diff --git a/.dockerignore b/.dockerignore index c0da87db10..9bab7cd314 100644 --- a/.dockerignore +++ b/.dockerignore @@ -10,6 +10,3 @@ docs/CP2K_INPUT .git* *~ \#*\# -/install -/spack -/spack_cache diff --git a/.gitattributes b/.gitattributes index b02a7aa9ae..2cffbc4078 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1,4 +1,5 @@ -CODEOWNERS export-ignore .gitattributes export-ignore -.git-blame-ignore-revs export-ignore .gitignore export-ignore +.gitmodules export-ignore +.pre-commit-config.yaml export-ignore +.github/** export-ignore diff --git a/.gitignore b/.gitignore index 1fed01a0bf..b2301adaae 100644 --- a/.gitignore +++ b/.gitignore @@ -1,16 +1,18 @@ # base directory structure -/bin/ -/build*/ -/doxygen/ /exe/ -/install*/ /lib/ /obj/ +/bin/ +/doxygen/ /regtesting/ +/install/ # ignore former git submodules /tools/prettify/fprettify +# ignore local arch files not meant to be shared +/arch/local* + # ensure people are not accidentally committing an old .svnignore when copying their stuff .svnignore @@ -98,7 +100,6 @@ build*/ # Spack build-* .spack_patched -/spack*/ ### CMake Patch ### # External projects diff --git a/CMakeLists.txt b/CMakeLists.txt index e5e5b846e5..f476b20107 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -10,13 +10,14 @@ cmake_minimum_required(VERSION 3.24) # include our cmake snippets set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${CMAKE_CURRENT_SOURCE_DIR}/cmake) -# Require out-of-source builds -file(TO_CMAKE_PATH "${CMAKE_BINARY_DIR}/CMakeLists.txt" LOC_PATH) +# ================================================================================================= +# REQUIRE OUT-OF-SOURCE BUILDS +file(TO_CMAKE_PATH "${PROJECT_BINARY_DIR}/CMakeLists.txt" LOC_PATH) if(EXISTS "${LOC_PATH}") message( FATAL_ERROR - "You cannot build in a source directory (or any directory with a CMakeLists.txt file). " - "Please make a build subdirectory.") + "You cannot build in a source directory (or any directory with a CMakeLists.txt file). Please make a build subdirectory." + ) endif() # ================================================================================================= @@ -35,7 +36,7 @@ project( cp2k DESCRIPTION "CP2K" HOMEPAGE_URL "https://www.cp2k.org" - VERSION "2026.2" + VERSION "2026.1" LANGUAGES Fortran C CXX) list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/cmake/modules") @@ -92,23 +93,22 @@ find_package(PkgConfig) # Define the paths for static libraries and executables # ############################################################################## set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY - ${PROJECT_BINARY_DIR}/lib + ${cp2k_BINARY_DIR}/lib CACHE PATH "Single output directory for building all libraries.") # Search for rocm in common locations foreach(__var ROCM_ROOT CRAY_ROCM_ROOT ORNL_ROCM_ROOT CRAY_ROCM_PREFIX ROCM_PREFIX CRAY_ROCM_DIR) if($ENV{${__var}}) - list(APPEND CMAKE_PREFIX_PATH $ENV{${__var}}) + list(APPEND CMAKE_PREFIX_PATH $ENV{__var}) set(ROCM_PATH - $ENV{${__var}} + $ENV{__var} CACHE PATH "Path to ROCm installation") endif() endforeach() -set(CMAKE_INSTALL_LIBDIR - "lib" - CACHE PATH "Default installation directory for libraries") +# set(CMAKE_INSTALL_LIBDIR "lib" CACHE PATH "Default installation directory for +# libraries") # ================================================================================================= # OPTIONS @@ -129,16 +129,11 @@ option(CP2K_USE_TBLITE "Enable TBLITE support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_FFTW3 "Enable FFTW3 support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_GREENX "Enable GreenX support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_HDF5 "Enable HDF5 support" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_LIBFCI "Enable LibFCI active-space solver support" - ${CP2K_USE_EVERYTHING}) option(CP2K_USE_LIBINT2 "Enable Libint2 support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_LIBTORCH "Enable LibTorch support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_LIBXC "Enable LibXC support" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_GAUXC "Enable GauXC support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_MPI "Enable MPI support" ${CP2K_USE_EVERYTHING}) -option(CP2K_USE_LIBXS - "Enable LIBXS support; required if OpenCL backend enabled" - ${CP2K_USE_EVERYTHING}) +option(CP2K_USE_PEXSI "Enable PEXSI support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_SPGLIB "Enable Spglib support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_TREXIO "Enable TREXIO support" ${CP2K_USE_EVERYTHING}) option(CP2K_USE_VORI "Enable Libvori support" ${CP2K_USE_EVERYTHING}) @@ -148,7 +143,6 @@ option( CP2K_USE_FFTW3_WITH_MKL "MKL has its own compatible implementation of the FFTW3 library. This option, when ON, will use the separate and original FFTW3 library." OFF) -option(CP2K_USE_DBCSR_CONFIG "Return DBCSR cmake configuration parameters" OFF) # MPI-enabled options cmake_dependent_option(CP2K_USE_COSMA "Enable COSMA support" @@ -171,23 +165,20 @@ cmake_dependent_option(CP2K_USE_SPLA "Enable SpLA support" ${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF) cmake_dependent_option(CP2K_USE_MIMIC "Enable MIMIC support" ${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF) -cmake_dependent_option(CP2K_USE_OPENPMD "Enable OpenPMD I/O support" - ${CP2K_USE_EVERYTHING} "CP2K_USE_MPI" OFF) - -cmake_dependent_option(CP2K_USE_LIBXSMM "Enable LIBXSMM JIT-kernel for LIBXS" - ${CP2K_USE_EVERYTHING} "CP2K_USE_LIBXS" OFF) - +cmake_dependent_option( + CP2K_USE_LIBXSMM "Enable libxsmm support" ${CP2K_USE_EVERYTHING} + "NOT CP2K_USE_ACCEL MATCHES \"OPENCL\"" ON) cmake_dependent_option(CP2K_USE_LIBVDWXC "Enable libvdwxc support with SIRIUS" ${CP2K_USE_EVERYTHING} "CP2K_USE_SIRIUS" OFF) # do not turn it on if sirius is built with the toolchain -cmake_dependent_option(CP2K_USE_SIRIUS_DFTD3 "Enable dftd3 sirius support" OFF - "CP2K_USE_SIRIUS" OFF) -cmake_dependent_option(CP2K_USE_SIRIUS_DFTD4 "Enable dftd4 sirius support" OFF - "CP2K_USE_SIRIUS" OFF) +cmake_dependent_option( + CP2K_USE_SIRIUS_DFTD4 "Enable dftd3 and dftd4 sirius support" OFF + "CP2K_USE_SIRIUS" OFF) cmake_dependent_option( CP2K_USE_SIRIUS_VCSQNM "Enable variable cell shape relaxation in SIRIUS" OFF "CP2K_USE_SIRIUS" OFF) + cmake_dependent_option(CP2K_USE_SIRIUS_NLCG "Enable nlcg method in SIRIUS" OFF "CP2K_USE_SIRIUS" OFF) @@ -196,17 +187,13 @@ cmake_dependent_option( "NOT CP2K_USE_ACCEL MATCHES \"OPENCL|HIP|CUDA\"" OFF) cmake_dependent_option( - CP2K_ENABLE_ELPA_GPU "Enable acceleration for elpa related functions." ON - "CP2K_USE_ACCEL MATCHES \"HIP|CUDA\"" OFF) + CP2K_ENABLE_DBM_GPU "Enable the dbm accelerated backend (mostly GPU)." ON + "CP2K_USE_ACCEL" OFF) cmake_dependent_option( CP2K_ENABLE_GRID_GPU "Enable acceleration for grid related functions." ON "CP2K_USE_ACCEL MATCHES \"HIP|CUDA\"" OFF) -cmake_dependent_option( - CP2K_ENABLE_DBM_GPU "Enable the dbm accelerated backend (mostly GPU)." ON - "CP2K_USE_ACCEL" OFF) - cmake_dependent_option( CP2K_ENABLE_PW_GPU "Enable the ffts accelerated backend (mostly GPU)." ON "CP2K_USE_ACCEL MATCHES \"HIP|CUDA\"" OFF) @@ -223,25 +210,27 @@ cmake_dependent_option(CP2K_ENABLE_FFTW3_THREADS_SUPPORT "Enable FFTW3 threads support" OFF "CP2K_USE_FFTW3" OFF) cmake_dependent_option( - CP2K_USE_CUSOLVER_MP "Enable cuSOLVERMp. Only active when CUDA is ON" OFF + CP2K_USE_CUSOLVER_MP + "Use Nvidia GPU accelerated eigensolver. Only active when CUDA is ON" OFF "CP2K_USE_ACCEL MATCHES \"CUDA\"" OFF) -cmake_dependent_option(CP2K_USE_NVHPC "Enable Nvidia NVHPC kit" OFF - "CP2K_USE_ACCEL MATCHES \"CUDA\"" OFF) +cmake_dependent_option(CP2K_USE_NVHPC OFF "Enable Nvidia NVHPC kit" + "(NOT CP2K_USE_ACCEL MATCHES \"CUDA\")" OFF) cmake_dependent_option( - CP2K_USE_SPLA_GEMM_OFFLOADING - "Enable SpLA dgemm offloading (only valid with GPU support on)" ON - "CP2K_USE_ACCEL MATCHES \"HIP|CUDA\" AND CP2K_USE_SPLA" OFF) + CP2K_USE_SPLA_GEMM_OFFLOADING ON + "Enable SpLA dgemm offloading (only valid with GPU support on)" + "(NOT CP2K_USE_ACCEL MATCHES \"NONE\") AND (CP2K_USE_SPLA)" OFF) cmake_dependent_option( - CP2K_USE_CRAY_PM_ACCEL_ENERGY - "Enable CRAY power management framework with gpu support" ON - "CP2K_USE_ACCEL MATCHES \"OPENCL|HIP|CUDA\" AND CP2K_USE_CRAY_PM_ENERGY" OFF) + CP2K_USE_CRAY_PM_ACCEL_ENERGY ON + "Enable CRAY power management framework with gpu support" + "(NOT CP2K_USE_ACCEL MATCHES \"NONE\") AND (CP2K_USE_CRAY_PM_ENERGY)" OFF) cmake_dependent_option( - CP2K_USE_LIBGINT "Enable LibGint support" ${CP2K_USE_EVERYTHING} - "CP2K_USE_ACCEL MATCHES \"CUDA\"" OFF) + CP2K_USE_LIBVDWXC OFF + "Compile CP2K with libvdwxc support when SIRIUS is compiled with it" + "CP2K_USE_SIRIUS" OFF) set(CP2K_BLAS_VENDOR "auto" @@ -261,7 +250,7 @@ set_property( "NVHPCBlas" "CUSTOM") -set(CP2K_SCALAPACK_VENDOR_LIST "MKL" "NVPL" "SCI" "GENERIC" "auto") +set(CP2K_SCALAPACK_VENDOR_LIST "MKL" "SCI" "GENERIC" "auto") set(CP2K_SCALAPACK_VENDOR "auto" CACHE STRING "ScaLAPACK vendor/generic backend") @@ -274,17 +263,6 @@ if(DEFINED CP2K_SCALAPACK_VENDOR) endif() endif() -set(CP2K_NVPL_SCALAPACK_MPI - "auto" - CACHE STRING "NVPL BLACS MPI interface") -set(CP2K_NVPL_SCALAPACK_MPI_LIST "auto" "mpich" "openmpi3" "openmpi4" - "openmpi5") -set_property(CACHE CP2K_NVPL_SCALAPACK_MPI - PROPERTY STRINGS ${CP2K_NVPL_SCALAPACK_MPI_LIST}) -if(NOT CP2K_NVPL_SCALAPACK_MPI IN_LIST CP2K_NVPL_SCALAPACK_MPI_LIST) - message(FATAL_ERROR "An invalid NVPL ScaLAPACK MPI interface was specified") -endif() - set(CP2K_DATA_DIR "default" CACHE STRING "Set the location for CP2K data") @@ -302,7 +280,6 @@ set(CP2K_SUPPORTED_CUDA_ARCHITECTURES V100 A100 H100 - GB10 A40) set(CP2K_SUPPORTED_HIP_ARCHITECTURES Mi50 @@ -317,7 +294,6 @@ set(CP2K_SUPPORTED_HIP_ARCHITECTURES V100 A100 H100 - GB10 A40) set(CP2K_WITH_GPU @@ -332,7 +308,6 @@ set_property( set(CP2K_USE_ACCEL "NONE" CACHE STRING "Set hardware acceleration support: CUDA, HIP, OPENCL") -string(TOUPPER "${CP2K_USE_ACCEL}" CP2K_USE_ACCEL) set_property(CACHE CP2K_USE_ACCEL PROPERTY STRINGS ${CP2K_SUPPORTED_ACCELERATION_TARGETS}) @@ -377,7 +352,7 @@ if(CP2K_ENABLE_CONSISTENCY_CHECKS) endif() set(CMAKE_RUNTIME_OUTPUT_DIRECTORY - ${PROJECT_BINARY_DIR}/bin + ${cp2k_BINARY_DIR}/bin CACHE PATH "Single output directory for building all executables.") # Python @@ -397,10 +372,14 @@ if(NOT Python_EXECUTABLE) REQUIRED) endif() -# The git hash (__COMPILE_REVISION) is refreshed at *build* time rather than -# here at configure time, see the cp2k_build_info target in src/CMakeLists.txt -# and cmake/GenerateCp2kBuildInfo.cmake, so that "git commit; ninja" embeds the -# new hash without requiring a re-run of cmake. +# get the git hash Get the latest abbreviated commit hash of the working branch +# As a fall back, e.g. in a container, try reading a file named "REVISION". +execute_process( + COMMAND bash -c "git log -1 --format=%h || cat REVISION" + WORKING_DIRECTORY ${CMAKE_CURRENT_LIST_DIR} + ERROR_QUIET + OUTPUT_VARIABLE CP2K_GIT_HASH + OUTPUT_STRIP_TRAILING_WHITESPACE) execute_process( COMMAND hostnamectl --transient @@ -408,7 +387,17 @@ execute_process( OUTPUT_VARIABLE CP2K_HOST_NAME OUTPUT_STRIP_TRAILING_WHITESPACE) +add_custom_target( + AlwaysCheckGit + COMMAND + ${CMAKE_COMMAND} -DRUN_CHECK_GIT_VERSION=1 + -Dpre_configure_dir=${pre_configure_dir} + -Dpost_configure_file=${post_configure_dir} + -DGIT_HASH_CACHE=${GIT_HASH_CACHE} -P ${CURRENT_LIST_DIR}/CheckGit.cmake + BYPRODUCTS ${post_configure_file}) + # MPI + if(CP2K_USE_MPI) get_property(REQUIRED_MPI_COMPONENTS GLOBAL PROPERTY ENABLED_LANGUAGES) list(REMOVE_ITEM REQUIRED_MPI_COMPONENTS CUDA) # CUDA does not have an MPI @@ -444,27 +433,19 @@ endif() # BLAS & LAPACK, PkgConfig find_package(Lapack REQUIRED) # also calls find_package(BLAS) +# SMM (Small Matrix-Matrix multiplication) +if(CP2K_USE_LIBXSMM) + find_package(LibXSMM REQUIRED) + message(STATUS "Using LIBXSMM for Small Matrix Multiplication") +endif() + # in practice it is always for any decent configuration. But I add a flags to # turn it off if(CP2K_USE_MPI) find_package(SCALAPACK REQUIRED) endif() -# SMM (Small Matrix-Matrix multiplication) -if(CP2K_USE_LIBXS) - find_package(libxs REQUIRED) - if(CP2K_USE_LIBXSMM) - find_package(libxsmm CONFIG REQUIRED) - message(STATUS "Using LIBXS + LIBXSMM for Small Matrix Multiplication\n") - else() - message(STATUS "Using LIBXS for Small Matrix Multiplication\n") - endif() -endif() - -# Resolve the accelerator architecture before discovering dependencies. CUDA/HIP -# dependencies may enable the corresponding language and otherwise initialize -# CMAKE_{CUDA|HIP}_ARCHITECTURES to the compiler default before CP2K can -# translate the legacy CP2K_WITH_GPU option. +# CUDA / ROCM easy for cuda a moving target for hip if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP)) set(CP2K_GPU_ARCH_NUMBER_K20X 35) @@ -474,7 +455,6 @@ if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP)) set(CP2K_GPU_ARCH_NUMBER_V100 70) set(CP2K_GPU_ARCH_NUMBER_A100 80) set(CP2K_GPU_ARCH_NUMBER_H100 90) - set(CP2K_GPU_ARCH_NUMBER_GB10 121) set(CP2K_GPU_ARCH_NUMBER_A40 86) set(CP2K_GPU_ARCH_NUMBER_Mi50 gfx906) set(CP2K_GPU_ARCH_NUMBER_Mi100 gfx908) @@ -508,7 +488,7 @@ if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP)) if(NOT _ignore_with_gpu_option) message( STATUS - "CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES" + "\nCP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES\n" ) if(CP2K_USE_ACCEL MATCHES CUDA) list(FIND CP2K_SUPPORTED_CUDA_ARCHITECTURES ${CP2K_WITH_GPU} @@ -535,31 +515,11 @@ if((CP2K_USE_ACCEL MATCHES CUDA) OR (CP2K_USE_ACCEL MATCHES HIP)) endif() endif() -message("\n------------------------------------------------------------") -message("- DBCSR -") -message("------------------------------------------------------------\n") - -if(CP2K_USE_DBCSR_CONFIG) - find_package(DBCSR 2.9 REQUIRED CONFIG) - if(CP2K_USE_MPI AND NOT DBCSR_USE_MPI) - message( - FATAL_ERROR - "DBCSR needs to be compiled with MPI support when CP2K MPI support is enabled" - ) - endif() -else() - find_package(DBCSR 2.8 REQUIRED) -endif() - set(CP2K_USE_HIP OFF) set(CP2K_USE_CUDA OFF) set(CP2K_USE_OPENCL OFF) if(CP2K_USE_ACCEL MATCHES "CUDA") - message("\n-----------------------------------------------------------") - message("- CUDA -") - message("-----------------------------------------------------------\n") - option(CP2K_WITH_GPU_PROFILING "Enable GPU profiling" OFF) # P100 is the default target. @@ -573,10 +533,14 @@ if(CP2K_USE_ACCEL MATCHES "CUDA") find_package(CUDAToolkit REQUIRED) endif() + message("\n-----------------------------------------------------------") + message("- CUDA -") + message("-----------------------------------------------------------\n") + message(STATUS "GPU architecture number: ${CMAKE_CUDA_ARCHITECTURES}") message(STATUS "GPU profiling enabled: ${CP2K_WITH_GPU_PROFILING}") - if(CP2K_WITH_GPU_PROFILING) + if(WITH_CUDA_PROFILING) find_library( CUDA_NVTOOLSEXT nvToolsExt PATHS ${CMAKE_CUDA_IMPLICIT_LINK_DIRECTORIES} @@ -644,38 +608,37 @@ message("------------------------------------------------------------\n") # PACKAGE DISCOVERY (compiler configuration can impact package discovery) find_package(OpenMP REQUIRED COMPONENTS Fortran C CXX) -# Discover OpenCL backend via LIBXSTREAM. +message("\n------------------------------------------------------------") +message("- DBCSR -") +message("------------------------------------------------------------\n") + +find_package(DBCSR 2.6 REQUIRED) + +# Discover CP2K_OPENCL_BACKEND. DBCSR must be discovered prior (DBCSR_DIR). if(CP2K_USE_ACCEL MATCHES "OPENCL") - if(NOT CP2K_USE_LIBXS) - message( - FATAL_ERROR - "CP2K_USE_LIBXS is not set but LIBXS is required for OpenCL backend.") - endif() message("\n------------------------------------------------------------") message("- OPENCL -") message("------------------------------------------------------------\n") - # Hint additional OpenCL locations (Intel oneAPI, CUDA toolkit) - if(DEFINED ENV{CMPLR_ROOT}) - list(APPEND CMAKE_PREFIX_PATH "$ENV{CMPLR_ROOT}") - endif() - if(DEFINED ENV{CUDA_PATH}) - list(APPEND CMAKE_PREFIX_PATH "$ENV{CUDA_PATH}") - endif() find_package(OpenCL REQUIRED) - find_package(libxstream REQUIRED) - message(STATUS "Using LIBXSTREAM for the OpenCL backend") - unset(CP2K_OPENCL_BACKEND CACHE) - if(EXISTS "${LIBXSTREAM_INCLUDE_DIRS}/libxstream/opencl") - set(CP2K_OPENCL_BACKEND "${LIBXSTREAM_INCLUDE_DIRS}/libxstream") - else() - set(CP2K_OPENCL_BACKEND "${LIBXSTREAM_INCLUDE_DIRS}") + set(CP2K_OPENCL_BACKEND "${DBCSR_DIR}/../../../include/acc/opencl") + if(NOT EXISTS ${CP2K_OPENCL_BACKEND}) + get_target_property(CP2K_DBCSR_INCLUDE_DIRS DBCSR::dbcsr + INTERFACE_INCLUDE_DIRECTORIES) + list(GET CP2K_DBCSR_INCLUDE_DIRS 0 CP2K_DBCSR_INCLUDE_DIR) + set(CP2K_OPENCL_BACKEND "${CP2K_DBCSR_INCLUDE_DIR}/acc/opencl") + endif() + + set(CP2K_OPENCL_SCRIPT + "${CP2K_OPENCL_BACKEND}/../../../share/opencl/acc_opencl.sh") + if(EXISTS ${CP2K_OPENCL_SCRIPT}) + set(CP2K_OPENCL_COMMON common/opencl_atomics.h common/opencl_common.h) + list(TRANSFORM CP2K_OPENCL_COMMON PREPEND ${CP2K_OPENCL_BACKEND}/) + set(CP2K_USE_OPENCL ON) + message(STATUS "OpenCL backend found") + else() + message(FATAL_ERROR "OpenCL backend not found") endif() - set(CP2K_OPENCL_SAMPLES "${LIBXSTREAM_SMM_DIR}") - set(CP2K_OPENCL_SCRIPT "${LIBXSTREAM_OPENCL_SCRIPT}") - set(CP2K_OPENCL_COMMON "${LIBXSTREAM_OPENCL_SCRIPT}") - set(CP2K_USE_OPENCL ON) - message(STATUS "OpenCL backend found") endif() message("\n------------------------------------------------------------") @@ -687,18 +650,7 @@ if(CP2K_USE_ELPA) endif() if(CP2K_USE_LIBXC) - find_package(Libxc 7 REQUIRED) -endif() - -if(CP2K_USE_GAUXC) - find_package(Threads REQUIRED) - find_package(gauxc REQUIRED CONFIG) - if(CP2K_USE_MPI AND NOT GAUXC_HAS_MPI) - message( - FATAL_ERROR - "CP2K is being configured with MPI, but a non-MPI installation of GauXC has been found." - ) - endif() + find_package(Libxc 7 REQUIRED CONFIG) endif() if(CP2K_USE_HDF5) @@ -733,41 +685,8 @@ endif() if(CP2K_USE_DLAF) find_package(DLAFFortran 0.4.0 REQUIRED) - if(TARGET DLAF::Fortran) - set(CP2K_DLAF_FORTRAN_TARGET DLAF::Fortran) - elseif(TARGET DLAF::DLAF_Fortran) - set(CP2K_DLAF_FORTRAN_TARGET DLAF::DLAF_Fortran) - else() - message(FATAL_ERROR "Could not find a DLA-Future-Fortran CMake target") - endif() - get_target_property(CP2K_DLAF_INCLUDE_DIRS DLAF::DLAF INTERFACE_INCLUDE_DIRECTORIES) - get_target_property(CP2K_DLAF_FORTRAN_INCLUDE_DIRS - ${CP2K_DLAF_FORTRAN_TARGET} INTERFACE_INCLUDE_DIRECTORIES) - if(CP2K_DLAF_FORTRAN_INCLUDE_DIRS) - list(APPEND CP2K_DLAF_INCLUDE_DIRS ${CP2K_DLAF_FORTRAN_INCLUDE_DIRS}) - else() - get_target_property(CP2K_DLAF_FORTRAN_LIBRARY ${CP2K_DLAF_FORTRAN_TARGET} - IMPORTED_LOCATION_RELEASE) - if(NOT CP2K_DLAF_FORTRAN_LIBRARY) - get_target_property(CP2K_DLAF_FORTRAN_LIBRARY ${CP2K_DLAF_FORTRAN_TARGET} - IMPORTED_LOCATION) - endif() - if(CP2K_DLAF_FORTRAN_LIBRARY) - get_filename_component(CP2K_DLAF_FORTRAN_PREFIX - "${CP2K_DLAF_FORTRAN_LIBRARY}" DIRECTORY) - get_filename_component(CP2K_DLAF_FORTRAN_PREFIX - "${CP2K_DLAF_FORTRAN_PREFIX}" DIRECTORY) - # we will need to fix this issue later because it requires small - # modifications of the dlaf build system. It should not be hardcoded. - if(EXISTS "${CP2K_DLAF_FORTRAN_PREFIX}/include/dlaf_fortran.mod") - list(APPEND CP2K_DLAF_INCLUDE_DIRS - "${CP2K_DLAF_FORTRAN_PREFIX}/include") - endif() - endif() - endif() - list(REMOVE_DUPLICATES CP2K_DLAF_INCLUDE_DIRS) get_target_property(CP2K_DLAF_LINK_LIBRARIES DLAF::dlaf.prop INTERFACE_LINK_LIBRARIES) message("${CP2K_DLAF_INCLUDE_DIRS} ${CP2K_DLAF_LINK_LIBRARIES}") @@ -816,28 +735,7 @@ endif() # Libint if(CP2K_USE_LIBINT2) - find_package(Libint2 CONFIG REQUIRED) - # Check Fortran interface - get_target_property(_libint2_include_dirs Libint2::int2 - INTERFACE_INCLUDE_DIRECTORIES) - find_file( - CP2K_LIBINT2_MOD_FILE - NAMES libint_f.mod - PATHS ${_libint2_include_dirs} "/usr/lib64/gfortran/modules") - if(NOT CP2K_LIBINT2_MOD_FILE) - message( - FATAL_ERROR "Libint2 was found, but its Fortran interface is missing") - endif() - get_filename_component(_libint2_mod_dir "${CP2K_LIBINT2_MOD_FILE}" DIRECTORY) - include_directories(BEFORE ${_libint2_include_dirs} "${_libint2_mod_dir}") -endif() - -if(CP2K_USE_LIBGINT) - find_package(LibGint REQUIRED) -endif() - -if(CP2K_USE_LIBFCI) - find_package(LibFCI REQUIRED) + find_package(Libint2 REQUIRED) endif() # Spglib @@ -857,35 +755,17 @@ if(CP2K_USE_SPLA) INTERFACE_INCLUDE_DIRECTORIES) get_target_property(CP2K_SPLA_LINK_LIBRARIES SPLA::spla INTERFACE_LINK_LIBRARIES) - if(NOT SPLA_GPU_BACKEND AND CP2K_USE_SPLA_GEMM_OFFLOADING) + if(NOT SPLA_GPU_BACKEND AND CP2K_USE_GEMM_OFFLOADING) + set(CP2K_USE_GEMM_OFFLOADING OFF) message( FATAL_ERROR - "SpLA should be compiled with GPU support if the gemm offloading is requested. Use -DCP2K_USE_SPLA_GEMM_OFFLOADING=OFF otherwise" + "SpLA should be compiled with GPU support if the gemm offloading is requested. Use -DCP2K_USE_GEMM_OFFLOADING=OFF otherwise" ) endif() endif() -# Sets CP2K_USE_DFTD4_V3 / CP2K_USE_DFTD4_V4_2 from dftd4_VERSION, which is -# populated by dftd4-config-version.cmake either directly via -# find_package(dftd4) or transitively via find_package(tblite). -macro(cp2k_detect_dftd4_api) - if(dftd4_VERSION VERSION_LESS "4.0.0") - message(STATUS "DFTD4: found version ${dftd4_VERSION}, using v3.x API") - set(CP2K_USE_DFTD4_V3 ON) - else() - set(CP2K_USE_DFTD4_V3 OFF) - endif() - if(dftd4_VERSION VERSION_GREATER_EQUAL "4.2.0") - message(STATUS "DFTD4: found version ${dftd4_VERSION}, using v4.2+ API") - set(CP2K_USE_DFTD4_V4_2 ON) - else() - set(CP2K_USE_DFTD4_V4_2 OFF) - endif() -endmacro() - if(CP2K_USE_DFTD4) find_package(dftd4 REQUIRED) - cp2k_detect_dftd4_api() endif() if(CP2K_USE_DEEPMD) @@ -901,20 +781,22 @@ if(CP2K_USE_PEXSI) endif() if(CP2K_USE_ACE) - find_package(pace REQUIRED CONFIG) - get_target_property(CP2K_ACE_INCLUDE_DIRS pace::pace + find_package(ACE REQUIRED) + get_target_property(CP2K_ACE_INCLUDE_DIRS cp2k::ACE INTERFACE_INCLUDE_DIRECTORIES) - get_target_property(CP2K_ACE_LINK_LIBRARIES pace::pace + get_target_property(CP2K_ACE_LINK_LIBRARIES cp2k::ACE INTERFACE_LINK_LIBRARIES) endif() if(CP2K_USE_TBLITE) + find_package(mctc-lib REQUIRED) + find_package(toml-f REQUIRED) + find_package(s-dftd3 REQUIRED) find_package(tblite REQUIRED) add_library(cp2k::tblite INTERFACE IMPORTED) target_link_libraries( cp2k::tblite INTERFACE tblite::tblite mctc-lib::mctc-lib dftd4::dftd4 toml-f::toml-f s-dftd3::s-dftd3) - cp2k_detect_dftd4_api() endif() # SIRIUS @@ -939,16 +821,6 @@ if(CP2K_USE_MIMIC) find_package(MiMiC REQUIRED) endif() -if(CP2K_USE_OPENPMD) - find_package(openPMD 0.16.1 REQUIRED) - if(NOT openPMD_HAVE_MPI) - message( - FATAL_ERROR - "Found serial build of openPMD at ${openPMD_DIR}. Provide either an MPI build or deactivate openPMD." - ) - endif() -endif() - if(CP2K_USE_MPI_F08 AND NOT MPI_Fortran_HAVE_F08_MODULE) message( FATAL_ERROR @@ -972,8 +844,9 @@ if(CP2K_USE_GREENX) # GreenX with AC requires GMP library find_library(GMP_LIBRARY NAMES gmp REQUIRED) get_filename_component(GMP_LIBRARY_PATH ${GMP_LIBRARY} DIRECTORY) - string(APPEND CMAKE_EXE_LINKER_FLAGS " -L${GMP_LIBRARY_PATH}") - string(APPEND CMAKE_SHARED_LINKER_FLAGS " -L${GMP_LIBRARY_PATH}") + set(CMAKE_EXE_LINKER_FLAGS ${CMAKE_EXE_LINKER_FLAGS} "-L${GMP_LIBRARY_PATH}") + set(CMAKE_SHARED_LINKER_FLAGS ${CMAKE_SHARED_LINKER_FLAGS} + "-L${GMP_LIBRARY_PATH}") add_library(cp2k::greenx INTERFACE IMPORTED) target_link_libraries(cp2k::greenx INTERFACE greenX::GXCommon greenX::LibGXAC @@ -1020,360 +893,323 @@ message( message( " - BLAS\n" # keep line break - " - Vendor: ${CP2K_BLAS_VENDOR}\n" - " - Include directories: ${CP2K_BLAS_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_BLAS_LINK_LIBRARIES}\n") + " - vendor: ${CP2K_BLAS_VENDOR}\n" + " - include directories: ${CP2K_BLAS_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_BLAS_LINK_LIBRARIES}\n\n") -message(" - LAPACK\n" - " - Include directories: ${CP2K_LAPACK_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_LAPACK_LINK_LIBRARIES}\n") +message(" - LAPACK\n" # keep line break + " - include directories: ${CP2K_LAPACK_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_LAPACK_LINK_LIBRARIES}\n\n") if(CP2K_USE_MPI) - message(" - MPI\n" " - Include directories: ${MPI_INCLUDE_DIRS}\n" - " - Libraries: ${MPI_LIBRARIES}") - + message(" - MPI\n" # keep line break + " - include directories: ${MPI_INCLUDE_DIRS}\n" + " - libraries: ${MPI_LIBRARIES}\n\n") if(CP2K_USE_MPI_F08) - message(" - MPI_F08: Enabled") - elseif(MPI_Fortran_HAVE_F08_MODULE) - message(" - MPI_F08: Available but disabled by default\n" - " Enable it with -DCP2K_USE_MPI_F08=ON.") + message(" - MPI_F08: ON\n") endif() - - message("\n" " - ScaLAPACK\n" " - Vendor: ${CP2K_SCALAPACK_VENDOR}\n" - " - Include directories: ${CP2K_SCALAPACK_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_SCALAPACK_LINK_LIBRARIES}\n") + if(MPI_Fortran_HAVE_F08_MODULE AND NOT CP2K_USE_MPI_F08) + message( + " - MPI_F08 is supposed by MPI but turned off by default.\n" + " To use it add -DCP2K_USE_MPI_F08=ON to the cmake command line\n\n") + endif() + message( + " - ScaLAPACK\n" # keep line break + " - vendor: ${CP2K_SCALAPACK_VENDOR}\n" + " - include directories: ${CP2K_SCALAPACK_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_SCALAPACK_LINK_LIBRARIES}\n\n") endif() -if(CP2K_USE_ACCEL MATCHES "CUDA" OR CP2K_USE_ACCEL MATCHES "HIP") - message(" - Hardware acceleration") +if((CP2K_USE_ACCEL MATCHES "CUDA") OR (CP2K_USE_ACCEL MATCHES "HIP")) + message(" - Hardware Acceleration:\n") if(CP2K_USE_ACCEL MATCHES "CUDA") - message(" - Backend: CUDA\n" - " - GPU architectures: ${CMAKE_CUDA_ARCHITECTURES}\n" - " - GPU profiling enabled: ${CP2K_WITH_GPU_PROFILING}") - else() - message(" - Backend: HIP\n" - " - GPU architectures: ${CMAKE_HIP_ARCHITECTURES}\n" - " - Flags: ${CMAKE_HIP_FLAGS}") + message(" - CUDA:\n" # let below line separate + " - GPU architecture number: ${CMAKE_CUDA_ARCHITECTURES}\n" + " - GPU profiling enabled: ${CP2K_WITH_CUDA_PROFILING}\n\n") + endif() + + if(CP2K_USE_ACCEL MATCHES "HIP") + message( + " - HIP:\n" # let below line separate + " - GPU target architecture: ${CP2K_WITH_GPU}\n" + " - GPU architecture number: ${CP2K_ACC_ARCH_NUMBER}\n" + " - FLAGS: ${CMAKE_HIP_FLAGS}") endif() message( - " - GPU-accelerated modules\n" - " - ELPA: ${CP2K_ENABLE_ELPA_GPU}\n" - " - GRID: ${CP2K_ENABLE_GRID_GPU}\n" - " - DBM: ${CP2K_ENABLE_DBM_GPU}\n" - " - PW: ${CP2K_ENABLE_PW_GPU}\n") + " - GPU accelerated modules\n" + " - PW module: ${CP2K_ENABLE_PW_GPU}\n" + " - GRID module: ${CP2K_ENABLE_GRID_GPU}\n" + " - DBM module: ${CP2K_ENABLE_DBM_GPU}\n\n") endif() if(CP2K_USE_CUSOLVER_MP) - message(" - cuSOLVERMp\n" - " - Include directories: ${CP2K_CUSOLVER_MP_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_CUSOLVER_MP_LINK_LIBRARIES}") - - if(CP2K_CUSOLVERMP_USE_NCCL) - message(" - NCCL Include directories: ${CP2K_NCCL_INCLUDE_DIRS}\n" - " - NCCL Libraries: ${CP2K_NCCL_LINK_LIBRARIES}") - else() - message(" - CAL Include directories: ${CP2K_CAL_INCLUDE_DIRS}\n" - " - CAL Libraries: ${CP2K_CAL_LINK_LIBRARIES}") - endif() - - message(" - UCC Include directories: ${CP2K_UCC_INCLUDE_DIRS}\n" - " - UCC Libraries: ${CP2K_UCC_LINK_LIBRARIES}\n" - " - UCX Libraries: ${CP2K_UCX_LINK_LIBRARIES}\n") + message( + " - CUSolverMP: \n" + " - library: ${CP2K_CUSOLVER_MP_LINK_LIBRARIES} \n" + " - include: ${CP2K_CUSOLVER_MP_INCLUDE_DIRS} \n" + " - CAL library: ${CP2K_CAL_LINK_LIBRARIES} \n" + " - CAL include: ${CP2K_CAL_INCLUDE_DIRS} \n" + " - ucc library: ${CP2K_UCC_LINK_LIBRARIES} \n" + " - ucx library: ${CP2K_UCX_LINK_LIBRARIES} \n" + " - ucc include: ${CP2K_UCC_INCLUDE_DIRS} \n") endif() if(CP2K_USE_LIBXC) - message(" - LibXC\n" " - Include directories: ${Libxc_INCLUDE_DIRS}\n" - " - Libraries: ${Libxc_LIBRARIES}\n") -endif() - -if(CP2K_USE_GAUXC) - message(" - GauXC\n" " - Package directory: ${gauxc_DIR}\n") + message( + " - LibXC\n" # let below line separate + " - version: ${Libxc_VERSION}\n" + " - include directories: ${Libxc_INCLUDE_DIRS}\n" + " - libraries: ${Libxc_LIBRARIES}\n\n") endif() if(CP2K_USE_SPGLIB) message(" - Spglib\n" - " - Include directories: ${CP2K_SPGLIB_INCLUDE_DIRS}\n") + " - include directories: ${CP2K_SPGLIB_INCLUDE_DIRS}\n\n") endif() if(CP2K_USE_LIBTORCH) - message(" - LibTorch\n" " - Extra CXX flags: ${TORCH_CXX_FLAGS}\n" - " - Include directories: ${TORCH_INCLUDE_DIRS}\n" - " - Libraries: ${TORCH_LIBRARY}\n") + message(" - LibTorch\n" " - extra CXX flags: ${TORCH_CXX_FLAGS}\n" + " - include directories: ${TORCH_INCLUDE_DIRS}\n" + " - libraries: ${TORCH_LIBRARY}\n") endif() if(CP2K_USE_HDF5) - message(" - HDF5\n" " - Include directories: ${HDF5_INCLUDE_DIRS}\n" - " - Libraries: ${HDF5_LIBRARIES}\n") -endif() - -if(CP2K_USE_OPENPMD) - message(" - OpenPMD\n" " - package directory: ${openPMD_DIR}\n") + message( + " - HDF5\n" # let below line separate + " - version: ${HDF5_VERSION}\n" + " - include directories: ${HDF5_INCLUDE_DIRS}\n" + " - libraries: ${HDF5_LIBRARIES}\n\n") endif() if(CP2K_USE_FFTW3) message(" - FFTW3\n" - " - Include directories: ${CP2K_FFTW3_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_FFTW3_LINK_LIBRARIES}\n") + " - include directories: ${CP2K_FFTW3_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_FFTW3_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_PLUMED) message(" - PLUMED\n" - " - Include directories: ${CP2K_PLUMED_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_PLUMED_LINK_LIBRARIES}\n") + " - include directories: ${CP2K_PLUMED_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_PLUMED_LINK_LIBRARIES}\n\n") endif() -if(CP2K_USE_LIBXS) - message(" - LIBXS\n" - " - Include directories: ${CP2K_LIBXS_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_LIBXS_LINK_LIBRARIES}\n") +if(CP2K_USE_LIBXSMM) + message( + " - LIBXSMM\n" + " - include directories: ${CP2K_LIBXSMM_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_LIBXSMMEXT_LINK_LIBRARIES};${CP2K_LIBXSMMF_LINK_LIBRARIES}\n\n" + ) endif() if(CP2K_USE_SPLA) - message(" - SpLA\n" " - Include directories: ${CP2K_SPLA_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_SPLA_LINK_LIBRARIES}\n") + message(" - SpLA\n" # keep line break + " - include directories: ${CP2K_SPLA_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_SPLA_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_SPLA_GEMM_OFFLOADING) - message(" - SpLA GEMM offloading\n") + message(" - SpLA GEMM offloading\n\n") endif() if(CP2K_USE_MIMIC) - message(" - MiMiC\n" - " - Include directories: ${CP2K_MIMIC_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_MIMIC_LINK_LIBRARIES}\n") + message(" - MiMiC\n" " - include directories: ${CP2K_MIMIC_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_MIMIC_LINK_LIBRARIES}\n\n") endif() -if(CP2K_USE_DFTD4 OR CP2K_USE_TBLITE) - message(" - DFTD4") - if(CP2K_USE_TBLITE) - message(" - Enabled via TBLITE") - endif() - message(" - Include directories: ${dftd4_INCLUDE_DIRS}\n" - " - Libraries: ${dftd4_LINK_LIBRARIES}\n") +if(CP2K_USE_DFTD4) + message(" - DFTD4\n" " - include directories : ${dftd4_INCLUDE_DIRS}\n" + " - libraries : ${dftd4_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_DEEPMD) - message(" - DeePMD\n") + message(" - DeePMD\n\n") endif() if(CP2K_USE_PEXSI) - message(" - PEXSI\n" - " - Include directories: ${CP2K_PEXSI_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_PEXSI_LINK_LIBRARIES}\n") + message(" - PEXSI\n" # keep line break + " - include directories: ${CP2K_PEXSI_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_PEXSI_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_ACE) message( - " - ACE\n" - " - Include directories: ${CP2K_ACE_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_ACE_LINK_LIBRARIES};${CP2K_ACE_YAML_LINK_LIBRARIES};${CP2K_ACE_CNPY_LINK_LIBRARIES}\n" + " - ACE\n" # keep line break + " - include directories: ${CP2K_ACE_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_ACE_LINK_LIBRARIES};${CP2K_ACE_YAML_LINK_LIBRARIES};${CP2K_ACE_CNPY_LINK_LIBRARIES}\n\n" ) endif() if(CP2K_USE_LIBSMEAGOL) - message(" - LibSMEAGOL\n" - " - Include directories: ${CP2K_LIBSMEAGOL_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_LIBSMEAGOL_LINK_LIBRARIES}\n") + message(" - LibSMEAGOL\n" + " - include directories: ${CP2K_LIBSMEAGOL_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_LIBSMEAGOL_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_TBLITE) - message(" - TBLITE\n" " - Include directories: ${tblite_INCLUDE_DIRS}\n" - " - Libraries: ${tblite_LINK_LIBRARIES}\n") + message(" - TBLITE :\n" + " - include directories : ${tblite_INCLUDE_DIRS}\n" + " - tblite libraries : ${tblite_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_SIRIUS) - message(" - SIRIUS\n" - " - Include directories: ${CP2K_SIRIUS_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_SIRIUS_LINK_LIBRARIES}\n") + message(" - SIRIUS\n" + " - include directories: ${CP2K_SIRIUS_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_SIRIUS_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_COSMA) - message(" - COSMA\n" - " - Include directories: ${CP2K_COSMA_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_COSMA_LINK_LIBRARIES}\n") + message(" - COSMA\n" # keep line break + " - include directories: ${CP2K_COSMA_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_COSMA_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_LIBINT2) - message(" - Libint2\n" - " - Include directories: ${CP2K_LIBINT2_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_LIBINT2_LINK_LIBRARIES}\n") -endif() - -if(CP2K_USE_LIBGINT) - message(" - LibGint\n" - " - include directories: ${CP2K_LIBGINT_INCLUDE_DIRS}\n" - " - libraries: ${CP2K_LIBGINT_LINK_LIBRARIES}\n\n") -endif() - -if(CP2K_USE_LIBFCI) - message(" - LibFCI\n" " - Libraries: ${CP2K_LIBFCI_LINK_LIBRARIES}\n") + message(" - Libint2\n" + " - include directories: ${CP2K_LIBINT2_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_LIBINT2_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_VORI) - message(" - Libvori\n" " - Libraries: ${CP2K_LIBVORI_LINK_LIBRARIES}\n") + message(" - Libvori\n" " - libraries: ${CP2K_LIBVORI_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_ELPA) - message(" - ELPA\n" " - Include directories: ${CP2K_ELPA_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_ELPA_LINK_LIBRARIES}\n") + message(" - ELPA\n" # keep line break + " - include directories: ${CP2K_ELPA_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_ELPA_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_DLAF) - message(" - DLA-Future\n" - " - Include directories: ${CP2K_DLAF_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_DLAF_LINK_LIBRARIES}\n") + message(" - DLA-Future\n" + " - include directories: ${CP2K_DLAF_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_DLAF_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_TREXIO) - message(" - TREXIO\n" - " - Include directories: ${CP2K_TREXIO_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_TREXIO_LINK_LIBRARIES}\n") + message(" - TREXIO\n" + " - include directories: ${CP2K_TREXIO_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_TREXIO_LINK_LIBRARIES}\n\n") endif() if(CP2K_USE_GREENX) - message(" - GreenX\n" - " - Include directories: ${CP2K_GREENX_INCLUDE_DIRS}\n" - " - Libraries: ${CP2K_GREENX_LINK_LIBRARIES}\n") + message(" - GreenX\n" + " - include directories: ${CP2K_GREENX_INCLUDE_DIRS}\n" + " - libraries: ${CP2K_GREENX_LINK_LIBRARIES}\n\n") endif() message( "--------------------------------------------------------------------\n" "- -\n" - "- Dependencies not included in this build -\n" + "- List of dependencies not included in this build -\n" "- -\n" "--------------------------------------------------------------------\n") if(NOT CP2K_USE_MPI) - message(" - MPI") + message(" - MPI") endif() -if(NOT CP2K_USE_DFTD4 AND NOT CP2K_USE_TBLITE) - message(" - DFTD4") +if(NOT CP2K_USE_DFTD4) + message(" - DFTD4") endif() if(NOT CP2K_USE_DEEPMD) - message(" - DeePMD") + message(" - DeePMD") endif() if(NOT CP2K_USE_PEXSI) - message(" - PEXSI") + message(" - PEXSI") endif() if(NOT CP2K_USE_ACE) - message(" - ACE (libpace)") + message(" - ACE (libpace)") endif() if(NOT CP2K_USE_TBLITE) - message(" - TBLITE") + message(" - TBLITE") endif() if(NOT CP2K_USE_SIRIUS) - message(" - SIRIUS") + message(" - SIRIUS") endif() if(NOT CP2K_USE_SPGLIB) - message(" - Spglib") + message(" - Spglib") endif() if(NOT CP2K_USE_LIBSMEAGOL) - message(" - LibSMEAGOL") + message(" - LibSMEAGOL") endif() if(NOT CP2K_USE_COSMA) - message(" - COSMA") + message(" - COSMA") endif() if(NOT CP2K_USE_SPLA) - message(" - SpLA") + message(" - SpLA") endif() if(NOT CP2K_USE_MIMIC) - message(" - MiMiC") + message(" - MiMiC") endif() if(NOT CP2K_USE_HDF5) - message(" - HDF5") + message(" - HDF5") endif() -if(CP2K_USE_ACCEL MATCHES "NONE") - message(" - Hardware acceleration") +if(${CP2K_USE_ACCEL} MATCHES "NONE") + message(" - GPU acceleration is disabled") endif() if(NOT CP2K_USE_ELPA) - message(" - ELPA") + message(" - ELPA") endif() if(NOT CP2K_USE_DLAF) - message(" - DLA-Future") + message(" - DLA-Future") endif() if(NOT CP2K_USE_PLUMED) - message(" - PLUMED") -endif() - -if(NOT CP2K_USE_LIBXS) - message(" - LIBXS") + message(" - PLUMED") endif() if(NOT CP2K_USE_LIBXSMM) - message(" - LIBXSMM") + message(" - LIBXSMM") endif() if(NOT CP2K_USE_LIBINT2) - message(" - Libint2") -endif() - -if(NOT CP2K_USE_LIBGINT) - message(" - LibGint") -endif() - -if(NOT CP2K_USE_LIBFCI) - message(" - LibFCI") + message(" - Libint2") endif() if(NOT CP2K_USE_LIBXC) - message(" - LibXC") -endif() - -if(NOT CP2K_USE_GAUXC) - message(" - GauXC") + message(" - LibXC") endif() if(NOT CP2K_USE_VORI) - message(" - Libvori") + message(" - Libvori") endif() if(NOT CP2K_USE_FFTW3) - message(" - FFTW3") - message( - WARNING - "FFTW3 may become mandatory in future releases of CP2K. Calculations requiring large grid sizes may not work properly without FFTW3. Please consider installing and enabling it." - ) + message(" - FFTW3") endif() if(NOT CP2K_USE_LIBTORCH) - message(" - LibTorch") + message(" - LibTorch") endif() if(NOT CP2K_USE_TREXIO) - message(" - TREXIO") -endif() - -if(NOT CP2K_USE_OPENPMD) - message(" - OpenPMD") + message(" - TREXIO") endif() if(NOT CP2K_USE_GREENX) - message(" - GreenX") + message(" - GreenX") endif() message( - "\n" - "After building and installing CP2K, run the regtests with:\n" - " ${PROJECT_SOURCE_DIR}/tests/do_regtest.py ${CMAKE_INSTALL_PREFIX}/bin ${__cp2k_ext}\n" -) + "\n\n" # let below line separate + "After building CP2K the regtests can be run with the following command:\n" + " ./tests/do_regtest.py ${cp2k_BINARY_DIR}/bin ${__cp2k_ext}\n\n") # files needed for cmake @@ -1397,29 +1233,3 @@ install( DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/cp2k" FILES_MATCHING PATTERN "*.cmake") - -# Create symlink: popt -> psmp, sopt -> ssmp -foreach(__ext_pair "psmp:popt" "ssmp:sopt") - string(REPLACE ":" ";" __ext_list ${__ext_pair}) - list(GET __ext_list 0 __src_ext) - list(GET __ext_list 1 __link_ext) - if(__cp2k_ext MATCHES ${__src_ext}) - if(IS_ABSOLUTE "${CMAKE_INSTALL_BINDIR}") - set(__cp2k_alias_bindir "${CMAKE_INSTALL_BINDIR}") - else() - set(__cp2k_alias_bindir - "\${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_BINDIR}") - endif() - - install( - CODE " - set(__cp2k_alias_bindir \"\$ENV{DESTDIR}${__cp2k_alias_bindir}\") - message(STATUS \"Creating symlink: cp2k.${__link_ext} -> cp2k.${__src_ext}\") - execute_process( - COMMAND \"${CMAKE_COMMAND}\" -E create_symlink - \"cp2k.${__src_ext}\" - \"\${__cp2k_alias_bindir}/cp2k.${__link_ext}\" - COMMAND_ERROR_IS_FATAL ANY) - ") - endif() -endforeach() diff --git a/CODEOWNERS b/CODEOWNERS deleted file mode 100644 index d3d4ab7015..0000000000 --- a/CODEOWNERS +++ /dev/null @@ -1,73 +0,0 @@ -# Top-level files -/* @cp2k/cp2k-admins - -# Data -/data/ @mkrack @juerghutter - -# CMake -/cmake/ @mkrack @mtaillefumier @RMeli -/CMakeLists.txt @mkrack @mtaillefumier @RMeli - -# Spack -/tools/spack/ @mkrack @mtaillefumier @RMeli -/make_cp2k.sh @mkrack @mtaillefumier @RMeli - -# Toolchain -/tools/toolchain/ @mkrack @oschuett - -# Testing + Conventions -/tools/conventions/ @mkrack @oschuett -/tools/precommit/ @mkrack @oschuett -/tools/dashboard/ @mkrack @oschuett -/tools/docker/ @mkrack @oschuett - -# Load bearing APIs and files -/src/fm/ @fstein93 @oschuett -/src/pw/ @fstein93 @oschuett -/src/pw_env/ @fstein93 @oschuett -/src/mpiwrap/ @fstein93 @oschuett -/src/dbm/ @fstein93 @oschuett -/src/dbt/ @fstein93 @oschuett -/src/dbx/ @fstein93 @oschuett -/src/base/ @fstein93 @oschuett -/src/start/ @fstein93 @oschuett -/src/f77_interface.F @fstein93 @oschuett -/tests/do_regtest.py @fstein93 @oschuett -/tests/matcher_classes.py @fstein93 @oschuett - -# Offload + Grid -/src/offload/ @mtaillefumier @oschuett -/src/grid/ @mtaillefumier @oschuett - -# SIRIUS -/src/sirius_interface.F @mtaillefumier @RMeli -/src/*pwdft* @mtaillefumier @RMeli - -# DLA-Future -/src/fm/*dlaf* @RMeli @mtaillefumier - -# PAO -/src/pao_* @oschuett -/tools/pao-ml/ @oschuett - -# Path integrals and NNP -/src/motion/pint_* @hforbert -/src/motion/helium_* @hforbert -/src/nnp_* @hforbert - -# Dispersion + tblite -/src/qs_dispersion_* @jpoto -/src/tblite_* @jpoto - -# NEGF -/src/negf_* @dryndyk - -# Post Hartree-Fock -/src/mp2_* @JWilhelm @fstein93 -/src/rpa_* @JWilhelm @fstein93 -/src/gw_* @JWilhelm @fstein93 - -# Post SCF -/src/qs_scf_post_* @marci73 @juerghutter - -#EOF diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md deleted file mode 120000 index ae39e00f29..0000000000 --- a/CONTRIBUTING.md +++ /dev/null @@ -1 +0,0 @@ -./docs/development/onboarding.md \ No newline at end of file diff --git a/INSTALL.md b/INSTALL.md index 01b2094da6..624e310c1e 100644 --- a/INSTALL.md +++ b/INSTALL.md @@ -10,33 +10,12 @@ For more details on downloading CP2K, see . ## 2. Install prerequisites -### Method 1: make_cp2k.sh +The easiest way to build CP2K with all its dependencies is as a +[Docker container](./tools/docker/README.md). -The easiest way to build CP2K with its dependencies is via the `make_cp2k.sh` script, which builds -CP2K using Spack and CMake locally within the CP2K_ROOT folder. - -The script can either be sourced with: - -```shell -source ./make_cp2k.sh -``` - -or run in a subshell with: - -```shell -./make_cp2k.sh -``` - -You can run the following command to get information about how to use this script: - -```shell -./make_cp2k.sh --help -``` - -Note: it is recommended to install podman to take advantage of a spack cache. This will accelerate -the build of the CP2K dependencies with Spack significantly. - -### Method 2: Toolchain +CP2K supports GPU acceleration via CUDA (for NVIDIA GPUs), HIP/ROCm (for AMD GPUs), and OpenCL (for +a range of devices). If you wish to build with GPU support, please ensure to review sections 2i +(CUDA), 2w (ROCm/HIP), and 2x (OpenCL) in this document for detailed instructions. Alternatively, the [toolchain script](./tools/toolchain/install_cp2k_toolchain.sh) can also be run directly. @@ -52,35 +31,18 @@ cd tools/toolchain/ ./install_cp2k_toolchain.sh --help ``` -CP2K supports GPU acceleration via CUDA (for NVIDIA GPUs), HIP/ROCm (for AMD GPUs), and OpenCL (for -a range of devices). If you wish to build with GPU support, please see the -[manual](https://manual.cp2k.org/trunk/technologies/accelerators/index.html). - - Launch toolchain script (example option choice for NVIDIA/CUDA): ```shell ./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \ - --with-fftw=system --enable-cuda + --with-fftw=system --with-reflapack=no --enable-cuda ``` - For AMD/ROCm/HIP support, use: ```shell ./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \ - --with-fftw=system --enable-hip -``` - -- Build and install CP2K with prepared toolchain environment: - -```shell -./build_cp2k.sh -``` - -It is also available to make installed program and dependencies outside the source tree: - -```shell -./install_cp2k_toolchain.sh --install-dir=/opt/cp2k/toolchain -./build_cp2k.sh --prefix /opt/cp2k + --with-fftw=system --with-reflapack=no --enable-hip ``` ## 3. Compile diff --git a/README.md b/README.md index c8f5f199a1..bf11e94b18 100644 --- a/README.md +++ b/README.md @@ -37,14 +37,11 @@ help on git, see [Git Tips & Tricks](https://github.com/cp2k/cp2k/wiki/Git-Tips- ## Install CP2K -CP2K manual provides installation instructions for below available methods: - -- [Build from Source](https://manual.cp2k.org/trunk/getting-started/build-from-source.html) -- [Build with Spack](https://manual.cp2k.org/trunk/getting-started/build-with-spack.html) -- [Install from Distribution](https://manual.cp2k.org/trunk/getting-started/distributions.html) +The easiest way to build CP2K with all of its dependencies is as a +[Docker container](./tools/docker/README.md). For building CP2K from scratch, including GPU acceleration for NVIDIA (CUDA), AMD (HIP/ROCm), or -OpenCL devices, also see the [installation instructions](./INSTALL.md). +OpenCL devices, see the [installation instructions](./INSTALL.md). ## Links diff --git a/REVISION b/REVISION new file mode 100644 index 0000000000..f4309c66a7 --- /dev/null +++ b/REVISION @@ -0,0 +1 @@ +git:5e54ba2 diff --git a/benchmarks/CI/H2O-128_md_elpa.inp b/benchmarks/CI/H2O-128_md_elpa.inp deleted file mode 100644 index 12a7f27f70..0000000000 --- a/benchmarks/CI/H2O-128_md_elpa.inp +++ /dev/null @@ -1,457 +0,0 @@ -&GLOBAL - PREFERRED_DIAG_LIBRARY ELPA - PRINT_LEVEL low - PROJECT H2O-128_md - RUN_TYPE MD -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 4 - TEMPERATURE 300.0 - TIMESTEP 0.5 - &END MD -&END MOTION - -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 480 - REL_CUTOFF 60 - &END MGRID - &PRINT - &HIRSHFELD off - &END HIRSHFELD - &MULLIKEN off - &END MULLIKEN - &END PRINT - &QS - EPS_DEFAULT 1.0E-14 - &END QS - &SCF - EPS_SCF 1.0E-7 - MAX_SCF 20 - SCF_GUESS atomic - &OT on - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF on - EPS_SCF 1.0E-7 - MAX_SCF 3 - &END OUTER_SCF - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 15.6404 15.6404 15.6404 - &END CELL - # 128 H2O (TIP5P,1bar,300K) a = 15.6404 - &COORD - O 4.963362 8.433745 6.522726 - O 8.071195 10.247451 13.276063 - O 13.850862 12.652854 15.313528 - O 10.628770 14.045936 13.059901 - O 6.325463 12.328145 3.498946 - O 3.583600 12.446390 8.539707 - O 14.871126 15.358423 8.766155 - O 13.901523 10.863702 1.750201 - O 14.067166 0.862917 3.662820 - O 10.133858 15.114355 5.659292 - O 12.335899 11.027651 13.245276 - O 11.020881 3.916524 5.030404 - O 9.394684 6.531654 5.826834 - O 11.080390 7.885268 7.198950 - O 8.896688 8.249600 3.615318 - O 7.353156 1.137779 5.346406 - O 14.726780 7.918215 10.773641 - O 1.861458 11.989979 2.208095 - O 5.043121 6.543380 9.229162 - O 8.759694 11.116925 3.548469 - O 6.997656 8.373444 9.806165 - O 6.063005 12.809828 7.806901 - O 10.366591 5.779853 2.712706 - O 1.542969 4.767262 12.213947 - O 10.685570 14.507915 8.519941 - O 12.849421 13.198702 9.038657 - O 0.963120 14.402597 12.834647 - O 7.797670 4.829150 12.447033 - O 3.835427 3.788119 12.965881 - O 3.376860 4.479186 1.446663 - O 2.947460 1.489874 9.046559 - O 3.108796 14.723769 5.201095 - O 15.204514 8.599951 0.959433 - O 15.219684 4.238425 15.684030 - O 4.100649 1.057601 2.040112 - O 11.001052 2.229682 10.064311 - O 0.478278 0.949105 2.102755 - O 13.497545 5.548164 10.181923 - O 7.506276 1.277199 9.722916 - O 7.428299 4.380540 1.411980 - O 7.928952 14.363028 9.316256 - O 0.355839 11.996260 13.602596 - O 10.664734 7.760921 14.011072 - O 2.130951 6.397562 4.547882 - O 6.997688 7.117398 14.170903 - O 9.843852 1.807540 1.906473 - O 4.765738 9.146359 2.409067 - O 4.102297 1.274905 6.068037 - O 15.014340 11.743955 4.053518 - O 12.695114 13.021970 5.787211 - O 13.858302 3.507332 4.146316 - O 7.022070 10.109293 7.424303 - O 5.539291 5.159365 2.927469 - O 9.768643 11.517745 11.838411 - O 10.503632 1.060928 12.343495 - O 5.637836 14.137294 5.298814 - O 13.230577 15.494257 12.417538 - O 10.087712 12.367132 5.676113 - O 3.823444 11.248314 3.611973 - O 2.764628 9.932668 12.219621 - O 6.337327 1.214539 14.384465 - O 9.932541 13.322345 2.141626 - O 8.026468 1.856250 12.446566 - O 12.678267 4.212245 7.543967 - O 13.171058 4.494997 1.771265 - O 1.270597 13.402991 7.043142 - O 2.561666 15.503539 15.004783 - O 9.418846 5.882450 0.091388 - O 13.279532 8.467153 13.191095 - O 14.784685 10.103797 9.128104 - O 5.420783 3.626432 15.485019 - O 5.484596 2.586023 3.716333 - O 13.407464 7.649770 5.701169 - O 14.491627 2.828827 13.502603 - O 6.975558 5.474364 6.932584 - O 3.311237 6.301528 6.829047 - O 0.998842 3.600800 9.862514 - O 9.866483 10.306933 7.180898 - O 2.074137 10.679976 15.509320 - O 11.018416 9.906723 0.630304 - O 1.183950 1.843702 7.098684 - O 14.873704 5.527544 6.848733 - O 2.173299 7.943131 2.110457 - O 4.449383 11.930616 11.079086 - O 1.710425 14.756574 10.096897 - O 6.694784 0.922595 1.239003 - O 4.564438 11.918442 15.363533 - O 5.477639 4.707670 11.065326 - O 11.342444 0.223097 3.577043 - O 7.426077 12.972512 11.521810 - O 11.491853 1.563182 7.107076 - O 4.794353 4.113581 6.561312 - O 11.305735 3.619278 0.282229 - O 1.481140 5.957409 8.624482 - O 0.119546 10.931817 6.783795 - O 2.484663 6.791214 15.186771 - O 13.950657 12.916459 11.346835 - O 6.051702 14.320089 13.213208 - O 2.417817 14.602343 2.749723 - O 3.040699 10.496700 6.149311 - O 8.648120 3.218837 3.744312 - O 5.305757 2.668899 9.163911 - O 6.031135 7.542813 4.011356 - O 15.264572 0.530244 15.103544 - O 1.202379 11.443873 10.338401 - O 14.305770 2.092612 10.350492 - O 7.239758 12.387106 14.813865 - O 7.341353 9.684340 0.723854 - O 5.857541 9.676357 11.912006 - O 15.332365 7.094962 14.318822 - O 10.447327 8.207812 9.585339 - O 9.866363 4.445989 10.955351 - O 13.658983 0.219428 6.214705 - O 7.322356 13.965677 1.578063 - O 0.644540 4.039583 5.338294 - O 11.742745 10.899134 8.906616 - O 0.863237 3.520934 2.306355 - O 12.841333 10.018102 4.330247 - O 8.609050 2.288503 7.430427 - O 11.067694 12.559978 15.366360 - O 11.923672 3.212040 13.107757 - O 11.306237 6.632227 11.461951 - O 12.437417 7.860470 2.936097 - O 1.645609 7.437039 11.743266 - O 10.045665 4.639989 7.951130 - O 3.297915 13.397525 13.230354 - O 2.464454 1.557718 12.716823 - O 4.302185 8.124888 13.787389 - H 4.581468 7.718593 7.031593 - H 5.435252 7.997984 5.813033 - H 8.381737 9.538324 13.839031 - H 7.875012 10.964336 13.879239 - H 14.014609 12.142905 16.106856 - H 14.391871 12.234836 14.643601 - H 10.739569 13.533892 13.861004 - H 10.132364 13.472919 12.475551 - H 5.425531 12.003488 3.468104 - H 6.310811 13.012792 4.167733 - H 2.831114 13.037692 8.558619 - H 3.397989 11.844750 7.818728 - H 14.215688 14.710076 8.508709 - H 14.915685 15.962115 8.024669 - H 14.442896 10.979475 2.531061 - H 13.131333 10.387571 2.060586 - H 13.235552 0.480036 3.383444 - H 14.167503 0.581424 4.572175 - H 9.268459 15.423495 5.391430 - H 10.724909 15.435978 4.978521 - H 12.682383 11.900242 13.058822 - H 11.530377 10.974348 12.730956 - H 10.862047 3.493530 5.874252 - H 11.866334 3.570906 4.744068 - H 10.010906 6.860110 6.481524 - H 9.772826 5.701645 5.536446 - H 10.713257 8.747058 7.002065 - H 10.930529 7.769221 8.137196 - H 9.008071 7.846692 4.476416 - H 9.404635 7.694874 3.023287 - H 7.885169 1.417698 6.091281 - H 6.462912 1.407047 5.572662 - H 14.465524 8.122806 11.671483 - H 14.387942 7.036249 10.620165 - H 1.079976 11.549099 2.541476 - H 1.854266 11.812527 1.267515 - H 5.627954 7.254025 9.492195 - H 5.358566 6.280575 8.364489 - H 8.728012 10.160756 3.517346 - H 7.843327 11.389131 3.499416 - H 7.064983 9.034969 9.117627 - H 6.681536 8.854422 10.570991 - H 6.096247 13.255760 6.960573 - H 5.135401 12.812072 8.043075 - H 10.251809 4.879805 3.017615 - H 11.247569 6.019998 2.999828 - H 2.425379 4.423632 12.353605 - H 1.622138 5.706596 12.380127 - H 10.435334 14.464737 7.597038 - H 9.863861 14.392213 8.997057 - H 12.151749 13.846631 8.940295 - H 12.401656 12.354243 8.987406 - H 1.041376 14.716046 11.933616 - H 0.431193 15.065997 13.274178 - H 7.657165 5.609226 12.983662 - H 7.113550 4.871097 11.778862 - H 4.492907 4.226503 12.425723 - H 4.197120 3.813194 13.851760 - H 3.028991 5.174958 0.888880 - H 2.608925 4.123752 1.894070 - H 2.354380 1.561214 8.298628 - H 2.601814 2.111564 9.687076 - H 2.496453 14.284442 5.791230 - H 2.669671 14.716265 4.350599 - H 14.931000 9.483201 0.711861 - H 14.543448 8.311558 1.588759 - H 14.806603 3.662787 15.040418 - H 15.806913 4.791820 15.169104 - H 3.487941 1.365078 1.372072 - H 3.735668 0.223182 2.334673 - H 10.930358 1.492019 10.670189 - H 11.783438 2.701109 10.350422 - H 0.373431 0.943162 1.151333 - H -0.331325 0.562024 2.435836 - H 13.328483 5.602953 9.241365 - H 13.904987 4.690509 10.302961 - H 7.979807 1.447145 10.537237 - H 7.699278 0.361971 9.519594 - H 7.879980 3.677583 1.878957 - H 6.921010 4.830270 2.087726 - H 7.276262 13.850239 8.839522 - H 7.900170 14.017994 10.208643 - H 0.566590 12.917379 13.449771 - H 0.097504 11.663383 12.743127 - H 10.275806 6.980124 14.405182 - H 10.496386 7.665796 13.073607 - H 2.563595 6.556361 3.708934 - H 1.500251 7.112689 4.631806 - H 7.206023 7.863029 13.607998 - H 6.088301 7.261122 14.432801 - H 9.059286 1.416705 1.521847 - H 9.511490 2.498088 2.479979 - H 5.181015 8.567468 3.048333 - H 3.954045 8.698238 2.171213 - H 3.323672 1.528105 6.563885 - H 3.866094 0.442374 5.658975 - H 14.146610 12.079728 4.278314 - H 15.272574 11.219653 4.811577 - H 12.716562 12.455880 6.558777 - H 11.770411 13.059590 5.542791 - H 14.153945 2.652228 3.833869 - H 13.419264 3.899892 3.391747 - H 6.656515 10.977596 7.255036 - H 6.361994 9.501768 7.090470 - H 4.712486 5.080316 2.451678 - H 5.521694 4.441294 3.560158 - H 9.189146 10.923676 12.315377 - H 9.179345 12.154039 11.433330 - H 10.671879 0.186135 12.693725 - H 9.549978 1.142946 12.350583 - H 4.689829 14.268322 5.317390 - H 5.985844 14.953053 4.938731 - H 12.546401 14.844149 12.257863 - H 12.876821 16.308055 12.058620 - H 9.756019 13.254250 5.814793 - H 9.607961 12.048315 4.911635 - H 3.064895 11.422889 3.054873 - H 4.291140 10.542078 3.166190 - H 2.001271 10.248909 12.702851 - H 2.907174 10.590416 11.538974 - H 5.648267 1.877288 14.431286 - H 6.585421 1.061461 15.296193 - H 9.740490 12.519628 2.626387 - H 10.584255 13.059982 1.491498 - H 7.455032 1.571433 13.159709 - H 7.941730 2.809647 12.437319 - H 13.106722 3.411333 7.241976 - H 13.240150 4.919265 7.226727 - H 12.368225 4.300614 1.287626 - H 13.862495 4.466405 1.109956 - H 0.601526 14.024395 7.330255 - H 0.816229 12.561332 7.005843 - H 2.606189 15.728879 14.075552 - H 1.751050 15.909700 15.311648 - H 8.495514 5.631109 0.068638 - H 9.589849 6.084955 1.011160 - H 13.316729 9.402787 13.389684 - H 12.379524 8.213880 13.396205 - H 13.918259 10.505485 9.192801 - H 14.676156 9.235384 9.515806 - H 6.242915 3.976825 15.827883 - H 4.811725 3.679161 16.221565 - H 5.094286 2.686336 4.584564 - H 4.898319 1.984198 3.257728 - H 13.959261 6.906132 5.943560 - H 12.760208 7.707487 6.403991 - H 14.969381 3.387665 12.889672 - H 13.602198 2.792224 13.150740 - H 7.679644 4.993292 7.367401 - H 7.415258 5.972883 6.243836 - H 3.810284 5.488758 6.747876 - H 2.838344 6.376576 6.000209 - H 1.201385 4.317435 9.261147 - H 1.095921 3.984260 10.734160 - H 8.983144 9.978931 7.349300 - H 9.731317 11.166458 6.781926 - H 2.882211 11.167225 15.348581 - H 1.472398 10.982022 14.828945 - H 10.205799 9.598641 1.031516 - H 11.290942 9.189004 0.058604 - H 0.558492 1.215423 6.737713 - H 1.132569 2.597863 6.511459 - H 15.392637 5.068030 6.188591 - H 15.494223 5.717274 7.552430 - H 1.359386 8.375518 1.851964 - H 2.491619 7.530928 1.307342 - H 3.930723 12.466553 11.679082 - H 4.127627 12.165120 10.208619 - H 1.031873 14.870889 9.431517 - H 2.312758 15.486507 9.953288 - H 6.898133 0.021480 1.489743 - H 5.806915 1.068076 1.565740 - H 4.879440 12.531428 16.027803 - H 5.343283 11.696347 14.853331 - H 5.304646 5.468144 10.510363 - H 5.487486 3.966167 10.460093 - H 10.682669 0.812386 3.211437 - H 11.375385 -0.510655 2.963240 - H 6.968873 13.462683 12.205132 - H 6.748898 12.423743 11.126193 - H 11.398639 1.428458 8.050152 - H 10.636236 1.331547 6.745834 - H 5.559402 4.680155 6.660940 - H 4.741233 3.634449 7.388260 - H 10.965383 2.838195 0.718466 - H 10.526206 4.126248 0.055186 - H 2.151544 6.183022 7.979588 - H 1.693196 6.493418 9.388654 - H -0.065205 10.491692 7.613487 - H 0.934641 10.534254 6.477533 - H 1.612127 6.933760 14.819901 - H 3.084290 7.085600 14.501194 - H 14.370852 13.670525 11.760422 - H 13.655238 13.242663 10.496806 - H 5.117003 14.119782 13.262678 - H 6.094269 15.275850 13.243879 - H 1.684983 15.055245 2.332511 - H 2.318871 13.688619 2.482233 - H 3.301587 10.821578 5.287555 - H 3.569324 9.709332 6.279080 - H 9.402765 3.485324 4.269409 - H 8.068278 2.776805 4.364491 - H 5.849660 1.904585 9.354240 - H 4.458877 2.303173 8.908431 - H 5.856290 6.650150 3.713341 - H 6.956707 7.685055 3.813075 - H 14.578215 -0.136917 15.110099 - H 15.036706 1.101780 14.370293 - H 0.862260 12.331047 10.222329 - H 0.576388 10.884751 9.878239 - H 15.013369 2.687846 10.597944 - H 14.749248 1.349716 9.941024 - H 7.635604 12.750784 15.605874 - H 7.063281 13.149121 14.262122 - H 6.630981 10.323694 0.777061 - H 6.910682 8.837082 0.837471 - H 6.518696 10.163169 12.404063 - H 5.158628 10.311483 11.755901 - H 14.513415 7.228639 13.841660 - H 15.188680 7.517995 15.165361 - H 10.884896 7.694003 10.264136 - H 9.537008 8.263555 9.875929 - H 10.169920 3.541428 11.031858 - H 9.058984 4.472429 11.468839 - H 12.939998 0.748518 6.560183 - H 13.359162 -0.684568 6.310259 - H 6.806079 13.363518 2.113876 - H 8.230720 13.707514 1.734455 - H 1.376337 4.428271 4.859101 - H 0.026246 3.773603 4.657706 - H 11.202848 10.713245 9.674853 - H 11.207901 10.618858 8.163906 - H 0.837038 2.574495 2.447059 - H 0.139223 3.694244 1.704691 - H 13.344499 9.479144 4.940640 - H 12.047898 10.250105 4.812811 - H 8.179005 2.196707 8.280643 - H 8.921781 3.193061 7.416086 - H 11.996578 12.747212 15.501818 - H 11.029996 11.611989 15.239368 - H 11.753251 3.258077 14.048538 - H 11.376661 2.489403 12.799853 - H 10.727878 5.872638 11.392980 - H 12.187517 6.272930 11.359562 - H 12.694899 7.220715 3.599910 - H 12.399226 8.692890 3.407107 - H 1.995254 8.322850 11.839802 - H 0.706423 7.563149 11.608147 - H 10.003095 4.632780 8.907355 - H 10.980630 4.590207 7.752146 - H 3.257893 13.092363 14.136724 - H 2.487394 13.891684 13.107495 - H 2.594800 2.360087 13.222239 - H 3.067392 1.638961 11.977840 - H 4.204283 7.807066 12.889816 - H 4.120864 9.063058 13.730900 - &END COORD - &KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL diff --git a/benchmarks/CI/H2O-32_md_elpa.inp b/benchmarks/CI/H2O-32_md_elpa.inp deleted file mode 100644 index c02f009066..0000000000 --- a/benchmarks/CI/H2O-32_md_elpa.inp +++ /dev/null @@ -1,169 +0,0 @@ -&GLOBAL - PREFERRED_DIAG_LIBRARY ELPA - PRINT_LEVEL low - PROJECT H2O-32_md - RUN_TYPE MD -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 4 - TEMPERATURE 300.0 - TIMESTEP 0.5 - &END MD -&END MOTION - -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 480 - REL_CUTOFF 60 - &END MGRID - &PRINT - &HIRSHFELD off - &END HIRSHFELD - &MULLIKEN off - &END MULLIKEN - &END PRINT - &QS - EPS_DEFAULT 1.0E-14 - &END QS - &SCF - EPS_SCF 1.0E-7 - MAX_SCF 20 - SCF_GUESS atomic - &OT on - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF on - EPS_SCF 1.0E-7 - MAX_SCF 3 - &END OUTER_SCF - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 9.8528 9.8528 9.8528 - &END CELL - # 32 H2O (TIP5P,1bar,300K) a = 9.8528 - &COORD - O 2.280398 9.146539 5.088696 - O 1.251703 2.406261 7.769908 - O 1.596302 6.920128 0.656695 - O 2.957518 3.771868 1.877387 - O 0.228972 5.884026 6.532308 - O 9.023431 6.119654 0.092451 - O 7.256289 8.493641 5.772041 - O 5.090422 9.467016 0.743177 - O 6.330888 7.363471 3.747750 - O 7.763819 8.349367 9.279457 - O 8.280798 3.837153 5.799282 - O 8.878250 2.025797 1.664102 - O 9.160372 0.285100 6.871004 - O 4.962043 4.134437 0.173376 - O 2.802896 8.690383 2.435952 - O 9.123223 3.549232 8.876721 - O 1.453702 1.402538 2.358278 - O 6.536550 1.146790 7.609732 - O 2.766709 0.881503 9.544263 - O 0.856426 2.075964 5.010625 - O 6.386036 1.918950 0.242690 - O 2.733023 4.452756 5.850203 - O 4.600039 9.254314 6.575944 - O 3.665373 6.210561 3.158420 - O 3.371648 6.925594 7.476036 - O 5.287920 3.270653 6.155080 - O 5.225237 6.959594 9.582991 - O 0.846293 5.595877 3.820630 - O 9.785620 8.164617 3.657879 - O 8.509982 4.430362 2.679946 - O 1.337625 8.580920 8.272484 - O 8.054437 9.221335 1.991376 - H 1.762019 9.820429 5.528454 - H 3.095987 9.107088 5.588186 - H 0.554129 2.982634 8.082024 - H 1.771257 2.954779 7.182181 - H 2.112148 6.126321 0.798136 - H 1.776389 7.463264 1.424030 - H 3.754249 3.824017 1.349436 - H 3.010580 4.524142 2.466878 - H 0.939475 5.243834 6.571945 - H 0.515723 6.520548 5.877445 - H 9.852960 6.490366 0.393593 - H 8.556008 6.860063 -0.294256 - H 7.886607 7.941321 6.234506 - H 7.793855 9.141028 5.315813 - H 4.467366 9.971162 0.219851 - H 5.758685 10.102795 0.998994 - H 6.652693 7.917443 3.036562 - H 6.711966 7.743594 4.539279 - H 7.751955 8.745180 10.150905 - H 7.829208 9.092212 8.679343 - H 8.312540 3.218330 6.528858 - H 8.508855 4.680699 6.189990 - H 9.742249 1.704975 1.922581 - H 8.799060 2.876412 2.095861 - H 9.505360 1.161677 6.701213 - H 9.920117 -0.219794 7.161006 - H 4.749903 4.186003 -0.758595 - H 5.248010 5.018415 0.403676 - H 3.576065 9.078451 2.026264 - H 2.720238 9.146974 3.273164 - H 9.085561 4.493058 9.031660 - H 9.215391 3.166305 9.749133 - H 1.999705 2.060411 1.927796 - H 1.824184 0.564565 2.081195 - H 7.430334 0.849764 7.438978 - H 6.576029 1.537017 8.482885 - H 2.415851 1.576460 8.987338 - H 2.276957 0.099537 9.289499 - H 1.160987 1.818023 4.140602 - H 0.350256 2.874437 4.860741 - H 5.768804 2.638450 0.375264 - H 7.221823 2.257514 0.563730 - H 3.260797 5.243390 5.962382 - H 3.347848 3.732214 5.988196 - H 5.328688 9.073059 5.982269 - H 5.007063 9.672150 7.334875 - H 4.566850 6.413356 3.408312 - H 3.273115 7.061666 2.963521 - H 3.878372 7.435003 6.843607 - H 3.884673 6.966316 8.283117 - H 5.918240 3.116802 5.451335 - H 5.355924 2.495093 6.711958 - H 5.071858 7.687254 10.185667 - H 6.106394 7.112302 9.241707 - H 1.637363 5.184910 4.169264 - H 0.427645 4.908936 3.301903 - H 9.971698 7.227076 3.709104 - H 10.647901 8.579244 3.629806 - H 8.046808 5.126383 2.213838 - H 7.995317 4.290074 3.474723 - H 1.872601 7.864672 7.930401 - H 0.837635 8.186808 8.987268 - H 8.314696 10.115534 2.212519 - H 8.687134 8.667252 2.448452 - &END COORD - &KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL diff --git a/benchmarks/CI/H2O-512_md_elpa.inp b/benchmarks/CI/H2O-512_md_elpa.inp deleted file mode 100644 index 6a9db0f31f..0000000000 --- a/benchmarks/CI/H2O-512_md_elpa.inp +++ /dev/null @@ -1,1609 +0,0 @@ -&GLOBAL - PREFERRED_DIAG_LIBRARY ELPA - PRINT_LEVEL low - PROJECT H2O-512_md - RUN_TYPE MD -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 4 - TEMPERATURE 300.0 - TIMESTEP 0.5 - &END MD -&END MOTION - -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 480 - REL_CUTOFF 60 - &END MGRID - &PRINT - &HIRSHFELD off - &END HIRSHFELD - &MULLIKEN off - &END MULLIKEN - &END PRINT - &QS - EPS_DEFAULT 1.0E-14 - &END QS - &SCF - EPS_SCF 1.0E-7 - MAX_SCF 20 - SCF_GUESS atomic - &OT on - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF on - EPS_SCF 1.0E-7 - MAX_SCF 3 - &END OUTER_SCF - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 24.8630 24.8630 24.8630 - &END CELL - # 512 H2O (TIP5P,1bar,300K) a = 24.8630 - &COORD - O 5.357672 6.517790 6.936854 - O 4.887309 4.899408 9.024651 - O 3.704028 18.190211 17.070457 - O 10.744906 13.792984 12.230983 - O 22.465103 6.037655 5.674296 - O 23.685353 1.494315 9.535479 - O 2.716637 23.129008 5.494492 - O 14.310945 5.694160 5.278034 - O 11.784980 2.098577 13.358818 - O 9.564986 11.564551 5.429830 - O 2.554286 8.707963 21.720312 - O 2.209220 10.848472 6.577872 - O 2.329277 11.901974 2.001279 - O 9.021675 4.043125 20.545760 - O 16.684808 1.128290 4.854912 - O 2.101754 8.733456 9.496156 - O 6.713834 1.819340 11.658394 - O 7.823417 4.752648 4.630713 - O 4.247169 2.138667 3.895984 - O 6.352877 2.780506 8.189811 - O 24.592511 10.607364 1.634240 - O 5.416903 4.290060 22.023861 - O 5.960434 6.439007 1.823941 - O 8.352339 7.568577 8.138398 - O 2.390981 4.129449 9.503580 - O 7.112722 15.530819 3.815938 - O 7.844036 10.170873 6.887484 - O 11.857819 10.459720 3.551882 - O 7.135817 11.620657 2.193342 - O 6.359557 12.734225 13.425503 - O 5.173458 17.008853 15.051378 - O 7.610957 7.640854 3.630923 - O 1.491928 6.030857 7.800444 - O 12.187191 2.783914 1.090348 - O 23.406962 4.221159 10.197556 - O 17.721963 24.561249 8.627677 - O 6.122085 11.779548 8.123560 - O 5.085116 24.238840 3.200855 - O 11.153865 6.623649 8.284463 - O 16.899124 3.317139 8.830483 - O 7.180868 1.790253 3.725346 - O 11.731813 2.684916 9.995532 - O 10.114287 13.936704 8.642131 - O 6.393670 3.652447 1.903166 - O 1.143654 0.744108 5.414528 - O 4.797499 10.881720 12.103062 - O 8.384307 24.632905 1.655937 - O 1.723619 2.525143 22.299914 - O 0.586466 8.541199 4.604103 - O 9.685970 2.568459 2.775733 - O 8.330993 5.072039 10.913098 - O 23.932773 3.991176 0.165970 - O 3.435642 12.355673 8.541284 - O 9.206849 11.418170 11.571746 - O 10.666485 23.864498 3.269145 - O 1.674053 6.214854 4.215126 - O 11.316282 4.009067 7.626862 - O 20.686646 0.895772 1.404600 - O 10.663838 14.045325 5.351935 - O 8.727838 4.290575 7.258732 - O 7.485573 7.735102 10.703638 - O 11.322974 11.528560 9.469609 - O 5.922839 9.165646 5.486712 - O 13.053158 14.954409 4.536846 - O 0.797970 7.131394 20.385825 - O 1.401983 11.858711 16.688151 - O 22.855752 13.034168 12.633482 - O 6.837371 10.238487 21.729585 - O 1.842998 2.780732 19.560102 - O 6.322436 4.699619 13.005328 - O 6.863409 22.656109 22.071176 - O 13.545326 5.177995 18.899193 - O 8.418722 2.740734 0.205648 - O 8.712718 8.099770 21.736511 - O 0.369425 3.543151 14.390014 - O 22.210958 9.793594 19.344973 - O 7.337967 14.514631 11.833136 - O 8.574648 4.809495 14.446586 - O 1.316619 23.628628 17.636176 - O 5.797061 6.788479 18.550235 - O 21.411485 23.094177 18.747743 - O 9.107359 24.508636 18.643791 - O 2.546206 17.764947 20.104451 - O 5.583979 0.358909 0.581748 - O 6.972668 10.480214 10.560283 - O 3.302496 9.577433 14.351027 - O 12.975697 10.461308 17.736236 - O 3.009522 9.696814 18.887301 - O 2.217698 23.175509 22.592761 - O 8.563817 17.486934 16.931842 - O 7.098998 10.884072 17.319724 - O 11.670059 5.840564 16.977906 - O 10.228646 7.902647 18.383917 - O 5.266490 8.149376 22.724135 - O 22.564492 8.410275 1.359939 - O 5.791903 9.402529 19.384884 - O 2.124142 14.037266 15.363204 - O 5.694274 20.424565 19.290210 - O 5.199312 24.123009 14.220643 - O 12.862734 3.669963 15.538763 - O 23.404455 14.008160 15.189744 - O 5.740468 1.943015 20.128737 - O 12.145426 12.483223 20.717252 - O 10.870202 8.268760 23.705759 - O 7.968843 5.848698 17.079682 - O 4.934048 23.005336 23.819312 - O 9.176409 14.560373 16.852081 - O 4.069662 6.528520 20.541153 - O 23.893273 3.019422 19.585859 - O 24.503240 8.661798 24.039531 - O 8.443427 1.795428 22.103733 - O 0.864631 4.763111 11.474500 - O 23.570954 7.015743 16.678121 - O 10.970669 1.787293 18.397634 - O 10.641283 4.982946 2.050351 - O 5.022342 6.531793 11.244147 - O 0.430091 4.841776 22.693640 - O 3.907910 8.266005 2.213034 - O 17.072488 1.326614 2.305467 - O 3.739327 17.125760 10.442362 - O 7.928957 5.560702 22.509520 - O 5.613844 23.166567 17.474036 - O 10.748880 12.115281 16.176036 - O 1.712701 9.096907 16.484555 - O 4.699391 6.198443 24.246626 - O 9.727986 14.294761 21.794279 - O 9.009544 3.504671 17.817240 - O 16.025184 7.157583 23.139984 - O 22.631297 18.720577 14.996927 - O 24.250959 22.376518 22.750033 - O 4.661139 4.880401 4.921825 - O 12.455828 24.797012 8.113004 - O 3.223312 20.384877 23.356598 - O 4.112313 16.419630 0.090189 - O 22.913922 7.489335 14.135209 - O 13.329513 24.374764 3.484039 - O 8.872099 12.364771 14.346871 - O 11.823162 17.150561 7.799296 - O 4.782890 1.378211 6.496227 - O 24.350547 19.810546 3.989225 - O 11.777564 2.127570 4.527857 - O 8.164846 8.313992 1.107735 - O 19.961655 9.687250 6.996069 - O 2.300405 3.228746 6.270491 - O 24.631272 18.149659 10.994207 - O 7.038668 22.087271 14.024561 - O 3.822013 11.058027 4.412963 - O 24.348460 15.563389 4.506717 - O 9.992786 20.464843 1.272327 - O 5.389782 13.856461 19.981235 - O 2.262236 24.012434 0.792417 - O 9.388614 19.200093 9.795799 - O 20.109291 9.809493 1.826189 - O 6.668490 22.599740 7.142765 - O 14.483553 22.857211 1.253274 - O 8.267137 17.839075 14.186074 - O 9.719129 15.500156 3.338952 - O 10.251720 21.682249 10.697148 - O 3.671258 0.953569 12.510377 - O 17.087224 15.130035 11.566949 - O 4.664774 21.475290 4.442102 - O 14.707475 14.619338 2.472155 - O 6.088297 12.498366 4.434618 - O 7.016034 14.283535 8.976047 - O 23.331375 21.840886 2.075237 - O 1.031608 10.359150 13.013887 - O 15.205392 0.706050 8.324756 - O 11.185230 18.085279 11.626079 - O 2.224814 18.571560 8.591280 - O 2.489587 11.880895 11.193538 - O 10.542976 18.186835 2.912389 - O 2.091245 19.446032 4.518946 - O 23.506589 20.319744 6.607068 - O 4.056026 24.028041 7.520700 - O 5.656116 21.723823 11.860820 - O 24.272929 12.352342 5.068588 - O 24.515168 20.122116 18.062025 - O 5.205340 16.222336 7.534733 - O 13.952803 1.054588 12.199961 - O 3.088342 15.359642 18.597987 - O 7.453531 0.392750 8.478920 - O 9.674361 0.411915 12.620403 - O 15.769876 11.679333 3.561627 - O 19.326664 18.061867 24.151116 - O 6.346184 17.267060 11.972311 - O 1.901263 12.987793 19.278689 - O 12.950084 17.809738 4.077894 - O 2.210460 1.350129 9.662382 - O 3.356569 22.320453 15.481402 - O 10.412311 4.547734 12.555064 - O 6.343748 19.352745 10.339340 - 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H 9.203195 11.027796 6.134978 - H 2.255310 8.992949 22.583809 - H 3.468532 8.457638 21.853446 - H 2.655313 10.879429 5.731542 - H 1.912434 9.942131 6.659711 - H 1.474482 11.471590 1.983234 - H 2.715207 11.705000 1.147762 - H 9.066356 3.112734 20.766231 - H 8.392835 4.407445 21.168706 - H 16.148059 0.371542 5.090423 - H 17.531982 0.959260 5.267169 - H 1.255111 9.134307 9.299315 - H 2.020130 7.833281 9.181110 - H 6.395914 0.926594 11.523620 - H 5.958799 2.374809 11.464464 - H 6.881869 4.841955 4.778169 - H 8.065321 5.538891 4.141289 - H 3.351213 2.474845 3.874099 - H 4.471961 2.115001 4.826113 - H 5.713006 3.400578 8.539538 - H 7.060980 3.330127 7.854045 - H 23.853519 11.067940 2.031721 - H 24.349715 9.682440 1.676651 - H 4.832408 4.993198 21.740674 - H 6.197419 4.741548 22.345085 - H 6.155574 5.512627 1.682614 - H 6.533461 6.697567 2.545756 - H 9.280572 7.430030 7.950195 - H 7.911099 6.822808 7.731745 - H 2.330109 3.175343 9.550553 - H 2.094146 4.431417 10.362030 - H 6.878519 15.707274 4.727115 - H 6.503630 16.063124 3.304188 - H 7.288296 9.812328 6.195508 - H 7.970150 9.442488 7.495581 - H 11.710617 11.042689 4.296671 - H 12.795773 10.529588 3.374142 - H 6.496352 11.073912 1.736848 - H 7.965297 11.153335 2.094321 - H 6.742970 13.365363 12.816495 - H 7.112405 12.316894 13.844175 - H 5.151594 16.056921 15.149255 - H 5.944607 17.176766 14.509744 - H 7.000568 8.278923 4.000415 - H 8.464232 7.892501 3.984232 - H 0.606261 5.759490 7.559227 - H 1.815404 5.324549 8.359661 - H 13.054495 2.565245 0.749469 - H 11.579604 2.310646 0.521941 - H 23.595025 3.285202 10.127926 - H 22.514852 4.261706 10.542125 - H 17.420826 23.709902 8.310257 - H 16.922316 25.014028 8.895611 - H 6.751912 11.391472 7.516150 - H 6.155093 11.215597 8.896284 - H 5.071971 24.357318 2.251107 - H 5.031114 25.126779 3.554240 - H 11.461436 7.214533 7.597085 - H 11.575444 6.943374 9.082134 - H 16.809144 3.327393 7.877577 - H 16.114862 2.864470 9.140736 - H 6.226722 1.864642 3.742775 - H 7.452522 1.975964 4.624205 - H 11.549804 3.125396 9.165423 - H 11.143838 1.929606 10.000391 - H 10.525849 14.436034 9.347481 - H 9.174636 14.027996 8.800100 - H 7.090170 3.443926 2.525773 - H 5.718716 2.994248 2.068827 - H 1.724688 1.455525 5.683818 - H 0.392680 0.811331 6.004232 - H 4.417005 10.292582 12.754501 - H 5.065701 11.652135 12.603823 - H 7.829748 25.248837 1.177060 - H 8.018171 24.617807 2.540215 - H 1.244960 1.701104 22.389785 - H 2.528796 2.390722 22.799768 - H -0.329756 8.501067 4.878252 - H 0.557479 8.917291 3.724360 - H 9.558117 2.232210 1.888703 - H 8.887797 2.322108 3.243134 - H 8.177721 4.420608 10.228717 - H 9.231633 4.914897 11.196623 - H 24.467719 3.268561 -0.162501 - H 24.303183 4.192672 1.025288 - H 2.910586 11.751997 8.015811 - H 4.331920 12.226776 8.230959 - H 8.706584 11.516697 12.381844 - H 8.618123 10.947321 10.981886 - H 10.234409 24.487366 2.684698 - H 10.573765 23.019144 2.829813 - H 2.093730 5.975225 5.041372 - H 1.415393 7.128803 4.333549 - H 11.448796 4.893181 7.968937 - H 11.942001 3.934223 6.906373 - H 20.276857 0.065226 1.646464 - H 20.556007 1.458969 2.167472 - H 10.406052 13.124585 5.396832 - H 10.524008 14.377210 6.238802 - H 9.647136 4.025035 7.283457 - H 8.499707 4.279321 6.329183 - H 7.992171 7.981780 9.929855 - H 7.904636 6.934648 11.019694 - H 10.620502 11.271174 10.066700 - H 11.013869 12.342625 9.072139 - H 5.347231 9.867569 5.183047 - H 5.326789 8.478024 5.783582 - H 12.261518 14.418925 4.589720 - H 12.741920 15.853702 4.639976 - H 0.149751 6.927123 21.059855 - H 1.477480 7.622752 20.847415 - H 1.743218 10.965866 16.739329 - H 0.477436 11.749878 16.465438 - H 22.471255 12.425576 12.002602 - H 23.730353 13.215692 12.289454 - H 6.427671 10.039125 20.887781 - H 6.348053 9.715351 22.364510 - H 0.896449 2.881319 19.459310 - H 1.986502 2.795580 20.506368 - H 6.908901 4.376490 12.321311 - H 6.903510 5.111611 13.644740 - H 6.167077 22.728478 22.723951 - H 7.587082 23.166416 22.434656 - H 13.067510 5.265964 19.723927 - H 12.950859 5.533170 18.238367 - H 7.723204 3.330019 0.497591 - H 8.732228 3.126248 -0.612474 - H 7.845555 8.478218 21.881553 - H 8.993893 8.459480 20.895214 - H 0.673593 2.694664 14.712170 - H -0.530555 3.612221 14.708602 - H 22.211283 9.883111 20.297978 - H 23.086298 9.468684 19.134150 - H 7.512272 14.297277 10.917381 - H 6.832814 15.326791 11.795067 - H 8.195247 4.081204 14.938398 - H 9.370643 4.447391 14.057349 - H 1.492845 23.717987 18.572761 - H 0.416391 23.306475 17.591027 - H 5.143759 6.908397 17.860998 - H 6.525251 6.344171 18.115997 - H 20.648786 22.595634 18.454524 - H 22.150870 22.691798 18.292076 - H 8.365545 24.620702 19.238253 - H 8.714228 24.213753 17.822375 - H 1.933332 18.299564 19.599672 - H 2.067334 17.539270 20.901937 - H 5.500704 -0.421975 0.034465 - H 4.824533 0.894627 0.352662 - H 6.315200 10.534068 11.253873 - H 7.253543 9.565172 10.566381 - H 3.105307 8.967863 13.639850 - H 2.792928 9.252900 15.093490 - H 12.633022 10.470807 18.629945 - H 12.767704 9.586251 17.408750 - H 3.947897 9.567916 18.749208 - H 2.853873 9.389194 19.780260 - H 1.510521 22.586404 22.855607 - H 1.855676 24.053475 22.712545 - H 8.148132 17.547798 17.791919 - H 8.131364 18.161343 16.408020 - H 7.990882 10.728463 17.630468 - H 7.002555 10.302140 16.565877 - H 11.572486 4.947343 16.647954 - H 11.614282 6.392090 16.197559 - H 11.080597 7.493589 18.231989 - H 9.600504 7.184463 18.307228 - H 5.449521 7.821629 23.604654 - H 4.985911 7.376589 22.233924 - H 22.164760 7.640792 0.954548 - H 21.831120 9.002896 1.524857 - H 6.038613 8.477856 19.366265 - H 6.223011 9.781407 18.618836 - H 1.671638 13.298226 15.769764 - H 3.036361 13.754412 15.299319 - H 5.315647 21.121336 19.826291 - H 5.199047 19.641305 19.529969 - H 4.491829 23.595230 14.590979 - H 5.865290 23.485268 13.963755 - H 13.513230 4.328558 15.295170 - H 13.355994 3.018227 16.036926 - H 23.262686 14.847025 14.751067 - H 23.548393 13.385839 14.476841 - H 5.665058 2.746133 20.644048 - H 4.838567 1.720296 19.898082 - H 12.020717 13.278089 20.198728 - H 11.706200 12.667005 21.547635 - H 9.970680 8.135091 23.407054 - H 10.951213 7.711858 24.480051 - H 8.518321 5.170026 17.471740 - H 7.956598 5.637922 16.146058 - H 4.689858 22.156142 24.187378 - H 4.153563 23.295713 23.347340 - H 9.750212 13.810535 16.694840 - H 9.271908 15.103824 16.069922 - H 3.305183 6.331256 19.999959 - H 4.794259 6.591988 19.918930 - H 23.575957 2.912636 20.482597 - H 23.480027 3.826677 19.279591 - H 24.208693 7.879452 23.573259 - H 23.723340 8.976692 24.496511 - H 8.595693 0.980190 22.581680 - H 7.490542 1.880243 22.071347 - H 0.061484 4.288061 11.261158 - H 0.946163 4.682067 12.424772 - H 22.956258 6.460921 17.158281 - H 23.118272 7.224023 15.860852 - H 10.460562 1.047499 18.727373 - H 11.407470 1.448347 17.616256 - H 10.093631 4.598039 2.734571 - H 11.269053 4.294785 1.829962 - H 5.737755 7.154404 11.114640 - H 5.308302 5.986736 11.977203 - H -0.509981 4.693073 22.795539 - H 0.789468 3.977482 22.493449 - H 3.125267 8.298475 1.662900 - H 4.297777 7.412137 2.025559 - H 17.805749 1.940343 2.349004 - H 16.772353 1.246681 3.210874 - H 3.362300 17.604145 11.180758 - H 3.051526 16.516078 10.175063 - H 8.318765 6.381550 22.208703 - H 8.339236 5.397231 23.358744 - H 4.929907 23.834668 17.519883 - H 6.046602 23.207225 18.326855 - H 11.632643 12.029750 16.533637 - H 10.268913 11.372437 16.542158 - H 2.305421 9.069407 17.235660 - H 1.042132 8.443605 16.683965 - H 4.727504 6.629066 25.101029 - H 5.225383 5.406720 24.359490 - H 8.957970 14.099296 22.328227 - H 9.370973 14.631790 20.972582 - H 9.687141 2.828841 17.835901 - H 8.982773 3.842451 18.712460 - H 15.930534 6.205521 23.110800 - H 16.968223 7.302772 23.216336 - H 22.323415 19.366546 14.361187 - H 23.271057 19.193607 15.529075 - H 23.482012 22.694476 22.276899 - H 24.245541 21.429899 22.608205 - H 4.307119 5.501686 4.285501 - H 4.849873 5.410963 5.695850 - H 12.685098 24.644558 9.029750 - H 11.686321 25.365141 8.149353 - H 3.247185 20.262476 22.407557 - H 3.864930 19.760514 23.695315 - H 4.585326 17.247767 0.008466 - H 4.379295 15.913993 -0.677460 - H 23.262016 8.355795 13.924711 - H 23.535258 6.878369 13.739109 - H 13.271614 25.287586 3.766237 - H 12.426130 24.126443 3.287906 - H 9.651086 12.098606 14.835305 - H 8.986960 13.304472 14.205447 - H 10.937445 17.390389 7.526862 - H 12.353568 17.921101 7.596392 - H 4.596407 0.521034 6.879245 - H 5.541227 1.699254 6.984169 - H 23.739306 20.018869 4.695779 - H 24.057151 18.960642 3.660876 - H 11.117441 2.148433 3.835012 - H 11.310792 1.794051 5.294095 - H 7.442766 8.780450 0.686725 - H 7.828665 8.082585 1.973567 - H 19.895977 8.747380 6.827063 - H 19.768798 9.777326 7.929302 - H 3.221211 3.432959 6.107255 - H 2.183662 3.379999 7.208428 - H 25.258522 17.775581 10.375454 - H 24.174413 17.392319 11.360194 - H 7.151870 21.490627 14.764449 - H 7.926439 22.372303 13.808109 - H 3.555966 11.309193 3.528448 - H 4.581099 11.609963 4.601078 - H 23.991019 14.812518 4.032735 - H 24.623954 15.205453 5.350646 - H 9.656136 20.096752 0.455377 - H 10.699829 19.872819 1.528902 - H 4.920291 14.017915 19.162856 - H 6.301871 14.065798 19.779979 - H 2.421387 23.983095 1.735838 - H 1.371944 23.676505 0.688667 - H 9.796284 18.914873 8.978067 - H 9.944095 18.830963 10.482396 - H 19.155764 9.796976 1.909028 - H 20.282716 10.462373 1.148028 - H 5.766888 22.921133 7.135542 - H 6.917365 22.562402 6.219240 - H 14.843002 23.361997 1.982808 - H 13.567660 22.711709 1.490341 - H 9.049365 17.350321 14.441944 - H 7.888274 17.328229 13.470721 - H 8.767896 15.594433 3.388942 - H 9.945680 14.951297 4.089726 - H 9.926248 22.456997 10.238819 - H 9.705139 20.965532 10.374972 - H 3.717777 1.784843 12.982660 - H 4.214227 0.355244 13.023625 - H 17.406354 14.456463 10.966375 - H 17.308848 14.799778 12.437607 - H 5.041613 22.082648 3.805439 - H 4.030547 22.001262 4.929280 - H 14.145481 14.647569 3.246492 - H 15.258264 15.398624 2.546830 - H 6.459936 12.234832 3.592795 - H 5.943411 13.440616 4.348562 - H 6.781856 13.466603 8.535577 - H 6.533159 14.959525 8.500547 - H 22.703724 21.264799 1.638877 - H 24.038215 21.258597 2.353714 - H 1.289044 11.049601 12.402957 - H 1.786752 10.257526 13.593250 - H 15.228294 0.309151 7.454022 - H 14.339033 0.485038 8.666529 - H 10.981254 17.985958 12.556005 - H 11.997370 18.591679 11.611280 - H 3.040348 18.107645 8.780803 - H 2.301391 18.825626 7.671596 - H 2.753408 12.006667 10.282049 - H 3.294540 11.623528 11.643032 - H 10.303518 17.261080 2.869149 - H 11.391855 18.194745 3.354626 - H 2.450791 19.433573 3.631927 - H 1.172607 19.688305 4.402156 - H 23.647383 19.430105 6.931028 - H 22.648429 20.567461 6.951203 - H 3.495985 23.626695 6.856240 - H 3.546735 23.972441 8.329257 - H 6.083773 21.011289 11.385807 - H 6.115161 21.762367 12.699882 - H 25.202199 12.124224 5.094106 - H 23.856068 11.727580 5.661994 - H 23.907545 19.538715 18.516635 - H 25.096725 19.534369 17.579763 - H 4.638685 16.448643 8.272242 - H 4.618430 15.816110 6.896965 - H 14.051065 0.250521 11.690007 - H 14.659015 1.017467 12.845033 - H 2.911271 15.384689 17.657641 - H 2.722710 16.178395 18.932933 - H 7.200935 1.268178 8.772268 - H 6.912162 -0.200404 8.999803 - H 9.499904 0.439416 11.679637 - H 10.236515 1.169507 12.782482 - H 16.279216 12.386271 3.165338 - H 15.317741 11.267404 2.825338 - H 19.553115 17.713300 23.288879 - H 20.099357 17.890899 24.689584 - H 6.397449 17.883730 11.242022 - H 5.449485 16.933502 11.942256 - H 1.815327 12.635384 18.392882 - H 2.341471 13.829498 19.160449 - H 13.469455 18.083067 4.834054 - H 13.519051 17.970624 3.325149 - H 2.141098 0.624977 9.041434 - H 2.215715 0.929961 10.522418 - H 2.593407 21.934009 15.051894 - H 2.989021 22.938048 16.113633 - H 10.858098 5.390023 12.644810 - H 11.097409 3.942703 12.270793 - H 7.256075 19.536166 10.115179 - H 5.874618 19.417146 9.507474 - H 13.467216 21.932136 8.704833 - H 13.157776 22.605073 7.384493 - H 6.972811 12.646091 17.377054 - H 7.616063 13.972612 17.032871 - H 4.695590 16.255002 21.561321 - H 4.770940 14.803188 21.138881 - H 7.355840 20.334675 2.837041 - H 8.569156 21.011947 2.236158 - H 15.090237 1.293145 25.405717 - H 14.231947 0.722866 24.296657 - H 23.345758 15.902472 16.887733 - H 24.432331 14.878312 16.638029 - H 24.046761 14.179708 22.128859 - H 25.120077 14.256850 23.193724 - H 5.597154 14.161175 16.029563 - H 5.299454 13.771637 14.597246 - H 13.324422 15.625490 20.152115 - H 13.447039 15.713375 21.658481 - H 10.568734 10.563511 2.078216 - H 9.591475 9.677148 1.335774 - H 10.976369 17.622888 18.453598 - H 10.288635 17.047366 17.233888 - H 2.456237 17.707370 13.693091 - H 3.905791 17.867358 14.099409 - H 21.219736 19.131686 18.422907 - H 21.916495 17.821953 18.121209 - H 4.270188 6.387540 16.136715 - H 3.431103 7.599612 15.792166 - H 7.663102 2.156001 13.446954 - H 6.763286 1.655098 14.556604 - H 20.176767 16.309996 21.640452 - H 18.705937 16.598744 21.427900 - H 0.389393 17.001249 16.745236 - H 1.641982 17.848993 16.810424 - H 21.127924 9.258134 22.132769 - H 22.453109 8.541580 21.983334 - H 8.542073 10.883553 21.167709 - H 10.022055 11.199917 21.129464 - H 2.757525 14.421335 22.392038 - H 2.773179 12.952207 22.026919 - H 5.387286 9.844371 0.084502 - H 5.013968 9.363668 1.470667 - H 8.120296 -0.372434 5.557674 - H 8.143135 0.541177 6.764608 - H 3.162993 20.129015 12.752716 - H 4.110669 21.134221 12.133549 - H 7.615418 20.826076 18.541220 - H 8.134159 20.697320 17.124807 - H 11.736391 22.598580 -0.010399 - H 10.524163 22.124580 0.762727 - H 1.304201 4.787714 15.716343 - H 0.505610 5.865670 16.417883 - H 4.694902 21.319392 15.995445 - H 5.107239 20.716163 17.321337 - H 13.325055 23.223862 10.601258 - H 14.351005 23.883995 9.704850 - H 9.791798 23.255548 13.255219 - H 9.632073 21.868609 12.669741 - H 10.038157 21.428596 14.803207 - H 9.433429 20.665621 15.962546 - H 2.683694 0.793472 24.694282 - H 2.699060 2.300097 24.841726 - H 21.814569 19.767808 24.073626 - H 23.097013 19.824965 24.876100 - H 11.336270 15.284126 22.581050 - H 12.271539 15.619548 23.723267 - H 9.795505 22.748051 7.534194 - H 8.346690 23.056143 7.847098 - H 9.451759 10.758480 18.787656 - H 9.964542 9.532975 18.061650 - H 16.988090 13.690787 14.360724 - H 18.058928 13.834681 15.421146 - H 11.265465 7.409142 22.078494 - H 12.520449 7.713530 21.288394 - H 0.650967 21.178285 13.658024 - H 1.160762 22.603467 13.687351 - H 8.466100 16.027892 19.280156 - H 8.795376 14.662342 18.715580 - H 13.204045 17.426956 17.142416 - H 13.397744 18.750986 17.850456 - H 11.577563 21.311156 22.793551 - H 11.324643 19.857234 23.131249 - H 4.584701 12.484366 20.904895 - H 3.474930 11.470714 20.723749 - H 4.456161 11.934059 24.302355 - H 3.611640 11.385190 23.172124 - H 6.267536 19.486056 24.302661 - H 5.361460 19.367320 25.509650 - H 6.571418 20.084645 15.808622 - H 7.638667 19.340259 15.034824 - H 22.384511 16.839594 24.668060 - H 23.228844 16.240651 23.563404 - H 6.473198 23.538509 3.793609 - H 7.583484 22.513319 3.883856 - H 6.501617 14.420197 23.866143 - H 5.927465 15.398525 22.863586 - H 20.555264 16.215548 5.818433 - H 20.318564 14.982035 4.973262 - H 4.752157 0.653942 15.433331 - H 4.972810 1.813228 16.381626 - H 10.042008 21.791602 18.967472 - H 10.098292 23.294255 19.142855 - H 13.431996 19.449111 20.766983 - H 13.425858 18.202218 21.625538 - H 7.900643 23.625306 15.462327 - H 8.525125 24.960696 15.806782 - H 1.066084 17.346257 22.787181 - H 0.343689 16.481361 21.776244 - H 10.033780 24.022717 24.237712 - H 8.553082 24.050233 24.551829 - H 6.583692 17.507641 19.553458 - H 7.691787 18.088326 20.405997 - H 2.229065 20.610921 10.769408 - H 1.705297 19.947628 9.513381 - H 8.578450 19.726872 23.384601 - H 8.258981 18.583547 24.324091 - H 1.811953 15.550224 13.940958 - H 0.502856 16.181483 13.517080 - H 7.770073 20.866372 21.725894 - H 9.233153 21.012694 22.086282 - H 9.002206 20.746693 4.534314 - H 10.090433 19.757988 4.173592 - H 4.288114 17.891706 20.463377 - H 5.249587 18.398600 21.517191 - H 12.000434 19.856946 19.248558 - H 13.155717 20.764872 18.884021 - H 11.835309 21.655496 16.339368 - H 11.647461 22.365646 17.663111 - H 6.185903 24.967835 19.872704 - H 6.610846 23.707293 20.595444 - H 14.726716 6.910965 9.640394 - H 16.089777 7.055397 8.997666 - H 19.463832 6.596781 6.118575 - H 20.968060 6.743860 6.205519 - H 13.630596 13.413590 10.436302 - H 13.124085 11.986966 10.445582 - H 23.994342 12.070478 8.657307 - H 22.925788 12.312362 9.702094 - H 11.335571 9.466670 6.123789 - H 11.590227 10.184856 7.431938 - H 16.045591 23.331592 4.591207 - H 14.605659 23.770031 4.753272 - H 19.134237 1.845254 10.340106 - H 18.504065 2.821221 9.369402 - H 23.463058 4.378314 7.981502 - H 24.097839 3.849554 6.712896 - H 20.045226 8.782517 12.141502 - H 20.859250 7.704984 12.825743 - H 13.872654 5.233171 0.517185 - H 12.673258 5.274101 -0.405674 - H 19.782097 2.955087 3.848499 - H 19.654200 1.775162 4.788346 - H 10.873626 10.121367 23.494538 - H 10.499964 11.586693 23.565899 - H 17.231758 9.204459 3.506520 - H 16.983968 10.267202 2.457201 - H 0.281339 1.319091 1.411149 - H -0.074841 0.812758 0.029607 - H 17.398848 23.069927 2.983775 - H 16.641415 21.762902 3.083149 - H 20.261213 6.740383 8.601583 - H 19.877323 7.618227 9.773724 - H 11.474750 7.219779 14.091135 - H 10.381773 7.948152 14.843975 - H 23.579890 3.877041 3.816643 - H 22.511354 2.867560 4.178687 - H 15.411597 4.177875 5.957111 - H 16.196061 2.967229 5.497932 - H 17.805100 23.567171 14.194287 - H 16.516347 24.026813 13.546416 - H 18.709412 7.503192 0.930189 - H 17.953434 8.788558 0.668986 - H 15.599078 5.007776 1.975462 - H 15.131384 3.569810 1.901906 - H 22.196519 3.778042 0.004959 - H 21.228325 2.732783 0.516750 - H 23.630059 9.862896 9.524642 - H 23.611160 8.555679 8.761279 - H 13.363916 6.691719 2.544416 - H 12.015106 6.008257 2.470351 - H 13.537643 8.654376 6.622391 - H 14.592199 7.996553 7.486726 - H 23.928469 0.590238 3.224458 - H 25.012487 1.460939 3.823356 - H 0.663813 5.152347 3.337392 - H 0.835795 3.861672 2.565074 - H 21.453068 8.602138 4.063496 - H 22.352195 7.709309 4.891941 - H 18.512038 8.076173 15.930645 - H 18.304111 9.153680 14.887745 - H 12.431819 6.505240 11.450329 - H 11.404024 7.587645 11.197480 - H 25.169047 7.943667 11.547784 - H 25.217477 9.029720 12.601367 - H 15.929529 8.639423 5.500037 - H 17.100272 7.726829 5.202670 - H 20.175204 22.767960 2.829637 - H 19.212762 23.935665 2.784190 - H 14.372032 1.836407 3.021717 - H 13.495236 2.746257 3.855563 - H 22.939994 6.348818 10.319120 - H 22.249648 7.617384 10.773056 - H 10.775552 7.278831 3.814275 - H 10.805038 8.792256 3.790348 - H 18.559863 24.274577 10.172412 - H 18.388327 24.269278 11.676554 - H 2.851008 14.716564 4.832190 - H 2.918072 13.796161 6.032297 - H 1.047057 15.036697 12.107177 - H 1.235769 13.604366 11.654727 - H 22.945260 9.748830 11.688759 - H 21.885073 10.005542 10.638998 - H 16.166000 2.220252 14.274710 - H 15.272828 1.159238 14.881659 - H 20.343492 10.982138 9.643799 - H 18.890529 10.962040 10.068523 - H 16.499442 6.666168 3.547138 - H 15.756150 5.623594 4.354883 - H 14.675551 5.970188 11.520055 - H 14.042617 4.904300 10.651048 - H 14.971111 9.627940 12.099433 - H 14.406256 9.774646 13.496327 - H 17.908955 10.065206 13.017284 - H 19.362137 10.339950 13.340818 - H 15.131285 2.748808 23.562711 - H 14.519656 3.875581 22.757611 - H 12.696661 11.302716 23.772054 - H 14.206215 11.356361 23.670740 - H 20.452578 20.683300 1.862590 - H 19.285861 21.439209 1.263200 - H 3.581838 7.347368 12.066547 - H 2.963333 8.470894 11.262163 - H 17.417717 4.350082 3.305821 - H 18.436476 4.658508 2.229300 - H 12.934247 9.172040 10.281286 - H 11.674599 9.574647 9.544340 - H 21.821456 6.206809 21.980378 - H 22.533060 6.555961 20.690569 - H 20.539332 2.681014 8.348958 - H 20.250842 2.007456 7.024199 - H 13.715453 10.831332 1.187363 - H 14.356524 9.475819 1.395951 - H 20.278393 3.668218 13.329811 - H 21.325786 4.494816 12.614549 - H 17.529927 5.021047 5.848948 - H 17.531184 6.096094 6.914859 - H 2.235657 7.811994 6.924785 - H 2.494244 7.598753 5.448453 - H 17.303298 5.213473 8.924976 - H 18.311928 6.341327 8.874917 - H 22.095515 3.863027 14.546344 - H 22.351214 2.496067 15.144619 - H 1.319707 14.981960 9.815871 - H 1.807107 14.979796 8.382577 - H 17.472061 24.641877 1.624492 - H 17.875878 23.599715 0.603352 - H 23.310735 10.056191 6.963453 - H 21.949927 10.132697 6.304482 - H 12.609344 3.924430 21.763920 - H 12.819218 5.369791 22.162392 - H 19.154107 3.366558 20.595916 - H 19.774620 3.310805 21.975681 - H 20.349509 11.779698 21.341155 - H 18.899911 11.837079 21.773901 - H 22.178481 15.472814 20.820413 - H 20.967070 14.622669 20.501616 - H 16.381554 4.420108 14.904418 - H 17.229530 3.679130 15.916240 - H 13.966307 2.289412 19.083389 - H 14.348665 3.584892 18.399701 - H 17.965892 22.753980 21.041952 - H 17.891184 21.812522 19.858749 - H 24.996851 7.960974 19.111176 - H 24.193367 8.129414 17.839195 - H 21.916555 0.577370 23.831493 - H 22.688506 1.016600 25.057487 - H 4.149880 4.565498 17.285238 - H 5.563597 4.181243 16.903602 - H 14.600543 6.370959 15.611859 - H 15.013275 5.881201 14.240114 - H 14.609084 11.289415 17.208402 - H 16.037080 11.418193 17.694343 - H 15.096105 9.153261 9.964897 - H 14.824493 10.640831 9.892380 - H 1.035473 25.261843 14.042010 - H 1.471381 24.903039 12.637326 - H 17.723305 1.905279 21.342817 - H 16.302756 2.074951 21.837939 - H 14.753610 6.527139 18.614618 - H 15.431475 7.491335 17.664502 - H 9.688482 5.647315 0.746041 - H 8.554515 6.602907 0.441313 - H 22.061484 3.666885 22.036659 - H 22.713879 2.553795 22.828686 - H 18.994092 22.588191 16.273867 - H 17.580948 22.964904 16.665028 - H 17.274873 24.035571 22.961334 - H 16.803987 24.762623 21.719740 - H 21.197118 7.539545 15.296031 - H 20.616251 6.169971 15.576667 - H 18.946354 1.766631 13.795483 - H 18.081023 2.960438 13.452083 - H 23.298190 11.298672 24.102508 - H 22.600884 11.084749 22.775898 - H 24.325877 0.045384 21.904677 - H 24.184446 0.582551 23.312990 - H 19.240390 7.756113 23.779972 - H 19.422579 8.170554 22.335348 - H 23.391620 12.384970 3.501129 - H 21.956447 12.055809 3.149239 - H 20.677515 13.348403 9.744841 - H 20.516116 12.885174 11.177065 - H 5.316734 3.720915 13.655838 - H 4.595173 3.423950 14.953165 - H 23.242342 10.444146 15.220097 - H 24.310018 10.336864 14.152177 - H 13.751786 11.557267 21.343456 - H 14.437101 10.208085 21.299312 - H 17.608082 9.464274 21.731245 - H 18.422162 8.853941 20.610235 - H 2.794858 4.026994 18.915207 - H 2.447101 5.290159 18.156673 - H 14.689481 13.566278 16.956094 - H 14.988935 14.622345 17.998660 - H 21.446415 23.137238 9.760954 - H 22.537340 23.130906 8.711318 - H 12.796824 24.171432 22.443749 - H 13.689163 24.498233 21.265264 - H 20.150879 4.571980 23.351103 - H 19.887641 5.869466 22.616846 - H 20.180196 5.334673 18.468932 - H 19.025607 5.931008 19.245594 - H 20.419147 3.168850 18.000202 - H 18.975477 3.540487 17.736388 - H 21.129694 14.823216 23.056858 - H 21.156822 13.331322 23.312616 - H 7.232861 2.959651 17.659059 - H 6.148849 2.182162 18.374828 - H 17.533674 4.014860 24.700981 - H 16.764904 3.959547 23.397973 - H 19.016564 24.201961 18.405495 - H 19.291138 24.579544 19.845611 - H 21.678653 11.066121 13.800752 - H 20.786089 11.152807 15.020470 - H 12.128184 9.574243 14.666063 - H 12.847194 10.896916 14.825614 - H 15.307516 8.048285 21.565258 - H 14.894255 8.142378 20.111898 - H 13.491991 7.474856 0.161874 - H 14.793271 8.121491 -0.262896 - H 17.467245 1.901774 18.568973 - H 16.442055 2.960833 18.223611 - H 11.141882 0.463797 15.729827 - H 11.727325 -0.771820 16.379752 - H 7.776684 8.260032 14.513606 - H 8.493214 6.955220 14.238028 - H 21.750650 0.595767 16.750389 - H 23.198802 0.541863 16.312388 - H 2.492204 6.567980 23.688466 - H 1.222387 5.809624 24.011508 - H 16.240509 8.478815 15.884569 - H 14.813390 8.980868 15.940878 - H 19.726032 11.502916 24.115111 - H 21.207876 11.622251 24.401104 - H 20.384113 5.820920 1.813358 - H 19.782942 5.063111 0.648792 - H 23.305264 22.902802 11.366606 - H 24.231114 23.191456 12.529093 - H 5.593781 9.692028 14.875712 - H 5.608802 8.308578 15.490315 - H 3.724427 0.712573 17.991139 - H 2.763810 0.534965 19.147671 - H 18.371231 1.613461 16.602203 - H 18.988009 0.272983 16.263679 - H 17.139159 6.200480 20.713165 - H 16.829664 6.428405 19.248871 - H 19.881805 7.846751 19.286475 - H 20.484731 9.220921 19.086392 - H 22.756155 5.994162 2.296699 - H 21.959327 5.010718 3.127240 - H 0.945150 11.974686 24.556620 - H 1.404917 13.271129 23.924366 - H 24.577350 0.672733 18.346307 - H 23.856793 1.861893 17.747480 - H 23.830974 10.424721 17.501539 - H 22.926874 11.630035 17.354174 - H 16.821823 13.260022 9.175363 - H 18.297880 13.596366 9.180403 - H 14.746395 12.188809 7.556734 - H 16.147149 11.618316 7.622475 - H 20.543911 20.962102 8.411646 - H 21.827291 20.376368 8.960961 - H 23.751327 23.037035 6.735681 - H 23.063435 23.701335 5.562052 - H 9.840405 15.089748 1.626997 - H 11.153428 14.947783 0.886921 - H 10.883304 16.454053 10.396987 - H 12.064295 15.670098 9.865413 - H 9.198715 12.284310 25.285705 - H 9.376536 13.648932 24.654766 - H 5.164338 20.406459 7.528948 - H 6.471740 21.078491 7.890842 - H 19.418406 14.356827 3.066195 - H 19.461085 13.224641 4.070302 - H 4.797257 16.444423 1.752644 - H 4.116079 16.218877 3.085693 - H 15.624990 20.953858 1.014295 - H 17.133198 20.965004 0.883607 - H 12.735014 19.270576 13.791736 - H 13.896249 18.516657 13.179334 - H 15.637093 22.283539 7.690611 - H 16.932225 22.001764 6.959084 - H 16.130026 11.303916 21.668583 - H 16.721081 12.666120 21.373713 - H 9.677051 19.193640 6.178997 - H 8.710473 18.238902 6.846901 - H 19.215387 17.917876 6.306372 - H 20.274167 17.585481 7.336127 - H 15.368596 12.063919 14.644654 - H 14.636114 12.886481 13.606021 - H 17.982598 10.874400 6.473622 - H 16.738844 10.726430 5.623283 - H 14.241899 13.565624 5.376963 - H 14.881545 12.256342 4.966440 - H 17.174337 14.051084 6.444881 - H 17.934575 14.484882 5.209667 - H 15.228820 14.669465 21.077359 - H 16.606651 14.436071 20.495117 - H 13.692398 14.480581 1.057487 - H 13.351880 13.401138 0.052128 - H 21.873608 17.125613 4.819958 - H 23.277881 16.952737 4.281418 - H 20.681482 5.490294 10.413739 - H 20.172046 4.070250 10.539613 - H 13.134410 15.207264 8.029662 - H 14.531910 14.678704 7.785707 - H 17.749426 19.968793 6.088132 - H 17.220054 18.734620 5.389220 - H 18.734047 19.863187 24.495426 - H 18.530889 21.141531 23.710277 - H 6.397493 17.456248 6.914587 - H 6.676530 18.928718 7.128753 - H 0.668510 20.307284 -0.600347 - H 0.577832 18.963130 0.090249 - H 16.637793 6.668307 12.445582 - H 15.601462 7.623544 12.998245 - H 13.963919 23.469485 13.953102 - H 14.134348 22.767784 12.622513 - H 14.537633 16.308506 9.899697 - H 14.961436 16.188666 11.348119 - H 10.770820 21.544790 5.830715 - H 10.778139 22.989310 5.377719 - H 21.113617 12.282839 19.158688 - H 22.279471 12.696604 20.031315 - H 16.629088 17.766488 23.774093 - H 17.103167 17.146409 25.071261 - H 1.993557 15.055134 2.540220 - H 2.681181 13.728189 2.781643 - H 16.224747 18.633799 9.008952 - H 17.346180 18.080897 8.155382 - H 17.345427 17.444145 3.341633 - H 16.037919 18.167602 3.098885 - H 20.757391 19.925305 4.954704 - H 22.157593 20.496576 5.025263 - H 4.267897 19.105536 5.988769 - H 3.227169 20.187987 6.181331 - H 17.587100 13.191833 0.768022 - H 17.095740 12.268652 -0.326600 - H 16.833444 12.075917 12.593134 - H 17.352833 12.249017 11.181693 - H 22.099202 24.147511 3.241802 - H 23.323977 23.257877 3.261044 - H 15.961828 17.159302 5.058879 - H 15.918217 15.997913 6.029018 - H 9.447508 0.136272 8.990751 - H 10.367077 -0.507187 10.006746 - H 13.542413 2.649468 10.365121 - H 14.779386 2.534431 11.230314 - H 9.882133 17.846692 22.707788 - H 11.319158 17.449980 22.444210 - H 9.649192 16.259590 24.698368 - H 8.269729 16.253731 24.074714 - H 17.828716 21.896087 5.054845 - H 18.918148 21.986397 6.102164 - H 16.814812 14.324718 23.091096 - H 17.004428 15.357514 24.181634 - H 2.576622 22.408454 10.161681 - H 3.249898 23.007245 11.378252 - H 15.440190 17.121414 20.528246 - H 15.465222 18.604117 20.832974 - H 11.316048 19.676980 15.265879 - H 12.195937 18.533529 15.724368 - H -0.045874 21.357290 6.875969 - H 1.219079 21.743771 7.612461 - H 19.478729 14.651732 0.736926 - H 19.759912 13.164258 0.752832 - H 19.210146 1.282828 23.939563 - H 19.717428 -0.073414 24.381343 - H 19.761861 17.224598 9.779648 - H 21.243354 17.458175 9.573459 - H 15.172794 17.295667 1.020346 - H 14.857213 18.774798 0.953455 - H 21.703783 17.409426 2.437082 - H 21.808810 15.986477 1.931039 - H 14.298608 18.737090 6.781673 - H 13.488333 19.959956 7.155769 - H 22.737441 14.556945 6.574717 - H 23.584066 13.974177 7.686248 - H 23.671138 1.689884 7.828801 - H 22.958565 1.533917 6.502223 - H 18.997772 17.088459 1.951600 - H 18.290629 15.844251 2.445352 - H 19.346417 -0.124341 6.224020 - H 18.430804 0.424212 7.297630 - H 6.670499 12.130769 22.702983 - H 7.585446 12.593146 23.816973 - H 17.523889 15.976585 18.573726 - H 17.684430 14.487125 18.355485 - H 21.175377 21.004529 22.266291 - H 20.038621 21.746168 21.595729 - H 21.020374 19.397635 21.018431 - H 21.580939 18.411008 22.020543 - H 10.604271 14.801464 13.670555 - H 11.357678 15.728209 14.600833 - H 17.660673 21.410815 11.955697 - H 16.642839 21.913468 12.957320 - H 21.619363 4.920328 18.261043 - H 22.430515 4.379799 17.102701 - H 1.173313 8.799827 0.505480 - H 1.205730 7.385849 1.045399 - H 18.084181 12.308209 17.208672 - H 19.262689 13.250681 17.087185 - H 5.876635 23.253440 10.887023 - H 4.923177 24.350139 10.462683 - H 12.019486 21.440952 10.454525 - H 13.371902 20.761838 10.413659 - H 13.980696 22.989154 16.623580 - H 15.103110 23.942500 16.974597 - H 20.398680 1.081947 18.653464 - H 20.755664 1.951330 19.840322 - H 20.460393 10.653977 3.777029 - H 20.268666 10.873007 5.262680 - H -0.324176 15.103846 1.577354 - H 0.704501 14.158169 0.994762 - H 22.296487 21.105260 12.693534 - H 20.804767 20.855869 12.760393 - H 9.526136 19.374190 19.036542 - H 10.106606 19.292096 20.432325 - H 23.970514 15.052360 10.517419 - H 22.594970 15.067207 9.885317 - H 13.600377 15.465104 15.912708 - H 13.833849 16.178053 14.597760 - H 11.481112 15.486153 18.629985 - H 12.570816 14.442276 18.508488 - H 19.627940 22.324922 11.498014 - H 19.345679 21.067855 10.703026 - H 18.109191 17.839737 10.550958 - H 17.971142 16.645867 11.471564 - H 20.890038 15.397529 12.687371 - H 21.790156 16.180239 11.755143 - H 18.374289 17.315704 17.170194 - H 17.306664 18.220144 17.748175 - H 16.123479 16.113529 13.754824 - H 15.832088 17.598786 13.786398 - H 20.442640 20.382757 15.557691 - H 21.157923 21.712179 15.444109 - H 25.010947 17.921359 8.135787 - H 23.837868 17.174685 7.537239 - H 20.658329 16.795637 16.325137 - H 21.991780 17.511446 16.287473 - H 20.016371 19.068068 13.333124 - H 19.130237 18.086328 12.596341 - H 20.996244 23.035324 6.125497 - H 20.191759 23.441855 4.909178 - H 14.566096 23.290243 24.419658 - H 15.026868 23.422369 22.983647 - H 23.494731 16.788868 19.971094 - H 24.000344 15.790234 18.951790 - H 16.667725 20.550651 17.954191 - H 15.992268 21.870203 18.261496 - H 20.077976 15.189322 8.615389 - H 20.372964 13.997365 7.729885 - H 17.797789 19.048139 13.948407 - H 16.687517 19.969570 13.489979 - H 1.038196 16.412735 25.198276 - H 2.466296 16.899785 25.074958 - H 11.940297 2.198262 20.137786 - H 12.805791 1.458229 21.135367 - H 18.093223 9.992585 16.909556 - H 18.488158 10.313176 18.335439 - H 3.377990 22.211587 20.974035 - H 2.455583 21.285731 20.209932 - H 24.996127 12.742589 19.882725 - H 24.572854 11.299222 20.054265 - H 19.152420 18.796687 19.621715 - H 19.043644 20.260633 19.251680 - H 5.214188 19.816669 2.844932 - H 6.083172 18.599111 2.611879 - H 24.873757 19.253593 12.278145 - H 24.193059 20.582138 12.026125 - H 23.031918 18.719516 9.371474 - H 22.619936 19.031666 10.794404 - H 14.333633 1.554644 16.797856 - H 13.368960 0.513383 16.271476 - H 20.999295 22.764803 25.013475 - H 20.667110 22.988056 23.553438 - H 20.569551 13.388604 13.353710 - H 19.134839 13.600579 12.919471 - H 12.069821 13.264223 13.964744 - H 12.687719 12.615419 12.744437 - H 10.826586 23.370656 21.800166 - H 10.962979 22.203985 20.845089 - H 18.825523 15.910264 15.068016 - H 19.317656 17.315262 14.792917 - H 21.471569 24.067462 21.566142 - H 22.242931 23.979122 20.266491 - H 18.274589 19.772364 9.160597 - H 17.892101 21.228253 8.999398 - H 14.675159 19.265787 23.613644 - H 13.736369 20.395105 23.981351 - H 24.204966 23.330839 -0.598055 - H 23.790153 23.186176 0.850702 - H 21.729227 13.328189 16.075527 - H 21.376665 14.602928 16.812164 - H 22.173578 24.020947 14.986030 - H 22.503814 23.007671 13.910804 - H 22.754531 13.492762 1.410069 - H 22.360984 14.458411 0.312556 - H 23.996069 17.447086 14.435196 - H 23.040862 16.585556 13.636922 - H 0.765160 1.251910 16.354593 - H 2.148866 0.764357 15.981036 - H 16.438369 19.265704 15.548795 - H 15.322587 18.892573 16.501526 - H 24.540452 19.043901 21.876005 - H 23.222285 19.729115 21.584779 - H 0.385809 20.989084 19.247099 - H 0.277194 21.232784 20.737303 - H 14.681740 18.443153 10.570666 - H 15.472934 19.553225 11.229186 - H 23.553364 22.561730 16.094033 - H 24.088577 21.697963 17.216240 - &END COORD - &KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL diff --git a/benchmarks/CI/H2O-64_md.inp b/benchmarks/CI/H2O-64_md.inp deleted file mode 100644 index 1fc224378b..0000000000 --- a/benchmarks/CI/H2O-64_md.inp +++ /dev/null @@ -1,265 +0,0 @@ -&GLOBAL - PREFERRED_DIAG_LIBRARY ScaLAPACK - PRINT_LEVEL low - PROJECT H2O-64_md - RUN_TYPE MD -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 4 - TEMPERATURE 300.0 - TIMESTEP 0.5 - &END MD -&END MOTION - -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 480 - REL_CUTOFF 60 - &END MGRID - &PRINT - &HIRSHFELD off - &END HIRSHFELD - &MULLIKEN off - &END MULLIKEN - &END PRINT - &QS - EPS_DEFAULT 1.0E-14 - &END QS - &SCF - EPS_SCF 1.0E-7 - MAX_SCF 20 - SCF_GUESS atomic - &OT on - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF on - EPS_SCF 1.0E-7 - MAX_SCF 3 - &END OUTER_SCF - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 12.4138 12.4138 12.4138 - &END CELL - # 64 H2O (TIP5P,1bar,300K) a = 12.4138 - &COORD - O 12.235322 1.376642 10.869880 - O 6.445390 3.706940 8.650794 - O 0.085977 2.181322 8.276663 - O 12.052554 2.671366 2.147199 - O 12.250036 4.190930 12.092014 - O 7.187422 0.959062 4.733469 - O 8.346457 7.210040 4.667644 - O 12.361546 11.527875 8.106887 - O 3.299984 4.440816 9.193275 - O 2.855829 3.759909 6.552815 - O 1.392494 6.362753 0.586172 - O 1.858645 8.694013 2.068738 - O 3.770231 12.094519 8.652183 - O 6.432508 3.669828 2.772418 - O 1.998724 1.820217 4.876440 - O 8.248581 2.404730 6.931303 - O 5.753814 3.360029 12.461534 - O 11.322212 5.649239 2.236798 - O 4.277318 2.113956 10.590808 - O 5.405015 3.349247 5.484702 - O 6.493278 11.869958 0.684912 - O 3.275250 2.346576 2.425241 - O 7.981003 6.352512 7.507970 - O 5.985990 6.512854 12.194648 - O 10.636714 11.856872 12.209540 - O 9.312283 3.670384 3.508594 - O 1.106885 5.830301 6.638695 - O 8.008007 3.326363 10.869818 - O 12.403000 9.687405 11.761901 - O 4.219782 7.085315 8.153470 - O 3.781557 8.203821 11.563272 - O 11.088898 4.532081 7.809475 - O 10.387548 8.408890 1.017882 - O 1.979016 6.418091 10.374159 - O 4.660547 0.549666 5.617403 - O 8.745880 12.256257 8.089383 - O 2.662041 10.489890 0.092980 - O 7.241661 10.471815 4.226946 - O 2.276827 0.276647 10.810417 - O 8.887733 0.946877 1.333885 - O 1.943554 8.088552 7.567650 - O 9.667942 8.056759 9.868847 - O 10.905491 8.339638 6.484782 - O 3.507733 4.862402 1.557439 - O 8.010457 8.642846 12.055969 - O 8.374446 10.035932 6.690309 - O 5.635247 6.076875 5.563993 - O 11.728434 1.601906 5.079475 - O 9.771134 9.814114 3.548703 - O 3.944355 10.563450 4.687536 - O 0.890357 6.382287 4.065806 - O 6.862447 6.425182 2.488202 - O 3.813963 6.595122 3.762649 - O 6.562448 8.295463 8.807182 - O 9.809455 0.143325 3.886553 - O 4.117074 11.661225 2.221679 - O 5.295317 8.735561 2.763183 - O 9.971999 5.379339 5.340378 - O 12.254708 8.643874 3.957116 - O 2.344274 10.761274 6.829162 - O 7.013416 0.643488 10.518797 - O 5.152349 10.233624 10.359388 - O 11.184278 5.884064 10.298279 - O 12.252335 8.974142 9.070831 - H 12.415139 2.233125 11.257611 - H 11.922476 1.573799 9.986994 - H 5.608192 3.371543 8.971482 - H 6.731226 3.060851 8.004962 - H -0.169205 1.565594 7.589645 - H -0.455440 2.954771 8.118939 - H 12.125168 2.826463 1.205443 - H 12.888828 2.969761 2.504745 - H 11.553255 4.386613 11.465566 - H 12.818281 4.960808 12.067151 - H 7.049495 1.772344 4.247898 - H 6.353019 0.798145 5.174047 - H 7.781850 7.384852 5.420566 - H 9.103203 6.754017 5.035898 - H 12.771232 11.788645 8.931744 - H 12.018035 10.650652 8.276334 - H 3.557245 3.792529 9.848846 - H 2.543844 4.884102 9.577958 - H 2.320235 4.521250 6.329813 - H 2.872128 3.749963 7.509824 - H 1.209685 7.121391 1.140501 - H 2.238885 6.038801 0.894245 - H 2.763109 8.856353 2.336735 - H 1.329379 9.047369 2.783755 - H 4.315639 11.533388 9.203449 - H 3.098742 12.433043 9.244412 - H 5.987369 3.448974 3.590530 - H 5.813096 3.419344 2.086985 - H 1.057126 1.675344 4.969379 - H 2.248496 2.292119 5.670892 - H 8.508264 1.653337 7.464411 - H 8.066015 2.034597 6.067646 - H 5.197835 2.915542 11.821572 - H 6.630900 3.329981 12.079371 - H 10.788986 6.436672 2.127933 - H 11.657923 5.463602 1.359832 - H 3.544476 1.634958 10.977765 - H 4.755770 1.455054 10.087655 - H 4.465371 3.375459 5.665294 - H 5.682663 4.264430 5.524498 - H 6.174815 11.778676 1.582954 - H 5.713640 12.089924 0.174999 - H 3.476076 1.498708 2.028983 - H 2.730229 2.134295 3.182949 - H 7.119624 5.936450 7.474030 - H 8.536492 5.799405 6.958665 - H 5.909499 5.717477 11.667621 - H 6.125402 6.196758 13.087330 - H 11.203499 12.513536 11.804844 - H 10.260930 12.300153 12.970145 - H 9.985036 3.927685 2.878172 - H 8.545584 3.468329 2.972331 - H 1.399882 6.620092 7.093246 - H 0.963561 6.112523 5.735345 - H 8.067363 3.674002 9.979955 - H 8.000737 2.375959 10.756190 - H 11.821629 10.402510 12.020482 - H 12.206854 8.983242 12.379892 - H 3.461473 7.606485 7.889688 - H 3.844478 6.304711 8.560946 - H 3.179884 7.585614 11.148494 - H 4.401957 7.652030 12.039573 - H 11.573777 5.053211 7.169515 - H 10.342076 4.186083 7.320831 - H 10.065640 8.919194 1.760981 - H 9.629585 8.322499 0.439729 - H 1.396302 6.546079 9.625630 - H 1.405516 6.479759 11.138049 - H 4.024008 1.232518 5.405828 - H 4.736858 0.579881 6.571077 - H 9.452293 12.313381 8.732772 - H 8.976559 11.502788 7.545965 - H 1.834701 10.012311 0.153462 - H 3.295197 9.836403 -0.204175 - H 7.056724 11.401702 4.095264 - H 6.499038 10.020287 3.825865 - H 1.365541 0.487338 11.013887 - H 2.501591 -0.428131 11.417871 - H 8.644279 1.812362 1.005409 - H 8.142674 0.388030 1.112955 - H 1.272659 8.365063 8.191888 - H 2.142485 8.877768 7.063867 - H 8.961493 7.826192 9.265523 - H 9.227102 8.487654 10.601118 - H 10.150144 7.758934 6.392768 - H 10.596082 9.187988 6.167290 - H 3.463106 4.096188 2.129414 - H 3.919461 4.539801 0.755791 - H 7.418998 9.394959 12.028876 - H 7.430413 7.883095 12.106546 - H 7.972905 10.220334 5.841196 - H 7.675111 9.631498 7.203725 - H 5.332446 6.381336 6.419473 - H 5.000025 6.434186 4.943466 - H 11.575078 2.271167 4.412540 - H 11.219802 0.847030 4.783357 - H 8.865342 9.721516 3.843998 - H 10.000732 10.719285 3.758898 - H 3.186196 10.476397 5.265333 - H 4.407331 11.335128 5.013723 - H 0.558187 7.255936 3.859331 - H 0.341672 5.789383 3.552346 - H 7.459933 6.526049 3.229193 - H 6.696228 5.483739 2.440372 - H 3.864872 6.313007 2.849385 - H 2.876419 6.621201 3.953862 - H 5.631529 8.079145 8.753997 - H 7.003296 7.568245 8.367822 - H 9.615413 0.527902 3.031755 - H 8.962985 0.109366 4.332162 - H 3.825854 11.139182 1.474087 - H 4.063988 11.063232 2.967211 - H 5.784391 7.914558 2.708486 - H 4.780461 8.655167 3.566110 - H 10.880659 5.444664 5.046607 - H 9.593331 4.687991 4.797350 - H 11.562317 8.960134 3.376765 - H 11.926084 8.816948 4.839320 - H 2.856874 11.297981 7.433660 - H 1.492332 11.195517 6.786033 - H 7.145820 0.090200 9.749009 - H 7.227275 0.077690 11.260665 - H 4.662021 9.538430 10.798155 - H 5.994537 9.833472 10.142985 - H 10.544299 6.595857 10.301445 - H 11.281750 5.653082 9.374494 - H 12.103020 8.841164 10.006916 - H 11.491592 8.576221 8.647557 - &END COORD - &KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL diff --git a/benchmarks/CI/H2O-64_md_elpa.inp b/benchmarks/CI/H2O-64_md_elpa.inp deleted file mode 100644 index d453ae61fe..0000000000 --- a/benchmarks/CI/H2O-64_md_elpa.inp +++ /dev/null @@ -1,265 +0,0 @@ -&GLOBAL - PREFERRED_DIAG_LIBRARY ELPA - PRINT_LEVEL low - PROJECT H2O-64_md - RUN_TYPE MD -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 4 - TEMPERATURE 300.0 - TIMESTEP 0.5 - &END MD -&END MOTION - -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 480 - REL_CUTOFF 60 - &END MGRID - &PRINT - &HIRSHFELD off - &END HIRSHFELD - &MULLIKEN off - &END MULLIKEN - &END PRINT - &QS - EPS_DEFAULT 1.0E-14 - &END QS - &SCF - EPS_SCF 1.0E-7 - MAX_SCF 20 - SCF_GUESS atomic - &OT on - MINIMIZER CG - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF on - EPS_SCF 1.0E-7 - MAX_SCF 3 - &END OUTER_SCF - &PRINT - &RESTART off - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 12.4138 12.4138 12.4138 - &END CELL - # 64 H2O (TIP5P,1bar,300K) a = 12.4138 - &COORD - O 12.235322 1.376642 10.869880 - O 6.445390 3.706940 8.650794 - O 0.085977 2.181322 8.276663 - O 12.052554 2.671366 2.147199 - O 12.250036 4.190930 12.092014 - O 7.187422 0.959062 4.733469 - O 8.346457 7.210040 4.667644 - O 12.361546 11.527875 8.106887 - O 3.299984 4.440816 9.193275 - O 2.855829 3.759909 6.552815 - O 1.392494 6.362753 0.586172 - O 1.858645 8.694013 2.068738 - O 3.770231 12.094519 8.652183 - O 6.432508 3.669828 2.772418 - O 1.998724 1.820217 4.876440 - O 8.248581 2.404730 6.931303 - O 5.753814 3.360029 12.461534 - O 11.322212 5.649239 2.236798 - O 4.277318 2.113956 10.590808 - O 5.405015 3.349247 5.484702 - O 6.493278 11.869958 0.684912 - O 3.275250 2.346576 2.425241 - O 7.981003 6.352512 7.507970 - O 5.985990 6.512854 12.194648 - O 10.636714 11.856872 12.209540 - O 9.312283 3.670384 3.508594 - O 1.106885 5.830301 6.638695 - O 8.008007 3.326363 10.869818 - O 12.403000 9.687405 11.761901 - O 4.219782 7.085315 8.153470 - O 3.781557 8.203821 11.563272 - O 11.088898 4.532081 7.809475 - O 10.387548 8.408890 1.017882 - O 1.979016 6.418091 10.374159 - O 4.660547 0.549666 5.617403 - O 8.745880 12.256257 8.089383 - O 2.662041 10.489890 0.092980 - O 7.241661 10.471815 4.226946 - O 2.276827 0.276647 10.810417 - O 8.887733 0.946877 1.333885 - O 1.943554 8.088552 7.567650 - O 9.667942 8.056759 9.868847 - O 10.905491 8.339638 6.484782 - O 3.507733 4.862402 1.557439 - O 8.010457 8.642846 12.055969 - O 8.374446 10.035932 6.690309 - O 5.635247 6.076875 5.563993 - O 11.728434 1.601906 5.079475 - O 9.771134 9.814114 3.548703 - O 3.944355 10.563450 4.687536 - O 0.890357 6.382287 4.065806 - O 6.862447 6.425182 2.488202 - O 3.813963 6.595122 3.762649 - O 6.562448 8.295463 8.807182 - O 9.809455 0.143325 3.886553 - O 4.117074 11.661225 2.221679 - O 5.295317 8.735561 2.763183 - O 9.971999 5.379339 5.340378 - O 12.254708 8.643874 3.957116 - O 2.344274 10.761274 6.829162 - O 7.013416 0.643488 10.518797 - O 5.152349 10.233624 10.359388 - O 11.184278 5.884064 10.298279 - O 12.252335 8.974142 9.070831 - H 12.415139 2.233125 11.257611 - H 11.922476 1.573799 9.986994 - H 5.608192 3.371543 8.971482 - H 6.731226 3.060851 8.004962 - H -0.169205 1.565594 7.589645 - H -0.455440 2.954771 8.118939 - H 12.125168 2.826463 1.205443 - H 12.888828 2.969761 2.504745 - H 11.553255 4.386613 11.465566 - H 12.818281 4.960808 12.067151 - H 7.049495 1.772344 4.247898 - H 6.353019 0.798145 5.174047 - H 7.781850 7.384852 5.420566 - H 9.103203 6.754017 5.035898 - H 12.771232 11.788645 8.931744 - H 12.018035 10.650652 8.276334 - H 3.557245 3.792529 9.848846 - H 2.543844 4.884102 9.577958 - H 2.320235 4.521250 6.329813 - H 2.872128 3.749963 7.509824 - H 1.209685 7.121391 1.140501 - H 2.238885 6.038801 0.894245 - H 2.763109 8.856353 2.336735 - H 1.329379 9.047369 2.783755 - H 4.315639 11.533388 9.203449 - H 3.098742 12.433043 9.244412 - H 5.987369 3.448974 3.590530 - H 5.813096 3.419344 2.086985 - H 1.057126 1.675344 4.969379 - H 2.248496 2.292119 5.670892 - H 8.508264 1.653337 7.464411 - H 8.066015 2.034597 6.067646 - H 5.197835 2.915542 11.821572 - H 6.630900 3.329981 12.079371 - H 10.788986 6.436672 2.127933 - H 11.657923 5.463602 1.359832 - H 3.544476 1.634958 10.977765 - H 4.755770 1.455054 10.087655 - H 4.465371 3.375459 5.665294 - H 5.682663 4.264430 5.524498 - H 6.174815 11.778676 1.582954 - H 5.713640 12.089924 0.174999 - H 3.476076 1.498708 2.028983 - H 2.730229 2.134295 3.182949 - H 7.119624 5.936450 7.474030 - H 8.536492 5.799405 6.958665 - H 5.909499 5.717477 11.667621 - H 6.125402 6.196758 13.087330 - H 11.203499 12.513536 11.804844 - H 10.260930 12.300153 12.970145 - H 9.985036 3.927685 2.878172 - H 8.545584 3.468329 2.972331 - H 1.399882 6.620092 7.093246 - H 0.963561 6.112523 5.735345 - H 8.067363 3.674002 9.979955 - H 8.000737 2.375959 10.756190 - H 11.821629 10.402510 12.020482 - H 12.206854 8.983242 12.379892 - H 3.461473 7.606485 7.889688 - H 3.844478 6.304711 8.560946 - H 3.179884 7.585614 11.148494 - H 4.401957 7.652030 12.039573 - H 11.573777 5.053211 7.169515 - H 10.342076 4.186083 7.320831 - H 10.065640 8.919194 1.760981 - H 9.629585 8.322499 0.439729 - H 1.396302 6.546079 9.625630 - H 1.405516 6.479759 11.138049 - H 4.024008 1.232518 5.405828 - H 4.736858 0.579881 6.571077 - H 9.452293 12.313381 8.732772 - H 8.976559 11.502788 7.545965 - H 1.834701 10.012311 0.153462 - H 3.295197 9.836403 -0.204175 - H 7.056724 11.401702 4.095264 - H 6.499038 10.020287 3.825865 - H 1.365541 0.487338 11.013887 - H 2.501591 -0.428131 11.417871 - H 8.644279 1.812362 1.005409 - H 8.142674 0.388030 1.112955 - H 1.272659 8.365063 8.191888 - H 2.142485 8.877768 7.063867 - H 8.961493 7.826192 9.265523 - H 9.227102 8.487654 10.601118 - H 10.150144 7.758934 6.392768 - H 10.596082 9.187988 6.167290 - H 3.463106 4.096188 2.129414 - H 3.919461 4.539801 0.755791 - H 7.418998 9.394959 12.028876 - H 7.430413 7.883095 12.106546 - H 7.972905 10.220334 5.841196 - H 7.675111 9.631498 7.203725 - H 5.332446 6.381336 6.419473 - H 5.000025 6.434186 4.943466 - H 11.575078 2.271167 4.412540 - H 11.219802 0.847030 4.783357 - H 8.865342 9.721516 3.843998 - H 10.000732 10.719285 3.758898 - H 3.186196 10.476397 5.265333 - H 4.407331 11.335128 5.013723 - H 0.558187 7.255936 3.859331 - H 0.341672 5.789383 3.552346 - H 7.459933 6.526049 3.229193 - H 6.696228 5.483739 2.440372 - H 3.864872 6.313007 2.849385 - H 2.876419 6.621201 3.953862 - H 5.631529 8.079145 8.753997 - H 7.003296 7.568245 8.367822 - H 9.615413 0.527902 3.031755 - H 8.962985 0.109366 4.332162 - H 3.825854 11.139182 1.474087 - H 4.063988 11.063232 2.967211 - H 5.784391 7.914558 2.708486 - H 4.780461 8.655167 3.566110 - H 10.880659 5.444664 5.046607 - H 9.593331 4.687991 4.797350 - H 11.562317 8.960134 3.376765 - H 11.926084 8.816948 4.839320 - H 2.856874 11.297981 7.433660 - H 1.492332 11.195517 6.786033 - H 7.145820 0.090200 9.749009 - H 7.227275 0.077690 11.260665 - H 4.662021 9.538430 10.798155 - H 5.994537 9.833472 10.142985 - H 10.544299 6.595857 10.301445 - H 11.281750 5.653082 9.374494 - H 12.103020 8.841164 10.006916 - H 11.491592 8.576221 8.647557 - &END COORD - &KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &KIND O - BASIS_SET TZV2P-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &END SUBSYS -&END FORCE_EVAL diff --git a/benchmarks/QS/check-release-comparison.py b/benchmarks/QS/check-release-comparison.py index f18c807a68..6eeff4d469 100755 --- a/benchmarks/QS/check-release-comparison.py +++ b/benchmarks/QS/check-release-comparison.py @@ -92,9 +92,11 @@ def run_benchmark(cp2k_exe_dir, input_file, mpi_wrapper="mpiexec -np {mpi_ranks} allok = True - print(""" + print( + """ CP2K | # Threads | # Ranks | Energy ------+-----------+---------+------------------------""") +-----+-----------+---------+------------------------""" + ) for (omp_num_threads, mpi_ranks), energy in zip(TEST_COMBINATIONS, energies): version = cp2k_version(omp_num_threads, mpi_ranks) @@ -107,9 +109,11 @@ CP2K | # Threads | # Ranks | Energy f"{version} | {omp_num_threads:9d} | {mpi_ranks:7d} | {energy:20.14f} {mark}" ) - print(f"""\ + print( + f"""\ ---------------------------------------------------- -mean: {mean:20.14f} +/- {var:16.12e}""") +mean: {mean:20.14f} +/- {var:16.12e}""" + ) return allok diff --git a/benchmarks/QS_LiH_HFX/README.md b/benchmarks/QS_LiH_HFX/README.md index fb09f3a39b..bcb68bbd72 100644 --- a/benchmarks/QS_LiH_HFX/README.md +++ b/benchmarks/QS_LiH_HFX/README.md @@ -119,12 +119,12 @@ with later ones. Running on ORNL's Cray XT5 (Jaguar) the following runtime has been obtained in a setup using 8 OMP threads per node (8 cores per node / 16 Gb per node). -| Cores | Full CP2K[s] | HFX[s] | local HFX[s] | Mem/node[Mb] | -| ----: | -----------: | ------: | -----------: | -----------: | -| 1024 | 6569.07 | 6488.24 | 6406.99 | 14845.00 | -| 2048 | 1369.92 | 1314.86 | 1259.82 | 13468.00 | -| 4096 | 722.24 | 670.18 | 631.11 | 7293.00 | -| 8192 | 402.18 | 352.21 | 317.59 | 4306.00 | -| 16384 | 274.41 | 213.88 | 172.88 | 2801.00 | -| 32768 | 201.71 | 135.47 | 85.29 | 2046.00 | -| 65536 | 255.97 | 117.33 | 41.43 | 1673.00 | +| Cores | Full CP2K\[s\] | HFX\[s\] | local HFX\[s\] | Mem/node\[Mb\] | +| ----: | -------------: | -------: | -------------: | -------------: | +| 1024 | 6569.07 | 6488.24 | 6406.99 | 14845.00 | +| 2048 | 1369.92 | 1314.86 | 1259.82 | 13468.00 | +| 4096 | 722.24 | 670.18 | 631.11 | 7293.00 | +| 8192 | 402.18 | 352.21 | 317.59 | 4306.00 | +| 16384 | 274.41 | 213.88 | 172.88 | 2801.00 | +| 32768 | 201.71 | 135.47 | 85.29 | 2046.00 | +| 65536 | 255.97 | 117.33 | 41.43 | 1673.00 | diff --git a/benchmarks/QS_low_scaling_GW/README.md b/benchmarks/QS_low_scaling_GW/README.md index a516deff99..99c6dd9365 100644 --- a/benchmarks/QS_low_scaling_GW/README.md +++ b/benchmarks/QS_low_scaling_GW/README.md @@ -18,8 +18,8 @@ To run the benchmark, CP2K needs to be compiled with libint support (`-D__LIBINT ## Results on Piz Dora, CSCS -| Input File | Configuration | Total Number of Cores | Runtime [s] | -| ---------- | ------------------------: | --------------------: | ----------: | -| GW.inp | 16 nodes x 36 MPI x 1 OMP | 576 | 305 | +| Input File | Configuration | Total Number of Cores | Runtime \[s\] | +| ---------- | ------------------------: | --------------------: | ------------: | +| GW.inp | 16 nodes x 36 MPI x 1 OMP | 576 | 305 | The timings have been obtained on CRAY-XC40 (PizDora@CSCS) diff --git a/benchmarks/QS_mp2_rpa/32-H2O/README.md b/benchmarks/QS_mp2_rpa/32-H2O/README.md index bf9351d708..593c1b5e51 100644 --- a/benchmarks/QS_mp2_rpa/32-H2O/README.md +++ b/benchmarks/QS_mp2_rpa/32-H2O/README.md @@ -28,9 +28,9 @@ the additional files [`t_c_g.dat`](../../../data/t_c_g.dat) and ### Results on Piz Dora, CSCS -| Input File | Configuration | Total Number of Cores | Runtime [s] | -| ---------- | ------------------------: | --------------------: | ----------: | -| RI-MP2.inp | 16 nodes x 16 MPI x 1 OMP | 256 | 392 | -| RI-RPA.inp | 16 nodes x 16 MPI x 1 OMP | 256 | 221 | +| Input File | Configuration | Total Number of Cores | Runtime \[s\] | +| ---------- | ------------------------: | --------------------: | ------------: | +| RI-MP2.inp | 16 nodes x 16 MPI x 1 OMP | 256 | 392 | +| RI-RPA.inp | 16 nodes x 16 MPI x 1 OMP | 256 | 221 | \*) The timings have been obtained on CRAY-XC40 (PizDora@CSCS) diff --git a/benchmarks/QS_reference/README.txt b/benchmarks/QS_reference/README.txt index e9c12029ef..bedd97c4d0 100644 --- a/benchmarks/QS_reference/README.txt +++ b/benchmarks/QS_reference/README.txt @@ -13,6 +13,5 @@ PBE/GAPW/AE 30.2 845 SCAN 14.2 249 PBE0/ADMM 16.8 1306 DC-SCAN 20.2 3525 -ccGRB-Q/SCAN 33.2 479 diff --git a/benchmarks/QS_reference/w64ccGRB.inp b/benchmarks/QS_reference/w64ccGRB.inp deleted file mode 100644 index c568542870..0000000000 --- a/benchmarks/QS_reference/w64ccGRB.inp +++ /dev/null @@ -1,75 +0,0 @@ -&GLOBAL - PRINT_LEVEL LOW - PROJECT H2O-64 - RUN_TYPE MD - &TIMINGS - THRESHOLD 0.001 - &END TIMINGS -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 10 - TEMPERATURE 300.0 - TIMESTEP 0.5 - &END MD -&END MOTION - -&FORCE_EVAL - METHOD QS - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &MGRID - CUTOFF 800 - REL_CUTOFF 60 - &END MGRID - &QS - EPS_DEFAULT 1.0E-12 - METHOD GPW - &END QS - &SCF - EPS_SCF 1.E-7 - MAX_SCF 10 - SCF_GUESS ATOMIC - &OT ON - MINIMIZER DIIS - PRECONDITIONER FULL_SINGLE_INVERSE - &END OT - &OUTER_SCF - EPS_SCF 1.E-7 - MAX_SCF 10 - &END OUTER_SCF - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &XC - &XC_FUNCTIONAL - &MGGA_C_R2SCAN - &END MGGA_C_R2SCAN - &MGGA_X_R2SCAN - &END MGGA_X_R2SCAN - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 12.4138 12.4138 12.4138 - &END CELL - &KIND H - BASIS_SET ORB ccGRB-Q-q1 - POTENTIAL GTH-MGGA-q1 - &END KIND - &KIND O - BASIS_SET ORB ccGRB-Q-q6 - POTENTIAL GTH-MGGA-q6 - &END KIND - &TOPOLOGY - COORD_FILE_FORMAT xyz - COORD_FILE_NAME geom.xyz - &END TOPOLOGY - &END SUBSYS -&END FORCE_EVAL diff --git a/benchmarks/QS_reference/w64ccGRB.ref b/benchmarks/QS_reference/w64ccGRB.ref deleted file mode 100644 index c1139d4c26..0000000000 --- a/benchmarks/QS_reference/w64ccGRB.ref +++ /dev/null @@ -1,189 +0,0 @@ - CP2K| version string: CP2K version 2026.1 (Development Version) - CP2K| source code revision number: 39a6033793 - CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma a - CP2K| ce deepmd xsmm plumed2 spglib libdftd4 mctc-lib tblite sirius - CP2K| libvori libbqb libtorch mimic libvdwxc hdf5 trexio libsmeagol - CP2K| l greenx - - GLOBAL| Total number of message passing processes 48 - GLOBAL| Number of threads for this process 2 - GLOBAL| CPU model name AMD EPYC 7401 24-Core Processor - - MD| *************************************************************************** - MD| Step number 10 - MD| Time [fs] 5.000000 - MD| Conserved quantity [hartree] -0.110131201702E+04 - MD| --------------------------------------------------------------------------- - MD| Instantaneous Averages - MD| CPU time per MD step [s] 35.218158 47.869443 - MD| Energy drift per atom [K] -0.131390165988E+01 -0.698963310316E+00 - MD| Potential energy [hartree] -0.110158135777E+04 -0.110156769201E+04 - MD| Kinetic energy [hartree] 0.269340752994E+00 0.256042491407E+00 - MD| Temperature [K] 296.862064 282.204983 - MD| *************************************************************************** - MD| Estimated peak process memory after this step [MiB] 692 - - ------------------------------------------------------------------------------- - - - - - T I M I N G - - - - - ------------------------------------------------------------------------------- - SUBROUTINE CALLS ASD SELF TIME TOTAL TIME - MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM - CP2K 1 1.0 0.019 0.023 479.099 479.111 - qs_mol_dyn_low 1 2.0 0.020 0.020 478.890 478.902 - qs_forces 11 3.9 0.002 0.002 478.816 478.828 - qs_energies 11 4.9 0.002 0.003 442.333 442.396 - scf_env_do_scf 11 5.9 0.001 0.002 413.851 413.872 - velocity_verlet 10 3.0 0.002 0.002 372.446 372.457 - scf_env_do_scf_inner_loop 99 6.8 0.005 0.014 359.191 359.203 - rebuild_ks_matrix 110 8.5 0.001 0.001 227.840 228.878 - qs_ks_build_kohn_sham_matrix 110 9.5 0.030 0.039 227.839 228.877 - qs_ks_update_qs_env 112 7.8 0.002 0.002 197.044 197.946 - sum_up_and_integrate 110 10.5 0.008 0.011 169.438 169.692 - integrate_v_rspace 220 11.5 0.015 0.018 169.282 169.526 - qs_rho_update_rho_low 110 7.9 0.002 0.002 156.297 156.689 - calculate_rho_elec 220 8.9 0.210 0.232 156.295 156.687 - grid_integrate_task_list 220 12.5 140.219 147.201 140.219 147.201 - grid_collocate_task_list 220 9.9 123.134 131.477 123.134 131.477 - dbcsr_multiply_generic 1975 12.5 0.135 0.160 71.642 73.450 - multiply_cannon 1975 13.5 0.258 0.349 55.160 58.975 - multiply_cannon_loop 1975 14.5 0.279 0.348 52.039 57.039 - init_scf_loop 13 6.8 0.001 0.001 54.630 54.638 - multiply_cannon_multrec 23700 15.5 30.767 51.243 30.787 51.262 - mp_waitall_1 182288 16.5 20.746 51.062 20.746 51.062 - qs_scf_new_mos 99 7.8 0.001 0.003 47.097 48.519 - qs_scf_loop_do_ot 99 8.8 0.001 0.002 47.096 48.517 - multiply_cannon_metrocomm3 23700 15.5 0.074 0.081 15.797 46.330 - ot_scf_mini 99 9.8 0.003 0.003 42.776 44.032 - fft_wrap_pw1pw2 2871 12.6 0.122 0.152 41.986 43.782 - fft_wrap_pw1pw2_400 1551 13.9 1.712 1.887 36.891 38.622 - qs_vxc_create 110 10.5 0.004 0.005 37.743 37.950 - xc_vxc_pw_create 110 11.5 0.199 0.252 37.740 37.947 - density_rs2pw 220 9.9 0.017 0.019 28.646 35.958 - fft3d_ps 2871 14.6 14.807 15.986 31.881 33.324 - qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 31.335 31.467 - ot_mini 99 10.8 0.001 0.001 25.690 27.038 - prepare_preconditioner 13 7.8 0.000 0.000 26.319 26.529 - make_preconditioner 13 8.8 0.000 0.001 26.319 26.529 - xc_rho_set_and_dset_create 110 12.5 0.263 0.323 24.080 25.772 - init_scf_run 11 5.9 0.000 0.000 23.815 23.825 - scf_env_initial_rho_setup 11 6.9 0.000 0.001 23.815 23.824 - transfer_rs2pw 891 10.8 0.024 0.033 16.101 23.518 - mp_waitany 19844 14.1 15.159 23.172 15.159 23.172 - wfi_extrapolate 11 7.9 0.002 0.002 21.786 21.787 - xc_pw_derive 660 13.5 0.018 0.021 19.453 21.364 - potential_pw2rs 220 12.5 0.028 0.031 19.402 19.753 - transfer_rs2pw_400 231 11.8 1.350 1.798 11.391 18.677 - make_full_inverse_cholesky 13 9.8 0.000 0.001 17.807 17.993 - mp_alltoall_d11v 2283 13.5 11.289 16.957 11.289 16.957 - apply_preconditioner_dbcsr 112 12.8 0.000 0.000 15.272 16.451 - apply_single 112 13.8 0.001 0.001 15.272 16.451 - xc_functional_eval 220 13.5 0.004 0.005 14.164 15.815 - libxc_lda_eval 220 14.5 14.148 15.801 14.160 15.812 - ot_diis_step 99 11.8 0.005 0.006 15.161 15.161 - rs_gather_matrices 220 12.5 1.066 1.291 9.280 15.066 - mp_alltoall_z22v 2871 16.6 12.407 14.961 12.407 14.961 - xc_pw_divergence 110 12.5 0.009 0.011 13.089 14.726 - multiply_cannon_metrocomm4 21725 15.5 0.092 0.117 4.602 12.389 - mp_irecv_dv 62105 16.0 4.643 12.385 4.643 12.385 - transfer_pw2rs 891 13.4 0.028 0.038 11.855 11.896 - qs_ot_get_derivative 99 11.8 0.001 0.002 10.443 11.717 - cp_fm_cholesky_invert 13 10.8 11.168 11.211 11.168 11.211 - yz_to_x 1221 15.3 1.975 2.374 8.688 10.837 - make_m2s 3950 13.5 0.072 0.081 9.953 10.273 - mp_sum_l 9279 13.6 5.067 9.274 5.067 9.274 - make_images 3950 14.5 0.734 1.143 8.571 8.930 - make_full_single_inverse 13 9.8 0.002 0.003 7.885 8.086 - x_to_yz 1210 16.0 1.789 2.030 7.361 7.672 - transfer_pw2rs_400 231 14.3 3.143 3.414 6.507 6.754 - cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 6.539 6.554 - qs_ot_get_derivative_taylor 81 12.9 0.003 0.004 5.114 6.150 - cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 5.638 6.015 - mp_sum_d 3837 11.5 3.298 5.774 3.298 5.774 - qs_ot_get_p 112 10.5 0.001 0.002 3.745 5.453 - cp_fm_cholesky_decompose 26 10.6 5.275 5.362 5.275 5.362 - calculate_dm_sparse 110 9.7 0.001 0.002 4.805 5.290 - build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 4.564 4.829 - rs_scatter_matrices 242 9.9 1.481 1.780 4.123 4.647 - dbcsr_dot 1040 12.2 0.447 0.495 2.215 4.289 - make_images_data 3950 15.5 0.057 0.070 3.529 4.119 - pw_gather_p 1441 14.1 3.490 3.731 3.490 3.731 - hybrid_alltoall_any 4089 16.4 0.289 1.555 3.073 3.593 - transfer_pw2rs_140 220 14.5 1.238 1.324 3.288 3.395 - pw_scatter_p 1430 15.1 2.982 3.382 2.982 3.382 - qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.361 3.361 - transfer_rs2pw_140 220 11.9 1.136 1.370 3.147 3.298 - make_images_sizes 3950 15.5 0.005 0.006 2.536 3.183 - mp_alltoall_i44 3950 16.5 2.531 3.179 2.531 3.179 - pw_derive 990 13.8 2.904 3.176 2.904 3.176 - arnoldi_generalized_ev 13 10.8 0.001 0.001 3.044 3.087 - mp_alltoall_i22 607 13.6 1.709 2.928 1.709 2.928 - dbcsr_sym_matrix_vector_mult 1266 12.5 0.029 0.041 2.855 2.888 - fft_wrap_pw1pw2_140 440 13.2 0.084 0.111 2.543 2.785 - build_core_ppl_forces 11 5.9 2.474 2.781 2.474 2.781 - pw_poisson_solve 110 10.5 0.005 0.008 2.707 2.765 - gev_build_subspace 23 11.4 0.012 0.026 2.613 2.623 - copy_dbcsr_to_fm 139 10.8 0.004 0.005 1.657 2.436 - dbcsr_complete_redistribute 314 11.8 0.461 0.527 1.884 2.349 - pw_copy 2090 13.1 2.122 2.316 2.122 2.316 - make_basis_sm 13 9.4 0.001 0.001 2.302 2.310 - make_images_pack 3950 15.5 1.533 2.280 1.555 2.299 - build_core_hamiltonian_matrix 11 6.9 0.002 0.002 2.091 2.225 - ot_scf_init 13 7.8 0.002 0.002 2.116 2.131 - buffer_matrices_ensure_size 3950 14.5 1.359 1.995 1.359 1.995 - dbcsr_sym_matrix_vector_mult_l 1266 13.5 1.598 1.837 1.605 1.843 - reorthogonalize_vectors 10 9.0 0.000 0.000 1.809 1.816 - pw_poisson_set 111 11.4 0.009 0.012 1.702 1.760 - parallel_gemm_fm_cosma 95 8.9 1.694 1.752 1.694 1.752 - transfer_pw2rs_50 220 14.5 0.385 0.442 1.576 1.751 - copy_fm_to_dbcsr 175 10.8 0.001 0.002 1.303 1.723 - mp_allgather_i34 1975 14.5 1.319 1.670 1.319 1.670 - dbcsr_desymmetrize_deep 139 11.8 0.083 0.112 0.881 1.625 - fft_wrap_pw1pw2_50 440 13.2 0.016 0.018 1.451 1.553 - dbcsr_make_dense_low 8068 15.8 0.045 0.048 1.262 1.524 - rs_grid_zero 462 15.2 1.445 1.515 1.445 1.515 - qs_ot_get_orbitals 99 10.8 0.001 0.001 1.444 1.500 - make_dense_data 8068 16.8 1.139 1.368 1.193 1.453 - dbcsr_make_images_dense 3286 14.9 0.037 0.040 1.244 1.449 - build_core_ppl 11 7.9 1.313 1.443 1.313 1.443 - pw_axpy 1540 11.6 1.365 1.430 1.365 1.430 - qs_ot_get_derivative_diag 18 12.0 0.001 0.001 1.091 1.394 - mp_sendrecv_dv 20680 12.9 1.209 1.343 1.209 1.343 - qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.186 1.319 - cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.211 1.306 - transfer_rs2pw_50 220 11.9 0.243 0.261 1.170 1.283 - compute_matrix_w 11 5.9 0.000 0.000 1.178 1.246 - calculate_w_matrix_ot 11 6.9 0.001 0.002 1.178 1.246 - build_core_ppnl_forces 11 5.9 1.143 1.240 1.143 1.240 - pw_copy_to_array 1441 14.1 1.048 1.231 1.048 1.231 - mp_sum_dv 7212 14.3 0.931 1.130 0.931 1.130 - fft_wrap_pw1pw2_20 440 13.2 0.005 0.006 0.979 1.049 - mp_irecv_dm3 5412 14.1 0.461 0.959 0.461 0.959 - transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.627 0.915 - transfer_dbcsr_to_fm 13 10.8 0.001 0.002 0.806 0.868 - pw_copy_from_array 1430 15.1 0.647 0.835 0.647 0.835 - mp_alltoall_z11v 440 16.2 0.771 0.816 0.771 0.816 - calculate_rho_core 11 7.9 0.051 0.058 0.671 0.812 - dbcsr_rep_row_to_rep_col_vec 1266 13.5 0.036 0.070 0.635 0.810 - cp_fm_uplo_to_full 46 13.0 0.578 0.800 0.578 0.800 - multiply_cannon_metrocomm1 23700 15.5 0.037 0.046 0.342 0.750 - build_kinetic_matrix_low 22 6.9 0.668 0.711 0.689 0.734 - calculate_ecore_overlap 22 5.9 0.000 0.001 0.437 0.728 - build_overlap_matrix_low 22 6.9 0.645 0.687 0.675 0.716 - external_control 109 7.3 0.001 0.002 0.180 0.702 - mp_bcast_b_src 129 8.9 0.179 0.702 0.179 0.702 - dbcsr_finalize 4461 13.7 0.031 0.059 0.531 0.685 - dbcsr_copy 4672 12.8 0.486 0.546 0.562 0.672 - dbcsr_merge_all 3948 15.0 0.077 0.143 0.477 0.618 - dbcsr_col_vec_to_rep_row 1800 14.0 0.023 0.032 0.411 0.602 - mp_isendrecv_dv 20680 15.5 0.199 0.596 0.199 0.596 - calculate_first_density_matrix 1 7.0 0.000 0.000 0.585 0.592 - qs_ot_p2m_diag 20 11.0 0.002 0.004 0.550 0.553 - evaluate_core_matrix_traces 110 8.5 0.001 0.001 0.537 0.539 - calculate_ptrace_kp 220 9.5 0.001 0.001 0.536 0.538 - qs_create_task_list 11 7.9 0.000 0.000 0.493 0.517 - generate_qs_task_list 11 8.9 0.221 0.255 0.493 0.517 - transfer_pw2rs_20 220 14.5 0.083 0.097 0.456 0.510 - dbcsr_add_wm_from_matrix 418 13.0 0.036 0.108 0.388 0.485 - ------------------------------------------------------------------------------- diff --git a/benchmarks/QS_single_node/README.md b/benchmarks/QS_single_node/README.md index e247684e78..507d5bc3d5 100644 --- a/benchmarks/QS_single_node/README.md +++ b/benchmarks/QS_single_node/README.md @@ -1,5 +1,5 @@ # Quickstep Single Node Regression Tests The purpose of these tests is to give a quick idea of the performance of a system, when only a -single node is available. The tests should run in < 5 minutes on a modern node, and require less +single node is available. The tests should run in \< 5 minutes on a modern node, and require less than 16Gb of memory. diff --git a/benchmarks/QS_single_node/diag_cu144_broy.inp b/benchmarks/QS_single_node/diag_cu144_broy.inp index 88b89a362d..23956ff8f8 100644 --- a/benchmarks/QS_single_node/diag_cu144_broy.inp +++ b/benchmarks/QS_single_node/diag_cu144_broy.inp @@ -2,6 +2,8 @@ PROJECT diag_cu72_broy ! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU. RUN_TYPE ENERGY + &PRINT_ELPA ON + &END PRINT_ELPA &END GLOBAL &FORCE_EVAL diff --git a/benchmarks/QS_single_node/diag_cu72_broy.inp b/benchmarks/QS_single_node/diag_cu72_broy.inp index 3d39137bf4..ea3083dff5 100644 --- a/benchmarks/QS_single_node/diag_cu72_broy.inp +++ b/benchmarks/QS_single_node/diag_cu72_broy.inp @@ -2,6 +2,8 @@ PROJECT diag_cu72_broy ! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU. RUN_TYPE ENERGY + &PRINT_ELPA ON + &END PRINT_ELPA &END GLOBAL &FORCE_EVAL diff --git a/benchmarks/QS_single_node/do_benchmark b/benchmarks/QS_single_node/do_benchmark index 6c99e83b2d..e590c2efe1 100755 --- a/benchmarks/QS_single_node/do_benchmark +++ b/benchmarks/QS_single_node/do_benchmark @@ -9,7 +9,7 @@ postfix="" # used ranks, can be any value, by default the number of physical cores on the node ranks=$(lscpu | awk '/^Core\(s\) per socket:/ {cores=$NF}; /^Socket\(s\):/ {sockets=$NF}; END{print cores*sockets}') # adjust command for testing as needed -command="mpirun -np $ranks ../../../install/bin/cp2k.popt" +command="mpirun -np $ranks ../../../exe/local/cp2k.popt" # iterations used for testing (best value retained for benchmark result) maxiter=3 diff --git a/ci/cscs_daint_spack_psmp.yaml b/ci/cscs_daint_spack_psmp.yaml index 824bfb9465..3899f99940 100644 --- a/ci/cscs_daint_spack_psmp.yaml +++ b/ci/cscs_daint_spack_psmp.yaml @@ -12,16 +12,16 @@ variables: BUILDER: spack VERSION: psmp TAG: "${BUILDER}_${VERSION}" - UBUNTU_IMAGE_NAME: "ubuntu:26.04" + UBUNTU_IMAGE_NAME: "ubuntu:24.04" CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}" DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}" build deps daint: extends: .container-builder-cscs-gh200 stage: deps - timeout: 6h + timeout: 1h before_script: - - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16) + - DEPS_IMAGE_TAG=`cat ci/cscs_daint_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16` - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG} - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env artifacts: @@ -31,24 +31,18 @@ build deps daint: DOCKER_BUILD_ARGS: '[ "BASE_IMAGE", "CP2K_VERSION", - "FEATURE_FLAGS", - "NUM_PROCS" + "LOG_LINES" ]' DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile BASE_IMAGE: ${UBUNTU_IMAGE_NAME} CP2K_VERSION: ${VERSION} - FEATURE_FLAGS: "-ef openpmd -np 4" - NUM_PROCS: 64 - KUBERNETES_CPU_REQUEST: 64 - KUBERNETES_CPU_LIMIT: 64 - KUBERNETES_MEMORY_REQUEST: 128Gi - KUBERNETES_MEMORY_LIMIT: 128Gi + LOG_LINES: 200 build cp2k daint: extends: .container-builder-cscs-gh200 stage: cp2k needs: ["build deps daint"] - timeout: 6h + timeout: 1h before_script: - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin after_script: @@ -57,27 +51,20 @@ build cp2k daint: variables: DOCKER_BUILD_ARGS: '[ "BASE_IMAGE", - "DEPS_IMAGE", - "FEATURE_FLAGS", - "NUM_PROCS" + "DEPS_IMAGE" ]' DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile BASE_IMAGE: ${UBUNTU_IMAGE_NAME} DEPS_IMAGE: ${DEPS_IMAGE_NAME} - FEATURE_FLAGS: "-ef openpmd" - NUM_PROCS: 32 - KUBERNETES_CPU_REQUEST: 32 - KUBERNETES_CPU_LIMIT: 32 PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME} test cp2k daint: extends: .baremetal-runner-daint-gh200 stage: test needs: ["build cp2k daint"] - timeout: 6h + timeout: 1h script: - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp - - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp variables: SLURM_CPUS_PER_TASK: 4 SLURM_DEBUG: 1 @@ -85,67 +72,45 @@ test cp2k daint: SLURM_JOB_NUM_NODES: 1 SLURM_NTASKS: 8 SLURM_NTASKS_PER_NODE: 8 - SLURM_TIMELIMIT: 15 + SLURM_TIMELIMIT: 10 USE_MPI: YES regression test cp2k daint: extends: .baremetal-runner-daint-gh200 stage: test needs: ["build cp2k daint","test cp2k daint"] - timeout: 6h + timeout: 1h script: - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n" - - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true + - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/bin ${VERSION} 2>&1 || true variables: SLURM_DEBUG: 1 SLURM_HINT: nomultithread SLURM_JOB_NUM_NODES: 1 SLURM_NTASKS: 288 - SLURM_TIMELIMIT: 60 + SLURM_TIMELIMIT: 20 USE_MPI: YES benchmark cp2k 1 daint node: extends: .container-runner-daint-gh200 stage: benchmark - needs: ["build cp2k daint","test cp2k daint"] - timeout: 6h + needs: ["build cp2k daint","test cp2k daint","regression test cp2k daint"] + timeout: 1h image: ${CSCS_IMAGE_NAME} before_script: - - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data - - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} + - export CP2K_DATA_DIR=/opt/cp2k/share/cp2k/data script: - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp variables: SLURM_CPU_BIND: cores - SLURM_CPUS_PER_TASK: 3 + SLURM_CPUS_PER_TASK: 1 SLURM_DEBUG: 1 SLURM_HINT: nomultithread SLURM_JOB_NUM_NODES: 1 SLURM_MPI_TYPE: pmi2 - SLURM_NTASKS: 72 - SLURM_NTASKS_PER_NODE: 72 + SLURM_NTASKS: 288 + SLURM_NTASKS_PER_NODE: 288 SLURM_TIMELIMIT: 30 USE_MPI: YES -benchmark cp2k 1 daint node elpa: - extends: .container-runner-daint-gh200 - stage: benchmark - needs: ["build cp2k daint","test cp2k daint","benchmark cp2k 1 daint node"] - timeout: 6h - image: ${CSCS_IMAGE_NAME} - before_script: - - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data - - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} - script: - - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp - variables: - SLURM_CPU_BIND: cores - SLURM_CPUS_PER_TASK: 3 - SLURM_DEBUG: 1 - SLURM_HINT: nomultithread - SLURM_JOB_NUM_NODES: 1 - SLURM_MPI_TYPE: pmi2 - SLURM_NTASKS: 72 - SLURM_NTASKS_PER_NODE: 72 - SLURM_TIMELIMIT: 30 - USE_MPI: YES +# EOF diff --git a/ci/cscs_daint_spack_psmp_h100.yaml b/ci/cscs_daint_spack_psmp_h100.yaml deleted file mode 100644 index 9e12176800..0000000000 --- a/ci/cscs_daint_spack_psmp_h100.yaml +++ /dev/null @@ -1,151 +0,0 @@ -include: - - remote: 'https://gitlab.com/cscs-ci/recipes/-/raw/master/templates/v2/.ci-ext.yml' - -stages: - - deps - - cp2k - - test - - benchmark - -variables: - REPOSITORY: cp2k_daint - BUILDER: spack - VERSION: psmp - TAG: "${BUILDER}_${VERSION}_h100" - UBUNTU_IMAGE_NAME: "docker.io/nvidia/cuda:12.9.2-devel-ubuntu24.04" - CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}" - DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}" - -build deps daint: - extends: .container-builder-cscs-gh200 - stage: deps - timeout: 6h - before_script: - - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16) - - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG} - - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env - artifacts: - reports: - dotenv: build.env - variables: - DOCKER_BUILD_ARGS: '[ - "BASE_IMAGE", - "CP2K_VERSION", - "FEATURE_FLAGS", - "NUM_PROCS" - ]' - DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile - BASE_IMAGE: ${UBUNTU_IMAGE_NAME} - CP2K_VERSION: ${VERSION} - FEATURE_FLAGS: "-ef openpmd -gpu GH200 -np 4" - NUM_PROCS: 64 - KUBERNETES_CPU_REQUEST: 64 - KUBERNETES_CPU_LIMIT: 64 - KUBERNETES_MEMORY_REQUEST: 256Gi - KUBERNETES_MEMORY_LIMIT: 256Gi - -build cp2k daint: - extends: .container-builder-cscs-gh200 - stage: cp2k - needs: ["build deps daint"] - timeout: 6h - before_script: - - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin - after_script: - - podman images - - podman push ${PERSIST_IMAGE_NAME} ${DOCKERHUB_IMAGE_NAME} - variables: - DOCKER_BUILD_ARGS: '[ - "BASE_IMAGE", - "DEPS_IMAGE", - "FEATURE_FLAGS", - "NUM_PROCS" - ]' - DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile - BASE_IMAGE: ${UBUNTU_IMAGE_NAME} - DEPS_IMAGE: ${DEPS_IMAGE_NAME} - FEATURE_FLAGS: "-ef openpmd -gpu GH200" - NUM_PROCS: 32 - KUBERNETES_CPU_REQUEST: 32 - KUBERNETES_CPU_LIMIT: 32 - PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME} - -test cp2k daint: - extends: .baremetal-runner-daint-gh200 - stage: test - needs: ["build cp2k daint"] - timeout: 6h - script: - - podman run --device nvidia.com/gpu=0 --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp - - podman run --device nvidia.com/gpu=0 --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp - variables: - SLURM_CPUS_PER_TASK: 4 - SLURM_DEBUG: 1 - SLURM_HINT: nomultithread - SLURM_JOB_NUM_NODES: 1 - SLURM_NTASKS: 8 - SLURM_NTASKS_PER_NODE: 8 - SLURM_TIMELIMIT: 15 - USE_MPI: YES - -regression test cp2k daint: - extends: .baremetal-runner-daint-gh200 - stage: test - needs: ["build cp2k daint"] - timeout: 6h - script: - - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n" - - podman run --device nvidia.com/gpu=all --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true - variables: - SLURM_DEBUG: 1 - SLURM_HINT: nomultithread - SLURM_JOB_NUM_NODES: 1 - SLURM_NTASKS: 224 - SLURM_TIMELIMIT: 60 - USE_MPI: YES - -benchmark cp2k 1 daint node: - extends: .container-runner-daint-gh200 - stage: benchmark - needs: ["build cp2k daint","test cp2k daint"] - timeout: 6h - image: ${CSCS_IMAGE_NAME} - before_script: - - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data - - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} - script: - - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp - variables: - SLURM_CPU_BIND: cores - SLURM_CPUS_PER_TASK: 3 - SLURM_DEBUG: 1 - SLURM_HINT: nomultithread - SLURM_JOB_NUM_NODES: 1 - SLURM_MPI_TYPE: pmi2 - SLURM_NTASKS: 72 - SLURM_NTASKS_PER_NODE: 72 - SLURM_TIMELIMIT: 30 - USE_MPI: YES - -benchmark cp2k 1 daint node elpa: - extends: .container-runner-daint-gh200 - stage: benchmark - needs: ["build cp2k daint","test cp2k daint","benchmark cp2k 1 daint node"] - timeout: 6h - image: ${CSCS_IMAGE_NAME} - before_script: - - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data - - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} - script: - - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp - variables: - SLURM_CPU_BIND: cores - SLURM_CPUS_PER_TASK: 3 - SLURM_DEBUG: 1 - SLURM_HINT: nomultithread - SLURM_JOB_NUM_NODES: 1 - SLURM_MPI_TYPE: pmi2 - SLURM_NTASKS: 72 - SLURM_NTASKS_PER_NODE: 72 - SLURM_TIMELIMIT: 30 - USE_MPI: YES diff --git a/ci/cscs_eiger_spack_psmp.yaml b/ci/cscs_eiger_spack_psmp.yaml index 1b67cbf3ba..8e7721c0aa 100644 --- a/ci/cscs_eiger_spack_psmp.yaml +++ b/ci/cscs_eiger_spack_psmp.yaml @@ -12,16 +12,16 @@ variables: BUILDER: spack VERSION: psmp TAG: "${BUILDER}_${VERSION}" - UBUNTU_IMAGE_NAME: "ubuntu:26.04" + UBUNTU_IMAGE_NAME: "ubuntu:24.04" CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}" DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}" build deps eiger: extends: .container-builder-cscs-zen2 stage: deps - timeout: 6h + timeout: 1h before_script: - - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16) + - DEPS_IMAGE_TAG=`cat ci/cscs_eiger_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16` - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG} - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env artifacts: @@ -31,24 +31,18 @@ build deps eiger: DOCKER_BUILD_ARGS: '[ "BASE_IMAGE", "CP2K_VERSION", - "FEATURE_FLAGS", - "NUM_PROCS" + "LOG_LINES" ]' DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile BASE_IMAGE: ${UBUNTU_IMAGE_NAME} CP2K_VERSION: ${VERSION} - FEATURE_FLAGS: "-ef openpmd -np 4" - NUM_PROCS: 64 - KUBERNETES_CPU_REQUEST: 64 - KUBERNETES_CPU_LIMIT: 64 - KUBERNETES_MEMORY_REQUEST: 128Gi - KUBERNETES_MEMORY_LIMIT: 128Gi + LOG_LINES: 200 build cp2k eiger: extends: .container-builder-cscs-zen2 stage: cp2k needs: ["build deps eiger"] - timeout: 6h + timeout: 1h before_script: - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin after_script: @@ -57,27 +51,20 @@ build cp2k eiger: variables: DOCKER_BUILD_ARGS: '[ "BASE_IMAGE", - "DEPS_IMAGE", - "FEATURE_FLAGS", - "NUM_PROCS" + "DEPS_IMAGE" ]' DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile BASE_IMAGE: ${UBUNTU_IMAGE_NAME} DEPS_IMAGE: ${DEPS_IMAGE_NAME} - FEATURE_FLAGS: "-ef openpmd" - NUM_PROCS: 32 - KUBERNETES_CPU_REQUEST: 32 - KUBERNETES_CPU_LIMIT: 32 PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME} test cp2k eiger: extends: .baremetal-runner-eiger-zen2 stage: test needs: ["build cp2k eiger"] - timeout: 6h + timeout: 1h script: - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp - - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp variables: SLURM_CONSTRAINT: mc SLURM_CPUS_PER_TASK: 4 @@ -86,58 +73,36 @@ test cp2k eiger: SLURM_JOB_NUM_NODES: 1 SLURM_NTASKS: 8 SLURM_NTASKS_PER_NODE: 8 - SLURM_TIMELIMIT: 15 + SLURM_TIMELIMIT: 10 USE_MPI: YES regression test cp2k eiger: extends: .baremetal-runner-eiger-zen2 stage: test needs: ["build cp2k eiger","test cp2k eiger"] - timeout: 6h + timeout: 1h script: - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n" - - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true + - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/bin ${VERSION} 2>&1 || true variables: SLURM_CONSTRAINT: mc SLURM_DEBUG: 1 SLURM_HINT: nomultithread SLURM_JOB_NUM_NODES: 1 SLURM_NTASKS: 128 - SLURM_TIMELIMIT: 60 + SLURM_TIMELIMIT: 30 USE_MPI: YES benchmark cp2k 1 eiger node: extends: .container-runner-eiger-zen2 stage: benchmark needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger"] - timeout: 6h + timeout: 1h image: ${CSCS_IMAGE_NAME} before_script: - - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data + - export CP2K_DATA_DIR=/opt/cp2k/share/cp2k/data script: - - cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp - variables: - SLURM_CONSTRAINT: mc - SLURM_CPUS_PER_TASK: 1 - SLURM_DEBUG: 1 - SLURM_HINT: nomultithread - SLURM_JOB_NUM_NODES: 1 - SLURM_MPI_TYPE: pmi2 - SLURM_NTASKS: 128 - SLURM_NTASKS_PER_NODE: 128 - SLURM_TIMELIMIT: 30 - USE_MPI: YES - -benchmark cp2k 1 eiger node elpa: - extends: .container-runner-eiger-zen2 - stage: benchmark - needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger","benchmark cp2k 1 eiger node"] - timeout: 6h - image: ${CSCS_IMAGE_NAME} - before_script: - - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data - script: - - cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp + - cp2k /opt/cp2k/benchmarks/CI/H2O-128_md.inp variables: SLURM_CONSTRAINT: mc SLURM_CPUS_PER_TASK: 1 @@ -154,11 +119,10 @@ benchmark cp2k 2 eiger nodes: extends: .container-runner-eiger-zen2 stage: benchmark needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger"] - timeout: 6h + timeout: 1h image: ${CSCS_IMAGE_NAME} before_script: - - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data - - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} + - export CP2K_DATA_DIR=/opt/cp2k/share/cp2k/data script: - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp variables: @@ -173,25 +137,4 @@ benchmark cp2k 2 eiger nodes: SLURM_TIMELIMIT: 30 USE_MPI: YES -benchmark cp2k 2 eiger nodes elpa: - extends: .container-runner-eiger-zen2 - stage: benchmark - needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger","benchmark cp2k 2 eiger nodes"] - timeout: 6h - image: ${CSCS_IMAGE_NAME} - before_script: - - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data - - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} - script: - - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp - variables: - SLURM_CONSTRAINT: mc - SLURM_CPUS_PER_TASK: 1 - SLURM_DEBUG: 1 - SLURM_HINT: nomultithread - SLURM_JOB_NUM_NODES: 2 - SLURM_MPI_TYPE: pmi2 - SLURM_NTASKS: 256 - SLURM_NTASKS_PER_NODE: 128 - SLURM_TIMELIMIT: 30 - USE_MPI: YES +# EOF diff --git a/ci/cscs_eiger_spack_ssmp.yaml b/ci/cscs_eiger_spack_ssmp.yaml index 85f417f9c3..c3baa53718 100644 --- a/ci/cscs_eiger_spack_ssmp.yaml +++ b/ci/cscs_eiger_spack_ssmp.yaml @@ -11,16 +11,16 @@ variables: BUILDER: spack VERSION: ssmp TAG: "${BUILDER}_${VERSION}" - UBUNTU_IMAGE_NAME: "ubuntu:26.04" + UBUNTU_IMAGE_NAME: "ubuntu:24.04" CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}" DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}" build deps eiger: extends: .container-builder-cscs-zen2 stage: deps - timeout: 6h + timeout: 1h before_script: - - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16) + - DEPS_IMAGE_TAG=`cat ci/cscs_eiger_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16` - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG} - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env artifacts: @@ -30,24 +30,18 @@ build deps eiger: DOCKER_BUILD_ARGS: '[ "BASE_IMAGE", "CP2K_VERSION", - "FEATURE_FLAGS", - "NUM_PROCS" + "LOG_LINES" ]' DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile BASE_IMAGE: ${UBUNTU_IMAGE_NAME} CP2K_VERSION: ${VERSION} - FEATURE_FLAGS: "-np 4" - NUM_PROCS: 64 - KUBERNETES_CPU_REQUEST: 64 - KUBERNETES_CPU_LIMIT: 64 - KUBERNETES_MEMORY_REQUEST: 64Gi - KUBERNETES_MEMORY_LIMIT: 64Gi + LOG_LINES: 200 build cp2k eiger: extends: .container-builder-cscs-zen2 stage: cp2k needs: ["build deps eiger"] - timeout: 6h + timeout: 1h before_script: - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin after_script: @@ -56,24 +50,18 @@ build cp2k eiger: variables: DOCKER_BUILD_ARGS: '[ "BASE_IMAGE", - "DEPS_IMAGE", - "FEATURE_FLAGS", - "NUM_PROCS" + "DEPS_IMAGE" ]' DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile BASE_IMAGE: ${UBUNTU_IMAGE_NAME} DEPS_IMAGE: ${DEPS_IMAGE_NAME} - FEATURE_FLAGS: "" - NUM_PROCS: 32 - KUBERNETES_CPU_REQUEST: 32 - KUBERNETES_CPU_LIMIT: 32 PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME} test cp2k eiger: extends: .baremetal-runner-eiger-zen2 stage: test needs: ["build cp2k eiger"] - timeout: 6h + timeout: 1h script: - podman run --env OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp variables: @@ -84,20 +72,22 @@ test cp2k eiger: SLURM_JOB_NUM_NODES: 1 SLURM_NTASKS: 1 SLURM_NTASKS_PER_NODE: 1 - SLURM_TIMELIMIT: 15 + SLURM_TIMELIMIT: 10 regression test cp2k eiger: extends: .baremetal-runner-eiger-zen2 stage: test needs: ["build cp2k eiger","test cp2k eiger"] - timeout: 6h + timeout: 1h script: - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n" - - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true + - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/bin ${VERSION} 2>&1 || true variables: SLURM_CONSTRAINT: mc SLURM_DEBUG: 1 SLURM_HINT: nomultithread SLURM_JOB_NUM_NODES: 1 SLURM_NTASKS: 128 - SLURM_TIMELIMIT: 60 + SLURM_TIMELIMIT: 30 + +# EOF diff --git a/ci/docker/build_cp2k_spack.Dockerfile b/ci/docker/build_cp2k_spack.Dockerfile index 2ebc12b262..5199b2a80f 100644 --- a/ci/docker/build_cp2k_spack.Dockerfile +++ b/ci/docker/build_cp2k_spack.Dockerfile @@ -3,63 +3,118 @@ # A stand-alone build in this folder can be performed with: # podman build --build-arg DEPS_IMAGE= --shm-size=1g -f build_cp2k_spack.Dockerfile ../../ # -# Stage 2: Build CP2K +# Author: Matthias Krack +# +# Stage 2a: Build CP2K -ARG BASE_IMAGE=${BASE_IMAGE:-ubuntu:26.04} -ARG DEPS_IMAGE=${DEPS_IMAGE:-} +ARG BASE_IMAGE="ubuntu:24.04" +ARG DEPS_IMAGE="" -FROM "${DEPS_IMAGE}" AS build_cp2k +FROM ${DEPS_IMAGE} AS build_cp2k -# Setup CUDA environment -ENV CUDA_HOME=/usr/local/cuda -ENV LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}" +# Store build arguments from base image needed in next stage +RUN echo "${CP2K_VERSION}" >/CP2K_VERSION -# Retrieve the number of available CPU cores -ARG NUM_PROCS -ENV NUM_PROCS=${NUM_PROCS:-32} - -ARG FEATURE_FLAGS -ENV FEATURE_FLAGS=${FEATURE_FLAGS:-} - -# Build CP2K +# Build CP2K with CMake WORKDIR /opt/cp2k -COPY ./src ./src -COPY ./data ./data -COPY ./tools/build_utils ./tools/build_utils +COPY ./CMakeLists.txt ./ +COPY ./benchmarks/CI ./benchmarks/CI COPY ./cmake ./cmake -COPY ./CMakeLists.txt . +COPY ./data ./data +COPY ./src ./src +COPY ./tests ./tests +COPY ./tools/build_utils ./tools/build_utils -RUN ./make_cp2k.sh -cray -cv ${CP2K_VERSION} -uc no -j${NUM_PROCS} ${FEATURE_FLAGS} +# Run CMake +RUN /bin/bash -c -o pipefail "source ./cmake/cmake_cp2k.sh spack ${CP2K_VERSION}" -# Stage 3: Install CP2K +# Compile CP2K +ARG LOG_LINES +ENV LOG_LINES=${LOG_LINES:-200} +WORKDIR /opt/cp2k/build +RUN /bin/bash -c -o pipefail " \ + echo -e '\nCompiling CP2K ... \c'; \ + if ninja --verbose &>ninja.log; then \ + echo -e 'done\n'; \ + echo -e 'Installing CP2K ... \c'; \ + if ninja --verbose install &>install.log; then \ + echo -e 'done\n'; \ + else \ + echo -e 'failed\n'; \ + tail -n ${LOG_LINES} install.log; \ + fi; \ + cat cmake.log ninja.log install.log | gzip >build_cp2k.log.gz; \ + else \ + echo -e 'failed\n'; \ + tail -n ${LOG_LINES} ninja.log; \ + cat cmake.log ninja.log | gzip >build_cp2k.log.gz; \ + fi" -FROM "${BASE_IMAGE}" AS install_cp2k +# Stage 2b: Install CP2K +FROM ${BASE_IMAGE} AS install_cp2k +# Install required packages RUN apt-get update -qq && apt-get install -qq --no-install-recommends \ - g++ gcc gfortran \ - python3 \ - && rm -rf /var/lib/apt/lists/* + g++ \ + gcc \ + gfortran \ + hwloc \ + libhwloc-dev \ + python3 && rm -rf /var/lib/apt/lists/* +# Import build arguments from base image +COPY --from=build_cp2k /CP2K_VERSION / + +# Install CP2K dependencies built with Spack +WORKDIR /opt +COPY --from=build_cp2k /opt/spack ./spack + +# Install CP2K binaries WORKDIR /opt/cp2k +COPY --from=build_cp2k /opt/cp2k/bin ./bin -# Install CP2K dependencies built with spack -COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack +# Install CP2K libraries +COPY --from=build_cp2k /opt/cp2k/lib ./lib -# Install CP2K -COPY --from=build_cp2k /opt/cp2k/install ./install +# Install CP2K database files +COPY --from=build_cp2k /opt/cp2k/share ./share # Install CP2K regression tests -COPY ./tests ./tests +COPY --from=build_cp2k /opt/cp2k/tests ./tests COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks # Install CP2K/Quickstep CI benchmarks -COPY ./benchmarks/CI ./benchmarks/CI +COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI -# Do not rely only on LD_LIBRARY_PATH because it is fragile -COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf -RUN ldconfig +# Import compressed build log file +COPY --from=build_cp2k /opt/cp2k/build/build_cp2k.log.gz /opt/cp2k/build/build_cp2k.log.gz -# Create entrypoint and finalise container build +# Create links to CP2K binaries +WORKDIR /opt/cp2k/bin +RUN CP2K_VERSION=$(cat /CP2K_VERSION) && \ + ln -sf cp2k.${CP2K_VERSION} cp2k && \ + ln -sf cp2k.${CP2K_VERSION} cp2k.$(echo ${CP2K_VERSION} | sed "s/smp/opt/") && \ + ln -sf cp2k.${CP2K_VERSION} cp2k_shell + +# Update library search path +RUN echo "/opt/cp2k/lib\n/opt/spack/view/lib\n/opt/spack/view/lib/MiMiC\n$(dirname $(find /opt/spack ! -type l -name libtorch.so 2>/dev/null || true) 2>/dev/null || true)" >/etc/ld.so.conf.d/cp2k.conf && ldconfig + +# Create entrypoint script file +RUN printf "#!/bin/bash\n\ +ulimit -c 0 -s unlimited\n\ +\ +export OMP_STACKSIZE=64M\n\ +export PATH=/opt/cp2k/bin:/opt/spack/view/bin:\${PATH}\n\ +exec \"\$@\"" \ +>/opt/cp2k/bin/entrypoint.sh && chmod 755 /opt/cp2k/bin/entrypoint.sh + +# Create shortcut for regression test +RUN printf "/opt/cp2k/tests/do_regtest.py \$* /opt/cp2k/bin $(cat /CP2K_VERSION)" \ +>/opt/cp2k/bin/run_tests && chmod 755 /opt/cp2k/bin/run_tests + +# Define entrypoint WORKDIR /mnt -ENTRYPOINT ["/opt/cp2k/install/bin/launch"] -CMD ["cp2k", "--help", "--version"] +ENTRYPOINT ["/opt/cp2k/bin/entrypoint.sh"] +CMD ["cp2k", "--help"] + +# EOF diff --git a/ci/docker/build_deps_spack.Dockerfile b/ci/docker/build_deps_spack.Dockerfile index 2d1e25d9b5..efd17d2535 100644 --- a/ci/docker/build_deps_spack.Dockerfile +++ b/ci/docker/build_deps_spack.Dockerfile @@ -3,57 +3,88 @@ # A stand-alone build in this folder can be performed with: # podman build --shm-size=1g -f build_deps_spack.Dockerfile ../../ # +# Author: Matthias Krack +# # Stage 1: Create a base image providing the dependencies for building a CP2K binary -ARG BASE_IMAGE=${BASE_IMAGE:-ubuntu:26.04} +ARG BASE_IMAGE="ubuntu:24.04" -FROM "${BASE_IMAGE}" AS build_deps +FROM ${BASE_IMAGE} AS build_deps # Install packages required to build the CP2K dependencies with Spack RUN apt-get update -qq && apt-get install -qq --no-install-recommends \ bzip2 \ ca-certificates \ cmake \ - g++ gcc gfortran \ + g++ \ + gcc \ + gfortran \ git \ gnupg \ + hwloc \ + libhwloc-dev \ libssh-dev \ libssl-dev \ libtool \ libtool-bin \ lsb-release \ make \ + ninja-build \ patch \ pkgconf \ python3 \ python3-dev \ - python3-pip \ - python3-venv \ unzip \ wget \ xxd \ xz-utils \ - zstd \ - && rm -rf /var/lib/apt/lists/* - -# Setup CUDA environment -ENV CUDA_HOME=/usr/local/cuda -ENV LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}" + zstd && rm -rf /var/lib/apt/lists/* # Retrieve the number of available CPU cores ARG NUM_PROCS ENV NUM_PROCS=${NUM_PROCS:-32} +# Install Spack and Spack packages +WORKDIR /root/spack +ARG SPACK_VERSION +ENV SPACK_VERSION=${SPACK_VERSION:-1.1.0} +ARG SPACK_PACKAGES_VERSION +ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-2025.11.0} +ARG SPACK_REPO=https://github.com/spack/spack +ENV SPACK_ROOT=/opt/spack-${SPACK_VERSION} +ARG SPACK_PACKAGES_REPO=https://github.com/spack/spack-packages +ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${SPACK_PACKAGES_VERSION} +RUN mkdir -p ${SPACK_ROOT} \ + && wget -q ${SPACK_REPO}/archive/v${SPACK_VERSION}.tar.gz \ + && tar -xzf v${SPACK_VERSION}.tar.gz -C /opt && rm -f v${SPACK_VERSION}.tar.gz \ + && mkdir -p ${SPACK_PACKAGES_ROOT} \ + && wget -q ${SPACK_PACKAGES_REPO}/archive/v${SPACK_PACKAGES_VERSION}.tar.gz \ + && tar -xzf v${SPACK_PACKAGES_VERSION}.tar.gz -C /opt && rm -f v${SPACK_PACKAGES_VERSION}.tar.gz + +ENV PATH="${SPACK_ROOT}/bin:${PATH}" + +# Add Spack packages builtin repository +RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/builtin + +# Find all compilers +RUN spack compiler find + +# Find all external packages +RUN spack external find --all --not-buildable + +# Copy Spack configuration and build recipes ARG CP2K_VERSION ENV CP2K_VERSION=${CP2K_VERSION:-psmp} +COPY ./tools/spack/cp2k_deps_${CP2K_VERSION}.yaml ./ +RUN sed -i -e "s/~xpmem/+xpmem/" cp2k_deps_${CP2K_VERSION}.yaml +COPY ./tools/spack/cp2k_dev_repo ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev_repo/ +RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev_repo/ +RUN spack env create myenv cp2k_deps_${CP2K_VERSION}.yaml && \ + spack -e myenv repo list -ARG FEATURE_FLAGS -ENV FEATURE_FLAGS=${FEATURE_FLAGS:-} +# Install CP2K dependencies via Spack +RUN spack -e myenv concretize -f +RUN spack -e myenv env depfile -o spack_makefile +RUN make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse -# Build CP2K dependencies -WORKDIR /opt/cp2k -COPY ./tools/spack ./tools/spack -COPY ./tools/docker ./tools/docker -COPY ./make_cp2k.sh . - -RUN ./make_cp2k.sh -bd_only -cray -cv ${CP2K_VERSION} -uc no -ue -j${NUM_PROCS} ${FEATURE_FLAGS} +# EOF diff --git a/cmake/CompilerConfiguration.cmake b/cmake/CompilerConfiguration.cmake index c6c22850f4..f6e00edf8a 100644 --- a/cmake/CompilerConfiguration.cmake +++ b/cmake/CompilerConfiguration.cmake @@ -5,9 +5,8 @@ #! SPDX-License-Identifier: GPL-2.0-or-later ! #!-------------------------------------------------------------------------------------------------! -set(CP2K_C_COMPILER_LIST - "GNU;Intel;IntelLLVM;NAG;Cray;PGI;NVHPC;Clang;AppleClang") -set(CP2K_Fortran_COMPILER_LIST "GNU;Intel;IntelLLVM;NAG;Cray;PGI;NVHPC") +set(CP2K_C_COMPILER_LIST "GNU;Intel;IntelLLVM;NAG;Cray;PGI;Clang;AppleClang") +set(CP2K_Fortran_COMPILER_LIST "GNU;Intel;IntelLLVM;NAG;Cray;PGI") if(NOT CMAKE_C_COMPILER_ID IN_LIST CP2K_C_COMPILER_LIST) message( @@ -50,28 +49,11 @@ add_compile_options( "$<$:-Wno-deprecated-declarations;-Wno-vla-parameter>" ) -# -- Apple Silicon + GCC: -march=native expands internally to -march=apple-m1 -# (invalid). Use -mcpu=native instead. -set(_CP2K_GNU_NATIVE_TUNE "-march=native;-mtune=native") -if(APPLE - AND CMAKE_SYSTEM_PROCESSOR STREQUAL "arm64" - AND (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU" - OR CMAKE_C_COMPILER_ID STREQUAL "GNU" - OR CMAKE_CXX_COMPILER_ID STREQUAL "GNU")) - set(_CP2K_GNU_NATIVE_TUNE "-mcpu=native") -endif() -if(APPLE) - add_definitions(-D__MACOSX) -endif() -if(APPLE OR BSD) - add_definitions(-D__NO_STATM_ACCESS) -endif() - # Release add_compile_options( - "$<$,$>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>" - "$<$,$>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>" - "$<$,$>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>" + "$<$,$>:-O3;-march=native;-mtune=native;-funroll-loops>" + "$<$,$>:-O3;-march=native;-mtune=native;-funroll-loops>" + "$<$,$>:-O3;-march=native;-mtune=native;-funroll-loops>" ) # Generic @@ -82,27 +64,19 @@ add_compile_options( ) # Debug - -# TODO: Replace deprecated MASTER constructs with MASKED (only available since -# GCC 12) and remove "-Wno-error=deprecated-openmp" once GCC 11 support is -# dropped. add_compile_options( - "$<$,$>:-O1;${_CP2K_GNU_NATIVE_TUNE}>" - "$<$,$>:-O1;${_CP2K_GNU_NATIVE_TUNE}>" - "$<$,$>:-O1;${_CP2K_GNU_NATIVE_TUNE};-Wall;-Wextra;-Werror>" - "$<$,$,$,16>>:-Wno-error=deprecated-openmp>" + "$<$,$>:-O1;-march=native;-mtune=native>" + "$<$,$>:-O1;-march=native;-mtune=native>" + "$<$,$>:-O1;-march=native;-mtune=native;-Wall;-Wextra;-Werror>" ) -# FIXME: GCC 16 diagnoses legacy character-length mismatches that were not -# reported by earlier GCC versions. Restore "-Werror=character-truncation" after -# auditing and resolving them. add_compile_options( "$<$,$>:-fsanitize=leak;-Werror=realloc-lhs>" "$<$,$>:-fcheck=all,no-array-temps;-finline-matmul-limit=0>" "$<$,$>:-ffpe-trap=invalid,zero,overflow>" "$<$,$>:-finit-derived;-finit-real=snan;-finit-integer=-42>" "$<$,$>:-Werror=aliasing;-Werror=ampersand;-Werror=c-binding-type>" - "$<$,$>:-Werror=intrinsics-std;-Werror=intrinsic-shadow>" - "$<$,$>:-Werror=line-truncation;-Werror=tabs;-Werror=target-lifetime>" + "$<$,$>:-Werror=character-truncation;-Werror=intrinsic-shadow>" + "$<$,$>:-Werror=intrinsics-std;-Werror=line-truncation;-Werror=tabs;-Werror=target-lifetime>" "$<$,$>:-Werror=underflow;-Werror=unused-but-set-variable;-Werror=unused-variable>" "$<$,$>:-Werror=unused-dummy-argument;-Werror=unused-parameter>" "$<$,$>:-Werror=unused-label;-Werror=conversion;-Werror=zerotrip>" @@ -115,7 +89,7 @@ add_link_options( # Conventions add_compile_options( - "$<$:-O1;${_CP2K_GNU_NATIVE_TUNE}>" + "$<$:-O1;-march=native;-mtune=native>" "$<$,$>:-Wno-pedantic;-Wall;-Wextra;-Wsurprising>" "$<$,$>:-Warray-temporaries;-Wconversion-extra;-Wimplicit-interface>" "$<$,$>:-Wimplicit-procedure;-Wreal-q-constant;-Walign-commons>" @@ -127,46 +101,23 @@ add_compile_options( # Coverage add_compile_options( - "$<$:-coverage;-fkeep-static-functions;-O1;${_CP2K_GNU_NATIVE_TUNE}>" + "$<$:-coverage;-fkeep-static-functions;-O1;-march=native;-mtune=native>" ) add_compile_definitions("$<$:__NO_ABORT>") # Address Sanitizer add_compile_options( - "$<$:-fsanitize=address;-no-pie;-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>" + "$<$:-fsanitize=address;-no-pie;-O3;-march=native;-mtune=native;-funroll-loops>" ) add_link_options("$<$:-fsanitize=address>") -# =========================== Intel oneAPI Compilers =========================== - -# Baseline -add_compile_options( - "$<$:-g;-traceback>" - "$<$:-free;-stand;f08;-fpp;-qopenmp;-heap-arrays;-D__MAX_CONTR=4>" - "$<$:-fp-model;consistent;-fpscomp;logicals>" - "$<$:-free;-stand;f08;-fpp;-qopenmp;-D__MAX_CONTR=4>" - "$<$:-fp-model;consistent;-fpscomp;logicals>" -) - -# Release -add_compile_options( - "$<$,$>:-O3;-xHOST;-D__HAS_IEEE_EXCEPTIONS>" - "$<$,$>:-O2;-xHOST;-D__HAS_IEEE_EXCEPTIONS>" - "$<$,$>:-O3;-xHOST>" - "$<$,$>:-O3;-xHOST>") - -# Debug -add_compile_options( - "$<$,$>:-O0;-debug>" - "$<$,$>:-O0;-debug>" - "$<$,$>:-O0;-g>" - "$<$,$>:-O0;-g>") - # =============================== Other Compilers ============================== # Baseline add_compile_options( - "$<$:-Mfreeform;-Mextend;-Mallocatable=03>" + "$<$:-free;-stand f18;-fpp;-qopenmp;-heap-arrays;-D__MAX_CONTR=4>" + "$<$:-free;-fpp;-qopenmp;-D__MAX_CONTR=4>" + "$<$:-Mfreeform;-Mextend;-Mallocatable=03>" "$<$:-f2008;-free;-Warn=reallocation;-Warn=subnormal>" "$<$:-f;free;-M3105;-ME7212;-hnoacc;-M1234>" ) @@ -175,12 +126,15 @@ add_compile_options( # Release add_compile_options( - "$<$,$>:-fast>" + "$<$,$>:-fast>" + "$<$,$>:-O3;-g;-D__HAS_IEEE_EXCEPTIONS>" + "$<$,$>:-O3;-g;-D__HAS_IEEE_EXCEPTIONS>" "$<$,$>:-O2;-G2>" "$<$,$>:-gline>") add_compile_options( - "$<$,$>:-fast>" + "$<$,$>:-fast>" "$<$,$>:-O3;-g>" + "$<$,$>:-O3;-g>" "$<$,$>:-O3>" "$<$,$>:-gline>" "$<$,$>:-O3;-funroll-loops>" @@ -190,11 +144,14 @@ add_compile_options( # Debug add_compile_options( - "$<$,$>:-g>" + "$<$,$>:-g>" + "$<$,$>:-O2;-debug>" + "$<$,$>:-O2;-debug>" "$<$,$>:-G2>") add_compile_options( - "$<$,$>:-fast>" + "$<$,$>:-fast>" "$<$,$>:-O2;-g>" + "$<$,$>:-O2;-g>" "$<$,$>:-G2>" "$<$,$>:-g;-C>" "$<$,$>:-O1;-g;-fno-omit-frame-pointer>" @@ -203,13 +160,11 @@ add_compile_options( # =================================== Tweaks =================================== # Workaround https://gitlab.kitware.com/cmake/cmake/-/issues/27231 -if(TARGET MPI::MPI_Fortran) - get_target_property(opts MPI::MPI_Fortran INTERFACE_COMPILE_OPTIONS) - set_target_properties( - MPI::MPI_Fortran PROPERTIES INTERFACE_COMPILE_OPTIONS - "$<$:${opts}>") - unset(opts) -endif() +get_target_property(opts MPI::MPI_Fortran INTERFACE_COMPILE_OPTIONS) +set_target_properties( + MPI::MPI_Fortran PROPERTIES INTERFACE_COMPILE_OPTIONS + "$<$:${opts}>") +unset(opts) if(CMAKE_C_COMPILER_ID STREQUAL "AppleClang") set(CMAKE_Fortran_MODOUT_FLAG "-ef") # override to get lower-case module file @@ -232,10 +187,3 @@ if(CMAKE_C_COMPILER_ID STREQUAL "Cray" AND CMAKE_C_COMPILER_VERSION list(FILTER CMAKE_C_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc") list(FILTER CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc") endif() - -# Suppress GFortran runtime warnings when LIBXS provides the wrapper -if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU" - AND CP2K_USE_LIBXS - AND NOT APPLE) - add_link_options("-Wl,--wrap=_gfortran_runtime_warning_at") -endif() diff --git a/cmake/GenerateCp2kBuildInfo.cmake b/cmake/GenerateCp2kBuildInfo.cmake deleted file mode 100644 index 854f55149a..0000000000 --- a/cmake/GenerateCp2kBuildInfo.cmake +++ /dev/null @@ -1,44 +0,0 @@ -#!-------------------------------------------------------------------------------------------------! -#! CP2K: A general program to perform molecular dynamics simulations ! -#! Copyright 2000-2026 CP2K developers group ! -#! ! -#! SPDX-License-Identifier: GPL-2.0-or-later ! -#!-------------------------------------------------------------------------------------------------! - -if(NOT DEFINED OUTPUT_FILE) - message(FATAL_ERROR "OUTPUT_FILE is not defined") -endif() - -if(NOT DEFINED SOURCE_DIR) - set(SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/..") -endif() - -string(TIMESTAMP CP2K_BUILD_TIMESTAMP "%Y-%m-%d %H:%M:%S") - -# Get the latest abbreviated commit hash of the working branch. As a fall back, -# e.g. in a container without a .git directory, try reading a file named -# "REVISION". Running this here (rather than once at configure time) means a new -# commit is picked up on the next build, without having to re-run cmake. -execute_process( - COMMAND bash -c "git log -1 --format=%h || cat REVISION" - WORKING_DIRECTORY "${SOURCE_DIR}" - ERROR_QUIET - OUTPUT_VARIABLE CP2K_GIT_HASH - OUTPUT_STRIP_TRAILING_WHITESPACE) -if(NOT CP2K_GIT_HASH) - set(CP2K_GIT_HASH "unknown") -endif() - -set(CP2K_BUILD_INFO_CONTENT - "#define __COMPILE_DATE \"${CP2K_BUILD_TIMESTAMP}\"\n#define __COMPILE_REVISION \"${CP2K_GIT_HASH}\"\n" -) - -if(EXISTS "${OUTPUT_FILE}") - file(READ "${OUTPUT_FILE}" CP2K_OLD_BUILD_INFO_CONTENT) -else() - set(CP2K_OLD_BUILD_INFO_CONTENT "") -endif() - -if(NOT CP2K_BUILD_INFO_CONTENT STREQUAL CP2K_OLD_BUILD_INFO_CONTENT) - file(WRITE "${OUTPUT_FILE}" "${CP2K_BUILD_INFO_CONTENT}") -endif() diff --git a/tools/docker/scripts/cmake_cp2k.sh b/cmake/cmake_cp2k.sh similarity index 83% rename from tools/docker/scripts/cmake_cp2k.sh rename to cmake/cmake_cp2k.sh index 7db49af2c1..1edf9a7598 100644 --- a/tools/docker/scripts/cmake_cp2k.sh +++ b/cmake/cmake_cp2k.sh @@ -22,7 +22,12 @@ VERSION=$2 # Using Ninja because of https://gitlab.kitware.com/cmake/cmake/issues/18188 -if [[ "${PROFILE}" =~ ^toolchain ]]; then +if [[ "${PROFILE}" =~ ^spack ]]; then + eval "$(spack env activate myenv --sh)" + # PyTorch's TorchConfig.cmake is buried in the Python site-packages directory + Torch_DIR="$(dirname "$(find /opt/spack ! -type l -name TorchConfig.cmake | tail -n 1)")" + export Torch_DIR +elif [[ "${PROFILE}" =~ ^toolchain ]]; then # shellcheck disable=SC1091 source "${TOOLCHAIN_DIR}/install/setup" elif [[ "${PROFILE}" =~ ^ubuntu ]] || [[ "${PROFILE}" =~ ^minimal ]]; then @@ -38,7 +43,31 @@ cd build || return 1 # TODO: Reconcile PROFILE/VERSION with CP2K_BUILD_OPTIONS in CMakeLists.txt # -if [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then +if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then + cmake \ + -GNinja \ + -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ + -DCP2K_USE_EVERYTHING=ON \ + -DCP2K_USE_DLAF=OFF \ + -DCP2K_USE_LIBXSMM=OFF \ + -DCP2K_USE_TBLITE=OFF \ + -Werror=dev \ + .. |& tee ./cmake.log + CMAKE_EXIT_CODE=$? + +elif [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "ssmp" ]]; then + cmake \ + -GNinja \ + -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ + -DCP2K_USE_EVERYTHING=ON \ + -DCP2K_USE_MPI=OFF \ + -DCP2K_USE_LIBXSMM=OFF \ + -DCP2K_USE_TBLITE=OFF \ + -Werror=dev \ + .. |& tee ./cmake.log + CMAKE_EXIT_CODE=$? + +elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then cmake \ -GNinja \ -DCMAKE_BUILD_TYPE="Debug" \ @@ -46,7 +75,6 @@ if [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_DLAF=OFF \ -DCP2K_USE_PEXSI=OFF \ - -DCP2K_USE_OPENPMD=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -58,19 +86,20 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "sdbg" ]]; then -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_MPI=OFF \ - -DCP2K_USE_OPENPMD=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then + # TODO Re-enable SIRIUS once performance regression of COSMA is fixed: + # https://github.com/cp2k/cp2k/issues/4663 cmake \ -GNinja \ -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_DLAF=OFF \ -DCP2K_USE_PEXSI=OFF \ - -DCP2K_USE_OPENPMD=OFF \ + -DCP2K_USE_SIRIUS=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -81,7 +110,6 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "ssmp" ]]; then -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_MPI=OFF \ - -DCP2K_USE_OPENPMD=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -90,14 +118,8 @@ elif [[ "${PROFILE}" == "toolchain_intel" ]] && [[ "${VERSION}" == "psmp" ]]; th cmake \ -GNinja \ -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ - -DCP2K_USE_EVERYTHING=ON \ - -DCP2K_USE_LIBTORCH=OFF \ - -DCP2K_USE_OPENPMD=OFF \ - -DCP2K_USE_DEEPMD=OFF \ - -DCP2K_USE_GAUXC=OFF \ - -DCP2K_USE_MIMIC=OFF \ - -DCP2K_USE_PEXSI=OFF \ - -DCP2K_USE_DLAF=OFF \ + -DCP2K_USE_EVERYTHING=OFF \ + -DCP2K_USE_MPI=ON \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -106,14 +128,8 @@ elif [[ "${PROFILE}" == "toolchain_intel" ]] && [[ "${VERSION}" == "ssmp" ]]; th cmake \ -GNinja \ -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ - -DCP2K_USE_EVERYTHING=ON \ + -DCP2K_USE_EVERYTHING=OFF \ -DCP2K_USE_MPI=OFF \ - -DCP2K_USE_LIBTORCH=OFF \ - -DCP2K_USE_DEEPMD=OFF \ - -DCP2K_USE_GAUXC=OFF \ - -DCP2K_USE_MIMIC=OFF \ - -DCP2K_USE_PEXSI=OFF \ - -DCP2K_USE_DLAF=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -128,8 +144,6 @@ elif [[ "${PROFILE}" == "toolchain_arm64" ]] && [[ "${VERSION}" == "psmp" ]]; th -DCP2K_USE_ACE=OFF \ -DCP2K_USE_DEEPMD=OFF \ -DCP2K_USE_LIBTORCH=OFF \ - -DCP2K_USE_GAUXC=OFF \ - -DCP2K_USE_OPENPMD=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -139,6 +153,7 @@ elif [[ "${PROFILE}" == "toolchain_cuda_"* ]] && [[ "${VERSION}" == "psmp" ]]; t cmake \ -GNinja \ -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ + -DDBCSR_DIR="${DBCSR_CUDA_ROOT}/lib/cmake/dbcsr" \ -DSPLA_ROOT="${SPLA_ROOT}-cuda" \ -DCP2K_WITH_GPU="${PROFILE:15}" \ -DCP2K_USE_ACCEL=CUDA \ @@ -151,14 +166,13 @@ elif [[ "${PROFILE}" == "toolchain_cuda_"* ]] && [[ "${VERSION}" == "psmp" ]]; t -DCP2K_USE_PLUMED=OFF \ -DCP2K_USE_LIBSMEAGOL=OFF \ -DCP2K_USE_LIBTORCH=OFF \ + -DCP2K_USE_DFTD4=OFF \ + -DCP2K_USE_TBLITE=OFF \ -DCP2K_USE_GREENX=OFF \ -DCP2K_USE_SPGLIB=OFF \ -DCP2K_USE_VORI=OFF \ -DCP2K_USE_TREXIO=OFF \ -DCP2K_USE_MIMIC=OFF \ - -DCP2K_USE_LIBFCI=OFF \ - -DCP2K_USE_GAUXC=OFF \ - -DCP2K_USE_OPENPMD=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -167,6 +181,7 @@ elif [[ "${PROFILE}" == "toolchain_hip_"* ]] && [[ "${VERSION}" == "psmp" ]]; th cmake \ -GNinja \ -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ + -DDBCSR_DIR="${DBCSR_HIP_ROOT}/lib/cmake/dbcsr" \ -DCP2K_WITH_GPU="${PROFILE:14}" \ -DCP2K_USE_ACCEL=HIP \ -DCP2K_USE_MPI=ON \ @@ -184,9 +199,6 @@ elif [[ "${PROFILE}" == "toolchain_generic" ]] && [[ "${VERSION}" == "psmp" ]]; -DCP2K_USE_DLAF=OFF \ -DCP2K_USE_PEXSI=OFF \ -DCP2K_USE_DEEPMD=OFF \ - -DCP2K_USE_LIBTORCH=OFF \ - -DCP2K_USE_OPENPMD=OFF \ - -DCP2K_USE_GAUXC=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -200,7 +212,6 @@ elif [[ "${PROFILE}" == "toolchain_conventions" ]] && [[ "${VERSION}" == "psmp" -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_DLAF=OFF \ -DCP2K_USE_PEXSI=OFF \ - -DCP2K_USE_OPENPMD=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -213,7 +224,6 @@ elif [[ "${PROFILE}" == "toolchain_coverage" ]] && [[ "${VERSION}" == "psmp" ]]; -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_DLAF=OFF \ -DCP2K_USE_PEXSI=OFF \ - -DCP2K_USE_OPENPMD=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -229,7 +239,6 @@ elif [[ "${PROFILE}" == "toolchain_asan" ]] && [[ "${VERSION}" == "psmp" ]]; the -DCP2K_USE_DLAF=OFF \ -DCP2K_USE_PEXSI=OFF \ -DCP2K_USE_GREENX=OFF \ - -DCP2K_USE_OPENPMD=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -255,17 +264,14 @@ elif [[ "${PROFILE}" == "ubuntu" ]] && [[ "${VERSION}" == "ssmp" ]]; then -DCP2K_USE_SPGLIB=OFF \ -DCP2K_USE_VORI=OFF \ -DCP2K_USE_TREXIO=OFF \ - -DCP2K_USE_LIBFCI=OFF \ - -DCP2K_USE_GAUXC=OFF \ - -DCP2K_USE_OPENPMD=OFF \ + -DCP2K_USE_LIBXSMM=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? -elif [[ "${PROFILE}" == "minimal" ]] && [[ "${VERSION}" == "sdbg" ]]; then +elif [[ "${PROFILE}" == "minimal" ]] && [[ "${VERSION}" == "ssmp" ]]; then cmake \ -GNinja \ - -DCMAKE_BUILD_TYPE="Debug" \ -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ -Werror=dev \ .. |& tee ./cmake.log diff --git a/cmake/cp2kConfig.cmake.in b/cmake/cp2kConfig.cmake.in index e6ded96722..3312c3a24e 100644 --- a/cmake/cp2kConfig.cmake.in +++ b/cmake/cp2kConfig.cmake.in @@ -5,10 +5,7 @@ #! SPDX-License-Identifier: GPL-2.0-or-later ! #!-------------------------------------------------------------------------------------------------! -if(CMAKE_VERSION VERSION_LESS "3.24") - message(FATAL_ERROR "CP2K requires CMake 3.24 or newer.") -endif() - +cmake_minimum_required(VERSION 3.22) include(CMakeFindDependencyMacro) if(NOT TARGET cp2k::cp2k) @@ -17,11 +14,10 @@ if(NOT TARGET cp2k::cp2k) # Store CXX compiler id used in MKL package set(CP2K_CXX_COMPILER_ID @CMAKE_CXX_COMPILER_ID@) - if(NOT CMAKE_CXX_COMPILER_ID) + if(NOT ${CMAKE_CXX_COMPILER_ID}) set(CMAKE_CXX_COMPILER_ID ${CP2K_CXX_COMPILER_ID}) endif() - # Define LAPACK and BLAS TARGETS set(CP2K_BLAS_VENDOR @CP2K_BLAS_VENDOR@) set(CP2K_SCALAPACK_VENDOR @CP2K_SCALAPACK_VENDOR@) set(CP2K_BLAS_LINK_LIBRARIES @CP2K_BLAS_LINK_LIBRARIES@) @@ -30,9 +26,9 @@ if(NOT TARGET cp2k::cp2k) set(CP2K_CONFIG_PACKAGE ON) find_dependency(Lapack REQUIRED) - set(CP2K_USE_MPI @CP2K_USE_MPI@) - if(CP2K_USE_MPI) - find_dependency(MPI REQUIRED) + # Define LAPACK and BLAS TARGETS + + if(@CP2K_USE_MPI@) find_dependency(SCALAPACK REQUIRED) endif() unset(CP2K_CONFIG_PACKAGE) @@ -41,172 +37,97 @@ if(NOT TARGET cp2k::cp2k) find_dependency(DBCSR 2.8 REQUIRED) - set(CP2K_USE_LIBXS @CP2K_USE_LIBXS@) - set(CP2K_USE_LIBXSMM @CP2K_USE_LIBXSMM@) - if(CP2K_USE_LIBXS) - find_dependency(libxs REQUIRED) - if(CP2K_USE_LIBXSMM) - find_dependency(libxsmm REQUIRED) - endif() + if(@CP2K_USE_LIBXSMM@) + find_dependency(LibXSMM REQUIRED) endif() - set(CP2K_USE_OPENCL @CP2K_USE_OPENCL@) - if(CP2K_USE_OPENCL) - find_dependency(OpenCL REQUIRED) - find_dependency(libxstream REQUIRED) - endif() - - set(CP2K_USE_HIP @CP2K_USE_HIP@) - if(CP2K_USE_HIP) + if(@CP2K_USE_HIP@) # Find HIP find_dependency(hipfft REQUIRED IMPORTED CONFIG) find_dependency(hipblas REQUIRED IMPORTED CONFIG) endif() - set(CP2K_USE_CUDA @CP2K_USE_CUDA@) - if(CP2K_USE_CUDA) + if(@CP2K_USE_CUDA@) find_dependency(CUDAToolkit REQUIRED) endif() - set(CP2K_USE_ELPA @CP2K_USE_ELPA@) - if(CP2K_USE_ELPA) + if(@CP2K_USE_ELPA@) find_dependency(Elpa REQUIRED) endif() - set(CP2K_USE_DLAF @CP2K_USE_DLAF@) - if(CP2K_USE_DLAF) - find_dependency(DLAFFortran 0.4.0 REQUIRED) + if(@CP2K_USE_DLAF@) + find_dependency(DLAF REQUIRED) endif() - set(CP2K_USE_LIBXC @CP2K_USE_LIBXC@) - if(CP2K_USE_LIBXC) - find_dependency(Libxc 7 REQUIRED CONFIG) + if(@CP2K_USE_LIBXC@) + find_dependency(LibXC 7 REQUIRED CONFIG) endif() - set(CP2K_USE_GAUXC @CP2K_USE_GAUXC@) - if(CP2K_USE_GAUXC) - find_dependency(gauxc REQUIRED CONFIG) - endif() - - set(CP2K_USE_COSMA @CP2K_USE_COSMA@) - if(CP2K_USE_COSMA) + if(@CP2K_USE_COSMA@) find_dependency(cosma REQUIRED) - if(NOT TARGET cp2k::cosma) - add_library(cp2k::cosma INTERFACE IMPORTED) - target_link_libraries(cp2k::cosma INTERFACE cosma::cosma_prefixed_pxgemm - cosma::cosma) - endif() endif() - set(CP2K_USE_FFTW3 @CP2K_USE_FFTW3@) - if(CP2K_USE_FFTW3) + if(@CP2K_USE_MPI@) + find_dependency(MPI REQUIRED) + endif() + + if(@CP2K_USE_FFTW3@) find_dependency(Fftw REQUIRED) endif() - set(CP2K_USE_LIBINT2 @CP2K_USE_LIBINT2@) - if(CP2K_USE_LIBINT2) + if(@CP2K_USE_LIBINT2@) find_dependency(Libint2 REQUIRED) endif() - set(CP2K_USE_LIBFCI @CP2K_USE_LIBFCI@) - if(CP2K_USE_LIBFCI) - find_dependency(libfci REQUIRED) + if(@CP2K_USE_SPGLIB@) + find_dependency(LibSPG REQUIRED) endif() - set(CP2K_USE_SPGLIB @CP2K_USE_SPGLIB@) - if(CP2K_USE_SPGLIB) - find_dependency(Spglib REQUIRED CONFIG) + if(@CP2K_USE_SPLA@) + find_dependency(SPLA REQUIRED) endif() - set(CP2K_USE_SPLA @CP2K_USE_SPLA@) - if(CP2K_USE_SPLA) - find_dependency(SPLA REQUIRED CONFIG) + if(@CP2K_USE_SIRIUS@) + find_dependency(sirius REQUIRED) endif() - set(CP2K_USE_SIRIUS @CP2K_USE_SIRIUS@) - if(CP2K_USE_SIRIUS) - find_dependency(sirius 7.7.0 REQUIRED) - endif() - - set(CP2K_USE_PLUMED @CP2K_USE_PLUMED@) - if(CP2K_USE_PLUMED) + if(@CP2K_USE_PLUMED@) find_dependency(Plumed REQUIRED) endif() - set(CP2K_USE_LIBTORCH @CP2K_USE_LIBTORCH@) - if(CP2K_USE_LIBTORCH) + if(@CP2K_USE_LIBTORCH@) find_dependency(Torch REQUIRED) endif() - set(CP2K_USE_HDF5 @CP2K_USE_HDF5@) - if(CP2K_USE_HDF5) + if(@CP2K_USE_HDF5@) find_dependency(HDF5 REQUIRED COMPONENTS C Fortran) endif() - set(CP2K_USE_DFTD4 @CP2K_USE_DFTD4@) - if(CP2K_USE_DFTD4) + if(@CP2K_USE_DFTD4@) find_dependency(dftd4 REQUIRED) endif() - set(CP2K_USE_DEEPMD @CP2K_USE_DEEPMD@) - if(CP2K_USE_DEEPMD) - find_dependency(DeePMD REQUIRED CONFIG) + if(@CP2K_USE_DEEPMD@) + find_dependency(DeepMD REQUIRED) endif() - set(CP2K_USE_PEXSI @CP2K_USE_PEXSI@) - if(CP2K_USE_PEXSI) - find_dependency(PEXSI REQUIRED CONFIG) + if(@CP2K_USE_PEXSI@) + find_dependency(PEXSI REQUIRED) endif() - set(CP2K_USE_ACE @CP2K_USE_ACE@) - if(CP2K_USE_ACE) - find_dependency(pace REQUIRED) + if(@CP2K_USE_ACE@) + find_dependency(ACE REQUIRED) endif() - set(CP2K_USE_LIBSMEAGOL @CP2K_USE_LIBSMEAGOL@) - if(CP2K_USE_LIBSMEAGOL) + if(@CP2K_USE_LIBSMEAGOL@) find_dependency(libsmeagol REQUIRED) endif() - set(CP2K_USE_MIMIC @CP2K_USE_MIMIC@) - if(CP2K_USE_MIMIC) - find_dependency(MiMiC REQUIRED) - endif() - - set(CP2K_USE_OPENPMD @CP2K_USE_OPENPMD@) - if(CP2K_USE_OPENPMD) - find_dependency(openPMD 0.16.1 REQUIRED) - endif() - - set(CP2K_USE_VORI @CP2K_USE_VORI@) - if(CP2K_USE_VORI) + if(@CP2K_USE_VORI@) find_dependency(LibVORI REQUIRED) endif() - set(CP2K_USE_GREENX @CP2K_USE_GREENX@) - if(CP2K_USE_GREENX) - find_dependency(greenX REQUIRED CONFIG) - if(NOT TARGET cp2k::greenx) - add_library(cp2k::greenx INTERFACE IMPORTED) - target_link_libraries(cp2k::greenx INTERFACE greenX::GXCommon - greenX::LibGXAC - greenX::LibGXMiniMax) - endif() - endif() - - set(CP2K_USE_TBLITE @CP2K_USE_TBLITE@) - if(CP2K_USE_TBLITE) - find_dependency(tblite REQUIRED) - if(NOT TARGET cp2k::tblite) - add_library(cp2k::tblite INTERFACE IMPORTED) - target_link_libraries( - cp2k::tblite INTERFACE tblite::tblite mctc-lib::mctc-lib dftd4::dftd4 - toml-f::toml-f s-dftd3::s-dftd3) - endif() - endif() - - set(CP2K_USE_TREXIO @CP2K_USE_TREXIO@) - if(CP2K_USE_TREXIO) - find_dependency(TrexIO REQUIRED) + if(@CP2K_USE_GREENX@) + find_dependency(greenX REQUIRED) endif() include("${CMAKE_CURRENT_LIST_DIR}/cp2kTargets.cmake") diff --git a/cmake/fypp-sources.cmake b/cmake/fypp-sources.cmake index f3f476feee..fa351c3e59 100644 --- a/cmake/fypp-sources.cmake +++ b/cmake/fypp-sources.cmake @@ -20,10 +20,25 @@ else() message(STATUS "FYPP preprocessor found.") endif() -# https://gitlab.kitware.com/cmake/cmake/issues/18188 -if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") AND (CMAKE_VERSION - VERSION_GREATER_EQUAL 3.16)) +if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") + AND (CMAKE_GENERATOR STREQUAL "Ninja") + AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16)) set(fypp_flags --line-numbering --line-marker-format=gfortran5) +elseif(CMAKE_BUILD_TYPE MATCHES COVERAGE) + message( + WARNING + "Coverage build requested but your environment does not support Line Control directives in Fypp" + ) + message( + WARNING + "You need CMake 3.16+, Ninja (CMake-patched) and gfortran 5+ for this to work!" + ) + # otherwise the referenced lines in the Coverage report point to either the + # original (unexpanded files) or to the Fypped sources which may then not be + # picked up by the postprocessing tools. CMake 3.16+ and Ninja are needed + # since older CMake (or CMake with make) are unable to parse Line Control + # directives within line-continued USE stmts, see + # https://gitlab.kitware.com/cmake/cmake/issues/18188 endif() function(ADD_FYPP_SOURCES OUTVAR) diff --git a/cmake/modules/FindACE.cmake b/cmake/modules/FindACE.cmake new file mode 100644 index 0000000000..e21bc01ba6 --- /dev/null +++ b/cmake/modules/FindACE.cmake @@ -0,0 +1,37 @@ +#!-------------------------------------------------------------------------------------------------! +#! CP2K: A general program to perform molecular dynamics simulations ! +#! Copyright 2000-2026 CP2K developers group ! +#! ! +#! SPDX-License-Identifier: GPL-2.0-or-later ! +#!-------------------------------------------------------------------------------------------------! + +include(FindPackageHandleStandardArgs) +include(cp2k_utils) + +cp2k_set_default_paths(ACE "ace") + +cp2k_include_dirs( + ACE "ace/ace_couplings.h;ace-evaluator/ace_types.h;yaml-cpp/yaml.h") +cp2k_find_libraries(ACE "pace") +cp2k_find_libraries(ACE_YAML "yaml-cpp-pace") +cp2k_find_libraries(ACE_CNPY "cnpy") + +find_package_handle_standard_args( + ACE DEFAULT_MSG CP2K_ACE_LINK_LIBRARIES CP2K_ACE_CNPY_LINK_LIBRARIES + CP2K_ACE_INCLUDE_DIRS CP2K_ACE_YAML_LINK_LIBRARIES) + +if(CP2K_ACE_FOUND) + if(NOT TARGET cp2k::ACE) + add_library(cp2k::ACE INTERFACE IMPORTED) + endif() + set_target_properties( + cp2k::ACE + PROPERTIES + INTERFACE_INCLUDE_DIRECTORIES "${CP2K_ACE_INCLUDE_DIRS}" + INTERFACE_LINK_LIBRARIES + "${CP2K_ACE_LINK_LIBRARIES};${CP2K_ACE_YAML_LINK_LIBRARIES};${CP2K_ACE_CNPY_LINK_LIBRARIES}" + ) +endif() + +mark_as_advanced(CP2K_ACE_FOUND CP2K_ACE_INCLUDE_DIRS CP2K_ACE_LINK_LIBRARIES + CP2K_ACE_YAML_LINK_LIBRARIES CP2K_ACE_CNPY_LINK_LIBRARIES) diff --git a/cmake/modules/FindArmpl.cmake b/cmake/modules/FindArmpl.cmake index b01d7a54a5..760826595d 100644 --- a/cmake/modules/FindArmpl.cmake +++ b/cmake/modules/FindArmpl.cmake @@ -53,7 +53,7 @@ find_package_handle_standard_args( CP2K_ARMPL_ILP64_MP_LINK_LIBRARIES) # add target to link against -if(NOT TARGET cp2k::BLAS::Armpl::armpl) +if(NOT TARGET Armpl::armpl) add_library(cp2k::BLAS::Armpl::armpl INTERFACE IMPORTED) # now define an alias to the target library add_library(cp2k::BLAS::Armpl::blas ALIAS cp2k::BLAS::Armpl::armpl) diff --git a/cmake/modules/FindAtlas.cmake b/cmake/modules/FindAtlas.cmake index 56fb210e64..e97fc912e8 100644 --- a/cmake/modules/FindAtlas.cmake +++ b/cmake/modules/FindAtlas.cmake @@ -15,13 +15,13 @@ include(cp2k_utils) cp2k_set_default_paths(ATLAS "Atlas") cp2k_find_libraries(ATLAS "atlas") -cp2k_include_dirs(ATLAS "cblas.h atlas/cblas.h") +cp2k_include_dirs(FFTW3 "cblas.h atlas/cblas.h") # check if found find_package_handle_standard_args(Atlas REQUIRED_VARS CP2K_ATLAS_INCLUDE_DIRS CP2K_ATLAS_LINK_LIBRARIES) # add target to link against -if(CP2K_ATLAS_FOUND) +if(CP2K_ATLAS_FOUND AND NOT TARGET CP2K_ATLAS::atlas) if(NOT TARGET cp2k::BLAS::ATLAS::atlas) add_library(cp2k::BLAS::ATLAS::atlas INTERFACE IMPORTED) endif() diff --git a/cmake/modules/FindBlas.cmake b/cmake/modules/FindBlas.cmake index e68863ca96..8c1203aeaa 100644 --- a/cmake/modules/FindBlas.cmake +++ b/cmake/modules/FindBlas.cmake @@ -37,16 +37,8 @@ if(NOT CP2K_CONFIG_PACKAGE) # cmake-format: sortable "sequential" "thread" "gnu-thread" "intel-thread" "tbb-thread" "openmp") - if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU" OR CMAKE_C_COMPILER_ID STREQUAL - "GNU") - set(_cp2k_blas_threading_default "gnu-thread") - elseif(CMAKE_Fortran_COMPILER_ID MATCHES "Intel|IntelLLVM") - set(_cp2k_blas_threading_default "intel-thread") - else() - set(_cp2k_blas_threading_default "openmp") - endif() set(CP2K_BLAS_THREADING - "${_cp2k_blas_threading_default}" + "sequential" CACHE STRING "threaded blas library") set_property(CACHE CP2K_BLAS_THREADING PROPERTY STRINGS ${CP2K_BLAS_THREAD_LIST}) @@ -132,8 +124,7 @@ list(FILTER CP2K_BLAS_LINK_LIBRARIES EXCLUDE REGEX "^$") # might require this information though find_package_handle_standard_args( - ${CMAKE_FIND_PACKAGE_NAME} REQUIRED_VARS CP2K_BLAS_LINK_LIBRARIES - CP2K_BLAS_VENDOR CP2K_BLAS_FOUND) + Blas REQUIRED_VARS CP2K_BLAS_LINK_LIBRARIES CP2K_BLAS_VENDOR CP2K_BLAS_FOUND) if(NOT TARGET cp2k::BLAS::blas) add_library(cp2k::BLAS::blas INTERFACE IMPORTED) @@ -142,17 +133,6 @@ endif() set_target_properties(cp2k::BLAS::blas PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_BLAS_LINK_LIBRARIES}") -# Compatibility: many external packages expect BLAS::BLAS -if(NOT TARGET BLAS::BLAS) - add_library(BLAS::BLAS INTERFACE IMPORTED) - set_property(TARGET BLAS::BLAS PROPERTY INTERFACE_LINK_LIBRARIES - "${CP2K_BLAS_LINK_LIBRARIES}") - if(CP2K_BLAS_INCLUDE_DIRS) - set_property(TARGET BLAS::BLAS PROPERTY INTERFACE_INCLUDE_DIRECTORIES - "${CP2K_BLAS_INCLUDE_DIRS}") - endif() -endif() - if(CP2K_BLAS_INCLUDE_DIRS) set_target_properties( cp2k::BLAS::blas PROPERTIES INTERFACE_INCLUDE_DIRECTORIES diff --git a/cmake/modules/FindBlis.cmake b/cmake/modules/FindBlis.cmake index 817b7d491e..8228aaa733 100644 --- a/cmake/modules/FindBlis.cmake +++ b/cmake/modules/FindBlis.cmake @@ -16,7 +16,7 @@ include(cp2k_utils) cp2k_set_default_paths(BLIS "BLIS") if(DEFINED AOCL_ROOT) - list(APPEND CP2K_BLIS_ROOT "${AOCL_ROOT}" "$ENV{AOCL_ROOT}") + list(CP2K_BLIS_ROOT "${AOCL_ROOT}" "$ENV{AOCL_ROOT}") endif() # one day blis will have a pkg-config file @@ -46,7 +46,7 @@ endif() if(CP2K_BLIS_FOUND) if(NOT TARGET cp2k::BLAS::Blis::blis) add_library(cp2k::BLAS::Blis::blis INTERFACE IMPORTED) - add_library(cp2k::BLAS::Blis::blas ALIAS cp2k::BLAS::Blis::blis) + add_library(cp2k::BLAS::Blis::blas alias cp2k::BLAS::Blis::blis) endif() set_property(TARGET cp2k::BLAS::Blis::blis diff --git a/cmake/modules/FindCal.cmake b/cmake/modules/FindCal.cmake index 059bbb9f4e..cd0bb32fec 100644 --- a/cmake/modules/FindCal.cmake +++ b/cmake/modules/FindCal.cmake @@ -20,16 +20,14 @@ cp2k_include_dirs(CAL "cal.h") find_package_handle_standard_args(Cal DEFAULT_MSG CP2K_CAL_LINK_LIBRARIES CP2K_CAL_INCLUDE_DIRS) -if(NOT CP2K_CAL_FOUND) - message(FATAL_ERROR "Cal required by CuSolverMP") -endif() - -if(NOT TARGET cp2k::CAL::cal) +if(CP2K_CAL_FOUND AND NOT TARGET cp2k::CAL::cal) add_library(cp2k::CAL::cal INTERFACE IMPORTED) set_target_properties(cp2k::CAL::cal PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_CAL_LINK_LIBRARIES}") set_target_properties(cp2k::CAL::cal PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_CAL_INCLUDE_DIRS}") +else() + message(FATAL_ERROR "Cal required by CuSolverMP") endif() mark_as_advanced(CP2K_CAL_LINK_LIBRARIES) diff --git a/cmake/modules/FindCuSolverMP.cmake b/cmake/modules/FindCuSolverMP.cmake index 4090c34311..3ea733fc5e 100644 --- a/cmake/modules/FindCuSolverMP.cmake +++ b/cmake/modules/FindCuSolverMP.cmake @@ -13,67 +13,29 @@ include(FindPackageHandleStandardArgs) include(cp2k_utils) find_package(ucc REQUIRED) +find_package(Cal REQUIRED) -# First, find CuSolverMP library and headers cp2k_set_default_paths(CUSOLVER_MP "CUSOLVER_MP") + cp2k_find_libraries(CUSOLVER_MP "cusolverMp") cp2k_include_dirs(CUSOLVER_MP "cusolverMp.h") -# CuSolverMP 0.7+ uses NCCL for communication, older versions use Cal. We need -# to detect the version to require the correct communication library. -if(CP2K_CUSOLVER_MP_INCLUDE_DIRS) - file(STRINGS "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}/cusolverMp.h" _ver_major_line - REGEX "^#define CUSOLVERMP_VER_MAJOR") - file(STRINGS "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}/cusolverMp.h" _ver_minor_line - REGEX "^#define CUSOLVERMP_VER_MINOR") - - string(REGEX MATCH "[0-9]+" _ver_major "${_ver_major_line}") - string(REGEX MATCH "[0-9]+" _ver_minor "${_ver_minor_line}") - - if(_ver_major STREQUAL "" OR _ver_minor STREQUAL "") - message(FATAL_ERROR "Could not determine CuSolverMP version from header") - endif() - - message(STATUS "Found CuSolverMP version: ${_ver_major}.${_ver_minor}") - - # CuSolverMP 0.7+ uses NCCL, older versions use Cal - if(_ver_major GREATER 0 OR _ver_minor GREATER_EQUAL 7) - find_package(Nccl REQUIRED) - set(CP2K_CUSOLVERMP_USE_NCCL - ON - CACHE BOOL "CuSolverMP uses NCCL for communication") - else() - find_package(Cal REQUIRED) - set(CP2K_CUSOLVERMP_USE_NCCL - OFF - CACHE BOOL "CuSolverMP uses Cal for communication") - endif() -endif() - find_package_handle_standard_args( CuSolverMP DEFAULT_MSG CP2K_CUSOLVER_MP_LINK_LIBRARIES CP2K_CUSOLVER_MP_INCLUDE_DIRS) -if(NOT CP2K_CUSOLVER_MP_FOUND) - message(FATAL_ERROR "CuSolverMP requested, but not found") -endif() - -if(NOT TARGET cp2k::CUSOLVER_MP::cusolver_mp) +if(CP2K_CUSOLVER_MP_FOUND AND NOT TARGET cp2k::CUSOLVER_MP::cusolver_mp) add_library(cp2k::CUSOLVER_MP::cusolver_mp INTERFACE IMPORTED) - - if(CP2K_CUSOLVERMP_USE_NCCL) - set(_comm_lib "cp2k::NCCL::nccl") - else() - set(_comm_lib "cp2k::CAL::cal") - endif() - set_target_properties( cp2k::CUSOLVER_MP::cusolver_mp - PROPERTIES INTERFACE_LINK_LIBRARIES - "${CP2K_CUSOLVER_MP_LINK_LIBRARIES};${_comm_lib};cp2k::UCC::ucc") + PROPERTIES + INTERFACE_LINK_LIBRARIES + "${CP2K_CUSOLVER_MP_LINK_LIBRARIES};cp2k::CAL::cal;cp2k::UCC::ucc") set_target_properties( cp2k::CUSOLVER_MP::cusolver_mp PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}") +else() + message(FATAL_ERROR "CuSolverMP requested, but not found") endif() mark_as_advanced(CP2K_CUSOLVER_MP_LINK_LIBRARIES) diff --git a/cmake/modules/FindFftw.cmake b/cmake/modules/FindFftw.cmake index 36d99a0c9e..e8c6911614 100644 --- a/cmake/modules/FindFftw.cmake +++ b/cmake/modules/FindFftw.cmake @@ -91,7 +91,7 @@ foreach(lib_name "fftw3" "fftw3l" "fftw3q" "fftw3f") endif() endforeach() -set(CP2K_FFTW3_FOUND ${Fftw_FOUND}) +set(CP2K_FFTW3_FOUND ON) mark_as_advanced( CP2K_FFTW3_FOUND CP2K_FFTW3_ROOT diff --git a/cmake/modules/FindFlexiBLAS.cmake b/cmake/modules/FindFlexiBLAS.cmake index 0d3b4fc6ff..b9f84b4be0 100644 --- a/cmake/modules/FindFlexiBLAS.cmake +++ b/cmake/modules/FindFlexiBLAS.cmake @@ -35,6 +35,10 @@ find_package_handle_standard_args( FlexiBLAS DEFAULT_MSG CP2K_FLEXIBLAS_INCLUDE_DIRS CP2K_FLEXIBLAS_LINK_LIBRARIES) +if(NOT CP2K_FLEXIBLAS_FOUND) + set(CP2K_BLAS_VENDOR "FlexiBLAS") +endif() + if(CP2K_FLEXIBLAS_FOUND) if(NOT TARGET cp2k::BLAS::FlexiBLAS::flexiblas) add_library(cp2k::BLAS::FlexiBLAS::flexiblas INTERFACE IMPORTED) diff --git a/cmake/modules/FindLapack.cmake b/cmake/modules/FindLapack.cmake index f581b2109c..476149792a 100644 --- a/cmake/modules/FindLapack.cmake +++ b/cmake/modules/FindLapack.cmake @@ -42,25 +42,20 @@ if(NOT CP2K_CONFIG_PACKAGE) CP2K_LAPACK_LINK_LIBRARIES NAMES "lapack" "lapack64" PATH_SUFFIXES "openblas" "openblas64" "openblas-pthread" - "openblas-openmp" "lib" "lib64") + "openblas-openmp" "lib" "lib64" + NO_DEFAULT_PATH) endif() endif() endif() endif() - # check if found -find_package_handle_standard_args(${CMAKE_FIND_PACKAGE_NAME} +find_package_handle_standard_args(Lapack REQUIRED_VARS CP2K_LAPACK_LINK_LIBRARIES) if(NOT TARGET cp2k::LAPACK::lapack) add_library(cp2k::LAPACK::lapack INTERFACE IMPORTED) add_library(cp2k::LAPACK::LAPACK ALIAS cp2k::LAPACK::lapack) endif() -# Compatibility: some external packages (e.g. tblite/multicharge) expect -# LAPACK::LAPACK -if(NOT TARGET LAPACK::LAPACK) - add_library(LAPACK::LAPACK ALIAS cp2k::LAPACK::lapack) -endif() set_property(TARGET cp2k::LAPACK::lapack PROPERTY INTERFACE_LINK_LIBRARIES ${CP2K_LAPACK_LINK_LIBRARIES}) diff --git a/cmake/modules/FindLibFCI.cmake b/cmake/modules/FindLibFCI.cmake deleted file mode 100644 index 59ec5fa815..0000000000 --- a/cmake/modules/FindLibFCI.cmake +++ /dev/null @@ -1,37 +0,0 @@ -#!-------------------------------------------------------------------------------------------------! -#! CP2K: A general program to perform molecular dynamics simulations ! -#! Copyright 2000-2026 CP2K developers group ! -#! ! -#! SPDX-License-Identifier: GPL-2.0-or-later ! -#!-------------------------------------------------------------------------------------------------! - -include(FindPackageHandleStandardArgs) -include(cp2k_utils) - -cp2k_set_default_paths(LIBFCI "LibFCI") -cp2k_find_libraries(LIBFCI "fci") - -if(CP2K_LIBFCI_INCLUDE_DIRS) - find_package_handle_standard_args( - LibFCI DEFAULT_MSG CP2K_LIBFCI_LINK_LIBRARIES CP2K_LIBFCI_INCLUDE_DIRS) -else() - find_package_handle_standard_args(LibFCI DEFAULT_MSG - CP2K_LIBFCI_LINK_LIBRARIES) -endif() - -if(LibFCI_FOUND) - if(NOT TARGET libfci::fci) - add_library(libfci::fci INTERFACE IMPORTED) - set_target_properties( - libfci::fci PROPERTIES INTERFACE_LINK_LIBRARIES - "${CP2K_LIBFCI_LINK_LIBRARIES}") - if(CP2K_LIBFCI_INCLUDE_DIRS) - set_target_properties( - libfci::fci PROPERTIES INTERFACE_INCLUDE_DIRECTORIES - "${CP2K_LIBFCI_INCLUDE_DIRS}") - endif() - endif() -endif() - -mark_as_advanced(CP2K_LIBFCI_ROOT CP2K_LIBFCI_INCLUDE_DIRS - CP2K_LIBFCI_LINK_LIBRARIES CP2K_LIBFCI_LIBRARIES) diff --git a/cmake/modules/FindLibGint.cmake b/cmake/modules/FindLibGint.cmake deleted file mode 100644 index 9170990afa..0000000000 --- a/cmake/modules/FindLibGint.cmake +++ /dev/null @@ -1,39 +0,0 @@ -#!-------------------------------------------------------------------------------------------------! -#! CP2K: A general program to perform molecular dynamics simulations ! -#! Copyright 2000-2026 CP2K developers group ! -#! ! -#! SPDX-License-Identifier: GPL-2.0-or-later ! -#!-------------------------------------------------------------------------------------------------! - -# Copyright (c) 2025- ETH Zurich -# -# author: Marcello Puligheddu, Sergey Chulkov - -include(FindPackageHandleStandardArgs) -include(cp2k_utils) - -cp2k_find_libraries(LIBGINT "cp2kGint") -cp2k_include_dirs(LIBGINT "libgint.mod") - -if(CP2K_LIBGINT_INCLUDE_DIRS) - find_package_handle_standard_args( - LibGint DEFAULT_MSG CP2K_LIBGINT_LINK_LIBRARIES CP2K_LIBGINT_INCLUDE_DIRS) -else() - find_package_handle_standard_args(LibGint DEFAULT_MSG - CP2K_LIBGINT_LINK_LIBRARIES) -endif() - -if(NOT TARGET cp2k::LibGint::libGint) - add_library(cp2k::LibGint::libGint INTERFACE IMPORTED) - set_target_properties( - cp2k::LibGint::libGint PROPERTIES INTERFACE_LINK_LIBRARIES - "${CP2K_LIBGINT_LINK_LIBRARIES}") - if(CP2K_LIBGINT_INCLUDE_DIRS) - set_target_properties( - cp2k::LibGint::libGint PROPERTIES INTERFACE_INCLUDE_DIRECTORIES - "${CP2K_LIBGINT_INCLUDE_DIRS}") - endif() -endif() - -mark_as_advanced(CP2K_LIBGINT_ROOT CP2K_LIBGINT_INCLUDE_DIRS - CP2K_LIBGINT_LINK_LIBRARIES CP2K_LIBGINT_LIBRARIES) diff --git a/cmake/modules/FindLibVORI.cmake b/cmake/modules/FindLibVORI.cmake index 5ced61e2ed..d18fedd6be 100644 --- a/cmake/modules/FindLibVORI.cmake +++ b/cmake/modules/FindLibVORI.cmake @@ -23,17 +23,15 @@ else() CP2K_LIBVORI_LINK_LIBRARIES) endif() -if(CP2K_LIBVORI_FOUND) - if(NOT TARGET cp2k::VORI::vori) - add_library(cp2k::VORI::vori INTERFACE IMPORTED) +if(NOT TARGET cp2k::VORI::vori) + add_library(cp2k::VORI::vori INTERFACE IMPORTED) + set_target_properties( + cp2k::VORI::vori PROPERTIES INTERFACE_LINK_LIBRARIES + "${CP2K_LIBVORI_LINK_LIBRARIES}") + if(CP2K_LIBVORI_INCLUDE_DIRS) set_target_properties( - cp2k::VORI::vori PROPERTIES INTERFACE_LINK_LIBRARIES - "${CP2K_LIBVORI_LINK_LIBRARIES}") - if(CP2K_LIBVORI_INCLUDE_DIRS) - set_target_properties( - cp2k::VORI::vori PROPERTIES INTERFACE_INCLUDE_DIRECTORIES - "${CP2K_LIBVORI_INCLUDE_DIRS}") - endif() + cp2k::VORI::vori PROPERTIES INTERFACE_INCLUDE_DIRECTORIES + "${CP2K_LIBVORI_INCLUDE_DIRS}") endif() endif() diff --git a/cmake/modules/FindLibXSMM.cmake b/cmake/modules/FindLibXSMM.cmake new file mode 100644 index 0000000000..2a797c6210 --- /dev/null +++ b/cmake/modules/FindLibXSMM.cmake @@ -0,0 +1,107 @@ +#!-------------------------------------------------------------------------------------------------! +#! CP2K: A general program to perform molecular dynamics simulations ! +#! Copyright 2000-2026 CP2K developers group ! +#! ! +#! SPDX-License-Identifier: GPL-2.0-or-later ! +#!-------------------------------------------------------------------------------------------------! + +include(FindPackageHandleStandardArgs) +include(cp2k_utils) +find_package(PkgConfig REQUIRED) + +cp2k_set_default_paths(LIBXSMM "LibXSMM") +set(CP2K_LIBXSMMEXT_ROOT "${CP2K_LIBXSMM_PREFIX}") +set(CP2K_LIBXSMMF_ROOT "${CP2K_LIBXSMM_PREFIX}") +set(CP2K_LIBXSMMNOBLAS_ROOT "${CP2K_LIBXSMM_PREFIX}") + +if(PKG_CONFIG_FOUND) + if(BUILD_SHARED_LIBS) + foreach(__lib libxsmm libxsmmf libxsmmext libxsmmnoblas) + string(TOUPPER "${__lib}" __lib_search_up) + pkg_check_modules(CP2K_${__lib_search_up} IMPORTED_TARGET GLOBAL + ${__lib}-shared) + # need to do it twice because of dbcsr build option + pkg_check_modules(${__lib_search_up} QUIET IMPORTED_TARGET GLOBAL + ${__lib}-shared) + endforeach() + else() + foreach(__lib libxsmm libxsmmf libxsmmext libxsmmnoblas) + string(TOUPPER "${__lib}" __lib_search_up) + pkg_check_modules(CP2K_${__lib_search_up} IMPORTED_TARGET GLOBAL + ${__lib}-static) + # need to do it twice because of dbcsr build option + pkg_check_modules(${__lib_search_up} QUIET IMPORTED_TARGET GLOBAL + ${__lib}-static) + endforeach() + endif() + if(NOT CP2K_LIBXSMM_FOUND) + foreach(__lib libxsmm libxsmmf libxsmmext libxsmmnoblas) + string(TOUPPER "${__lib}" __lib_search_up) + pkg_check_modules(CP2K_${__lib_search_up} IMPORTED_TARGET GLOBAL ${__lib}) + # need to do it twice because of dbcsr build option + pkg_check_modules(${__lib_search_up} QUIET IMPORTED_TARGET GLOBAL + ${__lib}) + endforeach() + endif() +endif() + +if(NOT CP2K_LIBXSMM_FOUND) + # Reset after pkg_check_modules side effects + foreach(__lib xsmm xsmmf xsmmext xsmmnoblas) + string(TOUPPER "LIB${__lib}" __lib_search_up) + if(NOT CP2K_${__lib_search_up}_FOUND) + cp2k_find_libraries(${__lib_search_up} ${__lib}) + endif() + endforeach() +endif() + +if(NOT CP2K_LIBXSMM_INCLUDE_DIRS) + cp2k_include_dirs(LIBXSMM "libxsmm.h;include/libxsmm.h") +endif() + +if(CP2K_LIBXSMM_INCLUDE_DIRS) + find_package_handle_standard_args( + LibXSMM + DEFAULT_MSG + CP2K_LIBXSMM_INCLUDE_DIRS + CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES + CP2K_LIBXSMMEXT_LINK_LIBRARIES + CP2K_LIBXSMMF_LINK_LIBRARIES + CP2K_LIBXSMM_LINK_LIBRARIES) +else() + find_package_handle_standard_args( + LibXSMM DEFAULT_MSG CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES + CP2K_LIBXSMMEXT_LINK_LIBRARIES CP2K_LIBXSMMF_LINK_LIBRARIES + CP2K_LIBXSMM_LINK_LIBRARIES) +endif() + +if(NOT TARGET cp2k::LibXSMM) + add_library(cp2k::LibXSMM INTERFACE IMPORTED) + foreach(__lib libxsmmf libxsmmext libxsmm libxsmmnoblas) + string(TOUPPER "CP2K_${__lib}" __lib_search_up) + + if(${__lib_search_up}_FOUND AND NOT TARGET cp2k::LibXSMM::${__lib}) + add_library(cp2k::LibXSMM::${__lib} INTERFACE IMPORTED) + target_link_directories(cp2k::LibXSMM::${__lib} INTERFACE + ${${__lib_search_up}_LIBRARY_DIRS}) + set_target_properties( + cp2k::LibXSMM::${__lib} + PROPERTIES INTERFACE_LINK_LIBRARIES + "${${__lib_search_up}_LINK_LIBRARIES}") + + if(CP2K_LIBXSMM_INCLUDE_DIRS) + set_target_properties( + cp2k::LibXSMM::${__lib} + PROPERTIES + INTERFACE_INCLUDE_DIRECTORIES + "${CP2K_LIBXSMM_INCLUDE_DIRS};${CP2K_LIBXSMM_PREFIX}/include") + endif() + target_link_libraries(cp2k::LibXSMM INTERFACE cp2k::LibXSMM::${__lib}) + endif() + endforeach() +endif() + +mark_as_advanced( + CP2K_LIBXSMM_INCLUDE_DIRS CP2K_LIBXSMM_LIBRARY_DIRS + CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES CP2K_LIBXSMMEXT_LINK_LIBRARIES + CP2K_LIBXSMMF_LINK_LIBRARIES CP2K_LIBXSMM_LINK_LIBRARIES) diff --git a/cmake/modules/FindLibint2.cmake b/cmake/modules/FindLibint2.cmake new file mode 100644 index 0000000000..92fbf43066 --- /dev/null +++ b/cmake/modules/FindLibint2.cmake @@ -0,0 +1,61 @@ +#!-------------------------------------------------------------------------------------------------! +#! CP2K: A general program to perform molecular dynamics simulations ! +#! Copyright 2000-2026 CP2K developers group ! +#! ! +#! SPDX-License-Identifier: GPL-2.0-or-later ! +#!-------------------------------------------------------------------------------------------------! + +# Copyright (c) 2022- ETH Zurich +# +# authors : Mathieu Taillefumier + +include(FindPackageHandleStandardArgs) +include(cp2k_utils) + +cp2k_set_default_paths(LIBINT2 "Libint2") + +find_package(PkgConfig REQUIRED) + +if(PKG_CONFIG_FOUND) + pkg_check_modules(CP2K_LIBINT2 IMPORTED_TARGET GLOBAL libint2) +endif() + +if(NOT CP2K_LIBINT2_FOUND) + cp2k_find_libraries(LIBINT2 int2) +endif() + +if(NOT CP2K_LIBINT2_INCLUDE_DIRS) + cp2k_include_dirs(LIBINT2 "libint2.h;libint2/atom.h") +endif() + +find_file( + CP2K_LIBINT2_MOD_FILE + NAMES "libint_f.mod" + PATHS "${CP2K_LIBINT2_ROOT}/include" "${CP2K_LIBINT2_ROOT}/include/libint2") + +if(NOT CP2K_LIBINT2_MOD_FILE) + message(FATAL_ERROR "Libint2 : Fortran support is missing") +endif() + +find_package_handle_standard_args( + Libint2 CP2K_LIBINT2_FOUND CP2K_LIBINT2_INCLUDE_DIRS + CP2K_LIBINT2_LINK_LIBRARIES) + +if(CP2K_LIBINT2_FOUND) + if(NOT TARGET cp2k::Libint2::int2) + add_library(cp2k::Libint2::int2 INTERFACE IMPORTED) + endif() + + if(CP2K_LIBINT2_INCLUDE_DIRS) + set_target_properties( + cp2k::Libint2::int2 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES + "${CP2K_LIBINT2_INCLUDE_DIRS}") + endif() + + set_target_properties( + cp2k::Libint2::int2 PROPERTIES INTERFACE_LINK_LIBRARIES + ${CP2K_LIBINT2_LINK_LIBRARIES}) +endif() + +mark_as_advanced(CP2K_LIBINT2_FOUND CP2K_LIBINT2_LINK_LIBRARIES + CP2K_LIBINT2_INCLUDE_DIRS) diff --git a/cmake/modules/FindMKL.cmake b/cmake/modules/FindMKL.cmake index 91624238fe..2ae8bb62fa 100644 --- a/cmake/modules/FindMKL.cmake +++ b/cmake/modules/FindMKL.cmake @@ -321,6 +321,8 @@ foreach(_libtype "ST" "DYN") TOLOWER "${_mpi_impl}_${_iface}_${_bits}_${_threading}_${_libtype}" _tgt_config) + set(_scalapack_tgt cp2k::BLAS::MKL::scalapack_${_tgt_config}) + if(_mkl_blacs_lib AND TARGET ${_mkl_tgt} AND TARGET MPI::MPI_CXX @@ -346,10 +348,7 @@ foreach(_libtype "ST" "DYN") if(_mkl_scalapack_lib AND NOT TARGET cp2k::BLAS::MKL::scalapack_${_tgt_config}) - set(_scalapack_libs "${_mkl_scalapack_lib}") - if(TARGET cp2k::BLAS::MKL::blacs_${_tgt_config}) - list(APPEND _scalapack_libs cp2k::BLAS::MKL::blacs_${_tgt_config}) - endif() + set(_scalapack_libs "${_mkl_scalapack_lib}" "${_blacs_tgt}") add_library(cp2k::BLAS::MKL::scalapack_${_tgt_config} INTERFACE IMPORTED) set_target_properties( @@ -376,12 +375,19 @@ if(MKL_FOUND) set(BLAS_mkl_INTFACE "intel") endif() - if(CP2K_BLAS_THREADING STREQUAL "sequential") - set(BLAS_mkl_thread__ "seq") - elseif(CP2K_BLAS_THREADING MATCHES - "^(thread|gnu-thread|intel-thread|openmp)$") + if(CP2K_BLAS_THREADING MATCHES "thread|gnu-thread") set(BLAS_mkl_thread__ "omp") - elseif(CP2K_BLAS_THREADING STREQUAL "tbb-thread") + endif() + + if(CP2K_BLAS_THREADING MATCHES "sequential") + set(BLAS_mkl_thread__ "seq") + endif() + + if(CP2K_BLAS_THREADING MATCHES "intel-thread") + set(BLAS_mkl_thread__ "intel") + endif() + + if(CP2K_BLAS_THREADING MATCHES "tbb") set(BLAS_mkl_thread__ "tbb") endif() diff --git a/cmake/modules/FindMiMiC.cmake b/cmake/modules/FindMiMiC.cmake index fd063f2714..71b5a0c1eb 100644 --- a/cmake/modules/FindMiMiC.cmake +++ b/cmake/modules/FindMiMiC.cmake @@ -25,9 +25,7 @@ endif() if(NOT CP2K_MIMIC_FOUND) find_library(CP2K_MIMIC_LIBRARIES mclf PATH_SUFFIXES MiMiC) find_library(CP2K_MIMICc_LIBRARIES mcl PATH_SUFFIXES MiMiC) - if(CP2K_MIMIC_LIBRARIES AND CP2K_MIMICc_LIBRARIES) - set(CP2K_MIMIC_FOUND True) - endif() + set(CP2K_MIMIC_FOUND True) endif() if(CP2K_MIMIC_FOUND) diff --git a/cmake/modules/FindNVHPCBlas.cmake b/cmake/modules/FindNVHPCBlas.cmake index 5a783a9b3e..0d9db65ac5 100644 --- a/cmake/modules/FindNVHPCBlas.cmake +++ b/cmake/modules/FindNVHPCBlas.cmake @@ -12,7 +12,7 @@ include(FindPackageHandleStandardArgs) include(cp2k_utils) -cp2k_set_default_paths(NVHPC "NVHPC") +cp2k_set_default_paths(CP2K_NVHPC "NVHPC") find_library( CP2K_NVHPC_BLAS_LP64 @@ -55,39 +55,36 @@ find_path( find_package_handle_standard_args( NVHPCBlas DEFAULT_MSG - CP2K_NVHPC_BLAS_INCLUDE_DIRS_ilp64 + CP2K_NVHPC_INCLUDE_DIRS_ipl64 CP2K_NVHPC_BLAS_INCLUDE_DIRS_lp64 CP2K_NVHPC_BLAS_ILP64 CP2K_NVHPC_BLAS_LP64 CP2K_NVHPC_LAPACK_ILP64 CP2K_NVHPC_LAPACK_LP64) -set(CP2K_NVHPCBLAS_FOUND ${NVHPCBlas_FOUND}) +set(CP2K_BLAS_VENDOR "NVHPCBlas") +set(CP2K_NVHPCBLAS_FOUND "ON") -if(CP2K_NVHPCBLAS_FOUND) - set(CP2K_BLAS_VENDOR "NVHPCBlas") - - if(NOT TARGET cp2k::BLAS::NVHPCBlas::nvhpcblas) - add_library(cp2k::BLAS::NVHPCBlas::nvhpcblas INTERFACE IMPORTED) - add_library(cp2k::BLAS::NVHPCBlas::blas ALIAS - cp2k::BLAS::NVHPCBlas::nvhpcblas) - endif() - - if(CP2K_BLAS_INTERFACE MATCHES "64bits") - set(CP2K_NVHPC_BLAS_LINK_LIBRARIES - "${CP2K_NVHPC_LAPACK_ILP64};${CP2K_NVHPC_BLAS_ILP64}") - set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_BLAS_INCLUDE_DIRS_ilp64}") - else() - set(CP2K_NVHPC_BLAS_LINK_LIBRARIES - "${CP2K_NVHPC_LAPACK_LP64};${CP2K_NVHPC_BLAS_LP64}") - set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_BLAS_INCLUDE_DIRS_lp64}") - endif() - - set_target_properties( - cp2k::BLAS::NVHPCBlas::nvhpcblas - PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_NVHPC_BLAS_LINK_LIBRARIES}" - INTERFACE_INCLUDE_DIRECTORIES "${CP2K_NVHPC_BLAS_INCLUDE_DIRS}") +if(NOT TARGET cp2k::BLAS::NVHPCBlas::nvhpcblas) + add_library(cp2k::BLAS::NVHPCBlas::nvhpcblas INTERFACE IMPORTED) + add_library(cp2k::BLAS::NVHPCBlas::blas ALIAS + cp2k::BLAS::NVHPCBlas::nvhpcblas) endif() +if(CP2K_BLAS_INTERFACE MATCHES "64bits") + set(CP2K_NVHPC_BLAS_LINK_LIBRARIES + "${CP2K_NVHPC_LAPACK_ILP64} ${CP2K_NVHPC_BLAS_ILP64}") + set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_INCLUDE_DIRS_ipl64}") +else() + set(CP2K_NVHPC_BLAS_LINK_LIBRARIES "${CP2K_NVHPC_LAPACK_LP64} + ${CP2K_NVHPC_BLAS_LP64}") + set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_INCLUDE_DIRS_pl64}") +endif() + +set_target_properties( + cp2k::BLAS::NVHPCBlas::nvhpcblas + PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_NVHPC_BLAS_LINK_LIBRARIES}" + INTERFACE_INCLUDE_DIRECTORIES "${CP2K_NVHPC_BLAS_INCLUDE_DIRS}") + mark_as_advanced(CP2K_NVHPCBLAS_FOUND CP2K_NVHPC_BLAS_INCLUDE_DIRS CP2K_NVHPC_BLAS_LINK_LIBRARIES CP2K_BLAS_VENDOR) diff --git a/cmake/modules/FindNccl.cmake b/cmake/modules/FindNccl.cmake deleted file mode 100644 index 9e9cbfc74d..0000000000 --- a/cmake/modules/FindNccl.cmake +++ /dev/null @@ -1,31 +0,0 @@ -#!-------------------------------------------------------------------------------------------------! -#! CP2K: A general program to perform molecular dynamics simulations ! -#! Copyright 2000-2026 CP2K developers group ! -#! ! -#! SPDX-License-Identifier: GPL-2.0-or-later ! -#!-------------------------------------------------------------------------------------------------! - -include(FindPackageHandleStandardArgs) -include(cp2k_utils) - -cp2k_set_default_paths(NCCL "Nccl") - -cp2k_find_libraries(NCCL "nccl") -cp2k_include_dirs(NCCL "nccl.h") - -find_package_handle_standard_args(Nccl DEFAULT_MSG CP2K_NCCL_LINK_LIBRARIES - CP2K_NCCL_INCLUDE_DIRS) - -if(CP2K_NCCL_FOUND AND NOT TARGET cp2k::NCCL::nccl) - add_library(cp2k::NCCL::nccl INTERFACE IMPORTED) - set_target_properties( - cp2k::NCCL::nccl PROPERTIES INTERFACE_LINK_LIBRARIES - "${CP2K_NCCL_LINK_LIBRARIES}") - set_target_properties( - cp2k::NCCL::nccl PROPERTIES INTERFACE_INCLUDE_DIRECTORIES - "${CP2K_NCCL_INCLUDE_DIRS}") -endif() - -mark_as_advanced(CP2K_NCCL_LINK_LIBRARIES) -mark_as_advanced(CP2K_NCCL_INCLUDE_DIRS) -mark_as_advanced(CP2K_NCCL_FOUND) diff --git a/cmake/modules/FindOpenBLAS.cmake b/cmake/modules/FindOpenBLAS.cmake index 53ee38f789..d075afc67a 100644 --- a/cmake/modules/FindOpenBLAS.cmake +++ b/cmake/modules/FindOpenBLAS.cmake @@ -25,7 +25,7 @@ endif() if(NOT CP2K_OPENBLAS_FOUND) set(CP2K_OPENBLAS64_ROOT ${CP2K_OPENBLAS_ROOT}) - set(CP2K_OPENBLAS_THREADS_ROOT ${CP2K_OPENBLAS_ROOT}) + set(CP2K_OPENBLA_THREADS_ROOT ${CP2K_OPENBLAS_ROOT}) cp2k_find_libraries(OPENBLAS "openblas") cp2k_find_libraries(OPENBLAS64 "openblas64") cp2k_find_libraries(OPENBLAS_THREADS "openblas_threads;openblas_omp") diff --git a/cmake/modules/FindSCALAPACK.cmake b/cmake/modules/FindSCALAPACK.cmake index 1f33b08da6..2b9c643657 100644 --- a/cmake/modules/FindSCALAPACK.cmake +++ b/cmake/modules/FindSCALAPACK.cmake @@ -30,41 +30,6 @@ if(NOT CP2K_CONFIG_PACKAGE) CP2K_SCALAPACK_LINK_LIBRARIES cp2k::BLAS::SCI::scalapack_link INTERFACE_LINK_LIBRARIES) set(CP2K_SCALAPACK_FOUND yes) - elseif(CP2K_SCALAPACK_VENDOR MATCHES "NVPL") - if(CP2K_BLAS_INTERFACE MATCHES "64bits") - set(_nvpl_int_type "ilp64") - else() - set(_nvpl_int_type "lp64") - endif() - - set(_nvpl_mpi_type "${CP2K_NVPL_SCALAPACK_MPI}") - if(_nvpl_mpi_type STREQUAL "auto") - if(MPI_Fortran_LIBRARY_VERSION_STRING MATCHES "Open MPI[^0-9]*([0-9]+)") - set(_nvpl_mpi_type "openmpi${CMAKE_MATCH_1}") - elseif(MPI_Fortran_LIBRARY_VERSION_STRING MATCHES "MPICH|HYDRA") - set(_nvpl_mpi_type "mpich") - else() - message( - FATAL_ERROR - "Could not determine the NVPL BLACS MPI interface. Set " - "CP2K_NVPL_SCALAPACK_MPI to mpich, openmpi3, openmpi4, or openmpi5." - ) - endif() - endif() - - find_package(nvpl REQUIRED COMPONENTS scalapack) - set(_nvpl_scalapack_target "nvpl::scalapack_${_nvpl_int_type}") - set(_nvpl_blacs_target "nvpl::blacs_${_nvpl_int_type}_${_nvpl_mpi_type}") - if(NOT TARGET "${_nvpl_scalapack_target}") - message( - FATAL_ERROR "NVPL ScaLAPACK target ${_nvpl_scalapack_target} not found") - endif() - if(NOT TARGET "${_nvpl_blacs_target}") - message(FATAL_ERROR "NVPL BLACS target ${_nvpl_blacs_target} not found") - endif() - set(CP2K_SCALAPACK_LINK_LIBRARIES - "${_nvpl_scalapack_target};${_nvpl_blacs_target}") - set(CP2K_SCALAPACK_FOUND yes) else() # if(CP2K_SCALAPACK_VENDOR MATCHES "GENERIC|auto") if(TARGET cp2k::BLAS::MKL::scalapack_link) message( diff --git a/cmake/modules/Findlibsmeagol.cmake b/cmake/modules/Findlibsmeagol.cmake index 5c121cb85e..e84a880bdb 100644 --- a/cmake/modules/Findlibsmeagol.cmake +++ b/cmake/modules/Findlibsmeagol.cmake @@ -24,17 +24,15 @@ else() CP2K_LIBSMEAGOL_LINK_LIBRARIES) endif() -if(CP2K_LIBSMEAGOL_FOUND) - if(NOT TARGET cp2k::libsmeagol::smeagol) - add_library(cp2k::libsmeagol::smeagol INTERFACE IMPORTED) +if(NOT TARGET cp2k::libsmeagol::smeagol) + add_library(cp2k::libsmeagol::smeagol INTERFACE IMPORTED) + set_target_properties( + cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_LINK_LIBRARIES + "${CP2K_LIBSMEAGOL_LINK_LIBRARIES}") + if(CP2K_LIBSMEAGOL_INCLUDE_DIRS) set_target_properties( - cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_LINK_LIBRARIES - "${CP2K_LIBSMEAGOL_LINK_LIBRARIES}") - if(CP2K_LIBSMEAGOL_INCLUDE_DIRS) - set_target_properties( - cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_INCLUDE_DIRECTORIES - "${CP2K_LIBSMEAGOL_INCLUDE_DIRS}") - endif() + cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_INCLUDE_DIRECTORIES + "${CP2K_LIBSMEAGOL_INCLUDE_DIRS}") endif() endif() diff --git a/cmake/modules/Finducc.cmake b/cmake/modules/Finducc.cmake index 6519b2a06a..a1b7a1c433 100644 --- a/cmake/modules/Finducc.cmake +++ b/cmake/modules/Finducc.cmake @@ -11,7 +11,6 @@ include(FindPackageHandleStandardArgs) include(cp2k_utils) cp2k_set_default_paths(UCC "ucc") -cp2k_set_default_paths(UCX "ucx") cp2k_find_libraries(UCC "ucc") cp2k_find_libraries(UCX "ucs") @@ -24,27 +23,23 @@ find_package_handle_standard_args( ucc DEFAULT_MSG CP2K_UCC_INCLUDE_DIRS CP2K_UCC_LINK_LIBRARIES CP2K_UCX_LINK_LIBRARIES) -if(NOT CP2K_UCX_FOUND) - message(FATAL_ERROR "ucx required by CuSolverMP") -endif() - -if(NOT TARGET cp2k::UCC::ucx) +if(CP2K_UCX_FOUND AND NOT TARGET cp2k::UCC::ucx) add_library(cp2k::UCC::ucx INTERFACE IMPORTED) set_target_properties(cp2k::UCC::ucx PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_UCX_LINK_LIBRARIES}") +else() + message(FATAL_ERROR "ucx required by CuSolverMP") endif() -if(NOT CP2K_UCC_FOUND) - message(FATAL_ERROR "ucc required by CuSolverMP") -endif() - -if(NOT TARGET cp2k::UCC::ucc) +if(CP2K_UCC_FOUND AND NOT TARGET cp2k::UCC::ucc) add_library(cp2k::UCC::ucc INTERFACE IMPORTED) set_target_properties( cp2k::UCC::ucc PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_UCC_LINK_LIBRARIES};cp2k::UCC::ucx") set_target_properties(cp2k::UCC::ucc PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_UCC_INCLUDE_DIRS}") +else() + message(FATAL_ERROR "ucc required by CuSolverMP") endif() mark_as_advanced(CP2K_UCX_LINK_LIBRARIES) diff --git a/cmake/modules/cp2k_utils.cmake b/cmake/modules/cp2k_utils.cmake index a2faf10e37..7de4e13f88 100644 --- a/cmake/modules/cp2k_utils.cmake +++ b/cmake/modules/cp2k_utils.cmake @@ -13,12 +13,8 @@ function(cp2k_set_default_paths _varname _package_name) # find_library should work when ${PACKAGE_ROOT} is given to cmake # (-DPACKAGE_ROOT=bla) but I use only one variable syntax CP2K_PACKAGE_PREFIX set(CP2K_${_varname}_PREFIX_TMP "") - set(_cp2k_root_var "CP2K_${_varname}_ROOT") - set(_package_root_var "${_package_name}_ROOT") - if(DEFINED ${_cp2k_root_var}) - set(CP2K_${_varname}_PREFIX_TMP "${${_cp2k_root_var}}") - elseif(DEFINED ${_package_root_var}) - set(CP2K_${_varname}_PREFIX_TMP "${${_package_root_var}}") + if(DEFINED ${_package_name}_ROOT) + set(CP2K_${_varname}_PREFIX_TMP "${${_varname}_ROOT}") endif() # search common environment variables names @@ -79,7 +75,7 @@ function(cp2k_include_dirs _package_name _library_include_file) NAMES ${_library_include_file} PATHS "${CP2K_${_package_name}_ROOT}" HINTS "${CP2K_${_package_name}_ROOT}" - PATH_SUFFIXES "include" "include/${_package_name}" "${_package_name}") + PATH_SUFFIXES "include" "include/${_pacakge_name}" "${_package_name}") set(CP2K_${_package_name}_INCLUDE_DIRS "${CP2K_${_package_name}_INCLUDE_DIRS_TMP}" @@ -126,7 +122,6 @@ function(cp2k_compare_src_with_list _list_files _extension _exclude_list) set(found_list_size_ 0) endfunction() -# cmake-lint: disable=R0912,R0915 macro(cp2k_FindPackage name) #[===[.md # cp2k_FindPackage @@ -218,7 +213,7 @@ macro(cp2k_FindPackage name) list(APPEND ARGS_PKG_MODULE_SPECS "${_pkg_name}>=${${name}_FIND_VERSION_MIN}") endforeach() - elseif(${name}_FIND_VERSION_EXACT) + elseif({${name}_FIND_VERSION_EXACT) # Requesting exact version foreach(_pkg_name IN LISTS ARGS_PKG_MODULE_NAMES) list(APPEND ARGS_PKG_MODULE_SPECS diff --git a/data/Allegro/gra-water-deployed-neq060sp.pth b/data/Allegro/gra-water-deployed-neq060sp.pth new file mode 100644 index 0000000000..9fa9c440d4 Binary files /dev/null and b/data/Allegro/gra-water-deployed-neq060sp.pth differ diff --git a/data/Allegro/si-deployed-neq060dp.pth b/data/Allegro/si-deployed-neq060dp.pth new file mode 100644 index 0000000000..65dc3e481d Binary files /dev/null and b/data/Allegro/si-deployed-neq060dp.pth differ diff --git a/data/Allegro/waterscan-allegro0.8.0.nequip.pth b/data/Allegro/waterscan-allegro0.8.0.nequip.pth deleted file mode 100644 index 20e47d5168..0000000000 Binary files a/data/Allegro/waterscan-allegro0.8.0.nequip.pth and /dev/null differ diff --git a/data/BASIS_MOLOPT_LnPP1 b/data/BASIS_MOLOPT_LnPP1 index ddab8dad5f..6108b35b18 100644 --- a/data/BASIS_MOLOPT_LnPP1 +++ b/data/BASIS_MOLOPT_LnPP1 @@ -1,12 +1,12 @@ # Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments -# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakou, Roger Rousseau +# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakoui, Roger Rousseau # J. Chem. Theory Comput. 2019, 15, 11, 5987-5997 # https://doi.org/10.1021/acs.jctc.9b00553 # Supporting Information # Norm-conserving pseudopotentials and basis sets to explore # Lanthanide chemistry in complex environments -# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakou, Roger Rousseau +# Jun-Bo Lu, David C. Cantub , Manh-Thuong Nguyen, Jun Lia, Vassiliki-Alexandra Glezakou, Roger Rousseau # # Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering # of the Ministry of Education, Tsinghua University, Beijing 100084, China diff --git a/data/BASIS_MOLOPT_UZH b/data/BASIS_MOLOPT_UZH deleted file mode 120000 index 52851108aa..0000000000 --- a/data/BASIS_MOLOPT_UZH +++ /dev/null @@ -1 +0,0 @@ -BASIS_MOLOPT_UZH_2026.2 \ No newline at end of file diff --git a/data/BASIS_MOLOPT_UZH b/data/BASIS_MOLOPT_UZH new file mode 100644 index 0000000000..ce34df311e --- /dev/null +++ b/data/BASIS_MOLOPT_UZH @@ -0,0 +1,11956 @@ +############################################################################################################################# +# MOLOPT basis sets optimized with PBE pseudopotentials (new version) +############################################################################################################################# +# +# DZVP-MOLOPT-GGA/MGGA/HYB-GTH-qX +# TZVP-MOLOPT-GGA/MGGA/HYB-GTH-qX +# TZV2P-MOLOPT-GGA/MGGA/HYB-GTH-qX +# +# Updated: +# 04.06.2021 : H B C N O F +# 27.02.2022 : add Au-q19, replace Pt-q18 (bug fix for TZV2P) +# 11.07.2022 : SVP/TZVPP/QZVPP-MOLOPT-GGA-ae/GTH-qX based on def2-svp/tzvpp/qzvpp basis sets +# 11.02.2024 : Sn q14 GGA basis added +# 12.02.2024 : update Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, At (f function for TZV2P) +# 22.03.2024 : update Ca, Sr, Ba q10 +# 27.03.2024 : update He, Ne, Ar (new set of molecules for optimization) +# 27.03.2024 : update Tc, Ru, Rh, Pd (increase number of primitives from 6 to 7) +# +############################################################################################################################# +# Hydrogen +############################################################################################################################# + +H TZV2P-MOLOPT-PBE-GTH-q1 TZV2P-MOLOPT-GGA-GTH-q1 + 1 + 2 0 2 5 3 2 1 + 9.58664174435792 2.81884542432937E-02 -1.19160988255386E-02 1.34080139039988E-01 -1.04299547500478E-01 9.21008381497911E-02 1.28290882554705E-03 + 2.20235986412966 1.37112096750279E-01 -4.85015418756945E-02 4.40038658605629E-02 3.33755971436669E-01 5.41422935296765E-02 -3.10971726377461E-03 + 0.60409425990597 4.21114159535371E-01 -1.07830568846420E-01 -8.93820315307595E-01 5.00163684961049E-01 9.40521672994924E-02 -1.83091829837861E-02 + 0.14649778504517 8.25868105506075E-01 -3.30879704788542E-01 4.22646211607884E-01 7.75957173703246E-01 1.30219064638044E-01 -2.96455671387292E-03 + 0.13952579682924 3.47865521313538E-01 9.36160668051038E-01 5.04142823144179E-02 -1.59547199117427E-01 9.81215181646979E-01 9.99822318727403E-01 + +H TZVP-MOLOPT-PBE-GTH-q1 TZVP-MOLOPT-GGA-GTH-q1 + 1 + 2 0 1 5 3 1 + 9.58664174435792 2.81884542432937E-02 -1.19160988255386E-02 1.34080139039988E-01 -1.04299547500478E-01 + 2.20235986412966 1.37112096750279E-01 -4.85015418756945E-02 4.40038658605629E-02 3.33755971436669E-01 + 0.60409425990597 4.21114159535371E-01 -1.07830568846420E-01 -8.93820315307595E-01 5.00163684961049E-01 + 0.14649778504517 8.25868105506075E-01 -3.30879704788542E-01 4.22646211607884E-01 7.75957173703246E-01 + 0.13952579682924 3.47865521313538E-01 9.36160668051038E-01 5.04142823144179E-02 -1.59547199117427E-01 + +H DZVP-MOLOPT-PBE-GTH-q1 DZVP-MOLOPT-GGA-GTH-q1 + 1 + 2 0 1 5 2 1 + 9.58664174435792 2.81884542432937E-02 -1.19160988255386E-02 -1.04299547500478E-01 + 2.20235986412966 1.37112096750279E-01 -4.85015418756945E-02 3.33755971436669E-01 + 0.60409425990597 4.21114159535371E-01 -1.07830568846420E-01 5.00163684961049E-01 + 0.14649778504517 8.25868105506075E-01 -3.30879704788542E-01 7.75957173703246E-01 + 0.13952579682924 3.47865521313538E-01 9.36160668051038E-01 -1.59547199117427E-01 + +############################################################################################################################# +# Helium +############################################################################################################################# + +He TZV2P-MOLOPT-PBE-GTH-q2 TZV2P-MOLOPT-GGA-GTH-q2 + 1 + 2 0 2 5 3 2 1 + 38.83834951325591 1.06134690974144E-02 -6.86210855294708E-03 7.45439419156555E-01 -1.51559263438106E-02 8.69140834688569E-01 -8.36211565613077E-02 + 7.26157718348106 1.85160969106321E-01 -1.21821045300945E-01 5.05066194675256E-02 2.24956999455322E-04 4.47153094788445E-01 8.73010138425977E-02 + 1.69839295227130 4.95861714533927E-01 -3.78741980527447E-01 -5.24024079747016E-01 3.92895062544301E-01 -3.79819462040554E-02 4.12660137654969E-01 + 0.49094249383918 6.89853154644554E-01 -3.12396348927539E-01 4.02612458436048E-01 6.03332194440083E-01 -1.35180737341932E-01 8.26257956206543E-01 + 0.15326473021556 4.93787965507218E-01 8.62598155429794E-01 -7.12118383056829E-02 -6.93825612291325E-01 -1.57898256203852E-01 -3.63861836077065E-01 + +He TZVP-MOLOPT-PBE-GTH-q2 TZVP-MOLOPT-GGA-GTH-q2 + 1 + 2 0 1 5 3 1 + 38.83834951325591 1.06134690974144E-02 -6.86210855294708E-03 7.45439419156555E-01 -1.51559263438106E-02 + 7.26157718348106 1.85160969106321E-01 -1.21821045300945E-01 5.05066194675256E-02 2.24956999455322E-04 + 1.69839295227130 4.95861714533927E-01 -3.78741980527447E-01 -5.24024079747016E-01 3.92895062544301E-01 + 0.49094249383918 6.89853154644554E-01 -3.12396348927539E-01 4.02612458436048E-01 6.03332194440083E-01 + 0.15326473021556 4.93787965507218E-01 8.62598155429794E-01 -7.12118383056829E-02 -6.93825612291325E-01 + +He DZVP-MOLOPT-PBE-GTH-q2 DZVP-MOLOPT-GGA-GTH-q2 + 1 + 2 0 1 5 2 1 + 38.83834951325591 1.06134690974144E-02 -6.86210855294708E-03 -1.51559263438106E-02 + 7.26157718348106 1.85160969106321E-01 -1.21821045300945E-01 2.24956999455322E-04 + 1.69839295227130 4.95861714533927E-01 -3.78741980527447E-01 3.92895062544301E-01 + 0.49094249383918 6.89853154644554E-01 -3.12396348927539E-01 6.03332194440083E-01 + 0.15326473021556 4.93787965507218E-01 8.62598155429794E-01 -6.93825612291325E-01 + +############################################################################################################################# +# Lithium +############################################################################################################################# + +Li TZV2P-MOLOPT-PBE-GTH-q1 TZV2P-MOLOPT-GGA-GTH-q1 + 1 + 2 0 2 4 3 2 1 + 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 -1.03673149545995E-02 5.38895380355749E-04 + 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 -5.35113537043150E-03 3.20585097997588E-05 + 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 -4.74440664887803E-01 9.99999815986497E-01 + 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 8.80210167875661E-01 2.76750778591919E-04 + +Li TZVP-MOLOPT-PBE-GTH-q1 TZVP-MOLOPT-GGA-GTH-q1 + 1 + 2 0 1 4 3 1 + 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 + 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 + 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 + 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 + +Li DZVP-MOLOPT-PBE-GTH-q1 DZVP-MOLOPT-GGA-GTH-q1 + 1 + 2 0 1 4 2 1 + 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 1.30322609738977E-02 + 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 9.22552680884175E-03 + 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 8.80070309524562E-01 + 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 4.74574862505748E-01 + +Li TZV2P-MOLOPT-PBE-GTH-q3 TZV2P-MOLOPT-GGA-GTH-q3 + 1 + 2 0 2 5 4 2 1 + 7.13002679057289 4.55192406518897E-01 7.95670549627334E-02 -2.70911985755654E-02 -3.03388407635803E-01 -4.33560136355406E-02 -1.07726975906649E-01 -1.10711375411734E-04 + 1.98345055482154 6.69094143675926E-01 2.36260965452838E-01 2.64320868175509E-02 -4.41762535609484E-01 -9.06362076474094E-03 -2.81842157704846E-02 -1.07752772354147E-03 + 0.61054853394678 4.61085747485362E-01 3.02538761493955E-01 3.84777415196574E-02 8.32961365194343E-01 -3.35245897627058E-01 -8.50150212490329E-01 9.83237423660622E-02 + 0.10464690341681 3.24274183687255E-01 -7.83136879919911E-01 -5.09320733865311E-01 1.30506313040037E-01 -8.78694403049577E-01 4.35258720053057E-01 9.75591169348956E-01 + 0.03818397374492 1.65405825792032E-01 -4.82718101039169E-01 8.58882567763869E-01 4.40999160357828E-02 -3.36963560394657E-01 -2.74581520616071E-01 1.96349531836632E-01 + +Li TZVP-MOLOPT-PBE-GTH-q3 TZVP-MOLOPT-GGA-GTH-q3 + 1 + 2 0 1 5 4 1 + 7.13002679057289 4.55192406518897E-01 7.95670549627334E-02 -2.70911985755654E-02 -3.03388407635803E-01 -4.33560136355406E-02 + 1.98345055482154 6.69094143675926E-01 2.36260965452838E-01 2.64320868175509E-02 -4.41762535609484E-01 -9.06362076474094E-03 + 0.61054853394678 4.61085747485362E-01 3.02538761493955E-01 3.84777415196574E-02 8.32961365194343E-01 -3.35245897627058E-01 + 0.10464690341681 3.24274183687255E-01 -7.83136879919911E-01 -5.09320733865311E-01 1.30506313040037E-01 -8.78694403049577E-01 + 0.03818397374492 1.65405825792032E-01 -4.82718101039169E-01 8.58882567763869E-01 4.40999160357828E-02 -3.36963560394657E-01 + +Li DZVP-MOLOPT-PBE-GTH-q3 DZVP-MOLOPT-GGA-GTH-q3 + 1 + 2 0 1 5 3 1 + 7.13002679057289 4.55192406518897E-01 7.95670549627334E-02 -2.70911985755654E-02 -4.33560136355406E-02 + 1.98345055482154 6.69094143675926E-01 2.36260965452838E-01 2.64320868175509E-02 -9.06362076474094E-03 + 0.61054853394678 4.61085747485362E-01 3.02538761493955E-01 3.84777415196574E-02 -3.35245897627058E-01 + 0.10464690341681 3.24274183687255E-01 -7.83136879919911E-01 -5.09320733865311E-01 -8.78694403049577E-01 + 0.03818397374492 1.65405825792032E-01 -4.82718101039169E-01 8.58882567763869E-01 -3.36963560394657E-01 + +############################################################################################################################# +# Beryllium +############################################################################################################################# + +Be TZV2P-MOLOPT-PBE-GTH-q2 TZV2P-MOLOPT-GGA-GTH-q2 + 1 + 2 0 2 5 3 2 1 + 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 -9.01856393914689E-02 9.77310235908170E-02 + 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 -6.33654897222628E-01 6.52204714856588E-01 + 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 8.02161518348421E-02 7.01690228976074E-01 + 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 6.30713089940024E-01 -1.91019853054426E-01 + 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 4.31409769055418E-01 1.90315252266595E-01 + +Be TZVP-MOLOPT-PBE-GTH-q2 TZVP-MOLOPT-GGA-GTH-q2 + 1 + 2 0 1 5 3 1 + 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 + 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 + 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 + 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 + 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 + +Be DZVP-MOLOPT-PBE-GTH-q2 DZVP-MOLOPT-GGA-GTH-q2 + 1 + 2 0 1 5 2 1 + 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 9.28330820229291E-02 + 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 4.90759385524516E-01 + 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 7.85056907810377E-01 + 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 3.60011495173807E-01 + 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 6.79309888316935E-02 + +Be TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 + 1 + 2 0 2 6 4 2 1 + 15.02090627119885 -2.42097685248685E-01 6.99518272772564E-02 -5.35217165453167E-02 5.05034598173260E-02 1.67243231161818E-02 -2.71991545770501E-02 3.22503594514942E-04 + 6.80740495343491 -5.32940552673258E-01 1.67004071018518E-01 -1.50968286231358E-01 1.22899574931735E-01 -2.68083667780315E-02 -5.94568160445569E-02 2.51603218764801E-02 + 2.10807679826291 -6.69376843705680E-01 3.54976293810702E-01 4.11338118999924E-01 -1.33888864836140E-01 -9.68878081180205E-02 -6.62856319818364E-02 1.84438867835252E-02 + 0.65753335908566 -2.03814178566993E-01 1.32667084059432E-01 -8.59103513168870E-01 2.00949523076056E-01 -3.93264260470564E-01 -8.85959170980907E-01 6.10033783231793E-01 + 0.21492308172976 -2.96963442610730E-01 -7.04427366544025E-01 1.65924820848593E-01 6.08786298192225E-01 -8.28987093851051E-01 2.55106121916010E-01 7.81487274387899E-01 + 0.06437460992642 -2.82081927092147E-01 -5.72179817039408E-01 -1.98884543781769E-01 -7.43920290898078E-01 -3.84366987123003E-01 3.75936858959989E-01 1.27134183131443E-01 + +Be TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 + 1 + 2 0 1 6 4 1 + 15.02090627119885 -2.42097685248685E-01 6.99518272772564E-02 -5.35217165453167E-02 5.05034598173260E-02 1.67243231161818E-02 + 6.80740495343491 -5.32940552673258E-01 1.67004071018518E-01 -1.50968286231358E-01 1.22899574931735E-01 -2.68083667780315E-02 + 2.10807679826291 -6.69376843705680E-01 3.54976293810702E-01 4.11338118999924E-01 -1.33888864836140E-01 -9.68878081180205E-02 + 0.65753335908566 -2.03814178566993E-01 1.32667084059432E-01 -8.59103513168870E-01 2.00949523076056E-01 -3.93264260470564E-01 + 0.21492308172976 -2.96963442610730E-01 -7.04427366544025E-01 1.65924820848593E-01 6.08786298192225E-01 -8.28987093851051E-01 + 0.06437460992642 -2.82081927092147E-01 -5.72179817039408E-01 -1.98884543781769E-01 -7.43920290898078E-01 -3.84366987123003E-01 + +Be DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 + 1 + 2 0 1 6 3 1 + 15.02090627119885 -2.42097685248685E-01 6.99518272772564E-02 5.05034598173260E-02 1.67243231161818E-02 + 6.80740495343491 -5.32940552673258E-01 1.67004071018518E-01 1.22899574931735E-01 -2.68083667780315E-02 + 2.10807679826291 -6.69376843705680E-01 3.54976293810702E-01 -1.33888864836140E-01 -9.68878081180205E-02 + 0.65753335908566 -2.03814178566993E-01 1.32667084059432E-01 2.00949523076056E-01 -3.93264260470564E-01 + 0.21492308172976 -2.96963442610730E-01 -7.04427366544025E-01 6.08786298192225E-01 -8.28987093851051E-01 + 0.06437460992642 -2.82081927092147E-01 -5.72179817039408E-01 -7.43920290898078E-01 -3.84366987123003E-01 + +############################################################################################################################# +# Boron +############################################################################################################################# + +B TZV2P-MOLOPT-PBE-GTH-q3 TZV2P-MOLOPT-GGA-GTH-q3 + 1 + 2 0 3 5 3 3 2 1 + 3.57523327572698 -1.68920886782980E-01 2.11171336429927E-01 -4.24846653385680E-01 -8.53042325974634E-02 1.08293970887742E-01 1.63219475839959E-01 -1.29959017744676E-02 3.44292315672601E-03 -1.51631960589816E-04 + 1.34769898315049 -2.76828770226591E-01 1.56828739646374E-01 -5.28538662701368E-03 -1.76539118064018E-01 2.35069301039393E-01 3.26034867239647E-01 3.01188456690284E-01 -4.09879368467911E-02 8.01420687294751E-04 + 0.61455302434007 4.35339134125271E-01 -3.67291895914691E-01 6.21758990608821E-01 -3.99702258996559E-01 4.55860014199156E-01 6.28352835992998E-01 2.80737748024918E-01 -3.59522554171522E-02 8.63941805701231E-03 + 0.25352274278237 7.42130620863902E-01 -1.44347353332841E-01 -6.02926860331952E-01 -6.59199688218460E-01 3.57274391920238E-01 -6.61280173753651E-01 9.01059810570371E-01 -1.24174073717145E-01 9.99958622974962E-01 + 0.08513736405744 3.93132987497238E-01 8.80381688742175E-01 2.63386302761828E-01 -6.06012378503829E-01 -7.73021019061309E-01 1.86927561773146E-01 1.35625051898154E-01 9.90755454216675E-01 -2.72901562558552E-03 + +B TZVP-MOLOPT-PBE-GTH-q3 TZVP-MOLOPT-GGA-GTH-q3 + 1 + 2 0 2 5 3 3 1 + 3.57523327572698 -1.68920886782980E-01 2.11171336429927E-01 -4.24846653385680E-01 -8.53042325974634E-02 1.08293970887742E-01 1.63219475839959E-01 -1.29959017744676E-02 + 1.34769898315049 -2.76828770226591E-01 1.56828739646374E-01 -5.28538662701368E-03 -1.76539118064018E-01 2.35069301039393E-01 3.26034867239647E-01 3.01188456690284E-01 + 0.61455302434007 4.35339134125271E-01 -3.67291895914691E-01 6.21758990608821E-01 -3.99702258996559E-01 4.55860014199156E-01 6.28352835992998E-01 2.80737748024918E-01 + 0.25352274278237 7.42130620863902E-01 -1.44347353332841E-01 -6.02926860331952E-01 -6.59199688218460E-01 3.57274391920238E-01 -6.61280173753651E-01 9.01059810570371E-01 + 0.08513736405744 3.93132987497238E-01 8.80381688742175E-01 2.63386302761828E-01 -6.06012378503829E-01 -7.73021019061309E-01 1.86927561773146E-01 1.35625051898154E-01 + +B DZVP-MOLOPT-PBE-GTH-q3 DZVP-MOLOPT-GGA-GTH-q3 + 1 + 2 0 2 5 2 2 1 + 3.57523327572698 -1.68920886782980E-01 2.11171336429927E-01 -8.53042325974634E-02 1.08293970887742E-01 -1.29959017744676E-02 + 1.34769898315049 -2.76828770226591E-01 1.56828739646374E-01 -1.76539118064018E-01 2.35069301039393E-01 3.01188456690284E-01 + 0.61455302434007 4.35339134125271E-01 -3.67291895914691E-01 -3.99702258996559E-01 4.55860014199156E-01 2.80737748024918E-01 + 0.25352274278237 7.42130620863902E-01 -1.44347353332841E-01 -6.59199688218460E-01 3.57274391920238E-01 9.01059810570371E-01 + 0.08513736405744 3.93132987497238E-01 8.80381688742175E-01 -6.06012378503829E-01 -7.73021019061309E-01 1.35625051898154E-01 + +############################################################################################################################# +# Carbon +############################################################################################################################# + +C TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 + 1 + 2 0 3 5 3 3 2 1 + 5.59901014838892 -1.83155884314756E-01 2.71865072691389E-01 -8.11364675780398E-01 -1.00123645515581E-01 6.82447687229518E-02 6.56915760620102E-02 -1.73822854585936E-01 -2.35296103837644E-02 -2.13029903132464E-03 + 2.00851706576486 -2.26760185784623E-01 1.69561479342994E-01 -1.77568284361490E-01 -2.97554402435039E-01 2.24325818590448E-01 6.67176955837015E-01 3.77132855011109E-01 8.26839344415928E-03 -6.07719791123206E-03 + 0.75555690239755 5.42190226432892E-01 -1.27427898475984E-01 1.82912537382255E-01 -6.37108775555108E-01 2.50865801382500E-01 2.62214609320881E-01 3.86633624918940E-01 3.46738546334587E-02 1.26913420074604E-02 + 0.29215774678590 7.67230367968930E-01 -1.51970274923640E-02 -4.42268380738888E-01 -6.51044286483991E-01 2.75189905555843E-02 -6.60009085173177E-01 8.21960762038376E-01 3.50641036229928E-02 9.99896361922042E-01 + 0.10532796426014 1.80058493303461E-01 9.38546465561994E-01 2.84778072104709E-01 -2.67713239021569E-01 -9.38791581508481E-01 2.14920991487820E-01 -4.95113183635646E-02 9.98471944296391E-01 2.17364778629100E-03 + +C TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 + 1 + 2 0 2 5 3 3 1 + 5.59901014838892 -1.83155884314756E-01 2.71865072691389E-01 -8.11364675780398E-01 -1.00123645515581E-01 6.82447687229518E-02 6.56915760620102E-02 -1.73822854585936E-01 + 2.00851706576486 -2.26760185784623E-01 1.69561479342994E-01 -1.77568284361490E-01 -2.97554402435039E-01 2.24325818590448E-01 6.67176955837015E-01 3.77132855011109E-01 + 0.75555690239755 5.42190226432892E-01 -1.27427898475984E-01 1.82912537382255E-01 -6.37108775555108E-01 2.50865801382500E-01 2.62214609320881E-01 3.86633624918940E-01 + 0.29215774678590 7.67230367968930E-01 -1.51970274923640E-02 -4.42268380738888E-01 -6.51044286483991E-01 2.75189905555843E-02 -6.60009085173177E-01 8.21960762038376E-01 + 0.10532796426014 1.80058493303461E-01 9.38546465561994E-01 2.84778072104709E-01 -2.67713239021569E-01 -9.38791581508481E-01 2.14920991487820E-01 -4.95113183635646E-02 + +C DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 + 1 + 2 0 2 5 2 2 1 + 5.59901014838892 -1.83155884314756E-01 2.71865072691389E-01 -1.00123645515581E-01 6.82447687229518E-02 -1.73822854585936E-01 + 2.00851706576486 -2.26760185784623E-01 1.69561479342994E-01 -2.97554402435039E-01 2.24325818590448E-01 3.77132855011109E-01 + 0.75555690239755 5.42190226432892E-01 -1.27427898475984E-01 -6.37108775555108E-01 2.50865801382500E-01 3.86633624918940E-01 + 0.29215774678590 7.67230367968930E-01 -1.51970274923640E-02 -6.51044286483991E-01 2.75189905555843E-02 8.21960762038376E-01 + 0.10532796426014 1.80058493303461E-01 9.38546465561994E-01 -2.67713239021569E-01 -9.38791581508481E-01 -4.95113183635646E-02 + +############################################################################################################################# +# Nitrogen +############################################################################################################################# + +N TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 + 1 + 2 0 3 5 3 3 2 1 + 7.67729137915484 -1.57743090618499E-01 4.64767274259296E-02 -6.42054237878408E-01 -1.02158523708243E-01 4.82409952132264E-02 1.13348876872995E-01 6.30369713987474E-02 1.15689826646974E-02 -8.54228537183937E-03 + 2.81966237794259 -1.74044102679302E-01 4.24004069220353E-02 -3.07113808999774E-01 -2.98226721897575E-01 1.34580220978959E-01 3.36292558509652E-01 1.14821628218594E-01 -2.08158735346914E-02 -4.50580977628561E-03 + 1.09114390677598 4.41288051809814E-01 -9.13540901978963E-02 5.27814087797249E-01 -5.60270180894578E-01 2.83662239065009E-01 6.00237358126624E-01 4.43570475758278E-01 -4.44906859281996E-02 1.93601793683141E-03 + 0.43100900982055 8.58813021027908E-01 -6.51904223705357E-02 -4.59412506921729E-01 -6.89335539768301E-01 1.57118280926414E-01 -7.07080456991621E-01 8.82189870978279E-01 -7.56269509650758E-02 9.99928248225900E-01 + 0.13893847703177 1.11941135993420E-01 9.91688841490055E-01 6.16433382506033E-02 -3.33973496542287E-01 -9.35099219564131E-01 1.17523140071880E-01 8.84793677023504E-02 9.95858424276491E-01 -6.81742424352485E-03 + +N TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 + 1 + 2 0 2 5 3 3 1 + 7.67729137915484 -1.57743090618499E-01 4.64767274259296E-02 -6.42054237878408E-01 -1.02158523708243E-01 4.82409952132264E-02 1.13348876872995E-01 6.30369713987474E-02 + 2.81966237794259 -1.74044102679302E-01 4.24004069220353E-02 -3.07113808999774E-01 -2.98226721897575E-01 1.34580220978959E-01 3.36292558509652E-01 1.14821628218594E-01 + 1.09114390677598 4.41288051809814E-01 -9.13540901978963E-02 5.27814087797249E-01 -5.60270180894578E-01 2.83662239065009E-01 6.00237358126624E-01 4.43570475758278E-01 + 0.43100900982055 8.58813021027908E-01 -6.51904223705357E-02 -4.59412506921729E-01 -6.89335539768301E-01 1.57118280926414E-01 -7.07080456991621E-01 8.82189870978279E-01 + 0.13893847703177 1.11941135993420E-01 9.91688841490055E-01 6.16433382506033E-02 -3.33973496542287E-01 -9.35099219564131E-01 1.17523140071880E-01 8.84793677023504E-02 + +N DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 + 1 + 2 0 2 5 2 2 1 + 7.67729137915484 -1.57743090618499E-01 4.64767274259296E-02 -1.02158523708243E-01 4.82409952132264E-02 6.30369713987474E-02 + 2.81966237794259 -1.74044102679302E-01 4.24004069220353E-02 -2.98226721897575E-01 1.34580220978959E-01 1.14821628218594E-01 + 1.09114390677598 4.41288051809814E-01 -9.13540901978963E-02 -5.60270180894578E-01 2.83662239065009E-01 4.43570475758278E-01 + 0.43100900982055 8.58813021027908E-01 -6.51904223705357E-02 -6.89335539768301E-01 1.57118280926414E-01 8.82189870978279E-01 + 0.13893847703177 1.11941135993420E-01 9.91688841490055E-01 -3.33973496542287E-01 -9.35099219564131E-01 8.84793677023504E-02 + +############################################################################################################################# +# Oxygen +############################################################################################################################# + +O TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 + 1 + 2 0 3 5 3 3 2 1 + 10.27704242406505 -1.49868256024880E-01 4.87596886258794E-02 -5.53669874919871E-01 -9.24779725877624E-02 6.96521980106397E-02 1.20727677711086E-01 -6.77536972887194E-02 -1.39107655831647E-02 -2.42068472127188E-02 + 3.56405253880618 -1.50283608564945E-01 3.88821197655349E-02 -1.92378825213863E-01 -2.90527105694297E-01 2.15775427853434E-01 4.18617946994965E-01 1.82303508690924E-01 2.64964049800176E-02 1.33535604410894E-02 + 1.31363563226775 5.39068797289606E-01 -1.25699044360202E-01 5.91746387586808E-01 -5.18398147191831E-01 3.67414070470753E-01 5.18264995222031E-01 3.34682703085916E-01 5.92344408125691E-02 1.59429141137979E-02 + 0.48890324671371 8.02346121882746E-01 -7.57512538516891E-02 -5.49213059041492E-01 -6.26250099252499E-01 2.67796450584559E-01 -7.27741038771548E-01 9.10370319696758E-01 1.30790800128982E-01 9.99466389226907E-01 + 0.15533153369410 1.43526566604286E-01 9.87204219659982E-01 6.81269826999462E-02 -4.96100795824058E-01 -8.61325430903662E-01 1.09445043302219E-01 -1.46247176017229E-01 9.89186271006259E-01 -6.96213091339795E-03 + +O TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 + 1 + 2 0 2 5 3 3 1 + 10.27704242406505 -1.49868256024880E-01 4.87596886258794E-02 -5.53669874919871E-01 -9.24779725877624E-02 6.96521980106397E-02 1.20727677711086E-01 -6.77536972887194E-02 + 3.56405253880618 -1.50283608564945E-01 3.88821197655349E-02 -1.92378825213863E-01 -2.90527105694297E-01 2.15775427853434E-01 4.18617946994965E-01 1.82303508690924E-01 + 1.31363563226775 5.39068797289606E-01 -1.25699044360202E-01 5.91746387586808E-01 -5.18398147191831E-01 3.67414070470753E-01 5.18264995222031E-01 3.34682703085916E-01 + 0.48890324671371 8.02346121882746E-01 -7.57512538516891E-02 -5.49213059041492E-01 -6.26250099252499E-01 2.67796450584559E-01 -7.27741038771548E-01 9.10370319696758E-01 + 0.15533153369410 1.43526566604286E-01 9.87204219659982E-01 6.81269826999462E-02 -4.96100795824058E-01 -8.61325430903662E-01 1.09445043302219E-01 -1.46247176017229E-01 + +O DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 + 1 + 2 0 2 5 2 2 1 + 10.27704242406505 -1.49868256024880E-01 4.87596886258794E-02 -9.24779725877624E-02 6.96521980106397E-02 -6.77536972887194E-02 + 3.56405253880618 -1.50283608564945E-01 3.88821197655349E-02 -2.90527105694297E-01 2.15775427853434E-01 1.82303508690924E-01 + 1.31363563226775 5.39068797289606E-01 -1.25699044360202E-01 -5.18398147191831E-01 3.67414070470753E-01 3.34682703085916E-01 + 0.48890324671371 8.02346121882746E-01 -7.57512538516891E-02 -6.26250099252499E-01 2.67796450584559E-01 9.10370319696758E-01 + 0.15533153369410 1.43526566604286E-01 9.87204219659982E-01 -4.96100795824058E-01 -8.61325430903662E-01 -1.46247176017229E-01 + +############################################################################################################################# +# Fluor +############################################################################################################################# + +F TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 + 1 + 2 0 3 5 3 3 2 1 + 13.23012792425667 1.41095120428640E-01 -8.82775774552689E-03 -1.26466524078665E-01 -1.00288729731783E-01 4.19812353596362E-02 6.52126810831851E-01 4.16711284715773E-02 1.01420455638419E-02 7.14859847854791E-04 + 4.65895757436792 1.43335048965262E-01 -2.28265043911868E-02 -3.45841870112070E-01 -3.16315651405353E-01 1.15887868146056E-01 6.11959531680022E-02 5.56811622137553E-02 2.19635957033429E-03 -7.42817044405614E-03 + 1.66107055397043 -5.45747867506237E-01 -2.21552190121803E-02 -8.07858667682663E-01 -5.80372817135959E-01 2.25423260614070E-01 4.94008052273495E-01 3.10705925849884E-01 3.96294266047484E-02 1.96512201099148E-03 + 0.58284503545941 -8.13241514395457E-01 3.21197447360922E-02 4.58287380224744E-01 -6.55459714578306E-01 2.39845543847101E-01 -5.71712534263167E-01 9.38895400609295E-01 1.24384702194653E-01 9.99969286459376E-01 + 0.18405940715123 -1.85670435323358E-02 -9.98938681631198E-01 4.16733648938952E-02 -3.51321128114135E-01 -9.36197653578052E-01 9.30055726686776E-03 -1.30768419669689E-01 9.91388051836084E-01 -1.36955929432582E-03 + +F TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 + 1 + 2 0 2 5 3 3 1 + 13.23012792425667 1.41095120428640E-01 -8.82775774552689E-03 -1.26466524078665E-01 -1.00288729731783E-01 4.19812353596362E-02 6.52126810831851E-01 4.16711284715773E-02 + 4.65895757436792 1.43335048965262E-01 -2.28265043911868E-02 -3.45841870112070E-01 -3.16315651405353E-01 1.15887868146056E-01 6.11959531680022E-02 5.56811622137553E-02 + 1.66107055397043 -5.45747867506237E-01 -2.21552190121803E-02 -8.07858667682663E-01 -5.80372817135959E-01 2.25423260614070E-01 4.94008052273495E-01 3.10705925849884E-01 + 0.58284503545941 -8.13241514395457E-01 3.21197447360922E-02 4.58287380224744E-01 -6.55459714578306E-01 2.39845543847101E-01 -5.71712534263167E-01 9.38895400609295E-01 + 0.18405940715123 -1.85670435323358E-02 -9.98938681631198E-01 4.16733648938952E-02 -3.51321128114135E-01 -9.36197653578052E-01 9.30055726686776E-03 -1.30768419669689E-01 + +F DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 + 1 + 2 0 2 5 2 2 1 + 13.23012792425667 1.41095120428640E-01 -8.82775774552689E-03 -1.00288729731783E-01 4.19812353596362E-02 4.16711284715773E-02 + 4.65895757436792 1.43335048965262E-01 -2.28265043911868E-02 -3.16315651405353E-01 1.15887868146056E-01 5.56811622137553E-02 + 1.66107055397043 -5.45747867506237E-01 -2.21552190121803E-02 -5.80372817135959E-01 2.25423260614070E-01 3.10705925849884E-01 + 0.58284503545941 -8.13241514395457E-01 3.21197447360922E-02 -6.55459714578306E-01 2.39845543847101E-01 9.38895400609295E-01 + 0.18405940715123 -1.85670435323358E-02 -9.98938681631198E-01 -3.51321128114135E-01 -9.36197653578052E-01 -1.30768419669689E-01 + +############################################################################################################################# +# Neon +############################################################################################################################# + +Ne TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 + 1 + 2 0 3 5 3 3 2 1 + 23.44931735321249 4.76332486470554E-02 -3.63092067444622E-02 -9.27557218990621E-01 -4.03442616044979E-02 1.66049557593035E-02 1.61918401063789E-02 1.16046443408613E-02 -4.93866316453008E-02 1.39404146158826E-01 + 8.28086305335605 1.76176584529199E-01 -1.01904740913275E-01 -1.55894871763703E-01 -2.47391879610976E-01 1.23799056500403E-01 -8.15950337486703E-01 -2.13854322393932E-02 -1.01019074089256E-01 -1.56532937250221E-02 + 2.54586272804216 -3.68199787190082E-01 1.70229345348484E-01 -3.34621216199093E-01 -5.72032252811936E-01 2.68124119560452E-01 5.51932422869213E-01 3.77066735085585E-01 -1.92879311509821E-01 2.91977196987015E-01 + 0.79769551662061 -6.48299077415554E-01 6.21441424416916E-01 4.92340451590314E-02 -6.45839723499650E-01 3.24863391855872E-01 -1.71019763617007E-01 8.09959461963422E-01 -4.03545404616139E-01 9.24169931081605E-01 + 0.23522224983943 -6.40960301128139E-01 -7.57053228832615E-01 3.06438398847604E-02 -4.39135231734980E-01 -8.98315814285640E-01 -9.25808335497205E-03 4.48546923727582E-01 8.87301969393495E-01 -2.02436936732192E-01 + +Ne TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 + 1 + 2 0 2 5 3 3 1 + 23.44931735321249 4.76332486470554E-02 -3.63092067444622E-02 -9.27557218990621E-01 -4.03442616044979E-02 1.66049557593035E-02 1.61918401063789E-02 1.16046443408613E-02 + 8.28086305335605 1.76176584529199E-01 -1.01904740913275E-01 -1.55894871763703E-01 -2.47391879610976E-01 1.23799056500403E-01 -8.15950337486703E-01 -2.13854322393932E-02 + 2.54586272804216 -3.68199787190082E-01 1.70229345348484E-01 -3.34621216199093E-01 -5.72032252811936E-01 2.68124119560452E-01 5.51932422869213E-01 3.77066735085585E-01 + 0.79769551662061 -6.48299077415554E-01 6.21441424416916E-01 4.92340451590314E-02 -6.45839723499650E-01 3.24863391855872E-01 -1.71019763617007E-01 8.09959461963422E-01 + 0.23522224983943 -6.40960301128139E-01 -7.57053228832615E-01 3.06438398847604E-02 -4.39135231734980E-01 -8.98315814285640E-01 -9.25808335497205E-03 4.48546923727582E-01 + +Ne DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 + 1 + 2 0 2 5 2 2 1 + 23.44931735321249 4.76332486470554E-02 -3.63092067444622E-02 -4.03442616044979E-02 1.66049557593035E-02 1.16046443408613E-02 + 8.28086305335605 1.76176584529199E-01 -1.01904740913275E-01 -2.47391879610976E-01 1.23799056500403E-01 -2.13854322393932E-02 + 2.54586272804216 -3.68199787190082E-01 1.70229345348484E-01 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8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 1.47512185679806E-01 6.15517442316349E-01 + +Na TZVP-MOLOPT-PBE-GTH-q1 TZVP-MOLOPT-GGA-GTH-q1 + 1 + 2 0 1 3 3 1 + 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 8.25319840348854E-01 -9.29686125933925E-02 + 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 5.60620106436364E-01 6.69532915505373E-01 + 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 + +NA DZVP-MOLOPT-PBE-GTH-q1 DZVP-MOLOPT-GGA-GTH-q1 + 1 + 2 0 1 3 2 1 + 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 -9.29686125933925E-02 + 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 6.69532915505373E-01 + 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 7.36941322038149E-01 + +Na TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 + 1 + 2 0 2 7 4 3 1 + 23.79081214840574 7.44807862733427E-02 1.40467025541270E-02 7.35104697145907E-04 5.93623267397110E-02 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TZV2P-MOLOPT-GGA-GTH-q4 + 1 + 2 0 3 4 3 3 2 1 + 1.22572561638461 4.42121058209490E-01 -3.96859545970688E-01 -5.98696898149167E-01 1.31087356821012E-01 8.13138319797660E-02 -6.14342256229962E-01 2.70717858637866E-01 -8.38391711905273E-01 2.08218906834555E-01 + 0.42099053879393 -3.88451199997312E-01 3.23694264374270E-01 2.41707595848821E-01 -7.64556078997668E-01 -4.88986914503462E-01 2.21509411462924E-01 8.05507256291022E-01 4.64425886726687E-01 8.40563538868680E-01 + 0.16952356596164 -8.08290311232822E-01 -3.89084524937603E-01 -4.30084553073501E-01 -6.31075765457445E-01 6.12884924801084E-01 -3.92203091653796E-01 5.24573647345835E-01 -2.83585143010270E-01 4.99086031567217E-01 + 0.04752233180448 1.73611023704017E-02 -7.65726946396181E-01 6.31004547894162E-01 3.67222026729945E-03 6.15346997331359E-01 6.47837871493195E-01 5.18882413204081E-02 3.14229185551135E-02 -3.17955508785506E-02 + +Si TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 + 1 + 2 0 2 4 3 3 1 + 1.22572561638461 4.42121058209490E-01 -3.96859545970688E-01 -5.98696898149167E-01 1.31087356821012E-01 8.13138319797660E-02 -6.14342256229962E-01 2.70717858637866E-01 + 0.42099053879393 -3.88451199997312E-01 3.23694264374270E-01 2.41707595848821E-01 -7.64556078997668E-01 -4.88986914503462E-01 2.21509411462924E-01 8.05507256291022E-01 + 0.16952356596164 -8.08290311232822E-01 -3.89084524937603E-01 -4.30084553073501E-01 -6.31075765457445E-01 6.12884924801084E-01 -3.92203091653796E-01 5.24573647345835E-01 + 0.04752233180448 1.73611023704017E-02 -7.65726946396181E-01 6.31004547894162E-01 3.67222026729945E-03 6.15346997331359E-01 6.47837871493195E-01 5.18882413204081E-02 + +Si DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 + 1 + 2 0 2 4 2 2 1 + 1.22572561638461 4.42121058209490E-01 -3.96859545970688E-01 1.31087356821012E-01 8.13138319797660E-02 2.70717858637866E-01 + 0.42099053879393 -3.88451199997312E-01 3.23694264374270E-01 -7.64556078997668E-01 -4.88986914503462E-01 8.05507256291022E-01 + 0.16952356596164 -8.08290311232822E-01 -3.89084524937603E-01 -6.31075765457445E-01 6.12884924801084E-01 5.24573647345835E-01 + 0.04752233180448 1.73611023704017E-02 -7.65726946396181E-01 3.67222026729945E-03 6.15346997331359E-01 5.18882413204081E-02 + +############################################################################################################################# +# Phosphorous +############################################################################################################################# + +P TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 + 1 + 2 0 3 4 3 3 2 1 + 1.52997442810250 3.72140622491875E-01 2.94912996620757E-01 -7.17282511679776E-01 1.42007115981761E-01 1.02489790741895E-01 1.41577246248583E-01 2.58356603330289E-01 -6.28502463860785E-02 1.49619148548671E-01 + 0.57215623734269 -2.86654463183099E-01 -3.54714954358767E-01 3.00878415642023E-01 -6.90107171500210E-01 -4.44463997488106E-01 5.67445251868649E-01 7.86129849829025E-01 5.91966557211443E-01 7.85558833487888E-01 + 0.22147285204987 -8.55355955675672E-01 2.06831186295467E-02 -5.07546560722881E-01 -7.04204434492490E-01 3.54647334824100E-01 -5.96016566821706E-01 5.61466877410575E-01 -8.00245983980688E-01 5.83224077945255E-01 + 0.07588507590177 -2.18418783346870E-01 8.87003852405490E-01 3.70640615876719E-01 -8.76480763943743E-02 8.16194134769871E-01 5.50205435769641E-01 2.58269128027405E-03 7.23312297366912E-02 -1.42692341846458E-01 + +P TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 + 1 + 2 0 2 4 3 3 1 + 1.52997442810250 3.72140622491875E-01 2.94912996620757E-01 -7.17282511679776E-01 1.42007115981761E-01 1.02489790741895E-01 1.41577246248583E-01 2.58356603330289E-01 + 0.57215623734269 -2.86654463183099E-01 -3.54714954358767E-01 3.00878415642023E-01 -6.90107171500210E-01 -4.44463997488106E-01 5.67445251868649E-01 7.86129849829025E-01 + 0.22147285204987 -8.55355955675672E-01 2.06831186295467E-02 -5.07546560722881E-01 -7.04204434492490E-01 3.54647334824100E-01 -5.96016566821706E-01 5.61466877410575E-01 + 0.07588507590177 -2.18418783346870E-01 8.87003852405490E-01 3.70640615876719E-01 -8.76480763943743E-02 8.16194134769871E-01 5.50205435769641E-01 2.58269128027405E-03 + +P DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 + 1 + 2 0 2 4 2 2 1 + 1.52997442810250 3.72140622491875E-01 2.94912996620757E-01 1.42007115981761E-01 1.02489790741895E-01 2.58356603330289E-01 + 0.57215623734269 -2.86654463183099E-01 -3.54714954358767E-01 -6.90107171500210E-01 -4.44463997488106E-01 7.86129849829025E-01 + 0.22147285204987 -8.55355955675672E-01 2.06831186295467E-02 -7.04204434492490E-01 3.54647334824100E-01 5.61466877410575E-01 + 0.07588507590177 -2.18418783346870E-01 8.87003852405490E-01 -8.76480763943743E-02 8.16194134769871E-01 2.58269128027405E-03 + +############################################################################################################################# +# Sulfur +############################################################################################################################# + +S TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 + 1 + 2 0 3 4 3 3 2 1 + 1.90928473004308 3.15669989593405E-01 -1.65456324788273E-01 3.10548000189879E-01 2.12914054759076E-01 1.55419933935669E-01 -7.11939992762134E-01 7.69801068642102E-02 -1.88997576689492E-01 -1.06596717424030E-01 + 1.19506924590343 -6.18859553620396E-02 -9.38673161414144E-02 -9.35734177878882E-01 -3.46018377109546E-01 -2.07811881091118E-01 5.31802271666964E-01 3.74453729277594E-01 9.11097678000808E-01 4.72918833714747E-01 + 0.37255650459583 -7.61235407877732E-01 5.43670742015259E-01 1.15196623983730E-01 -8.19216679563436E-01 -3.21721314227604E-01 -4.50938487460970E-01 8.99702285348994E-01 -3.66075556598410E-01 8.72423546594614E-01 + 0.11964558871342 -5.63065928637358E-01 -8.17456577332731E-01 1.21207366732185E-01 -4.04750441523642E-01 9.10579080686827E-01 8.35599849337089E-02 2.10699467287116E-01 1.30239782017600E-02 6.21455702329570E-02 + +S TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 + 1 + 2 0 2 4 3 3 1 + 1.90928473004308 3.15669989593405E-01 -1.65456324788273E-01 3.10548000189879E-01 2.12914054759076E-01 1.55419933935669E-01 -7.11939992762134E-01 7.69801068642102E-02 + 1.19506924590343 -6.18859553620396E-02 -9.38673161414144E-02 -9.35734177878882E-01 -3.46018377109546E-01 -2.07811881091118E-01 5.31802271666964E-01 3.74453729277594E-01 + 0.37255650459583 -7.61235407877732E-01 5.43670742015259E-01 1.15196623983730E-01 -8.19216679563436E-01 -3.21721314227604E-01 -4.50938487460970E-01 8.99702285348994E-01 + 0.11964558871342 -5.63065928637358E-01 -8.17456577332731E-01 1.21207366732185E-01 -4.04750441523642E-01 9.10579080686827E-01 8.35599849337089E-02 2.10699467287116E-01 + +S DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 + 1 + 2 0 2 4 2 2 1 + 1.90928473004308 3.15669989593405E-01 -1.65456324788273E-01 2.12914054759076E-01 1.55419933935669E-01 7.69801068642102E-02 + 1.19506924590343 -6.18859553620396E-02 -9.38673161414144E-02 -3.46018377109546E-01 -2.07811881091118E-01 3.74453729277594E-01 + 0.37255650459583 -7.61235407877732E-01 5.43670742015259E-01 -8.19216679563436E-01 -3.21721314227604E-01 8.99702285348994E-01 + 0.11964558871342 -5.63065928637358E-01 -8.17456577332731E-01 -4.04750441523642E-01 9.10579080686827E-01 2.10699467287116E-01 + +############################################################################################################################# +# Chlor +############################################################################################################################# + +Cl TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 + 1 + 2 0 3 4 3 3 2 1 + 1.99824811943664 4.33846894941631E-01 3.07041170622732E-01 1.75957585523757E-02 3.45339975324402E-01 1.79965250304009E-01 -3.72667358036020E-01 9.05635141754461E-02 -2.17425270215822E-01 -1.43769165568981E-01 + 1.50363082119869 -3.38194302379175E-01 -3.89997660747777E-02 -9.17322433894228E-01 -4.97369383451272E-01 -2.01781984518266E-01 -8.34831128966391E-01 2.85556761650639E-01 9.18680132432250E-01 4.08136672326571E-01 + 0.40650884550636 -5.13548002397481E-01 -6.29188376955880E-01 3.25113335470044E-01 -6.70835040884209E-01 -3.34082727506389E-01 4.03493031418157E-01 9.41536415237722E-01 -2.84903780503556E-01 9.00979681734397E-01 + 0.12853799110242 -6.58536206158268E-01 7.12970352884578E-01 2.29153356193791E-01 -4.28187278851352E-01 9.02931487206409E-01 3.70054044720501E-02 1.54158245180379E-01 1.66081010355251E-01 3.14721596903698E-02 + +Cl TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 + 1 + 2 0 2 4 3 3 1 + 1.99824811943664 4.33846894941631E-01 3.07041170622732E-01 1.75957585523757E-02 3.45339975324402E-01 1.79965250304009E-01 -3.72667358036020E-01 9.05635141754461E-02 + 1.50363082119869 -3.38194302379175E-01 -3.89997660747777E-02 -9.17322433894228E-01 -4.97369383451272E-01 -2.01781984518266E-01 -8.34831128966391E-01 2.85556761650639E-01 + 0.40650884550636 -5.13548002397481E-01 -6.29188376955880E-01 3.25113335470044E-01 -6.70835040884209E-01 -3.34082727506389E-01 4.03493031418157E-01 9.41536415237722E-01 + 0.12853799110242 -6.58536206158268E-01 7.12970352884578E-01 2.29153356193791E-01 -4.28187278851352E-01 9.02931487206409E-01 3.70054044720501E-02 1.54158245180379E-01 + +Cl DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 + 1 + 2 0 2 4 2 2 1 + 1.99824811943664 4.33846894941631E-01 3.07041170622732E-01 3.45339975324402E-01 1.79965250304009E-01 9.05635141754461E-02 + 1.50363082119869 -3.38194302379175E-01 -3.89997660747777E-02 -4.97369383451272E-01 -2.01781984518266E-01 2.85556761650639E-01 + 0.40650884550636 -5.13548002397481E-01 -6.29188376955880E-01 -6.70835040884209E-01 -3.34082727506389E-01 9.41536415237722E-01 + 0.12853799110242 -6.58536206158268E-01 7.12970352884578E-01 -4.28187278851352E-01 9.02931487206409E-01 1.54158245180379E-01 + +############################################################################################################################# +# Argon +############################################################################################################################# + +Ar TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 + 1 + 2 0 3 5 3 3 2 1 + 24.19812352591251 9.66820357010389E-04 -4.97869083544729E-03 -9.19138643267803E-02 4.25519352514096E-03 -4.17349096362779E-04 -8.82295125160321E-01 1.43223435245822E-02 -4.90925898357052E-01 2.63358635224303E-02 + 2.28358816639044 3.18662421514700E-01 4.61064710060886E-01 -4.29833947581185E-02 2.48743502651932E-01 -2.68239513806409E-01 1.04667391945345E-02 -3.37302135370631E-01 -4.67680938677734E-01 1.13570884698096E-01 + 1.67494008137116 -2.51746806656682E-01 -2.91738796495174E-01 -8.93947774205297E-01 -3.99031269292918E-01 4.01932921304351E-01 -3.72811865050587E-01 7.40148509151910E-01 -1.72693043837454E-01 2.06814751541608E-01 + 0.45680390084308 -3.59630721232077E-01 -6.42914353656466E-01 4.31391849597119E-01 -4.72198785688915E-01 5.69285810558750E-01 2.86683666461342E-01 5.49128435452556E-01 1.97685305974344E-01 9.58995224662723E-01 + 0.14119791024647 -8.40084886221056E-01 5.37535258616653E-01 6.68035808483124E-02 -7.45594337516661E-01 -6.65139821181119E-01 1.64179216331268E-02 -1.91468759143650E-01 6.86559490744845E-01 -1.54802758568107E-01 + +Ar TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 + 1 + 2 0 2 5 3 3 1 + 24.19812352591251 9.66820357010389E-04 -4.97869083544729E-03 -9.19138643267803E-02 4.25519352514096E-03 -4.17349096362779E-04 -8.82295125160321E-01 1.43223435245822E-02 + 2.28358816639044 3.18662421514700E-01 4.61064710060886E-01 -4.29833947581185E-02 2.48743502651932E-01 -2.68239513806409E-01 1.04667391945345E-02 -3.37302135370631E-01 + 1.67494008137116 -2.51746806656682E-01 -2.91738796495174E-01 -8.93947774205297E-01 -3.99031269292918E-01 4.01932921304351E-01 -3.72811865050587E-01 7.40148509151910E-01 + 0.45680390084308 -3.59630721232077E-01 -6.42914353656466E-01 4.31391849597119E-01 -4.72198785688915E-01 5.69285810558750E-01 2.86683666461342E-01 5.49128435452556E-01 + 0.14119791024647 -8.40084886221056E-01 5.37535258616653E-01 6.68035808483124E-02 -7.45594337516661E-01 -6.65139821181119E-01 1.64179216331268E-02 -1.91468759143650E-01 + +Ar DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 + 1 + 2 0 2 5 2 2 1 + 24.19812352591251 9.66820357010389E-04 -4.97869083544729E-03 4.25519352514096E-03 -4.17349096362779E-04 1.43223435245822E-02 + 2.28358816639044 3.18662421514700E-01 4.61064710060886E-01 2.48743502651932E-01 -2.68239513806409E-01 -3.37302135370631E-01 + 1.67494008137116 -2.51746806656682E-01 -2.91738796495174E-01 -3.99031269292918E-01 4.01932921304351E-01 7.40148509151910E-01 + 0.45680390084308 -3.59630721232077E-01 -6.42914353656466E-01 -4.72198785688915E-01 5.69285810558750E-01 5.49128435452556E-01 + 0.14119791024647 -8.40084886221056E-01 5.37535258616653E-01 -7.45594337516661E-01 -6.65139821181119E-01 -1.91468759143650E-01 + +############################################################################################################################# +# Potassium +############################################################################################################################# + +K TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 + 1 + 2 0 2 6 4 3 2 + 2.48747977586520 -4.04541449491646E-01 3.96810704822150E-01 4.38515247662444E-01 2.43235047279681E-01 5.73885817114187E-01 -1.38106310654091E-01 -9.39036120824994E-02 -7.07537555299719E-02 -5.13413185409032E-02 + 2.27394291855764 2.40062434349072E-01 -3.01093053424306E-01 -4.05959872277501E-01 6.22226509398589E-01 -6.58998983969840E-01 1.41212069969661E-01 -1.72824773279990E-02 2.65151738814355E-01 -1.24131758354338E-01 + 0.70553141160975 1.65018427547841E-01 -2.24132654574817E-01 -2.34500961442699E-01 -6.69419824548849E-01 -3.72473022526282E-01 2.30507363292612E-02 -3.25276102788827E-01 3.71935448527667E-01 -4.27349574075392E-01 + 0.27115084058935 -4.39965204747534E-02 -2.49999696936685E-01 -1.48434991047682E-01 3.13550775457242E-01 -2.46890361973185E-01 1.42359493137757E-02 1.81113853127736E-01 4.74790700382168E-01 -4.98214957134785E-01 + 0.09276063298934 7.63919901792343E-01 -8.51616896026069E-02 6.25087992363735E-01 7.85794209501056E-02 3.81680041314524E-02 3.70351684168966E-01 8.52536292389097E-01 6.25759917032562E-01 2.10680045529010E-01 + 0.03061539107740 4.07401339785384E-01 7.94919133640030E-01 -4.18500076446565E-01 3.25448473770435E-02 1.87690191958470E-01 9.07243864452896E-01 -3.54201252022712E-01 4.11522539694565E-01 7.11845132046993E-01 + +K TZVP-MOLOPT-PBE-GTH-q9 TZVP-MOLOPT-GGA-GTH-q9 + 1 + 2 0 2 6 4 3 1 + 2.48747977586520 -4.04541449491646E-01 3.96810704822150E-01 4.38515247662444E-01 2.43235047279681E-01 5.73885817114187E-01 -1.38106310654091E-01 -9.39036120824994E-02 -7.07537555299719E-02 + 2.27394291855764 2.40062434349072E-01 -3.01093053424306E-01 -4.05959872277501E-01 6.22226509398589E-01 -6.58998983969840E-01 1.41212069969661E-01 -1.72824773279990E-02 2.65151738814355E-01 + 0.70553141160975 1.65018427547841E-01 -2.24132654574817E-01 -2.34500961442699E-01 -6.69419824548849E-01 -3.72473022526282E-01 2.30507363292612E-02 -3.25276102788827E-01 3.71935448527667E-01 + 0.27115084058935 -4.39965204747534E-02 -2.49999696936685E-01 -1.48434991047682E-01 3.13550775457242E-01 -2.46890361973185E-01 1.42359493137757E-02 1.81113853127736E-01 4.74790700382168E-01 + 0.09276063298934 7.63919901792343E-01 -8.51616896026069E-02 6.25087992363735E-01 7.85794209501056E-02 3.81680041314524E-02 3.70351684168966E-01 8.52536292389097E-01 6.25759917032562E-01 + 0.03061539107740 4.07401339785384E-01 7.94919133640030E-01 -4.18500076446565E-01 3.25448473770435E-02 1.87690191958470E-01 9.07243864452896E-01 -3.54201252022712E-01 4.11522539694565E-01 + +K DZVP-MOLOPT-PBE-GTH-q9 DZVP-MOLOPT-GGA-GTH-q9 + 1 + 2 0 2 6 3 2 1 + 2.48747977586520 -4.04541449491646E-01 3.96810704822150E-01 4.38515247662444E-01 5.73885817114187E-01 -1.38106310654091E-01 -7.07537555299719E-02 + 2.27394291855764 2.40062434349072E-01 -3.01093053424306E-01 -4.05959872277501E-01 -6.58998983969840E-01 1.41212069969661E-01 2.65151738814355E-01 + 0.70553141160975 1.65018427547841E-01 -2.24132654574817E-01 -2.34500961442699E-01 -3.72473022526282E-01 2.30507363292612E-02 3.71935448527667E-01 + 0.27115084058935 -4.39965204747534E-02 -2.49999696936685E-01 -1.48434991047682E-01 -2.46890361973185E-01 1.42359493137757E-02 4.74790700382168E-01 + 0.09276063298934 7.63919901792343E-01 -8.51616896026069E-02 6.25087992363735E-01 3.81680041314524E-02 3.70351684168966E-01 6.25759917032562E-01 + 0.03061539107740 4.07401339785384E-01 7.94919133640030E-01 -4.18500076446565E-01 1.87690191958470E-01 9.07243864452896E-01 4.11522539694565E-01 + + +############################################################################################################################# +# Calcium 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4.22089027931826E-01 -1.94739311960493E-01 2.91217725715349E-01 + 0.68597627400877 4.83005956888190E-01 7.24720433045942E-01 3.70600378058847E-01 3.08568055389395E-01 6.76619426240046E-01 -4.63013091625028E-01 4.20724417166293E-01 + 0.24723511439051 -7.42985846277408E-01 6.73078158546663E-02 4.01007488143952E-01 4.38456529875367E-01 3.94892727309308E-01 6.74676275935582E-02 6.95469493933522E-01 + 0.05478691422624 3.67406715132210E-01 -6.29070848663267E-01 6.80057166683581E-01 7.53327501451337E-02 4.34829652579819E-01 8.61096860645334E-01 4.98160683557110E-01 + +Ca DZVP-MOLOPT-PBE-GTH-q10 DZVP-MOLOPT-GGA-GTH-q10 + 1 + 2 0 2 6 3 2 1 + 9.79125362187315 -2.29474955896146E-02 1.20990089869769E-02 3.54534324945803E-02 -1.04631435944225E-02 6.36526268912599E-03 -5.73856376289723E-03 + 3.44709760414526 1.93326463060225E-01 -2.56207128784292E-01 -4.30965169118858E-01 -1.37478850430931E-01 4.01905039223627E-02 7.94253503672847E-02 + 1.83871973182204 -2.04420827325679E-01 9.34416414362247E-02 2.28872631409095E-01 4.22089027931826E-01 -1.94739311960493E-01 2.91217725715349E-01 + 0.68597627400877 4.83005956888190E-01 7.24720433045942E-01 3.70600378058847E-01 6.76619426240046E-01 -4.63013091625028E-01 4.20724417166293E-01 + 0.24723511439051 -7.42985846277408E-01 6.73078158546663E-02 4.01007488143952E-01 3.94892727309308E-01 6.74676275935582E-02 6.95469493933522E-01 + 0.05478691422624 3.67406715132210E-01 -6.29070848663267E-01 6.80057166683581E-01 4.34829652579819E-01 8.61096860645334E-01 4.98160683557110E-01 + +############################################################################################################################# +# Scandium +############################################################################################################################# + +Sc TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 + 1 + 2 0 3 6 4 3 3 2 + 7.68617053468943 8.06930183293552E-03 -2.62951516575970E-04 -5.72827528962816E-03 7.73771492523287E-02 -1.27751553534965E-01 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2.54146529924411E-01 7.58583897063157E-01 5.60635858705783E-01 3.20226794355580E-02 7.58278579196742E-01 6.06459334873215E-01 -1.51971439197939E-01 + +Sc DZVP-MOLOPT-PBE-GTH-q11 DZVP-MOLOPT-GGA-GTH-q11 + 1 + 2 0 3 6 3 2 2 1 + 7.68617053468943 8.06930183293552E-03 -2.62951516575970E-04 -5.72827528962816E-03 -1.27751553534965E-01 3.62892038278951E-02 7.89318488556833E-02 -2.65687554159233E-02 3.90229330021353E-03 + 3.41166750466188 4.32428743503191E-01 7.45801572865523E-02 -2.37178571728918E-01 8.49556349410204E-02 -3.17062163358727E-02 2.76937681684459E-01 -8.88026931882877E-02 -1.63868040320223E-02 + 1.38844133752688 -4.75038713109880E-01 3.11859431297560E-02 3.42441231893845E-01 6.56837025444604E-01 -2.42507939356112E-01 4.76654608336185E-01 -1.48062549247170E-01 -8.22888525622259E-02 + 0.53810669356660 -2.87392584435197E-01 3.54410272839069E-01 5.97818351346859E-01 6.24779690005724E-01 -2.94570324713192E-01 6.70737613813119E-01 -2.95227273814604E-01 -6.12669841727760E-01 + 0.18489466702874 -4.54734749778551E-01 -7.85950296349761E-01 -1.62690555086824E-01 3.00145103158436E-01 5.25971961035273E-01 4.88836649065298E-01 5.54382645431792E-01 -7.71028622173001E-01 + 0.05098319348379 -5.45802435834236E-01 5.00140638341437E-01 -6.65276270997491E-01 2.54146529924411E-01 7.58583897063157E-01 3.20226794355580E-02 7.58278579196742E-01 -1.51971439197939E-01 + +############################################################################################################################# +# Titanium +############################################################################################################################# + +Ti TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 + 1 + 2 0 3 6 4 3 3 2 + 7.52813617037931 9.78819669604660E-03 -2.58235426060033E-02 4.91109877271473E-03 -2.34642738248068E-02 -1.59869630500330E-01 2.05005669785179E-02 2.94208497398415E-02 9.77852246558982E-02 -4.24013091105036E-02 5.42049793261881E-02 7.51331994327965E-03 -2.62411570945348E-02 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2.73084494087093E-01 -7.59800304299479E-02 3.76862718630841E-01 -9.47795760440491E-02 -1.02004736424756E-01 + 1.68083261404695 -6.88387993660475E-01 -4.91597327895646E-01 -4.95888273545769E-02 7.10399487584923E-01 -4.20529320874721E-01 6.01640518399405E-01 -1.20438665925877E-01 -4.55987553880697E-02 + 0.62762838600659 -1.99662112058069E-01 -4.36946093666132E-01 2.91505451921794E-02 5.04636603835451E-01 -4.52199661388643E-02 6.07151975327814E-01 -5.39846387190611E-02 -8.03498860721244E-01 + 0.20915226996615 -3.88689442045788E-01 5.35309651223154E-01 -7.12067911586812E-01 3.08571924720631E-01 7.09097021099525E-01 2.61436415545533E-01 6.98184654180600E-01 -5.77395919960821E-01 + 0.05908643708107 -4.94815335265888E-01 5.14636024992932E-01 6.89400282270859E-01 2.25432062925338E-01 5.58764229949121E-01 -4.66382916398509E-02 6.96187285467859E-01 -7.62088207077320E-02 + +############################################################################################################################# +# Iron +############################################################################################################################# + +Fe TZV2P-MOLOPT-PBE-GTH-q16 TZV2P-MOLOPT-GGA-GTH-q16 + 1 + 2 0 3 6 4 3 3 2 + 8.43104761335522 -1.79146379436825E-01 -4.76936872452124E-02 -4.01140952923715E-02 3.36584559647269E-01 -1.07414592649052E-01 -2.92678069498313E-02 2.58197543217107E-02 1.87833758037925E-01 -7.49839958517680E-02 5.38293460842007E-02 -3.19559322413517E-02 2.13738120076966E-02 + 4.91235622506683 -3.01481979984569E-01 -7.98704764114657E-02 -1.51913022631677E-01 2.72942509428693E-01 1.93370505146955E-01 1.47926873641713E-02 -6.39824118535861E-03 3.22029325756076E-01 -8.11304909855281E-02 1.27806520274664E-01 4.63023858707314E-02 -4.31222675323521E-02 + 2.20583190310894 6.94237497919697E-01 9.79133425900441E-02 1.95235907297239E-01 -4.08563651468864E-01 7.67363088245349E-01 1.37007305042960E-02 2.95020118924704E-02 5.40824382984301E-01 -3.60923877130243E-01 3.71115088426551E-01 -1.27278103345269E-01 1.23464653142836E-01 + 0.87239412493975 6.23725236813312E-01 -2.26214105587703E-01 -3.85779918474394E-01 6.20282335568295E-01 5.97224482831072E-01 -3.63352353140361E-02 9.25437757256790E-02 5.72085974464571E-01 -1.36820977977904E-01 1.68523249738004E-02 -4.47303360116473E-01 4.33297274672276E-01 + 0.30308466691437 7.50033748960948E-02 2.98115971717021E-01 7.97470670068009E-01 5.05083840616747E-01 5.64213945312189E-02 7.03040306017574E-01 -7.03948563985730E-01 4.64263087412804E-01 3.89397135904503E-01 -7.47525183509293E-01 -5.40829270812077E-01 5.31805832758338E-01 + 0.09488269803889 1.97689068446640E-02 9.17449204249466E-01 -3.90398025480121E-01 7.36824374055821E-02 -4.86146806028915E-02 7.09331333475360E-01 7.03074749175122E-01 1.60318442329450E-01 8.28962658537984E-01 5.32882337087615E-01 6.98611906373979E-01 7.15455196104715E-01 + +Fe TZVP-MOLOPT-PBE-GTH-q16 TZVP-MOLOPT-GGA-GTH-q16 + 1 + 2 0 3 6 4 3 3 1 + 8.43104761335522 -1.79146379436825E-01 -4.76936872452124E-02 -4.01140952923715E-02 3.36584559647269E-01 -1.07414592649052E-01 -2.92678069498313E-02 2.58197543217107E-02 1.87833758037925E-01 -7.49839958517680E-02 5.38293460842007E-02 -3.19559322413517E-02 + 4.91235622506683 -3.01481979984569E-01 -7.98704764114657E-02 -1.51913022631677E-01 2.72942509428693E-01 1.93370505146955E-01 1.47926873641713E-02 -6.39824118535861E-03 3.22029325756076E-01 -8.11304909855281E-02 1.27806520274664E-01 4.63023858707314E-02 + 2.20583190310894 6.94237497919697E-01 9.79133425900441E-02 1.95235907297239E-01 -4.08563651468864E-01 7.67363088245349E-01 1.37007305042960E-02 2.95020118924704E-02 5.40824382984301E-01 -3.60923877130243E-01 3.71115088426551E-01 -1.27278103345269E-01 + 0.87239412493975 6.23725236813312E-01 -2.26214105587703E-01 -3.85779918474394E-01 6.20282335568295E-01 5.97224482831072E-01 -3.63352353140361E-02 9.25437757256790E-02 5.72085974464571E-01 -1.36820977977904E-01 1.68523249738004E-02 -4.47303360116473E-01 + 0.30308466691437 7.50033748960948E-02 2.98115971717021E-01 7.97470670068009E-01 5.05083840616747E-01 5.64213945312189E-02 7.03040306017574E-01 -7.03948563985730E-01 4.64263087412804E-01 3.89397135904503E-01 -7.47525183509293E-01 -5.40829270812077E-01 + 0.09488269803889 1.97689068446640E-02 9.17449204249466E-01 -3.90398025480121E-01 7.36824374055821E-02 -4.86146806028915E-02 7.09331333475360E-01 7.03074749175122E-01 1.60318442329450E-01 8.28962658537984E-01 5.32882337087615E-01 6.98611906373979E-01 + +Fe DZVP-MOLOPT-PBE-GTH-q16 DZVP-MOLOPT-GGA-GTH-q16 + 1 + 2 0 3 6 3 2 2 1 + 8.43104761335522 -1.79146379436825E-01 -4.76936872452124E-02 -4.01140952923715E-02 -1.07414592649052E-01 -2.92678069498313E-02 1.87833758037925E-01 -7.49839958517680E-02 -3.19559322413517E-02 + 4.91235622506683 -3.01481979984569E-01 -7.98704764114657E-02 -1.51913022631677E-01 1.93370505146955E-01 1.47926873641713E-02 3.22029325756076E-01 -8.11304909855281E-02 4.63023858707314E-02 + 2.20583190310894 6.94237497919697E-01 9.79133425900441E-02 1.95235907297239E-01 7.67363088245349E-01 1.37007305042960E-02 5.40824382984301E-01 -3.60923877130243E-01 -1.27278103345269E-01 + 0.87239412493975 6.23725236813312E-01 -2.26214105587703E-01 -3.85779918474394E-01 5.97224482831072E-01 -3.63352353140361E-02 5.72085974464571E-01 -1.36820977977904E-01 -4.47303360116473E-01 + 0.30308466691437 7.50033748960948E-02 2.98115971717021E-01 7.97470670068009E-01 5.64213945312189E-02 7.03040306017574E-01 4.64263087412804E-01 3.89397135904503E-01 -5.40829270812077E-01 + 0.09488269803889 1.97689068446640E-02 9.17449204249466E-01 -3.90398025480121E-01 -4.86146806028915E-02 7.09331333475360E-01 1.60318442329450E-01 8.28962658537984E-01 6.98611906373979E-01 + +############################################################################################################################# +# Cobalt +############################################################################################################################# + +Co TZV2P-MOLOPT-PBE-GTH-q17 TZV2P-MOLOPT-GGA-GTH-q17 + 1 + 2 0 3 6 4 3 3 2 + 15.00154284460954 -2.53503186716526E-01 -1.19032703639895E-01 9.13017977384246E-01 2.12784770458285E-02 1.27816301375461E-02 9.71288412335750E-03 -2.09838203199632E-02 1.86472101094259E-02 -5.95783807490221E-02 -4.65052477077746E-01 -6.47920196934969E-03 -1.49292740458480E-01 + 6.41468577143799 3.92226248359236E-01 1.71959343853661E-01 1.22869268595973E-01 8.04848071658007E-01 -5.37474875200477E-02 -5.35804372749676E-02 4.71023586250340E-02 4.16854714585579E-01 -2.51635132332927E-01 4.26846691808978E-01 2.61678503246504E-03 1.63448331623777E-01 + 2.35197007042779 -5.39425443349975E-01 -3.59007640517106E-01 -3.77128919891866E-01 2.96834414424556E-01 -8.00535998145371E-01 -2.95729424947171E-01 7.63986129042147E-02 5.83501337241014E-01 -3.88562862028824E-01 -3.22797432427850E-01 -4.02559297174249E-02 3.99943848497942E-02 + 0.84393804193608 -2.31302495003818E-01 -6.26435374724902E-01 7.90756201828736E-02 2.10679408390788E-01 -4.61652928929955E-01 -2.35459836302695E-01 -8.23429003381361E-02 5.46673933100044E-01 -5.79262747370876E-02 2.18403733210909E-01 -3.00356815098012E-01 -2.01421506599197E-01 + 0.30095668687951 -3.96125717936588E-01 3.97762924261859E-01 -4.07754876546612E-02 4.46158584638665E-01 -3.23674360971427E-01 7.52761259065065E-01 -5.70468911961040E-01 4.12356412119511E-01 7.28408820755284E-01 -4.08897373399565E-01 -9.30449583407586E-01 -1.43724668030757E-01 + 0.09303673844269 -5.29621059705446E-01 5.26059018506347E-01 3.40514241741052E-02 -1.42171876999492E-01 -1.95451872464388E-01 5.36179126955658E-01 8.11966234700028E-01 1.28531778847533E-01 4.98211015048909E-01 5.31443938924931E-01 -2.05864005744930E-01 9.42427379799126E-01 + +Co TZVP-MOLOPT-PBE-GTH-q17 TZVP-MOLOPT-GGA-GTH-q17 + 1 + 2 0 3 6 4 3 3 1 + 15.00154284460954 -2.53503186716526E-01 -1.19032703639895E-01 9.13017977384246E-01 2.12784770458285E-02 1.27816301375461E-02 9.71288412335750E-03 -2.09838203199632E-02 1.86472101094259E-02 -5.95783807490221E-02 -4.65052477077746E-01 -6.47920196934969E-03 + 6.41468577143799 3.92226248359236E-01 1.71959343853661E-01 1.22869268595973E-01 8.04848071658007E-01 -5.37474875200477E-02 -5.35804372749676E-02 4.71023586250340E-02 4.16854714585579E-01 -2.51635132332927E-01 4.26846691808978E-01 2.61678503246504E-03 + 2.35197007042779 -5.39425443349975E-01 -3.59007640517106E-01 -3.77128919891866E-01 2.96834414424556E-01 -8.00535998145371E-01 -2.95729424947171E-01 7.63986129042147E-02 5.83501337241014E-01 -3.88562862028824E-01 -3.22797432427850E-01 -4.02559297174249E-02 + 0.84393804193608 -2.31302495003818E-01 -6.26435374724902E-01 7.90756201828736E-02 2.10679408390788E-01 -4.61652928929955E-01 -2.35459836302695E-01 -8.23429003381361E-02 5.46673933100044E-01 -5.79262747370876E-02 2.18403733210909E-01 -3.00356815098012E-01 + 0.30095668687951 -3.96125717936588E-01 3.97762924261859E-01 -4.07754876546612E-02 4.46158584638665E-01 -3.23674360971427E-01 7.52761259065065E-01 -5.70468911961040E-01 4.12356412119511E-01 7.28408820755284E-01 -4.08897373399565E-01 -9.30449583407586E-01 + 0.09303673844269 -5.29621059705446E-01 5.26059018506347E-01 3.40514241741052E-02 -1.42171876999492E-01 -1.95451872464388E-01 5.36179126955658E-01 8.11966234700028E-01 1.28531778847533E-01 4.98211015048909E-01 5.31443938924931E-01 -2.05864005744930E-01 + +Co DZVP-MOLOPT-PBE-GTH-q17 DZVP-MOLOPT-GGA-GTH-q17 + 1 + 2 0 3 6 3 2 2 1 + 15.00154284460954 -2.53503186716526E-01 -1.19032703639895E-01 9.13017977384246E-01 1.27816301375461E-02 9.71288412335750E-03 1.86472101094259E-02 -5.95783807490221E-02 -6.47920196934969E-03 + 6.41468577143799 3.92226248359236E-01 1.71959343853661E-01 1.22869268595973E-01 -5.37474875200477E-02 -5.35804372749676E-02 4.16854714585579E-01 -2.51635132332927E-01 2.61678503246504E-03 + 2.35197007042779 -5.39425443349975E-01 -3.59007640517106E-01 -3.77128919891866E-01 -8.00535998145371E-01 -2.95729424947171E-01 5.83501337241014E-01 -3.88562862028824E-01 -4.02559297174249E-02 + 0.84393804193608 -2.31302495003818E-01 -6.26435374724902E-01 7.90756201828736E-02 -4.61652928929955E-01 -2.35459836302695E-01 5.46673933100044E-01 -5.79262747370876E-02 -3.00356815098012E-01 + 0.30095668687951 -3.96125717936588E-01 3.97762924261859E-01 -4.07754876546612E-02 -3.23674360971427E-01 7.52761259065065E-01 4.12356412119511E-01 7.28408820755284E-01 -9.30449583407586E-01 + 0.09303673844269 -5.29621059705446E-01 5.26059018506347E-01 3.40514241741052E-02 -1.95451872464388E-01 5.36179126955658E-01 1.28531778847533E-01 4.98211015048909E-01 -2.05864005744930E-01 + +############################################################################################################################# +# Nickel 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6.94523681159656E-01 -3.27808046143358E-01 8.93294520205134E-01 -1.35090252899644E-01 + 0.15745703748705 -8.26716943904166E-01 2.37442900862471E-02 -5.51120705488657E-01 -7.36191953337155E-01 3.01123009465079E-01 -5.55534790812524E-01 -1.38575446856837E-01 5.57839790724372E-01 3.35789566698670E-02 4.07171709684337E-01 2.08843999972343E-02 + 0.05692267130844 -2.88855442630589E-01 8.27121240422123E-01 4.30831913119916E-01 -5.55101142265710E-01 -7.80864171135513E-01 2.58336073857382E-01 -4.97947071392160E-02 2.53060753645856E-01 9.40614179144279E-01 1.37326888851730E-01 9.74514825841937E-01 + +Ga TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 + 1 + 2 0 3 6 3 3 3 1 + 6.93181143582740 -5.25922004285201E-03 6.86030052979046E-03 5.45799305734851E-02 -2.51331077687526E-03 5.10623534859551E-04 -4.63336793644087E-02 -4.92181309641249E-01 -1.49915748612712E-01 2.40399897901210E-02 3.13911188209039E-05 + 3.01656447397946 -1.48615548285917E-02 -4.82983759170633E-02 1.28377511672657E-01 2.02987429358091E-02 -2.13010036960508E-02 -2.97785043248825E-03 -6.10380904630582E-01 -2.58289780414473E-01 3.77259928710156E-02 5.55521291693774E-04 + 1.10154483600156 4.01248950871096E-01 3.52468529188874E-01 -6.57157294197949E-01 1.33450451355874E-01 -1.72653030419605E-01 -6.01146571022102E-01 -4.80974524787380E-01 -2.30702268754674E-01 6.82505157354741E-02 1.31822285722899E-01 + 0.40429913834530 -2.68052946527183E-01 -4.34387846771425E-01 2.43586467146430E-01 -3.62845354157947E-01 5.18953771543878E-01 5.10989913650521E-01 -3.63556802820521E-01 6.94523681159656E-01 -3.27808046143358E-01 8.93294520205134E-01 + 0.15745703748705 -8.26716943904166E-01 2.37442900862471E-02 -5.51120705488657E-01 -7.36191953337155E-01 3.01123009465079E-01 -5.55534790812524E-01 -1.38575446856837E-01 5.57839790724372E-01 3.35789566698670E-02 4.07171709684337E-01 + 0.05692267130844 -2.88855442630589E-01 8.27121240422123E-01 4.30831913119916E-01 -5.55101142265710E-01 -7.80864171135513E-01 2.58336073857382E-01 -4.97947071392160E-02 2.53060753645856E-01 9.40614179144279E-01 1.37326888851730E-01 + +Ga DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 + 1 + 2 0 3 6 2 2 2 1 + 6.93181143582740 -5.25922004285201E-03 6.86030052979046E-03 -2.51331077687526E-03 5.10623534859551E-04 -4.92181309641249E-01 -1.49915748612712E-01 3.13911188209039E-05 + 3.01656447397946 -1.48615548285917E-02 -4.82983759170633E-02 2.02987429358091E-02 -2.13010036960508E-02 -6.10380904630582E-01 -2.58289780414473E-01 5.55521291693774E-04 + 1.10154483600156 4.01248950871096E-01 3.52468529188874E-01 1.33450451355874E-01 -1.72653030419605E-01 -4.80974524787380E-01 -2.30702268754674E-01 1.31822285722899E-01 + 0.40429913834530 -2.68052946527183E-01 -4.34387846771425E-01 -3.62845354157947E-01 5.18953771543878E-01 -3.63556802820521E-01 6.94523681159656E-01 8.93294520205134E-01 + 0.15745703748705 -8.26716943904166E-01 2.37442900862471E-02 -7.36191953337155E-01 3.01123009465079E-01 -1.38575446856837E-01 5.57839790724372E-01 4.07171709684337E-01 + 0.05692267130844 -2.88855442630589E-01 8.27121240422123E-01 -5.55101142265710E-01 -7.80864171135513E-01 -4.97947071392160E-02 2.53060753645856E-01 1.37326888851730E-01 + +############################################################################################################################# +# Germanium +############################################################################################################################# + +Ge TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 + 1 + 2 0 3 4 3 3 2 1 + 2.75634750692346 -1.35663467982335E-01 7.42577083943597E-02 -1.69022546566502E-01 2.55337916519758E-02 -3.66030626613527E-02 -9.87638651632261E-01 -9.13350282127073E-02 2.37342867284996E-02 -2.14256821840771E-01 + 1.59915059348334 4.57537963962234E-01 -2.43935712531876E-01 8.24780370035615E-01 7.66427811503873E-02 1.10474344837071E-02 1.51494766518110E-01 1.68603306822173E-01 -5.42081305680488E-02 3.54549390191582E-01 + 0.28646377847345 -7.18038148621085E-01 4.38573211544919E-01 5.38961191892647E-01 -9.64496014019312E-01 2.51993255279016E-01 -2.27592226597499E-02 9.52370529312863E-01 -2.29973919719110E-01 9.05149567293392E-01 + 0.08261929458830 -5.06631673025982E-01 -8.61762553729715E-01 2.62593524243381E-02 -2.51438558145459E-01 -9.66973406712419E-01 3.31850463847305E-02 2.37110127253874E-01 9.71395984376524E-01 9.53572495306684E-02 + +Ge TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 + 1 + 2 0 2 4 3 3 1 + 2.75634750692346 -1.35663467982335E-01 7.42577083943597E-02 -1.69022546566502E-01 2.55337916519758E-02 -3.66030626613527E-02 -9.87638651632261E-01 -9.13350282127073E-02 + 1.59915059348334 4.57537963962234E-01 -2.43935712531876E-01 8.24780370035615E-01 7.66427811503873E-02 1.10474344837071E-02 1.51494766518110E-01 1.68603306822173E-01 + 0.28646377847345 -7.18038148621085E-01 4.38573211544919E-01 5.38961191892647E-01 -9.64496014019312E-01 2.51993255279016E-01 -2.27592226597499E-02 9.52370529312863E-01 + 0.08261929458830 -5.06631673025982E-01 -8.61762553729715E-01 2.62593524243381E-02 -2.51438558145459E-01 -9.66973406712419E-01 3.31850463847305E-02 2.37110127253874E-01 + +Ge DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 + 1 + 2 0 2 4 2 2 1 + 2.75634750692346 -1.35663467982335E-01 7.42577083943597E-02 2.55337916519758E-02 -3.66030626613527E-02 -9.13350282127073E-02 + 1.59915059348334 4.57537963962234E-01 -2.43935712531876E-01 7.66427811503873E-02 1.10474344837071E-02 1.68603306822173E-01 + 0.28646377847345 -7.18038148621085E-01 4.38573211544919E-01 -9.64496014019312E-01 2.51993255279016E-01 9.52370529312863E-01 + 0.08261929458830 -5.06631673025982E-01 -8.61762553729715E-01 -2.51438558145459E-01 -9.66973406712419E-01 2.37110127253874E-01 + +############################################################################################################################# +# Arsenium +############################################################################################################################# + +As TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 + 1 + 2 0 3 4 3 3 2 1 + 1.10333649844658 6.02184096879163E-01 3.33145762583070E-01 -5.71195486465517E-02 4.20377397176943E-01 -3.62456670608958E-01 -8.08047994224915E-01 -1.63783129704932E-01 4.38813528132787E-01 -3.72819079686228E-01 + 0.93911793500171 -4.17357749839229E-01 -3.30700428387853E-01 -7.21347814553370E-01 -4.65711785179419E-01 3.86417328994040E-01 -2.29375625890453E-01 2.81284501066489E-01 -6.86757887801859E-01 6.00599550536142E-01 + 0.25089442861435 -3.99660531082349E-01 -2.98224175306221E-01 6.90015435249904E-01 -4.96897397540948E-01 2.91999257304023E-01 -5.39445249541657E-01 9.30667058464020E-01 1.86282846530404E-01 7.07269974532144E-01 + 0.08474149196651 5.50870476618539E-01 -8.31091733083635E-01 1.65344101309164E-02 -5.99573476235208E-01 -7.96268323819352E-01 5.86863188775272E-02 1.67071667776921E-01 5.48730345577967E-01 -7.43618470706156E-03 + +As TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 + 1 + 2 0 2 4 3 3 1 + 1.10333649844658 6.02184096879163E-01 3.33145762583070E-01 -5.71195486465517E-02 4.20377397176943E-01 -3.62456670608958E-01 -8.08047994224915E-01 -1.63783129704932E-01 + 0.93911793500171 -4.17357749839229E-01 -3.30700428387853E-01 -7.21347814553370E-01 -4.65711785179419E-01 3.86417328994040E-01 -2.29375625890453E-01 2.81284501066489E-01 + 0.25089442861435 -3.99660531082349E-01 -2.98224175306221E-01 6.90015435249904E-01 -4.96897397540948E-01 2.91999257304023E-01 -5.39445249541657E-01 9.30667058464020E-01 + 0.08474149196651 5.50870476618539E-01 -8.31091733083635E-01 1.65344101309164E-02 -5.99573476235208E-01 -7.96268323819352E-01 5.86863188775272E-02 1.67071667776921E-01 + +As DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 + 1 + 2 0 2 4 2 2 1 + 1.10333649844658 6.02184096879163E-01 3.33145762583070E-01 4.20377397176943E-01 -3.62456670608958E-01 -1.63783129704932E-01 + 0.93911793500171 -4.17357749839229E-01 -3.30700428387853E-01 -4.65711785179419E-01 3.86417328994040E-01 2.81284501066489E-01 + 0.25089442861435 -3.99660531082349E-01 -2.98224175306221E-01 -4.96897397540948E-01 2.91999257304023E-01 9.30667058464020E-01 + 0.08474149196651 5.50870476618539E-01 -8.31091733083635E-01 -5.99573476235208E-01 -7.96268323819352E-01 1.67071667776921E-01 + +############################################################################################################################# +# Selenium +############################################################################################################################# + +Se TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 + 1 + 2 0 3 4 3 3 2 1 + 1.24306159868882 5.34735306517114E-01 4.23766574856183E-01 -3.55088369710332E-01 1.61199885108758E-01 5.98353664982439E-01 1.87699879356297E-01 3.65360762593714E-01 4.23095256449209E-01 -4.69798856224675E-01 + 1.07956022543905 -4.99920482019908E-01 -2.54828649692779E-01 -8.16916388916878E-01 -1.95400759619666E-01 -6.39182416066670E-01 -3.83121224211306E-01 -5.17959844602224E-01 -5.59771263162416E-01 6.84757912996447E-01 + 0.27773101440429 -2.87243581782732E-01 -4.12731845028022E-01 4.27212904340740E-01 -2.90045738476666E-01 -3.37334593136064E-01 8.89147448347142E-01 -7.62600486996392E-01 4.96363433111005E-01 5.53601985733711E-01 + 0.09112697663449 -6.17761109447380E-01 7.64942268037385E-01 1.55077392227932E-01 -9.22879520724404E-01 3.45867175179986E-01 -1.65540623250696E-01 -1.29110842958465E-01 5.11145653584170E-01 -6.26137099238663E-02 + +Se TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 + 1 + 2 0 2 4 3 3 1 + 1.24306159868882 5.34735306517114E-01 4.23766574856183E-01 -3.55088369710332E-01 1.61199885108758E-01 5.98353664982439E-01 1.87699879356297E-01 3.65360762593714E-01 + 1.07956022543905 -4.99920482019908E-01 -2.54828649692779E-01 -8.16916388916878E-01 -1.95400759619666E-01 -6.39182416066670E-01 -3.83121224211306E-01 -5.17959844602224E-01 + 0.27773101440429 -2.87243581782732E-01 -4.12731845028022E-01 4.27212904340740E-01 -2.90045738476666E-01 -3.37334593136064E-01 8.89147448347142E-01 -7.62600486996392E-01 + 0.09112697663449 -6.17761109447380E-01 7.64942268037385E-01 1.55077392227932E-01 -9.22879520724404E-01 3.45867175179986E-01 -1.65540623250696E-01 -1.29110842958465E-01 + +Se DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 + 1 + 2 0 2 4 2 2 1 + 1.24306159868882 5.34735306517114E-01 4.23766574856183E-01 1.61199885108758E-01 5.98353664982439E-01 3.65360762593714E-01 + 1.07956022543905 -4.99920482019908E-01 -2.54828649692779E-01 -1.95400759619666E-01 -6.39182416066670E-01 -5.17959844602224E-01 + 0.27773101440429 -2.87243581782732E-01 -4.12731845028022E-01 -2.90045738476666E-01 -3.37334593136064E-01 -7.62600486996392E-01 + 0.09112697663449 -6.17761109447380E-01 7.64942268037385E-01 -9.22879520724404E-01 3.45867175179986E-01 -1.29110842958465E-01 + +############################################################################################################################# +# Bromium +############################################################################################################################# + +Br TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 + 1 + 2 0 3 4 3 3 2 1 + 1.47688721179527 3.38826129976488E-01 5.50291132906954E-01 1.51780573515204E-01 2.11284160507191E-01 5.59691525679329E-01 -7.91912416488272E-01 3.70505325140523E-01 1.82675215136788E-01 -4.60919537370879E-01 + 1.26524771794335 -3.65973605851070E-01 -2.93489392345673E-01 -7.09583461839277E-01 -2.35598124784827E-01 -5.95574573646620E-01 -5.64293632472554E-01 -5.28189000774246E-01 -1.49282757351933E-01 6.80778435358823E-01 + 0.34028843475365 -1.76023470383674E-01 -6.20810550767132E-01 6.47700112284369E-01 -2.61159204094403E-01 -4.13015778771771E-01 -2.31577003771591E-01 -7.59189427164771E-01 8.35027511826796E-02 5.62830890184458E-01 + 0.10905726945427 -8.48690704167077E-01 4.75013584732857E-01 2.32246706616903E-01 -9.11947584696304E-01 4.01813750130505E-01 2.86271250182162E-02 -8.58696522925605E-02 9.68179588029543E-01 8.55294748865983E-02 + +Br TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 + 1 + 2 0 2 4 3 3 1 + 1.47688721179527 3.38826129976488E-01 5.50291132906954E-01 1.51780573515204E-01 2.11284160507191E-01 5.59691525679329E-01 -7.91912416488272E-01 3.70505325140523E-01 + 1.26524771794335 -3.65973605851070E-01 -2.93489392345673E-01 -7.09583461839277E-01 -2.35598124784827E-01 -5.95574573646620E-01 -5.64293632472554E-01 -5.28189000774246E-01 + 0.34028843475365 -1.76023470383674E-01 -6.20810550767132E-01 6.47700112284369E-01 -2.61159204094403E-01 -4.13015778771771E-01 -2.31577003771591E-01 -7.59189427164771E-01 + 0.10905726945427 -8.48690704167077E-01 4.75013584732857E-01 2.32246706616903E-01 -9.11947584696304E-01 4.01813750130505E-01 2.86271250182162E-02 -8.58696522925605E-02 + +Br DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 + 1 + 2 0 2 4 2 2 1 + 1.47688721179527 3.38826129976488E-01 5.50291132906954E-01 2.11284160507191E-01 5.59691525679329E-01 3.70505325140523E-01 + 1.26524771794335 -3.65973605851070E-01 -2.93489392345673E-01 -2.35598124784827E-01 -5.95574573646620E-01 -5.28189000774246E-01 + 0.34028843475365 -1.76023470383674E-01 -6.20810550767132E-01 -2.61159204094403E-01 -4.13015778771771E-01 -7.59189427164771E-01 + 0.10905726945427 -8.48690704167077E-01 4.75013584732857E-01 -9.11947584696304E-01 4.01813750130505E-01 -8.58696522925605E-02 + +############################################################################################################################# +# Krypton +############################################################################################################################# + +Kr TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 + 1 + 2 0 3 4 3 3 2 1 + 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 1.92004994510813E-01 6.19372570673507E-01 -1.79945165584764E-01 -3.92530611171424E-01 5.67782424614722E-01 -1.46888822277129E-01 -5.91258639493084E-02 + 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -9.31425962472188E-01 -6.17774698655777E-01 1.94152322082872E-01 -7.36368024258097E-01 -6.62959199657033E-01 -6.23318639186982E-01 3.34395002861273E-01 + 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 3.02762656972722E-01 -3.81289333770424E-01 1.40992411512485E-01 5.51044724192032E-01 -4.80179676509759E-01 7.30036937052810E-01 9.37236111196775E-01 + 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 6.25662213856481E-02 2.98915513734170E-01 9.53963182260403E-01 -5.61819221304954E-03 -8.68083875885108E-02 -2.38628620393024E-01 7.91996599891948E-02 + +Kr TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 + 1 + 2 0 2 4 3 3 1 + 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 1.92004994510813E-01 6.19372570673507E-01 -1.79945165584764E-01 -3.92530611171424E-01 5.67782424614722E-01 + 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -9.31425962472188E-01 -6.17774698655777E-01 1.94152322082872E-01 -7.36368024258097E-01 -6.62959199657033E-01 + 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 3.02762656972722E-01 -3.81289333770424E-01 1.40992411512485E-01 5.51044724192032E-01 -4.80179676509759E-01 + 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 6.25662213856481E-02 2.98915513734170E-01 9.53963182260403E-01 -5.61819221304954E-03 -8.68083875885108E-02 + +Kr DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 + 1 + 2 0 2 4 2 2 1 + 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 6.19372570673507E-01 -1.79945165584764E-01 5.67782424614722E-01 + 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -6.17774698655777E-01 1.94152322082872E-01 -6.62959199657033E-01 + 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 -3.81289333770424E-01 1.40992411512485E-01 -4.80179676509759E-01 + 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 2.98915513734170E-01 9.53963182260403E-01 -8.68083875885108E-02 + +############################################################################################################################# +# Rubidium +############################################################################################################################# + +Rb TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 + 1 + 2 0 2 7 4 3 2 + 6.90121659211506 -5.03981485233026E-02 4.15077271678666E-02 1.69960621870063E-03 2.83866946804163E-01 4.95109554121172E-02 2.70293393788478E-02 1.67116945375082E-02 2.64659542895803E-02 6.03040068732992E-02 + 2.42378406773514 3.89813817689178E-01 -2.93122220665311E-01 -3.62155052667403E-02 6.00775627189954E-01 -2.29166334855272E-01 -1.24979477964187E-01 -1.88378333646081E-01 -6.26915715558388E-02 -1.12310973045821E-01 + 1.26879862246914 -5.69801044569959E-02 6.60861479257151E-02 1.95883793193103E-02 1.27599975424943E-01 2.60823123905032E-01 1.37703260573933E-01 8.23096763586365E-01 1.28520970159504E-01 7.05946338795624E-02 + 0.48795027266443 -7.52178613824074E-01 2.78062109367215E-01 2.06375206819070E-01 5.36698367725467E-02 7.57793314897694E-01 2.55821206052412E-01 -4.86452940999555E-01 2.97275297089956E-01 -6.28007841961336E-01 + 0.18574326132113 -2.93815790896136E-01 1.03535510714486E-01 -7.68306959925422E-02 7.27396013670317E-01 3.53127302203951E-01 3.23159096526584E-01 2.01860168244938E-01 6.21437818498091E-01 -2.98829185303263E-01 + 0.04696100976940 1.71749376216309E-01 6.68270650638343E-01 -7.06100736695495E-01 5.95978328459038E-03 -2.68456611398609E-01 6.39939882014650E-01 -3.43434899027526E-02 7.09981114018360E-01 4.88977708254857E-01 + 0.02982420926241 4.00824459776549E-01 6.11036244621124E-01 6.71736489789252E-01 1.00923324651415E-01 -3.25552150093500E-01 6.20715726561634E-01 -9.04575802372068E-02 1.48638341729702E-02 5.05938868868383E-01 + +Rb TZVP-MOLOPT-PBE-GTH-q9 TZVP-MOLOPT-GGA-GTH-q9 + 1 + 2 0 2 7 4 3 1 + 6.90121659211506 -5.03981485233026E-02 4.15077271678666E-02 1.69960621870063E-03 2.83866946804163E-01 4.95109554121172E-02 2.70293393788478E-02 1.67116945375082E-02 2.64659542895803E-02 + 2.42378406773514 3.89813817689178E-01 -2.93122220665311E-01 -3.62155052667403E-02 6.00775627189954E-01 -2.29166334855272E-01 -1.24979477964187E-01 -1.88378333646081E-01 -6.26915715558388E-02 + 1.26879862246914 -5.69801044569959E-02 6.60861479257151E-02 1.95883793193103E-02 1.27599975424943E-01 2.60823123905032E-01 1.37703260573933E-01 8.23096763586365E-01 1.28520970159504E-01 + 0.48795027266443 -7.52178613824074E-01 2.78062109367215E-01 2.06375206819070E-01 5.36698367725467E-02 7.57793314897694E-01 2.55821206052412E-01 -4.86452940999555E-01 2.97275297089956E-01 + 0.18574326132113 -2.93815790896136E-01 1.03535510714486E-01 -7.68306959925422E-02 7.27396013670317E-01 3.53127302203951E-01 3.23159096526584E-01 2.01860168244938E-01 6.21437818498091E-01 + 0.04696100976940 1.71749376216309E-01 6.68270650638343E-01 -7.06100736695495E-01 5.95978328459038E-03 -2.68456611398609E-01 6.39939882014650E-01 -3.43434899027526E-02 7.09981114018360E-01 + 0.02982420926241 4.00824459776549E-01 6.11036244621124E-01 6.71736489789252E-01 1.00923324651415E-01 -3.25552150093500E-01 6.20715726561634E-01 -9.04575802372068E-02 1.48638341729702E-02 + +Rb DZVP-MOLOPT-PBE-GTH-q9 DZVP-MOLOPT-GGA-GTH-q9 + 1 + 2 0 2 7 3 2 1 + 6.90121659211506 -5.03981485233026E-02 4.15077271678666E-02 1.69960621870063E-03 4.95109554121172E-02 2.70293393788478E-02 2.64659542895803E-02 + 2.42378406773514 3.89813817689178E-01 -2.93122220665311E-01 -3.62155052667403E-02 -2.29166334855272E-01 -1.24979477964187E-01 -6.26915715558388E-02 + 1.26879862246914 -5.69801044569959E-02 6.60861479257151E-02 1.95883793193103E-02 2.60823123905032E-01 1.37703260573933E-01 1.28520970159504E-01 + 0.48795027266443 -7.52178613824074E-01 2.78062109367215E-01 2.06375206819070E-01 7.57793314897694E-01 2.55821206052412E-01 2.97275297089956E-01 + 0.18574326132113 -2.93815790896136E-01 1.03535510714486E-01 -7.68306959925422E-02 3.53127302203951E-01 3.23159096526584E-01 6.21437818498091E-01 + 0.04696100976940 1.71749376216309E-01 6.68270650638343E-01 -7.06100736695495E-01 -2.68456611398609E-01 6.39939882014650E-01 7.09981114018360E-01 + 0.02982420926241 4.00824459776549E-01 6.11036244621124E-01 6.71736489789252E-01 -3.25552150093500E-01 6.20715726561634E-01 1.48638341729702E-02 + +############################################################################################################################# +# Strontium +############################################################################################################################# + +Sr TZV2P-MOLOPT-PBE-GTH-q10 TZV2P-MOLOPT-GGA-GTH-q10 + 1 + 2 0 2 6 4 3 2 + 10.39733503372807 2.19764872734657E-02 3.09935665292665E-02 -2.13434692858248E-03 -7.39562665437682E-02 1.33529179926938E-02 2.60240372084043E-02 -1.43707308196500E-02 3.19451986306958E-03 1.30834584475809E-03 + 2.27179791329780 -3.61262309488696E-01 -4.50401621635044E-01 1.22597963853291E-01 7.42135024706480E-01 -1.23023822437177E-01 -2.34059097264297E-01 -1.60680796139769E-02 -2.40811420813376E-02 -1.90838328467458E-02 + 0.44818072145902 3.66282940640669E-01 2.16991598286817E-01 -7.23219727656115E-01 5.07654144078192E-01 4.70867278136984E-01 6.25873804651674E-01 -5.82764844936770E-01 5.86304611296788E-01 5.42658069430848E-01 + 0.16925351901583 3.99243216624750E-01 4.65004087664916E-01 6.63224977697460E-01 4.13780587299528E-01 -5.42393021534710E-02 3.42531189291880E-01 4.52178372429731E-01 6.99911608373531E-01 -1.16258143026412E-01 + 1.13297498509842 2.44004435021527E-01 2.56056363611676E-01 -1.10345044991798E-01 -8.90846985237355E-02 2.44844479320104E-01 4.38503167297198E-01 6.54760507409992E-01 2.33883925010550E-01 1.50987694839923E-01 + 0.04583758759694 -7.18268804010438E-01 6.83592540512355E-01 -9.93730816428300E-02 8.30836193605640E-02 -8.36707908485551E-01 4.93161662904419E-01 -1.63535414702932E-01 3.33284932897755E-01 -8.17828267684353E-01 + +Sr TZVP-MOLOPT-PBE-GTH-q10 TZVP-MOLOPT-GGA-GTH-q10 + 1 + 2 0 2 6 4 2 1 + 10.39733503372807 2.19764872734657E-02 3.09935665292665E-02 -2.13434692858248E-03 -7.39562665437682E-02 1.33529179926938E-02 2.60240372084043E-02 3.19451986306958E-03 + 2.27179791329780 -3.61262309488696E-01 -4.50401621635044E-01 1.22597963853291E-01 7.42135024706480E-01 -1.23023822437177E-01 -2.34059097264297E-01 -2.40811420813376E-02 + 0.44818072145902 3.66282940640669E-01 2.16991598286817E-01 -7.23219727656115E-01 5.07654144078192E-01 4.70867278136984E-01 6.25873804651674E-01 5.86304611296788E-01 + 0.16925351901583 3.99243216624750E-01 4.65004087664916E-01 6.63224977697460E-01 4.13780587299528E-01 -5.42393021534710E-02 3.42531189291880E-01 6.99911608373531E-01 + 1.13297498509842 2.44004435021527E-01 2.56056363611676E-01 -1.10345044991798E-01 -8.90846985237355E-02 2.44844479320104E-01 4.38503167297198E-01 2.33883925010550E-01 + 0.04583758759694 -7.18268804010438E-01 6.83592540512355E-01 -9.93730816428300E-02 8.30836193605640E-02 -8.36707908485551E-01 4.93161662904419E-01 3.33284932897755E-01 + +Sr DZVP-MOLOPT-PBE-GTH-q10 DZVP-MOLOPT-GGA-GTH-q10 + 1 + 2 0 2 6 3 2 1 + 10.39733503372807 2.19764872734657E-02 3.09935665292665E-02 -2.13434692858248E-03 1.33529179926938E-02 2.60240372084043E-02 3.19451986306958E-03 + 2.27179791329780 -3.61262309488696E-01 -4.50401621635044E-01 1.22597963853291E-01 -1.23023822437177E-01 -2.34059097264297E-01 -2.40811420813376E-02 + 0.44818072145902 3.66282940640669E-01 2.16991598286817E-01 -7.23219727656115E-01 4.70867278136984E-01 6.25873804651674E-01 5.86304611296788E-01 + 0.16925351901583 3.99243216624750E-01 4.65004087664916E-01 6.63224977697460E-01 -5.42393021534710E-02 3.42531189291880E-01 6.99911608373531E-01 + 1.13297498509842 2.44004435021527E-01 2.56056363611676E-01 -1.10345044991798E-01 2.44844479320104E-01 4.38503167297198E-01 2.33883925010550E-01 + 0.04583758759694 -7.18268804010438E-01 6.83592540512355E-01 -9.93730816428300E-02 -8.36707908485551E-01 4.93161662904419E-01 3.33284932897755E-01 + +############################################################################################################################# +# Yttrium +############################################################################################################################# + +Y TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 + 1 + 2 0 3 7 4 3 3 2 + 7.29480259598065 5.87373571285973E-02 -3.54235520201828E-02 -6.02225283109654E-03 -4.02576922674303E-02 -3.60177839518529E-02 -1.04715705437698E-02 -1.82353358492057E-02 -2.58716846931363E-03 2.17900000994740E-02 8.56960097125589E-04 -6.21786948843327E-04 2.97058378279184E-02 + 2.66168991901549 -4.66991564845664E-01 3.30057786798905E-01 -4.69395075857159E-02 2.52198037564270E-01 2.24944356715333E-01 7.08258824965266E-02 4.98761133044275E-02 -1.10093770838837E-02 -2.48969840777429E-02 -6.21434782164063E-03 1.12923987064538E-02 -1.85542594476335E-02 + 1.15747258140054 1.04450148609538E-01 -1.77908134964073E-01 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-5.70273630715563E-01 1.00283704595361E-01 4.74636640768613E-01 + 0.04120420556843 3.88952461437187E-01 6.95656429007237E-01 4.95341546207041E-01 3.17174942970234E-01 -2.34045618242906E-01 6.86640713983335E-01 -2.66223005986727E-01 -4.61140714759674E-02 6.68175449313857E-01 3.67117372222035E-01 -7.24116060810755E-02 6.93988960620983E-01 + +Y TZVP-MOLOPT-PBE-GTH-q11 TZVP-MOLOPT-GGA-GTH-q11 + 1 + 2 0 3 7 4 3 3 1 + 7.29480259598065 5.87373571285973E-02 -3.54235520201828E-02 -6.02225283109654E-03 -4.02576922674303E-02 -3.60177839518529E-02 -1.04715705437698E-02 -1.82353358492057E-02 -2.58716846931363E-03 2.17900000994740E-02 8.56960097125589E-04 -6.21786948843327E-04 + 2.66168991901549 -4.66991564845664E-01 3.30057786798905E-01 -4.69395075857159E-02 2.52198037564270E-01 2.24944356715333E-01 7.08258824965266E-02 4.98761133044275E-02 -1.10093770838837E-02 -2.48969840777429E-02 -6.21434782164063E-03 1.12923987064538E-02 + 1.15747258140054 1.04450148609538E-01 -1.77908134964073E-01 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3 3 2 + 0.59961172890850 6.99092564646815E-01 -1.26109607584749E-01 -1.75163713316308E-01 6.61154517656062E-01 -8.12513679262652E-02 -1.41097811734026E-01 6.05647926442826E-01 1.17976690036750E-01 + 0.52402382116251 -7.01502502712157E-01 -1.07012291668306E-01 1.83687333401826E-02 -7.42951641155934E-01 -1.61646405314857E-02 1.21458596904164E-03 -7.30390557467065E-01 -3.01937797459303E-01 + 0.15461678148659 -8.24427963996816E-02 7.32283990072159E-01 -6.74373249791148E-01 -3.10291660592905E-02 7.52931786972616E-01 -6.57193890551266E-01 -2.38420688335567E-01 8.29201652866732E-01 + 0.05364363721673 1.11207059424840E-01 6.60609486906384E-01 7.17078087197514E-01 9.96732338210657E-02 6.52863418926824E-01 7.40395922818922E-01 -2.07064719670082E-01 4.55345677432517E-01 + +Sn TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 + 1 + 2 0 2 4 3 3 1 + 0.59961172890850 6.99092564646815E-01 -1.26109607584749E-01 -1.75163713316308E-01 6.61154517656062E-01 -8.12513679262652E-02 -1.41097811734026E-01 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-7.89170956597526E-01 -1.93821640185589E-01 7.35390739812916E-01 2.17777737403747E-01 2.57994744522249E-01 4.55783913129735E-01 -7.27595368916377E-01 + 0.05172988347896 -5.92651593640303E-01 4.30671221904281E-01 6.45939238723024E-01 -5.07937230834903E-01 1.68882221636585E-01 3.33556392302105E-01 7.66979392160375E-02 + +############################################################################################################################# +# Antimon +############################################################################################################################# + +Sb TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 + 1 + 2 0 3 4 3 3 2 1 + 0.67154457439573 1.20196992223028E-01 -7.08558571690013E-01 -2.03822996969301E-01 8.85396903349421E-02 -6.76099280388188E-01 -6.25534459725189E-02 6.44694763164429E-01 1.03296960703309E-01 -6.00424230812031E-01 + 0.61486898382532 6.16533587697633E-02 6.84438380412987E-01 2.50500419215365E-02 -1.41115342432954E-02 7.21032414048743E-01 1.25158481400473E-01 -7.04631534858150E-01 -1.59942027256978E-01 7.69202982134659E-01 + 0.18826959221073 -5.16615855874109E-01 1.19173610953641E-01 -8.46973946029880E-01 -5.72006131586826E-01 6.96192550204401E-02 -8.14768427490824E-01 -2.82532298359037E-01 3.42662375870070E-01 2.08935116684256E-01 + 0.06744009092761 -8.45493704218078E-01 -1.23638603819866E-01 4.90371100344174E-01 -8.15334638822470E-01 -1.34741160303802E-01 5.62649829374026E-01 -8.96580326338248E-02 9.19962380746879E-01 6.45262144020865E-02 + +Sb TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 + 1 + 2 0 2 4 3 3 1 + 0.67154457439573 1.20196992223028E-01 -7.08558571690013E-01 -2.03822996969301E-01 8.85396903349421E-02 -6.76099280388188E-01 -6.25534459725189E-02 6.44694763164429E-01 + 0.61486898382532 6.16533587697633E-02 6.84438380412987E-01 2.50500419215365E-02 -1.41115342432954E-02 7.21032414048743E-01 1.25158481400473E-01 -7.04631534858150E-01 + 0.18826959221073 -5.16615855874109E-01 1.19173610953641E-01 -8.46973946029880E-01 -5.72006131586826E-01 6.96192550204401E-02 -8.14768427490824E-01 -2.82532298359037E-01 + 0.06744009092761 -8.45493704218078E-01 -1.23638603819866E-01 4.90371100344174E-01 -8.15334638822470E-01 -1.34741160303802E-01 5.62649829374026E-01 -8.96580326338248E-02 + +Sb DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 + 1 + 2 0 2 4 2 2 1 + 0.67154457439573 1.20196992223028E-01 -7.08558571690013E-01 8.85396903349421E-02 -6.76099280388188E-01 6.44694763164429E-01 + 0.61486898382532 6.16533587697633E-02 6.84438380412987E-01 -1.41115342432954E-02 7.21032414048743E-01 -7.04631534858150E-01 + 0.18826959221073 -5.16615855874109E-01 1.19173610953641E-01 -5.72006131586826E-01 6.96192550204401E-02 -2.82532298359037E-01 + 0.06744009092761 -8.45493704218078E-01 -1.23638603819866E-01 -8.15334638822470E-01 -1.34741160303802E-01 -8.96580326338248E-02 + +############################################################################################################################# +# Tellur +############################################################################################################################# + +Te TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 + 1 + 2 0 3 4 3 3 2 1 + 1.50205839327801 3.53437957145403E-02 6.61636370488983E-01 6.65638751630474E-01 5.25562030785577E-01 -6.28838053621472E-01 -5.62990220988737E-01 -1.92791767237288E-01 3.33550603619049E-01 -6.46107410396259E-01 + 1.44507897451806 -8.29121941884682E-02 -7.29100101420905E-01 6.69446459516736E-01 -3.01410152494752E-01 -4.59116405576963E-01 7.36473949537009E-02 2.65247453992087E-01 -2.92539055322303E-01 6.81230108010078E-01 + 0.27753525913609 5.37552254138795E-02 1.48739411121263E-01 3.29485449573766E-01 5.67608817357596E-01 5.78121371345986E-01 -2.18938326674602E-01 -8.92820781550710E-01 -4.30737059564398E-01 3.41125203650915E-01 + 0.09445921782988 9.94478134450449E-01 -9.23414475384237E-02 1.43467308995969E-02 5.57455560764750E-01 -2.44029728600195E-01 7.93526358352709E-01 -3.08781758961600E-01 7.85894701250949E-01 -4.58731904900900E-02 + +Te TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 + 1 + 2 0 2 4 3 3 1 + 1.50205839327801 3.53437957145403E-02 6.61636370488983E-01 6.65638751630474E-01 5.25562030785577E-01 -6.28838053621472E-01 -5.62990220988737E-01 -1.92791767237288E-01 + 1.44507897451806 -8.29121941884682E-02 -7.29100101420905E-01 6.69446459516736E-01 -3.01410152494752E-01 -4.59116405576963E-01 7.36473949537009E-02 2.65247453992087E-01 + 0.27753525913609 5.37552254138795E-02 1.48739411121263E-01 3.29485449573766E-01 5.67608817357596E-01 5.78121371345986E-01 -2.18938326674602E-01 -8.92820781550710E-01 + 0.09445921782988 9.94478134450449E-01 -9.23414475384237E-02 1.43467308995969E-02 5.57455560764750E-01 -2.44029728600195E-01 7.93526358352709E-01 -3.08781758961600E-01 + +Te DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 + 1 + 2 0 2 4 2 2 1 + 1.50205839327801 3.53437957145403E-02 6.61636370488983E-01 5.25562030785577E-01 -6.28838053621472E-01 -1.92791767237288E-01 + 1.44507897451806 -8.29121941884682E-02 -7.29100101420905E-01 -3.01410152494752E-01 -4.59116405576963E-01 2.65247453992087E-01 + 0.27753525913609 5.37552254138795E-02 1.48739411121263E-01 5.67608817357596E-01 5.78121371345986E-01 -8.92820781550710E-01 + 0.09445921782988 9.94478134450449E-01 -9.23414475384237E-02 5.57455560764750E-01 -2.44029728600195E-01 -3.08781758961600E-01 + +############################################################################################################################# +# Iodine +############################################################################################################################# + +I TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 + 1 + 2 0 3 4 3 3 2 1 + 0.86721959599302 -2.01917559324081E-01 -6.94739759641125E-01 -1.57810498959278E-01 8.00269806048058E-03 -7.06604968245553E-01 -2.28186310999968E-02 6.42760248870165E-01 2.66955608453880E-02 -6.15120054640663E-01 + 0.80345194505052 4.00589384955995E-01 5.33925402778252E-01 -4.95297041932935E-01 4.24047170919670E-02 7.06899679596510E-01 -5.13140307892417E-02 -6.90334314590361E-01 3.50324459591047E-02 7.46112948001898E-01 + 0.23725655265447 -3.34860139051596E-01 4.02768546920285E-01 7.03146554969275E-01 9.09192526032495E-01 -3.05435576240457E-02 -4.11716144920035E-01 -3.27101264753926E-01 -1.93665709619104E-01 2.54743944257322E-01 + 0.08675847927232 8.28629067298227E-01 -2.64646610130556E-01 4.85140813481559E-01 4.14133731297940E-01 8.32784033946866E-03 9.09580120897036E-01 -5.74678968451170E-02 9.80078398741142E-01 -6.95054436766267E-03 + +I TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 + 1 + 2 0 2 4 3 3 1 + 0.86721959599302 -2.01917559324081E-01 -6.94739759641125E-01 -1.57810498959278E-01 8.00269806048058E-03 -7.06604968245553E-01 -2.28186310999968E-02 6.42760248870165E-01 + 0.80345194505052 4.00589384955995E-01 5.33925402778252E-01 -4.95297041932935E-01 4.24047170919670E-02 7.06899679596510E-01 -5.13140307892417E-02 -6.90334314590361E-01 + 0.23725655265447 -3.34860139051596E-01 4.02768546920285E-01 7.03146554969275E-01 9.09192526032495E-01 -3.05435576240457E-02 -4.11716144920035E-01 -3.27101264753926E-01 + 0.08675847927232 8.28629067298227E-01 -2.64646610130556E-01 4.85140813481559E-01 4.14133731297940E-01 8.32784033946866E-03 9.09580120897036E-01 -5.74678968451170E-02 + +I DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 + 1 + 2 0 2 4 2 2 1 + 0.86721959599302 -2.01917559324081E-01 -6.94739759641125E-01 8.00269806048058E-03 -7.06604968245553E-01 6.42760248870165E-01 + 0.80345194505052 4.00589384955995E-01 5.33925402778252E-01 4.24047170919670E-02 7.06899679596510E-01 -6.90334314590361E-01 + 0.23725655265447 -3.34860139051596E-01 4.02768546920285E-01 9.09192526032495E-01 -3.05435576240457E-02 -3.27101264753926E-01 + 0.08675847927232 8.28629067298227E-01 -2.64646610130556E-01 4.14133731297940E-01 8.32784033946866E-03 -5.74678968451170E-02 + +############################################################################################################################# +# Xenon +############################################################################################################################# + +Xe TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 + 1 + 2 0 3 4 3 3 2 1 + 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 6.57783254878040E-01 -6.75424329937173E-01 6.02366602681447E-02 -5.84709311468914E-01 3.66538091049708E-01 1.52049259577109E-01 1.45443798560202E-02 + 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 7.14336328063572E-01 6.86268895099868E-01 -1.86488403820151E-01 -6.82017218191265E-01 -3.93548769815277E-01 -2.13488675286906E-01 9.23129345954241E-02 + 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 -1.16315348552382E-02 2.69846248571973E-01 6.12359664034117E-01 2.76622870545375E-01 -6.19270173644334E-01 7.66869565223738E-01 9.89139533772180E-01 + 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -2.38557136568193E-01 -4.46993053190667E-03 -7.65904211938005E-01 3.41243787728705E-01 -5.72078356189984E-01 -5.85845268069864E-01 -1.13444990413590E-01 + +Xe TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 + 1 + 2 0 2 4 3 3 1 + 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 6.57783254878040E-01 -6.75424329937173E-01 6.02366602681447E-02 -5.84709311468914E-01 3.66538091049708E-01 + 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 7.14336328063572E-01 6.86268895099868E-01 -1.86488403820151E-01 -6.82017218191265E-01 -3.93548769815277E-01 + 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 -1.16315348552382E-02 2.69846248571973E-01 6.12359664034117E-01 2.76622870545375E-01 -6.19270173644334E-01 + 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -2.38557136568193E-01 -4.46993053190667E-03 -7.65904211938005E-01 3.41243787728705E-01 -5.72078356189984E-01 + +Xe DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 + 1 + 2 0 2 4 2 2 1 + 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 -6.75424329937173E-01 6.02366602681447E-02 3.66538091049708E-01 + 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 6.86268895099868E-01 -1.86488403820151E-01 -3.93548769815277E-01 + 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 2.69846248571973E-01 6.12359664034117E-01 -6.19270173644334E-01 + 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -4.46993053190667E-03 -7.65904211938005E-01 -5.72078356189984E-01 + +############################################################################################################################# +# Cesium +############################################################################################################################# + +Cs TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 + 1 + 2 0 2 6 4 3 2 + 2.03586659984989 1.48668808859277E-01 5.57069891270270E-01 2.69942260838389E-03 5.09975020580178E-01 3.96065918076454E-01 1.82377320330801E-01 1.21587192421517E-01 -2.12208404514939E-01 4.57424233546713E-02 + 1.80235406440021 -1.82770902176198E-01 -7.39743135141842E-01 -1.96184587543873E-02 6.09784974316604E-01 -5.52230183247782E-01 -2.46605257505474E-01 -1.43009445045367E-01 2.87468896489680E-01 3.07109438211189E-02 + 0.56886095348966 -4.15583057275952E-02 1.68000781718658E-01 5.07264807412093E-02 1.52280414847311E-01 3.40075120006395E-01 1.17434128420167E-01 5.30711249735671E-01 -1.82398168688191E-01 -1.68222213261923E-01 + 0.24807371268664 -2.58039414764323E-01 2.76885138477244E-01 3.77116605599410E-01 5.09242626644709E-01 5.16688864594553E-01 1.58980936668793E-01 -7.28292516526979E-01 -4.91150222025855E-01 -5.52778206664245E-01 + 0.09384053442972 3.62905689516974E-01 5.62880370198870E-02 -8.07524575482882E-01 2.80519308314689E-01 7.09338577071279E-02 2.48479896485215E-01 3.75432111983405E-01 -6.61125049807166E-01 -3.75608840400677E-02 + 0.03241980890594 8.62832782617472E-01 -1.85459549690637E-01 4.50246353808296E-01 8.29415674226325E-02 -3.87973621572123E-01 8.97282780566094E-01 -1.08402778254766E-01 -4.00930495952664E-01 8.13444029929354E-01 + +Cs TZVP-MOLOPT-PBE-GTH-q9 TZVP-MOLOPT-GGA-GTH-q9 + 1 + 2 0 2 6 4 3 1 + 2.03586659984989 1.48668808859277E-01 5.57069891270270E-01 2.69942260838389E-03 5.09975020580178E-01 3.96065918076454E-01 1.82377320330801E-01 1.21587192421517E-01 -2.12208404514939E-01 + 1.80235406440021 -1.82770902176198E-01 -7.39743135141842E-01 -1.96184587543873E-02 6.09784974316604E-01 -5.52230183247782E-01 -2.46605257505474E-01 -1.43009445045367E-01 2.87468896489680E-01 + 0.56886095348966 -4.15583057275952E-02 1.68000781718658E-01 5.07264807412093E-02 1.52280414847311E-01 3.40075120006395E-01 1.17434128420167E-01 5.30711249735671E-01 -1.82398168688191E-01 + 0.24807371268664 -2.58039414764323E-01 2.76885138477244E-01 3.77116605599410E-01 5.09242626644709E-01 5.16688864594553E-01 1.58980936668793E-01 -7.28292516526979E-01 -4.91150222025855E-01 + 0.09384053442972 3.62905689516974E-01 5.62880370198870E-02 -8.07524575482882E-01 2.80519308314689E-01 7.09338577071279E-02 2.48479896485215E-01 3.75432111983405E-01 -6.61125049807166E-01 + 0.03241980890594 8.62832782617472E-01 -1.85459549690637E-01 4.50246353808296E-01 8.29415674226325E-02 -3.87973621572123E-01 8.97282780566094E-01 -1.08402778254766E-01 -4.00930495952664E-01 + +Cs DZVP-MOLOPT-PBE-GTH-q9 DZVP-MOLOPT-GGA-GTH-q9 + 1 + 2 0 2 6 3 2 1 + 2.03586659984989 1.48668808859277E-01 5.57069891270270E-01 2.69942260838389E-03 3.96065918076454E-01 1.82377320330801E-01 -2.12208404514939E-01 + 1.80235406440021 -1.82770902176198E-01 -7.39743135141842E-01 -1.96184587543873E-02 -5.52230183247782E-01 -2.46605257505474E-01 2.87468896489680E-01 + 0.56886095348966 -4.15583057275952E-02 1.68000781718658E-01 5.07264807412093E-02 3.40075120006395E-01 1.17434128420167E-01 -1.82398168688191E-01 + 0.24807371268664 -2.58039414764323E-01 2.76885138477244E-01 3.77116605599410E-01 5.16688864594553E-01 1.58980936668793E-01 -4.91150222025855E-01 + 0.09384053442972 3.62905689516974E-01 5.62880370198870E-02 -8.07524575482882E-01 7.09338577071279E-02 2.48479896485215E-01 -6.61125049807166E-01 + 0.03241980890594 8.62832782617472E-01 -1.85459549690637E-01 4.50246353808296E-01 -3.87973621572123E-01 8.97282780566094E-01 -4.00930495952664E-01 + +############################################################################################################################# +# Barium +############################################################################################################################# + +Ba TZV2P-MOLOPT-PBE-GTH-q10 TZV2P-MOLOPT-GGA-GTH-q10 + 1 + 2 0 2 6 4 3 2 + 3.24121264117369 -7.50845982536849E-02 -7.62276170931673E-02 9.90701322553655E-03 -1.49692592687578E-01 3.22960690667743E-02 2.66917131557057E-02 -1.23541494550103E-02 3.59477490358825E-03 2.89817727769344E-02 + 1.42792257315340 5.30122176503725E-01 4.28115819238079E-01 6.55761495688918E-02 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TZVP-MOLOPT-PBE-GTH-q10 TZVP-MOLOPT-GGA-GTH-q10 + 1 + 2 0 2 6 4 2 1 + 3.24121264117369 -7.50845982536849E-02 -7.62276170931673E-02 9.90701322553655E-03 -1.49692592687578E-01 3.22960690667743E-02 2.66917131557057E-02 3.59477490358825E-03 + 1.42792257315340 5.30122176503725E-01 4.28115819238079E-01 6.55761495688918E-02 4.77373749000224E-01 -3.17074488069771E-01 -2.53711469331334E-01 -1.53469815257147E-01 + 0.30394790470453 -5.26520328310170E-01 -1.10637137409024E-01 -3.87185118487320E-01 -7.28070770100082E-02 6.00846911831781E-01 4.14021203531887E-01 6.91209312158899E-01 + 0.11517228031639 -1.76794338287444E-01 -4.74520155982469E-01 7.88499144567381E-01 2.54251962069584E-01 -3.14400887601443E-02 3.58912662130343E-01 6.13452403022850E-01 + 0.78005184104870 -3.47093640403334E-01 -7.75046205124139E-02 -2.90388694243652E-01 8.22814425212221E-01 4.15242266154135E-01 3.02877540260361E-01 2.49604382229068E-01 + 0.03821227945551 5.33271874095431E-01 -7.53318840134735E-01 -3.73674736891059E-01 5.23251607130804E-02 -6.03315094041473E-01 7.36852347742002E-01 2.45025675758048E-01 + +Ba DZVP-MOLOPT-PBE-GTH-q10 DZVP-MOLOPT-GGA-GTH-q10 + 1 + 2 0 2 6 3 2 1 + 3.24121264117369 -7.50845982536849E-02 -7.62276170931673E-02 9.90701322553655E-03 3.22960690667743E-02 2.66917131557057E-02 3.59477490358825E-03 + 1.42792257315340 5.30122176503725E-01 4.28115819238079E-01 6.55761495688918E-02 -3.17074488069771E-01 -2.53711469331334E-01 -1.53469815257147E-01 + 0.30394790470453 -5.26520328310170E-01 -1.10637137409024E-01 -3.87185118487320E-01 6.00846911831781E-01 4.14021203531887E-01 6.91209312158899E-01 + 0.11517228031639 -1.76794338287444E-01 -4.74520155982469E-01 7.88499144567381E-01 -3.14400887601443E-02 3.58912662130343E-01 6.13452403022850E-01 + 0.78005184104870 -3.47093640403334E-01 -7.75046205124139E-02 -2.90388694243652E-01 4.15242266154135E-01 3.02877540260361E-01 2.49604382229068E-01 + 0.03821227945551 5.33271874095431E-01 -7.53318840134735E-01 -3.73674736891059E-01 -6.03315094041473E-01 7.36852347742002E-01 2.45025675758048E-01 + +############################################################################################################################# +# Lanthanides ... +############################################################################################################################# + +############################################################################################################################# +# Hafnium +############################################################################################################################# + +Hf TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 + 1 + 2 0 3 5 4 3 3 2 + 2.17604186552827 6.86527953547681E-01 1.96789838283449E-02 1.89333771113208E-01 3.92690597692101E-01 -6.92025180629337E-01 3.51176023789046E-02 6.69546969135370E-02 -5.99448012241687E-01 6.44594710891194E-02 -1.08831937075943E-02 -7.46136822854558E-02 9.49910410822100E-03 + 2.08864742540306 -6.73401366783049E-01 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5.59244901397486E-01 5.87588283525227E-02 8.20910114898016E-01 + +Hf TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 + 1 + 2 0 3 5 4 3 3 1 + 2.17604186552827 6.86527953547681E-01 1.96789838283449E-02 1.89333771113208E-01 3.92690597692101E-01 -6.92025180629337E-01 3.51176023789046E-02 6.69546969135370E-02 -5.99448012241687E-01 6.44594710891194E-02 -1.08831937075943E-02 -7.46136822854558E-02 + 2.08864742540306 -6.73401366783049E-01 8.97539963842511E-03 -1.89732772694960E-01 3.29213888594358E-01 7.14265910976555E-01 -2.97363337792605E-02 8.15187161842226E-02 6.56192818720468E-01 -8.94018056453837E-02 7.17623654131409E-03 1.02916782408747E-01 + 0.60392609189439 -1.99093359270841E-01 -2.49420679345205E-01 5.56909076055238E-01 6.62902080090565E-01 9.93886613562799E-02 1.94530566724301E-01 6.56833021087108E-02 2.90924887384135E-01 -4.35436064717830E-01 4.82530242991549E-01 -6.74787382896998E-01 + 0.20540391443749 1.71048927465774E-01 1.12734431745030E-01 -7.51591860613402E-01 5.37022058715775E-01 5.74938206505096E-03 -3.98873885186911E-01 -9.00952069402448E-01 3.30526918281965E-01 3.63488468099993E-01 -6.73973117107247E-01 -7.24603562155262E-01 + 0.05906244855792 -7.94611031852314E-02 9.61567705578196E-01 2.30469421287335E-01 9.78797767931436E-02 -3.18464502172913E-02 -8.94952505322124E-01 4.15743719058310E-01 1.27231016150671E-01 8.16164113910693E-01 5.59244901397486E-01 5.87588283525227E-02 + +Hf DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 + 1 + 2 0 3 5 3 2 2 1 + 2.17604186552827 6.86527953547681E-01 1.96789838283449E-02 1.89333771113208E-01 -6.92025180629337E-01 3.51176023789046E-02 -5.99448012241687E-01 6.44594710891194E-02 -7.46136822854558E-02 + 2.08864742540306 -6.73401366783049E-01 8.97539963842511E-03 -1.89732772694960E-01 7.14265910976555E-01 -2.97363337792605E-02 6.56192818720468E-01 -8.94018056453837E-02 1.02916782408747E-01 + 0.60392609189439 -1.99093359270841E-01 -2.49420679345205E-01 5.56909076055238E-01 9.93886613562799E-02 1.94530566724301E-01 2.90924887384135E-01 -4.35436064717830E-01 -6.74787382896998E-01 + 0.20540391443749 1.71048927465774E-01 1.12734431745030E-01 -7.51591860613402E-01 5.74938206505096E-03 -3.98873885186911E-01 3.30526918281965E-01 3.63488468099993E-01 -7.24603562155262E-01 + 0.05906244855792 -7.94611031852314E-02 9.61567705578196E-01 2.30469421287335E-01 -3.18464502172913E-02 -8.94952505322124E-01 1.27231016150671E-01 8.16164113910693E-01 5.87588283525227E-02 + +############################################################################################################################# +# Tantal +############################################################################################################################# + +Ta TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 + 1 + 2 0 3 6 4 3 3 2 + 3.28440558552247 1.14517381990265E-01 -7.58597709740380E-03 5.56285902625133E-01 -1.57922154301114E-01 6.45227633402582E-01 1.05260151052171E-01 1.01650139409888E-01 -1.75478830344586E-01 3.77422149203548E-02 -7.51909903148706E-03 3.06132940303786E-02 3.21374084146534E-02 + 3.11931638509114 2.56348555723833E-01 2.30642186887009E-01 -6.34436990982444E-01 2.22216680010337E-01 -5.71267745901552E-01 -4.22826379749904E-02 -1.55090577714736E-01 2.03160184826194E-01 -4.81612011198184E-02 -3.72523030560664E-02 -1.58960257332718E-02 4.16119431255158E-02 + 1.05018258522389 -4.67061269527651E-01 -3.01437144547840E-01 2.38010602100028E-01 1.94125515625731E-02 -2.85214736280897E-01 -4.96975347161458E-01 5.47279502663120E-01 4.34103864217131E-01 3.73278413710553E-02 7.86386018939537E-01 -1.37022891301738E-01 -8.08806199210721E-01 + 0.44792406646758 -4.39110139210803E-02 -2.84416676601621E-01 1.30179939450476E-01 9.25791395603519E-01 -2.60437132361839E-01 -1.67058713072170E-01 -2.80855273872879E-01 7.87385011825516E-01 -1.73203524948547E-01 -5.24288817007316E-01 -8.72521932781644E-01 -1.59611691494308E-01 + 0.17094818095847 -7.17113530043627E-01 -2.18981150942838E-01 -4.19350991671103E-01 -1.45751492385275E-01 -2.97747088093412E-01 7.48903005346690E-01 -1.16045828594412E-01 3.19991897115420E-01 7.06041909839623E-01 1.19455237664651E-01 -4.53997141041151E-01 5.61981672834845E-01 + 0.05435572681287 -4.32255671556095E-01 8.52664466287261E-01 1.96429583950073E-01 2.16726296147613E-01 -1.39664560334814E-01 3.89080529465898E-01 7.57464843164681E-01 -1.30831889870337E-01 6.82911426667906E-01 -3.01669423108725E-01 1.12369669374148E-01 4.20579674270105E-02 + +Ta TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 + 1 + 2 0 3 6 4 3 3 1 + 3.28440558552247 1.14517381990265E-01 -7.58597709740380E-03 5.56285902625133E-01 -1.57922154301114E-01 6.45227633402582E-01 1.05260151052171E-01 1.01650139409888E-01 -1.75478830344586E-01 3.77422149203548E-02 -7.51909903148706E-03 3.06132940303786E-02 + 3.11931638509114 2.56348555723833E-01 2.30642186887009E-01 -6.34436990982444E-01 2.22216680010337E-01 -5.71267745901552E-01 -4.22826379749904E-02 -1.55090577714736E-01 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2.20149856340426E-01 -4.79902949536910E-01 -4.46877682327877E-01 + 0.97368577457399 2.91688770012598E-01 5.58231728023940E-01 -2.85418475432241E-01 -2.85001941804447E-01 1.44000961303469E-01 -3.81230411798787E-01 -3.47981147276585E-01 7.67278520315335E-01 6.33229675172210E-01 + 0.20479516516504 -2.81109604087220E-01 -6.48717245917228E-01 1.76921272277500E-01 5.23456038469080E-01 -8.03386352271818E-01 -6.72204437553327E-02 3.86434669217848E-01 6.71878395709682E-02 6.30545126219896E-01 + 0.06690336482909 -8.96881841004977E-01 4.39004948235652E-01 3.79621409523795E-02 7.84986908882480E-01 5.74228387630653E-01 1.03666831257086E-01 8.25294740271531E-01 4.20074547553491E-01 -4.16336320646961E-02 + +Pb TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 + 1 + 2 0 2 4 3 3 1 + 1.16627856611620 -1.77476801903761E-01 -2.73528660475618E-01 -9.41166315351308E-01 1.69006573366482E-01 6.39988356625319E-02 -9.16186647555059E-01 2.20149856340426E-01 + 0.97368577457399 2.91688770012598E-01 5.58231728023940E-01 -2.85418475432241E-01 -2.85001941804447E-01 1.44000961303469E-01 -3.81230411798787E-01 -3.47981147276585E-01 + 0.20479516516504 -2.81109604087220E-01 -6.48717245917228E-01 1.76921272277500E-01 5.23456038469080E-01 -8.03386352271818E-01 -6.72204437553327E-02 3.86434669217848E-01 + 0.06690336482909 -8.96881841004977E-01 4.39004948235652E-01 3.79621409523795E-02 7.84986908882480E-01 5.74228387630653E-01 1.03666831257086E-01 8.25294740271531E-01 + +Pb DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 + 1 + 2 0 2 4 2 2 1 + 1.16627856611620 -1.77476801903761E-01 -2.73528660475618E-01 1.69006573366482E-01 6.39988356625319E-02 2.20149856340426E-01 + 0.97368577457399 2.91688770012598E-01 5.58231728023940E-01 -2.85001941804447E-01 1.44000961303469E-01 -3.47981147276585E-01 + 0.20479516516504 -2.81109604087220E-01 -6.48717245917228E-01 5.23456038469080E-01 -8.03386352271818E-01 3.86434669217848E-01 + 0.06690336482909 -8.96881841004977E-01 4.39004948235652E-01 7.84986908882480E-01 5.74228387630653E-01 8.25294740271531E-01 + +############################################################################################################################# +# Bismut +############################################################################################################################# + +Bi TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 + 1 + 2 0 3 5 3 3 2 1 + 1.47627858007351 -2.82187561552636E-01 9.60204183123901E-02 -2.54760844466001E-01 -1.14745807427105E-01 8.75832102813792E-02 -1.74962913791965E-01 -1.62682616587558E-01 -5.46612550804368E-02 -1.42751601191757E-01 + 1.11285205915831 5.78010547870005E-01 -2.59012653523619E-01 2.95284197759536E-01 3.01653330805259E-01 -2.28285985628545E-01 3.02331543979161E-01 3.22673920229910E-01 1.54930200633525E-01 2.05740879467544E-01 + 0.24498427085242 -6.90552297857776E-01 1.83595353934608E-01 2.78806544455374E-01 -7.65332593955242E-01 4.83602369795683E-01 1.72315499070456E-02 -7.45984888427603E-01 -5.38209099376028E-01 8.84410093507384E-01 + 0.10523110071853 2.93277635167467E-01 9.14667662092699E-01 2.65652244631354E-01 4.48069823333837E-01 7.89507883164356E-01 4.04642678939248E-01 -4.19788157363198E-01 6.68866991232678E-01 -2.58756999438647E-01 + 0.04127520818927 1.52969733247847E-01 2.31015883690430E-01 -8.36420916985972E-01 3.30663154493087E-01 2.88133199044727E-01 -8.44956207374839E-01 -3.69730113243370E-01 4.85753737518175E-01 2.96911220092607E-01 + +Bi TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 + 1 + 2 0 2 5 3 3 1 + 1.47627858007351 -2.82187561552636E-01 9.60204183123901E-02 -2.54760844466001E-01 -1.14745807427105E-01 8.75832102813792E-02 -1.74962913791965E-01 -1.62682616587558E-01 + 1.11285205915831 5.78010547870005E-01 -2.59012653523619E-01 2.95284197759536E-01 3.01653330805259E-01 -2.28285985628545E-01 3.02331543979161E-01 3.22673920229910E-01 + 0.24498427085242 -6.90552297857776E-01 1.83595353934608E-01 2.78806544455374E-01 -7.65332593955242E-01 4.83602369795683E-01 1.72315499070456E-02 -7.45984888427603E-01 + 0.10523110071853 2.93277635167467E-01 9.14667662092699E-01 2.65652244631354E-01 4.48069823333837E-01 7.89507883164356E-01 4.04642678939248E-01 -4.19788157363198E-01 + 0.04127520818927 1.52969733247847E-01 2.31015883690430E-01 -8.36420916985972E-01 3.30663154493087E-01 2.88133199044727E-01 -8.44956207374839E-01 -3.69730113243370E-01 + +Bi DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 + 1 + 2 0 2 5 2 2 1 + 1.47627858007351 -2.82187561552636E-01 9.60204183123901E-02 -1.14745807427105E-01 8.75832102813792E-02 -1.62682616587558E-01 + 1.11285205915831 5.78010547870005E-01 -2.59012653523619E-01 3.01653330805259E-01 -2.28285985628545E-01 3.22673920229910E-01 + 0.24498427085242 -6.90552297857776E-01 1.83595353934608E-01 -7.65332593955242E-01 4.83602369795683E-01 -7.45984888427603E-01 + 0.10523110071853 2.93277635167467E-01 9.14667662092699E-01 4.48069823333837E-01 7.89507883164356E-01 -4.19788157363198E-01 + 0.04127520818927 1.52969733247847E-01 2.31015883690430E-01 3.30663154493087E-01 2.88133199044727E-01 -3.69730113243370E-01 + +############################################################################################################################# +# Polonium +############################################################################################################################# + +Po TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 + 1 + 2 0 3 5 3 3 2 1 + 1.53095741824455 -1.18824174166383E-01 -5.39066385105372E-01 5.53112760213751E-02 -1.84375014262949E-01 -2.15116555809204E-01 2.98726420183634E-01 -3.90966215702034E-01 2.96123482255377E-01 -3.96295360650873E-01 + 1.38187435895955 1.98421721353269E-01 6.98016787232213E-01 -3.83552884490650E-01 2.77866200569863E-01 3.06910503542028E-01 -3.70470431784868E-01 4.98052004901861E-01 -2.48634892374607E-01 4.50749078947616E-01 + 0.25777263318886 -1.04186802199319E-01 -3.97691294591936E-01 -7.24353254771002E-01 -4.75303298208827E-01 -6.06122828392075E-01 1.36469827595599E-01 -6.81892589143767E-01 -6.27179981253572E-01 7.73398374320854E-01 + 0.10179823497645 -9.55415074618522E-01 2.46031853353011E-01 -9.64371690344301E-02 -6.87675651893322E-01 1.69076041677109E-01 -6.72667733082476E-01 -3.41982252597360E-01 3.22234003350638E-01 9.49704199182826E-03 + 0.03336045249878 -1.51118435566435E-01 5.90758709873808E-02 5.61996514468790E-01 -4.35872918637200E-01 6.80851833562308E-01 5.49916622846696E-01 -1.30997154061115E-01 5.94392203641844E-01 2.03813678995636E-01 + +Po TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 + 1 + 2 0 2 5 3 3 1 + 1.53095741824455 -1.18824174166383E-01 -5.39066385105372E-01 5.53112760213751E-02 -1.84375014262949E-01 -2.15116555809204E-01 2.98726420183634E-01 -3.90966215702034E-01 + 1.38187435895955 1.98421721353269E-01 6.98016787232213E-01 -3.83552884490650E-01 2.77866200569863E-01 3.06910503542028E-01 -3.70470431784868E-01 4.98052004901861E-01 + 0.25777263318886 -1.04186802199319E-01 -3.97691294591936E-01 -7.24353254771002E-01 -4.75303298208827E-01 -6.06122828392075E-01 1.36469827595599E-01 -6.81892589143767E-01 + 0.10179823497645 -9.55415074618522E-01 2.46031853353011E-01 -9.64371690344301E-02 -6.87675651893322E-01 1.69076041677109E-01 -6.72667733082476E-01 -3.41982252597360E-01 + 0.03336045249878 -1.51118435566435E-01 5.90758709873808E-02 5.61996514468790E-01 -4.35872918637200E-01 6.80851833562308E-01 5.49916622846696E-01 -1.30997154061115E-01 + +Po DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 + 1 + 2 0 2 5 2 2 1 + 1.53095741824455 -1.18824174166383E-01 -5.39066385105372E-01 -1.84375014262949E-01 -2.15116555809204E-01 -3.90966215702034E-01 + 1.38187435895955 1.98421721353269E-01 6.98016787232213E-01 2.77866200569863E-01 3.06910503542028E-01 4.98052004901861E-01 + 0.25777263318886 -1.04186802199319E-01 -3.97691294591936E-01 -4.75303298208827E-01 -6.06122828392075E-01 -6.81892589143767E-01 + 0.10179823497645 -9.55415074618522E-01 2.46031853353011E-01 -6.87675651893322E-01 1.69076041677109E-01 -3.41982252597360E-01 + 0.03336045249878 -1.51118435566435E-01 5.90758709873808E-02 -4.35872918637200E-01 6.80851833562308E-01 -1.30997154061115E-01 + +############################################################################################################################# +# Astat +############################################################################################################################# + +At TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 + 1 + 2 0 3 5 3 3 2 1 + 1.61836234116518 -3.83848155401172E-01 -3.04225776753543E-01 6.77974668707212E-01 -1.55126690862641E-01 -2.77836421874645E-01 -7.26552664189056E-01 -2.12656678348743E-01 1.04989243444961E-01 7.95329989519746E-02 + 1.37634627768430 5.53252339401528E-01 5.06286650935126E-01 1.29430068041336E-01 2.85109681992084E-01 4.45326225262260E-01 -2.89957168271614E-01 3.32972391589689E-01 -3.73414556532569E-02 -1.61102266498196E-01 + 0.46640659264684 1.31373197493516E-01 -5.15572386032355E-01 -6.20504653558441E-01 -1.89876786729200E-01 -1.68497072636014E-01 6.12692196126661E-01 -8.97834308265923E-02 -4.77751503743678E-01 6.41901927041834E-01 + 0.20648507818133 -5.91149153282079E-01 1.19858799279202E-01 -2.86352234838639E-01 -5.13023178785625E-01 -5.49894440475248E-01 -1.04102930683562E-01 -9.14068432828593E-01 -8.26999208716538E-03 7.42791977289092E-01 + 0.07472162490667 4.24094569755456E-01 -6.09048016858974E-01 2.37854111995983E-01 -7.71623096405535E-01 6.27468179767762E-01 -4.26253370224182E-02 -1.80099763467241E-02 8.71359846648951E-01 -6.27897789595607E-02 + +At TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 + 1 + 2 0 2 5 3 3 1 + 1.61836234116518 -3.83848155401172E-01 -3.04225776753543E-01 6.77974668707212E-01 -1.55126690862641E-01 -2.77836421874645E-01 -7.26552664189056E-01 -2.12656678348743E-01 + 1.37634627768430 5.53252339401528E-01 5.06286650935126E-01 1.29430068041336E-01 2.85109681992084E-01 4.45326225262260E-01 -2.89957168271614E-01 3.32972391589689E-01 + 0.46640659264684 1.31373197493516E-01 -5.15572386032355E-01 -6.20504653558441E-01 -1.89876786729200E-01 -1.68497072636014E-01 6.12692196126661E-01 -8.97834308265923E-02 + 0.20648507818133 -5.91149153282079E-01 1.19858799279202E-01 -2.86352234838639E-01 -5.13023178785625E-01 -5.49894440475248E-01 -1.04102930683562E-01 -9.14068432828593E-01 + 0.07472162490667 4.24094569755456E-01 -6.09048016858974E-01 2.37854111995983E-01 -7.71623096405535E-01 6.27468179767762E-01 -4.26253370224182E-02 -1.80099763467241E-02 + +At DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 + 1 + 2 0 2 5 2 2 1 + 1.61836234116518 -3.83848155401172E-01 -3.04225776753543E-01 -1.55126690862641E-01 -2.77836421874645E-01 -2.12656678348743E-01 + 1.37634627768430 5.53252339401528E-01 5.06286650935126E-01 2.85109681992084E-01 4.45326225262260E-01 3.32972391589689E-01 + 0.46640659264684 1.31373197493516E-01 -5.15572386032355E-01 -1.89876786729200E-01 -1.68497072636014E-01 -8.97834308265923E-02 + 0.20648507818133 -5.91149153282079E-01 1.19858799279202E-01 -5.13023178785625E-01 -5.49894440475248E-01 -9.14068432828593E-01 + 0.07472162490667 4.24094569755456E-01 -6.09048016858974E-01 -7.71623096405535E-01 6.27468179767762E-01 -1.80099763467241E-02 + +############################################################################################################################# +# Radon +############################################################################################################################# + +Rn TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 + 1 + 2 0 3 4 3 3 2 1 + 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 1.60504967508642E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.37132145230472E-01 -5.60428538144614E-02 -8.03369299096880E-02 -2.83561403901141E-02 + 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 -1.55085638654659E-01 5.59121049341645E-01 1.67252884286955E-01 -7.78593110651424E-01 1.57425921360600E-01 -1.13326537102999E-01 2.02925523429333E-02 + 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -6.17332580685646E-01 -5.57702024477237E-01 -4.58715586933743E-01 -3.16859179531415E-01 -4.23476787614473E-01 8.88409491788345E-01 9.68725422907316E-01 + 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 7.54378608466681E-01 4.43589099853231E-01 -8.68568474705745E-01 6.98719325117752E-02 -8.90361549131489E-01 -4.37529025987194E-01 2.45672946485009E-01 + +Rn TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 + 1 + 2 0 2 4 3 3 1 + 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 1.60504967508642E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.37132145230472E-01 -5.60428538144614E-02 + 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 -1.55085638654659E-01 5.59121049341645E-01 1.67252884286955E-01 -7.78593110651424E-01 1.57425921360600E-01 + 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -6.17332580685646E-01 -5.57702024477237E-01 -4.58715586933743E-01 -3.16859179531415E-01 -4.23476787614473E-01 + 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 7.54378608466681E-01 4.43589099853231E-01 -8.68568474705745E-01 6.98719325117752E-02 -8.90361549131489E-01 + +Rn DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 + 1 + 2 0 2 4 2 2 1 + 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.60428538144614E-02 + 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 5.59121049341645E-01 1.67252884286955E-01 1.57425921360600E-01 + 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -5.57702024477237E-01 -4.58715586933743E-01 -4.23476787614473E-01 + 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 4.43589099853231E-01 -8.68568474705745E-01 -8.90361549131489E-01 + + +############################################################################################################################# +# MOLOPT basis sets optimized with SCAN pseudopotentials +############################################################################################################################# +# +# DZVP +# TZVP +# TZV2P +# + +############################################################################################################################# +# Hydrogen +############################################################################################################################# + +H TZV2P-MOLOPT-SCAN-GTH-q1 TZV2P-MOLOPT-MGGA-GTH-q1 + 1 + 2 0 2 5 3 2 1 + 9.16876514496744 4.30245721944096E-02 -3.89199332255518E-02 1.05597841287996E-01 -1.03225299298647E-01 1.47849610372066E-01 5.89397100894678E-04 + 2.16119406948452 1.67758655334156E-01 -2.29436993766244E-01 9.00816001060512E-01 3.18679005482070E-01 -4.59921573561831E-01 9.06454549928757E-04 + 0.61986766123499 5.51924571472773E-01 -2.73974309763091E-01 8.95041468250578E-02 4.58038932787715E-01 -6.65599039198367E-01 -4.14822793772387E-04 + 0.16131600752250 6.99078574975625E-01 -2.64330500496994E-01 -3.83347452986213E-01 8.23091485416057E-01 5.67905974411887E-01 9.99996815399554E-01 + 0.41225503616229 4.20326460221825E-01 8.94936516623427E-01 1.49710941947358E-01 2.25604019455304E-02 -3.27622058282529E-02 -2.24233449917807E-03 + +H TZVP-MOLOPT-SCAN-GTH-q1 TZVP-MOLOPT-MGGA-GTH-q1 + 1 + 2 0 1 5 3 1 + 9.16876514496744 4.30245721944096E-02 -3.89199332255518E-02 1.05597841287996E-01 -1.03225299298647E-01 + 2.16119406948452 1.67758655334156E-01 -2.29436993766244E-01 9.00816001060512E-01 3.18679005482070E-01 + 0.61986766123499 5.51924571472773E-01 -2.73974309763091E-01 8.95041468250578E-02 4.58038932787715E-01 + 0.16131600752250 6.99078574975625E-01 -2.64330500496994E-01 -3.83347452986213E-01 8.23091485416057E-01 + 0.41225503616229 4.20326460221825E-01 8.94936516623427E-01 1.49710941947358E-01 2.25604019455304E-02 + +H DZVP-MOLOPT-SCAN-GTH-q1 DZVP-MOLOPT-MGGA-GTH-q1 + 1 + 2 0 1 5 2 1 + 9.16876514496744 4.30245721944096E-02 -3.89199332255518E-02 -1.03225299298647E-01 + 2.16119406948452 1.67758655334156E-01 -2.29436993766244E-01 3.18679005482070E-01 + 0.61986766123499 5.51924571472773E-01 -2.73974309763091E-01 4.58038932787715E-01 + 0.16131600752250 6.99078574975625E-01 -2.64330500496994E-01 8.23091485416057E-01 + 0.41225503616229 4.20326460221825E-01 8.94936516623427E-01 2.25604019455304E-02 + +############################################################################################################################# +# Helium +############################################################################################################################# + +He TZV2P-MOLOPT-SCAN-GTH-q2 TZV2P-MOLOPT-MGGA-GTH-q2 + 1 + 2 0 2 5 3 2 1 + 38.33601469298428 1.04222310333050E-02 -7.58099928414021E-03 6.94718343715080E-01 -3.47778013719456E-04 9.05708843911612E-01 -9.59910348731521E-02 + 7.26443781545199 1.81331501362013E-01 -1.18454380584309E-01 1.05806007756617E-01 1.41745976009744E-02 3.68972377002921E-01 7.09696200423586E-02 + 1.71565397899399 4.77016046185351E-01 -3.92611418084812E-01 -5.70926908691290E-01 4.14973440850794E-01 -1.68366360760698E-01 4.63167053585037E-01 + 0.49890911277864 7.04349277990170E-01 -3.05382503789461E-01 4.14220790370302E-01 6.50958046930409E-01 -1.91352189463979E-02 7.29166050658523E-01 + 0.15757916661576 4.93313338549149E-01 8.59365398965396E-01 -9.29253107909419E-02 -6.35491639880733E-01 -1.21809223908447E-01 -4.89430470338160E-01 + +He TZVP-MOLOPT-SCAN-GTH-q2 TZVP-MOLOPT-MGGA-GTH-q2 + 1 + 2 0 1 5 3 1 + 38.33601469298428 1.04222310333050E-02 -7.58099928414021E-03 6.94718343715080E-01 -3.47778013719456E-04 + 7.26443781545199 1.81331501362013E-01 -1.18454380584309E-01 1.05806007756617E-01 1.41745976009744E-02 + 1.71565397899399 4.77016046185351E-01 -3.92611418084812E-01 -5.70926908691290E-01 4.14973440850794E-01 + 0.49890911277864 7.04349277990170E-01 -3.05382503789461E-01 4.14220790370302E-01 6.50958046930409E-01 + 0.15757916661576 4.93313338549149E-01 8.59365398965396E-01 -9.29253107909419E-02 -6.35491639880733E-01 + +He DZVP-MOLOPT-SCAN-GTH-q2 DZVP-MOLOPT-MGGA-GTH-q2 + 1 + 2 0 1 5 2 1 + 38.33601469298428 1.04222310333050E-02 -7.58099928414021E-03 -3.47778013719456E-04 + 7.26443781545199 1.81331501362013E-01 -1.18454380584309E-01 1.41745976009744E-02 + 1.71565397899399 4.77016046185351E-01 -3.92611418084812E-01 4.14973440850794E-01 + 0.49890911277864 7.04349277990170E-01 -3.05382503789461E-01 6.50958046930409E-01 + 0.15757916661576 4.93313338549149E-01 8.59365398965396E-01 -6.35491639880733E-01 + +############################################################################################################################# +# Lithium +############################################################################################################################# + +Li TZV2P-MOLOPT-SCAN-GTH-q1 TZV2P-MOLOPT-MGGA-GTH-q1 + 1 + 2 0 2 4 3 2 1 + 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 -1.03673149545995E-02 5.38895380355749E-04 + 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 -5.35113537043150E-03 3.20585097997588E-05 + 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 -4.74440664887803E-01 9.99999815986497E-01 + 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 8.80210167875661E-01 2.76750778591919E-04 + +Li TZVP-MOLOPT-SCAN-GTH-q1 TZVP-MOLOPT-MGGA-GTH-q1 + 1 + 2 0 1 4 3 1 + 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 + 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 + 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 + 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 + +Li DZVP-MOLOPT-SCAN-GTH-q1 DZVP-MOLOPT-MGGA-GTH-q1 + 1 + 2 0 1 4 2 1 + 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 1.30322609738977E-02 + 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 9.22552680884175E-03 + 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 8.80070309524562E-01 + 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 4.74574862505748E-01 + +Li TZV2P-MOLOPT-SCAN-GTH-q3 TZV2P-MOLOPT-MGGA-GTH-q3 + 1 + 2 0 2 5 4 2 1 + 7.16844236582156 4.59040179831200E-01 6.55252641697574E-02 -5.34888781493631E-02 -2.41570913427901E-01 -5.32633706247447E-02 -1.69411617207702E-01 -1.66252934118833E-02 + 1.96646004737787 6.89625406668714E-01 2.24512114641720E-01 9.75628527153406E-03 -4.53826062584550E-01 -1.02755993819427E-02 -9.03305333817658E-02 6.14026098223695E-04 + 0.61528504043118 4.06022964827583E-01 3.90565729423524E-01 3.94146870355341E-02 8.25164883258223E-01 -3.16520477058582E-01 -6.04793554985702E-01 2.23357457067050E-01 + 0.12335967570440 3.31113892191300E-01 -7.59029087208403E-01 -5.08022279639505E-01 2.19255673705486E-01 -8.26096787687311E-01 5.48827905120850E-01 9.52355926705279E-01 + 0.04150141768068 1.98009732609532E-01 -4.65439583518673E-01 8.58722074158918E-01 8.19467125027632E-02 -4.63072683692687E-01 -5.44199214536784E-01 2.07009318226959E-01 + +Li TZVP-MOLOPT-SCAN-GTH-q3 TZVP-MOLOPT-MGGA-GTH-q3 + 1 + 2 0 1 5 4 1 + 7.16844236582156 4.59040179831200E-01 6.55252641697574E-02 -5.34888781493631E-02 -2.41570913427901E-01 -5.32633706247447E-02 + 1.96646004737787 6.89625406668714E-01 2.24512114641720E-01 9.75628527153406E-03 -4.53826062584550E-01 -1.02755993819427E-02 + 0.61528504043118 4.06022964827583E-01 3.90565729423524E-01 3.94146870355341E-02 8.25164883258223E-01 -3.16520477058582E-01 + 0.12335967570440 3.31113892191300E-01 -7.59029087208403E-01 -5.08022279639505E-01 2.19255673705486E-01 -8.26096787687311E-01 + 0.04150141768068 1.98009732609532E-01 -4.65439583518673E-01 8.58722074158918E-01 8.19467125027632E-02 -4.63072683692687E-01 + +Li DZVP-MOLOPT-SCAN-GTH-q3 DZVP-MOLOPT-MGGA-GTH-q3 + 1 + 2 0 1 5 3 1 + 7.16844236582156 4.59040179831200E-01 6.55252641697574E-02 -5.34888781493631E-02 -5.32633706247447E-02 + 1.96646004737787 6.89625406668714E-01 2.24512114641720E-01 9.75628527153406E-03 -1.02755993819427E-02 + 0.61528504043118 4.06022964827583E-01 3.90565729423524E-01 3.94146870355341E-02 -3.16520477058582E-01 + 0.12335967570440 3.31113892191300E-01 -7.59029087208403E-01 -5.08022279639505E-01 -8.26096787687311E-01 + 0.04150141768068 1.98009732609532E-01 -4.65439583518673E-01 8.58722074158918E-01 -4.63072683692687E-01 + +############################################################################################################################# +# Beryllium +############################################################################################################################# + +Be TZV2P-MOLOPT-SCAN-GTH-q2 TZV2P-MOLOPT-MGGA-GTH-q2 + 1 + 2 0 2 5 3 2 1 + 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 -9.01856393914689E-02 9.77310235908170E-02 + 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 -6.33654897222628E-01 6.52204714856588E-01 + 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 4.31409769055418E-01 1.90315252266595E-01 + 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 8.02161518348421E-02 7.01690228976074E-01 + 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 6.30713089940024E-01 -1.91019853054426E-01 + +Be TZVP-MOLOPT-SCAN-GTH-q2 TZVP-MOLOPT-MGGA-GTH-q2 + 1 + 2 0 1 5 3 1 + 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 + 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 + 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 + 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 + 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 + +Be DZVP-MOLOPT-SCAN-GTH-q2 DZVP-MOLOPT-MGGA-GTH-q2 + 1 + 2 0 1 5 2 1 + 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 9.28330820229291E-02 + 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 4.90759385524516E-01 + 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 6.79309888316935E-02 + 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 7.85056907810377E-01 + 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 3.60011495173807E-01 + +Be TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 2 6 4 2 1 + 15.01377637427408 -2.40510223119198E-01 6.03102625441948E-02 -4.99886383847676E-02 5.25555864333394E-02 1.37703326057228E-02 -4.65705495849297E-03 -1.20897867820564E-02 + 6.83529512910521 -5.36645490925219E-01 1.21962287840024E-01 -2.13253417862753E-01 1.59029942088180E-01 -2.21919939752416E-02 -9.02182086514852E-02 4.06541821259288E-02 + 2.13465411675177 -6.94249999440827E-01 3.30280797778627E-01 4.34035192760556E-01 -7.64945312228299E-02 -8.86818949586169E-02 -1.26712324376511E-02 1.71155240378864E-03 + 0.65769565289362 -1.88269612985260E-01 1.30839466253724E-01 -8.51625505925522E-01 1.41822975650634E-01 -3.81732419167323E-01 -5.93124676707612E-01 5.36500129401319E-01 + 0.21610958539166 -2.33610908694001E-01 -7.25465964242419E-01 1.23936030921602E-01 6.16572259339964E-01 -8.35157021926512E-01 -9.15896272682519E-02 8.38562277980826E-01 + 0.06662687418727 -2.86642432460271E-01 -5.73570079407608E-01 -1.51695171789009E-01 -7.52210653432328E-01 -3.85027951885812E-01 7.94665265751999E-01 8.47293468615260E-02 + +Be TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 1 6 4 1 + 15.01377637427408 -2.40510223119198E-01 6.03102625441948E-02 -4.99886383847676E-02 5.25555864333394E-02 1.37703326057228E-02 + 6.83529512910521 -5.36645490925219E-01 1.21962287840024E-01 -2.13253417862753E-01 1.59029942088180E-01 -2.21919939752416E-02 + 2.13465411675177 -6.94249999440827E-01 3.30280797778627E-01 4.34035192760556E-01 -7.64945312228299E-02 -8.86818949586169E-02 + 0.65769565289362 -1.88269612985260E-01 1.30839466253724E-01 -8.51625505925522E-01 1.41822975650634E-01 -3.81732419167323E-01 + 0.21610958539166 -2.33610908694001E-01 -7.25465964242419E-01 1.23936030921602E-01 6.16572259339964E-01 -8.35157021926512E-01 + 0.06662687418727 -2.86642432460271E-01 -5.73570079407608E-01 -1.51695171789009E-01 -7.52210653432328E-01 -3.85027951885812E-01 +Be DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 1 6 3 1 + 15.01377637427408 -2.40510223119198E-01 6.03102625441948E-02 5.25555864333394E-02 1.37703326057228E-02 + 6.83529512910521 -5.36645490925219E-01 1.21962287840024E-01 1.59029942088180E-01 -2.21919939752416E-02 + 2.13465411675177 -6.94249999440827E-01 3.30280797778627E-01 -7.64945312228299E-02 -8.86818949586169E-02 + 0.65769565289362 -1.88269612985260E-01 1.30839466253724E-01 1.41822975650634E-01 -3.81732419167323E-01 + 0.21610958539166 -2.33610908694001E-01 -7.25465964242419E-01 6.16572259339964E-01 -8.35157021926512E-01 + 0.06662687418727 -2.86642432460271E-01 -5.73570079407608E-01 -7.52210653432328E-01 -3.85027951885812E-01 + +############################################################################################################################# +# Boron +############################################################################################################################# + +B TZV2P-MOLOPT-SCAN-GTH-q3 TZV2P-MOLOPT-MGGA-GTH-q3 + 1 + 2 0 3 5 3 3 2 1 + 3.65988726090151 -1.63931717391878E-01 1.43039480146903E-01 -6.47015491747605E-01 -9.82563493612261E-02 8.59682867544174E-02 1.18890337194806E-01 -1.17987384907779E-01 1.48804413490203E-01 7.78557259036178E-02 + 1.27972732283840 -2.60179746144549E-01 1.42130404338348E-01 -4.15736112465491E-01 -2.35518016243385E-01 2.82827837664396E-01 6.76811674223639E-01 4.27474251187594E-01 -8.43539388651420E-01 2.27718291926785E-01 + 0.54616677814259 4.80282079929407E-01 -2.85822610121461E-01 2.89838611320971E-01 -5.47597912886026E-01 3.68307680553495E-01 2.69811892117801E-01 4.34001973757363E-01 -4.54848511974708E-02 8.89587997400011E-02 + 0.22370469741326 7.50352476860196E-01 -1.48572474286656E-01 -5.44961755873801E-01 -6.57102846745137E-01 1.71955486235345E-01 -6.37141016239051E-01 7.73438906055056E-01 5.14026797785163E-01 9.64951452409862E-01 + 0.08171614349639 3.34265128150633E-01 9.24970437749022E-01 1.65965967153391E-01 -4.50809636584324E-01 -8.64522198161194E-01 2.21458604831655E-01 1.29534886996904E-01 2.47503327255764E-03 5.51170745493980E-02 + +B TZVP-MOLOPT-SCAN-GTH-q3 TZVP-MOLOPT-MGGA-GTH-q3 + 1 + 2 0 2 5 3 3 1 + 3.65988726090151 -1.63931717391878E-01 1.43039480146903E-01 -6.47015491747605E-01 -9.82563493612261E-02 8.59682867544174E-02 1.18890337194806E-01 -1.17987384907779E-01 + 1.27972732283840 -2.60179746144549E-01 1.42130404338348E-01 -4.15736112465491E-01 -2.35518016243385E-01 2.82827837664396E-01 6.76811674223639E-01 4.27474251187594E-01 + 0.54616677814259 4.80282079929407E-01 -2.85822610121461E-01 2.89838611320971E-01 -5.47597912886026E-01 3.68307680553495E-01 2.69811892117801E-01 4.34001973757363E-01 + 0.22370469741326 7.50352476860196E-01 -1.48572474286656E-01 -5.44961755873801E-01 -6.57102846745137E-01 1.71955486235345E-01 -6.37141016239051E-01 7.73438906055056E-01 + 0.08171614349639 3.34265128150633E-01 9.24970437749022E-01 1.65965967153391E-01 -4.50809636584324E-01 -8.64522198161194E-01 2.21458604831655E-01 1.29534886996904E-01 + +B DZVP-MOLOPT-SCAN-GTH-q3 DZVP-MOLOPT-MGGA-GTH-q3 + 1 + 2 0 2 5 2 2 1 + 3.65988726090151 -1.63931717391878E-01 1.43039480146903E-01 -9.82563493612261E-02 8.59682867544174E-02 -1.17987384907779E-01 + 1.27972732283840 -2.60179746144549E-01 1.42130404338348E-01 -2.35518016243385E-01 2.82827837664396E-01 4.27474251187594E-01 + 0.54616677814259 4.80282079929407E-01 -2.85822610121461E-01 -5.47597912886026E-01 3.68307680553495E-01 4.34001973757363E-01 + 0.22370469741326 7.50352476860196E-01 -1.48572474286656E-01 -6.57102846745137E-01 1.71955486235345E-01 7.73438906055056E-01 + 0.08171614349639 3.34265128150633E-01 9.24970437749022E-01 -4.50809636584324E-01 -8.64522198161194E-01 1.29534886996904E-01 + +############################################################################################################################# +# Carbon +############################################################################################################################# + +C TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 3 5 3 3 2 1 + 5.62346013427220 -1.55253500731420E-01 5.81156225081139E-02 -2.32186542838356E-01 -9.29774868419450E-02 6.15864535855770E-02 9.86399689537923E-02 -8.37519672759395E-02 9.90783094230167E-02 -7.20623334339043E-04 + 2.09855872766266 -2.36394508865927E-01 1.09598535828912E-01 -5.10089788597870E-01 -2.48489734215218E-01 2.22870166784096E-01 5.03804845853325E-01 2.49479844044917E-01 -3.05939752143157E-01 1.08954507083180E-01 + 0.82051076634244 4.67426079878225E-01 -1.58417931802923E-01 5.98044616665820E-01 -5.81990872631545E-01 3.41552398929665E-01 4.45786488432128E-01 5.62523929081207E-01 -6.83434126671942E-01 -3.22931051133369E-03 + 0.31733139976061 8.30527918853097E-01 3.37009387490952E-03 -5.47290507350280E-01 -6.83456388910509E-01 8.65714462205002E-02 -6.95627947381305E-01 7.72454993535448E-01 6.35064830723212E-01 9.94039941743435E-01 + 0.11111607198944 1.08398443456976E-01 9.79542309813727E-01 1.69450741911206E-01 -3.51826701035020E-01 -9.06853538878833E-01 2.32006464075739E-01 1.32761167386880E-01 -1.61848113795370E-01 1.60058133198670E-03 + +C TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 2 5 3 3 1 + 5.62346013427220 -1.55253500731420E-01 5.81156225081139E-02 -2.32186542838356E-01 -9.29774868419450E-02 6.15864535855770E-02 9.86399689537923E-02 -8.37519672759395E-02 + 2.09855872766266 -2.36394508865927E-01 1.09598535828912E-01 -5.10089788597870E-01 -2.48489734215218E-01 2.22870166784096E-01 5.03804845853325E-01 2.49479844044917E-01 + 0.82051076634244 4.67426079878225E-01 -1.58417931802923E-01 5.98044616665820E-01 -5.81990872631545E-01 3.41552398929665E-01 4.45786488432128E-01 5.62523929081207E-01 + 0.31733139976061 8.30527918853097E-01 3.37009387490952E-03 -5.47290507350280E-01 -6.83456388910509E-01 8.65714462205002E-02 -6.95627947381305E-01 7.72454993535448E-01 + 0.11111607198944 1.08398443456976E-01 9.79542309813727E-01 1.69450741911206E-01 -3.51826701035020E-01 -9.06853538878833E-01 2.32006464075739E-01 1.32761167386880E-01 + +C DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 2 5 2 2 1 + 5.62346013427220 -1.55253500731420E-01 5.81156225081139E-02 -9.29774868419450E-02 6.15864535855770E-02 -8.37519672759395E-02 + 2.09855872766266 -2.36394508865927E-01 1.09598535828912E-01 -2.48489734215218E-01 2.22870166784096E-01 2.49479844044917E-01 + 0.82051076634244 4.67426079878225E-01 -1.58417931802923E-01 -5.81990872631545E-01 3.41552398929665E-01 5.62523929081207E-01 + 0.31733139976061 8.30527918853097E-01 3.37009387490952E-03 -6.83456388910509E-01 8.65714462205002E-02 7.72454993535448E-01 + 0.11111607198944 1.08398443456976E-01 9.79542309813727E-01 -3.51826701035020E-01 -9.06853538878833E-01 1.32761167386880E-01 + +############################################################################################################################# +# Nitrogen +############################################################################################################################# + +N TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 3 5 3 3 2 1 + 7.74124015225863 -1.45963178273034E-01 6.43304029112795E-02 -1.11311450050801E-01 -1.01905209736116E-01 4.44251854507497E-02 5.44780899729505E-02 -2.76539938296751E-03 -4.08691308239994E-03 -2.54217312268060E-03 + 2.73930390849528 -1.87345534874555E-01 1.22127781812082E-01 -3.97880276875739E-01 -3.01245760058054E-01 1.48069012522506E-01 2.91329346771656E-01 1.26888684309027E-01 -2.07257502362453E-01 3.89218330046001E-03 + 1.07756524408889 4.78177253406059E-01 -2.57606991616038E-01 6.83500375739054E-01 -5.55725383684687E-01 2.96032930788583E-01 6.26879668678857E-01 4.97316099002491E-01 -8.13383263225786E-01 2.13375146405413E-03 + 0.42547578818945 8.00783158520077E-01 -1.27185272284790E-01 -5.78132015901866E-01 -6.97364785465728E-01 1.25087813780900E-01 -7.04082570101233E-01 8.53314297705412E-01 5.21374354907918E-01 9.99986913665460E-01 + 0.14241534174476 2.71457636670345E-01 9.47844369374694E-01 1.67007948657209E-01 -3.22052750642701E-01 -9.34248100431846E-01 1.53130548550011E-01 -9.17770198091085E-02 1.53636174140268E-01 -8.86988549134403E-05 + +N TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 2 5 3 3 1 + 7.74124015225863 -1.45963178273034E-01 6.43304029112795E-02 -1.11311450050801E-01 -1.01905209736116E-01 4.44251854507497E-02 5.44780899729505E-02 -2.76539938296751E-03 + 2.73930390849528 -1.87345534874555E-01 1.22127781812082E-01 -3.97880276875739E-01 -3.01245760058054E-01 1.48069012522506E-01 2.91329346771656E-01 1.26888684309027E-01 + 1.07756524408889 4.78177253406059E-01 -2.57606991616038E-01 6.83500375739054E-01 -5.55725383684687E-01 2.96032930788583E-01 6.26879668678857E-01 4.97316099002491E-01 + 0.42547578818945 8.00783158520077E-01 -1.27185272284790E-01 -5.78132015901866E-01 -6.97364785465728E-01 1.25087813780900E-01 -7.04082570101233E-01 8.53314297705412E-01 + 0.14241534174476 2.71457636670345E-01 9.47844369374694E-01 1.67007948657209E-01 -3.22052750642701E-01 -9.34248100431846E-01 1.53130548550011E-01 -9.17770198091085E-02 + +N DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 2 5 2 2 1 + 7.74124015225863 -1.45963178273034E-01 6.43304029112795E-02 -1.01905209736116E-01 4.44251854507497E-02 -2.76539938296751E-03 + 2.73930390849528 -1.87345534874555E-01 1.22127781812082E-01 -3.01245760058054E-01 1.48069012522506E-01 1.26888684309027E-01 + 1.07756524408889 4.78177253406059E-01 -2.57606991616038E-01 -5.55725383684687E-01 2.96032930788583E-01 4.97316099002491E-01 + 0.42547578818945 8.00783158520077E-01 -1.27185272284790E-01 -6.97364785465728E-01 1.25087813780900E-01 8.53314297705412E-01 + 0.14241534174476 2.71457636670345E-01 9.47844369374694E-01 -3.22052750642701E-01 -9.34248100431846E-01 -9.17770198091085E-02 + +############################################################################################################################# +# Oxygen +############################################################################################################################# + +O TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 3 5 3 3 2 1 + 10.25781699497238 -1.37093335568261E-01 6.42341766590814E-02 -7.17088581420037E-01 -1.01541960662273E-01 5.12250917317881E-02 1.18360216509634E-01 -1.55308630843787E-02 3.18602602792577E-02 1.18645628163343E-03 + 3.64428735012608 -1.53382903419191E-01 6.95730187369108E-02 -5.49416247278626E-01 -2.97888826596963E-01 1.18416114723771E-01 5.91292938991218E-02 1.12242705044625E-01 -2.22035206994148E-01 -3.65643497936781E-03 + 1.40222472037927 4.52964005356058E-01 -1.60546208430784E-01 2.25545730548663E-01 -5.48743422499672E-01 2.65706574607295E-01 7.32042358682655E-01 4.02080210361362E-01 -8.37756480907312E-01 4.91390044295019E-04 + 0.52205700268808 8.05450964095097E-01 -2.63981031214717E-01 -3.63850982918199E-01 -6.95022929228448E-01 1.92118246587556E-01 -6.62764404039625E-01 9.01700430010169E-01 4.32284673630976E-01 9.99992334274143E-01 + 0.16818943371335 3.22104729197730E-01 9.46346921445871E-01 2.58329108697024E-02 -3.41723954857718E-01 -9.35865486749767E-01 8.57433121772168E-02 -1.11481865840859E-01 2.46939932598114E-01 5.59225812546083E-04 + +O TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 2 5 3 3 1 + 10.25781699497238 -1.37093335568261E-01 6.42341766590814E-02 -7.17088581420037E-01 -1.01541960662273E-01 5.12250917317881E-02 1.18360216509634E-01 -1.55308630843787E-02 + 3.64428735012608 -1.53382903419191E-01 6.95730187369108E-02 -5.49416247278626E-01 -2.97888826596963E-01 1.18416114723771E-01 5.91292938991218E-02 1.12242705044625E-01 + 1.40222472037927 4.52964005356058E-01 -1.60546208430784E-01 2.25545730548663E-01 -5.48743422499672E-01 2.65706574607295E-01 7.32042358682655E-01 4.02080210361362E-01 + 0.52205700268808 8.05450964095097E-01 -2.63981031214717E-01 -3.63850982918199E-01 -6.95022929228448E-01 1.92118246587556E-01 -6.62764404039625E-01 9.01700430010169E-01 + 0.16818943371335 3.22104729197730E-01 9.46346921445871E-01 2.58329108697024E-02 -3.41723954857718E-01 -9.35865486749767E-01 8.57433121772168E-02 -1.11481865840859E-01 + +O DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 2 5 2 2 1 + 10.25781699497238 -1.37093335568261E-01 6.42341766590814E-02 -1.01541960662273E-01 5.12250917317881E-02 -1.55308630843787E-02 + 3.64428735012608 -1.53382903419191E-01 6.95730187369108E-02 -2.97888826596963E-01 1.18416114723771E-01 1.12242705044625E-01 + 1.40222472037927 4.52964005356058E-01 -1.60546208430784E-01 -5.48743422499672E-01 2.65706574607295E-01 4.02080210361362E-01 + 0.52205700268808 8.05450964095097E-01 -2.63981031214717E-01 -6.95022929228448E-01 1.92118246587556E-01 9.01700430010169E-01 + 0.16818943371335 3.22104729197730E-01 9.46346921445871E-01 -3.41723954857718E-01 -9.35865486749767E-01 -1.11481865840859E-01 + +############################################################################################################################# +# Fluor +############################################################################################################################# + +F TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 3 5 3 3 2 1 + 13.16645520019096 1.25688709752362E-01 -6.90191648196731E-02 -4.19619998203344E-01 -9.31572868763813E-02 5.00225599861602E-02 -6.88622277281858E-02 -1.02513605924922E-02 -1.03135180619022E-01 -3.14119421202531E-02 + 4.67863609541364 1.25206371205048E-01 -7.54523660806367E-02 -2.93986334505468E-01 -2.93923292691458E-01 1.19602022797720E-01 -4.99826189781570E-01 4.04484470063397E-02 -1.25856773171103E-01 1.01835664406271E-01 + 1.68188350144516 -4.93940854057955E-01 2.15904735709196E-01 -7.69158858630549E-01 -5.53343548452151E-01 3.11861936412921E-01 7.42571819653283E-01 4.51403790784568E-01 -8.76791264789869E-01 2.29748587047615E-01 + 0.58393450944632 -7.58234802751956E-01 3.05654861844976E-01 3.81944805550917E-01 -6.44505933144035E-01 2.69615230808562E-01 -4.36892722870731E-01 8.90352206116421E-01 4.45248862484438E-01 9.66043910568162E-01 + 0.18571155118612 -3.86817953873203E-01 -9.21685166349822E-01 1.97684968795937E-03 -4.28198362261887E-01 -9.01799789070697E-01 5.60679494913211E-02 4.20285554084608E-02 8.07077171659289E-02 -5.11618700886137E-02 + +F TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 2 5 3 3 1 + 13.16645520019096 1.25688709752362E-01 -6.90191648196731E-02 -4.19619998203344E-01 -9.31572868763813E-02 5.00225599861602E-02 -6.88622277281858E-02 -1.02513605924922E-02 + 4.67863609541364 1.25206371205048E-01 -7.54523660806367E-02 -2.93986334505468E-01 -2.93923292691458E-01 1.19602022797720E-01 -4.99826189781570E-01 4.04484470063397E-02 + 1.68188350144516 -4.93940854057955E-01 2.15904735709196E-01 -7.69158858630549E-01 -5.53343548452151E-01 3.11861936412921E-01 7.42571819653283E-01 4.51403790784568E-01 + 0.58393450944632 -7.58234802751956E-01 3.05654861844976E-01 3.81944805550917E-01 -6.44505933144035E-01 2.69615230808562E-01 -4.36892722870731E-01 8.90352206116421E-01 + 0.18571155118612 -3.86817953873203E-01 -9.21685166349822E-01 1.97684968795937E-03 -4.28198362261887E-01 -9.01799789070697E-01 5.60679494913211E-02 4.20285554084608E-02 + +F DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 2 5 2 2 1 + 13.16645520019096 1.25688709752362E-01 -6.90191648196731E-02 -9.31572868763813E-02 5.00225599861602E-02 -1.02513605924922E-02 + 4.67863609541364 1.25206371205048E-01 -7.54523660806367E-02 -2.93923292691458E-01 1.19602022797720E-01 4.04484470063397E-02 + 1.68188350144516 -4.93940854057955E-01 2.15904735709196E-01 -5.53343548452151E-01 3.11861936412921E-01 4.51403790784568E-01 + 0.58393450944632 -7.58234802751956E-01 3.05654861844976E-01 -6.44505933144035E-01 2.69615230808562E-01 8.90352206116421E-01 + 0.18571155118612 -3.86817953873203E-01 -9.21685166349822E-01 -4.28198362261887E-01 -9.01799789070697E-01 4.20285554084608E-02 + +############################################################################################################################# +# Neon +############################################################################################################################# + +Ne TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 3 5 3 3 2 1 + 23.48853271268022 4.78488126032546E-02 -3.56857583533854E-02 -9.81122955350153E-01 -4.00948303737394E-02 1.22780023617436E-02 1.57882564757650E-02 1.75883913188564E-02 -2.22530237562890E-01 7.16158265826342E-03 + 8.41614415830976 1.81861484435211E-01 -1.00596401213355E-01 -3.63715221881566E-03 -2.37186409185628E-01 1.21332016192046E-01 -7.57927010431619E-01 -3.03281668388601E-02 -1.28971348603070E-01 1.91026778099575E-02 + 2.64490046814912 -3.46021182383669E-01 1.53862330689348E-01 -1.92207174519955E-01 -5.59454685453972E-01 2.63446819576809E-01 6.07703792454381E-01 3.45607465568224E-01 -4.41613790120967E-01 3.11904934507774E-01 + 0.84361380869701 -6.51016208364631E-01 6.34752454550193E-01 1.15593860883907E-02 -6.52373975438760E-01 3.46182835364215E-01 -2.36150736742261E-01 8.17241708584311E-01 -2.72016974810644E-01 9.36077641699722E-01 + 0.26097940732457 -6.48909954770173E-01 -7.49681662674907E-01 1.75299818891350E-02 -4.51169217665339E-01 -8.92121634228671E-01 -1.50435364290848E-02 4.59828577059662E-01 8.15371516794381E-01 -1.61424161679430E-01 + +Ne TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 2 5 3 3 1 + 23.48853271268022 4.78488126032546E-02 -3.56857583533854E-02 -9.81122955350153E-01 -4.00948303737394E-02 1.22780023617436E-02 1.57882564757650E-02 1.75883913188564E-02 + 8.41614415830976 1.81861484435211E-01 -1.00596401213355E-01 -3.63715221881566E-03 -2.37186409185628E-01 1.21332016192046E-01 -7.57927010431619E-01 -3.03281668388601E-02 + 2.64490046814912 -3.46021182383669E-01 1.53862330689348E-01 -1.92207174519955E-01 -5.59454685453972E-01 2.63446819576809E-01 6.07703792454381E-01 3.45607465568224E-01 + 0.84361380869701 -6.51016208364631E-01 6.34752454550193E-01 1.15593860883907E-02 -6.52373975438760E-01 3.46182835364215E-01 -2.36150736742261E-01 8.17241708584311E-01 + 0.26097940732457 -6.48909954770173E-01 -7.49681662674907E-01 1.75299818891350E-02 -4.51169217665339E-01 -8.92121634228671E-01 -1.50435364290848E-02 4.59828577059662E-01 + +Ne DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 2 5 2 2 1 + 23.48853271268022 4.78488126032546E-02 -3.56857583533854E-02 -4.00948303737394E-02 1.22780023617436E-02 1.75883913188564E-02 + 8.41614415830976 1.81861484435211E-01 -1.00596401213355E-01 -2.37186409185628E-01 1.21332016192046E-01 -3.03281668388601E-02 + 2.64490046814912 -3.46021182383669E-01 1.53862330689348E-01 -5.59454685453972E-01 2.63446819576809E-01 3.45607465568224E-01 + 0.84361380869701 -6.51016208364631E-01 6.34752454550193E-01 -6.52373975438760E-01 3.46182835364215E-01 8.17241708584311E-01 + 0.26097940732457 -6.48909954770173E-01 -7.49681662674907E-01 -4.51169217665339E-01 -8.92121634228671E-01 4.59828577059662E-01 + + +############################################################################################################################# +# Sodium +############################################################################################################################# + +Na TZV2P-MOLOPT-SCAN-GTH-q1 TZV2P-MOLOPT-MGGA-GTH-q1 + 1 + 2 0 2 3 3 2 1 + 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 8.25319840348854E-01 -9.29686125933925E-02 9.88742435397940E-01 4.01808736607890E-01 + 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 5.60620106436364E-01 6.69532915505373E-01 -2.50709297656926E-02 6.78002962670453E-01 + 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 1.47512185679806E-01 6.15517442316349E-01 + +Na TZVP-MOLOPT-SCAN-GTH-q1 TZVP-MOLOPT-MGGA-GTH-q1 + 1 + 2 0 1 3 3 1 + 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 8.25319840348854E-01 -9.29686125933925E-02 + 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 5.60620106436364E-01 6.69532915505373E-01 + 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 + +Na DZVP-MOLOPT-SCAN-GTH-q1 DZVP-MOLOPT-MGGA-GTH-q1 + 1 + 2 0 1 3 2 1 + 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 -9.29686125933925E-02 + 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 6.69532915505373E-01 + 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 7.36941322038149E-01 + +Na TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 2 7 4 3 1 + 23.73623475451178 7.59293298961994E-02 9.29479206467045E-03 3.52841734252571E-03 4.10327837263248E-03 -6.04741278775464E-02 -8.07460628967052E-03 -2.73349925394276E-02 2.19795631223880E-02 + 10.11641356043255 2.12113484027943E-01 3.98563875981726E-02 -5.37296099972568E-03 3.28661566575427E-01 -2.57063918523309E-01 -4.10627635696339E-02 -8.74254968877896E-02 -5.66583150154972E-02 + 3.52304833215222 -3.22404264654514E-01 -8.20187220754212E-02 2.79352156362068E-02 -8.42181293551437E-01 -5.69233425597102E-01 -9.38077569794682E-02 -4.26071278395362E-01 8.06810575248531E-02 + 1.27206063218102 -8.09006243563293E-01 -1.94561161439502E-01 3.43476681131119E-02 4.27183155158629E-01 -6.61805381100161E-01 -1.02544576365611E-01 -8.69829613679105E-02 3.55165145441932E-02 + 0.47926233807059 -2.73216143242605E-01 -3.24733900498562E-01 2.70277296032776E-01 -6.27347294307249E-03 -3.72304201094528E-01 -7.17850018495401E-02 8.04609329094858E-01 2.98368562987548E-01 + 0.16961828185151 -2.69307829291007E-01 4.04198137636283E-01 -8.12809601220053E-01 -1.22253235315234E-02 -1.03345644624810E-01 2.77011118373101E-01 3.79412242793596E-01 4.33592312334613E-01 + 0.04234449736515 -2.08885679062582E-01 8.27596349855941E-01 5.14090729733004E-01 4.59820674953281E-03 -1.37685242365324E-01 9.47124658414570E-01 -1.05626646197157E-01 8.43510394483035E-01 + +Na TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 1 7 4 2 + 23.73623475451178 7.59293298961994E-02 9.29479206467045E-03 3.52841734252571E-03 4.10327837263248E-03 -6.04741278775464E-02 -8.07460628967052E-03 + 10.11641356043255 2.12113484027943E-01 3.98563875981726E-02 -5.37296099972568E-03 3.28661566575427E-01 -2.57063918523309E-01 -4.10627635696339E-02 + 3.52304833215222 -3.22404264654514E-01 -8.20187220754212E-02 2.79352156362068E-02 -8.42181293551437E-01 -5.69233425597102E-01 -9.38077569794682E-02 + 1.27206063218102 -8.09006243563293E-01 -1.94561161439502E-01 3.43476681131119E-02 4.27183155158629E-01 -6.61805381100161E-01 -1.02544576365611E-01 + 0.47926233807059 -2.73216143242605E-01 -3.24733900498562E-01 2.70277296032776E-01 -6.27347294307249E-03 -3.72304201094528E-01 -7.17850018495401E-02 + 0.16961828185151 -2.69307829291007E-01 4.04198137636283E-01 -8.12809601220053E-01 -1.22253235315234E-02 -1.03345644624810E-01 2.77011118373101E-01 + 0.04234449736515 -2.08885679062582E-01 8.27596349855941E-01 5.14090729733004E-01 4.59820674953281E-03 -1.37685242365324E-01 9.47124658414570E-01 + +Na DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 1 7 3 2 + 23.73623475451178 7.59293298961994E-02 9.29479206467045E-03 3.52841734252571E-03 -6.04741278775464E-02 -8.07460628967052E-03 + 10.11641356043255 2.12113484027943E-01 3.98563875981726E-02 -5.37296099972568E-03 -2.57063918523309E-01 -4.10627635696339E-02 + 3.52304833215222 -3.22404264654514E-01 -8.20187220754212E-02 2.79352156362068E-02 -5.69233425597102E-01 -9.38077569794682E-02 + 1.27206063218102 -8.09006243563293E-01 -1.94561161439502E-01 3.43476681131119E-02 -6.61805381100161E-01 -1.02544576365611E-01 + 0.47926233807059 -2.73216143242605E-01 -3.24733900498562E-01 2.70277296032776E-01 -3.72304201094528E-01 -7.17850018495401E-02 + 0.16961828185151 -2.69307829291007E-01 4.04198137636283E-01 -8.12809601220053E-01 -1.03345644624810E-01 2.77011118373101E-01 + 0.04234449736515 -2.08885679062582E-01 8.27596349855941E-01 5.14090729733004E-01 -1.37685242365324E-01 9.47124658414570E-01 + +############################################################################################################################# +# Magnesium +############################################################################################################################# + +Mg TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 + 1 + 2 0 2 7 4 3 1 + 30.79059135930717 4.01880715163205E-02 6.02514632186762E-02 -8.04916374032535E-04 -2.69814583600626E-02 5.76281569597292E-02 1.68618438963025E-02 -1.51203350971515E-03 3.16797831434395E-02 + 12.53114403413805 1.35860623871452E-01 1.89634769797005E-01 8.11552106371754E-04 2.44407114418966E-03 2.46898040486481E-01 7.76703216135123E-02 -3.26912542232151E-02 -2.32206312619776E-02 + 4.36072428815407 -2.12263002734065E-01 -2.69307828139988E-01 -1.88870676898386E-02 -4.49406026705892E-01 5.78572230578369E-01 1.81107650826189E-01 -5.14161437776740E-02 4.94567239012421E-02 + 1.52360546268927 -5.44461279411785E-01 -6.44475664186943E-01 -1.38182305724109E-01 -1.38614280977348E-01 6.52857929025903E-01 2.25027899014485E-01 -1.64729625002971E-01 5.18047375584788E-02 + 0.55661077823868 -3.20753701210862E-01 -9.77932878667765E-02 -1.61619344694509E-01 8.58535228899342E-01 3.02684159996443E-01 9.02693267360224E-03 4.75789784986204E-01 4.40317064693898E-01 + 0.16291206601077 3.36792868608022E-01 -5.01673429370170E-01 7.70135451546433E-01 1.92730538181472E-01 2.38457393949193E-01 -7.55364167412647E-01 4.88602476155624E-01 8.72918531861712E-01 + 0.05681478450624 6.49708218737436E-01 -4.59666259746727E-01 -6.01097493126986E-01 6.21170836533404E-02 1.62084614319643E-01 -5.82742612062753E-01 -7.09958609536335E-01 1.93550031059094E-01 + +Mg TZVP-MOLOPT-SCAN-GTH-q10 TZVP-MOLOPT-MGGA-GTH-q10 + 1 + 2 0 1 7 4 2 + 30.79059135930717 4.01880715163205E-02 6.02514632186762E-02 -8.04916374032535E-04 -2.69814583600626E-02 5.76281569597292E-02 1.68618438963025E-02 + 12.53114403413805 1.35860623871452E-01 1.89634769797005E-01 8.11552106371754E-04 2.44407114418966E-03 2.46898040486481E-01 7.76703216135123E-02 + 4.36072428815407 -2.12263002734065E-01 -2.69307828139988E-01 -1.88870676898386E-02 -4.49406026705892E-01 5.78572230578369E-01 1.81107650826189E-01 + 1.52360546268927 -5.44461279411785E-01 -6.44475664186943E-01 -1.38182305724109E-01 -1.38614280977348E-01 6.52857929025903E-01 2.25027899014485E-01 + 0.55661077823868 -3.20753701210862E-01 -9.77932878667765E-02 -1.61619344694509E-01 8.58535228899342E-01 3.02684159996443E-01 9.02693267360224E-03 + 0.16291206601077 3.36792868608022E-01 -5.01673429370170E-01 7.70135451546433E-01 1.92730538181472E-01 2.38457393949193E-01 -7.55364167412647E-01 + 0.05681478450624 6.49708218737436E-01 -4.59666259746727E-01 -6.01097493126986E-01 6.21170836533404E-02 1.62084614319643E-01 -5.82742612062753E-01 + +Mg DZVP-MOLOPT-SCAN-GTH-q10 DZVP-MOLOPT-MGGA-GTH-q10 + 1 + 2 0 1 7 3 2 + 30.79059135930717 4.01880715163205E-02 6.02514632186762E-02 -8.04916374032535E-04 5.76281569597292E-02 1.68618438963025E-02 + 12.53114403413805 1.35860623871452E-01 1.89634769797005E-01 8.11552106371754E-04 2.46898040486481E-01 7.76703216135123E-02 + 4.36072428815407 -2.12263002734065E-01 -2.69307828139988E-01 -1.88870676898386E-02 5.78572230578369E-01 1.81107650826189E-01 + 1.52360546268927 -5.44461279411785E-01 -6.44475664186943E-01 -1.38182305724109E-01 6.52857929025903E-01 2.25027899014485E-01 + 0.55661077823868 -3.20753701210862E-01 -9.77932878667765E-02 -1.61619344694509E-01 3.02684159996443E-01 9.02693267360224E-03 + 0.16291206601077 3.36792868608022E-01 -5.01673429370170E-01 7.70135451546433E-01 2.38457393949193E-01 -7.55364167412647E-01 + 0.05681478450624 6.49708218737436E-01 -4.59666259746727E-01 -6.01097493126986E-01 1.62084614319643E-01 -5.82742612062753E-01 + +############################################################################################################################# +# Aluminium +############################################################################################################################# + +Al TZV2P-MOLOPT-SCAN-GTH-q3 TZV2P-MOLOPT-MGGA-GTH-q3 + 1 + 2 0 3 4 3 3 2 1 + 0.95791739052556 1.14689332804671E-01 -5.73044740427166E-01 -7.65871836564280E-01 1.17382740743192E-01 -6.53173101228858E-02 -5.50913819305111E-01 2.92793759072556E-01 -5.96309104156761E-01 2.09420939869661E-01 + 0.33961040779561 1.06865292583101E-01 5.72189703068084E-01 -1.31151654776556E-01 -6.96162503439069E-01 4.87500718077411E-01 3.63833368906761E-01 7.52630299192440E-01 5.98233251118505E-01 7.95443802878010E-01 + 0.15217379439230 -8.47775135008315E-01 2.96993214273918E-01 -4.07082485211356E-01 -7.00904770655842E-01 -3.81772078180171E-01 -5.30643798384466E-01 5.54992235724637E-01 -5.28101725001885E-01 5.58973347008795E-01 + 0.05336998977337 -5.06659142465208E-01 -5.05977963795723E-01 4.80128549079487E-01 -1.01545868714324E-01 -7.82513117586097E-01 5.31541534223544E-01 1.99507056694822E-01 8.74128000122299E-02 1.04693952742562E-01 + +Al TZVP-MOLOPT-SCAN-GTH-q3 TZVP-MOLOPT-MGGA-GTH-q3 + 1 + 2 0 2 4 3 3 1 + 0.95791739052556 1.14689332804671E-01 -5.73044740427166E-01 -7.65871836564280E-01 1.17382740743192E-01 -6.53173101228858E-02 -5.50913819305111E-01 2.92793759072556E-01 + 0.33961040779561 1.06865292583101E-01 5.72189703068084E-01 -1.31151654776556E-01 -6.96162503439069E-01 4.87500718077411E-01 3.63833368906761E-01 7.52630299192440E-01 + 0.15217379439230 -8.47775135008315E-01 2.96993214273918E-01 -4.07082485211356E-01 -7.00904770655842E-01 -3.81772078180171E-01 -5.30643798384466E-01 5.54992235724637E-01 + 0.05336998977337 -5.06659142465208E-01 -5.05977963795723E-01 4.80128549079487E-01 -1.01545868714324E-01 -7.82513117586097E-01 5.31541534223544E-01 1.99507056694822E-01 + +Al DZVP-MOLOPT-SCAN-GTH-q3 DZVP-MOLOPT-MGGA-GTH-q3 + 1 + 2 0 2 4 2 2 1 + 0.95791739052556 1.14689332804671E-01 -5.73044740427166E-01 1.17382740743192E-01 -6.53173101228858E-02 2.92793759072556E-01 + 0.33961040779561 1.06865292583101E-01 5.72189703068084E-01 -6.96162503439069E-01 4.87500718077411E-01 7.52630299192440E-01 + 0.15217379439230 -8.47775135008315E-01 2.96993214273918E-01 -7.00904770655842E-01 -3.81772078180171E-01 5.54992235724637E-01 + 0.05336998977337 -5.06659142465208E-01 -5.05977963795723E-01 -1.01545868714324E-01 -7.82513117586097E-01 1.99507056694822E-01 + +############################################################################################################################# +# Silicon +############################################################################################################################# + +Si TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 3 4 3 3 2 1 + 1.21644582823379 -6.11580870028070E-02 -6.06882894624584E-01 -6.41585834751340E-01 1.17073061093317E-01 9.11259094992426E-02 -7.39801068261266E-01 2.61631217642108E-01 -7.91411738460293E-01 2.11355942854239E-01 + 0.42372905166864 4.27090290417921E-02 5.14932476767906E-01 1.23061489973821E-01 -7.02338753239435E-01 -5.77887340790268E-01 1.58522578151459E-01 7.89594199172867E-01 5.02515866894713E-01 7.93837499579578E-01 + 0.16879040618436 -8.19906861559985E-01 3.91687188688344E-01 -3.93517620720646E-01 -7.00406312787509E-01 5.52818836443346E-01 -3.22766031747926E-01 5.52270008986534E-01 -3.46667045974444E-01 5.69547983036268E-01 + 0.04908092112256 -5.67616389473841E-01 -4.61647964144950E-01 6.46813240830930E-01 -4.94486710814650E-02 5.93408479924001E-01 5.68671311361318E-01 5.55692699401403E-02 3.11002087077471E-02 -2.76728151939403E-02 + +Si TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 2 4 3 3 1 + 1.21644582823379 -6.11580870028070E-02 -6.06882894624584E-01 -6.41585834751340E-01 1.17073061093317E-01 9.11259094992426E-02 -7.39801068261266E-01 2.61631217642108E-01 + 0.42372905166864 4.27090290417921E-02 5.14932476767906E-01 1.23061489973821E-01 -7.02338753239435E-01 -5.77887340790268E-01 1.58522578151459E-01 7.89594199172867E-01 + 0.16879040618436 -8.19906861559985E-01 3.91687188688344E-01 -3.93517620720646E-01 -7.00406312787509E-01 5.52818836443346E-01 -3.22766031747926E-01 5.52270008986534E-01 + 0.04908092112256 -5.67616389473841E-01 -4.61647964144950E-01 6.46813240830930E-01 -4.94486710814650E-02 5.93408479924001E-01 5.68671311361318E-01 5.55692699401403E-02 + +Si DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 2 4 2 2 1 + 1.21644582823379 -6.11580870028070E-02 -6.06882894624584E-01 1.17073061093317E-01 9.11259094992426E-02 2.61631217642108E-01 + 0.42372905166864 4.27090290417921E-02 5.14932476767906E-01 -7.02338753239435E-01 -5.77887340790268E-01 7.89594199172867E-01 + 0.16879040618436 -8.19906861559985E-01 3.91687188688344E-01 -7.00406312787509E-01 5.52818836443346E-01 5.52270008986534E-01 + 0.04908092112256 -5.67616389473841E-01 -4.61647964144950E-01 -4.94486710814650E-02 5.93408479924001E-01 5.55692699401403E-02 + +############################################################################################################################# +# Phosphorous +############################################################################################################################# + +P TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 3 4 3 3 2 1 + 1.51742916393594 3.67476636985091E-01 2.94114631954703E-01 -7.14579620472493E-01 1.04407902626154E-01 1.49675885044532E-01 -5.68663100482053E-01 2.48418902614388E-01 1.62977738693010E-01 1.57233142646473E-01 + 0.57853573960743 -2.68022642057556E-01 -3.43441325547082E-01 3.27913067673586E-01 -4.98667597011555E-01 -6.24512053742729E-01 3.89640632833173E-01 7.61832629648219E-01 5.25717612753167E-01 7.53675297675537E-01 + 0.22221583015814 -8.57162475466123E-01 -1.79271660194195E-02 -5.08051985490939E-01 -7.82439209728714E-01 6.85974050650459E-02 -5.43437171440360E-01 5.98121133591899E-01 -7.45022825628662E-01 6.34221628104183E-01 + 0.07960375197843 -2.41655281894277E-01 8.91752911907287E-01 3.51755833061800E-01 -3.58076110120508E-01 7.63463306377272E-01 4.79039138372224E-01 -1.22557242904662E-02 -3.76829188922393E-01 -7.08110935665029E-02 + +P TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 2 4 3 3 1 + 1.51742916393594 3.67476636985091E-01 2.94114631954703E-01 -7.14579620472493E-01 1.04407902626154E-01 1.49675885044532E-01 -5.68663100482053E-01 2.48418902614388E-01 + 0.57853573960743 -2.68022642057556E-01 -3.43441325547082E-01 3.27913067673586E-01 -4.98667597011555E-01 -6.24512053742729E-01 3.89640632833173E-01 7.61832629648219E-01 + 0.22221583015814 -8.57162475466123E-01 -1.79271660194195E-02 -5.08051985490939E-01 -7.82439209728714E-01 6.85974050650459E-02 -5.43437171440360E-01 5.98121133591899E-01 + 0.07960375197843 -2.41655281894277E-01 8.91752911907287E-01 3.51755833061800E-01 -3.58076110120508E-01 7.63463306377272E-01 4.79039138372224E-01 -1.22557242904662E-02 + +P DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 2 4 2 2 1 + 1.51742916393594 3.67476636985091E-01 2.94114631954703E-01 1.04407902626154E-01 1.49675885044532E-01 2.48418902614388E-01 + 0.57853573960743 -2.68022642057556E-01 -3.43441325547082E-01 -4.98667597011555E-01 -6.24512053742729E-01 7.61832629648219E-01 + 0.22221583015814 -8.57162475466123E-01 -1.79271660194195E-02 -7.82439209728714E-01 6.85974050650459E-02 5.98121133591899E-01 + 0.07960375197843 -2.41655281894277E-01 8.91752911907287E-01 -3.58076110120508E-01 7.63463306377272E-01 -1.22557242904662E-02 + +############################################################################################################################# +# Sulfur +############################################################################################################################# + +S TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 3 4 3 3 2 1 + 1.88982592125518 3.26660680903398E-01 -1.40113335745630E-01 1.93795547447914E-01 2.05757289488259E-01 1.31587103765163E-01 -9.69040236129065E-01 8.63181897573166E-02 -8.64361605545401E-02 -1.04408317769072E-01 + 1.15800216982202 -7.89841314278472E-02 -1.32842309185549E-01 -9.64892424437983E-01 -3.49827240399351E-01 -1.70936424818098E-01 -1.31538381888276E-01 3.62126019596262E-01 9.26019712676593E-01 5.14360683415711E-01 + 0.37325162853195 -7.39935765807641E-01 5.77184184804776E-01 5.61299447894682E-02 -8.28100896626626E-01 -3.25058953530420E-01 -2.04724337489893E-01 9.02338526329730E-01 -3.67114746487850E-01 8.44332730372367E-01 + 0.12418523801761 -5.82708648479647E-01 -7.93460516250008E-01 1.68152681660109E-01 -3.86695933135065E-01 9.20761776749454E-01 4.17925889658122E-02 2.17253538404969E-01 1.55898939737292E-02 1.07862092315605E-01 + +S TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 2 4 3 3 1 + 1.88982592125518 3.26660680903398E-01 -1.40113335745630E-01 1.93795547447914E-01 2.05757289488259E-01 1.31587103765163E-01 -9.69040236129065E-01 8.63181897573166E-02 + 1.15800216982202 -7.89841314278472E-02 -1.32842309185549E-01 -9.64892424437983E-01 -3.49827240399351E-01 -1.70936424818098E-01 -1.31538381888276E-01 3.62126019596262E-01 + 0.37325162853195 -7.39935765807641E-01 5.77184184804776E-01 5.61299447894682E-02 -8.28100896626626E-01 -3.25058953530420E-01 -2.04724337489893E-01 9.02338526329730E-01 + 0.12418523801761 -5.82708648479647E-01 -7.93460516250008E-01 1.68152681660109E-01 -3.86695933135065E-01 9.20761776749454E-01 4.17925889658122E-02 2.17253538404969E-01 + +S DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 2 4 2 2 1 + 1.88982592125518 3.26660680903398E-01 -1.40113335745630E-01 2.05757289488259E-01 1.31587103765163E-01 8.63181897573166E-02 + 1.15800216982202 -7.89841314278472E-02 -1.32842309185549E-01 -3.49827240399351E-01 -1.70936424818098E-01 3.62126019596262E-01 + 0.37325162853195 -7.39935765807641E-01 5.77184184804776E-01 -8.28100896626626E-01 -3.25058953530420E-01 9.02338526329730E-01 + 0.12418523801761 -5.82708648479647E-01 -7.93460516250008E-01 -3.86695933135065E-01 9.20761776749454E-01 2.17253538404969E-01 + +############################################################################################################################# +# Chlor +############################################################################################################################# + +Cl TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 3 4 3 3 2 1 + 1.99031135450461 4.85018816633289E-01 1.94158525239581E-01 -1.02487019822790E-01 3.26464872695311E-01 1.51626624474172E-01 -3.04303079631876E-01 1.14349988907458E-01 -6.94120784194127E-02 -3.74274318976047E-02 + 1.46501921747017 -3.69443122264159E-01 8.84925501203065E-02 -9.21581198729358E-01 -4.91090003440862E-01 -1.60659090706497E-01 -8.51979523656754E-01 2.49763916797096E-01 9.08906621638742E-01 2.75533996785233E-01 + 0.40655378963524 -5.57894471564660E-01 -6.37209072162332E-01 2.04948617227288E-01 -6.93734950650820E-01 -3.56105172703454E-01 4.21045721459141E-01 9.48735957067629E-01 -2.80461592308605E-01 9.57496717801440E-01 + 0.13370286337397 -5.63047320854067E-01 7.40564739914084E-01 3.13337787719621E-01 -4.13501044329990E-01 9.07957669331436E-01 6.51999036588087E-02 1.56339853108561E-01 3.00685902147853E-01 -7.66827187609711E-02 + +Cl TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 2 4 3 3 1 + 1.99031135450461 4.85018816633289E-01 1.94158525239581E-01 -1.02487019822790E-01 3.26464872695311E-01 1.51626624474172E-01 -3.04303079631876E-01 1.14349988907458E-01 + 1.46501921747017 -3.69443122264159E-01 8.84925501203065E-02 -9.21581198729358E-01 -4.91090003440862E-01 -1.60659090706497E-01 -8.51979523656754E-01 2.49763916797096E-01 + 0.40655378963524 -5.57894471564660E-01 -6.37209072162332E-01 2.04948617227288E-01 -6.93734950650820E-01 -3.56105172703454E-01 4.21045721459141E-01 9.48735957067629E-01 + 0.13370286337397 -5.63047320854067E-01 7.40564739914084E-01 3.13337787719621E-01 -4.13501044329990E-01 9.07957669331436E-01 6.51999036588087E-02 1.56339853108561E-01 + +Cl DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 2 4 2 2 1 + 1.99031135450461 4.85018816633289E-01 1.94158525239581E-01 3.26464872695311E-01 1.51626624474172E-01 1.14349988907458E-01 + 1.46501921747017 -3.69443122264159E-01 8.84925501203065E-02 -4.91090003440862E-01 -1.60659090706497E-01 2.49763916797096E-01 + 0.40655378963524 -5.57894471564660E-01 -6.37209072162332E-01 -6.93734950650820E-01 -3.56105172703454E-01 9.48735957067629E-01 + 0.13370286337397 -5.63047320854067E-01 7.40564739914084E-01 -4.13501044329990E-01 9.07957669331436E-01 1.56339853108561E-01 + +############################################################################################################################# +# Argon +############################################################################################################################# + +Ar TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 3 5 3 3 2 1 + 24.59133605025138 1.84785732654439E-03 -5.65242611135002E-03 -8.44094179126325E-02 4.06498450760120E-03 -4.62325427296476E-04 -9.71711119841010E-01 2.01176349761505E-02 -7.07473782503280E-01 -1.99884579720215E-02 + 2.28271447849430 3.09112193410408E-01 4.66228289926727E-01 -9.49266374497768E-03 2.57077898680501E-01 -2.26699508707886E-01 -6.18538693829468E-02 -3.12711399710358E-01 -4.02762883803310E-01 5.14811485584709E-02 + 1.64523798392110 -2.37439978096589E-01 -3.03756824230101E-01 -8.85065316269465E-01 -4.24830720838024E-01 3.50051196518728E-01 -1.98777231694749E-01 7.22339845443581E-01 -2.35838460323718E-01 2.78768060279529E-01 + 0.45626779536827 -3.74373332939365E-01 -6.32711184705825E-01 4.55590291157492E-01 -4.92428319795070E-01 5.86952197556956E-01 1.10629216515732E-01 6.01126011462974E-01 2.08507760397824E-01 9.30614578905452E-01 + 0.14689653825012 -8.41375719695827E-01 5.38523518736973E-01 4.33798575670630E-02 -7.14792024582689E-01 -6.93944087521228E-01 1.41558126780217E-02 -1.36673067139487E-01 4.88024221721592E-01 -2.30640471269938E-01 + +Ar TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 2 5 3 3 1 + 24.59133605025138 1.84785732654439E-03 -5.65242611135002E-03 -8.44094179126325E-02 4.06498450760120E-03 -4.62325427296476E-04 -9.71711119841010E-01 2.01176349761505E-02 + 2.28271447849430 3.09112193410408E-01 4.66228289926727E-01 -9.49266374497768E-03 2.57077898680501E-01 -2.26699508707886E-01 -6.18538693829468E-02 -3.12711399710358E-01 + 1.64523798392110 -2.37439978096589E-01 -3.03756824230101E-01 -8.85065316269465E-01 -4.24830720838024E-01 3.50051196518728E-01 -1.98777231694749E-01 7.22339845443581E-01 + 0.45626779536827 -3.74373332939365E-01 -6.32711184705825E-01 4.55590291157492E-01 -4.92428319795070E-01 5.86952197556956E-01 1.10629216515732E-01 6.01126011462974E-01 + 0.14689653825012 -8.41375719695827E-01 5.38523518736973E-01 4.33798575670630E-02 -7.14792024582689E-01 -6.93944087521228E-01 1.41558126780217E-02 -1.36673067139487E-01 + +Ar DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 2 5 2 2 1 + 24.59133605025138 1.84785732654439E-03 -5.65242611135002E-03 4.06498450760120E-03 -4.62325427296476E-04 2.01176349761505E-02 + 2.28271447849430 3.09112193410408E-01 4.66228289926727E-01 2.57077898680501E-01 -2.26699508707886E-01 -3.12711399710358E-01 + 1.64523798392110 -2.37439978096589E-01 -3.03756824230101E-01 -4.24830720838024E-01 3.50051196518728E-01 7.22339845443581E-01 + 0.45626779536827 -3.74373332939365E-01 -6.32711184705825E-01 -4.92428319795070E-01 5.86952197556956E-01 6.01126011462974E-01 + 0.14689653825012 -8.41375719695827E-01 5.38523518736973E-01 -7.14792024582689E-01 -6.93944087521228E-01 -1.36673067139487E-01 + +############################################################################################################################# +# Potassium +############################################################################################################################# + +K TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 2 6 4 3 2 + 2.89323842622084 -6.74529457445985E-02 2.34020109950133E-01 4.03097692934648E-01 -1.74393305506665E-01 5.80413469786502E-01 -1.68717032335087E-01 1.05483419260802E-01 -2.28538086037732E-01 -1.97693552063800E-01 + 2.73325630981316 -3.84692229708750E-01 -1.34150406936207E-01 -3.84217098503436E-01 -5.42212004895815E-01 -6.10957294556207E-01 1.54844125248861E-01 7.27948380207240E-04 3.60921413158146E-01 3.10840833750063E-01 + 0.88571300706887 6.50878052440854E-01 -1.99248763028580E-01 -6.81221871310689E-02 -6.76614445114837E-01 -3.23708268750550E-01 1.55183569554020E-01 2.96689670746637E-01 3.08554863905753E-01 1.95811027523642E-01 + 0.34850224860432 5.13684796387750E-01 -3.19302676628855E-01 -3.44250247051729E-01 4.64064945196602E-01 -3.35578668804748E-01 1.88509255647008E-02 7.49489568613811E-02 3.60569952628435E-01 5.71403786412231E-01 + 0.12864140143795 2.82293676045817E-01 2.43896953496132E-02 6.80126179044559E-01 -4.51807558054413E-02 8.12916103047726E-03 2.86186640185663E-01 -9.11962662064133E-01 5.91035443358690E-01 -1.39236897605497E-01 + 0.03206198236607 2.83298358250632E-01 8.85996123212602E-01 -3.22752206455535E-01 -1.97087632230934E-02 2.69045012675664E-01 9.17179245949790E-01 2.52100603907941E-01 4.92916206539777E-01 -6.92866564545483E-01 + +K TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 2 6 4 3 1 + 2.89323842622084 -6.74529457445985E-02 2.34020109950133E-01 4.03097692934648E-01 -1.74393305506665E-01 5.80413469786502E-01 -1.68717032335087E-01 1.05483419260802E-01 -2.28538086037732E-01 + 2.73325630981316 -3.84692229708750E-01 -1.34150406936207E-01 -3.84217098503436E-01 -5.42212004895815E-01 -6.10957294556207E-01 1.54844125248861E-01 7.27948380207240E-04 3.60921413158146E-01 + 0.88571300706887 6.50878052440854E-01 -1.99248763028580E-01 -6.81221871310689E-02 -6.76614445114837E-01 -3.23708268750550E-01 1.55183569554020E-01 2.96689670746637E-01 3.08554863905753E-01 + 0.34850224860432 5.13684796387750E-01 -3.19302676628855E-01 -3.44250247051729E-01 4.64064945196602E-01 -3.35578668804748E-01 1.88509255647008E-02 7.49489568613811E-02 3.60569952628435E-01 + 0.12864140143795 2.82293676045817E-01 2.43896953496132E-02 6.80126179044559E-01 -4.51807558054413E-02 8.12916103047726E-03 2.86186640185663E-01 -9.11962662064133E-01 5.91035443358690E-01 + 0.03206198236607 2.83298358250632E-01 8.85996123212602E-01 -3.22752206455535E-01 -1.97087632230934E-02 2.69045012675664E-01 9.17179245949790E-01 2.52100603907941E-01 4.92916206539777E-01 + +K DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 2 6 3 2 1 + 2.89323842622084 -6.74529457445985E-02 2.34020109950133E-01 4.03097692934648E-01 5.80413469786502E-01 -1.68717032335087E-01 -2.28538086037732E-01 + 2.73325630981316 -3.84692229708750E-01 -1.34150406936207E-01 -3.84217098503436E-01 -6.10957294556207E-01 1.54844125248861E-01 3.60921413158146E-01 + 0.88571300706887 6.50878052440854E-01 -1.99248763028580E-01 -6.81221871310689E-02 -3.23708268750550E-01 1.55183569554020E-01 3.08554863905753E-01 + 0.34850224860432 5.13684796387750E-01 -3.19302676628855E-01 -3.44250247051729E-01 -3.35578668804748E-01 1.88509255647008E-02 3.60569952628435E-01 + 0.12864140143795 2.82293676045817E-01 2.43896953496132E-02 6.80126179044559E-01 8.12916103047726E-03 2.86186640185663E-01 5.91035443358690E-01 + 0.03206198236607 2.83298358250632E-01 8.85996123212602E-01 -3.22752206455535E-01 2.69045012675664E-01 9.17179245949790E-01 4.92916206539777E-01 + +############################################################################################################################# +# Calcium +############################################################################################################################# + +Ca TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 + 1 + 2 0 2 6 4 3 2 + 4.90934186905579 -1.78762685816523E-01 1.91016535721163E-01 2.93668470455499E-01 5.54412541011705E-01 -1.35435977351307E-01 7.57408206144971E-02 -4.13039327917840E-02 -2.38146599906699E-01 3.17389731295035E-01 + 4.04682028201733 2.69813927944579E-01 -4.05067607729010E-01 -5.18162615495568E-01 6.78465476994821E-01 8.38878701273654E-02 -8.35537632626196E-02 1.03749039084222E-01 3.76575713557954E-01 -3.64995306583436E-01 + 1.27928275443354 -1.14900713298343E-01 2.20111217000299E-01 2.17731253389031E-01 1.22004219658409E-01 5.95208948989584E-01 -2.30815341691021E-01 1.92011663510275E-01 3.52601748414984E-01 -1.56040979917028E-02 + 0.51670653009855 4.59325570441337E-01 6.48830013298755E-01 1.80683987764627E-01 3.24851697706035E-01 6.35936808454367E-01 -3.54766615641255E-01 3.96294764201981E-02 4.21731424778355E-01 -2.57059330690626E-01 + 0.19163784258782 -7.41133469029174E-01 -9.25090763470517E-02 1.64205050094657E-01 3.27582194737209E-01 2.98397468583820E-01 2.40200589620237E-01 -9.14916566296792E-01 6.28485328694399E-01 9.30419444288569E-02 + 0.05051789553235 3.48974746871223E-01 -5.66961773875966E-01 7.33654845788975E-01 6.77316873356702E-02 3.56215601458930E-01 8.66285576441103E-01 3.34692133781776E-01 3.22951595283574E-01 8.31301626275432E-01 + +Ca TZVP-MOLOPT-SCAN-GTH-q10 TZVP-MOLOPT-MGGA-GTH-q10 + 1 + 2 0 2 6 4 2 1 + 4.90934186905579 -1.78762685816523E-01 1.91016535721163E-01 2.93668470455499E-01 5.54412541011705E-01 -1.35435977351307E-01 7.57408206144971E-02 -2.38146599906699E-01 + 4.04682028201733 2.69813927944579E-01 -4.05067607729010E-01 -5.18162615495568E-01 6.78465476994821E-01 8.38878701273654E-02 -8.35537632626196E-02 3.76575713557954E-01 + 1.27928275443354 -1.14900713298343E-01 2.20111217000299E-01 2.17731253389031E-01 1.22004219658409E-01 5.95208948989584E-01 -2.30815341691021E-01 3.52601748414984E-01 + 0.51670653009855 4.59325570441337E-01 6.48830013298755E-01 1.80683987764627E-01 3.24851697706035E-01 6.35936808454367E-01 -3.54766615641255E-01 4.21731424778355E-01 + 0.19163784258782 -7.41133469029174E-01 -9.25090763470517E-02 1.64205050094657E-01 3.27582194737209E-01 2.98397468583820E-01 2.40200589620237E-01 6.28485328694399E-01 + 0.05051789553235 3.48974746871223E-01 -5.66961773875966E-01 7.33654845788975E-01 6.77316873356702E-02 3.56215601458930E-01 8.66285576441103E-01 3.22951595283574E-01 + +Ca DZVP-MOLOPT-SCAN-GTH-q10 DZVP-MOLOPT-MGGA-GTH-q10 + 1 + 2 0 2 6 3 2 1 + 4.90934186905579 -1.78762685816523E-01 1.91016535721163E-01 2.93668470455499E-01 -1.35435977351307E-01 7.57408206144971E-02 -2.38146599906699E-01 + 4.04682028201733 2.69813927944579E-01 -4.05067607729010E-01 -5.18162615495568E-01 8.38878701273654E-02 -8.35537632626196E-02 3.76575713557954E-01 + 1.27928275443354 -1.14900713298343E-01 2.20111217000299E-01 2.17731253389031E-01 5.95208948989584E-01 -2.30815341691021E-01 3.52601748414984E-01 + 0.51670653009855 4.59325570441337E-01 6.48830013298755E-01 1.80683987764627E-01 6.35936808454367E-01 -3.54766615641255E-01 4.21731424778355E-01 + 0.19163784258782 -7.41133469029174E-01 -9.25090763470517E-02 1.64205050094657E-01 2.98397468583820E-01 2.40200589620237E-01 6.28485328694399E-01 + 0.05051789553235 3.48974746871223E-01 -5.66961773875966E-01 7.33654845788975E-01 3.56215601458930E-01 8.66285576441103E-01 3.22951595283574E-01 + +############################################################################################################################# +# Scandium +############################################################################################################################# + +Sc TZV2P-MOLOPT-SCAN-GTH-q11 TZV2P-MOLOPT-MGGA-GTH-q11 + 1 + 2 0 3 6 4 3 3 2 + 7.74111055034005 5.11797207825017E-03 -2.09673631207013E-03 -4.27709777785516E-03 7.40010619203484E-02 -1.23551687719907E-01 3.75756953809262E-02 6.44607436470571E-03 7.85054307834796E-02 -1.62186900165470E-02 -5.11330732749020E-02 1.54636664657410E-02 7.12318060077024E-03 + 3.45355795924811 4.50808339430573E-01 2.45002388262899E-02 -2.18727523618310E-01 8.59597236872773E-01 6.67327415659694E-02 -4.65514802106956E-02 -2.58752709188538E-02 2.82868792344244E-01 -8.15045784840639E-02 -5.32647175652947E-01 -4.83393102024145E-02 -1.92565640054265E-02 + 1.41775878426822 -4.65755424917820E-01 6.09957683236823E-02 3.07922376170088E-01 3.79051706443854E-01 6.69919738833877E-01 -1.58394150628206E-01 3.61938861619967E-01 4.89807596026181E-01 -7.81903943181449E-02 -5.40962534017098E-01 -1.74705788259271E-02 -1.68478448265935E-01 + 0.55196817678589 -3.12489386345202E-01 4.58979341205675E-01 5.39491614211971E-01 2.39192411600291E-01 6.08238921941579E-01 -3.97822111516088E-01 -2.50659587056995E-01 7.27813214678689E-01 -3.67277310774191E-01 5.64037153942014E-01 -8.03854189170103E-01 -5.78864455495114E-01 + 0.18842857321588 -4.66749294334802E-01 -7.88848289951266E-01 -5.29414842525769E-02 2.25953228292766E-01 3.49330221079016E-01 6.84951154712293E-01 -6.19760091919666E-01 3.79695835358809E-01 8.64298447474353E-01 1.94725126355416E-02 -4.12975816761461E-01 6.18398297327322E-01 + 0.05330923733076 -5.14113811602878E-01 4.03399551348616E-01 -7.50646244605448E-01 6.05670363669207E-02 1.98753806659479E-01 5.86439939892211E-01 6.49119695287046E-01 5.44607018968868E-03 3.24153961414258E-01 3.20179390499848E-01 -4.24721535017898E-01 5.03679407498213E-01 + +Sc TZVP-MOLOPT-SCAN-GTH-q11 TZVP-MOLOPT-MGGA-GTH-q11 + 1 + 2 0 3 6 4 3 3 1 + 7.74111055034005 5.11797207825017E-03 -2.09673631207013E-03 -4.27709777785516E-03 7.40010619203484E-02 -1.23551687719907E-01 3.75756953809262E-02 6.44607436470571E-03 7.85054307834796E-02 -1.62186900165470E-02 -5.11330732749020E-02 1.54636664657410E-02 + 3.45355795924811 4.50808339430573E-01 2.45002388262899E-02 -2.18727523618310E-01 8.59597236872773E-01 6.67327415659694E-02 -4.65514802106956E-02 -2.58752709188538E-02 2.82868792344244E-01 -8.15045784840639E-02 -5.32647175652947E-01 -4.83393102024145E-02 + 1.41775878426822 -4.65755424917820E-01 6.09957683236823E-02 3.07922376170088E-01 3.79051706443854E-01 6.69919738833877E-01 -1.58394150628206E-01 3.61938861619967E-01 4.89807596026181E-01 -7.81903943181449E-02 -5.40962534017098E-01 -1.74705788259271E-02 + 0.55196817678589 -3.12489386345202E-01 4.58979341205675E-01 5.39491614211971E-01 2.39192411600291E-01 6.08238921941579E-01 -3.97822111516088E-01 -2.50659587056995E-01 7.27813214678689E-01 -3.67277310774191E-01 5.64037153942014E-01 -8.03854189170103E-01 + 0.18842857321588 -4.66749294334802E-01 -7.88848289951266E-01 -5.29414842525769E-02 2.25953228292766E-01 3.49330221079016E-01 6.84951154712293E-01 -6.19760091919666E-01 3.79695835358809E-01 8.64298447474353E-01 1.94725126355416E-02 -4.12975816761461E-01 + 0.05330923733076 -5.14113811602878E-01 4.03399551348616E-01 -7.50646244605448E-01 6.05670363669207E-02 1.98753806659479E-01 5.86439939892211E-01 6.49119695287046E-01 5.44607018968868E-03 3.24153961414258E-01 3.20179390499848E-01 -4.24721535017898E-01 + +Sc DZVP-MOLOPT-SCAN-GTH-q11 DZVP-MOLOPT-MGGA-GTH-q11 + 1 + 2 0 3 6 3 2 2 1 + 7.74111055034005 5.11797207825017E-03 -2.09673631207013E-03 -4.27709777785516E-03 -1.23551687719907E-01 3.75756953809262E-02 7.85054307834796E-02 -1.62186900165470E-02 1.54636664657410E-02 + 3.45355795924811 4.50808339430573E-01 2.45002388262899E-02 -2.18727523618310E-01 6.67327415659694E-02 -4.65514802106956E-02 2.82868792344244E-01 -8.15045784840639E-02 -4.83393102024145E-02 + 1.41775878426822 -4.65755424917820E-01 6.09957683236823E-02 3.07922376170088E-01 6.69919738833877E-01 -1.58394150628206E-01 4.89807596026181E-01 -7.81903943181449E-02 -1.74705788259271E-02 + 0.55196817678589 -3.12489386345202E-01 4.58979341205675E-01 5.39491614211971E-01 6.08238921941579E-01 -3.97822111516088E-01 7.27813214678689E-01 -3.67277310774191E-01 -8.03854189170103E-01 + 0.18842857321588 -4.66749294334802E-01 -7.88848289951266E-01 -5.29414842525769E-02 3.49330221079016E-01 6.84951154712293E-01 3.79695835358809E-01 8.64298447474353E-01 -4.12975816761461E-01 + 0.05330923733076 -5.14113811602878E-01 4.03399551348616E-01 -7.50646244605448E-01 1.98753806659479E-01 5.86439939892211E-01 5.44607018968868E-03 3.24153961414258E-01 -4.24721535017898E-01 + +############################################################################################################################# +# Titanium +############################################################################################################################# + +Ti TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 + 1 + 2 0 3 6 4 3 3 2 + 7.30839183404830 1.20752236227308E-02 -2.36556654143540E-02 3.49519301483436E-03 6.22599630582433E-02 -1.64593526561838E-01 3.15706804568044E-02 2.09746365053071E-02 1.00600318255584E-01 -4.19089758690335E-02 2.16530092051314E-02 8.85723367205818E-03 9.09907088439040E-03 + 3.76305520240655 1.95612366964202E-01 -4.30543027723794E-01 1.33514082887031E-01 5.44932017510103E-01 1.24198436083993E-01 -3.57426440307381E-02 -1.55609349593537E-02 2.77804056667896E-01 -1.14333422694434E-01 9.78290548317067E-02 -2.99085285434037E-02 -2.39003688392109E-02 + 1.52704380664546 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-4.81277227660649E-01 -1.78539248439201E-01 1.59884455654276E-02 2.39206418720624E-03 -1.31520399533670E-03 + 2.96034340827396 -1.72736677326940E-02 -5.55298837906591E-02 2.68846547344464E-01 3.04621489174615E-02 -1.17536064015880E-02 -8.92922252277091E-02 -6.08782582148693E-01 -2.88230156579142E-01 7.65314195492359E-02 -4.41061191556223E-04 9.37177249199917E-04 + 1.07623937183923 4.33120330380426E-01 3.16591356342834E-01 -5.80808112030008E-01 2.03835620324502E-01 -6.15333061346797E-02 -5.62744194797812E-01 -4.59014022471521E-01 -2.40362249949366E-01 2.11561051550760E-02 1.13910257199639E-01 -1.22911553904400E-01 + 0.38673850184903 -3.56196069806072E-01 -3.85627281702338E-01 2.80546767588740E-01 -6.73411857205305E-01 2.12758346483258E-01 4.69735123182296E-01 -3.89227147073514E-01 6.44460072310667E-01 -3.22484929536224E-01 9.30832128658341E-01 -7.46210413419516E-02 + 0.15005696753666 -8.03903013668917E-01 1.32767328353845E-01 -5.52444947608172E-01 -7.06900527612882E-01 -3.07054599336113E-01 -5.82053573363111E-01 -1.74723466552842E-01 5.81683889608200E-01 -3.07280436454754E-02 3.32231566075950E-01 -4.91231331888937E-02 + 0.05966733926010 -1.97412499265660E-01 8.54546178706492E-01 4.46099462428479E-01 6.57826055714801E-02 -9.25487094198785E-01 3.39665160587579E-01 -7.09652252792540E-02 2.71271395786605E-01 9.42602242836598E-01 1.00956780647782E-01 9.88386948431033E-01 + +Ga TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 + 1 + 2 0 3 6 3 3 3 1 + 6.89010681504731 -1.00469728652648E-03 1.00801627953481E-02 -8.64686744424502E-02 -1.96489450436847E-03 7.08852897929661E-04 2.31516781769154E-02 -4.81277227660649E-01 -1.78539248439201E-01 1.59884455654276E-02 2.39206418720624E-03 + 2.96034340827396 -1.72736677326940E-02 -5.55298837906591E-02 2.68846547344464E-01 3.04621489174615E-02 -1.17536064015880E-02 -8.92922252277091E-02 -6.08782582148693E-01 -2.88230156579142E-01 7.65314195492359E-02 -4.41061191556223E-04 + 1.07623937183923 4.33120330380426E-01 3.16591356342834E-01 -5.80808112030008E-01 2.03835620324502E-01 -6.15333061346797E-02 -5.62744194797812E-01 -4.59014022471521E-01 -2.40362249949366E-01 2.11561051550760E-02 1.13910257199639E-01 + 0.38673850184903 -3.56196069806072E-01 -3.85627281702338E-01 2.80546767588740E-01 -6.73411857205305E-01 2.12758346483258E-01 4.69735123182296E-01 -3.89227147073514E-01 6.44460072310667E-01 -3.22484929536224E-01 9.30832128658341E-01 + 0.15005696753666 -8.03903013668917E-01 1.32767328353845E-01 -5.52444947608172E-01 -7.06900527612882E-01 -3.07054599336113E-01 -5.82053573363111E-01 -1.74723466552842E-01 5.81683889608200E-01 -3.07280436454754E-02 3.32231566075950E-01 + 0.05966733926010 -1.97412499265660E-01 8.54546178706492E-01 4.46099462428479E-01 6.57826055714801E-02 -9.25487094198785E-01 3.39665160587579E-01 -7.09652252792540E-02 2.71271395786605E-01 9.42602242836598E-01 1.00956780647782E-01 + +Ga DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 + 1 + 2 0 3 6 2 2 2 1 + 6.89010681504731 -1.00469728652648E-03 1.00801627953481E-02 -1.96489450436847E-03 7.08852897929661E-04 -4.81277227660649E-01 -1.78539248439201E-01 2.39206418720624E-03 + 2.96034340827396 -1.72736677326940E-02 -5.55298837906591E-02 3.04621489174615E-02 -1.17536064015880E-02 -6.08782582148693E-01 -2.88230156579142E-01 -4.41061191556223E-04 + 1.07623937183923 4.33120330380426E-01 3.16591356342834E-01 2.03835620324502E-01 -6.15333061346797E-02 -4.59014022471521E-01 -2.40362249949366E-01 1.13910257199639E-01 + 0.38673850184903 -3.56196069806072E-01 -3.85627281702338E-01 -6.73411857205305E-01 2.12758346483258E-01 -3.89227147073514E-01 6.44460072310667E-01 9.30832128658341E-01 + 0.15005696753666 -8.03903013668917E-01 1.32767328353845E-01 -7.06900527612882E-01 -3.07054599336113E-01 -1.74723466552842E-01 5.81683889608200E-01 3.32231566075950E-01 + 0.05966733926010 -1.97412499265660E-01 8.54546178706492E-01 6.57826055714801E-02 -9.25487094198785E-01 -7.09652252792540E-02 2.71271395786605E-01 1.00956780647782E-01 + +############################################################################################################################# +# Germanium +############################################################################################################################# + +Ge TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 3 4 3 3 2 1 + 2.75685223256765 -1.13857905623199E-01 6.84678356211965E-02 -1.36784928406898E-01 3.27481903703110E-02 -2.20117078405980E-02 -9.42196046095226E-01 -1.00024313083624E-01 3.36175703428676E-02 -1.67760505290777E-01 + 1.53930896607690 4.56251856575909E-01 -2.42998727476068E-01 8.35513105025322E-01 6.95377535580427E-02 -9.74260012467572E-04 3.34352007464360E-01 2.11345675808045E-01 -7.31744970897891E-02 3.06803447350785E-01 + 0.30147820048971 -7.08075152262500E-01 4.64079624010001E-01 5.30674435201772E-01 -9.79458220639382E-01 1.86154020335334E-01 -1.13120928711198E-02 9.49549156541298E-01 -1.95317073421459E-01 9.34115834189069E-01 + 0.09090532317765 -5.26782876948912E-01 -8.49054695828894E-01 3.99046177145621E-02 -1.86423310987406E-01 -9.82273493609779E-01 1.86381968535143E-02 2.09008472127564E-01 9.77428561466246E-01 7.18029656456923E-02 + +Ge TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 2 4 3 3 1 + 2.75685223256765 -1.13857905623199E-01 6.84678356211965E-02 -1.36784928406898E-01 3.27481903703110E-02 -2.20117078405980E-02 -9.42196046095226E-01 -1.00024313083624E-01 + 1.53930896607690 4.56251856575909E-01 -2.42998727476068E-01 8.35513105025322E-01 6.95377535580427E-02 -9.74260012467572E-04 3.34352007464360E-01 2.11345675808045E-01 + 0.30147820048971 -7.08075152262500E-01 4.64079624010001E-01 5.30674435201772E-01 -9.79458220639382E-01 1.86154020335334E-01 -1.13120928711198E-02 9.49549156541298E-01 + 0.09090532317765 -5.26782876948912E-01 -8.49054695828894E-01 3.99046177145621E-02 -1.86423310987406E-01 -9.82273493609779E-01 1.86381968535143E-02 2.09008472127564E-01 + +Ge DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 2 4 2 2 1 + 2.75685223256765 -1.13857905623199E-01 6.84678356211965E-02 3.27481903703110E-02 -2.20117078405980E-02 -1.00024313083624E-01 + 1.53930896607690 4.56251856575909E-01 -2.42998727476068E-01 6.95377535580427E-02 -9.74260012467572E-04 2.11345675808045E-01 + 0.30147820048971 -7.08075152262500E-01 4.64079624010001E-01 -9.79458220639382E-01 1.86154020335334E-01 9.49549156541298E-01 + 0.09090532317765 -5.26782876948912E-01 -8.49054695828894E-01 -1.86423310987406E-01 -9.82273493609779E-01 2.09008472127564E-01 + +############################################################################################################################# +# Arsenium +############################################################################################################################# + +As TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 3 4 3 3 2 1 + 1.11137079422517 5.28713185321421E-01 4.31667105966122E-01 -2.61256753948594E-01 4.39613642251686E-01 -3.19888583163016E-01 -6.76364797179891E-01 -1.73668663512295E-01 1.04473021701959E-01 -3.57320670584934E-01 + 0.94732441889350 -3.18903714939958E-01 -4.27318991877757E-01 -8.21294195601199E-01 -4.97691429007576E-01 3.39199432552710E-01 9.81458409036026E-02 3.22086119647528E-01 -2.93520714479278E-01 5.81733083250026E-01 + 0.25490347118824 -4.53189970278908E-01 -2.60431565321286E-01 4.84741915951343E-01 -5.09732539507454E-01 2.89865748241714E-01 -7.28546081729273E-01 9.18464427695282E-01 -3.24893048395429E-02 7.28025238290696E-01 + 0.08891075403399 6.42947617697875E-01 -7.50491431391269E-01 1.49151023153866E-01 -5.47006238726658E-01 -8.35818692848005E-01 4.60289240158190E-02 1.50076053728200E-01 9.49671218358796E-01 -6.23523105981344E-02 + +As TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 2 4 3 3 1 + 1.11137079422517 5.28713185321421E-01 4.31667105966122E-01 -2.61256753948594E-01 4.39613642251686E-01 -3.19888583163016E-01 -6.76364797179891E-01 -1.73668663512295E-01 + 0.94732441889350 -3.18903714939958E-01 -4.27318991877757E-01 -8.21294195601199E-01 -4.97691429007576E-01 3.39199432552710E-01 9.81458409036026E-02 3.22086119647528E-01 + 0.25490347118824 -4.53189970278908E-01 -2.60431565321286E-01 4.84741915951343E-01 -5.09732539507454E-01 2.89865748241714E-01 -7.28546081729273E-01 9.18464427695282E-01 + 0.08891075403399 6.42947617697875E-01 -7.50491431391269E-01 1.49151023153866E-01 -5.47006238726658E-01 -8.35818692848005E-01 4.60289240158190E-02 1.50076053728200E-01 + +As DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 2 4 2 2 1 + 1.11137079422517 5.28713185321421E-01 4.31667105966122E-01 4.39613642251686E-01 -3.19888583163016E-01 -1.73668663512295E-01 + 0.94732441889350 -3.18903714939958E-01 -4.27318991877757E-01 -4.97691429007576E-01 3.39199432552710E-01 3.22086119647528E-01 + 0.25490347118824 -4.53189970278908E-01 -2.60431565321286E-01 -5.09732539507454E-01 2.89865748241714E-01 9.18464427695282E-01 + 0.08891075403399 6.42947617697875E-01 -7.50491431391269E-01 -5.47006238726658E-01 -8.35818692848005E-01 1.50076053728200E-01 + +############################################################################################################################# +# Selenium +############################################################################################################################# + +Se TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 3 4 3 3 2 1 + 1.23220952675706 6.97571657758413E-01 1.21750383639229E-01 -4.96337870596336E-01 1.09587698376094E-01 6.49389481349321E-01 9.20998027358021E-02 4.70735518749884E-01 1.62126651698036E-01 -5.28851322402390E-01 + 1.12361421811006 -6.21881994652836E-01 6.10187608044315E-02 -7.76450823679988E-01 -1.44976063578501E-01 -6.77125347587749E-01 -3.15282869918470E-01 -6.04742101657621E-01 -1.10947868591555E-01 6.94537070992491E-01 + 0.28597022796543 -3.02662488005911E-01 -4.04247012376929E-01 2.95887113378979E-01 -1.95288114620274E-01 -2.60058099408363E-01 9.35302115944415E-01 -6.32439196102021E-01 5.21848547642021E-02 4.84417777381070E-01 + 0.09766483067920 -1.87221754539530E-01 9.04454480832462E-01 2.51443140202350E-01 -9.63760877833278E-01 2.28395162162292E-01 -1.31621769407266E-01 -1.12764023978532E-01 9.79123209916614E-01 -5.72184652677749E-02 + +Se TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 2 4 3 3 1 + 1.23220952675706 6.97571657758413E-01 1.21750383639229E-01 -4.96337870596336E-01 1.09587698376094E-01 6.49389481349321E-01 9.20998027358021E-02 4.70735518749884E-01 + 1.12361421811006 -6.21881994652836E-01 6.10187608044315E-02 -7.76450823679988E-01 -1.44976063578501E-01 -6.77125347587749E-01 -3.15282869918470E-01 -6.04742101657621E-01 + 0.28597022796543 -3.02662488005911E-01 -4.04247012376929E-01 2.95887113378979E-01 -1.95288114620274E-01 -2.60058099408363E-01 9.35302115944415E-01 -6.32439196102021E-01 + 0.09766483067920 -1.87221754539530E-01 9.04454480832462E-01 2.51443140202350E-01 -9.63760877833278E-01 2.28395162162292E-01 -1.31621769407266E-01 -1.12764023978532E-01 + +Se DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 2 4 2 2 1 + 1.23220952675706 6.97571657758413E-01 1.21750383639229E-01 1.09587698376094E-01 6.49389481349321E-01 4.70735518749884E-01 + 1.12361421811006 -6.21881994652836E-01 6.10187608044315E-02 -1.44976063578501E-01 -6.77125347587749E-01 -6.04742101657621E-01 + 0.28597022796543 -3.02662488005911E-01 -4.04247012376929E-01 -1.95288114620274E-01 -2.60058099408363E-01 -6.32439196102021E-01 + 0.09766483067920 -1.87221754539530E-01 9.04454480832462E-01 -9.63760877833278E-01 2.28395162162292E-01 -1.12764023978532E-01 + +############################################################################################################################# +# Bromium +############################################################################################################################# + +Br TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 3 4 3 3 2 1 + 1.48868967914847 5.42777466432867E-01 3.83134907861750E-01 4.74155294809371E-02 2.00403944824351E-01 5.97065864679586E-01 -3.70785903254560E-01 4.11192328305167E-01 -3.52554184713237E-01 -4.68833055897990E-01 + 1.32821760778964 -5.50671548407333E-01 -6.20477571669448E-02 -6.82886709509383E-01 -2.24208139900405E-01 -6.17269769685676E-01 -7.23491038973052E-01 -5.53847111516952E-01 -6.28674191454575E-01 6.59777207883543E-01 + 0.35664461938764 -1.21736934457928E-01 -7.49902806972828E-01 4.75481942765975E-01 -1.27832198600497E-01 -3.94869771969151E-01 5.82129517739218E-01 -7.13859776934774E-01 1.71066072056140E-01 5.84493654477100E-01 + 0.11859133700631 -6.22361299002576E-01 5.35727074453582E-01 5.52570748088409E-01 -9.45107347290350E-01 3.26447925175887E-01 1.42742793198173E-02 -1.20741314726733E-01 6.71722194684234E-01 5.70681130821135E-02 + +Br TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 2 4 3 3 1 + 1.48868967914847 5.42777466432867E-01 3.83134907861750E-01 4.74155294809371E-02 2.00403944824351E-01 5.97065864679586E-01 -3.70785903254560E-01 4.11192328305167E-01 + 1.32821760778964 -5.50671548407333E-01 -6.20477571669448E-02 -6.82886709509383E-01 -2.24208139900405E-01 -6.17269769685676E-01 -7.23491038973052E-01 -5.53847111516952E-01 + 0.35664461938764 -1.21736934457928E-01 -7.49902806972828E-01 4.75481942765975E-01 -1.27832198600497E-01 -3.94869771969151E-01 5.82129517739218E-01 -7.13859776934774E-01 + 0.11859133700631 -6.22361299002576E-01 5.35727074453582E-01 5.52570748088409E-01 -9.45107347290350E-01 3.26447925175887E-01 1.42742793198173E-02 -1.20741314726733E-01 + +Br DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 2 4 2 2 1 + 1.48868967914847 5.42777466432867E-01 3.83134907861750E-01 2.00403944824351E-01 5.97065864679586E-01 4.11192328305167E-01 + 1.32821760778964 -5.50671548407333E-01 -6.20477571669448E-02 -2.24208139900405E-01 -6.17269769685676E-01 -5.53847111516952E-01 + 0.35664461938764 -1.21736934457928E-01 -7.49902806972828E-01 -1.27832198600497E-01 -3.94869771969151E-01 -7.13859776934774E-01 + 0.11859133700631 -6.22361299002576E-01 5.35727074453582E-01 -9.45107347290350E-01 3.26447925175887E-01 -1.20741314726733E-01 + +############################################################################################################################# +# Krypton +############################################################################################################################# + +Kr TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 3 4 3 3 2 1 + 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 1.92004994510813E-01 6.19372570673507E-01 -1.79945165584764E-01 -3.92530611171424E-01 5.67782424614722E-01 -1.46888822277129E-01 -5.91258639493084E-02 + 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -9.31425962472188E-01 -6.17774698655777E-01 1.94152322082872E-01 -7.36368024258097E-01 -6.62959199657033E-01 -6.23318639186982E-01 3.34395002861273E-01 + 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 3.02762656972722E-01 -3.81289333770424E-01 1.40992411512485E-01 5.51044724192032E-01 -4.80179676509759E-01 7.30036937052810E-01 9.37236111196775E-01 + 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 6.25662213856481E-02 2.98915513734170E-01 9.53963182260403E-01 -5.61819221304954E-03 -8.68083875885108E-02 -2.38628620393024E-01 7.91996599891948E-02 + +Kr TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 2 4 3 3 1 + 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 1.92004994510813E-01 6.19372570673507E-01 -1.79945165584764E-01 -3.92530611171424E-01 5.67782424614722E-01 + 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -9.31425962472188E-01 -6.17774698655777E-01 1.94152322082872E-01 -7.36368024258097E-01 -6.62959199657033E-01 + 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 3.02762656972722E-01 -3.81289333770424E-01 1.40992411512485E-01 5.51044724192032E-01 -4.80179676509759E-01 + 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 6.25662213856481E-02 2.98915513734170E-01 9.53963182260403E-01 -5.61819221304954E-03 -8.68083875885108E-02 + +Kr DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 2 4 2 2 1 + 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 6.19372570673507E-01 -1.79945165584764E-01 5.67782424614722E-01 + 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -6.17774698655777E-01 1.94152322082872E-01 -6.62959199657033E-01 + 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 -3.81289333770424E-01 1.40992411512485E-01 -4.80179676509759E-01 + 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 2.98915513734170E-01 9.53963182260403E-01 -8.68083875885108E-02 + +############################################################################################################################# +# Rubidium +############################################################################################################################# + +Rb TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 2 7 4 3 2 + 6.50951369529690 -5.26819082175207E-02 5.41682404984255E-02 4.00869906491923E-03 6.84626734826846E-02 4.39981211609666E-02 5.03742729953365E-02 5.61694154884664E-02 4.34469683934072E-02 8.67824057020471E-02 + 2.47975914383754 3.65265687704478E-01 -3.14980345462142E-01 -3.33250894122476E-02 7.71365815636649E-01 -1.76078546594550E-01 -1.96727768114536E-01 -3.50303628181715E-01 -1.00990651363488E-01 -1.74835055689172E-01 + 1.31491007893303 -4.12525813007166E-02 -2.92850418889597E-03 4.27337489724018E-02 -3.47645565962287E-01 1.92106508127825E-01 1.85745870836957E-01 8.45709858724581E-01 1.75266894776689E-01 1.78629068850665E-01 + 0.51095623355267 -7.37376492546509E-01 3.17589884563714E-01 8.01144849434221E-02 2.66531287614669E-01 5.72071789345633E-01 5.29560642723030E-01 -3.13718580029088E-01 3.40496769126330E-01 -3.12155427267651E-01 + 0.20233218920056 -2.87789969353890E-01 2.04238852988406E-01 4.20368280190803E-02 4.50991533483125E-01 3.79095789461409E-01 3.16565580067350E-01 -1.78230801687103E-01 6.63330194102695E-01 2.40777716598817E-02 + 0.05801961019075 2.52451401809511E-01 6.08960397886155E-01 -7.44489903769847E-01 4.69787711870151E-02 -1.55993271980542E-01 2.60269120040002E-01 1.55359055498838E-01 6.33347937390099E-01 7.50709365786282E-02 + 0.03424508929716 4.14517731794277E-01 6.20028223161005E-01 6.59239374600262E-01 5.30179760113140E-02 -6.59425469361558E-01 6.89833917467735E-01 -6.77140860639412E-02 -1.09617005914635E-02 9.09030680309926E-01 + +Rb TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 2 7 4 3 1 + 6.50951369529690 -5.26819082175207E-02 5.41682404984255E-02 4.00869906491923E-03 6.84626734826846E-02 4.39981211609666E-02 5.03742729953365E-02 5.61694154884664E-02 4.34469683934072E-02 + 2.47975914383754 3.65265687704478E-01 -3.14980345462142E-01 -3.33250894122476E-02 7.71365815636649E-01 -1.76078546594550E-01 -1.96727768114536E-01 -3.50303628181715E-01 -1.00990651363488E-01 + 1.31491007893303 -4.12525813007166E-02 -2.92850418889597E-03 4.27337489724018E-02 -3.47645565962287E-01 1.92106508127825E-01 1.85745870836957E-01 8.45709858724581E-01 1.75266894776689E-01 + 0.51095623355267 -7.37376492546509E-01 3.17589884563714E-01 8.01144849434221E-02 2.66531287614669E-01 5.72071789345633E-01 5.29560642723030E-01 -3.13718580029088E-01 3.40496769126330E-01 + 0.20233218920056 -2.87789969353890E-01 2.04238852988406E-01 4.20368280190803E-02 4.50991533483125E-01 3.79095789461409E-01 3.16565580067350E-01 -1.78230801687103E-01 6.63330194102695E-01 + 0.05801961019075 2.52451401809511E-01 6.08960397886155E-01 -7.44489903769847E-01 4.69787711870151E-02 -1.55993271980542E-01 2.60269120040002E-01 1.55359055498838E-01 6.33347937390099E-01 + 0.03424508929716 4.14517731794277E-01 6.20028223161005E-01 6.59239374600262E-01 5.30179760113140E-02 -6.59425469361558E-01 6.89833917467735E-01 -6.77140860639412E-02 -1.09617005914635E-02 + +Rb DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 2 7 3 2 1 + 6.50951369529690 -5.26819082175207E-02 5.41682404984255E-02 4.00869906491923E-03 4.39981211609666E-02 5.03742729953365E-02 4.34469683934072E-02 + 2.47975914383754 3.65265687704478E-01 -3.14980345462142E-01 -3.33250894122476E-02 -1.76078546594550E-01 -1.96727768114536E-01 -1.00990651363488E-01 + 1.31491007893303 -4.12525813007166E-02 -2.92850418889597E-03 4.27337489724018E-02 1.92106508127825E-01 1.85745870836957E-01 1.75266894776689E-01 + 0.51095623355267 -7.37376492546509E-01 3.17589884563714E-01 8.01144849434221E-02 5.72071789345633E-01 5.29560642723030E-01 3.40496769126330E-01 + 0.20233218920056 -2.87789969353890E-01 2.04238852988406E-01 4.20368280190803E-02 3.79095789461409E-01 3.16565580067350E-01 6.63330194102695E-01 + 0.05801961019075 2.52451401809511E-01 6.08960397886155E-01 -7.44489903769847E-01 -1.55993271980542E-01 2.60269120040002E-01 6.33347937390099E-01 + 0.03424508929716 4.14517731794277E-01 6.20028223161005E-01 6.59239374600262E-01 -6.59425469361558E-01 6.89833917467735E-01 -1.09617005914635E-02 + +############################################################################################################################# +# Strontium +############################################################################################################################# + +Sr TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 + 1 + 2 0 2 6 4 3 1 + 15.72822083687552 5.45893238317751E-03 2.20046069268328E-02 -1.34290989900533E-02 -4.02237984998042E-02 2.30712863924787E-02 -5.82756648298795E-04 -4.31840091890549E-02 5.39407807914309E-04 + 2.15632690249944 -1.16877446173175E-02 -4.37114524842102E-01 3.64502262253603E-01 8.03875745932250E-01 -2.23573251825907E-01 7.90552184650443E-03 8.74993301518380E-01 -1.23227452197995E-02 + 0.35329669749656 -3.88783462616604E-01 1.89721824127401E-01 -5.78050524530969E-01 4.64823000774812E-01 7.19668156297408E-01 -1.10847640187475E-01 3.72335874448271E-01 6.65154521030089E-01 + 0.11139668268043 8.00799140526973E-01 4.65824355014337E-01 5.49667441756624E-02 2.88693761658972E-01 1.43385253589595E-01 3.10412943331476E-01 2.53597506471643E-01 6.75209953901349E-01 + 0.94969478302442 -3.34497106599860E-02 3.77467446393131E-01 -3.95121738356003E-01 2.17473507349719E-01 6.35794097030873E-01 -6.36050758544775E-02 -1.61881213322346E-01 3.15507297688048E-01 + 0.04203085963030 -4.54183739544762E-01 6.42633889617375E-01 6.11287837368821E-01 7.39364231419050E-02 8.22617581712195E-02 9.41938513238379E-01 -5.80571936267691E-02 -4.43168748990808E-02 + +Sr TZVP-MOLOPT-SCAN-GTH-q10 TZVP-MOLOPT-MGGA-GTH-q10 + 1 + 2 0 2 6 4 2 1 + 15.72822083687552 5.45893238317751E-03 2.20046069268328E-02 -1.34290989900533E-02 -4.02237984998042E-02 2.30712863924787E-02 -5.82756648298795E-04 5.39407807914309E-04 + 2.15632690249944 -1.16877446173175E-02 -4.37114524842102E-01 3.64502262253603E-01 8.03875745932250E-01 -2.23573251825907E-01 7.90552184650443E-03 -1.23227452197995E-02 + 0.35329669749656 -3.88783462616604E-01 1.89721824127401E-01 -5.78050524530969E-01 4.64823000774812E-01 7.19668156297408E-01 -1.10847640187475E-01 6.65154521030089E-01 + 0.11139668268043 8.00799140526973E-01 4.65824355014337E-01 5.49667441756624E-02 2.88693761658972E-01 1.43385253589595E-01 3.10412943331476E-01 6.75209953901349E-01 + 0.94969478302442 -3.34497106599860E-02 3.77467446393131E-01 -3.95121738356003E-01 2.17473507349719E-01 6.35794097030873E-01 -6.36050758544775E-02 3.15507297688048E-01 + 0.04203085963030 -4.54183739544762E-01 6.42633889617375E-01 6.11287837368821E-01 7.39364231419050E-02 8.22617581712195E-02 9.41938513238379E-01 -4.43168748990808E-02 + +Sr DZVP-MOLOPT-SCAN-GTH-q10 DZVP-MOLOPT-MGGA-GTH-q10 + 1 + 2 0 2 6 3 2 1 + 15.72822083687552 5.45893238317751E-03 2.20046069268328E-02 -1.34290989900533E-02 2.30712863924787E-02 -5.82756648298795E-04 5.39407807914309E-04 + 2.15632690249944 -1.16877446173175E-02 -4.37114524842102E-01 3.64502262253603E-01 -2.23573251825907E-01 7.90552184650443E-03 -1.23227452197995E-02 + 0.35329669749656 -3.88783462616604E-01 1.89721824127401E-01 -5.78050524530969E-01 7.19668156297408E-01 -1.10847640187475E-01 6.65154521030089E-01 + 0.11139668268043 8.00799140526973E-01 4.65824355014337E-01 5.49667441756624E-02 1.43385253589595E-01 3.10412943331476E-01 6.75209953901349E-01 + 0.94969478302442 -3.34497106599860E-02 3.77467446393131E-01 -3.95121738356003E-01 6.35794097030873E-01 -6.36050758544775E-02 3.15507297688048E-01 + 0.04203085963030 -4.54183739544762E-01 6.42633889617375E-01 6.11287837368821E-01 8.22617581712195E-02 9.41938513238379E-01 -4.43168748990808E-02 + + +############################################################################################################################# +# Yttrium +############################################################################################################################# + +Y TZV2P-MOLOPT-SCAN-GTH-q11 TZV2P-MOLOPT-MGGA-GTH-q11 + 1 + 2 0 3 7 4 3 3 2 + 7.30075309160031 6.64846930547255E-02 -7.32976712762990E-03 -1.59000156890130E-02 2.28386215205213E-02 -3.37993275290036E-02 -6.61863248013874E-03 -2.19535469381096E-02 -1.26823448095432E-02 4.26385660871606E-02 1.84490638600362E-01 5.23694853358844E-02 9.22087986846428E-02 + 2.59443827532178 -5.78912262076652E-01 1.19837219995283E-01 1.37736793333255E-02 -1.30663930786781E-01 2.21730435509925E-01 4.97177647941534E-02 6.13658968191454E-02 2.21364140986650E-03 -5.80853311915189E-02 -2.33191708016261E-01 -5.71450828274485E-02 -8.92322831049742E-02 + 1.11842087479371 3.33652132923443E-01 -9.20589590809284E-02 9.33417986826018E-02 2.77141763754356E-01 -5.31590100235698E-01 -1.51933290354061E-01 3.72732188096966E-01 3.12512739447756E-01 5.53245303129842E-02 5.78421717864458E-02 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1.74688619089343E-01 5.54327100269539E-02 6.32110219791097E-02 -1.11721070576795E-01 + 4.23949716538764 3.38070760788549E-02 -3.71588099006287E-01 -6.05212914878980E-01 -2.23468000659803E-01 4.79849334170430E-01 -4.62480850779190E-02 -1.55380813549664E-01 1.00369299493062E-01 + 1.89899570503970 4.66200321021669E-02 7.12651651930719E-02 -3.10184669265042E-03 4.26533577389737E-01 -1.23804482729248E-01 -1.18732054641433E-01 4.48805482787586E-01 7.51256347800806E-02 + 0.91363027535225 3.16428607306364E-01 4.84764535076772E-01 3.17874727763051E-01 4.71025955740184E-01 -6.02301465148852E-01 -2.63097131082931E-01 4.99030603405495E-01 3.81958936926256E-01 + 0.43798404374529 -8.96392891281538E-02 1.54428725718013E-01 4.34999942274128E-02 6.53899558652440E-01 5.64516590152081E-01 -2.75903469565527E-01 6.12984741581714E-01 8.66417884976147E-01 + 0.17442054473107 -7.25337707190276E-01 -3.67313991588079E-01 4.58197320001669E-01 -7.66151062866106E-02 -2.04344510683646E-01 8.55592057428050E-01 3.75697498237750E-01 2.73151956674469E-01 + 0.06528425049003 6.01176472004164E-01 -6.49246752046031E-01 4.44671250980056E-01 1.15750824731392E-02 2.64242008218271E-02 3.21419406461384E-01 6.71145391956609E-02 -2.48187986790455E-02 + +############################################################################################################################# +# Rhodium +############################################################################################################################# +Rh TZV2P-MOLOPT-SCAN-GTH-q17 TZV2P-MOLOPT-MGGA-GTH-q17 + 1 + 2 0 3 7 4 3 3 2 + 5.00580886104184 5.40175242781498E-01 1.47787413359300E-01 1.10459108123033E-01 -1.98691024965305E-01 2.11926264351490E-01 3.82456713341673E-01 -1.18694094325733E-02 2.87169225743511E-01 3.09274241508744E-01 -1.15451634570929E-02 2.30362096906970E-01 -1.97914370807680E-01 + 4.58119119676744 -7.11594388689476E-01 -1.83950653862064E-01 -1.70667612946217E-01 2.47268891995396E-01 -3.32387308785431E-01 -5.10921514300274E-01 1.09015063062511E-02 5.29722284002531E-01 -4.76166458179030E-02 4.09591281468169E-02 -2.67784926390131E-01 2.08867016923565E-01 + 1.97580607835969 5.61343661085913E-02 -1.00125320613851E-02 7.83009428941421E-02 -1.09206336086659E-02 2.89070689297284E-01 1.94697433280994E-01 4.93592976848480E-02 -7.52102719932042E-01 1.72888532005335E-01 -1.49624351963647E-01 1.20485464252071E-01 1.95028043556609E-01 + 0.90873041842646 2.64482051564546E-01 -1.90962155216920E-01 3.80952489567066E-01 8.52821899140317E-01 5.50236927865458E-01 2.62256028234245E-01 1.74768146725847E-01 2.19409534015782E-01 7.04299803979859E-01 -4.03971302538636E-01 2.34639869723594E-01 8.69541983501569E-01 + 0.38519739091550 1.30142395038690E-01 3.31602810637893E-02 -2.57807106896217E-01 2.34959055295715E-01 -1.83725958968260E-01 3.76485361822843E-01 -6.53556994050180E-01 -1.51011121007567E-01 5.54131894760454E-01 1.74498943329171E-01 7.81769622568930E-01 2.86083707733460E-02 + 0.13500564216110 1.01636322433478E-01 6.28506159026930E-01 -6.22238474833761E-01 3.41000173118840E-01 -6.18383989939427E-01 5.57502707667979E-01 1.22414063169129E-01 -1.65685254549201E-02 2.62726818106873E-01 8.24480414279814E-01 4.40972195384882E-01 -3.35188746472995E-01 + 0.05417158652562 -3.18551919456136E-01 7.15286408159627E-01 5.94785919830660E-01 2.16481875768170E-02 -2.05254496239585E-01 1.82894114310948E-01 7.24319046807804E-01 -7.08646365289624E-03 8.11803251056364E-03 3.19985881396177E-01 -5.63045937595966E-03 9.94753114267395E-02 + +Rh TZVP-MOLOPT-SCAN-GTH-q17 TZVP-MOLOPT-MGGA-GTH-q17 + 1 + 2 0 3 7 4 3 3 1 + 5.00580886104184 5.40175242781498E-01 1.47787413359300E-01 1.10459108123033E-01 -1.98691024965305E-01 2.11926264351490E-01 3.82456713341673E-01 -1.18694094325733E-02 2.87169225743511E-01 3.09274241508744E-01 -1.15451634570929E-02 2.30362096906970E-01 + 4.58119119676744 -7.11594388689476E-01 -1.83950653862064E-01 -1.70667612946217E-01 2.47268891995396E-01 -3.32387308785431E-01 -5.10921514300274E-01 1.09015063062511E-02 5.29722284002531E-01 -4.76166458179030E-02 4.09591281468169E-02 -2.67784926390131E-01 + 1.97580607835969 5.61343661085913E-02 -1.00125320613851E-02 7.83009428941421E-02 -1.09206336086659E-02 2.89070689297284E-01 1.94697433280994E-01 4.93592976848480E-02 -7.52102719932042E-01 1.72888532005335E-01 -1.49624351963647E-01 1.20485464252071E-01 + 0.90873041842646 2.64482051564546E-01 -1.90962155216920E-01 3.80952489567066E-01 8.52821899140317E-01 5.50236927865458E-01 2.62256028234245E-01 1.74768146725847E-01 2.19409534015782E-01 7.04299803979859E-01 -4.03971302538636E-01 2.34639869723594E-01 + 0.38519739091550 1.30142395038690E-01 3.31602810637893E-02 -2.57807106896217E-01 2.34959055295715E-01 -1.83725958968260E-01 3.76485361822843E-01 -6.53556994050180E-01 -1.51011121007567E-01 5.54131894760454E-01 1.74498943329171E-01 7.81769622568930E-01 + 0.13500564216110 1.01636322433478E-01 6.28506159026930E-01 -6.22238474833761E-01 3.41000173118840E-01 -6.18383989939427E-01 5.57502707667979E-01 1.22414063169129E-01 -1.65685254549201E-02 2.62726818106873E-01 8.24480414279814E-01 4.40972195384882E-01 + 0.05417158652562 -3.18551919456136E-01 7.15286408159627E-01 5.94785919830660E-01 2.16481875768170E-02 -2.05254496239585E-01 1.82894114310948E-01 7.24319046807804E-01 -7.08646365289624E-03 8.11803251056364E-03 3.19985881396177E-01 -5.63045937595966E-03 + +Rh DZVP-MOLOPT-SCAN-GTH-q17 DZVP-MOLOPT-MGGA-GTH-q17 + 1 + 2 0 3 7 3 2 2 1 + 5.00580886104184 5.40175242781498E-01 1.47787413359300E-01 1.10459108123033E-01 2.11926264351490E-01 3.82456713341673E-01 2.87169225743511E-01 3.09274241508744E-01 2.30362096906970E-01 + 4.58119119676744 -7.11594388689476E-01 -1.83950653862064E-01 -1.70667612946217E-01 -3.32387308785431E-01 -5.10921514300274E-01 5.29722284002531E-01 -4.76166458179030E-02 -2.67784926390131E-01 + 1.97580607835969 5.61343661085913E-02 -1.00125320613851E-02 7.83009428941421E-02 2.89070689297284E-01 1.94697433280994E-01 -7.52102719932042E-01 1.72888532005335E-01 1.20485464252071E-01 + 0.90873041842646 2.64482051564546E-01 -1.90962155216920E-01 3.80952489567066E-01 5.50236927865458E-01 2.62256028234245E-01 2.19409534015782E-01 7.04299803979859E-01 2.34639869723594E-01 + 0.38519739091550 1.30142395038690E-01 3.31602810637893E-02 -2.57807106896217E-01 -1.83725958968260E-01 3.76485361822843E-01 -1.51011121007567E-01 5.54131894760454E-01 7.81769622568930E-01 + 0.13500564216110 1.01636322433478E-01 6.28506159026930E-01 -6.22238474833761E-01 -6.18383989939427E-01 5.57502707667979E-01 -1.65685254549201E-02 2.62726818106873E-01 4.40972195384882E-01 + 0.05417158652562 -3.18551919456136E-01 7.15286408159627E-01 5.94785919830660E-01 -2.05254496239585E-01 1.82894114310948E-01 -7.08646365289624E-03 8.11803251056364E-03 -5.63045937595966E-03 + +############################################################################################################################# +# Palladium +############################################################################################################################# +Pd TZV2P-MOLOPT-SCAN-GTH-q18 TZV2P-MOLOPT-MGGA-GTH-q18 + 1 + 2 0 3 7 4 3 3 2 + 5.90961010423119 2.23639624031300E-01 2.41560202003441E-01 8.24612559206287E-02 -4.24587577017347E-01 5.33779875731047E-02 1.47783217733397E-01 -5.78528986367536E-02 1.15780613587876E-01 2.20492414425534E-02 -1.05009807319148E-01 4.00924599706057E-02 -8.16041392424923E-02 + 4.73167297352569 -4.85029326206233E-01 -4.68313929898830E-01 -1.13622273095567E-01 5.01385243652052E-01 -1.58609852804862E-01 -3.42220845071669E-01 7.77259893804160E-02 -1.38731818381524E-01 -1.13607783986934E-01 8.22380740407038E-02 -6.65363166907293E-02 1.04877445688057E-01 + 2.11758590295130 1.36998913131291E-01 5.99256234443955E-02 -7.24841612556271E-02 1.85868900684468E-01 2.69558765147873E-01 4.08023055972218E-01 1.06233301447052E-02 6.39006523147568E-02 5.05951958976173E-01 7.67676026589543E-02 9.24789633998735E-02 1.28257405863963E-01 + 0.98244508468289 6.53498114116242E-01 1.97611612799654E-01 -1.55107112916756E-01 6.43386565725237E-01 4.80518678334119E-01 5.75392791758467E-01 1.94447579353310E-01 -4.77969171386686E-01 7.33068316902249E-01 2.24728523252047E-01 2.42641575940281E-01 7.57366033982106E-01 + 0.41635101496535 8.72739143932432E-02 2.65919323174628E-02 -6.25054828260444E-02 1.03900865762005E-01 -8.55452007554733E-02 3.05723129968431E-01 -5.12078377892340E-01 6.17875861250567E-01 4.19335668250480E-01 -3.90271788124379E-01 6.64635128454513E-01 2.97941806975787E-01 + 0.15981362652492 -2.71297480255050E-01 4.65896746543219E-01 7.76829969482696E-01 3.23308228765147E-01 -6.94453168749031E-01 4.46466010755957E-01 -2.93791832692568E-01 5.00524852449121E-01 1.18370361650967E-01 1.83433458097234E-01 6.74725616701533E-01 -5.37921133477888E-01 + 0.06641562034283 -4.33225489790441E-01 6.79648727438194E-01 -5.86179335484016E-01 6.72391626940172E-02 -4.22907072513557E-01 2.65869900109534E-01 7.77271567968833E-01 3.20179328014942E-01 -5.81086495042340E-02 8.60147524212279E-01 1.71882833230742E-01 -1.18994739671841E-01 + +Pd TZVP-MOLOPT-SCAN-GTH-q18 TZVP-MOLOPT-MGGA-GTH-q18 + 1 + 2 0 3 7 4 3 3 1 + 5.90961010423119 2.23639624031300E-01 2.41560202003441E-01 8.24612559206287E-02 -4.24587577017347E-01 5.33779875731047E-02 1.47783217733397E-01 -5.78528986367536E-02 1.15780613587876E-01 2.20492414425534E-02 -1.05009807319148E-01 4.00924599706057E-02 + 4.73167297352569 -4.85029326206233E-01 -4.68313929898830E-01 -1.13622273095567E-01 5.01385243652052E-01 -1.58609852804862E-01 -3.42220845071669E-01 7.77259893804160E-02 -1.38731818381524E-01 -1.13607783986934E-01 8.22380740407038E-02 -6.65363166907293E-02 + 2.11758590295130 1.36998913131291E-01 5.99256234443955E-02 -7.24841612556271E-02 1.85868900684468E-01 2.69558765147873E-01 4.08023055972218E-01 1.06233301447052E-02 6.39006523147568E-02 5.05951958976173E-01 7.67676026589543E-02 9.24789633998735E-02 + 0.98244508468289 6.53498114116242E-01 1.97611612799654E-01 -1.55107112916756E-01 6.43386565725237E-01 4.80518678334119E-01 5.75392791758467E-01 1.94447579353310E-01 -4.77969171386686E-01 7.33068316902249E-01 2.24728523252047E-01 2.42641575940281E-01 + 0.41635101496535 8.72739143932432E-02 2.65919323174628E-02 -6.25054828260444E-02 1.03900865762005E-01 -8.55452007554733E-02 3.05723129968431E-01 -5.12078377892340E-01 6.17875861250567E-01 4.19335668250480E-01 -3.90271788124379E-01 6.64635128454513E-01 + 0.15981362652492 -2.71297480255050E-01 4.65896746543219E-01 7.76829969482696E-01 3.23308228765147E-01 -6.94453168749031E-01 4.46466010755957E-01 -2.93791832692568E-01 5.00524852449121E-01 1.18370361650967E-01 1.83433458097234E-01 6.74725616701533E-01 + 0.06641562034283 -4.33225489790441E-01 6.79648727438194E-01 -5.86179335484016E-01 6.72391626940172E-02 -4.22907072513557E-01 2.65869900109534E-01 7.77271567968833E-01 3.20179328014942E-01 -5.81086495042340E-02 8.60147524212279E-01 1.71882833230742E-01 + +Pd DZVP-MOLOPT-SCAN-GTH-q18 DZVP-MOLOPT-MGGA-GTH-q18 + 1 + 2 0 3 7 3 2 2 1 + 5.90961010423119 2.23639624031300E-01 2.41560202003441E-01 -4.24587577017347E-01 5.33779875731047E-02 1.47783217733397E-01 1.15780613587876E-01 2.20492414425534E-02 4.00924599706057E-02 + 4.73167297352569 -4.85029326206233E-01 -4.68313929898830E-01 5.01385243652052E-01 -1.58609852804862E-01 -3.42220845071669E-01 -1.38731818381524E-01 -1.13607783986934E-01 -6.65363166907293E-02 + 2.11758590295130 1.36998913131291E-01 5.99256234443955E-02 1.85868900684468E-01 2.69558765147873E-01 4.08023055972218E-01 6.39006523147568E-02 5.05951958976173E-01 9.24789633998735E-02 + 0.98244508468289 6.53498114116242E-01 1.97611612799654E-01 6.43386565725237E-01 4.80518678334119E-01 5.75392791758467E-01 -4.77969171386686E-01 7.33068316902249E-01 2.42641575940281E-01 + 0.41635101496535 8.72739143932432E-02 2.65919323174628E-02 1.03900865762005E-01 -8.55452007554733E-02 3.05723129968431E-01 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-7.14450531377986E-01 -5.24595629035825E-01 3.80844114004600E-02 -8.44022393946902E-01 -1.43192519799537E-01 1.64991169089756E-01 7.70615260679912E-01 + 0.07626626215276 -9.82872352998968E-01 -8.05726735740759E-02 1.50430073311735E-01 -8.48723495521017E-01 -6.28201829582073E-02 5.25082554005516E-01 -3.15905900050384E-02 9.84484072110537E-01 2.40745969100645E-02 + +Sb TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 2 4 3 3 1 + 0.68955647923162 8.14429707826861E-02 -7.16453066382730E-01 4.07543927167799E-01 6.47873722167690E-02 -6.95907742556370E-01 1.70786071617340E-02 6.83635124643102E-01 + 0.66431460027541 -6.13662506030131E-03 6.85611510011644E-01 5.48488084360806E-01 1.64453807599170E-02 7.14363784126460E-01 1.07809235098850E-01 -7.14941223633665E-01 + 0.20130755013075 -1.65200853669805E-01 1.00697096698280E-01 -7.14450531377986E-01 -5.24595629035825E-01 3.80844114004600E-02 -8.44022393946902E-01 -1.43192519799537E-01 + 0.07626626215276 -9.82872352998968E-01 -8.05726735740759E-02 1.50430073311735E-01 -8.48723495521017E-01 -6.28201829582073E-02 5.25082554005516E-01 -3.15905900050384E-02 + +Sb DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 2 4 2 2 1 + 0.68955647923162 8.14429707826861E-02 -7.16453066382730E-01 6.47873722167690E-02 -6.95907742556370E-01 6.83635124643102E-01 + 0.66431460027541 -6.13662506030131E-03 6.85611510011644E-01 1.64453807599170E-02 7.14363784126460E-01 -7.14941223633665E-01 + 0.20130755013075 -1.65200853669805E-01 1.00697096698280E-01 -5.24595629035825E-01 3.80844114004600E-02 -1.43192519799537E-01 + 0.07626626215276 -9.82872352998968E-01 -8.05726735740759E-02 -8.48723495521017E-01 -6.28201829582073E-02 -3.15905900050384E-02 + +############################################################################################################################# +# Tellur +############################################################################################################################# + +Te TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 3 4 3 3 2 1 + 1.45612323342872 1.53812939327988E-02 6.75422390955316E-01 7.05799023029211E-01 5.10863028112625E-01 -4.08858294585965E-01 -7.55948263478953E-01 -1.51397856184743E-01 2.58660135165125E-01 -6.68492986820578E-01 + 1.41518150507684 -7.94600880134949E-02 -7.26008799520167E-01 6.81198265347646E-01 -2.29771264953001E-01 -5.83887760548675E-01 1.40357707191130E-01 2.21309423544689E-01 -2.23456274971870E-01 6.96117155116749E-01 + 0.29649421229971 -2.32023931376623E-03 1.09934377486077E-01 1.89455412893166E-01 4.54192657388032E-01 6.31122435220304E-01 -5.09065100968592E-02 -8.77701501527194E-01 -4.69372670268244E-01 2.61159327020994E-01 + 0.10802563432263 9.96716673232352E-01 -6.80459364123965E-02 4.38555458733458E-02 6.92772085381834E-01 -3.05932099968772E-01 6.37377803351326E-01 -3.97166089199331E-01 8.14156940679937E-01 -1.82712570396382E-02 + +Te TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 2 4 3 3 1 + 1.45612323342872 1.53812939327988E-02 6.75422390955316E-01 7.05799023029211E-01 5.10863028112625E-01 -4.08858294585965E-01 -7.55948263478953E-01 -1.51397856184743E-01 + 1.41518150507684 -7.94600880134949E-02 -7.26008799520167E-01 6.81198265347646E-01 -2.29771264953001E-01 -5.83887760548675E-01 1.40357707191130E-01 2.21309423544689E-01 + 0.29649421229971 -2.32023931376623E-03 1.09934377486077E-01 1.89455412893166E-01 4.54192657388032E-01 6.31122435220304E-01 -5.09065100968592E-02 -8.77701501527194E-01 + 0.10802563432263 9.96716673232352E-01 -6.80459364123965E-02 4.38555458733458E-02 6.92772085381834E-01 -3.05932099968772E-01 6.37377803351326E-01 -3.97166089199331E-01 + +Te DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 2 4 2 2 1 + 1.45612323342872 1.53812939327988E-02 6.75422390955316E-01 5.10863028112625E-01 -4.08858294585965E-01 -1.51397856184743E-01 + 1.41518150507684 -7.94600880134949E-02 -7.26008799520167E-01 -2.29771264953001E-01 -5.83887760548675E-01 2.21309423544689E-01 + 0.29649421229971 -2.32023931376623E-03 1.09934377486077E-01 4.54192657388032E-01 6.31122435220304E-01 -8.77701501527194E-01 + 0.10802563432263 9.96716673232352E-01 -6.80459364123965E-02 6.92772085381834E-01 -3.05932099968772E-01 -3.97166089199331E-01 + +############################################################################################################################# +# Iodine +############################################################################################################################# + +I TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 3 4 3 3 2 1 + 1.00341315175671 -2.33371057605448E-01 -7.02257602012109E-01 5.20051268119696E-01 -1.61332567147454E-02 -7.07423354789830E-01 1.29791200961139E-02 7.07177940539371E-01 2.23677435803763E-02 -3.51326232327679E-01 + 1.00195586620763 1.84457732303120E-01 5.20884992027907E-01 1.08404031841287E-01 -1.60395144005578E-02 7.06790060906219E-01 1.30366530941991E-02 -7.06712172776440E-01 1.31938061464582E-02 4.72419059472167E-01 + 0.30519555199604 -2.17056072171355E-02 4.07794357635084E-01 8.37917536304449E-01 7.66289672682178E-01 -3.78104940898697E-05 -6.41828978667206E-01 -1.98943910253746E-02 -6.67001108328941E-02 8.00874071428399E-01 + 0.11100333145992 9.54485285942660E-01 -2.63090948869926E-01 1.25257521774668E-01 6.42092352817109E-01 -7.39760213710998E-05 7.66627125961927E-01 -7.84082073678377E-03 9.97435061917001E-01 1.09502659509122E-01 + +I TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 2 4 3 3 1 + 1.00341315175671 -2.33371057605448E-01 -7.02257602012109E-01 5.20051268119696E-01 -1.61332567147454E-02 -7.07423354789830E-01 1.29791200961139E-02 7.07177940539371E-01 + 1.00195586620763 1.84457732303120E-01 5.20884992027907E-01 1.08404031841287E-01 -1.60395144005578E-02 7.06790060906219E-01 1.30366530941991E-02 -7.06712172776440E-01 + 0.30519555199604 -2.17056072171355E-02 4.07794357635084E-01 8.37917536304449E-01 7.66289672682178E-01 -3.78104940898697E-05 -6.41828978667206E-01 -1.98943910253746E-02 + 0.11100333145992 9.54485285942660E-01 -2.63090948869926E-01 1.25257521774668E-01 6.42092352817109E-01 -7.39760213710998E-05 7.66627125961927E-01 -7.84082073678377E-03 + +I DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 2 4 2 2 1 + 1.00341315175671 -2.33371057605448E-01 -7.02257602012109E-01 -1.61332567147454E-02 -7.07423354789830E-01 7.07177940539371E-01 + 1.00195586620763 1.84457732303120E-01 5.20884992027907E-01 -1.60395144005578E-02 7.06790060906219E-01 -7.06712172776440E-01 + 0.30519555199604 -2.17056072171355E-02 4.07794357635084E-01 7.66289672682178E-01 -3.78104940898697E-05 -1.98943910253746E-02 + 0.11100333145992 9.54485285942660E-01 -2.63090948869926E-01 6.42092352817109E-01 -7.39760213710998E-05 -7.84082073678377E-03 + +############################################################################################################################# +# Xenon +############################################################################################################################# + +Xe TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 3 4 3 3 2 1 + 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 6.57783254878040E-01 -6.75424329937173E-01 6.02366602681447E-02 -5.84709311468914E-01 3.66538091049708E-01 1.52049259577109E-01 1.45443798560202E-02 + 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 7.14336328063572E-01 6.86268895099868E-01 -1.86488403820151E-01 -6.82017218191265E-01 -3.93548769815277E-01 -2.13488675286906E-01 9.23129345954241E-02 + 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 -1.16315348552382E-02 2.69846248571973E-01 6.12359664034117E-01 2.76622870545375E-01 -6.19270173644334E-01 7.66869565223738E-01 9.89139533772180E-01 + 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -2.38557136568193E-01 -4.46993053190667E-03 -7.65904211938005E-01 3.41243787728705E-01 -5.72078356189984E-01 -5.85845268069864E-01 -1.13444990413590E-01 + +Xe TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 2 4 3 3 1 + 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 6.57783254878040E-01 -6.75424329937173E-01 6.02366602681447E-02 -5.84709311468914E-01 3.66538091049708E-01 + 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 7.14336328063572E-01 6.86268895099868E-01 -1.86488403820151E-01 -6.82017218191265E-01 -3.93548769815277E-01 + 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 -1.16315348552382E-02 2.69846248571973E-01 6.12359664034117E-01 2.76622870545375E-01 -6.19270173644334E-01 + 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -2.38557136568193E-01 -4.46993053190667E-03 -7.65904211938005E-01 3.41243787728705E-01 -5.72078356189984E-01 + +Xe DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 2 4 2 2 1 + 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 -6.75424329937173E-01 6.02366602681447E-02 3.66538091049708E-01 + 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 6.86268895099868E-01 -1.86488403820151E-01 -3.93548769815277E-01 + 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 2.69846248571973E-01 6.12359664034117E-01 -6.19270173644334E-01 + 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -4.46993053190667E-03 -7.65904211938005E-01 -5.72078356189984E-01 + +############################################################################################################################# +# Cesium +############################################################################################################################# + +Cs TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 2 6 4 3 2 + 2.01393549419747 1.41519314145481E-01 5.44944133840972E-01 1.10043087126804E-01 6.09943224353371E-01 3.92836384015360E-01 1.92584503252791E-01 -1.22983242715055E-01 -2.26282175512487E-01 2.68914669624197E-01 + 1.78167553793084 -1.63121153245048E-01 -7.26347703892210E-01 -1.60056898358402E-01 4.86523124736511E-01 -5.54142249043238E-01 -2.53494570903834E-01 1.69968595472957E-01 3.16685290309224E-01 -2.27573955965321E-01 + 0.58524397863192 -1.25541720753164E-01 1.71778506646070E-01 5.51900916834072E-02 -4.99022061534804E-01 3.32620020798760E-01 1.11774369070693E-01 -5.08962593630941E-01 -2.17077694708240E-01 -6.49665664856356E-02 + 0.24743499306840 -1.74163176074685E-01 1.91797911941507E-01 4.23024806187559E-01 3.55203277496505E-01 5.60363125523582E-01 5.11896259339220E-02 7.19836514163048E-01 -5.77729178700983E-01 -5.13189326217657E-01 + 0.09335429501402 4.07348737823704E-01 2.04035340989746E-01 -7.80149386135492E-01 1.10886355601891E-01 1.27704884373482E-01 8.30045862980415E-02 -4.02844485820519E-01 -6.07368591463490E-01 -1.07121214226741E-01 + 0.03261995253703 8.61009432777102E-01 -2.59865713974253E-01 4.14298576760604E-01 -6.14519492014762E-02 -3.12497192056935E-01 9.36294858951090E-01 1.28431265548153E-01 -3.14191770402089E-01 7.72551681886155E-01 + +Cs TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 2 6 4 3 1 + 2.01393549419747 1.41519314145481E-01 5.44944133840972E-01 1.10043087126804E-01 6.09943224353371E-01 3.92836384015360E-01 1.92584503252791E-01 -1.22983242715055E-01 -2.26282175512487E-01 + 1.78167553793084 -1.63121153245048E-01 -7.26347703892210E-01 -1.60056898358402E-01 4.86523124736511E-01 -5.54142249043238E-01 -2.53494570903834E-01 1.69968595472957E-01 3.16685290309224E-01 + 0.58524397863192 -1.25541720753164E-01 1.71778506646070E-01 5.51900916834072E-02 -4.99022061534804E-01 3.32620020798760E-01 1.11774369070693E-01 -5.08962593630941E-01 -2.17077694708240E-01 + 0.24743499306840 -1.74163176074685E-01 1.91797911941507E-01 4.23024806187559E-01 3.55203277496505E-01 5.60363125523582E-01 5.11896259339220E-02 7.19836514163048E-01 -5.77729178700983E-01 + 0.09335429501402 4.07348737823704E-01 2.04035340989746E-01 -7.80149386135492E-01 1.10886355601891E-01 1.27704884373482E-01 8.30045862980415E-02 -4.02844485820519E-01 -6.07368591463490E-01 + 0.03261995253703 8.61009432777102E-01 -2.59865713974253E-01 4.14298576760604E-01 -6.14519492014762E-02 -3.12497192056935E-01 9.36294858951090E-01 1.28431265548153E-01 -3.14191770402089E-01 + +Cs DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 + 1 + 2 0 2 6 3 2 1 + 2.01393549419747 1.41519314145481E-01 5.44944133840972E-01 1.10043087126804E-01 3.92836384015360E-01 1.92584503252791E-01 -2.26282175512487E-01 + 1.78167553793084 -1.63121153245048E-01 -7.26347703892210E-01 -1.60056898358402E-01 -5.54142249043238E-01 -2.53494570903834E-01 3.16685290309224E-01 + 0.58524397863192 -1.25541720753164E-01 1.71778506646070E-01 5.51900916834072E-02 3.32620020798760E-01 1.11774369070693E-01 -2.17077694708240E-01 + 0.24743499306840 -1.74163176074685E-01 1.91797911941507E-01 4.23024806187559E-01 5.60363125523582E-01 5.11896259339220E-02 -5.77729178700983E-01 + 0.09335429501402 4.07348737823704E-01 2.04035340989746E-01 -7.80149386135492E-01 1.27704884373482E-01 8.30045862980415E-02 -6.07368591463490E-01 + 0.03261995253703 8.61009432777102E-01 -2.59865713974253E-01 4.14298576760604E-01 -3.12497192056935E-01 9.36294858951090E-01 -3.14191770402089E-01 + +############################################################################################################################# +# Barium +############################################################################################################################# + +Ba TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 + 1 + 2 0 2 6 4 3 2 + 2.34872240329460 -3.19757441369220E-01 -2.64983708664715E-01 -1.26317305352925E-01 -2.54433811843354E-02 1.93865428147678E-01 1.16160697635641E-01 -5.81608905251080E-01 -8.76105183509310E-02 3.73451532666674E-02 + 1.83030059898137 -3.64364186593174E-02 7.95630024858554E-01 3.08745682164118E-01 2.78957721676032E-01 -3.93155247069001E-01 -2.35683083072038E-01 -4.50177129828863E-01 2.11151995009690E-01 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2.14667703814119E-01 -2.81454375464905E-01 4.14609859540320E-03 -3.08965254916712E-01 -2.43949025577828E-01 + 0.21343978637020 -2.88281510451659E-01 -6.23760327653510E-01 -2.72048141379168E-01 6.65073338579169E-01 -7.19997828214907E-01 -6.22623131784593E-02 3.75563353638457E-01 + 0.07377496052684 -8.97042682677556E-01 4.41330885112540E-01 -1.20823755597181E-02 6.76429044679698E-01 6.79105784630870E-01 1.33495786728690E-01 8.80414113295643E-01 + +Pb DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 + 1 + 2 0 2 4 2 2 1 + 1.15198476427542 -1.62242072605823E-01 -3.05294168156928E-01 1.44584357233173E-01 1.42833016187243E-01 1.55923152332523E-01 + 0.98618734301805 2.93062631638581E-01 5.68283005535742E-01 -2.81454375464905E-01 4.14609859540320E-03 -2.43949025577828E-01 + 0.21343978637020 -2.88281510451659E-01 -6.23760327653510E-01 6.65073338579169E-01 -7.19997828214907E-01 3.75563353638457E-01 + 0.07377496052684 -8.97042682677556E-01 4.41330885112540E-01 6.76429044679698E-01 6.79105784630870E-01 8.80414113295643E-01 + +############################################################################################################################# +# Bismut +############################################################################################################################# + +Bi TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 3 5 3 3 2 1 + 1.43232621308929 -3.19165499999448E-01 1.11986804812725E-01 -3.47284400938617E-01 -9.96893767590601E-02 9.56396150423561E-02 -4.04788950884169E-01 -3.28980893566987E-02 2.62948412749544E-02 -2.26977065919448E-01 + 1.12468860554428 5.81571150305816E-01 -2.88136809451183E-01 4.46924025135444E-01 2.57276610205298E-01 -2.33537381691143E-01 6.28556738360840E-01 1.16665186135438E-01 -9.41371294513023E-03 3.11412115753299E-01 + 0.24131754499963 -6.34615684394606E-01 2.50384936283737E-01 5.67536262273202E-01 -7.41880069870135E-01 5.40106397565108E-01 2.01102727510335E-01 -9.12140965121021E-01 -3.64621235600528E-01 9.07258159945300E-01 + 0.09649691865008 3.89637722355681E-01 9.13388147027905E-01 8.39924230783137E-02 5.29937050007742E-01 7.81290728382116E-01 2.37271865620597E-01 -3.86940362884160E-01 7.74638389178397E-01 -2.43891841502856E-02 + 0.02678485642824 7.31693869040627E-02 8.64037680789979E-02 -5.92030678674540E-01 3.04387021670170E-01 1.84887080242994E-01 -5.86789644315662E-01 -5.98578765061872E-02 5.15952210859838E-01 1.66708441951221E-01 + +Bi TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 2 5 3 3 1 + 1.43232621308929 -3.19165499999448E-01 1.11986804812725E-01 -3.47284400938617E-01 -9.96893767590601E-02 9.56396150423561E-02 -4.04788950884169E-01 -3.28980893566987E-02 + 1.12468860554428 5.81571150305816E-01 -2.88136809451183E-01 4.46924025135444E-01 2.57276610205298E-01 -2.33537381691143E-01 6.28556738360840E-01 1.16665186135438E-01 + 0.24131754499963 -6.34615684394606E-01 2.50384936283737E-01 5.67536262273202E-01 -7.41880069870135E-01 5.40106397565108E-01 2.01102727510335E-01 -9.12140965121021E-01 + 0.09649691865008 3.89637722355681E-01 9.13388147027905E-01 8.39924230783137E-02 5.29937050007742E-01 7.81290728382116E-01 2.37271865620597E-01 -3.86940362884160E-01 + 0.02678485642824 7.31693869040627E-02 8.64037680789979E-02 -5.92030678674540E-01 3.04387021670170E-01 1.84887080242994E-01 -5.86789644315662E-01 -5.98578765061872E-02 + +Bi DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 + 1 + 2 0 2 5 2 2 1 + 1.43232621308929 -3.19165499999448E-01 1.11986804812725E-01 -9.96893767590601E-02 9.56396150423561E-02 -3.28980893566987E-02 + 1.12468860554428 5.81571150305816E-01 -2.88136809451183E-01 2.57276610205298E-01 -2.33537381691143E-01 1.16665186135438E-01 + 0.24131754499963 -6.34615684394606E-01 2.50384936283737E-01 -7.41880069870135E-01 5.40106397565108E-01 -9.12140965121021E-01 + 0.09649691865008 3.89637722355681E-01 9.13388147027905E-01 5.29937050007742E-01 7.81290728382116E-01 -3.86940362884160E-01 + 0.02678485642824 7.31693869040627E-02 8.64037680789979E-02 3.04387021670170E-01 1.84887080242994E-01 -5.98578765061872E-02 + +############################################################################################################################# +# Polonium +############################################################################################################################# + +Po TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 3 5 3 3 2 1 + 1.44469195240930 -3.49320019896467E-02 -5.65889722626849E-01 1.92692424662306E-01 -6.47516961521339E-02 -4.02076284050102E-01 3.76137754119524E-01 -1.53993440240423E-01 2.42438800155655E-01 -3.43984483239198E-01 + 1.30388019100017 1.42398793188747E-01 7.35939772474380E-01 -2.30881359626021E-01 1.48779555740022E-01 5.44973317337721E-01 -4.82449040221397E-01 2.32524078602280E-01 -2.43740725614747E-01 3.85928067885237E-01 + 0.30628660132883 -5.42805862549953E-03 -3.24708899629159E-01 -5.73197086022891E-01 -3.03768201396115E-01 -5.09703882521127E-01 -1.55825114354732E-01 -5.25367262401694E-01 -1.97104554080053E-01 7.93516501326420E-01 + 0.14635175298766 -7.89394046736509E-01 2.47056545869527E-02 -4.88244322004932E-01 -7.22374267165301E-01 -7.35787582294321E-02 -5.34238453174646E-01 -8.03864316789786E-01 8.26428062324410E-03 3.16829426716092E-01 + 0.06231929928166 -5.96095557852850E-01 1.79207238270990E-01 5.85342643124361E-01 -5.99643360337782E-01 5.25477748030004E-01 5.62202029880069E-01 -3.15800913861643E-03 9.18093341269049E-01 5.18158103136362E-02 + +Po TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 2 5 3 3 1 + 1.44469195240930 -3.49320019896467E-02 -5.65889722626849E-01 1.92692424662306E-01 -6.47516961521339E-02 -4.02076284050102E-01 3.76137754119524E-01 -1.53993440240423E-01 + 1.30388019100017 1.42398793188747E-01 7.35939772474380E-01 -2.30881359626021E-01 1.48779555740022E-01 5.44973317337721E-01 -4.82449040221397E-01 2.32524078602280E-01 + 0.30628660132883 -5.42805862549953E-03 -3.24708899629159E-01 -5.73197086022891E-01 -3.03768201396115E-01 -5.09703882521127E-01 -1.55825114354732E-01 -5.25367262401694E-01 + 0.14635175298766 -7.89394046736509E-01 2.47056545869527E-02 -4.88244322004932E-01 -7.22374267165301E-01 -7.35787582294321E-02 -5.34238453174646E-01 -8.03864316789786E-01 + 0.06231929928166 -5.96095557852850E-01 1.79207238270990E-01 5.85342643124361E-01 -5.99643360337782E-01 5.25477748030004E-01 5.62202029880069E-01 -3.15800913861643E-03 + +Po DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 + 1 + 2 0 2 5 2 2 1 + 1.44469195240930 -3.49320019896467E-02 -5.65889722626849E-01 -6.47516961521339E-02 -4.02076284050102E-01 -1.53993440240423E-01 + 1.30388019100017 1.42398793188747E-01 7.35939772474380E-01 1.48779555740022E-01 5.44973317337721E-01 2.32524078602280E-01 + 0.30628660132883 -5.42805862549953E-03 -3.24708899629159E-01 -3.03768201396115E-01 -5.09703882521127E-01 -5.25367262401694E-01 + 0.14635175298766 -7.89394046736509E-01 2.47056545869527E-02 -7.22374267165301E-01 -7.35787582294321E-02 -8.03864316789786E-01 + 0.06231929928166 -5.96095557852850E-01 1.79207238270990E-01 -5.99643360337782E-01 5.25477748030004E-01 -3.15800913861643E-03 + +############################################################################################################################# +# Astat +############################################################################################################################# + +At TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 3 5 3 3 2 1 + 1.61475292337904 -3.33453615782071E-01 -3.28473077500832E-01 6.97788501512484E-01 -1.13953676291878E-01 -2.78040691087874E-01 -7.74688235574997E-01 -1.92310496496350E-01 -4.46554241586789E-01 4.52318099610180E-02 + 1.35333389901230 5.15307962554411E-01 5.41845534062790E-01 1.48908380428286E-01 2.42990210676746E-01 4.65038846600592E-01 -2.35031344219203E-01 3.14681115851788E-01 6.10087583453683E-01 -1.17008881889447E-01 + 0.46951859656378 9.41458070602035E-02 -4.59170559597835E-01 -6.41600079832579E-01 -1.98574654586632E-01 -2.16973315473983E-01 5.78375660610087E-01 -1.55863848870005E-01 -5.09604768826909E-01 6.25301300905205E-01 + 0.20479656659964 -6.41502605552740E-01 1.08075007326135E-01 -1.93985934721165E-01 -5.27626573080574E-01 -5.40821518507174E-01 -8.87253526009597E-02 -9.14501404356719E-01 3.80920780833788E-01 7.57989058964332E-01 + 0.07883403829542 4.50419098098553E-01 -6.13181086273386E-01 2.04049739241124E-01 -7.81120107992289E-01 6.05695394355604E-01 -4.71997024979171E-02 5.81902939382321E-02 -1.53573396636085E-01 -1.36798664113568E-01 + +At TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 2 5 3 3 1 + 1.61475292337904 -3.33453615782071E-01 -3.28473077500832E-01 6.97788501512484E-01 -1.13953676291878E-01 -2.78040691087874E-01 -7.74688235574997E-01 -1.92310496496350E-01 + 1.35333389901230 5.15307962554411E-01 5.41845534062790E-01 1.48908380428286E-01 2.42990210676746E-01 4.65038846600592E-01 -2.35031344219203E-01 3.14681115851788E-01 + 0.46951859656378 9.41458070602035E-02 -4.59170559597835E-01 -6.41600079832579E-01 -1.98574654586632E-01 -2.16973315473983E-01 5.78375660610087E-01 -1.55863848870005E-01 + 0.20479656659964 -6.41502605552740E-01 1.08075007326135E-01 -1.93985934721165E-01 -5.27626573080574E-01 -5.40821518507174E-01 -8.87253526009597E-02 -9.14501404356719E-01 + 0.07883403829542 4.50419098098553E-01 -6.13181086273386E-01 2.04049739241124E-01 -7.81120107992289E-01 6.05695394355604E-01 -4.71997024979171E-02 5.81902939382321E-02 + +At DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 + 1 + 2 0 2 5 2 2 1 + 1.61475292337904 -3.33453615782071E-01 -3.28473077500832E-01 -1.13953676291878E-01 -2.78040691087874E-01 -1.92310496496350E-01 + 1.35333389901230 5.15307962554411E-01 5.41845534062790E-01 2.42990210676746E-01 4.65038846600592E-01 3.14681115851788E-01 + 0.46951859656378 9.41458070602035E-02 -4.59170559597835E-01 -1.98574654586632E-01 -2.16973315473983E-01 -1.55863848870005E-01 + 0.20479656659964 -6.41502605552740E-01 1.08075007326135E-01 -5.27626573080574E-01 -5.40821518507174E-01 -9.14501404356719E-01 + 0.07883403829542 4.50419098098553E-01 -6.13181086273386E-01 -7.81120107992289E-01 6.05695394355604E-01 5.81902939382321E-02 + +############################################################################################################################# +# Radon +############################################################################################################################# + +Rn TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 3 4 3 3 2 1 + 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 1.60504967508642E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.37132145230472E-01 -5.60428538144614E-02 -8.03369299096880E-02 -2.83561403901141E-02 + 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 -1.55085638654659E-01 5.59121049341645E-01 1.67252884286955E-01 -7.78593110651424E-01 1.57425921360600E-01 -1.13326537102999E-01 2.02925523429333E-02 + 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -6.17332580685646E-01 -5.57702024477237E-01 -4.58715586933743E-01 -3.16859179531415E-01 -4.23476787614473E-01 8.88409491788345E-01 9.68725422907316E-01 + 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 7.54378608466681E-01 4.43589099853231E-01 -8.68568474705745E-01 6.98719325117752E-02 -8.90361549131489E-01 -4.37529025987194E-01 2.45672946485009E-01 + +Rn TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 2 4 3 3 1 + 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 1.60504967508642E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.37132145230472E-01 -5.60428538144614E-02 + 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 -1.55085638654659E-01 5.59121049341645E-01 1.67252884286955E-01 -7.78593110651424E-01 1.57425921360600E-01 + 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -6.17332580685646E-01 -5.57702024477237E-01 -4.58715586933743E-01 -3.16859179531415E-01 -4.23476787614473E-01 + 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 7.54378608466681E-01 4.43589099853231E-01 -8.68568474705745E-01 6.98719325117752E-02 -8.90361549131489E-01 + +Rn DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 + 1 + 2 0 2 4 2 2 1 + 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.60428538144614E-02 + 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 5.59121049341645E-01 1.67252884286955E-01 1.57425921360600E-01 + 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -5.57702024477237E-01 -4.58715586933743E-01 -4.23476787614473E-01 + 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 4.43589099853231E-01 -8.68568474705745E-01 -8.90361549131489E-01 + + +############################################################################################################################# +# MOLOPT basis sets optimized with PBE0 pseudopotentials +############################################################################################################################# +# +# DZVP +# TZVP +# TZV2P +# + +####################################################################################### +# H +####################################################################################### + +H TZV2P-MOLOPT-PBE0-GTH-q1 TZV2P-MOLOPT-HYB-GTH-q1 + 1 + 2 0 2 5 3 2 1 + 9.40376558777484 5.57995409025206E-02 -4.70579310756749E-02 -9.03982952048893E-02 -9.22922683878503E-02 5.62771387719766E-01 7.80341103329014E-02 + 2.19236236036235 2.26741263852150E-01 -2.37595450605385E-01 -3.31859181820579E-01 3.56629407794935E-01 -1.55610962004131E-01 3.11602862374432E-01 + 0.70785664525623 4.70071809062586E-01 -3.84865803668886E-01 -6.33091997698946E-01 4.70685683046521E-01 -1.55533260185636E-01 6.35783567219683E-05 + 0.37495748172786 5.50419957177599E-01 8.25544608526065E-01 -1.19262368808400E-01 4.93402007633953E-01 7.41061881197701E-01 9.44971331284660E-01 + 0.15142571456720 6.49265104227107E-01 -3.34198093163844E-01 6.83131496493313E-01 6.31907468961614E-01 -2.92763192495008E-01 6.19960707827798E-02 + +H TZVP-MOLOPT-PBE0-GTH-q1 TZVP-MOLOPT-HYB-GTH-q1 + 1 + 2 0 1 5 3 1 + 9.40376558777484 5.57995409025206E-02 -4.70579310756749E-02 -9.03982952048893E-02 -9.22922683878503E-02 + 2.19236236036235 2.26741263852150E-01 -2.37595450605385E-01 -3.31859181820579E-01 3.56629407794935E-01 + 0.70785664525623 4.70071809062586E-01 -3.84865803668886E-01 -6.33091997698946E-01 4.70685683046521E-01 + 0.37495748172786 5.50419957177599E-01 8.25544608526065E-01 -1.19262368808400E-01 4.93402007633953E-01 + 0.15142571456720 6.49265104227107E-01 -3.34198093163844E-01 6.83131496493313E-01 6.31907468961614E-01 + +H DZVP-MOLOPT-PBE0-GTH-q1 DZVP-MOLOPT-HYB-GTH-q1 + 1 + 2 0 1 5 2 1 + 9.40376558777484 5.57995409025206E-02 -4.70579310756749E-02 -9.22922683878503E-02 + 2.19236236036235 2.26741263852150E-01 -2.37595450605385E-01 3.56629407794935E-01 + 0.70785664525623 4.70071809062586E-01 -3.84865803668886E-01 4.70685683046521E-01 + 0.37495748172786 5.50419957177599E-01 8.25544608526065E-01 4.93402007633953E-01 + 0.15142571456720 6.49265104227107E-01 -3.34198093163844E-01 6.31907468961614E-01 + +####################################################################################### +# He +####################################################################################### + +He TZV2P-MOLOPT-PBE0-GTH-q2 TZV2P-MOLOPT-HYB-GTH-q2 + 1 + 2 0 2 5 3 2 1 + 38.54705041099837 1.07244328638899E-02 1.80351136667618E-02 3.17372978174189E-03 -2.02688506663958E-02 5.83979380871240E-01 -2.11372178832871E-01 + 7.18554028635270 2.46963450361592E-01 -6.83741812243378E-01 1.62908000367879E-01 5.93813876830668E-03 5.69484998511552E-01 2.00442749481335E-02 + 1.66669840797926 5.28104997577099E-01 6.77667594575641E-01 2.72223717772185E-01 1.87623083947145E-01 5.69719074667194E-01 4.64363398582191E-01 + 0.15357629404049 2.59609266028180E-01 5.51273253707457E-02 -9.44989097566338E-01 6.69598179673672E-02 -1.65630955959467E-03 8.29825745036517E-01 + 0.48158178082140 7.69806586911055E-01 -2.64385094369371E-01 7.96289132065742E-02 9.79728469193670E-01 -1.00361106941586E-01 2.25113073785230E-01 + +He TZVP-MOLOPT-PBE0-GTH-q2 TZVP-MOLOPT-HYB-GTH-q2 + 1 + 2 0 1 5 3 1 + 38.54705041099837 1.07244328638899E-02 1.80351136667618E-02 3.17372978174189E-03 -2.02688506663958E-02 + 7.18554028635270 2.46963450361592E-01 -6.83741812243378E-01 1.62908000367879E-01 5.93813876830668E-03 + 1.66669840797926 5.28104997577099E-01 6.77667594575641E-01 2.72223717772185E-01 1.87623083947145E-01 + 0.15357629404049 2.59609266028180E-01 5.51273253707457E-02 -9.44989097566338E-01 6.69598179673672E-02 + 0.48158178082140 7.69806586911055E-01 -2.64385094369371E-01 7.96289132065742E-02 9.79728469193670E-01 + +He DZVP-MOLOPT-PBE0-GTH-q2 DZVP-MOLOPT-HYB-GTH-q2 + 1 + 2 0 1 5 2 1 + 38.54705041099837 1.07244328638899E-02 1.80351136667618E-02 -2.02688506663958E-02 + 7.18554028635270 2.46963450361592E-01 -6.83741812243378E-01 5.93813876830668E-03 + 1.66669840797926 5.28104997577099E-01 6.77667594575641E-01 1.87623083947145E-01 + 0.15357629404049 2.59609266028180E-01 5.51273253707457E-02 6.69598179673672E-02 + 0.48158178082140 7.69806586911055E-01 -2.64385094369371E-01 9.79728469193670E-01 + +####################################################################################### +# Li +####################################################################################### + +Li TZV2P-MOLOPT-PBE0-GTH-q3 TZV2P-MOLOPT-HYB-GTH-q3 + 1 + 2 0 2 5 4 2 1 + 7.05027339548382 4.70212080343201E-01 6.53603881588792E-02 -1.07446938144366E-01 -7.31652936334812E-01 -8.20405506143954E-03 1.71860172686032E-01 -7.27670172165824E-03 + 1.96462205080353 6.90697135431791E-01 1.58056143437986E-01 -1.01412260045235E-01 1.75299741735582E-02 -4.87231480498767E-02 -5.60674489588689E-02 1.72910769115635E-02 + 0.63056258093130 4.29493999857787E-01 3.92445663200615E-01 2.72325294990826E-01 5.90085055296356E-01 -2.77963950924245E-01 3.33339922563714E-01 1.94679025088828E-01 + 0.16314292709457 2.04658917950402E-01 -4.75130741960851E-01 -7.56167033755959E-01 3.39249078877749E-01 -7.50264733067419E-01 4.99114795062391E-01 9.18695015972092E-01 + 0.04636444691345 2.74750246578904E-01 -7.68754482692616E-01 5.76386207125736E-01 3.29601388743696E-02 -5.97827417091686E-01 -7.79159444264533E-01 3.43143720749474E-01 + +Li TZVP-MOLOPT-PBE0-GTH-q3 TZVP-MOLOPT-HYB-GTH-q3 + 1 + 2 0 1 5 4 1 + 7.05027339548382 4.70212080343201E-01 6.53603881588792E-02 -1.07446938144366E-01 -7.31652936334812E-01 -8.20405506143954E-03 + 1.96462205080353 6.90697135431791E-01 1.58056143437986E-01 -1.01412260045235E-01 1.75299741735582E-02 -4.87231480498767E-02 + 0.63056258093130 4.29493999857787E-01 3.92445663200615E-01 2.72325294990826E-01 5.90085055296356E-01 -2.77963950924245E-01 + 0.16314292709457 2.04658917950402E-01 -4.75130741960851E-01 -7.56167033755959E-01 3.39249078877749E-01 -7.50264733067419E-01 + 0.04636444691345 2.74750246578904E-01 -7.68754482692616E-01 5.76386207125736E-01 3.29601388743696E-02 -5.97827417091686E-01 + +Li DZVP-MOLOPT-PBE0-GTH-q3 DZVP-MOLOPT-HYB-GTH-q3 + 1 + 2 0 1 5 3 1 + 7.05027339548382 4.70212080343201E-01 6.53603881588792E-02 -1.07446938144366E-01 -8.20405506143954E-03 + 1.96462205080353 6.90697135431791E-01 1.58056143437986E-01 -1.01412260045235E-01 -4.87231480498767E-02 + 0.63056258093130 4.29493999857787E-01 3.92445663200615E-01 2.72325294990826E-01 -2.77963950924245E-01 + 0.16314292709457 2.04658917950402E-01 -4.75130741960851E-01 -7.56167033755959E-01 -7.50264733067419E-01 + 0.04636444691345 2.74750246578904E-01 -7.68754482692616E-01 5.76386207125736E-01 -5.97827417091686E-01 + +####################################################################################### +# Be +####################################################################################### + +Be TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 + 1 + 2 0 2 6 4 2 1 + 14.98614535610190 -2.51306349710412E-01 6.30905774035467E-02 -1.75876809352944E-02 -1.10113618387816E-02 4.12247175509069E-03 1.04538573806408E-01 1.90267283650376E-02 + 6.80347843472811 -5.59026258546029E-01 1.51197544889929E-01 -1.41213023596244E-01 1.15182130914441E-02 -7.99429004590891E-03 -1.99004204097274E-01 -2.77332802064030E-02 + 2.11187894497502 -6.07942955509984E-01 3.17108387367060E-01 3.84063674896666E-01 -3.81567314267044E-01 -1.07459722575763E-01 -4.97817271915843E-03 4.43833031427730E-02 + 0.66188617743192 -2.88236338207874E-01 1.34978399159023E-01 -8.09133939684668E-01 2.75226849939425E-01 -3.75225896888499E-01 -7.86798358658170E-01 4.82591268978838E-01 + 0.21869820089081 -3.99819735634248E-01 -6.52688928216046E-01 2.90714087450926E-01 5.58243661684002E-01 -8.25322406526869E-01 7.94192259582604E-02 8.63914607731907E-01 + 0.06586654404629 -1.08646748828110E-01 -6.54506796655516E-01 -3.05011862193811E-01 -6.83203235225602E-01 -4.07946021142687E-01 5.69284779785576E-01 1.32876592489697E-01 + +Be TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 + 1 + 2 0 1 6 4 1 + 14.98614535610190 -2.51306349710412E-01 6.30905774035467E-02 -1.75876809352944E-02 -1.10113618387816E-02 4.12247175509069E-03 + 6.80347843472811 -5.59026258546029E-01 1.51197544889929E-01 -1.41213023596244E-01 1.15182130914441E-02 -7.99429004590891E-03 + 2.11187894497502 -6.07942955509984E-01 3.17108387367060E-01 3.84063674896666E-01 -3.81567314267044E-01 -1.07459722575763E-01 + 0.66188617743192 -2.88236338207874E-01 1.34978399159023E-01 -8.09133939684668E-01 2.75226849939425E-01 -3.75225896888499E-01 + 0.21869820089081 -3.99819735634248E-01 -6.52688928216046E-01 2.90714087450926E-01 5.58243661684002E-01 -8.25322406526869E-01 + 0.06586654404629 -1.08646748828110E-01 -6.54506796655516E-01 -3.05011862193811E-01 -6.83203235225602E-01 -4.07946021142687E-01 +Be DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 + 1 + 2 0 1 6 3 1 + 14.98614535610190 -2.51306349710412E-01 6.30905774035467E-02 -1.10113618387816E-02 4.12247175509069E-03 + 6.80347843472811 -5.59026258546029E-01 1.51197544889929E-01 1.15182130914441E-02 -7.99429004590891E-03 + 2.11187894497502 -6.07942955509984E-01 3.17108387367060E-01 -3.81567314267044E-01 -1.07459722575763E-01 + 0.66188617743192 -2.88236338207874E-01 1.34978399159023E-01 2.75226849939425E-01 -3.75225896888499E-01 + 0.21869820089081 -3.99819735634248E-01 -6.52688928216046E-01 5.58243661684002E-01 -8.25322406526869E-01 + 0.06586654404629 -1.08646748828110E-01 -6.54506796655516E-01 -6.83203235225602E-01 -4.07946021142687E-01 + +####################################################################################### +# B +####################################################################################### + +B TZV2P-MOLOPT-PBE0-GTH-q3 TZV2P-MOLOPT-HYB-GTH-q3 + 1 + 2 0 3 5 3 3 2 1 + 3.67479481725273 -1.30272398810805E-01 1.35337613534554E-01 -6.13507146931090E-01 -7.37588511183232E-02 9.28978755835896E-02 1.13722944942644E-01 -7.58073843071636E-02 1.26992976118895E-01 4.04741268096131E-02 + 1.42570678835317 -2.19698725483867E-01 1.32610524337094E-01 -5.52477625309754E-01 -1.26760953968484E-01 3.37198158774520E-01 7.58469413928032E-01 2.44452881375435E-01 -4.87211866810507E-01 2.11783107097397E-01 + 0.56491722285073 4.05073884449850E-01 -1.59818878605353E-01 3.22886419158973E-01 -4.78709500428446E-01 5.13093034991379E-01 1.53392480262912E-01 6.28301733951220E-01 -5.20148473576785E-01 1.05171929290500E-01 + 0.21332352291263 7.86939024064267E-01 -3.11837315122066E-01 -4.57220236479455E-01 -6.58885020201854E-01 1.98147176390939E-01 -5.37980706501617E-01 7.18196193395110E-01 6.69839279955485E-01 9.68021302497630E-01 + 0.07050901715185 3.89106274262356E-01 9.17231483398058E-01 7.12142532990156E-02 -5.61425896075212E-01 -7.58380261058240E-01 3.14386301164750E-01 1.54684156197131E-01 -1.65100833795423E-01 -7.33715463056255E-02 + +B TZVP-MOLOPT-PBE0-GTH-q3 TZVP-MOLOPT-HYB-GTH-q3 + 1 + 2 0 2 5 3 3 1 + 3.67479481725273 -1.30272398810805E-01 1.35337613534554E-01 -6.13507146931090E-01 -7.37588511183232E-02 9.28978755835896E-02 1.13722944942644E-01 -7.58073843071636E-02 + 1.42570678835317 -2.19698725483867E-01 1.32610524337094E-01 -5.52477625309754E-01 -1.26760953968484E-01 3.37198158774520E-01 7.58469413928032E-01 2.44452881375435E-01 + 0.56491722285073 4.05073884449850E-01 -1.59818878605353E-01 3.22886419158973E-01 -4.78709500428446E-01 5.13093034991379E-01 1.53392480262912E-01 6.28301733951220E-01 + 0.21332352291263 7.86939024064267E-01 -3.11837315122066E-01 -4.57220236479455E-01 -6.58885020201854E-01 1.98147176390939E-01 -5.37980706501617E-01 7.18196193395110E-01 + 0.07050901715185 3.89106274262356E-01 9.17231483398058E-01 7.12142532990156E-02 -5.61425896075212E-01 -7.58380261058240E-01 3.14386301164750E-01 1.54684156197131E-01 + +B DZVP-MOLOPT-PBE0-GTH-q3 DZVP-MOLOPT-HYB-GTH-q3 + 1 + 2 0 2 5 2 2 1 + 3.67479481725273 -1.30272398810805E-01 1.35337613534554E-01 -7.37588511183232E-02 9.28978755835896E-02 -7.58073843071636E-02 + 1.42570678835317 -2.19698725483867E-01 1.32610524337094E-01 -1.26760953968484E-01 3.37198158774520E-01 2.44452881375435E-01 + 0.56491722285073 4.05073884449850E-01 -1.59818878605353E-01 -4.78709500428446E-01 5.13093034991379E-01 6.28301733951220E-01 + 0.21332352291263 7.86939024064267E-01 -3.11837315122066E-01 -6.58885020201854E-01 1.98147176390939E-01 7.18196193395110E-01 + 0.07050901715185 3.89106274262356E-01 9.17231483398058E-01 -5.61425896075212E-01 -7.58380261058240E-01 1.54684156197131E-01 + +####################################################################################### +# C +####################################################################################### + +C TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 + 1 + 2 0 3 5 3 3 2 1 + 5.37649556675185 -1.22404309942338E-01 1.51052142999233E-01 -2.91603005508096E-01 -1.02230399503479E-01 7.40025761345854E-02 8.94622998880541E-02 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1.53072056240815E-01 2.14041550824577E-01 2.97562324209353E-01 2.70024563135421E-01 -2.66673929221273E-01 + 0.10069274382486 3.15064576249235E-01 9.13383509256514E-01 4.15498891547916E-01 8.26379575162239E-01 -3.40410601830657E-01 + +####################################################################################### +# Po +####################################################################################### + +Po TZV2P-MOLOPT-PBE0-GTH-q6 TZV2P-MOLOPT-HYB-GTH-q6 + 1 + 2 0 3 5 3 3 2 1 + 1.51058451281135 -8.06054573443049E-02 -6.13865827669256E-01 -2.37654863782710E-01 -2.15645799699335E-01 -3.16278924430678E-01 3.04940724100975E-01 -4.87875160822008E-01 2.25189975111156E-01 -5.42436186209100E-01 + 1.41520953025130 1.45112892855434E-01 7.20805523639667E-01 -4.55224902079659E-01 2.84324535003885E-01 4.03927202487461E-01 -3.45601547461930E-01 5.70233595534613E-01 -1.58269186784420E-01 5.86194763762529E-01 + 0.25665608102724 -8.83585814621952E-02 -2.66109005726372E-01 -6.56495628203740E-01 -3.36389970206830E-01 -6.16958187741693E-01 2.57674000176938E-02 -5.73405199570415E-01 -6.87812874578161E-01 5.97049121265596E-01 + 0.09880426746013 -9.75887843195148E-01 1.78540610864987E-01 -5.10972519823193E-02 -6.95085812835697E-01 1.19746562586938E-01 -6.79618655416955E-01 -3.13299111748370E-01 4.67129840831269E-01 -3.27369816192946E-02 + 0.03099962682820 -1.10818261849538E-01 3.02884475297646E-02 5.50175440415344E-01 -5.25693778359269E-01 5.84665556005077E-01 5.70109857380375E-01 -9.93056778833028E-02 4.82642208052213E-01 6.78182841035993E-02 + +Po TZVP-MOLOPT-PBE0-GTH-q6 TZVP-MOLOPT-HYB-GTH-q6 + 1 + 2 0 2 5 3 3 1 + 1.51058451281135 -8.06054573443049E-02 -6.13865827669256E-01 -2.37654863782710E-01 -2.15645799699335E-01 -3.16278924430678E-01 3.04940724100975E-01 -4.87875160822008E-01 + 1.41520953025130 1.45112892855434E-01 7.20805523639667E-01 -4.55224902079659E-01 2.84324535003885E-01 4.03927202487461E-01 -3.45601547461930E-01 5.70233595534613E-01 + 0.25665608102724 -8.83585814621952E-02 -2.66109005726372E-01 -6.56495628203740E-01 -3.36389970206830E-01 -6.16958187741693E-01 2.57674000176938E-02 -5.73405199570415E-01 + 0.09880426746013 -9.75887843195148E-01 1.78540610864987E-01 -5.10972519823193E-02 -6.95085812835697E-01 1.19746562586938E-01 -6.79618655416955E-01 -3.13299111748370E-01 + 0.03099962682820 -1.10818261849538E-01 3.02884475297646E-02 5.50175440415344E-01 -5.25693778359269E-01 5.84665556005077E-01 5.70109857380375E-01 -9.93056778833028E-02 + +Po DZVP-MOLOPT-PBE0-GTH-q6 DZVP-MOLOPT-HYB-GTH-q6 + 1 + 2 0 2 5 2 2 1 + 1.51058451281135 -8.06054573443049E-02 -6.13865827669256E-01 -2.15645799699335E-01 -3.16278924430678E-01 -4.87875160822008E-01 + 1.41520953025130 1.45112892855434E-01 7.20805523639667E-01 2.84324535003885E-01 4.03927202487461E-01 5.70233595534613E-01 + 0.25665608102724 -8.83585814621952E-02 -2.66109005726372E-01 -3.36389970206830E-01 -6.16958187741693E-01 -5.73405199570415E-01 + 0.09880426746013 -9.75887843195148E-01 1.78540610864987E-01 -6.95085812835697E-01 1.19746562586938E-01 -3.13299111748370E-01 + 0.03099962682820 -1.10818261849538E-01 3.02884475297646E-02 -5.25693778359269E-01 5.84665556005077E-01 -9.93056778833028E-02 + +####################################################################################### +# At +####################################################################################### + +At TZV2P-MOLOPT-PBE0-GTH-q7 TZV2P-MOLOPT-HYB-GTH-q7 + 1 + 2 0 3 5 3 3 2 1 + 1.62725958128005 -4.55755223313507E-01 -1.84169471201772E-01 6.89230767364533E-01 -1.40313484267234E-01 -2.76096054478372E-01 -5.51364354254345E-01 -1.87866419341834E-01 6.24046513824634E-02 -9.86448747966180E-02 + 1.37906728443447 6.32847184687793E-01 3.98162395204981E-01 1.13145359525345E-01 2.75057783371651E-01 4.45823707039435E-01 -5.34389166247672E-01 3.07029403536163E-01 -4.21274173185790E-02 5.26499082125951E-02 + 0.46740910323729 9.41943521433446E-02 -5.84154766021519E-01 -5.35718523074748E-01 -2.07597401072982E-01 -1.88593601250963E-01 5.38568558206288E-01 -1.35079420662239E-01 -3.46292595069792E-01 5.77030182184821E-01 + 0.20568775823550 -5.06845633944253E-01 7.91173419524735E-02 -3.69641812114408E-01 -5.43138122324918E-01 -5.23735220512148E-01 -3.46820440828491E-01 -9.22769665803288E-01 -2.62638745590480E-03 8.07443252660675E-01 + 0.07533730695822 3.55002175530141E-01 -6.78271308886504E-01 2.97539361610130E-01 -7.52701561765730E-01 6.44318293474100E-01 9.22267802424331E-03 -2.62459108195690E-02 9.35096508861337E-01 -5.06827231121832E-02 + +At TZVP-MOLOPT-PBE0-GTH-q7 TZVP-MOLOPT-HYB-GTH-q7 + 1 + 2 0 2 5 3 3 1 + 1.62725958128005 -4.55755223313507E-01 -1.84169471201772E-01 6.89230767364533E-01 -1.40313484267234E-01 -2.76096054478372E-01 -5.51364354254345E-01 -1.87866419341834E-01 + 1.37906728443447 6.32847184687793E-01 3.98162395204981E-01 1.13145359525345E-01 2.75057783371651E-01 4.45823707039435E-01 -5.34389166247672E-01 3.07029403536163E-01 + 0.46740910323729 9.41943521433446E-02 -5.84154766021519E-01 -5.35718523074748E-01 -2.07597401072982E-01 -1.88593601250963E-01 5.38568558206288E-01 -1.35079420662239E-01 + 0.20568775823550 -5.06845633944253E-01 7.91173419524735E-02 -3.69641812114408E-01 -5.43138122324918E-01 -5.23735220512148E-01 -3.46820440828491E-01 -9.22769665803288E-01 + 0.07533730695822 3.55002175530141E-01 -6.78271308886504E-01 2.97539361610130E-01 -7.52701561765730E-01 6.44318293474100E-01 9.22267802424331E-03 -2.62459108195690E-02 + +At DZVP-MOLOPT-PBE0-GTH-q7 DZVP-MOLOPT-HYB-GTH-q7 + 1 + 2 0 2 5 2 2 1 + 1.62725958128005 -4.55755223313507E-01 -1.84169471201772E-01 -1.40313484267234E-01 -2.76096054478372E-01 -1.87866419341834E-01 + 1.37906728443447 6.32847184687793E-01 3.98162395204981E-01 2.75057783371651E-01 4.45823707039435E-01 3.07029403536163E-01 + 0.46740910323729 9.41943521433446E-02 -5.84154766021519E-01 -2.07597401072982E-01 -1.88593601250963E-01 -1.35079420662239E-01 + 0.20568775823550 -5.06845633944253E-01 7.91173419524735E-02 -5.43138122324918E-01 -5.23735220512148E-01 -9.22769665803288E-01 + 0.07533730695822 3.55002175530141E-01 -6.78271308886504E-01 -7.52701561765730E-01 6.44318293474100E-01 -2.62459108195690E-02 + +####################################################################################### +# Rn +####################################################################################### + +Rn TZV2P-MOLOPT-PBE0-GTH-q8 TZV2P-MOLOPT-HYB-GTH-q8 + 1 + 2 0 3 5 3 3 2 1 + 1.94680473836657 -3.51470729572815E-01 3.41916147676705E-01 8.30682705892118E-01 -3.07949649145486E-01 2.20431054165274E-01 -1.80772434778185E-02 -1.88427468191243E-01 6.88104401095788E-02 2.70754581550035E-02 + 1.47059662428402 6.95335830053440E-01 -2.14650643145304E-01 4.85967567490828E-01 7.10220061130612E-02 5.27069605360106E-01 4.33613766951164E-02 2.62362469873797E-01 8.25244662502193E-01 4.75268155793056E-03 + 0.38413051754849 -5.18308448381857E-01 -3.67640582468798E-01 -4.14280030863474E-02 -6.43697808158820E-01 -6.49462765780797E-02 -7.24335409971201E-01 -1.46737773851035E-01 -4.67982061005870E-01 1.91303310124862E-01 + 0.17491279814480 -3.48697531070589E-01 -3.41126711300677E-01 2.17083767480731E-01 -3.50692597173507E-01 -6.98709515314249E-01 4.24205590077756E-01 -9.31711221210688E-01 2.98652302926546E-01 9.77396226074668E-01 + 0.07201268134969 -5.23716894773667E-02 7.65174109804047E-01 -1.57987733496770E-01 -6.02321112279887E-01 4.25669796712309E-01 5.41461758102992E-01 7.77383407855533E-02 7.76914594851729E-02 -8.56970966484451E-02 + +Rn TZVP-MOLOPT-PBE0-GTH-q8 TZVP-MOLOPT-HYB-GTH-q8 + 1 + 2 0 2 5 3 3 1 + 1.94680473836657 -3.51470729572815E-01 3.41916147676705E-01 8.30682705892118E-01 -3.07949649145486E-01 2.20431054165274E-01 -1.80772434778185E-02 -1.88427468191243E-01 + 1.47059662428402 6.95335830053440E-01 -2.14650643145304E-01 4.85967567490828E-01 7.10220061130612E-02 5.27069605360106E-01 4.33613766951164E-02 2.62362469873797E-01 + 0.38413051754849 -5.18308448381857E-01 -3.67640582468798E-01 -4.14280030863474E-02 -6.43697808158820E-01 -6.49462765780797E-02 -7.24335409971201E-01 -1.46737773851035E-01 + 0.17491279814480 -3.48697531070589E-01 -3.41126711300677E-01 2.17083767480731E-01 -3.50692597173507E-01 -6.98709515314249E-01 4.24205590077756E-01 -9.31711221210688E-01 + 0.07201268134969 -5.23716894773667E-02 7.65174109804047E-01 -1.57987733496770E-01 -6.02321112279887E-01 4.25669796712309E-01 5.41461758102992E-01 7.77383407855533E-02 + +Rn DZVP-MOLOPT-PBE0-GTH-q8 DZVP-MOLOPT-HYB-GTH-q8 + 1 + 2 0 2 5 2 2 1 + 1.94680473836657 -3.51470729572815E-01 3.41916147676705E-01 -3.07949649145486E-01 2.20431054165274E-01 -1.88427468191243E-01 + 1.47059662428402 6.95335830053440E-01 -2.14650643145304E-01 7.10220061130612E-02 5.27069605360106E-01 2.62362469873797E-01 + 0.38413051754849 -5.18308448381857E-01 -3.67640582468798E-01 -6.43697808158820E-01 -6.49462765780797E-02 -1.46737773851035E-01 + 0.17491279814480 -3.48697531070589E-01 -3.41126711300677E-01 -3.50692597173507E-01 -6.98709515314249E-01 -9.31711221210688E-01 + 0.07201268134969 -5.23716894773667E-02 7.65174109804047E-01 -6.02321112279887E-01 4.25669796712309E-01 7.77383407855533E-02 + +############################################################################################################################# +# MOLOPT basis sets optimized for all-electron calcuations or with PBE small-core pseudopotentials +############################################################################################################################# +# +# SVP-MOLOPT-GGA-ae SVP-MOLOPT-GGA-qX +# TZVPP-MOLOPT-GGA-ae TZVPP-MOLOPT-GGA-qX +# QZVPP-MOLOPT-GGA-ae QZVPP-MOLOPT-GGA-qX +# +# Basis sets optimized for GAPW method using MOLOPT method +# Basis sets based on the def2-svp / def2-tzvpp / def2-qzvpp Ahlrichs sets +# +############################################################################################################################# +# Hydrogen +############################################################################################################################# +H SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae + 1 + 2 0 1 4 2 1 + 12.24885489931877 9.13601065893484E-02 -2.92233653979741E-02 -2.98536765580705E-02 + 1.44668572118719 5.46801357436806E-01 -1.89238960127749E-01 5.05674686289909E-01 + 0.37494771895490 8.27248429081306E-01 2.01024168753658E-02 8.56401740098416E-01 + 0.11192006491493 9.12230399173390E-02 9.81290224001214E-01 9.98895850325395E-02 + +H TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae + 1 + 1 0 2 5 3 2 1 + 34.17773832674855 -4.67038702307212E-01 3.25930727691839E-01 -1.51283436822271E-01 -1.00054440080746E-01 7.49322156514700E-02 1.29694886730211E-02 + 4.94770130521271 -8.38132979846024E-02 2.28656356488893E-01 -2.28133785557744E-02 1.35570007424312E-01 -4.78523016653350E-02 -4.42398660674758E-02 + 1.06512662518152 8.14717082181122E-01 2.11440298046549E-01 2.96545250287854E-01 9.76472815332876E-01 6.34720246090092E-02 9.35175251752971E-01 + 0.29382327136550 -1.33307568322592E-01 8.19165770735029E-01 3.66068869122815E-01 -2.64980945419224E-02 9.79893619096044E-01 2.87655408521357E-01 + 0.09137129667664 -3.05475612542697E-01 -3.54606643763996E-01 8.68704419864991E-01 1.31941555275947E-01 -1.66958430843673E-01 -2.01435451376045E-01 + +H QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae + 2 + 1 0 0 4 1 + 190.54117440353127 1.96600972886938E-02 + 28.48589623081718 5.38615245148400E-01 + 6.82683105625948 8.41690491707832E-01 + 1.91976916792120 -3.26222996883324E-02 + 1 0 3 4 3 3 2 1 + 3.13044722440195 -3.66327628299461E-01 2.56023465069061E-01 1.80301571342015E-01 9.57864765395543E-01 -2.86990854469402E-01 7.09708425215991E-03 9.99207337838246E-01 -1.14391682399844E-02 5.85140484472903E-01 + 0.96627664577475 8.95826280526715E-01 1.78507674168198E-01 3.15139388181339E-01 2.45050348375012E-01 8.29767518144689E-01 5.01170647875718E-01 1.62635846128724E-02 9.81329325317073E-01 6.84086073735301E-01 + 0.31928820204257 -2.30012077387642E-01 6.10224429055026E-01 6.40105374762635E-01 -1.47922353363481E-01 -4.66731275488582E-01 8.51205422301253E-01 -4.48915950780499E-03 1.60295348734119E-01 -4.27324109791794E-01 + 0.10666805621490 -1.01949929465328E-01 -7.28157360590113E-01 6.77084646545968E-01 2.37570063441528E-02 1.06226323308904E-01 -1.55650063115620E-01 3.60560573643188E-02 -1.05675455413839E-01 -8.38508338830758E-02 + +############################################################################################################################# +# Helium +############################################################################################################################# +He SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae + 1 + 1 0 1 4 2 1 + 38.83746214584831 4.55724632090114E-02 -7.24942436654710E-02 8.84215583460126E-02 + 4.18552075723528 3.33321910327787E-01 -2.26554118755619E-01 2.14030586453580E-02 + 0.87348767289087 7.43304561935166E-01 -5.28085815572035E-01 9.83425533542586E-01 + 0.21732138836872 5.78202371924285E-01 8.15195183561492E-01 1.56836721072478E-01 + +He TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae + 2 + 1 0 0 3 1 + 98.11980044931623 8.44705027163732E-02 + 14.43441695479381 7.64704921633783E-01 + 3.86855512271044 6.38820097523484E-01 + 1 0 2 3 2 2 1 + 2.52506662503184 3.67893210553189E-01 1.50049906575291E-02 9.75417463939155E-01 2.18159280492506E-01 8.36871688675488E-01 + 0.70028622055442 6.92951736279049E-01 -6.71161328149184E-01 -2.18168403295345E-01 9.75906081668916E-01 4.80409904798699E-01 + 0.19756714578667 6.20058446290926E-01 7.41159444284690E-01 -3.10373782086483E-02 -3.72130308031688E-03 -2.62396836994546E-01 + +He QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae + 2 + 1 0 0 5 1 + 1144.58126292726956 -8.26383444468031E-04 + 171.62671965972041 1.36297756207363E-02 + 39.02756875842514 4.01115713265853E-03 + 10.85798465426520 3.38663683583295E-01 + 4.20854088233295 9.40799854563755E-01 + 1 0 3 4 3 3 2 1 + 6.10809502989507 -4.15060201817296E-01 1.26020566583250E-01 3.27744634024281E-01 9.12629666116471E-01 3.67730295007464E-01 1.49024403935448E-01 9.70357751567565E-01 -2.40477760331974E-01 6.92169461786660E-01 + 1.07381881849339 2.85520578300237E-01 -5.69409198945817E-01 -6.13792836099708E-01 -2.11680108610135E-01 7.43654702991954E-01 -6.21601886540309E-01 2.20374208122070E-01 9.16978554946962E-01 7.08965301681044E-01 + 0.50449147437741 5.64069313715768E-01 7.48118446855827E-01 -2.35231978578687E-01 -3.43585919418881E-01 4.58037517214358E-01 7.37393855257670E-01 -9.70082805921679E-02 -3.17498447080591E-01 -1.31622459747744E-01 + 0.18582677784475 6.54239128727950E-01 -3.16560847907547E-01 6.78607195271995E-01 6.51716205109491E-02 -3.19301966288619E-01 -2.18295954862761E-01 -2.07469483023970E-02 -2.27049037547300E-02 -3.07435403333113E-02 + +############################################################################################################################# +# Lithium 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2.59288372327258E-02 -4.42024462429360E-01 -7.18044462077534E-01 -3.74865002924858E-01 2.53389890381130E-01 -9.20177529556531E-02 6.81129276844071E-01 -7.10805827419937E-02 9.04025714444818E-01 -2.06968782332668E-01 8.63102115404291E-01 -1.84132992596130E-02 + 0.28791481884035 2.49469146318682E-01 7.38720082698546E-01 3.39948440858127E-01 8.85889027718199E-02 -1.76590282959654E-01 9.35426785363596E-01 -2.50551707247244E-01 1.94334149774580E-01 6.78429243866650E-02 6.72836663546328E-01 1.71052020576329E-01 3.81493762645437E-01 7.05761415230934E-03 3.73716288834790E-01 -1.29572093900358E-02 1.21748583715806E-01 7.59490986636250E-01 + 0.16914304432947 -3.33603436740823E-01 -3.85783032519744E-01 9.13829779729306E-02 6.61945143448156E-01 -1.19061474055168E-01 -1.35180613635921E-01 1.27800841203150E-01 4.53162304349120E-01 -1.58883804119496E-01 -3.80850818037573E-01 -7.30146900964246E-01 4.07914146606671E-01 1.03939196916254E-01 1.60033654573965E-01 7.30791832820214E-01 1.04401849814142E-01 -6.45863586881648E-01 + 0.14388011973367 -1.91533663015460E-01 -2.75249564330057E-01 8.43355296651618E-01 -3.39302736714485E-01 -2.28695937133214E-01 2.60187951050603E-01 7.90515070068361E-01 -4.67633850832869E-01 1.61604327095948E-01 -5.61675662914193E-01 6.54879144139812E-01 4.48470536458151E-01 2.77320051713794E-01 -1.04358048662873E-01 -6.42994247337844E-01 2.93892435210336E-01 4.58620843835736E-02 + 0.04608888830304 -5.38353112175959E-01 2.25046955397243E-01 1.21428081273370E-01 -1.42383384849181E-01 7.74641758264467E-01 -1.07294714437367E-01 -2.61663153000835E-01 -1.48535553543464E-01 8.86084329302656E-01 -1.22087885990606E-01 1.70933550624339E-02 9.66410410839600E-02 -1.67251479010170E-01 9.41160361120289E-03 1.51476932289250E-02 -1.42410848277795E-01 2.56195567515353E-02 + +############################################################################################################################# +# Technetium +############################################################################################################################# +Tc SVP-MOLOPT-PBE-GTH-q15 SVP-MOLOPT-GGA-GTH-q15 + 1 + 1 0 3 7 5 3 2 1 + 6.89943975243346 -3.43284373237368E-01 -1.77678348386712E-01 2.90796065346780E-02 1.12907411563229E-01 -8.27518340934753E-02 9.24300231089296E-03 3.73474136528653E-02 6.46176795876045E-03 -2.49108255645097E-02 5.75399978335780E-02 -2.78306295428599E-02 + 4.62580817128235 7.36191528549963E-01 2.84081807145179E-01 -1.69962849874843E-01 -2.36517425352750E-01 2.25438414665232E-01 -1.64118660481297E-01 -3.01050022685307E-02 5.22967947680064E-02 -4.33467468590012E-03 -8.81146633114566E-02 5.76053000663089E-02 + 1.69432963641863 -3.24129348663547E-01 1.34951062256386E-02 -1.60137310369491E-01 8.25038297517556E-02 -8.92888174866711E-03 3.13685645428487E-01 -3.50190177341671E-03 -1.01942829557114E-01 4.58284653228377E-01 2.65381914062148E-02 5.50492823804825E-02 + 0.68039622890481 -1.79226146119272E-01 8.71645206350910E-01 3.76629266084707E-01 7.40198094490575E-02 -2.38980516911141E-01 7.17343691115502E-01 3.78255951111941E-01 -4.77236446742578E-01 7.37780296521580E-01 -3.33621404296371E-01 6.04673745017330E-01 + 0.30236922209782 1.18212577593132E-01 -3.03175372190929E-01 6.31318624296891E-01 -5.56138216473611E-01 -3.81339402924934E-01 3.82323400194598E-01 -7.53866958068936E-01 4.26566368273590E-02 4.58352553642164E-01 1.56155013899191E-01 7.64427488075700E-01 + 0.15740470058317 3.27090478507345E-01 -1.83160388193699E-01 5.34303114473074E-01 7.28902603678886E-01 1.45964171979221E-01 1.13731583515012E-01 5.24696853988334E-01 5.43028926197571E-01 1.80168533311619E-01 7.64429942535634E-01 -2.03366952043906E-01 + 0.05720695158981 -2.86415138624162E-01 4.81395223362615E-02 3.44572808536286E-01 -2.80065864274296E-01 8.47592451022465E-01 4.48210800219958E-01 -1.04818188358979E-01 6.79982588645871E-01 4.96820714039270E-02 5.17860900570931E-01 3.92278262242045E-02 + +Tc TZVPP-MOLOPT-PBE-GTH-q15 TZVPP-MOLOPT-GGA-GTH-q15 + 1 + 1 0 4 7 6 4 3 2 1 + 14.25768030248140 -4.44166117845088E-01 -3.25385292199004E-01 3.19271600829399E-01 -1.87985633827943E-01 -2.55513408071171E-01 -1.96415401274712E-01 7.52039888323131E-02 -2.44972589624591E-01 -5.10738998388902E-02 3.05530789384252E-01 1.23337806279211E-01 5.59466617341508E-02 -1.52583649113641E-01 1.91589875182700E-04 1.90065823785116E-01 -4.20683987346096E-02 + 12.72957466057316 8.42076747721506E-01 -1.64873673212858E-01 4.52807878769035E-01 -1.05278480870414E-01 -1.44220720762320E-02 -4.01388532727703E-02 -6.32373497014611E-02 2.94530644522928E-01 1.02216706223826E-01 -4.06302240572412E-01 -1.43846572445402E-01 -5.71837135902239E-02 1.78662505369754E-01 7.44508537830458E-02 -1.86830768253694E-01 3.30093959898487E-02 + 4.18070191209785 8.57368024766203E-02 8.42548291578799E-01 -8.17495436425600E-02 9.52082692203074E-03 -8.45831249623150E-02 1.15552742092264E-01 -1.22221898234891E-01 -1.92931957539554E-01 -1.16545189788096E-01 5.76099382365109E-02 6.19921426617335E-04 1.44538982304548E-02 -5.98965853675183E-02 -3.34874285742800E-01 -3.46596204372422E-02 4.71004052116905E-02 + 1.78279136787405 -2.84491112545455E-01 2.38583023723905E-01 7.10112350868031E-01 -2.05628119426160E-01 4.39096800896407E-01 2.73029191686726E-01 5.48950916152754E-01 -6.62451426221918E-01 -3.17955716838076E-01 -2.21454211303303E-01 3.82151442926794E-01 -1.06826914563867E-01 -2.88692408429418E-02 5.52299330484075E-01 1.40074564650188E-01 -2.76255512843774E-01 + 0.69592061847438 -1.86398592652914E-02 -6.81590008574745E-02 3.09647926578921E-02 6.79648192364258E-01 6.10516168282055E-01 -2.87614885485265E-01 7.84184177732258E-01 5.04115204565509E-01 5.39304137282967E-02 3.03652518574342E-01 8.51167975270784E-01 1.82090344326678E-01 -2.29762769477953E-01 3.72100642698035E-01 7.63650601238270E-01 8.93199494007652E-01 + 0.23437535573234 6.78664266189393E-02 -8.07092091663469E-02 -3.93515918625141E-01 -6.53898295769646E-01 5.93315325908767E-01 -1.21955025455687E-01 8.62420725538773E-02 -3.46962881635470E-01 9.05879747583858E-01 1.58950667117993E-01 2.95943468177309E-01 -1.86982054472801E-01 9.11221631041558E-01 -6.36423785031810E-01 5.69779531685396E-01 3.15564283871453E-01 + 0.06382460967891 1.95939295057353E-02 -2.98281703777030E-01 -1.62094214861902E-01 1.47307931563293E-01 9.89521543727293E-02 8.79952917090053E-01 -2.27327027054311E-01 -5.15763193638259E-02 -2.20766790944066E-01 7.56133841818163E-01 7.73717068504635E-02 -9.55960201524973E-01 -2.39292946148473E-01 1.83813964401191E-01 1.83335270099733E-02 -1.45667153832912E-01 + +Tc QZVPP-MOLOPT-PBE-GTH-q15 QZVPP-MOLOPT-GGA-GTH-q15 + 2 + 1 0 2 6 2 1 1 + 18.57461246233540 -4.61931266182360E-01 -5.74375582295244E-02 -4.20432687087244E-02 -2.79689155538753E-02 + 13.37188528913954 7.64322163142737E-01 2.61727331715000E-01 1.84200283257500E-01 1.18126952998956E-01 + 10.15127712989213 1.45145304438490E-01 -4.35931298551336E-01 -1.42234320766150E-01 -1.29274258440612E-01 + 4.90273642442961 -1.70876744034015E-01 8.25069548896859E-01 -3.65412324095161E-01 2.25903019599394E-02 + 1.54774051891042 3.29712989614667E-01 -1.72712510385747E-01 7.34588158834506E-01 3.00277262660086E-01 + 0.82283984621925 -2.08457332994353E-01 -1.66115206771413E-01 5.20505607558495E-01 9.36949930694953E-01 + 1 0 4 6 5 4 3 4 2 + 1.84091018618944 -3.59714713569316E-01 -5.39283687068663E-01 1.09612036972765E-02 6.88893416378029E-03 -4.22744401399648E-01 -4.69401541781413E-02 1.91667954402429E-02 4.45036928835966E-04 1.70642478829146E-01 1.46067399204862E-01 1.34929212428587E-02 1.54448197951352E-01 9.61590733989032E-01 -7.13527451440964E-03 1.32904365967079E-01 -6.33871620423738E-02 2.83222727188911E-01 -5.92463185802028E-02 + 0.70773398444832 8.47736394499112E-01 -6.35424220558911E-04 3.12407717953713E-01 -2.79703764367952E-02 -3.54589293358648E-01 1.67928746737418E-01 4.53451405207335E-02 4.97081261291033E-02 9.29405695541266E-02 -4.71241803751647E-01 -5.24974948584306E-02 -1.31605553501069E-01 4.79758702168001E-02 9.27374142258270E-01 -5.97934001103657E-02 -1.20559009933512E-01 5.11477263402677E-01 -6.57473284846608E-02 + 0.40390209376543 -1.52137473015010E-01 6.79803539736410E-01 1.93385944734974E-01 1.49434653278409E-01 2.23110380153086E-01 7.86807598059839E-01 4.65088869380538E-01 -1.96991304271636E-03 3.56645966274178E-01 8.58968993215089E-01 -6.48098435956265E-02 -1.66214960921222E-01 -2.59216798753867E-01 1.03414058959853E-01 2.52370430332287E-01 -1.73508393428019E-01 2.19208982085348E-01 9.28761663099608E-01 + 0.27629033527208 -2.11880343407555E-01 4.09694504102353E-03 6.29358881614001E-01 -7.40928359216950E-01 4.65952245034938E-02 -3.30110384636842E-01 6.37640977513548E-01 -6.88714459918813E-01 -7.17817461840003E-02 6.34488598626630E-03 7.27631725818547E-01 5.15846148022869E-01 -4.44288842580627E-02 -5.05042594187159E-02 9.03887593861616E-01 1.80147964437441E-01 4.40866558858686E-01 -3.57268995721177E-01 + 0.23435256565528 -1.53215360355216E-01 -1.68385016154449E-01 6.84141054638951E-01 6.53310355042570E-01 3.08537119133176E-02 -3.55511689953572E-01 5.94660922163078E-01 7.20416186157758E-01 7.76152618765936E-03 -2.05462040190634E-02 -6.76352009459642E-01 6.41645547950210E-01 1.50746188949081E-02 2.28011119449730E-01 -3.92729646407410E-02 9.21877437345395E-01 5.58788888419855E-01 -1.58409950953974E-02 + 0.05860669499368 2.45833872801768E-01 -4.67621160594270E-01 2.72316295233894E-02 -3.24072758784608E-02 8.01655971039481E-01 -3.39365487110153E-01 -1.45124660929025E-01 -6.47914732207739E-02 9.10952243158976E-01 -1.35297235388262E-01 -7.72118460163954E-02 -5.03380632890119E-01 6.03908729522020E-02 -2.73298499310988E-01 -3.10668950195240E-01 2.62737762121523E-01 -3.21737429369810E-01 -4.09495208646393E-02 + +############################################################################################################################# +# Ruthenium +############################################################################################################################# +Ru SVP-MOLOPT-PBE-GTH-q16 SVP-MOLOPT-GGA-GTH-q16 + 1 + 1 0 3 7 5 3 2 1 + 6.89419602798062 -6.99015950167619E-03 4.19628361057900E-01 1.27790177203901E-01 2.01369663234083E-01 -2.37234442493695E-03 5.33295156066425E-02 -6.00024971497388E-02 1.64216881985810E-02 -7.06625688609902E-02 2.02398238482623E-02 1.24883323118023E-01 + 5.60427884918484 -4.38970999588876E-02 -7.91321259185381E-01 9.16701337225985E-02 -3.73976416936528E-01 -6.67913888222008E-02 -2.09728295062064E-01 2.78212098555012E-02 5.63460488836584E-02 5.65882035698521E-02 -1.81896226230567E-02 -1.55690129281474E-01 + 1.66293983873858 6.09789860428122E-01 -2.11295875677280E-01 3.36478937973787E-01 5.29053852357119E-01 -3.36189449842650E-01 3.97990523804049E-01 6.39742873595817E-02 -1.69173432179584E-01 5.33315456583728E-01 -1.17607610968202E-01 2.17644812065498E-01 + 0.67947580675170 1.88805414715799E-01 3.47405781247440E-01 5.51630289478474E-01 -6.61905208506451E-01 -2.97712940325129E-01 6.09426487868617E-01 -4.98947788669899E-01 -4.76971867284562E-01 6.43960603217828E-01 -3.10227202501131E-01 4.26368529952315E-01 + 0.39758714988861 -6.62645527661587E-01 2.35640150297031E-02 3.31043111320581E-01 1.95450377131356E-01 -4.90855677238775E-02 4.27330489586984E-01 7.68009875980644E-01 -3.57236868326380E-02 4.34596533583070E-01 -5.08000189386768E-02 8.32657060520214E-01 + 0.16703996724936 -1.88167157961994E-01 -1.73289278857864E-01 6.59557235095581E-01 2.19869208441208E-01 3.09914558078859E-01 1.88543046021329E-01 -3.84417136727479E-01 6.28611948124508E-01 3.18061634450430E-01 8.30559913980268E-01 1.89066830588929E-01 + 0.06005001241647 3.40627434469084E-01 4.24445810834830E-02 1.14660007429206E-01 -1.22605447762649E-01 8.33918770067327E-01 4.53004499236122E-01 7.04866706737225E-02 5.86518947238503E-01 5.15421336308820E-02 4.43595093745430E-01 4.40602409830806E-02 + +Ru TZVPP-MOLOPT-PBE-GTH-q16 TZVPP-MOLOPT-GGA-GTH-q16 + 1 + 1 0 4 7 6 4 3 2 1 + 15.87271414114642 -3.62602319458183E-01 -2.15682713112754E-01 3.68182084025705E-01 1.67310569742079E-02 3.12664504327337E-01 -9.01364841559464E-03 -9.05853555499397E-02 2.08991747833103E-01 3.62165338710889E-02 2.79412598919746E-01 7.55831467303268E-02 -6.23658691872666E-02 -1.50830426608892E-01 -2.57556310764114E-01 -6.79946975599517E-02 -1.43883039370289E-01 + 13.58579312519948 5.55728882335955E-01 6.65136888550172E-02 -9.42223436287002E-02 6.75470449374900E-04 -3.84561841752570E-01 -5.50012157013124E-01 -5.00432131496771E-02 -2.07507982692484E-01 -1.70531464269533E-01 -7.27112752157586E-02 -9.49248199926033E-02 7.39524209844696E-02 1.86979701485422E-01 3.24615547295762E-01 8.86577452609178E-02 1.72136254666557E-01 + 4.81585781492207 -9.43410739410310E-02 7.83268966684993E-01 -2.71540329919622E-01 -3.51622940330484E-01 2.63757261008724E-02 2.92691421305368E-01 2.70840963160471E-01 -1.46079888359263E-01 3.52085000858178E-01 -6.39554787128198E-01 -2.04776894266651E-05 -2.78669304774161E-02 -8.21943075509735E-02 -2.27866961186633E-01 -6.85369484517614E-02 -8.38033442087669E-02 + 1.88694849802870 -7.90020095637947E-02 5.69691479027096E-01 5.72776380766205E-01 3.29348429559804E-01 1.44278090175586E-01 -4.02741122227178E-01 5.12541520098713E-01 3.35045213317478E-02 1.04346295365304E-01 -3.50501855502900E-01 3.82583898263875E-01 1.50614964609361E-02 1.53097660718711E-02 4.03258616744709E-01 1.51278046970282E-01 -4.77837438714661E-02 + 0.72790088397847 -4.45861046883926E-01 8.00733843200305E-02 -3.51356241298033E-01 6.87374796394769E-01 -4.22548730726300E-01 3.53823118812276E-02 6.85268178350600E-01 3.95152687229664E-01 -4.82731517985955E-01 1.87589579499442E-01 8.33719615311469E-01 1.00171421590837E-01 -3.68852417593067E-01 4.56768905310338E-01 6.56923402695430E-01 8.90162060688756E-01 + 0.25636914578586 4.51781451756988E-01 5.75745101225034E-02 -3.00171469338304E-01 5.01861627720638E-01 6.46013103333699E-01 1.51677033296617E-01 1.67645952237235E-01 3.78469899212630E-01 7.65984117530975E-01 3.54953015049716E-01 3.73281937188115E-01 -3.03835955603837E-02 8.93165789016427E-01 -5.71668964367261E-01 7.26376595336588E-01 3.16336897382134E-01 + 0.07396434691890 3.76357354430108E-01 3.56604811949126E-02 4.90105142314704E-01 2.07993584407970E-01 -3.70082277138889E-01 6.52134089906151E-01 3.94383939157360E-01 -7.69035687656297E-01 1.22449983323620E-01 4.72840671201388E-01 6.69195432110720E-02 -9.89282895191497E-01 -3.87459401338574E-02 2.79831005396158E-01 -2.76197257235187E-02 -2.18867464911952E-01 + +Ru QZVPP-MOLOPT-PBE-GTH-q16 QZVPP-MOLOPT-GGA-GTH-q16 + 2 + 1 0 2 6 2 1 1 + 18.43915085324254 4.30352139651714E-01 -3.88622221976791E-02 -4.45846635949283E-03 3.19823799624417E-02 + 13.67280432857247 -8.54212172098960E-01 1.97488614158542E-01 3.23348838290023E-02 -6.93104926382296E-02 + 11.40396823305853 -2.02062671573476E-01 -2.54976249351651E-01 4.98465012291899E-02 3.92787676105396E-02 + 6.06888874437177 1.77096439798002E-01 8.81321859645848E-01 -4.12956253631345E-01 -7.82284939740615E-02 + 1.58562502112436 -6.16853179147950E-02 3.42975746215375E-01 5.77219291170440E-01 4.03891554151133E-01 + 0.95926578391045 9.55041897320839E-02 -1.07006751447047E-02 7.01950800389994E-01 9.07404141831584E-01 + 1 0 4 6 5 4 3 4 2 + 2.38972379736576 -1.14789920877865E-01 -2.56221394702818E-01 -7.10508205494911E-02 -2.92588902926949E-01 -3.25492243096149E-01 9.66474443289431E-02 1.72075989570991E-02 3.29472562025296E-02 -1.31161505389367E-02 2.92603142995755E-01 7.63940882298471E-02 -4.50932720301483E-02 9.93871461872861E-01 -3.12349372442122E-02 -9.26518328696095E-02 -5.14259953429009E-02 6.86828317568179E-01 1.64337219830066E-01 + 1.30401895536901 9.04637095686089E-01 -3.81948478219095E-01 1.04469579839098E-01 -1.51836403638147E-01 3.54170200482778E-02 7.85033527228327E-02 -7.92739437272897E-04 -8.93031801862918E-02 8.40627843601174E-02 -2.46932507200023E-02 6.71832745398974E-03 -1.06783935736909E-01 5.11081756239971E-02 7.28667209170053E-01 2.04722531986508E-01 1.28690096207529E-01 6.09523613498099E-01 1.83152224948143E-01 + 0.49320215150643 3.82069634530680E-01 7.27760870449351E-01 -4.78738553116191E-01 8.89053910701437E-02 6.85414646870261E-02 8.66047078016672E-01 -4.18373808049878E-01 -2.31516980123555E-01 -9.82215415488774E-02 8.98539822032465E-01 -9.78561642635698E-02 -2.13559753852444E-01 6.03731282675552E-02 1.93734771483821E-01 6.65478228312210E-01 -1.13847522612597E-01 -5.66107468143849E-02 7.97590839409577E-01 + 0.35886358176259 1.14942983659040E-01 2.97494245376335E-01 7.92369805493954E-01 4.24118529117833E-01 -5.53906937940000E-02 4.64077647803208E-01 8.02263916684147E-01 3.52353778329003E-01 -1.07870683339290E-01 1.68768322283315E-01 8.04398379186715E-01 -1.21478213017538E-01 3.39449201220728E-02 9.06750137842973E-02 -1.73815285011651E-01 9.33445022612170E-01 3.80766984278964E-01 -5.17036719189123E-01 + 0.18543034533709 4.09383506157246E-02 -3.54686296749016E-01 -3.53883949560376E-01 8.25900718378858E-01 -2.48610154628915E-01 3.65901675487138E-02 -4.24453672773276E-01 8.99823467608989E-01 -3.89959582066936E-02 2.29906223044046E-01 9.05733764940954E-02 9.62332090184834E-01 -4.98105508930499E-03 5.95454405842659E-01 -1.51026600820138E-01 -1.45236598234852E-01 6.30807853069930E-02 1.37347755231452E-01 + 0.07372191419049 -8.71203506622037E-02 -2.11009187458501E-01 -4.19943702503674E-02 1.46440255712410E-01 9.07318777525353E-01 1.33236820072161E-01 2.96363711687191E-02 5.91933296007266E-02 9.84864038624562E-01 1.58304182822336E-01 -5.73831586362773E-01 1.07708580525392E-02 -6.91772255181015E-02 2.60283322038834E-01 -6.73514857257366E-01 -2.74626451802802E-01 -6.76784184800431E-02 -1.30789979386894E-01 + +############################################################################################################################# +# Rhodium +############################################################################################################################# +Rh SVP-MOLOPT-PBE-GTH-q17 SVP-MOLOPT-GGA-GTH-q17 + 1 + 1 0 3 7 5 3 2 1 + 6.77354404446428 4.27651298004027E-01 -1.28401380742781E-01 2.43332140499226E-01 -2.31536907005920E-01 6.40718063105935E-02 -1.21925126434103E-01 1.90128542152080E-01 -1.92266127589490E-02 -1.08840878932216E-01 -2.88742406923557E-02 8.90255385207754E-03 + 5.60073099164407 -6.56036777830495E-01 8.96681364677024E-02 -3.63793729453125E-01 3.33852358245211E-01 -6.94118779926543E-02 -2.80531551454785E-02 -2.34555872407324E-01 3.64444728557321E-02 1.34108812404579E-01 3.61216980874193E-02 -2.29569755555459E-03 + 1.71890601932780 1.09398608057614E-01 2.71125893753551E-01 -1.86186589609053E-01 -1.33014339663949E-01 -5.42946823680522E-02 3.82082502414669E-01 1.80491601112455E-01 -1.39546574858062E-02 4.77331309693825E-01 -1.12305356878394E-01 8.36163719060696E-02 + 0.67842383783570 4.18699166241179E-01 7.04376218658683E-01 -2.08859928303326E-01 2.53357319714303E-01 -3.70966848689366E-01 7.31779769816471E-01 5.11072307490167E-01 -5.38189677808634E-02 7.61575107525053E-01 -2.98299471592461E-01 6.49628172574327E-01 + 0.30719211207532 -4.28395970649599E-01 5.61767960586972E-01 4.29873126428766E-01 -5.49924489811817E-01 4.82736370908854E-02 5.47335898149386E-01 -7.60324549472707E-01 1.81554363804894E-01 3.67144696637877E-01 3.47767335267511E-01 7.42170775681927E-01 + 0.10965617768026 4.07952728947629E-02 2.51963724506106E-01 4.56211519111678E-01 6.08354883326149E-01 5.81783442108646E-01 -4.67187812514469E-02 1.87198949067079E-01 8.46972097809870E-01 1.65897001042841E-01 8.72523650641143E-01 -6.94883751404663E-02 + 0.04128782967143 1.19439123547855E-01 1.63550123941118E-01 -5.80720088350407E-01 -2.83792017184474E-01 7.13939886769115E-01 -3.31569591744195E-02 4.38827022892795E-02 4.94860791047835E-01 3.10204264155628E-03 1.18434761825169E-01 1.23535094198677E-01 + +Rh TZVPP-MOLOPT-PBE-GTH-q17 TZVPP-MOLOPT-GGA-GTH-q17 + 1 + 1 0 4 7 6 4 3 2 1 + 16.94311060019446 2.34399514748973E-01 -2.44541433968350E-01 1.07256535397831E-01 -1.86456297949368E-01 -2.11336625391619E-01 -1.91597559129400E-01 1.29946776857764E-01 -2.46792748013485E-01 2.05989260396980E-01 1.33951258025546E-01 7.71758884652049E-02 7.78710915044073E-03 -1.65382249815990E-02 -4.03919537441640E-02 5.25486141901750E-02 -2.17430845717272E-01 + 13.91507658983832 9.51733043577887E-01 5.39223288505801E-02 9.21998744636886E-02 2.00743126431416E-02 2.12690798460854E-01 2.43116092962902E-02 1.18188731774698E-01 -2.69556082193563E-01 -3.83650108356679E-02 -1.45107051504916E-01 -1.06598753693177E-01 -1.32343979452371E-02 3.35864033188682E-02 9.88291066816215E-02 -5.26801139337915E-02 2.93369895397129E-01 + 4.25529086158834 -3.51633274485534E-02 9.29151473720048E-01 1.20927013924127E-02 7.09878147983447E-03 1.96545212437473E-01 -6.53290309649740E-02 -4.32223036188100E-01 5.06158438658840E-01 -2.48805180394928E-01 -6.25420912191121E-02 9.22085033176395E-02 3.78001128423111E-03 -6.99349852250739E-02 -4.37680286011220E-01 -2.77545389438502E-02 -3.33981863744536E-01 + 1.93698948832434 -1.41504394430299E-01 -1.67393915412988E-02 8.96157066288509E-01 -3.59742293983316E-01 1.81856776003569E-01 -2.65799157692667E-02 5.08309141904611E-01 -2.08527656983719E-01 2.27648218211614E-01 1.83307337109731E-01 1.39532467497625E-01 3.44282519229768E-01 1.03877842466497E-01 8.55715317854875E-01 1.47168699406917E-01 2.79173593160527E-01 + 0.70929872201438 -8.66762185426012E-02 -1.82997665414173E-01 2.40761562499970E-01 7.98327559455239E-01 4.58496978155420E-01 2.44324689136181E-02 5.42255734804991E-01 7.09048360912325E-01 5.37720512190531E-02 3.30080903408764E-01 4.93235842954253E-01 7.81185871570569E-01 -9.24749557107932E-02 5.84893606891473E-02 6.50224237072265E-01 8.18424985471219E-01 + 0.23209987554931 -1.02206709829837E-01 -2.00405956752171E-01 -3.44647455256196E-01 -4.29491060158989E-01 7.90906993831466E-01 -1.12735223270689E-01 -3.94176083208839E-01 1.36736228829573E-01 8.78047399113045E-01 1.42439642407245E-01 -1.04284360958947E-01 1.27582050990958E-01 9.72034828285360E-01 -2.31123147166689E-01 7.40623979703945E-01 7.36968739121555E-02 + 0.06274612431649 6.49227325309656E-03 -6.20549191702109E-03 -1.87069119370298E-03 -1.16519085156871E-01 5.14217428573191E-02 9.71812106673327E-01 -2.73009625485151E-01 -2.12852848091699E-01 -2.61744441998146E-01 8.91204497598813E-01 8.36989871901210E-01 -5.04669123716790E-01 1.71795248709540E-01 -8.91607834243831E-02 -2.68154887478712E-02 -4.38801243039224E-02 + +Rh QZVPP-MOLOPT-PBE-GTH-q17 QZVPP-MOLOPT-GGA-GTH-q17 + 2 + 1 0 2 6 2 1 1 + 26.29562895397173 -2.57080215090667E-02 2.02115178607921E-01 1.35563071765519E-02 5.16668226379345E-04 + 14.80371886627388 3.33193669479933E-01 -9.72504380712789E-02 -1.23631017572088E-01 2.99321377265453E-02 + 11.84367155903612 -6.07502840731402E-01 3.72406956330118E-01 2.57991381559343E-01 -4.62664056975157E-02 + 6.64738868170641 5.85787064611723E-01 7.70818720464047E-01 -4.86313903170137E-01 -3.88658398937871E-03 + 1.86772638208693 -3.91205649058526E-01 4.63850515071591E-01 4.72568520594256E-01 3.67657684395940E-01 + 0.90070508611607 1.51898090278128E-01 -4.10617291179944E-02 6.76867657668550E-01 9.28318879188830E-01 + 1 0 4 6 5 4 3 4 2 + 2.89550548004982 1.99319146036885E-01 -3.08054564996513E-01 3.34689238765581E-02 8.65047385612791E-02 -1.46788501699823E-01 1.25278432874886E-01 3.03120314645035E-02 -3.24498763851289E-02 1.77301648228684E-02 1.97584775132277E-01 -9.42526872632480E-03 -2.04404323087665E-02 9.81885478767592E-01 -2.05700061247311E-03 1.62118805542620E-02 5.25267608034198E-02 8.35627218951717E-02 -1.05803494508491E-01 + 0.91233724047316 8.77331277884174E-01 3.12043488749764E-01 -9.05029822188623E-02 3.33455822699092E-01 4.53986701920060E-02 3.09956719560630E-01 3.87697682552146E-02 7.18319752960105E-02 4.46585771172015E-04 4.83808253449665E-02 1.79134899810603E-01 -7.59153870824851E-02 -1.20295621405020E-02 9.48674613920858E-01 1.67495511810288E-02 1.58255513206618E-01 3.60617716378827E-01 2.83374968546776E-01 + 0.40542527933180 -9.97168853443996E-02 7.55522987870981E-01 -2.22711657972128E-01 -4.21520795635387E-01 2.44291220320152E-01 9.10117482215085E-01 9.61495577862994E-02 2.13467652827482E-01 -2.36584925176999E-02 7.80991535741172E-01 -5.61431818911008E-01 -2.04117038764209E-01 -1.36059308309908E-02 1.94286812204372E-01 5.00589421465412E-01 -7.48246331195554E-01 7.17132709201181E-01 4.18146091444337E-01 + 0.30243859714499 -1.80449152108674E-01 3.20529664805604E-01 8.06637351150550E-01 4.02561778610764E-01 1.98763906599362E-01 8.02794886585361E-02 7.05017206628849E-01 -7.00231879282550E-01 -5.73512056135824E-02 5.82759956273460E-01 7.06695263285547E-01 2.77076788963851E-01 -5.24051934640870E-03 -6.56703532270940E-02 8.27739586394909E-01 5.12399351332876E-01 3.81489955043157E-01 -8.41375827636127E-01 + 0.15338093086171 -3.64473986880756E-01 9.77945542846917E-02 -5.38903758578332E-01 7.26721269461619E-01 1.75143918693756E-01 -2.25006762793823E-01 6.99236413396356E-01 6.65652881429873E-01 1.28925926004801E-01 -4.28873003441385E-02 -3.89676190663002E-01 8.06843507874050E-01 -1.61698459162392E-01 4.45417938981406E-02 -1.08408299963031E-01 3.83714828661505E-01 4.47587323117878E-01 -1.60052747626978E-01 + 0.04950317775074 1.23349365774489E-01 -3.53005977348906E-01 -2.73522692200851E-03 -1.16036952197383E-01 9.20071417535598E-01 5.33429959776183E-02 -4.85028338686017E-02 -1.21656445470533E-01 9.89552758758605E-01 8.49899188660631E-02 3.67482785134403E-02 4.73695349392683E-01 -9.69392599917821E-02 -2.36576232021347E-01 2.27951039030231E-01 -5.03328402787211E-02 -5.31395702119080E-02 1.13105529222504E-02 + +############################################################################################################################# +# Palladium +############################################################################################################################# +Pd SVP-MOLOPT-PBE-GTH-q18 SVP-MOLOPT-GGA-GTH-q18 + 1 + 1 0 3 7 5 3 2 1 + 7.98624041876317 5.79674287429881E-01 -1.42007847063811E-01 3.25740413181215E-01 1.89831160809856E-01 4.84386557683830E-01 1.87618964646627E-01 -3.82659298444223E-02 2.07779337890858E-02 -7.84619327813297E-02 -2.07376961380267E-03 -1.67144817316064E-01 + 6.71683847293631 -6.89392714824403E-01 -9.40655329716345E-02 -2.16327278668795E-01 1.11295559789155E-01 2.16239585834244E-01 -2.57064481828755E-01 -1.02495161106089E-01 1.10076824067825E-01 8.87039804031719E-02 -2.83495455521843E-02 1.94131613001874E-01 + 2.00330146609745 -6.48339658822495E-02 4.65464627204804E-01 -2.43329482134536E-02 4.31010432952747E-02 3.56195872977396E-01 2.10849131677988E-01 2.86567693940922E-01 -1.83993821492332E-01 4.47452963912979E-01 -1.82557795240212E-02 -1.22214499206526E-02 + 0.77850917125426 3.38144009976107E-01 5.97200256358654E-01 -5.60386197918545E-01 -1.82812922783977E-01 -1.46946988325801E-01 7.18257791810593E-01 5.03842218293712E-01 -7.59796529787257E-02 7.84235494986664E-01 -2.48186396960933E-01 5.81495764309904E-01 + 0.35279451638514 -2.58113496006615E-01 6.21503946414496E-01 6.02125603965338E-01 5.19240705972620E-02 9.31136187581222E-02 -4.73754262560265E-01 4.61798303926631E-01 -7.17440498979360E-01 3.62319240295556E-01 6.12774240785939E-02 7.62414682167943E-01 + 0.12504279778917 5.86757296127663E-02 9.63589323181742E-02 1.58100085930808E-01 6.37307981047382E-01 -6.57527851216352E-01 -3.09545904727469E-01 6.28525774393000E-01 6.04769702646790E-01 1.98512552083118E-01 9.31124020406024E-01 -5.31548749555594E-02 + 0.03961759846695 1.02553673073815E-02 4.61278902511630E-02 -3.80683632976218E-01 7.12349347071196E-01 3.59344077209943E-01 -1.34549604360190E-01 2.09165278742433E-01 2.59533183699577E-01 -7.30734086127582E-03 2.57905753222583E-01 1.09486304222770E-01 + +Pd TZVPP-MOLOPT-PBE-GTH-q18 TZVPP-MOLOPT-GGA-GTH-q18 + 1 + 1 0 4 7 6 4 3 2 1 + 18.11724064638070 -1.61199255871257E-01 -2.31263658569866E-01 2.50196435267826E-01 -3.47342817604527E-01 6.52319490825550E-02 6.88761823753101E-03 9.52804951070805E-02 -1.20039072018483E-01 2.17221361467206E-01 -1.06245005384901E-01 1.62850937548978E-01 -8.10003320325729E-02 -2.07958228524087E-02 1.41328173818646E-01 2.00969753990312E-01 -1.80589478401212E-01 + 14.36785725686189 7.78858363774145E-01 -2.66892805124417E-01 -2.43297517387440E-01 5.30308165038157E-02 -2.14530763606253E-01 -4.23295875254695E-01 -1.54277941715470E-01 2.86267196043455E-01 -2.97543652213335E-01 1.65036897239851E-01 -1.22283176382259E-01 8.14942673042471E-03 2.97799385646244E-02 -8.43432989280812E-02 -2.46664574879242E-01 2.40428877272836E-01 + 4.94948429382100 -3.65531701076127E-02 7.78125598357542E-01 -2.97174997048795E-02 2.95006267565915E-01 1.31544445199792E-01 -4.26949540271136E-01 3.29457332186653E-02 -8.26468649513925E-01 5.23277663754498E-02 -1.68603884374501E-01 -9.95203351286253E-02 1.68113253427660E-01 -3.65850609835476E-02 -4.05380371825874E-01 1.78170456706450E-01 -2.19638686246944E-01 + 2.19329302026814 4.18121704563346E-01 2.70952904810881E-01 7.54694808310550E-01 -3.63583869730676E-01 4.30556215625177E-02 4.58375960142896E-04 4.66118236955040E-01 -2.23993443602475E-01 1.24230427023340E-01 -4.37622521402991E-02 3.71148137760801E-01 9.65246583241100E-03 2.52605386960431E-01 8.31846975539802E-01 -2.17088360478926E-01 2.44451055532275E-01 + 0.79184587885995 2.07189831582326E-01 -7.72717610074071E-02 3.41071186921424E-01 7.43434440361158E-01 -9.29784060564107E-02 4.72802386414801E-01 8.53956435511673E-01 2.69835596176351E-01 -6.06670093812872E-02 -4.71605637396510E-02 7.06636230953891E-01 4.76238242275289E-01 3.21933184625654E-01 1.05689823531488E-01 5.17357518101573E-01 1.01904329351254E-01 + 0.25527969586291 3.84692667666476E-01 2.47899431513649E-01 -4.01308271514107E-01 -2.19105440219026E-01 5.14934549222010E-01 5.48575945640339E-01 -7.88119651708959E-02 2.11969254282826E-01 9.17659513148271E-01 1.10088126840697E-01 -4.88328835186699E-01 1.66574833457809E-01 8.42598915581883E-01 2.05507005706247E-01 7.42975731060000E-01 8.87278969706253E-01 + 0.07322249549232 1.77898888776438E-02 3.59117493529607E-01 -1.74306612035072E-01 -2.37942871881678E-01 -8.10407948319294E-01 3.37652747547533E-01 1.15392340243606E-01 -2.29512545467625E-01 -1.82151837445530E-02 9.57490941157204E-01 -2.70317120202071E-01 8.42892198583512E-01 -3.46292987077992E-01 2.51408930712792E-01 -1.49645949474968E-02 6.27332590693044E-02 + +Pd QZVPP-MOLOPT-PBE-GTH-q18 QZVPP-MOLOPT-GGA-GTH-q18 + 2 + 1 0 2 6 2 1 1 + 28.88270440669856 2.88322540902022E-02 -1.06591507187938E-01 -2.30092113447332E-03 1.82921429255180E-03 + 15.37463886735783 4.29015654517877E-01 -1.96742251158529E-01 3.32025689744369E-02 2.71011362669638E-02 + 12.63351243510058 -8.11459588210321E-01 3.25272032097834E-01 3.56976713604278E-02 -4.11256005269908E-02 + 7.23482334726954 3.42633478820292E-01 8.26988954795617E-01 -2.99408418305237E-01 -2.06319338235515E-02 + 2.01341865686049 -1.70544009748507E-01 -4.00267943836016E-01 6.61557602591638E-01 5.13906560485110E-01 + 0.91625744382443 1.00819868749259E-01 -1.91940687806788E-03 6.85794509263550E-01 8.56180610482666E-01 + 1 0 4 6 5 4 3 4 2 + 3.69133156967148 -1.56279874750465E-01 -2.88780472756553E-01 1.98213459963608E-02 -2.10726501656128E-01 2.48982758531152E-01 -5.26152435472582E-02 -1.94372735272372E-02 6.71154002902502E-03 1.25878549472313E-02 1.38313657989090E-01 7.76197691953105E-02 5.97365848891524E-03 9.84570588365917E-01 -7.70451376470966E-02 -2.76562142516320E-03 -1.21954012805819E-01 1.34756903241308E-02 -1.78662845619685E-01 + 0.93973240959037 6.96188035146297E-01 -2.39955735324269E-01 -1.36243760803001E-01 -5.09867580808369E-01 -4.20976902752776E-01 8.33559028870795E-03 -8.55168925633652E-02 1.90850376303703E-01 -1.35576173413568E-01 4.72027380165284E-02 4.73667842117264E-02 -1.05755039137055E-01 5.84838629810053E-02 9.69703509591351E-01 7.06721206988819E-02 -1.65965152089153E-02 6.84430135168401E-01 3.88160238720408E-01 + 0.50454503403365 2.54973506521992E-01 8.64077001460332E-01 -2.77216893887339E-01 -1.14568012954230E-01 1.84525103749209E-01 9.96936581308207E-01 3.72280107579684E-02 5.77639181837641E-03 4.38569226794897E-02 9.80689831858896E-01 -1.13133657591055E-01 2.02374690842025E-03 -7.85980124296363E-02 -1.39477796069359E-01 7.13127448526422E-01 -5.18700314316992E-01 5.47967633059761E-01 2.68915704823308E-01 + 0.33077921005675 4.51263131351389E-01 1.08821671872867E-01 8.21609154705095E-01 2.86875992926015E-01 8.58249082621419E-02 -2.52565654977136E-02 7.65929839130313E-01 -6.14230550682953E-01 -1.55882759100389E-02 1.01620344854217E-01 9.52056769347730E-01 -2.53873671105335E-01 8.99975102329402E-02 7.99144740715564E-02 6.80958983927707E-01 4.46866609720583E-01 4.12747173986330E-01 -6.79007136646987E-01 + 0.12619521730753 4.26105315895796E-01 -2.60710139303526E-01 -4.78616067362993E-01 6.88572272084020E-01 1.86121553993419E-01 -3.79672659239025E-02 6.16851537622133E-01 7.46827362413533E-01 2.38359545416593E-01 3.64275623844502E-02 2.46971439428904E-01 9.56716153230230E-01 5.62759425819642E-02 -1.40620471798294E-01 9.18535980878277E-02 7.18399510953814E-01 2.38770656292104E-01 -5.28645149529869E-01 + 0.03528362845888 2.01700712659324E-01 -1.80516165985050E-01 8.97789481810552E-03 -3.55068940838076E-01 8.27483759145828E-01 -3.46438962593705E-02 -1.54171303303051E-01 -1.68722979320828E-01 9.60457677467568E-01 -7.23534756347431E-02 1.07356186357167E-01 9.49655348938704E-02 -9.87735449202125E-02 -9.01368648216798E-02 1.19602774126333E-01 3.75954107376116E-03 -6.11032979688647E-02 6.76695990233345E-02 + +############################################################################################################################# +# Silver +############################################################################################################################# +Ag SVP-MOLOPT-PBE-GTH-q19 SVP-MOLOPT-GGA-GTH-q19 + 1 + 1 0 3 7 5 3 2 1 + 8.81220474640924 -3.92300368512841E-01 2.87504133933059E-01 -1.17218905942017E-01 -1.77221800197186E-01 3.73123180151537E-02 1.91711086579097E-01 2.20446651562598E-01 1.96785601321905E-01 -7.44796190989487E-02 1.87442212432560E-02 -2.66500646883271E-01 + 7.47775620543427 7.11389682391933E-01 3.52274866935528E-01 3.67174953067494E-01 3.01997243405746E-01 -1.63490749712194E-01 -3.62371688158290E-01 -3.40256078155383E-01 -1.86475212527210E-01 8.51195518090044E-02 -3.76836236333133E-02 3.51395046114908E-01 + 2.36404639375546 -1.38447023167940E-02 3.08724344068777E-01 -6.46664729459553E-01 2.75413510008850E-01 -3.15835259055588E-01 2.11976873781518E-01 4.43038478053477E-01 2.17806106209710E-02 3.26689376985071E-01 1.75986989107882E-01 -1.12609685613402E-01 + 1.27979564897972 -1.19020515468016E-01 7.60636969945843E-01 2.02126921779980E-02 -1.94624814898089E-01 -1.43425706283872E-01 6.04947354001586E-01 -5.26064123051333E-01 -2.42439641654288E-01 4.20375459272000E-01 -4.23637548118327E-01 -6.61617370551142E-02 + 0.67799667834386 -3.37334774077992E-01 2.04459012302193E-01 6.08743161416237E-01 -1.78974139643944E-01 -1.58717116097577E-02 6.06812005431196E-01 2.95091767812188E-01 -1.14227222969865E-01 8.07364875969958E-01 1.08317980071666E-01 5.59256542977243E-01 + 0.18562353413353 4.06473265821652E-01 1.77779426061576E-01 -2.46755863679983E-01 -5.45740135131682E-01 6.19535575815904E-01 1.75096022737606E-01 -3.73522277746176E-01 8.70273805220470E-01 1.92401688390353E-01 6.03472313309184E-01 4.46762632105409E-01 + 0.05861915656457 -2.15991472369890E-01 2.14372242572344E-01 3.74401368329783E-02 6.58630883489267E-01 6.83724711171225E-01 -1.48857971430183E-01 3.68787848352183E-01 3.11169877816769E-01 -1.22104544551902E-01 6.41776275996033E-01 5.25429233792707E-01 + +Ag TZVPP-MOLOPT-PBE-GTH-q19 TZVPP-MOLOPT-GGA-GTH-q19 + 1 + 1 0 4 7 6 4 3 2 1 + 18.03182086866201 -5.08534805416853E-01 -2.23741455395116E-01 -1.35754270287598E-01 -2.50983588766467E-01 -2.53729276118684E-02 3.62386168243281E-01 -1.72766582854274E-03 1.62093049602190E-01 2.90506822817943E-01 2.04603345573034E-01 3.07212957311257E-01 -1.20354300539270E-01 1.28651151342673E-01 1.36523697802352E-01 6.45365080184675E-02 -8.23122036807055E-02 + 13.91676543679951 5.53669102180903E-01 -1.93773439240874E-01 2.48099762369836E-01 -4.60825444621540E-01 4.65607574535766E-01 -2.05394124987765E-01 -2.85549649975399E-01 3.56554691685161E-01 -1.44518411323274E-01 -2.40501858393142E-01 5.66507228573395E-01 -3.07180721260696E-01 -1.62257335419158E-01 -1.42875213180070E-01 -1.06796860582664E-01 1.27927480179582E-01 + 5.08418806124201 -3.72997553973426E-03 7.36088851617795E-01 2.49751815234811E-01 1.19576596436864E-01 -2.10316610095317E-01 -3.17169294451687E-01 -4.49476615299652E-02 -2.93507708842423E-01 -1.77025496047209E-02 -8.01993643101948E-02 1.47652766040679E-01 -2.84423787016587E-02 1.50770815067164E-01 -7.56166892963772E-02 2.06990205744440E-01 -1.57287124341313E-01 + 2.04710693406372 -2.64542341986190E-01 -1.72104849859315E-01 8.89283679973222E-01 2.30410769128842E-01 1.35925640069825E-01 1.77702499744020E-01 8.14895415846112E-01 -3.48911230638032E-01 -1.18314874140835E-01 -2.22714111479063E-01 6.96074988868735E-01 1.67667587833870E-01 -1.89497370429286E-01 2.58121780084621E-01 -2.96431332845115E-01 1.03632208262537E-01 + 0.72518039800802 4.46254221836470E-01 -4.08537892834717E-01 -3.06695736201921E-02 6.14638732869169E-01 -3.35549924847049E-01 5.07230894482291E-02 5.00835613986837E-01 7.56314314775982E-01 1.34453594546902E-01 1.48688503336277E-01 4.88130104828584E-02 9.03348756520948E-01 -1.98930381797147E-01 -2.90058790150782E-02 7.93872426590457E-01 1.55940582059800E-01 + 0.18989324056112 -3.68374457413832E-01 -1.85411033255176E-01 -1.95951410386467E-01 3.96291121613502E-01 5.09942408551578E-01 -6.02167353232028E-01 -1.52909380021436E-02 -1.44162771277401E-01 9.27438357760980E-01 -1.97702833976160E-01 2.55925796511389E-01 2.14850205574445E-01 8.33351655689572E-01 6.88362779480905E-02 4.68566653868747E-01 -9.50757009408992E-01 + 0.05989615926203 1.73215883125542E-01 3.73716841240470E-01 -1.65765724299158E-01 3.49902897673897E-01 5.89255405460741E-01 5.73704301558363E-01 3.62416404586548E-02 -2.14276750337603E-01 4.67840618842064E-02 8.84911369582011E-01 1.02407548909741E-01 -5.81989414859522E-03 -4.05502240983620E-01 9.39693270255640E-01 6.26486274202259E-02 -1.14560162332809E-01 + +Ag QZVPP-MOLOPT-PBE-GTH-q19 QZVPP-MOLOPT-GGA-GTH-q19 + 2 + 1 0 2 6 2 1 1 + 256.45726949236860 1.62020175998699E-02 1.54729408626723E-02 -1.01892548202660E-04 2.21323913556387E-04 + 32.12596390641212 -2.06799730492820E-01 -1.90698675232060E-01 1.72372367442342E-03 2.99718029097797E-03 + 13.29429829350030 7.78928587679132E-01 3.00078091928843E-01 1.05548525239207E-01 2.03356546233572E-03 + 7.68957017346741 -5.72861621206105E-01 6.35488478084033E-01 -4.31213940034491E-01 -5.65010933743916E-02 + 2.10185067423372 1.33156839150371E-01 6.85139577796828E-01 7.40258615797037E-01 5.03758590014659E-01 + 1.15913076063033 -6.58820197518225E-02 9.26797005640085E-03 5.04904195736792E-01 8.61987089213916E-01 + 1 0 4 6 5 4 3 4 2 + 4.07537746053999 -1.11585598276913E-01 -1.35240542608684E-01 1.51369477941285E-02 -5.69175748768691E-02 -5.29716194551251E-02 -5.48180300490858E-02 1.25604043566919E-01 2.83747446069026E-01 -1.23896441175149E-01 1.96073586025550E-01 3.09938200048547E-02 -1.25301167513777E-01 9.97020780956477E-01 -1.07743003115564E-02 -3.23057336580825E-02 -5.40972951487779E-02 7.65426653521161E-01 -3.92972588148468E-01 + 1.50534781014776 9.79650711948903E-01 5.38177782036471E-02 -7.64484373128378E-02 1.13464111463080E-01 -5.86545071263233E-02 1.41874068589704E-01 -2.17929892149424E-02 1.00810321968722E-02 -1.00518089767829E-01 -1.78235392603644E-01 -1.84099870034298E-01 -3.64470210181535E-02 1.19075572749952E-02 9.89265751427159E-01 7.90196389493658E-02 5.99122459832667E-02 6.36911299365656E-01 4.14053523103705E-01 + 0.59416257100980 -7.12991446437230E-02 9.79397352644830E-01 -1.24418239864557E-01 -5.49430390689283E-02 3.15098491927289E-02 9.83209024936218E-01 6.24826422278119E-02 8.12151374266161E-02 -3.77585567192435E-02 9.62900042762937E-01 -2.97649750755412E-03 5.31094939882737E-02 3.51338503786097E-02 -7.50042055355202E-02 9.94601519917457E-01 2.19924417389643E-02 4.48804446107612E-02 7.81688760849012E-01 + 0.20471353657457 5.93998442100609E-02 1.33327457355818E-01 9.83120849677761E-01 2.47027576205623E-02 -1.07364989641692E-01 -5.47853439021605E-02 9.87107963208770E-01 -5.00306197928313E-02 -5.75155623988882E-02 -3.68049419856555E-02 9.78316742749799E-01 -2.54644657146208E-02 6.11247219393464E-02 -2.92907520808898E-02 -4.11597339577101E-02 9.52886343887158E-01 -3.67709601012655E-02 -1.74449758759954E-01 + 0.10092863291208 -1.35604509745167E-01 4.11603480561840E-02 -4.77947797187046E-02 9.58791780560435E-01 -2.39199202301590E-01 -7.41537204768234E-02 5.21731591081954E-03 9.52606065515885E-01 -1.68057874364544E-02 -3.12452870783733E-02 4.27398093156665E-02 9.60480753839833E-01 -1.25777578480130E-03 2.71576060933633E-02 -1.16343969388089E-02 -2.02978028826036E-01 5.26463997440457E-02 -1.60360199462595E-01 + 0.03721211293453 2.88555757672344E-02 -1.11392494970432E-02 9.81614221240996E-02 2.46932466139207E-01 9.61258178819532E-01 4.08232453423252E-02 7.37242013552368E-02 5.31834759809489E-02 9.84646943060618E-01 1.67310972282848E-02 7.87871879973748E-02 -2.38702526622637E-01 -2.89062509877364E-02 -1.18389496712562E-01 4.06272066405119E-02 2.09303304781474E-01 4.82497005017739E-02 8.33474308455388E-02 + +############################################################################################################################# +# Cadmium 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4.03820719256836E-02 -2.00495605050578E-01 -1.35640681958525E-01 4.34594167430112E-02 -2.12334659230907E-01 2.61721518271623E-01 -1.09434877331067E-01 -1.83858575500199E-01 -4.95471105699588E-02 9.88958986786367E-01 9.46231865399091E-02 -3.31024835617559E-03 2.05321093343645E-02 + 0.48548643209554 -1.85084819992611E-02 8.67858625557004E-01 3.12107857032247E-01 6.45346279245147E-02 -4.82470271243714E-02 8.58709338644346E-01 1.96325358471491E-01 -1.61056157449634E-01 1.73122086381206E-01 9.42723472856657E-01 -1.28552331709020E-01 -8.65687977457358E-02 3.43794167385455E-02 -1.01401054253912E-01 9.58254717572971E-01 -2.32520421965402E-01 9.47877795801495E-01 + 0.24675782174766 1.58709344697796E-02 -2.57885325643858E-01 7.52434348220295E-01 -5.27602856642464E-01 -2.96908823360390E-01 -3.15155800217092E-01 8.92381204991889E-01 -3.04470819059393E-01 3.34894788287734E-02 1.39577426751507E-01 9.78537123484545E-01 -1.20135451890272E-01 -3.73992040500218E-02 5.94735685332678E-04 2.49714970787942E-01 9.40172537664483E-01 -7.59023914641790E-02 + 0.11345110568606 -4.33170156865124E-02 -2.77656403309493E-01 5.22737161510782E-01 7.75241545758552E-01 1.93699879014147E-01 -9.64924926879954E-03 2.78111696219745E-01 8.94778213685112E-01 3.35133716518262E-01 1.49742258814242E-01 7.74492237639609E-02 9.62777237928062E-01 2.53583160179174E-02 9.25185838700446E-02 2.22015338126054E-02 -2.37743407858616E-01 -3.08080235044535E-01 + 0.04449589720197 -4.90020466161687E-02 -7.51145972380147E-03 1.27855366982243E-01 -3.34199501835715E-01 9.28595408466905E-01 -1.97191821009493E-01 -2.06461178772349E-01 -2.80376688273877E-01 9.00836358145029E-01 2.02378744777396E-02 8.89760975085532E-02 1.30807114567240E-01 1.17362100199265E-03 -2.41746393453945E-02 -9.78096565810357E-02 5.53773098103481E-02 -2.00735810484770E-02 + +############################################################################################################################# +# Polonium 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6.37291067646407E-01 -1.06754355535765E-01 -7.63038322857610E-01 8.86298108937442E-01 -4.43670605185015E-01 9.70543397360122E-02 -1.16134694938020E-01 + 0.24962200027225 5.87374391606760E-01 7.08112677753273E-01 3.91725744652621E-01 3.66374141982714E-01 5.87615505733358E-01 -7.18656062142272E-01 8.41515836841169E-01 + 0.07937406942985 4.98404021655848E-01 -6.97982331075327E-01 5.14118329029996E-01 2.62416642963287E-01 6.76647726233830E-01 6.87890928231520E-01 5.27463332838241E-01 + +Po TZVPP-MOLOPT-PBE-GTH-q24 TZVPP-MOLOPT-GGA-GTH-q24 + 2 + 1 0 2 9 2 2 1 + 6744.77541244021268 5.31090473090224E-06 -4.21420828820867E-05 -5.26349261620133E-06 -4.96960026171922E-05 -2.35657434907625E-06 + 744.41201956487032 1.11130997533833E-03 1.94857196562322E-04 -8.37725578138972E-05 1.18420332520238E-03 1.42897503788167E-05 + 131.10674779457995 8.80131374213788E-04 -7.76763565061642E-04 5.34769826364397E-04 -3.89456845349093E-03 1.16481949475964E-04 + 19.57655168299640 -4.37714808280795E-01 -6.93487732050913E-03 -6.59456597706468E-03 -1.30549631266972E-01 1.86367412258307E-02 + 16.42942414826444 7.59744882846176E-01 -5.87674159465329E-03 1.75054292460100E-02 3.27524364855134E-01 -1.22448328101566E-02 + 7.07971499368916 -3.71359196546133E-01 3.44815795415078E-01 -1.61411736342339E-01 -6.65750094658059E-01 -9.37679318776212E-02 + 2.18009313300104 -2.59869043252373E-01 -8.00703709477050E-01 3.46558866132891E-01 4.42819235115466E-01 6.16535827037039E-01 + 1.13735599021547 1.24158799457792E-01 -3.79954714656799E-01 8.65244777428383E-01 -4.08071500554600E-01 5.59582869046470E-01 + 0.60283487069159 1.01668431424708E-01 -3.09074068711514E-01 3.23796938575270E-01 2.64260474988806E-01 5.45399746762874E-01 + 1 0 3 5 4 3 2 2 + 3.60750342225986 6.30185709979389E-01 5.54970439225829E-03 -2.38608517352740E-01 2.00981942362827E-02 -5.03874869924297E-01 6.47669325810830E-01 1.56082793527470E-01 3.38029419474531E-01 -2.56571637096541E-01 6.29638489813664E-02 5.37337090911679E-02 + 0.53535550141942 4.84942797840773E-01 -6.03963040140456E-01 -3.49662856419057E-01 5.86075536062234E-02 -1.73465811371619E-01 -4.36417962759905E-01 -2.99106911837989E-01 -2.14033480054131E-02 -3.87579101378534E-01 8.13435463702001E-01 2.05744245053772E-01 + 0.47812408135086 4.33350393412568E-01 7.32492898186018E-01 -1.13243886476328E-01 -3.16616650834308E-01 8.12500565929776E-01 1.65163195138744E-01 -2.11083797260847E-02 9.26926835590402E-01 8.77856875730228E-02 -2.33882418394116E-01 6.18011277711958E-01 + 0.14351256576722 2.84472208253768E-01 -2.72087103953388E-01 7.51147586403383E-01 -5.29671969742774E-01 2.06344566326863E-01 5.99091773373350E-01 -2.87713137636385E-01 4.98566851376734E-02 8.32225695647433E-01 -1.35203061433653E-01 7.42807968329229E-01 + 0.05967955362902 3.14610001462977E-01 1.56909556416310E-01 4.93715492873884E-01 7.84450583613787E-01 1.15258310134804E-01 -6.22412422126597E-02 8.96074106082844E-01 1.53619532199904E-01 -2.89218774932899E-01 -5.11250864701910E-01 -1.45190829400467E-01 + +Po QZVPP-MOLOPT-PBE-GTH-q24 QZVPP-MOLOPT-GGA-GTH-q24 + 2 + 1 0 2 11 2 2 1 + 8913.50033128124778 9.18533628968668E-05 -9.09528532299788E-04 1.65764072334342E-03 -1.05528622263394E-03 -3.03519839804764E-05 + 1338.94473732979645 -1.78756090838695E-05 3.13867513092577E-03 -1.12189088839361E-03 7.11191400198865E-04 4.43877306198176E-05 + 299.49507178620814 1.67819086693583E-03 -1.16293793485788E-02 1.71165678789636E-03 -9.42834327696482E-04 -1.58987745618993E-04 + 51.18257241056705 4.35266974299415E-04 4.94965589475836E-02 -1.62351309902870E-02 1.16824592771952E-02 4.84517843689790E-03 + 23.01089142822323 -8.89698065273553E-02 8.00173314452331E-02 -6.96766371011491E-03 -1.64710471644020E-02 -2.20580235519213E-02 + 14.37981529612242 4.15794673167082E-01 -4.90559120639390E-01 2.72286323502532E-01 -5.31144214358699E-02 1.01881868909732E-01 + 8.76292442823414 -3.62064227027495E-01 -3.62839676630618E-01 -2.06266783848500E-01 -1.46584075368547E-01 -2.31781534818632E-01 + 5.63857013979080 -4.87906497746416E-01 5.34675104808452E-01 -4.88627776394308E-01 3.23926236060874E-01 -2.74001041207400E-03 + 2.42310727020477 6.20620936962789E-01 5.59646263624943E-01 5.94597236169927E-01 -7.49397392342924E-03 7.08447830559673E-01 + 1.67506107502248 1.27601715189896E-01 -1.32296937302247E-01 5.33031497278576E-01 1.35506483346922E-01 6.24671170180594E-01 + 0.86688396642343 -2.20454867493776E-01 -4.60068129979190E-02 8.10527834286251E-02 9.23003418408002E-01 2.08008262918334E-01 + 1 0 4 6 5 4 3 4 1 + 2.79329511068915 9.55946561818516E-02 -3.91454624912161E-01 2.73622769414127E-01 -8.01861544653551E-02 -1.49945747932611E-01 -4.54351319010629E-01 -4.37317735867927E-02 9.07848294668683E-03 -5.69548701363079E-03 9.30291890750745E-02 1.67131454722877E-02 1.08206903050877E-01 9.42408802045323E-01 2.79406516187279E-01 2.57547878235156E-02 -1.25722388643961E-01 -2.66312961298456E-02 + 1.04922841139657 9.28903940031803E-01 2.17293308761027E-01 -1.41251216608385E-01 2.04721395305986E-01 1.44240539256101E-01 -1.21956509555843E-02 -4.59836939082500E-01 2.46028985429657E-04 5.44278513780285E-03 5.96860359014927E-01 -3.52448838591199E-01 -2.82633672477456E-01 -3.15204859601907E-01 9.11355225566354E-01 1.07882723808541E-01 -8.79936930445194E-02 1.19890387789974E-01 + 0.47459278702770 -2.40391389823006E-01 5.81141456679194E-01 -5.79292948595806E-01 -1.86469675898745E-01 8.92143336747595E-02 8.26096149218284E-01 2.95928777089818E-01 -2.58568123441377E-02 -8.31868992351016E-02 7.16069136681160E-01 -1.57386509247904E-01 2.36440619228573E-01 -1.56711501236229E-02 -1.82034874829454E-01 9.49909420424444E-01 -1.34247229492782E-01 7.85619596549862E-01 + 0.23214149955066 1.30096025934721E-01 4.74815161158316E-01 3.53786533893008E-01 -3.07717159580000E-01 -7.30245546498159E-01 -3.15823419410681E-01 7.19384882279458E-01 -3.52246415148352E-01 -3.29929724326567E-01 3.07183464521334E-01 8.23864244132218E-01 -4.67239686718015E-01 1.01874006082934E-01 1.32423716447533E-01 1.78368098464919E-01 9.57373951446822E-01 5.65355908916925E-01 + 0.11737811858438 -2.30328494425784E-01 3.94438103238889E-01 3.84571393555394E-01 7.82696232642659E-01 5.66349746407130E-02 -1.05973258719705E-01 4.06437812355076E-01 7.97460023118941E-01 3.79338460487612E-01 1.55404380872565E-01 3.54708657479083E-01 7.59869291243795E-01 4.33242097290166E-02 1.67016282876128E-01 1.34663991400803E-01 -2.03965967935761E-01 -2.19257261685851E-01 + 0.05388463286135 1.53271097527699E-02 2.84236956391774E-01 5.44553289648318E-01 -4.57804705101697E-01 6.42094746627052E-01 2.55606061458286E-03 1.27895958341562E-01 -4.89110335624589E-01 8.60387463131556E-01 -6.19360221485823E-02 -2.14847502198030E-01 -2.38308712121812E-01 -3.26513408841981E-03 -1.13121511956289E-01 -1.88203434258588E-01 1.61763211727208E-02 4.22704974965909E-03 + +############################################################################################################################# +# Astat 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-6.83285880515003E-03 -3.55036580412260E-02 + 0.63758815324077 -5.51534204480913E-02 -4.76018717233601E-02 9.80067878260939E-01 -6.32115070531169E-02 -6.25481616668868E-02 -3.17958579895788E-02 9.70288174846783E-01 2.15066281196838E-02 -2.29538691839704E-01 3.37001882270296E-02 -3.63700747525104E-02 9.76293415570999E-01 -2.52915215287831E-02 2.52529282869348E-02 -1.14309797876792E-02 -1.26104719034448E-02 9.98709635720169E-01 -2.73533355337767E-03 7.00638938420574E-01 + 0.33489305453910 5.32619950908407E-02 3.01389995401968E-02 7.46969004661476E-02 9.85711254285236E-01 4.29819333743589E-02 -3.17263792439619E-02 3.43936227366348E-02 9.66767894783185E-01 2.41509576889472E-01 -2.60709236388911E-02 3.94474162597420E-03 4.03155068383762E-02 9.92716957926700E-01 6.94537182638882E-02 -6.16983740679305E-02 9.45372264024530E-03 2.24656927602150E-03 9.95784262630105E-01 7.11385654070031E-01 + 0.13137345522126 -9.92691480697895E-02 -1.68921426052982E-02 3.81316305191890E-02 -5.25351959117845E-02 9.81531372160889E-01 -8.48335300659374E-02 -3.55164912719011E-02 2.06617976754423E-02 -3.04524340641350E-04 9.91959806165909E-01 6.90163847737777E-04 -3.07147127814896E-02 -6.42703788960046E-02 9.94514058190141E-01 -2.10333301426141E-02 -3.45609834601792E-02 -2.94839963131292E-02 5.11938161488896E-02 -7.68266187128025E-03 + 0.05561992318509 -2.10894032439934E-02 6.52260072341320E-02 4.94789075552594E-02 1.66556342828605E-02 8.35208329154434E-02 9.90342976182062E-01 5.24752431722564E-02 -1.91752574353481E-02 6.24168810380453E-02 6.04318248960413E-03 9.95759451570602E-01 1.17913400393535E-02 4.28710435282753E-02 -4.54830649058836E-02 -1.91075560076596E-02 2.74407811640397E-02 -1.46176877071875E-02 -3.46958610324751E-02 -5.54960762618255E-03 diff --git a/data/BASIS_MOLOPT_UZH_2026.1 b/data/BASIS_MOLOPT_UZH_2026.1 deleted file mode 100644 index ce34df311e..0000000000 --- a/data/BASIS_MOLOPT_UZH_2026.1 +++ /dev/null @@ -1,11956 +0,0 @@ -############################################################################################################################# -# MOLOPT basis sets optimized with PBE pseudopotentials (new version) -############################################################################################################################# -# -# DZVP-MOLOPT-GGA/MGGA/HYB-GTH-qX -# TZVP-MOLOPT-GGA/MGGA/HYB-GTH-qX -# TZV2P-MOLOPT-GGA/MGGA/HYB-GTH-qX -# -# Updated: -# 04.06.2021 : H B C N O F -# 27.02.2022 : add Au-q19, replace Pt-q18 (bug fix for TZV2P) -# 11.07.2022 : SVP/TZVPP/QZVPP-MOLOPT-GGA-ae/GTH-qX based on def2-svp/tzvpp/qzvpp basis sets -# 11.02.2024 : Sn q14 GGA basis added -# 12.02.2024 : update Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, At (f function for TZV2P) -# 22.03.2024 : update Ca, Sr, Ba q10 -# 27.03.2024 : update He, Ne, Ar (new set of molecules for optimization) -# 27.03.2024 : update Tc, Ru, Rh, Pd (increase number of primitives from 6 to 7) -# -############################################################################################################################# -# Hydrogen -############################################################################################################################# - -H TZV2P-MOLOPT-PBE-GTH-q1 TZV2P-MOLOPT-GGA-GTH-q1 - 1 - 2 0 2 5 3 2 1 - 9.58664174435792 2.81884542432937E-02 -1.19160988255386E-02 1.34080139039988E-01 -1.04299547500478E-01 9.21008381497911E-02 1.28290882554705E-03 - 2.20235986412966 1.37112096750279E-01 -4.85015418756945E-02 4.40038658605629E-02 3.33755971436669E-01 5.41422935296765E-02 -3.10971726377461E-03 - 0.60409425990597 4.21114159535371E-01 -1.07830568846420E-01 -8.93820315307595E-01 5.00163684961049E-01 9.40521672994924E-02 -1.83091829837861E-02 - 0.14649778504517 8.25868105506075E-01 -3.30879704788542E-01 4.22646211607884E-01 7.75957173703246E-01 1.30219064638044E-01 -2.96455671387292E-03 - 0.13952579682924 3.47865521313538E-01 9.36160668051038E-01 5.04142823144179E-02 -1.59547199117427E-01 9.81215181646979E-01 9.99822318727403E-01 - -H TZVP-MOLOPT-PBE-GTH-q1 TZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 5 3 1 - 9.58664174435792 2.81884542432937E-02 -1.19160988255386E-02 1.34080139039988E-01 -1.04299547500478E-01 - 2.20235986412966 1.37112096750279E-01 -4.85015418756945E-02 4.40038658605629E-02 3.33755971436669E-01 - 0.60409425990597 4.21114159535371E-01 -1.07830568846420E-01 -8.93820315307595E-01 5.00163684961049E-01 - 0.14649778504517 8.25868105506075E-01 -3.30879704788542E-01 4.22646211607884E-01 7.75957173703246E-01 - 0.13952579682924 3.47865521313538E-01 9.36160668051038E-01 5.04142823144179E-02 -1.59547199117427E-01 - -H DZVP-MOLOPT-PBE-GTH-q1 DZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 5 2 1 - 9.58664174435792 2.81884542432937E-02 -1.19160988255386E-02 -1.04299547500478E-01 - 2.20235986412966 1.37112096750279E-01 -4.85015418756945E-02 3.33755971436669E-01 - 0.60409425990597 4.21114159535371E-01 -1.07830568846420E-01 5.00163684961049E-01 - 0.14649778504517 8.25868105506075E-01 -3.30879704788542E-01 7.75957173703246E-01 - 0.13952579682924 3.47865521313538E-01 9.36160668051038E-01 -1.59547199117427E-01 - -############################################################################################################################# -# Helium -############################################################################################################################# - -He TZV2P-MOLOPT-PBE-GTH-q2 TZV2P-MOLOPT-GGA-GTH-q2 - 1 - 2 0 2 5 3 2 1 - 38.83834951325591 1.06134690974144E-02 -6.86210855294708E-03 7.45439419156555E-01 -1.51559263438106E-02 8.69140834688569E-01 -8.36211565613077E-02 - 7.26157718348106 1.85160969106321E-01 -1.21821045300945E-01 5.05066194675256E-02 2.24956999455322E-04 4.47153094788445E-01 8.73010138425977E-02 - 1.69839295227130 4.95861714533927E-01 -3.78741980527447E-01 -5.24024079747016E-01 3.92895062544301E-01 -3.79819462040554E-02 4.12660137654969E-01 - 0.49094249383918 6.89853154644554E-01 -3.12396348927539E-01 4.02612458436048E-01 6.03332194440083E-01 -1.35180737341932E-01 8.26257956206543E-01 - 0.15326473021556 4.93787965507218E-01 8.62598155429794E-01 -7.12118383056829E-02 -6.93825612291325E-01 -1.57898256203852E-01 -3.63861836077065E-01 - -He TZVP-MOLOPT-PBE-GTH-q2 TZVP-MOLOPT-GGA-GTH-q2 - 1 - 2 0 1 5 3 1 - 38.83834951325591 1.06134690974144E-02 -6.86210855294708E-03 7.45439419156555E-01 -1.51559263438106E-02 - 7.26157718348106 1.85160969106321E-01 -1.21821045300945E-01 5.05066194675256E-02 2.24956999455322E-04 - 1.69839295227130 4.95861714533927E-01 -3.78741980527447E-01 -5.24024079747016E-01 3.92895062544301E-01 - 0.49094249383918 6.89853154644554E-01 -3.12396348927539E-01 4.02612458436048E-01 6.03332194440083E-01 - 0.15326473021556 4.93787965507218E-01 8.62598155429794E-01 -7.12118383056829E-02 -6.93825612291325E-01 - -He DZVP-MOLOPT-PBE-GTH-q2 DZVP-MOLOPT-GGA-GTH-q2 - 1 - 2 0 1 5 2 1 - 38.83834951325591 1.06134690974144E-02 -6.86210855294708E-03 -1.51559263438106E-02 - 7.26157718348106 1.85160969106321E-01 -1.21821045300945E-01 2.24956999455322E-04 - 1.69839295227130 4.95861714533927E-01 -3.78741980527447E-01 3.92895062544301E-01 - 0.49094249383918 6.89853154644554E-01 -3.12396348927539E-01 6.03332194440083E-01 - 0.15326473021556 4.93787965507218E-01 8.62598155429794E-01 -6.93825612291325E-01 - -############################################################################################################################# -# Lithium -############################################################################################################################# - -Li TZV2P-MOLOPT-PBE-GTH-q1 TZV2P-MOLOPT-GGA-GTH-q1 - 1 - 2 0 2 4 3 2 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 -1.03673149545995E-02 5.38895380355749E-04 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 -5.35113537043150E-03 3.20585097997588E-05 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 -4.74440664887803E-01 9.99999815986497E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 8.80210167875661E-01 2.76750778591919E-04 - -Li TZVP-MOLOPT-PBE-GTH-q1 TZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 4 3 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 - -Li DZVP-MOLOPT-PBE-GTH-q1 DZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 4 2 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 1.30322609738977E-02 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 9.22552680884175E-03 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 8.80070309524562E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 4.74574862505748E-01 - -Li TZV2P-MOLOPT-PBE-GTH-q3 TZV2P-MOLOPT-GGA-GTH-q3 - 1 - 2 0 2 5 4 2 1 - 7.13002679057289 4.55192406518897E-01 7.95670549627334E-02 -2.70911985755654E-02 -3.03388407635803E-01 -4.33560136355406E-02 -1.07726975906649E-01 -1.10711375411734E-04 - 1.98345055482154 6.69094143675926E-01 2.36260965452838E-01 2.64320868175509E-02 -4.41762535609484E-01 -9.06362076474094E-03 -2.81842157704846E-02 -1.07752772354147E-03 - 0.61054853394678 4.61085747485362E-01 3.02538761493955E-01 3.84777415196574E-02 8.32961365194343E-01 -3.35245897627058E-01 -8.50150212490329E-01 9.83237423660622E-02 - 0.10464690341681 3.24274183687255E-01 -7.83136879919911E-01 -5.09320733865311E-01 1.30506313040037E-01 -8.78694403049577E-01 4.35258720053057E-01 9.75591169348956E-01 - 0.03818397374492 1.65405825792032E-01 -4.82718101039169E-01 8.58882567763869E-01 4.40999160357828E-02 -3.36963560394657E-01 -2.74581520616071E-01 1.96349531836632E-01 - -Li TZVP-MOLOPT-PBE-GTH-q3 TZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 1 5 4 1 - 7.13002679057289 4.55192406518897E-01 7.95670549627334E-02 -2.70911985755654E-02 -3.03388407635803E-01 -4.33560136355406E-02 - 1.98345055482154 6.69094143675926E-01 2.36260965452838E-01 2.64320868175509E-02 -4.41762535609484E-01 -9.06362076474094E-03 - 0.61054853394678 4.61085747485362E-01 3.02538761493955E-01 3.84777415196574E-02 8.32961365194343E-01 -3.35245897627058E-01 - 0.10464690341681 3.24274183687255E-01 -7.83136879919911E-01 -5.09320733865311E-01 1.30506313040037E-01 -8.78694403049577E-01 - 0.03818397374492 1.65405825792032E-01 -4.82718101039169E-01 8.58882567763869E-01 4.40999160357828E-02 -3.36963560394657E-01 - -Li DZVP-MOLOPT-PBE-GTH-q3 DZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 1 5 3 1 - 7.13002679057289 4.55192406518897E-01 7.95670549627334E-02 -2.70911985755654E-02 -4.33560136355406E-02 - 1.98345055482154 6.69094143675926E-01 2.36260965452838E-01 2.64320868175509E-02 -9.06362076474094E-03 - 0.61054853394678 4.61085747485362E-01 3.02538761493955E-01 3.84777415196574E-02 -3.35245897627058E-01 - 0.10464690341681 3.24274183687255E-01 -7.83136879919911E-01 -5.09320733865311E-01 -8.78694403049577E-01 - 0.03818397374492 1.65405825792032E-01 -4.82718101039169E-01 8.58882567763869E-01 -3.36963560394657E-01 - -############################################################################################################################# -# Beryllium -############################################################################################################################# - -Be TZV2P-MOLOPT-PBE-GTH-q2 TZV2P-MOLOPT-GGA-GTH-q2 - 1 - 2 0 2 5 3 2 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 -9.01856393914689E-02 9.77310235908170E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 -6.33654897222628E-01 6.52204714856588E-01 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 8.02161518348421E-02 7.01690228976074E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 6.30713089940024E-01 -1.91019853054426E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 4.31409769055418E-01 1.90315252266595E-01 - -Be TZVP-MOLOPT-PBE-GTH-q2 TZVP-MOLOPT-GGA-GTH-q2 - 1 - 2 0 1 5 3 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 - -Be DZVP-MOLOPT-PBE-GTH-q2 DZVP-MOLOPT-GGA-GTH-q2 - 1 - 2 0 1 5 2 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 9.28330820229291E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 4.90759385524516E-01 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 7.85056907810377E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 3.60011495173807E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 6.79309888316935E-02 - -Be TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 6 4 2 1 - 15.02090627119885 -2.42097685248685E-01 6.99518272772564E-02 -5.35217165453167E-02 5.05034598173260E-02 1.67243231161818E-02 -2.71991545770501E-02 3.22503594514942E-04 - 6.80740495343491 -5.32940552673258E-01 1.67004071018518E-01 -1.50968286231358E-01 1.22899574931735E-01 -2.68083667780315E-02 -5.94568160445569E-02 2.51603218764801E-02 - 2.10807679826291 -6.69376843705680E-01 3.54976293810702E-01 4.11338118999924E-01 -1.33888864836140E-01 -9.68878081180205E-02 -6.62856319818364E-02 1.84438867835252E-02 - 0.65753335908566 -2.03814178566993E-01 1.32667084059432E-01 -8.59103513168870E-01 2.00949523076056E-01 -3.93264260470564E-01 -8.85959170980907E-01 6.10033783231793E-01 - 0.21492308172976 -2.96963442610730E-01 -7.04427366544025E-01 1.65924820848593E-01 6.08786298192225E-01 -8.28987093851051E-01 2.55106121916010E-01 7.81487274387899E-01 - 0.06437460992642 -2.82081927092147E-01 -5.72179817039408E-01 -1.98884543781769E-01 -7.43920290898078E-01 -3.84366987123003E-01 3.75936858959989E-01 1.27134183131443E-01 - -Be TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 1 6 4 1 - 15.02090627119885 -2.42097685248685E-01 6.99518272772564E-02 -5.35217165453167E-02 5.05034598173260E-02 1.67243231161818E-02 - 6.80740495343491 -5.32940552673258E-01 1.67004071018518E-01 -1.50968286231358E-01 1.22899574931735E-01 -2.68083667780315E-02 - 2.10807679826291 -6.69376843705680E-01 3.54976293810702E-01 4.11338118999924E-01 -1.33888864836140E-01 -9.68878081180205E-02 - 0.65753335908566 -2.03814178566993E-01 1.32667084059432E-01 -8.59103513168870E-01 2.00949523076056E-01 -3.93264260470564E-01 - 0.21492308172976 -2.96963442610730E-01 -7.04427366544025E-01 1.65924820848593E-01 6.08786298192225E-01 -8.28987093851051E-01 - 0.06437460992642 -2.82081927092147E-01 -5.72179817039408E-01 -1.98884543781769E-01 -7.43920290898078E-01 -3.84366987123003E-01 - -Be DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 1 6 3 1 - 15.02090627119885 -2.42097685248685E-01 6.99518272772564E-02 5.05034598173260E-02 1.67243231161818E-02 - 6.80740495343491 -5.32940552673258E-01 1.67004071018518E-01 1.22899574931735E-01 -2.68083667780315E-02 - 2.10807679826291 -6.69376843705680E-01 3.54976293810702E-01 -1.33888864836140E-01 -9.68878081180205E-02 - 0.65753335908566 -2.03814178566993E-01 1.32667084059432E-01 2.00949523076056E-01 -3.93264260470564E-01 - 0.21492308172976 -2.96963442610730E-01 -7.04427366544025E-01 6.08786298192225E-01 -8.28987093851051E-01 - 0.06437460992642 -2.82081927092147E-01 -5.72179817039408E-01 -7.43920290898078E-01 -3.84366987123003E-01 - -############################################################################################################################# -# Boron -############################################################################################################################# - -B TZV2P-MOLOPT-PBE-GTH-q3 TZV2P-MOLOPT-GGA-GTH-q3 - 1 - 2 0 3 5 3 3 2 1 - 3.57523327572698 -1.68920886782980E-01 2.11171336429927E-01 -4.24846653385680E-01 -8.53042325974634E-02 1.08293970887742E-01 1.63219475839959E-01 -1.29959017744676E-02 3.44292315672601E-03 -1.51631960589816E-04 - 1.34769898315049 -2.76828770226591E-01 1.56828739646374E-01 -5.28538662701368E-03 -1.76539118064018E-01 2.35069301039393E-01 3.26034867239647E-01 3.01188456690284E-01 -4.09879368467911E-02 8.01420687294751E-04 - 0.61455302434007 4.35339134125271E-01 -3.67291895914691E-01 6.21758990608821E-01 -3.99702258996559E-01 4.55860014199156E-01 6.28352835992998E-01 2.80737748024918E-01 -3.59522554171522E-02 8.63941805701231E-03 - 0.25352274278237 7.42130620863902E-01 -1.44347353332841E-01 -6.02926860331952E-01 -6.59199688218460E-01 3.57274391920238E-01 -6.61280173753651E-01 9.01059810570371E-01 -1.24174073717145E-01 9.99958622974962E-01 - 0.08513736405744 3.93132987497238E-01 8.80381688742175E-01 2.63386302761828E-01 -6.06012378503829E-01 -7.73021019061309E-01 1.86927561773146E-01 1.35625051898154E-01 9.90755454216675E-01 -2.72901562558552E-03 - -B TZVP-MOLOPT-PBE-GTH-q3 TZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 2 5 3 3 1 - 3.57523327572698 -1.68920886782980E-01 2.11171336429927E-01 -4.24846653385680E-01 -8.53042325974634E-02 1.08293970887742E-01 1.63219475839959E-01 -1.29959017744676E-02 - 1.34769898315049 -2.76828770226591E-01 1.56828739646374E-01 -5.28538662701368E-03 -1.76539118064018E-01 2.35069301039393E-01 3.26034867239647E-01 3.01188456690284E-01 - 0.61455302434007 4.35339134125271E-01 -3.67291895914691E-01 6.21758990608821E-01 -3.99702258996559E-01 4.55860014199156E-01 6.28352835992998E-01 2.80737748024918E-01 - 0.25352274278237 7.42130620863902E-01 -1.44347353332841E-01 -6.02926860331952E-01 -6.59199688218460E-01 3.57274391920238E-01 -6.61280173753651E-01 9.01059810570371E-01 - 0.08513736405744 3.93132987497238E-01 8.80381688742175E-01 2.63386302761828E-01 -6.06012378503829E-01 -7.73021019061309E-01 1.86927561773146E-01 1.35625051898154E-01 - -B DZVP-MOLOPT-PBE-GTH-q3 DZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 2 5 2 2 1 - 3.57523327572698 -1.68920886782980E-01 2.11171336429927E-01 -8.53042325974634E-02 1.08293970887742E-01 -1.29959017744676E-02 - 1.34769898315049 -2.76828770226591E-01 1.56828739646374E-01 -1.76539118064018E-01 2.35069301039393E-01 3.01188456690284E-01 - 0.61455302434007 4.35339134125271E-01 -3.67291895914691E-01 -3.99702258996559E-01 4.55860014199156E-01 2.80737748024918E-01 - 0.25352274278237 7.42130620863902E-01 -1.44347353332841E-01 -6.59199688218460E-01 3.57274391920238E-01 9.01059810570371E-01 - 0.08513736405744 3.93132987497238E-01 8.80381688742175E-01 -6.06012378503829E-01 -7.73021019061309E-01 1.35625051898154E-01 - -############################################################################################################################# -# Carbon -############################################################################################################################# - -C TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 3 5 3 3 2 1 - 5.59901014838892 -1.83155884314756E-01 2.71865072691389E-01 -8.11364675780398E-01 -1.00123645515581E-01 6.82447687229518E-02 6.56915760620102E-02 -1.73822854585936E-01 -2.35296103837644E-02 -2.13029903132464E-03 - 2.00851706576486 -2.26760185784623E-01 1.69561479342994E-01 -1.77568284361490E-01 -2.97554402435039E-01 2.24325818590448E-01 6.67176955837015E-01 3.77132855011109E-01 8.26839344415928E-03 -6.07719791123206E-03 - 0.75555690239755 5.42190226432892E-01 -1.27427898475984E-01 1.82912537382255E-01 -6.37108775555108E-01 2.50865801382500E-01 2.62214609320881E-01 3.86633624918940E-01 3.46738546334587E-02 1.26913420074604E-02 - 0.29215774678590 7.67230367968930E-01 -1.51970274923640E-02 -4.42268380738888E-01 -6.51044286483991E-01 2.75189905555843E-02 -6.60009085173177E-01 8.21960762038376E-01 3.50641036229928E-02 9.99896361922042E-01 - 0.10532796426014 1.80058493303461E-01 9.38546465561994E-01 2.84778072104709E-01 -2.67713239021569E-01 -9.38791581508481E-01 2.14920991487820E-01 -4.95113183635646E-02 9.98471944296391E-01 2.17364778629100E-03 - -C TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 5 3 3 1 - 5.59901014838892 -1.83155884314756E-01 2.71865072691389E-01 -8.11364675780398E-01 -1.00123645515581E-01 6.82447687229518E-02 6.56915760620102E-02 -1.73822854585936E-01 - 2.00851706576486 -2.26760185784623E-01 1.69561479342994E-01 -1.77568284361490E-01 -2.97554402435039E-01 2.24325818590448E-01 6.67176955837015E-01 3.77132855011109E-01 - 0.75555690239755 5.42190226432892E-01 -1.27427898475984E-01 1.82912537382255E-01 -6.37108775555108E-01 2.50865801382500E-01 2.62214609320881E-01 3.86633624918940E-01 - 0.29215774678590 7.67230367968930E-01 -1.51970274923640E-02 -4.42268380738888E-01 -6.51044286483991E-01 2.75189905555843E-02 -6.60009085173177E-01 8.21960762038376E-01 - 0.10532796426014 1.80058493303461E-01 9.38546465561994E-01 2.84778072104709E-01 -2.67713239021569E-01 -9.38791581508481E-01 2.14920991487820E-01 -4.95113183635646E-02 - -C DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 5 2 2 1 - 5.59901014838892 -1.83155884314756E-01 2.71865072691389E-01 -1.00123645515581E-01 6.82447687229518E-02 -1.73822854585936E-01 - 2.00851706576486 -2.26760185784623E-01 1.69561479342994E-01 -2.97554402435039E-01 2.24325818590448E-01 3.77132855011109E-01 - 0.75555690239755 5.42190226432892E-01 -1.27427898475984E-01 -6.37108775555108E-01 2.50865801382500E-01 3.86633624918940E-01 - 0.29215774678590 7.67230367968930E-01 -1.51970274923640E-02 -6.51044286483991E-01 2.75189905555843E-02 8.21960762038376E-01 - 0.10532796426014 1.80058493303461E-01 9.38546465561994E-01 -2.67713239021569E-01 -9.38791581508481E-01 -4.95113183635646E-02 - -############################################################################################################################# -# Nitrogen -############################################################################################################################# - -N TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 7.67729137915484 -1.57743090618499E-01 4.64767274259296E-02 -6.42054237878408E-01 -1.02158523708243E-01 4.82409952132264E-02 1.13348876872995E-01 6.30369713987474E-02 1.15689826646974E-02 -8.54228537183937E-03 - 2.81966237794259 -1.74044102679302E-01 4.24004069220353E-02 -3.07113808999774E-01 -2.98226721897575E-01 1.34580220978959E-01 3.36292558509652E-01 1.14821628218594E-01 -2.08158735346914E-02 -4.50580977628561E-03 - 1.09114390677598 4.41288051809814E-01 -9.13540901978963E-02 5.27814087797249E-01 -5.60270180894578E-01 2.83662239065009E-01 6.00237358126624E-01 4.43570475758278E-01 -4.44906859281996E-02 1.93601793683141E-03 - 0.43100900982055 8.58813021027908E-01 -6.51904223705357E-02 -4.59412506921729E-01 -6.89335539768301E-01 1.57118280926414E-01 -7.07080456991621E-01 8.82189870978279E-01 -7.56269509650758E-02 9.99928248225900E-01 - 0.13893847703177 1.11941135993420E-01 9.91688841490055E-01 6.16433382506033E-02 -3.33973496542287E-01 -9.35099219564131E-01 1.17523140071880E-01 8.84793677023504E-02 9.95858424276491E-01 -6.81742424352485E-03 - -N TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 7.67729137915484 -1.57743090618499E-01 4.64767274259296E-02 -6.42054237878408E-01 -1.02158523708243E-01 4.82409952132264E-02 1.13348876872995E-01 6.30369713987474E-02 - 2.81966237794259 -1.74044102679302E-01 4.24004069220353E-02 -3.07113808999774E-01 -2.98226721897575E-01 1.34580220978959E-01 3.36292558509652E-01 1.14821628218594E-01 - 1.09114390677598 4.41288051809814E-01 -9.13540901978963E-02 5.27814087797249E-01 -5.60270180894578E-01 2.83662239065009E-01 6.00237358126624E-01 4.43570475758278E-01 - 0.43100900982055 8.58813021027908E-01 -6.51904223705357E-02 -4.59412506921729E-01 -6.89335539768301E-01 1.57118280926414E-01 -7.07080456991621E-01 8.82189870978279E-01 - 0.13893847703177 1.11941135993420E-01 9.91688841490055E-01 6.16433382506033E-02 -3.33973496542287E-01 -9.35099219564131E-01 1.17523140071880E-01 8.84793677023504E-02 - -N DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 7.67729137915484 -1.57743090618499E-01 4.64767274259296E-02 -1.02158523708243E-01 4.82409952132264E-02 6.30369713987474E-02 - 2.81966237794259 -1.74044102679302E-01 4.24004069220353E-02 -2.98226721897575E-01 1.34580220978959E-01 1.14821628218594E-01 - 1.09114390677598 4.41288051809814E-01 -9.13540901978963E-02 -5.60270180894578E-01 2.83662239065009E-01 4.43570475758278E-01 - 0.43100900982055 8.58813021027908E-01 -6.51904223705357E-02 -6.89335539768301E-01 1.57118280926414E-01 8.82189870978279E-01 - 0.13893847703177 1.11941135993420E-01 9.91688841490055E-01 -3.33973496542287E-01 -9.35099219564131E-01 8.84793677023504E-02 - -############################################################################################################################# -# Oxygen -############################################################################################################################# - -O TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 10.27704242406505 -1.49868256024880E-01 4.87596886258794E-02 -5.53669874919871E-01 -9.24779725877624E-02 6.96521980106397E-02 1.20727677711086E-01 -6.77536972887194E-02 -1.39107655831647E-02 -2.42068472127188E-02 - 3.56405253880618 -1.50283608564945E-01 3.88821197655349E-02 -1.92378825213863E-01 -2.90527105694297E-01 2.15775427853434E-01 4.18617946994965E-01 1.82303508690924E-01 2.64964049800176E-02 1.33535604410894E-02 - 1.31363563226775 5.39068797289606E-01 -1.25699044360202E-01 5.91746387586808E-01 -5.18398147191831E-01 3.67414070470753E-01 5.18264995222031E-01 3.34682703085916E-01 5.92344408125691E-02 1.59429141137979E-02 - 0.48890324671371 8.02346121882746E-01 -7.57512538516891E-02 -5.49213059041492E-01 -6.26250099252499E-01 2.67796450584559E-01 -7.27741038771548E-01 9.10370319696758E-01 1.30790800128982E-01 9.99466389226907E-01 - 0.15533153369410 1.43526566604286E-01 9.87204219659982E-01 6.81269826999462E-02 -4.96100795824058E-01 -8.61325430903662E-01 1.09445043302219E-01 -1.46247176017229E-01 9.89186271006259E-01 -6.96213091339795E-03 - -O TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 10.27704242406505 -1.49868256024880E-01 4.87596886258794E-02 -5.53669874919871E-01 -9.24779725877624E-02 6.96521980106397E-02 1.20727677711086E-01 -6.77536972887194E-02 - 3.56405253880618 -1.50283608564945E-01 3.88821197655349E-02 -1.92378825213863E-01 -2.90527105694297E-01 2.15775427853434E-01 4.18617946994965E-01 1.82303508690924E-01 - 1.31363563226775 5.39068797289606E-01 -1.25699044360202E-01 5.91746387586808E-01 -5.18398147191831E-01 3.67414070470753E-01 5.18264995222031E-01 3.34682703085916E-01 - 0.48890324671371 8.02346121882746E-01 -7.57512538516891E-02 -5.49213059041492E-01 -6.26250099252499E-01 2.67796450584559E-01 -7.27741038771548E-01 9.10370319696758E-01 - 0.15533153369410 1.43526566604286E-01 9.87204219659982E-01 6.81269826999462E-02 -4.96100795824058E-01 -8.61325430903662E-01 1.09445043302219E-01 -1.46247176017229E-01 - -O DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 10.27704242406505 -1.49868256024880E-01 4.87596886258794E-02 -9.24779725877624E-02 6.96521980106397E-02 -6.77536972887194E-02 - 3.56405253880618 -1.50283608564945E-01 3.88821197655349E-02 -2.90527105694297E-01 2.15775427853434E-01 1.82303508690924E-01 - 1.31363563226775 5.39068797289606E-01 -1.25699044360202E-01 -5.18398147191831E-01 3.67414070470753E-01 3.34682703085916E-01 - 0.48890324671371 8.02346121882746E-01 -7.57512538516891E-02 -6.26250099252499E-01 2.67796450584559E-01 9.10370319696758E-01 - 0.15533153369410 1.43526566604286E-01 9.87204219659982E-01 -4.96100795824058E-01 -8.61325430903662E-01 -1.46247176017229E-01 - -############################################################################################################################# -# Fluor -############################################################################################################################# - -F TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 13.23012792425667 1.41095120428640E-01 -8.82775774552689E-03 -1.26466524078665E-01 -1.00288729731783E-01 4.19812353596362E-02 6.52126810831851E-01 4.16711284715773E-02 1.01420455638419E-02 7.14859847854791E-04 - 4.65895757436792 1.43335048965262E-01 -2.28265043911868E-02 -3.45841870112070E-01 -3.16315651405353E-01 1.15887868146056E-01 6.11959531680022E-02 5.56811622137553E-02 2.19635957033429E-03 -7.42817044405614E-03 - 1.66107055397043 -5.45747867506237E-01 -2.21552190121803E-02 -8.07858667682663E-01 -5.80372817135959E-01 2.25423260614070E-01 4.94008052273495E-01 3.10705925849884E-01 3.96294266047484E-02 1.96512201099148E-03 - 0.58284503545941 -8.13241514395457E-01 3.21197447360922E-02 4.58287380224744E-01 -6.55459714578306E-01 2.39845543847101E-01 -5.71712534263167E-01 9.38895400609295E-01 1.24384702194653E-01 9.99969286459376E-01 - 0.18405940715123 -1.85670435323358E-02 -9.98938681631198E-01 4.16733648938952E-02 -3.51321128114135E-01 -9.36197653578052E-01 9.30055726686776E-03 -1.30768419669689E-01 9.91388051836084E-01 -1.36955929432582E-03 - -F TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 13.23012792425667 1.41095120428640E-01 -8.82775774552689E-03 -1.26466524078665E-01 -1.00288729731783E-01 4.19812353596362E-02 6.52126810831851E-01 4.16711284715773E-02 - 4.65895757436792 1.43335048965262E-01 -2.28265043911868E-02 -3.45841870112070E-01 -3.16315651405353E-01 1.15887868146056E-01 6.11959531680022E-02 5.56811622137553E-02 - 1.66107055397043 -5.45747867506237E-01 -2.21552190121803E-02 -8.07858667682663E-01 -5.80372817135959E-01 2.25423260614070E-01 4.94008052273495E-01 3.10705925849884E-01 - 0.58284503545941 -8.13241514395457E-01 3.21197447360922E-02 4.58287380224744E-01 -6.55459714578306E-01 2.39845543847101E-01 -5.71712534263167E-01 9.38895400609295E-01 - 0.18405940715123 -1.85670435323358E-02 -9.98938681631198E-01 4.16733648938952E-02 -3.51321128114135E-01 -9.36197653578052E-01 9.30055726686776E-03 -1.30768419669689E-01 - -F DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 13.23012792425667 1.41095120428640E-01 -8.82775774552689E-03 -1.00288729731783E-01 4.19812353596362E-02 4.16711284715773E-02 - 4.65895757436792 1.43335048965262E-01 -2.28265043911868E-02 -3.16315651405353E-01 1.15887868146056E-01 5.56811622137553E-02 - 1.66107055397043 -5.45747867506237E-01 -2.21552190121803E-02 -5.80372817135959E-01 2.25423260614070E-01 3.10705925849884E-01 - 0.58284503545941 -8.13241514395457E-01 3.21197447360922E-02 -6.55459714578306E-01 2.39845543847101E-01 9.38895400609295E-01 - 0.18405940715123 -1.85670435323358E-02 -9.98938681631198E-01 -3.51321128114135E-01 -9.36197653578052E-01 -1.30768419669689E-01 - -############################################################################################################################# -# Neon -############################################################################################################################# - -Ne TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 23.44931735321249 4.76332486470554E-02 -3.63092067444622E-02 -9.27557218990621E-01 -4.03442616044979E-02 1.66049557593035E-02 1.61918401063789E-02 1.16046443408613E-02 -4.93866316453008E-02 1.39404146158826E-01 - 8.28086305335605 1.76176584529199E-01 -1.01904740913275E-01 -1.55894871763703E-01 -2.47391879610976E-01 1.23799056500403E-01 -8.15950337486703E-01 -2.13854322393932E-02 -1.01019074089256E-01 -1.56532937250221E-02 - 2.54586272804216 -3.68199787190082E-01 1.70229345348484E-01 -3.34621216199093E-01 -5.72032252811936E-01 2.68124119560452E-01 5.51932422869213E-01 3.77066735085585E-01 -1.92879311509821E-01 2.91977196987015E-01 - 0.79769551662061 -6.48299077415554E-01 6.21441424416916E-01 4.92340451590314E-02 -6.45839723499650E-01 3.24863391855872E-01 -1.71019763617007E-01 8.09959461963422E-01 -4.03545404616139E-01 9.24169931081605E-01 - 0.23522224983943 -6.40960301128139E-01 -7.57053228832615E-01 3.06438398847604E-02 -4.39135231734980E-01 -8.98315814285640E-01 -9.25808335497205E-03 4.48546923727582E-01 8.87301969393495E-01 -2.02436936732192E-01 - -Ne TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 23.44931735321249 4.76332486470554E-02 -3.63092067444622E-02 -9.27557218990621E-01 -4.03442616044979E-02 1.66049557593035E-02 1.61918401063789E-02 1.16046443408613E-02 - 8.28086305335605 1.76176584529199E-01 -1.01904740913275E-01 -1.55894871763703E-01 -2.47391879610976E-01 1.23799056500403E-01 -8.15950337486703E-01 -2.13854322393932E-02 - 2.54586272804216 -3.68199787190082E-01 1.70229345348484E-01 -3.34621216199093E-01 -5.72032252811936E-01 2.68124119560452E-01 5.51932422869213E-01 3.77066735085585E-01 - 0.79769551662061 -6.48299077415554E-01 6.21441424416916E-01 4.92340451590314E-02 -6.45839723499650E-01 3.24863391855872E-01 -1.71019763617007E-01 8.09959461963422E-01 - 0.23522224983943 -6.40960301128139E-01 -7.57053228832615E-01 3.06438398847604E-02 -4.39135231734980E-01 -8.98315814285640E-01 -9.25808335497205E-03 4.48546923727582E-01 - -Ne DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 23.44931735321249 4.76332486470554E-02 -3.63092067444622E-02 -4.03442616044979E-02 1.66049557593035E-02 1.16046443408613E-02 - 8.28086305335605 1.76176584529199E-01 -1.01904740913275E-01 -2.47391879610976E-01 1.23799056500403E-01 -2.13854322393932E-02 - 2.54586272804216 -3.68199787190082E-01 1.70229345348484E-01 -5.72032252811936E-01 2.68124119560452E-01 3.77066735085585E-01 - 0.79769551662061 -6.48299077415554E-01 6.21441424416916E-01 -6.45839723499650E-01 3.24863391855872E-01 8.09959461963422E-01 - 0.23522224983943 -6.40960301128139E-01 -7.57053228832615E-01 -4.39135231734980E-01 -8.98315814285640E-01 4.48546923727582E-01 - -############################################################################################################################# -# Sodium -############################################################################################################################# - -Na TZV2P-MOLOPT-PBE-GTH-q1 TZV2P-MOLOPT-GGA-GTH-q1 - 1 - 2 0 2 3 3 2 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 8.25319840348854E-01 -9.29686125933925E-02 9.88742435397940E-01 4.01808736607890E-01 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 5.60620106436364E-01 6.69532915505373E-01 -2.50709297656926E-02 6.78002962670453E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 1.47512185679806E-01 6.15517442316349E-01 - -Na TZVP-MOLOPT-PBE-GTH-q1 TZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 3 3 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 8.25319840348854E-01 -9.29686125933925E-02 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 5.60620106436364E-01 6.69532915505373E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 - -NA DZVP-MOLOPT-PBE-GTH-q1 DZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 3 2 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 -9.29686125933925E-02 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 6.69532915505373E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 7.36941322038149E-01 - -Na TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 23.79081214840574 7.44807862733427E-02 1.40467025541270E-02 7.35104697145907E-04 5.93623267397110E-02 -6.08291751466791E-02 -9.93557898661037E-03 -1.84997193832864E-02 1.88016431253592E-02 - 10.05759994065551 2.10980261681734E-01 4.31478801418365E-02 -2.36227121374802E-03 1.94602719380655E-01 -2.61904439017521E-01 -4.96539537741549E-02 -3.77153718611627E-02 -3.57315651149498E-02 - 3.48660883997075 -3.31139441549082E-01 -7.71333510903173E-02 1.23397103402561E-02 -6.51790681824047E-01 -5.67406887836641E-01 -1.06405035122084E-01 -2.56437438847362E-01 5.73432617162337E-02 - 1.26095388158312 -7.93525476134685E-01 -2.47005638659837E-01 5.72013947237595E-02 -6.14687324295107E-03 -6.49625226259722E-01 -1.36880717338135E-01 -5.80976058603335E-02 7.34713238835922E-02 - 0.46367206976262 -2.55159953256282E-01 -3.09380064089506E-01 2.92885769948760E-01 6.77429881585144E-01 -3.82579781379566E-01 -4.65550839044424E-02 3.79590874605816E-01 3.38981680853848E-01 - 0.16057431223610 -3.01762081198886E-01 3.90550614448030E-01 -8.06991996922374E-01 2.68370207098454E-01 -1.15368099696207E-01 3.15221429493470E-01 8.32542469122175E-01 4.42105969480040E-01 - 0.04108212236768 -2.33317327340609E-01 8.26277075020652E-01 5.09461925909025E-01 5.29453141255374E-02 -1.55129873875036E-01 9.30508184497699E-01 -3.03123117367778E-01 8.24207012933263E-01 - -Na TZVP-MOLOPT-PBE-GTH-q9 TZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 1 7 4 2 - 23.79081214840574 7.44807862733427E-02 1.40467025541270E-02 7.35104697145907E-04 5.93623267397110E-02 -6.08291751466791E-02 -9.93557898661037E-03 - 10.05759994065551 2.10980261681734E-01 4.31478801418365E-02 -2.36227121374802E-03 1.94602719380655E-01 -2.61904439017521E-01 -4.96539537741549E-02 - 3.48660883997075 -3.31139441549082E-01 -7.71333510903173E-02 1.23397103402561E-02 -6.51790681824047E-01 -5.67406887836641E-01 -1.06405035122084E-01 - 1.26095388158312 -7.93525476134685E-01 -2.47005638659837E-01 5.72013947237595E-02 -6.14687324295107E-03 -6.49625226259722E-01 -1.36880717338135E-01 - 0.46367206976262 -2.55159953256282E-01 -3.09380064089506E-01 2.92885769948760E-01 6.77429881585144E-01 -3.82579781379566E-01 -4.65550839044424E-02 - 0.16057431223610 -3.01762081198886E-01 3.90550614448030E-01 -8.06991996922374E-01 2.68370207098454E-01 -1.15368099696207E-01 3.15221429493470E-01 - 0.04108212236768 -2.33317327340609E-01 8.26277075020652E-01 5.09461925909025E-01 5.29453141255374E-02 -1.55129873875036E-01 9.30508184497699E-01 - -Na DZVP-MOLOPT-PBE-GTH-q9 DZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 1 7 3 2 - 23.79081214840574 7.44807862733427E-02 1.40467025541270E-02 7.35104697145907E-04 -6.08291751466791E-02 -9.93557898661037E-03 - 10.05759994065551 2.10980261681734E-01 4.31478801418365E-02 -2.36227121374802E-03 -2.61904439017521E-01 -4.96539537741549E-02 - 3.48660883997075 -3.31139441549082E-01 -7.71333510903173E-02 1.23397103402561E-02 -5.67406887836641E-01 -1.06405035122084E-01 - 1.26095388158312 -7.93525476134685E-01 -2.47005638659837E-01 5.72013947237595E-02 -6.49625226259722E-01 -1.36880717338135E-01 - 0.46367206976262 -2.55159953256282E-01 -3.09380064089506E-01 2.92885769948760E-01 -3.82579781379566E-01 -4.65550839044424E-02 - 0.16057431223610 -3.01762081198886E-01 3.90550614448030E-01 -8.06991996922374E-01 -1.15368099696207E-01 3.15221429493470E-01 - 0.04108212236768 -2.33317327340609E-01 8.26277075020652E-01 5.09461925909025E-01 -1.55129873875036E-01 9.30508184497699E-01 - -############################################################################################################################# -# Magnesium -############################################################################################################################# - -Mg TZV2P-MOLOPT-PBE-GTH-q10 TZV2P-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 7 4 3 1 - 30.66511264805410 5.05101591298220E-02 5.44261196570683E-02 -4.14857279921781E-03 -1.35986943997645E-02 5.91514290824296E-02 2.14896934322602E-02 -4.89966324771166E-03 2.94766736709816E-02 - 12.27585863903791 1.61416482178386E-01 1.70214301970214E-01 -2.26251016492683E-02 -8.79901837750851E-02 2.50962587524142E-01 9.51077890202922E-02 -3.23248541118298E-02 -1.81204445279745E-02 - 4.27200977614451 -2.58213242998081E-01 -2.58731881434535E-01 3.18864254767536E-02 1.14042748465575E-01 5.69067736629913E-01 2.18121129839253E-01 -7.19052368919082E-02 3.98433437491067E-02 - 1.49576890730141 -6.57888920467221E-01 -5.09953517184983E-01 -1.73036739689866E-01 -4.04280699972015E-01 6.28246455329401E-01 2.68063885726018E-01 -1.75835058955786E-01 7.24857428581497E-02 - 0.53746463134226 -3.10558327844975E-01 -1.19925280981795E-01 2.26984011540388E-02 8.94505353006247E-01 3.22159879581595E-01 -2.10623670200191E-02 5.47882442984300E-01 4.49231629673533E-01 - 0.15046849346346 3.39744820628441E-01 -5.89253733403952E-01 7.22930512848367E-01 -1.92217707949762E-02 2.79327587309031E-01 -7.60228489881509E-01 4.01804904833289E-01 8.70375357253968E-01 - 0.05346306902009 5.09929911296646E-01 -5.28647403658451E-01 -6.67359492990663E-01 1.22942536142210E-01 1.82143628902392E-01 -5.40986734864146E-01 -7.07969217676665E-01 1.80551324078459E-01 - -Mg TZVP-MOLOPT-PBE-GTH-q10 TZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 1 7 4 2 - 30.66511264805410 5.05101591298220E-02 5.44261196570683E-02 -4.14857279921781E-03 -1.35986943997645E-02 5.91514290824296E-02 2.14896934322602E-02 - 12.27585863903791 1.61416482178386E-01 1.70214301970214E-01 -2.26251016492683E-02 -8.79901837750851E-02 2.50962587524142E-01 9.51077890202922E-02 - 4.27200977614451 -2.58213242998081E-01 -2.58731881434535E-01 3.18864254767536E-02 1.14042748465575E-01 5.69067736629913E-01 2.18121129839253E-01 - 1.49576890730141 -6.57888920467221E-01 -5.09953517184983E-01 -1.73036739689866E-01 -4.04280699972015E-01 6.28246455329401E-01 2.68063885726018E-01 - 0.53746463134226 -3.10558327844975E-01 -1.19925280981795E-01 2.26984011540388E-02 8.94505353006247E-01 3.22159879581595E-01 -2.10623670200191E-02 - 0.15046849346346 3.39744820628441E-01 -5.89253733403952E-01 7.22930512848367E-01 -1.92217707949762E-02 2.79327587309031E-01 -7.60228489881509E-01 - 0.05346306902009 5.09929911296646E-01 -5.28647403658451E-01 -6.67359492990663E-01 1.22942536142210E-01 1.82143628902392E-01 -5.40986734864146E-01 - -Mg DZVP-MOLOPT-PBE-GTH-q10 DZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 1 7 3 2 - 30.66511264805410 5.05101591298220E-02 5.44261196570683E-02 -4.14857279921781E-03 5.91514290824296E-02 2.14896934322602E-02 - 12.27585863903791 1.61416482178386E-01 1.70214301970214E-01 -2.26251016492683E-02 2.50962587524142E-01 9.51077890202922E-02 - 4.27200977614451 -2.58213242998081E-01 -2.58731881434535E-01 3.18864254767536E-02 5.69067736629913E-01 2.18121129839253E-01 - 1.49576890730141 -6.57888920467221E-01 -5.09953517184983E-01 -1.73036739689866E-01 6.28246455329401E-01 2.68063885726018E-01 - 0.53746463134226 -3.10558327844975E-01 -1.19925280981795E-01 2.26984011540388E-02 3.22159879581595E-01 -2.10623670200191E-02 - 0.15046849346346 3.39744820628441E-01 -5.89253733403952E-01 7.22930512848367E-01 2.79327587309031E-01 -7.60228489881509E-01 - 0.05346306902009 5.09929911296646E-01 -5.28647403658451E-01 -6.67359492990663E-01 1.82143628902392E-01 -5.40986734864146E-01 - -############################################################################################################################# -# Aluminium -############################################################################################################################# - -Al TZV2P-MOLOPT-PBE-GTH-q3 TZV2P-MOLOPT-GGA-GTH-q3 - 1 - 2 0 3 4 3 3 2 1 - 0.93255672866082 1.44068158731867E-01 -5.87219876794402E-01 -6.38887790278359E-01 7.56100004481059E-02 -1.32585413373516E-01 -4.95603586960142E-01 3.11341612287490E-01 -6.59620587708547E-01 2.42766142824849E-01 - 0.31986612081442 2.04290223535817E-02 6.82252958437941E-01 -8.17923694325877E-02 -3.91596331972907E-01 8.17680891662171E-01 2.74456616612248E-01 8.31076698069311E-01 5.16969731534645E-01 8.95928729231545E-01 - 0.13831594273608 -9.05064591600738E-01 1.08202434436058E-01 -3.93237132483476E-01 -7.83206805096242E-01 -8.43487291779434E-02 -5.55668582634616E-01 4.29538992357692E-01 -5.42934124145744E-01 3.65108163463411E-01 - 0.04718609184019 -3.99606188285263E-01 -4.21895662673078E-01 6.56122669454433E-01 -4.76993229583544E-01 -5.53808955739430E-01 6.08508895960309E-01 1.66955612151184E-01 5.35304939835492E-02 7.12203693325873E-02 - -Al TZVP-MOLOPT-PBE-GTH-q3 TZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 2 4 3 3 1 - 0.93255672866082 1.44068158731867E-01 -5.87219876794402E-01 -6.38887790278359E-01 7.56100004481059E-02 -1.32585413373516E-01 -4.95603586960142E-01 3.11341612287490E-01 - 0.31986612081442 2.04290223535817E-02 6.82252958437941E-01 -8.17923694325877E-02 -3.91596331972907E-01 8.17680891662171E-01 2.74456616612248E-01 8.31076698069311E-01 - 0.13831594273608 -9.05064591600738E-01 1.08202434436058E-01 -3.93237132483476E-01 -7.83206805096242E-01 -8.43487291779434E-02 -5.55668582634616E-01 4.29538992357692E-01 - 0.04718609184019 -3.99606188285263E-01 -4.21895662673078E-01 6.56122669454433E-01 -4.76993229583544E-01 -5.53808955739430E-01 6.08508895960309E-01 1.66955612151184E-01 - -Al DZVP-MOLOPT-PBE-GTH-q3 DZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 2 4 2 2 1 - 0.93255672866082 1.44068158731867E-01 -5.87219876794402E-01 7.56100004481059E-02 -1.32585413373516E-01 3.11341612287490E-01 - 0.31986612081442 2.04290223535817E-02 6.82252958437941E-01 -3.91596331972907E-01 8.17680891662171E-01 8.31076698069311E-01 - 0.13831594273608 -9.05064591600738E-01 1.08202434436058E-01 -7.83206805096242E-01 -8.43487291779434E-02 4.29538992357692E-01 - 0.04718609184019 -3.99606188285263E-01 -4.21895662673078E-01 -4.76993229583544E-01 -5.53808955739430E-01 1.66955612151184E-01 - -############################################################################################################################# -# Silicon -############################################################################################################################# - -Si TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.22572561638461 4.42121058209490E-01 -3.96859545970688E-01 -5.98696898149167E-01 1.31087356821012E-01 8.13138319797660E-02 -6.14342256229962E-01 2.70717858637866E-01 -8.38391711905273E-01 2.08218906834555E-01 - 0.42099053879393 -3.88451199997312E-01 3.23694264374270E-01 2.41707595848821E-01 -7.64556078997668E-01 -4.88986914503462E-01 2.21509411462924E-01 8.05507256291022E-01 4.64425886726687E-01 8.40563538868680E-01 - 0.16952356596164 -8.08290311232822E-01 -3.89084524937603E-01 -4.30084553073501E-01 -6.31075765457445E-01 6.12884924801084E-01 -3.92203091653796E-01 5.24573647345835E-01 -2.83585143010270E-01 4.99086031567217E-01 - 0.04752233180448 1.73611023704017E-02 -7.65726946396181E-01 6.31004547894162E-01 3.67222026729945E-03 6.15346997331359E-01 6.47837871493195E-01 5.18882413204081E-02 3.14229185551135E-02 -3.17955508785506E-02 - -Si TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.22572561638461 4.42121058209490E-01 -3.96859545970688E-01 -5.98696898149167E-01 1.31087356821012E-01 8.13138319797660E-02 -6.14342256229962E-01 2.70717858637866E-01 - 0.42099053879393 -3.88451199997312E-01 3.23694264374270E-01 2.41707595848821E-01 -7.64556078997668E-01 -4.88986914503462E-01 2.21509411462924E-01 8.05507256291022E-01 - 0.16952356596164 -8.08290311232822E-01 -3.89084524937603E-01 -4.30084553073501E-01 -6.31075765457445E-01 6.12884924801084E-01 -3.92203091653796E-01 5.24573647345835E-01 - 0.04752233180448 1.73611023704017E-02 -7.65726946396181E-01 6.31004547894162E-01 3.67222026729945E-03 6.15346997331359E-01 6.47837871493195E-01 5.18882413204081E-02 - -Si DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.22572561638461 4.42121058209490E-01 -3.96859545970688E-01 1.31087356821012E-01 8.13138319797660E-02 2.70717858637866E-01 - 0.42099053879393 -3.88451199997312E-01 3.23694264374270E-01 -7.64556078997668E-01 -4.88986914503462E-01 8.05507256291022E-01 - 0.16952356596164 -8.08290311232822E-01 -3.89084524937603E-01 -6.31075765457445E-01 6.12884924801084E-01 5.24573647345835E-01 - 0.04752233180448 1.73611023704017E-02 -7.65726946396181E-01 3.67222026729945E-03 6.15346997331359E-01 5.18882413204081E-02 - -############################################################################################################################# -# Phosphorous -############################################################################################################################# - -P TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.52997442810250 3.72140622491875E-01 2.94912996620757E-01 -7.17282511679776E-01 1.42007115981761E-01 1.02489790741895E-01 1.41577246248583E-01 2.58356603330289E-01 -6.28502463860785E-02 1.49619148548671E-01 - 0.57215623734269 -2.86654463183099E-01 -3.54714954358767E-01 3.00878415642023E-01 -6.90107171500210E-01 -4.44463997488106E-01 5.67445251868649E-01 7.86129849829025E-01 5.91966557211443E-01 7.85558833487888E-01 - 0.22147285204987 -8.55355955675672E-01 2.06831186295467E-02 -5.07546560722881E-01 -7.04204434492490E-01 3.54647334824100E-01 -5.96016566821706E-01 5.61466877410575E-01 -8.00245983980688E-01 5.83224077945255E-01 - 0.07588507590177 -2.18418783346870E-01 8.87003852405490E-01 3.70640615876719E-01 -8.76480763943743E-02 8.16194134769871E-01 5.50205435769641E-01 2.58269128027405E-03 7.23312297366912E-02 -1.42692341846458E-01 - -P TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.52997442810250 3.72140622491875E-01 2.94912996620757E-01 -7.17282511679776E-01 1.42007115981761E-01 1.02489790741895E-01 1.41577246248583E-01 2.58356603330289E-01 - 0.57215623734269 -2.86654463183099E-01 -3.54714954358767E-01 3.00878415642023E-01 -6.90107171500210E-01 -4.44463997488106E-01 5.67445251868649E-01 7.86129849829025E-01 - 0.22147285204987 -8.55355955675672E-01 2.06831186295467E-02 -5.07546560722881E-01 -7.04204434492490E-01 3.54647334824100E-01 -5.96016566821706E-01 5.61466877410575E-01 - 0.07588507590177 -2.18418783346870E-01 8.87003852405490E-01 3.70640615876719E-01 -8.76480763943743E-02 8.16194134769871E-01 5.50205435769641E-01 2.58269128027405E-03 - -P DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.52997442810250 3.72140622491875E-01 2.94912996620757E-01 1.42007115981761E-01 1.02489790741895E-01 2.58356603330289E-01 - 0.57215623734269 -2.86654463183099E-01 -3.54714954358767E-01 -6.90107171500210E-01 -4.44463997488106E-01 7.86129849829025E-01 - 0.22147285204987 -8.55355955675672E-01 2.06831186295467E-02 -7.04204434492490E-01 3.54647334824100E-01 5.61466877410575E-01 - 0.07588507590177 -2.18418783346870E-01 8.87003852405490E-01 -8.76480763943743E-02 8.16194134769871E-01 2.58269128027405E-03 - -############################################################################################################################# -# Sulfur -############################################################################################################################# - -S TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.90928473004308 3.15669989593405E-01 -1.65456324788273E-01 3.10548000189879E-01 2.12914054759076E-01 1.55419933935669E-01 -7.11939992762134E-01 7.69801068642102E-02 -1.88997576689492E-01 -1.06596717424030E-01 - 1.19506924590343 -6.18859553620396E-02 -9.38673161414144E-02 -9.35734177878882E-01 -3.46018377109546E-01 -2.07811881091118E-01 5.31802271666964E-01 3.74453729277594E-01 9.11097678000808E-01 4.72918833714747E-01 - 0.37255650459583 -7.61235407877732E-01 5.43670742015259E-01 1.15196623983730E-01 -8.19216679563436E-01 -3.21721314227604E-01 -4.50938487460970E-01 8.99702285348994E-01 -3.66075556598410E-01 8.72423546594614E-01 - 0.11964558871342 -5.63065928637358E-01 -8.17456577332731E-01 1.21207366732185E-01 -4.04750441523642E-01 9.10579080686827E-01 8.35599849337089E-02 2.10699467287116E-01 1.30239782017600E-02 6.21455702329570E-02 - -S TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.90928473004308 3.15669989593405E-01 -1.65456324788273E-01 3.10548000189879E-01 2.12914054759076E-01 1.55419933935669E-01 -7.11939992762134E-01 7.69801068642102E-02 - 1.19506924590343 -6.18859553620396E-02 -9.38673161414144E-02 -9.35734177878882E-01 -3.46018377109546E-01 -2.07811881091118E-01 5.31802271666964E-01 3.74453729277594E-01 - 0.37255650459583 -7.61235407877732E-01 5.43670742015259E-01 1.15196623983730E-01 -8.19216679563436E-01 -3.21721314227604E-01 -4.50938487460970E-01 8.99702285348994E-01 - 0.11964558871342 -5.63065928637358E-01 -8.17456577332731E-01 1.21207366732185E-01 -4.04750441523642E-01 9.10579080686827E-01 8.35599849337089E-02 2.10699467287116E-01 - -S DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.90928473004308 3.15669989593405E-01 -1.65456324788273E-01 2.12914054759076E-01 1.55419933935669E-01 7.69801068642102E-02 - 1.19506924590343 -6.18859553620396E-02 -9.38673161414144E-02 -3.46018377109546E-01 -2.07811881091118E-01 3.74453729277594E-01 - 0.37255650459583 -7.61235407877732E-01 5.43670742015259E-01 -8.19216679563436E-01 -3.21721314227604E-01 8.99702285348994E-01 - 0.11964558871342 -5.63065928637358E-01 -8.17456577332731E-01 -4.04750441523642E-01 9.10579080686827E-01 2.10699467287116E-01 - -############################################################################################################################# -# Chlor -############################################################################################################################# - -Cl TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.99824811943664 4.33846894941631E-01 3.07041170622732E-01 1.75957585523757E-02 3.45339975324402E-01 1.79965250304009E-01 -3.72667358036020E-01 9.05635141754461E-02 -2.17425270215822E-01 -1.43769165568981E-01 - 1.50363082119869 -3.38194302379175E-01 -3.89997660747777E-02 -9.17322433894228E-01 -4.97369383451272E-01 -2.01781984518266E-01 -8.34831128966391E-01 2.85556761650639E-01 9.18680132432250E-01 4.08136672326571E-01 - 0.40650884550636 -5.13548002397481E-01 -6.29188376955880E-01 3.25113335470044E-01 -6.70835040884209E-01 -3.34082727506389E-01 4.03493031418157E-01 9.41536415237722E-01 -2.84903780503556E-01 9.00979681734397E-01 - 0.12853799110242 -6.58536206158268E-01 7.12970352884578E-01 2.29153356193791E-01 -4.28187278851352E-01 9.02931487206409E-01 3.70054044720501E-02 1.54158245180379E-01 1.66081010355251E-01 3.14721596903698E-02 - -Cl TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.99824811943664 4.33846894941631E-01 3.07041170622732E-01 1.75957585523757E-02 3.45339975324402E-01 1.79965250304009E-01 -3.72667358036020E-01 9.05635141754461E-02 - 1.50363082119869 -3.38194302379175E-01 -3.89997660747777E-02 -9.17322433894228E-01 -4.97369383451272E-01 -2.01781984518266E-01 -8.34831128966391E-01 2.85556761650639E-01 - 0.40650884550636 -5.13548002397481E-01 -6.29188376955880E-01 3.25113335470044E-01 -6.70835040884209E-01 -3.34082727506389E-01 4.03493031418157E-01 9.41536415237722E-01 - 0.12853799110242 -6.58536206158268E-01 7.12970352884578E-01 2.29153356193791E-01 -4.28187278851352E-01 9.02931487206409E-01 3.70054044720501E-02 1.54158245180379E-01 - -Cl DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.99824811943664 4.33846894941631E-01 3.07041170622732E-01 3.45339975324402E-01 1.79965250304009E-01 9.05635141754461E-02 - 1.50363082119869 -3.38194302379175E-01 -3.89997660747777E-02 -4.97369383451272E-01 -2.01781984518266E-01 2.85556761650639E-01 - 0.40650884550636 -5.13548002397481E-01 -6.29188376955880E-01 -6.70835040884209E-01 -3.34082727506389E-01 9.41536415237722E-01 - 0.12853799110242 -6.58536206158268E-01 7.12970352884578E-01 -4.28187278851352E-01 9.02931487206409E-01 1.54158245180379E-01 - -############################################################################################################################# -# Argon -############################################################################################################################# - -Ar TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 24.19812352591251 9.66820357010389E-04 -4.97869083544729E-03 -9.19138643267803E-02 4.25519352514096E-03 -4.17349096362779E-04 -8.82295125160321E-01 1.43223435245822E-02 -4.90925898357052E-01 2.63358635224303E-02 - 2.28358816639044 3.18662421514700E-01 4.61064710060886E-01 -4.29833947581185E-02 2.48743502651932E-01 -2.68239513806409E-01 1.04667391945345E-02 -3.37302135370631E-01 -4.67680938677734E-01 1.13570884698096E-01 - 1.67494008137116 -2.51746806656682E-01 -2.91738796495174E-01 -8.93947774205297E-01 -3.99031269292918E-01 4.01932921304351E-01 -3.72811865050587E-01 7.40148509151910E-01 -1.72693043837454E-01 2.06814751541608E-01 - 0.45680390084308 -3.59630721232077E-01 -6.42914353656466E-01 4.31391849597119E-01 -4.72198785688915E-01 5.69285810558750E-01 2.86683666461342E-01 5.49128435452556E-01 1.97685305974344E-01 9.58995224662723E-01 - 0.14119791024647 -8.40084886221056E-01 5.37535258616653E-01 6.68035808483124E-02 -7.45594337516661E-01 -6.65139821181119E-01 1.64179216331268E-02 -1.91468759143650E-01 6.86559490744845E-01 -1.54802758568107E-01 - -Ar TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 24.19812352591251 9.66820357010389E-04 -4.97869083544729E-03 -9.19138643267803E-02 4.25519352514096E-03 -4.17349096362779E-04 -8.82295125160321E-01 1.43223435245822E-02 - 2.28358816639044 3.18662421514700E-01 4.61064710060886E-01 -4.29833947581185E-02 2.48743502651932E-01 -2.68239513806409E-01 1.04667391945345E-02 -3.37302135370631E-01 - 1.67494008137116 -2.51746806656682E-01 -2.91738796495174E-01 -8.93947774205297E-01 -3.99031269292918E-01 4.01932921304351E-01 -3.72811865050587E-01 7.40148509151910E-01 - 0.45680390084308 -3.59630721232077E-01 -6.42914353656466E-01 4.31391849597119E-01 -4.72198785688915E-01 5.69285810558750E-01 2.86683666461342E-01 5.49128435452556E-01 - 0.14119791024647 -8.40084886221056E-01 5.37535258616653E-01 6.68035808483124E-02 -7.45594337516661E-01 -6.65139821181119E-01 1.64179216331268E-02 -1.91468759143650E-01 - -Ar DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 24.19812352591251 9.66820357010389E-04 -4.97869083544729E-03 4.25519352514096E-03 -4.17349096362779E-04 1.43223435245822E-02 - 2.28358816639044 3.18662421514700E-01 4.61064710060886E-01 2.48743502651932E-01 -2.68239513806409E-01 -3.37302135370631E-01 - 1.67494008137116 -2.51746806656682E-01 -2.91738796495174E-01 -3.99031269292918E-01 4.01932921304351E-01 7.40148509151910E-01 - 0.45680390084308 -3.59630721232077E-01 -6.42914353656466E-01 -4.72198785688915E-01 5.69285810558750E-01 5.49128435452556E-01 - 0.14119791024647 -8.40084886221056E-01 5.37535258616653E-01 -7.45594337516661E-01 -6.65139821181119E-01 -1.91468759143650E-01 - -############################################################################################################################# -# Potassium -############################################################################################################################# - -K TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 4 3 2 - 2.48747977586520 -4.04541449491646E-01 3.96810704822150E-01 4.38515247662444E-01 2.43235047279681E-01 5.73885817114187E-01 -1.38106310654091E-01 -9.39036120824994E-02 -7.07537555299719E-02 -5.13413185409032E-02 - 2.27394291855764 2.40062434349072E-01 -3.01093053424306E-01 -4.05959872277501E-01 6.22226509398589E-01 -6.58998983969840E-01 1.41212069969661E-01 -1.72824773279990E-02 2.65151738814355E-01 -1.24131758354338E-01 - 0.70553141160975 1.65018427547841E-01 -2.24132654574817E-01 -2.34500961442699E-01 -6.69419824548849E-01 -3.72473022526282E-01 2.30507363292612E-02 -3.25276102788827E-01 3.71935448527667E-01 -4.27349574075392E-01 - 0.27115084058935 -4.39965204747534E-02 -2.49999696936685E-01 -1.48434991047682E-01 3.13550775457242E-01 -2.46890361973185E-01 1.42359493137757E-02 1.81113853127736E-01 4.74790700382168E-01 -4.98214957134785E-01 - 0.09276063298934 7.63919901792343E-01 -8.51616896026069E-02 6.25087992363735E-01 7.85794209501056E-02 3.81680041314524E-02 3.70351684168966E-01 8.52536292389097E-01 6.25759917032562E-01 2.10680045529010E-01 - 0.03061539107740 4.07401339785384E-01 7.94919133640030E-01 -4.18500076446565E-01 3.25448473770435E-02 1.87690191958470E-01 9.07243864452896E-01 -3.54201252022712E-01 4.11522539694565E-01 7.11845132046993E-01 - -K TZVP-MOLOPT-PBE-GTH-q9 TZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 4 3 1 - 2.48747977586520 -4.04541449491646E-01 3.96810704822150E-01 4.38515247662444E-01 2.43235047279681E-01 5.73885817114187E-01 -1.38106310654091E-01 -9.39036120824994E-02 -7.07537555299719E-02 - 2.27394291855764 2.40062434349072E-01 -3.01093053424306E-01 -4.05959872277501E-01 6.22226509398589E-01 -6.58998983969840E-01 1.41212069969661E-01 -1.72824773279990E-02 2.65151738814355E-01 - 0.70553141160975 1.65018427547841E-01 -2.24132654574817E-01 -2.34500961442699E-01 -6.69419824548849E-01 -3.72473022526282E-01 2.30507363292612E-02 -3.25276102788827E-01 3.71935448527667E-01 - 0.27115084058935 -4.39965204747534E-02 -2.49999696936685E-01 -1.48434991047682E-01 3.13550775457242E-01 -2.46890361973185E-01 1.42359493137757E-02 1.81113853127736E-01 4.74790700382168E-01 - 0.09276063298934 7.63919901792343E-01 -8.51616896026069E-02 6.25087992363735E-01 7.85794209501056E-02 3.81680041314524E-02 3.70351684168966E-01 8.52536292389097E-01 6.25759917032562E-01 - 0.03061539107740 4.07401339785384E-01 7.94919133640030E-01 -4.18500076446565E-01 3.25448473770435E-02 1.87690191958470E-01 9.07243864452896E-01 -3.54201252022712E-01 4.11522539694565E-01 - -K DZVP-MOLOPT-PBE-GTH-q9 DZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 3 2 1 - 2.48747977586520 -4.04541449491646E-01 3.96810704822150E-01 4.38515247662444E-01 5.73885817114187E-01 -1.38106310654091E-01 -7.07537555299719E-02 - 2.27394291855764 2.40062434349072E-01 -3.01093053424306E-01 -4.05959872277501E-01 -6.58998983969840E-01 1.41212069969661E-01 2.65151738814355E-01 - 0.70553141160975 1.65018427547841E-01 -2.24132654574817E-01 -2.34500961442699E-01 -3.72473022526282E-01 2.30507363292612E-02 3.71935448527667E-01 - 0.27115084058935 -4.39965204747534E-02 -2.49999696936685E-01 -1.48434991047682E-01 -2.46890361973185E-01 1.42359493137757E-02 4.74790700382168E-01 - 0.09276063298934 7.63919901792343E-01 -8.51616896026069E-02 6.25087992363735E-01 3.81680041314524E-02 3.70351684168966E-01 6.25759917032562E-01 - 0.03061539107740 4.07401339785384E-01 7.94919133640030E-01 -4.18500076446565E-01 1.87690191958470E-01 9.07243864452896E-01 4.11522539694565E-01 - - -############################################################################################################################# -# Calcium -############################################################################################################################# - -Ca TZV2P-MOLOPT-PBE-GTH-q10 TZV2P-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 9.79125362187315 -2.29474955896146E-02 1.20990089869769E-02 3.54534324945803E-02 1.76058367040826E-01 -1.04631435944225E-02 6.36526268912599E-03 -1.92038330800932E-03 -5.73856376289723E-03 -4.34195774388046E-02 - 3.44709760414526 1.93326463060225E-01 -2.56207128784292E-01 -4.30965169118858E-01 8.21631168523824E-01 -1.37478850430931E-01 4.01905039223627E-02 -7.82512466941742E-02 7.94253503672847E-02 1.61861965847478E-01 - 1.83871973182204 -2.04420827325679E-01 9.34416414362247E-02 2.28872631409095E-01 2.81474272984734E-02 4.22089027931826E-01 -1.94739311960493E-01 -1.09776554932588E-01 2.91217725715349E-01 9.21376122760374E-02 - 0.68597627400877 4.83005956888190E-01 7.24720433045942E-01 3.70600378058847E-01 3.08568055389395E-01 6.76619426240046E-01 -4.63013091625028E-01 -3.09543130604241E-01 4.20724417166293E-01 5.32382894654348E-01 - 0.24723511439051 -7.42985846277408E-01 6.73078158546663E-02 4.01007488143952E-01 4.38456529875367E-01 3.94892727309308E-01 6.74676275935582E-02 9.05082822024665E-01 6.95469493933522E-01 1.94511418017040E-01 - 0.05478691422624 3.67406715132210E-01 -6.29070848663267E-01 6.80057166683581E-01 7.53327501451337E-02 4.34829652579819E-01 8.61096860645334E-01 -2.58515566412322E-01 4.98160683557110E-01 -8.01348779528336E-01 - -Ca TZVP-MOLOPT-PBE-GTH-q10 TZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 9.79125362187315 -2.29474955896146E-02 1.20990089869769E-02 3.54534324945803E-02 1.76058367040826E-01 -1.04631435944225E-02 6.36526268912599E-03 -5.73856376289723E-03 - 3.44709760414526 1.93326463060225E-01 -2.56207128784292E-01 -4.30965169118858E-01 8.21631168523824E-01 -1.37478850430931E-01 4.01905039223627E-02 7.94253503672847E-02 - 1.83871973182204 -2.04420827325679E-01 9.34416414362247E-02 2.28872631409095E-01 2.81474272984734E-02 4.22089027931826E-01 -1.94739311960493E-01 2.91217725715349E-01 - 0.68597627400877 4.83005956888190E-01 7.24720433045942E-01 3.70600378058847E-01 3.08568055389395E-01 6.76619426240046E-01 -4.63013091625028E-01 4.20724417166293E-01 - 0.24723511439051 -7.42985846277408E-01 6.73078158546663E-02 4.01007488143952E-01 4.38456529875367E-01 3.94892727309308E-01 6.74676275935582E-02 6.95469493933522E-01 - 0.05478691422624 3.67406715132210E-01 -6.29070848663267E-01 6.80057166683581E-01 7.53327501451337E-02 4.34829652579819E-01 8.61096860645334E-01 4.98160683557110E-01 - -Ca DZVP-MOLOPT-PBE-GTH-q10 DZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 9.79125362187315 -2.29474955896146E-02 1.20990089869769E-02 3.54534324945803E-02 -1.04631435944225E-02 6.36526268912599E-03 -5.73856376289723E-03 - 3.44709760414526 1.93326463060225E-01 -2.56207128784292E-01 -4.30965169118858E-01 -1.37478850430931E-01 4.01905039223627E-02 7.94253503672847E-02 - 1.83871973182204 -2.04420827325679E-01 9.34416414362247E-02 2.28872631409095E-01 4.22089027931826E-01 -1.94739311960493E-01 2.91217725715349E-01 - 0.68597627400877 4.83005956888190E-01 7.24720433045942E-01 3.70600378058847E-01 6.76619426240046E-01 -4.63013091625028E-01 4.20724417166293E-01 - 0.24723511439051 -7.42985846277408E-01 6.73078158546663E-02 4.01007488143952E-01 3.94892727309308E-01 6.74676275935582E-02 6.95469493933522E-01 - 0.05478691422624 3.67406715132210E-01 -6.29070848663267E-01 6.80057166683581E-01 4.34829652579819E-01 8.61096860645334E-01 4.98160683557110E-01 - -############################################################################################################################# -# Scandium -############################################################################################################################# - -Sc TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 4 3 3 2 - 7.68617053468943 8.06930183293552E-03 -2.62951516575970E-04 -5.72827528962816E-03 7.73771492523287E-02 -1.27751553534965E-01 3.62892038278951E-02 1.31492444515884E-02 7.89318488556833E-02 -2.65687554159233E-02 4.60141729168331E-02 3.90229330021353E-03 1.15083326387595E-03 - 3.41166750466188 4.32428743503191E-01 7.45801572865523E-02 -2.37178571728918E-01 5.10321771137725E-01 8.49556349410204E-02 -3.17062163358727E-02 -2.32050318218028E-02 2.76937681684459E-01 -8.88026931882877E-02 1.93775190547760E-01 -1.63868040320223E-02 -7.71390547312593E-03 - 1.38844133752688 -4.75038713109880E-01 3.11859431297560E-02 3.42441231893845E-01 -4.01826700435277E-01 6.56837025444604E-01 -2.42507939356112E-01 2.78844199440825E-01 4.76654608336185E-01 -1.48062549247170E-01 4.06089828758515E-01 -8.22888525622259E-02 -1.80829585816978E-01 - 0.53810669356660 -2.87392584435197E-01 3.54410272839069E-01 5.97818351346859E-01 6.44535555919368E-01 6.24779690005724E-01 -2.94570324713192E-01 -1.47807646300879E-01 6.70737613813119E-01 -2.95227273814604E-01 7.08273493354344E-02 -6.12669841727760E-01 -6.27422879933814E-01 - 0.18489466702874 -4.54734749778551E-01 -7.85950296349761E-01 -1.62690555086824E-01 3.84072919418368E-01 3.00145103158436E-01 5.25971961035273E-01 -7.65097947935381E-01 4.88836649065298E-01 5.54382645431792E-01 -6.50088827875924E-01 -7.71028622173001E-01 3.90074888557601E-01 - 0.05098319348379 -5.45802435834236E-01 5.00140638341437E-01 -6.65276270997491E-01 9.58210791992007E-02 2.54146529924411E-01 7.58583897063157E-01 5.60635858705783E-01 3.20226794355580E-02 7.58278579196742E-01 6.06459334873215E-01 -1.51971439197939E-01 6.49170195858332E-01 - -Sc TZVP-MOLOPT-PBE-GTH-q11 TZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 4 3 3 1 - 7.68617053468943 8.06930183293552E-03 -2.62951516575970E-04 -5.72827528962816E-03 7.73771492523287E-02 -1.27751553534965E-01 3.62892038278951E-02 1.31492444515884E-02 7.89318488556833E-02 -2.65687554159233E-02 4.60141729168331E-02 3.90229330021353E-03 - 3.41166750466188 4.32428743503191E-01 7.45801572865523E-02 -2.37178571728918E-01 5.10321771137725E-01 8.49556349410204E-02 -3.17062163358727E-02 -2.32050318218028E-02 2.76937681684459E-01 -8.88026931882877E-02 1.93775190547760E-01 -1.63868040320223E-02 - 1.38844133752688 -4.75038713109880E-01 3.11859431297560E-02 3.42441231893845E-01 -4.01826700435277E-01 6.56837025444604E-01 -2.42507939356112E-01 2.78844199440825E-01 4.76654608336185E-01 -1.48062549247170E-01 4.06089828758515E-01 -8.22888525622259E-02 - 0.53810669356660 -2.87392584435197E-01 3.54410272839069E-01 5.97818351346859E-01 6.44535555919368E-01 6.24779690005724E-01 -2.94570324713192E-01 -1.47807646300879E-01 6.70737613813119E-01 -2.95227273814604E-01 7.08273493354344E-02 -6.12669841727760E-01 - 0.18489466702874 -4.54734749778551E-01 -7.85950296349761E-01 -1.62690555086824E-01 3.84072919418368E-01 3.00145103158436E-01 5.25971961035273E-01 -7.65097947935381E-01 4.88836649065298E-01 5.54382645431792E-01 -6.50088827875924E-01 -7.71028622173001E-01 - 0.05098319348379 -5.45802435834236E-01 5.00140638341437E-01 -6.65276270997491E-01 9.58210791992007E-02 2.54146529924411E-01 7.58583897063157E-01 5.60635858705783E-01 3.20226794355580E-02 7.58278579196742E-01 6.06459334873215E-01 -1.51971439197939E-01 - -Sc DZVP-MOLOPT-PBE-GTH-q11 DZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 3 2 2 1 - 7.68617053468943 8.06930183293552E-03 -2.62951516575970E-04 -5.72827528962816E-03 -1.27751553534965E-01 3.62892038278951E-02 7.89318488556833E-02 -2.65687554159233E-02 3.90229330021353E-03 - 3.41166750466188 4.32428743503191E-01 7.45801572865523E-02 -2.37178571728918E-01 8.49556349410204E-02 -3.17062163358727E-02 2.76937681684459E-01 -8.88026931882877E-02 -1.63868040320223E-02 - 1.38844133752688 -4.75038713109880E-01 3.11859431297560E-02 3.42441231893845E-01 6.56837025444604E-01 -2.42507939356112E-01 4.76654608336185E-01 -1.48062549247170E-01 -8.22888525622259E-02 - 0.53810669356660 -2.87392584435197E-01 3.54410272839069E-01 5.97818351346859E-01 6.24779690005724E-01 -2.94570324713192E-01 6.70737613813119E-01 -2.95227273814604E-01 -6.12669841727760E-01 - 0.18489466702874 -4.54734749778551E-01 -7.85950296349761E-01 -1.62690555086824E-01 3.00145103158436E-01 5.25971961035273E-01 4.88836649065298E-01 5.54382645431792E-01 -7.71028622173001E-01 - 0.05098319348379 -5.45802435834236E-01 5.00140638341437E-01 -6.65276270997491E-01 2.54146529924411E-01 7.58583897063157E-01 3.20226794355580E-02 7.58278579196742E-01 -1.51971439197939E-01 - -############################################################################################################################# -# Titanium -############################################################################################################################# - -Ti TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 4 3 3 2 - 7.52813617037931 9.78819669604660E-03 -2.58235426060033E-02 4.91109877271473E-03 -2.34642738248068E-02 -1.59869630500330E-01 2.05005669785179E-02 2.94208497398415E-02 9.77852246558982E-02 -4.24013091105036E-02 5.42049793261881E-02 7.51331994327965E-03 -2.62411570945348E-02 - 3.76530310152889 2.10462951428122E-01 -4.19532548633838E-01 1.33329593574960E-01 3.56223241437244E-01 1.31963265680309E-01 -1.93758918787209E-02 -4.04355831746911E-02 2.89874736263919E-01 -9.05355847692048E-02 2.57439910813902E-01 -2.19137724060792E-02 4.38537584189300E-02 - 1.52742931271587 -3.63862195449964E-01 5.07147283458021E-01 -6.39855815561098E-02 -4.99641056187414E-01 6.84103244429066E-01 -2.36867231057107E-01 2.48548462422656E-01 5.06114769508992E-01 -1.58761779956478E-01 4.35251833524544E-01 -5.68848790002637E-02 -3.17702912211249E-01 - 0.59638700563166 -6.26664000822425E-01 2.84789581768631E-01 2.57719237615822E-01 6.76811813701465E-01 6.22693892697166E-01 -2.03857195451640E-01 -1.62835584284828E-01 6.29254667788640E-01 -3.44772603582083E-01 -4.13927169200844E-02 -5.90135815434826E-01 -4.99311774035302E-01 - 0.20858183742565 2.98902556143816E-01 4.08576349055112E-01 -7.60306954885257E-01 3.97301104885658E-01 2.76740483697249E-01 7.02699314671056E-01 -6.22101415333552E-01 5.00551654018187E-01 5.66029395508119E-01 -6.20529774000021E-01 -8.04026315593657E-01 3.52587227235275E-01 - 0.05860047697624 5.84091886613622E-01 5.63992446114365E-01 5.77597675596721E-01 8.36112790029618E-02 1.57153330849092E-01 6.38556288389851E-01 7.22632299701482E-01 6.11974830008900E-02 7.24943245600102E-01 5.95459315583657E-01 -3.88439225291700E-02 7.23065079103967E-01 - -Ti TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 4 3 3 1 - 7.52813617037931 9.78819669604660E-03 -2.58235426060033E-02 4.91109877271473E-03 -2.34642738248068E-02 -1.59869630500330E-01 2.05005669785179E-02 2.94208497398415E-02 9.77852246558982E-02 -4.24013091105036E-02 5.42049793261881E-02 7.51331994327965E-03 - 3.76530310152889 2.10462951428122E-01 -4.19532548633838E-01 1.33329593574960E-01 3.56223241437244E-01 1.31963265680309E-01 -1.93758918787209E-02 -4.04355831746911E-02 2.89874736263919E-01 -9.05355847692048E-02 2.57439910813902E-01 -2.19137724060792E-02 - 1.52742931271587 -3.63862195449964E-01 5.07147283458021E-01 -6.39855815561098E-02 -4.99641056187414E-01 6.84103244429066E-01 -2.36867231057107E-01 2.48548462422656E-01 5.06114769508992E-01 -1.58761779956478E-01 4.35251833524544E-01 -5.68848790002637E-02 - 0.59638700563166 -6.26664000822425E-01 2.84789581768631E-01 2.57719237615822E-01 6.76811813701465E-01 6.22693892697166E-01 -2.03857195451640E-01 -1.62835584284828E-01 6.29254667788640E-01 -3.44772603582083E-01 -4.13927169200844E-02 -5.90135815434826E-01 - 0.20858183742565 2.98902556143816E-01 4.08576349055112E-01 -7.60306954885257E-01 3.97301104885658E-01 2.76740483697249E-01 7.02699314671056E-01 -6.22101415333552E-01 5.00551654018187E-01 5.66029395508119E-01 -6.20529774000021E-01 -8.04026315593657E-01 - 0.05860047697624 5.84091886613622E-01 5.63992446114365E-01 5.77597675596721E-01 8.36112790029618E-02 1.57153330849092E-01 6.38556288389851E-01 7.22632299701482E-01 6.11974830008900E-02 7.24943245600102E-01 5.95459315583657E-01 -3.88439225291700E-02 - -Ti DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 3 2 2 1 - 7.52813617037931 9.78819669604660E-03 -2.58235426060033E-02 4.91109877271473E-03 -1.59869630500330E-01 2.05005669785179E-02 9.77852246558982E-02 -4.24013091105036E-02 7.51331994327965E-03 - 3.76530310152889 2.10462951428122E-01 -4.19532548633838E-01 1.33329593574960E-01 1.31963265680309E-01 -1.93758918787209E-02 2.89874736263919E-01 -9.05355847692048E-02 -2.19137724060792E-02 - 1.52742931271587 -3.63862195449964E-01 5.07147283458021E-01 -6.39855815561098E-02 6.84103244429066E-01 -2.36867231057107E-01 5.06114769508992E-01 -1.58761779956478E-01 -5.68848790002637E-02 - 0.59638700563166 -6.26664000822425E-01 2.84789581768631E-01 2.57719237615822E-01 6.22693892697166E-01 -2.03857195451640E-01 6.29254667788640E-01 -3.44772603582083E-01 -5.90135815434826E-01 - 0.20858183742565 2.98902556143816E-01 4.08576349055112E-01 -7.60306954885257E-01 2.76740483697249E-01 7.02699314671056E-01 5.00551654018187E-01 5.66029395508119E-01 -8.04026315593657E-01 - 0.05860047697624 5.84091886613622E-01 5.63992446114365E-01 5.77597675596721E-01 1.57153330849092E-01 6.38556288389851E-01 6.11974830008900E-02 7.24943245600102E-01 -3.88439225291700E-02 - -############################################################################################################################# -# Vanadium -############################################################################################################################# - -V TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 7.33442219698472 8.27825761961714E-02 7.55011658547867E-02 2.24511235524045E-02 1.22895771891037E-01 -1.83579503640807E-01 3.57180401864135E-02 4.48474756328750E-02 1.40590997734590E-01 -1.07169041006575E-02 8.92275620154863E-02 6.55903605941630E-03 -2.28245876482730E-02 - 3.71180865126492 3.47305780415066E-01 2.27060968905872E-01 -4.69617631181605E-02 1.08151153599133E-01 2.27317946465339E-01 -5.54382379165022E-02 -5.07409971207343E-02 3.54293109697276E-01 -1.45996628563614E-02 2.38719792100295E-01 -2.44760939719959E-02 3.65524134680134E-02 - 1.52733194631141 -5.48399617008117E-01 -3.65860899789597E-01 3.63857440971976E-01 -5.11789811341402E-01 6.92745649304493E-01 -3.32978321369422E-01 3.08502840955541E-01 5.71040303624255E-01 -3.02941302182320E-02 5.08321915100566E-01 -9.15243347888105E-02 -4.02706515170967E-01 - 0.59629749846074 -1.01757099618302E-01 -4.72373457722919E-01 3.94696315466647E-01 7.74796088175320E-01 5.39593940777681E-01 -1.80643198550142E-01 -3.16142108387358E-01 6.66097442307729E-01 -1.24844025389668E-01 -2.62758620793206E-01 -6.80441969106978E-01 -6.01661154255030E-01 - 0.21465533405075 -5.39057602096820E-01 -1.11723359065070E-01 -7.79365563349408E-01 2.43487845403239E-01 2.96134776157562E-01 6.48082113478254E-01 -6.04927743685262E-01 2.70864233148312E-01 6.81537901024263E-01 -5.75079047942911E-01 -7.26070149834146E-01 6.00008005931383E-01 - 0.06343681403080 -5.20428664019244E-01 7.57145890722093E-01 3.18908199530063E-01 2.27323199701933E-01 2.36370801609666E-01 6.57368899391423E-01 6.59057390890328E-01 -1.07565328827752E-01 7.20190476386105E-01 5.26214908075383E-01 -2.83206675230326E-02 3.37586537329254E-01 - -V TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 7.33442219698472 8.27825761961714E-02 7.55011658547867E-02 2.24511235524045E-02 1.22895771891037E-01 -1.83579503640807E-01 3.57180401864135E-02 4.48474756328750E-02 1.40590997734590E-01 -1.07169041006575E-02 8.92275620154863E-02 6.55903605941630E-03 - 3.71180865126492 3.47305780415066E-01 2.27060968905872E-01 -4.69617631181605E-02 1.08151153599133E-01 2.27317946465339E-01 -5.54382379165022E-02 -5.07409971207343E-02 3.54293109697276E-01 -1.45996628563614E-02 2.38719792100295E-01 -2.44760939719959E-02 - 1.52733194631141 -5.48399617008117E-01 -3.65860899789597E-01 3.63857440971976E-01 -5.11789811341402E-01 6.92745649304493E-01 -3.32978321369422E-01 3.08502840955541E-01 5.71040303624255E-01 -3.02941302182320E-02 5.08321915100566E-01 -9.15243347888105E-02 - 0.59629749846074 -1.01757099618302E-01 -4.72373457722919E-01 3.94696315466647E-01 7.74796088175320E-01 5.39593940777681E-01 -1.80643198550142E-01 -3.16142108387358E-01 6.66097442307729E-01 -1.24844025389668E-01 -2.62758620793206E-01 -6.80441969106978E-01 - 0.21465533405075 -5.39057602096820E-01 -1.11723359065070E-01 -7.79365563349408E-01 2.43487845403239E-01 2.96134776157562E-01 6.48082113478254E-01 -6.04927743685262E-01 2.70864233148312E-01 6.81537901024263E-01 -5.75079047942911E-01 -7.26070149834146E-01 - 0.06343681403080 -5.20428664019244E-01 7.57145890722093E-01 3.18908199530063E-01 2.27323199701933E-01 2.36370801609666E-01 6.57368899391423E-01 6.59057390890328E-01 -1.07565328827752E-01 7.20190476386105E-01 5.26214908075383E-01 -2.83206675230326E-02 - -V DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 7.33442219698472 8.27825761961714E-02 7.55011658547867E-02 2.24511235524045E-02 -1.83579503640807E-01 3.57180401864135E-02 1.40590997734590E-01 -1.07169041006575E-02 6.55903605941630E-03 - 3.71180865126492 3.47305780415066E-01 2.27060968905872E-01 -4.69617631181605E-02 2.27317946465339E-01 -5.54382379165022E-02 3.54293109697276E-01 -1.45996628563614E-02 -2.44760939719959E-02 - 1.52733194631141 -5.48399617008117E-01 -3.65860899789597E-01 3.63857440971976E-01 6.92745649304493E-01 -3.32978321369422E-01 5.71040303624255E-01 -3.02941302182320E-02 -9.15243347888105E-02 - 0.59629749846074 -1.01757099618302E-01 -4.72373457722919E-01 3.94696315466647E-01 5.39593940777681E-01 -1.80643198550142E-01 6.66097442307729E-01 -1.24844025389668E-01 -6.80441969106978E-01 - 0.21465533405075 -5.39057602096820E-01 -1.11723359065070E-01 -7.79365563349408E-01 2.96134776157562E-01 6.48082113478254E-01 2.70864233148312E-01 6.81537901024263E-01 -7.26070149834146E-01 - 0.06343681403080 -5.20428664019244E-01 7.57145890722093E-01 3.18908199530063E-01 2.36370801609666E-01 6.57368899391423E-01 -1.07565328827752E-01 7.20190476386105E-01 -2.83206675230326E-02 - -############################################################################################################################# -# Chromium -############################################################################################################################# - -Cr TZV2P-MOLOPT-PBE-GTH-q14 TZV2P-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 7.37510391225826 1.27176694625627E-01 5.13119782042861E-02 5.98208076428287E-02 5.94598463858054E-02 -1.55672601967280E-01 -1.14035896996912E-02 5.80188302261930E-02 2.65318262197898E-01 -1.91278320815625E-02 2.37718196346639E-01 -2.77289706936067E-03 -4.13735511728115E-02 - 3.45205261103288 3.24083052551079E-01 1.18741526671947E-01 1.09287647576847E-01 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-7.32696298157965E-01 1.34701983578222E-02 - 0.06993264444500 -5.35459737320708E-01 5.99786313545604E-01 5.88344559011004E-01 -1.07705271511620E-02 7.38409291791185E-02 3.33412431637705E-01 8.93017949836252E-01 6.91124859346694E-03 9.15692939459129E-02 6.34305808192190E-01 -3.53075640114272E-02 9.43423809950109E-01 - -Cr TZVP-MOLOPT-PBE-GTH-q14 TZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 7.37510391225826 1.27176694625627E-01 5.13119782042861E-02 5.98208076428287E-02 5.94598463858054E-02 -1.55672601967280E-01 -1.14035896996912E-02 5.80188302261930E-02 2.65318262197898E-01 -1.91278320815625E-02 2.37718196346639E-01 -2.77289706936067E-03 - 3.45205261103288 3.24083052551079E-01 1.18741526671947E-01 1.09287647576847E-01 7.50317460999799E-01 2.04080324263844E-01 -1.42179528270244E-02 -7.38599716956656E-02 3.65428936713284E-01 -6.11806779700370E-02 -1.08038537037196E-01 -1.94826203853404E-02 - 1.55292227491782 -6.57768034335244E-01 -4.84949935054435E-01 -1.81800894902330E-01 1.65697019395815E-02 7.85462991047983E-01 -2.66060468518964E-01 2.03559868099079E-01 6.54447654196910E-01 -3.15865249568903E-02 4.71098652178840E-01 -1.04775947354359E-01 - 0.57874907706734 -2.58120911169423E-01 -3.98997215306003E-01 2.70392411081176E-01 5.76158490800886E-01 5.12662060656786E-01 -2.80152473035182E-02 -2.73409474935497E-01 6.05515199770445E-01 1.31574699252613E-01 -5.53853344207390E-01 -6.71225930659680E-01 - 0.20150210515076 -3.04620979785585E-01 4.78694779048724E-01 -7.29496223146252E-01 3.18023691864547E-01 2.21111466641056E-01 9.03842315561069E-01 -2.78402766339593E-01 -3.27071454407864E-02 9.84477782911816E-01 2.80429734476718E-02 -7.32696298157965E-01 - 0.06993264444500 -5.35459737320708E-01 5.99786313545604E-01 5.88344559011004E-01 -1.07705271511620E-02 7.38409291791185E-02 3.33412431637705E-01 8.93017949836252E-01 6.91124859346694E-03 9.15692939459129E-02 6.34305808192190E-01 -3.53075640114272E-02 - -Cr DZVP-MOLOPT-PBE-GTH-q14 DZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 7.37510391225826 1.27176694625627E-01 5.13119782042861E-02 5.98208076428287E-02 -1.55672601967280E-01 -1.14035896996912E-02 2.65318262197898E-01 -1.91278320815625E-02 -2.77289706936067E-03 - 3.45205261103288 3.24083052551079E-01 1.18741526671947E-01 1.09287647576847E-01 2.04080324263844E-01 -1.42179528270244E-02 3.65428936713284E-01 -6.11806779700370E-02 -1.94826203853404E-02 - 1.55292227491782 -6.57768034335244E-01 -4.84949935054435E-01 -1.81800894902330E-01 7.85462991047983E-01 -2.66060468518964E-01 6.54447654196910E-01 -3.15865249568903E-02 -1.04775947354359E-01 - 0.57874907706734 -2.58120911169423E-01 -3.98997215306003E-01 2.70392411081176E-01 5.12662060656786E-01 -2.80152473035182E-02 6.05515199770445E-01 1.31574699252613E-01 -6.71225930659680E-01 - 0.20150210515076 -3.04620979785585E-01 4.78694779048724E-01 -7.29496223146252E-01 2.21111466641056E-01 9.03842315561069E-01 -3.27071454407864E-02 9.84477782911816E-01 -7.32696298157965E-01 - 0.06993264444500 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-5.88992767568201E-02 -1.02004736424756E-01 4.49987785507834E-01 - 1.68083261404695 -6.88387993660475E-01 -4.91597327895646E-01 -4.95888273545769E-02 -3.15696721803340E-01 7.10399487584923E-01 -4.20529320874721E-01 1.54919359835941E-01 6.01640518399405E-01 -1.20438665925877E-01 5.32539739478340E-01 -4.55987553880697E-02 -7.09207894365534E-01 - 0.62762838600659 -1.99662112058069E-01 -4.36946093666132E-01 2.91505451921794E-02 8.48822779241689E-01 5.04636603835451E-01 -4.52199661388643E-02 -2.29529001547107E-01 6.07151975327814E-01 -5.39846387190611E-02 -3.71115417027917E-01 -8.03498860721244E-01 -2.30937013019215E-01 - 0.20915226996615 -3.88689442045788E-01 5.35309651223154E-01 -7.12067911586812E-01 2.23441778845601E-01 3.08571924720631E-01 7.09097021099525E-01 -5.46237062369990E-01 2.61436415545533E-01 6.98184654180600E-01 -4.55558302658638E-01 -5.77395919960821E-01 2.76835736365813E-01 - 0.05908643708107 -4.94815335265888E-01 5.14636024992932E-01 6.89400282270859E-01 1.16125137881740E-01 2.25432062925338E-01 5.58764229949121E-01 7.90208420745228E-01 -4.66382916398509E-02 6.96187285467859E-01 5.28503070786974E-01 -7.62088207077320E-02 -1.07770249007734E-01 - -Mn TZVP-MOLOPT-PBE-GTH-q15 TZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 1 - 7.84483957911887 1.84547840357355E-01 5.34950135182282E-02 7.47665568141734E-02 2.88479269059230E-01 -1.41644193234772E-01 1.73559764938431E-02 2.25160612027339E-02 2.38423000487411E-01 -3.81899295219044E-02 2.97248692790365E-01 5.20724047127872E-02 - 3.84362830743163 2.37228597432717E-01 1.14637694722424E-01 9.37427116740569E-02 1.82219385424144E-01 2.73084494087093E-01 -7.59800304299479E-02 -2.27593089996893E-03 3.76862718630841E-01 -9.47795760440491E-02 -5.88992767568201E-02 -1.02004736424756E-01 - 1.68083261404695 -6.88387993660475E-01 -4.91597327895646E-01 -4.95888273545769E-02 -3.15696721803340E-01 7.10399487584923E-01 -4.20529320874721E-01 1.54919359835941E-01 6.01640518399405E-01 -1.20438665925877E-01 5.32539739478340E-01 -4.55987553880697E-02 - 0.62762838600659 -1.99662112058069E-01 -4.36946093666132E-01 2.91505451921794E-02 8.48822779241689E-01 5.04636603835451E-01 -4.52199661388643E-02 -2.29529001547107E-01 6.07151975327814E-01 -5.39846387190611E-02 -3.71115417027917E-01 -8.03498860721244E-01 - 0.20915226996615 -3.88689442045788E-01 5.35309651223154E-01 -7.12067911586812E-01 2.23441778845601E-01 3.08571924720631E-01 7.09097021099525E-01 -5.46237062369990E-01 2.61436415545533E-01 6.98184654180600E-01 -4.55558302658638E-01 -5.77395919960821E-01 - 0.05908643708107 -4.94815335265888E-01 5.14636024992932E-01 6.89400282270859E-01 1.16125137881740E-01 2.25432062925338E-01 5.58764229949121E-01 7.90208420745228E-01 -4.66382916398509E-02 6.96187285467859E-01 5.28503070786974E-01 -7.62088207077320E-02 - -Mn DZVP-MOLOPT-PBE-GTH-q15 DZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 6 3 2 2 1 - 7.84483957911887 1.84547840357355E-01 5.34950135182282E-02 7.47665568141734E-02 -1.41644193234772E-01 1.73559764938431E-02 2.38423000487411E-01 -3.81899295219044E-02 5.20724047127872E-02 - 3.84362830743163 2.37228597432717E-01 1.14637694722424E-01 9.37427116740569E-02 2.73084494087093E-01 -7.59800304299479E-02 3.76862718630841E-01 -9.47795760440491E-02 -1.02004736424756E-01 - 1.68083261404695 -6.88387993660475E-01 -4.91597327895646E-01 -4.95888273545769E-02 7.10399487584923E-01 -4.20529320874721E-01 6.01640518399405E-01 -1.20438665925877E-01 -4.55987553880697E-02 - 0.62762838600659 -1.99662112058069E-01 -4.36946093666132E-01 2.91505451921794E-02 5.04636603835451E-01 -4.52199661388643E-02 6.07151975327814E-01 -5.39846387190611E-02 -8.03498860721244E-01 - 0.20915226996615 -3.88689442045788E-01 5.35309651223154E-01 -7.12067911586812E-01 3.08571924720631E-01 7.09097021099525E-01 2.61436415545533E-01 6.98184654180600E-01 -5.77395919960821E-01 - 0.05908643708107 -4.94815335265888E-01 5.14636024992932E-01 6.89400282270859E-01 2.25432062925338E-01 5.58764229949121E-01 -4.66382916398509E-02 6.96187285467859E-01 -7.62088207077320E-02 - -############################################################################################################################# -# Iron -############################################################################################################################# - -Fe TZV2P-MOLOPT-PBE-GTH-q16 TZV2P-MOLOPT-GGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 2 - 8.43104761335522 -1.79146379436825E-01 -4.76936872452124E-02 -4.01140952923715E-02 3.36584559647269E-01 -1.07414592649052E-01 -2.92678069498313E-02 2.58197543217107E-02 1.87833758037925E-01 -7.49839958517680E-02 5.38293460842007E-02 -3.19559322413517E-02 2.13738120076966E-02 - 4.91235622506683 -3.01481979984569E-01 -7.98704764114657E-02 -1.51913022631677E-01 2.72942509428693E-01 1.93370505146955E-01 1.47926873641713E-02 -6.39824118535861E-03 3.22029325756076E-01 -8.11304909855281E-02 1.27806520274664E-01 4.63023858707314E-02 -4.31222675323521E-02 - 2.20583190310894 6.94237497919697E-01 9.79133425900441E-02 1.95235907297239E-01 -4.08563651468864E-01 7.67363088245349E-01 1.37007305042960E-02 2.95020118924704E-02 5.40824382984301E-01 -3.60923877130243E-01 3.71115088426551E-01 -1.27278103345269E-01 1.23464653142836E-01 - 0.87239412493975 6.23725236813312E-01 -2.26214105587703E-01 -3.85779918474394E-01 6.20282335568295E-01 5.97224482831072E-01 -3.63352353140361E-02 9.25437757256790E-02 5.72085974464571E-01 -1.36820977977904E-01 1.68523249738004E-02 -4.47303360116473E-01 4.33297274672276E-01 - 0.30308466691437 7.50033748960948E-02 2.98115971717021E-01 7.97470670068009E-01 5.05083840616747E-01 5.64213945312189E-02 7.03040306017574E-01 -7.03948563985730E-01 4.64263087412804E-01 3.89397135904503E-01 -7.47525183509293E-01 -5.40829270812077E-01 5.31805832758338E-01 - 0.09488269803889 1.97689068446640E-02 9.17449204249466E-01 -3.90398025480121E-01 7.36824374055821E-02 -4.86146806028915E-02 7.09331333475360E-01 7.03074749175122E-01 1.60318442329450E-01 8.28962658537984E-01 5.32882337087615E-01 6.98611906373979E-01 7.15455196104715E-01 - -Fe TZVP-MOLOPT-PBE-GTH-q16 TZVP-MOLOPT-GGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 1 - 8.43104761335522 -1.79146379436825E-01 -4.76936872452124E-02 -4.01140952923715E-02 3.36584559647269E-01 -1.07414592649052E-01 -2.92678069498313E-02 2.58197543217107E-02 1.87833758037925E-01 -7.49839958517680E-02 5.38293460842007E-02 -3.19559322413517E-02 - 4.91235622506683 -3.01481979984569E-01 -7.98704764114657E-02 -1.51913022631677E-01 2.72942509428693E-01 1.93370505146955E-01 1.47926873641713E-02 -6.39824118535861E-03 3.22029325756076E-01 -8.11304909855281E-02 1.27806520274664E-01 4.63023858707314E-02 - 2.20583190310894 6.94237497919697E-01 9.79133425900441E-02 1.95235907297239E-01 -4.08563651468864E-01 7.67363088245349E-01 1.37007305042960E-02 2.95020118924704E-02 5.40824382984301E-01 -3.60923877130243E-01 3.71115088426551E-01 -1.27278103345269E-01 - 0.87239412493975 6.23725236813312E-01 -2.26214105587703E-01 -3.85779918474394E-01 6.20282335568295E-01 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-############################################################################################################################# -# Cobalt -############################################################################################################################# - -Co TZV2P-MOLOPT-PBE-GTH-q17 TZV2P-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 2 - 15.00154284460954 -2.53503186716526E-01 -1.19032703639895E-01 9.13017977384246E-01 2.12784770458285E-02 1.27816301375461E-02 9.71288412335750E-03 -2.09838203199632E-02 1.86472101094259E-02 -5.95783807490221E-02 -4.65052477077746E-01 -6.47920196934969E-03 -1.49292740458480E-01 - 6.41468577143799 3.92226248359236E-01 1.71959343853661E-01 1.22869268595973E-01 8.04848071658007E-01 -5.37474875200477E-02 -5.35804372749676E-02 4.71023586250340E-02 4.16854714585579E-01 -2.51635132332927E-01 4.26846691808978E-01 2.61678503246504E-03 1.63448331623777E-01 - 2.35197007042779 -5.39425443349975E-01 -3.59007640517106E-01 -3.77128919891866E-01 2.96834414424556E-01 -8.00535998145371E-01 -2.95729424947171E-01 7.63986129042147E-02 5.83501337241014E-01 -3.88562862028824E-01 -3.22797432427850E-01 -4.02559297174249E-02 3.99943848497942E-02 - 0.84393804193608 -2.31302495003818E-01 -6.26435374724902E-01 7.90756201828736E-02 2.10679408390788E-01 -4.61652928929955E-01 -2.35459836302695E-01 -8.23429003381361E-02 5.46673933100044E-01 -5.79262747370876E-02 2.18403733210909E-01 -3.00356815098012E-01 -2.01421506599197E-01 - 0.30095668687951 -3.96125717936588E-01 3.97762924261859E-01 -4.07754876546612E-02 4.46158584638665E-01 -3.23674360971427E-01 7.52761259065065E-01 -5.70468911961040E-01 4.12356412119511E-01 7.28408820755284E-01 -4.08897373399565E-01 -9.30449583407586E-01 -1.43724668030757E-01 - 0.09303673844269 -5.29621059705446E-01 5.26059018506347E-01 3.40514241741052E-02 -1.42171876999492E-01 -1.95451872464388E-01 5.36179126955658E-01 8.11966234700028E-01 1.28531778847533E-01 4.98211015048909E-01 5.31443938924931E-01 -2.05864005744930E-01 9.42427379799126E-01 - -Co TZVP-MOLOPT-PBE-GTH-q17 TZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 1 - 15.00154284460954 -2.53503186716526E-01 -1.19032703639895E-01 9.13017977384246E-01 2.12784770458285E-02 1.27816301375461E-02 9.71288412335750E-03 -2.09838203199632E-02 1.86472101094259E-02 -5.95783807490221E-02 -4.65052477077746E-01 -6.47920196934969E-03 - 6.41468577143799 3.92226248359236E-01 1.71959343853661E-01 1.22869268595973E-01 8.04848071658007E-01 -5.37474875200477E-02 -5.35804372749676E-02 4.71023586250340E-02 4.16854714585579E-01 -2.51635132332927E-01 4.26846691808978E-01 2.61678503246504E-03 - 2.35197007042779 -5.39425443349975E-01 -3.59007640517106E-01 -3.77128919891866E-01 2.96834414424556E-01 -8.00535998145371E-01 -2.95729424947171E-01 7.63986129042147E-02 5.83501337241014E-01 -3.88562862028824E-01 -3.22797432427850E-01 -4.02559297174249E-02 - 0.84393804193608 -2.31302495003818E-01 -6.26435374724902E-01 7.90756201828736E-02 2.10679408390788E-01 -4.61652928929955E-01 -2.35459836302695E-01 -8.23429003381361E-02 5.46673933100044E-01 -5.79262747370876E-02 2.18403733210909E-01 -3.00356815098012E-01 - 0.30095668687951 -3.96125717936588E-01 3.97762924261859E-01 -4.07754876546612E-02 4.46158584638665E-01 -3.23674360971427E-01 7.52761259065065E-01 -5.70468911961040E-01 4.12356412119511E-01 7.28408820755284E-01 -4.08897373399565E-01 -9.30449583407586E-01 - 0.09303673844269 -5.29621059705446E-01 5.26059018506347E-01 3.40514241741052E-02 -1.42171876999492E-01 -1.95451872464388E-01 5.36179126955658E-01 8.11966234700028E-01 1.28531778847533E-01 4.98211015048909E-01 5.31443938924931E-01 -2.05864005744930E-01 - -Co DZVP-MOLOPT-PBE-GTH-q17 DZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 6 3 2 2 1 - 15.00154284460954 -2.53503186716526E-01 -1.19032703639895E-01 9.13017977384246E-01 1.27816301375461E-02 9.71288412335750E-03 1.86472101094259E-02 -5.95783807490221E-02 -6.47920196934969E-03 - 6.41468577143799 3.92226248359236E-01 1.71959343853661E-01 1.22869268595973E-01 -5.37474875200477E-02 -5.35804372749676E-02 4.16854714585579E-01 -2.51635132332927E-01 2.61678503246504E-03 - 2.35197007042779 -5.39425443349975E-01 -3.59007640517106E-01 -3.77128919891866E-01 -8.00535998145371E-01 -2.95729424947171E-01 5.83501337241014E-01 -3.88562862028824E-01 -4.02559297174249E-02 - 0.84393804193608 -2.31302495003818E-01 -6.26435374724902E-01 7.90756201828736E-02 -4.61652928929955E-01 -2.35459836302695E-01 5.46673933100044E-01 -5.79262747370876E-02 -3.00356815098012E-01 - 0.30095668687951 -3.96125717936588E-01 3.97762924261859E-01 -4.07754876546612E-02 -3.23674360971427E-01 7.52761259065065E-01 4.12356412119511E-01 7.28408820755284E-01 -9.30449583407586E-01 - 0.09303673844269 -5.29621059705446E-01 5.26059018506347E-01 3.40514241741052E-02 -1.95451872464388E-01 5.36179126955658E-01 1.28531778847533E-01 4.98211015048909E-01 -2.05864005744930E-01 - -############################################################################################################################# -# Nickel -############################################################################################################################# - -Ni TZV2P-MOLOPT-PBE-GTH-q18 TZV2P-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 2 - 11.73669475001206 -1.25248764981890E-01 8.30852865231855E-02 -1.68389499959926E-02 -2.05732488144391E-01 -1.20110369248195E-01 -8.02824487074884E-03 1.84693979322493E-02 8.91846936067260E-02 -6.40356187911476E-02 -1.49228433978196E-01 -5.08464031347545E-02 1.99503561865592E-02 - 6.03381109729921 -2.93699819710887E-01 8.93174728179913E-02 1.33230223166965E-02 5.53100745100488E-01 2.40355180619875E-01 -1.47711447178939E-02 -1.05405303397934E-02 4.44486248882585E-01 -1.14698371354562E-01 1.03034921356497E-01 5.74577300961359E-02 -1.74983392043087E-01 - 2.29436668814689 7.95451988398680E-01 -2.25311567200343E-01 -1.41161551725747E-01 -2.28801493621179E-01 8.40829582079070E-01 -2.17003970541662E-01 1.89230058267147E-03 6.17091792830900E-01 -3.83209176847183E-01 2.47591521094650E-01 8.36887006585648E-04 -2.03991619974310E-01 - 0.76967963004694 3.76653283815897E-01 1.91383674509695E-02 -3.60506265331783E-01 7.30340133668595E-01 4.25774624429205E-01 -2.09417609699002E-02 1.54001708861619E-02 5.64527395226885E-01 6.86968810847801E-02 -1.72038112257578E-01 3.80672513989861E-01 -7.01661212250431E-01 - 0.23328055211468 1.11775897814720E-01 -5.33878650145504E-01 7.82170086755282E-01 2.52755851555288E-01 1.84452336909370E-01 8.98705306726655E-01 -3.88761019962674E-01 3.06312143924184E-01 7.77625549694363E-01 -3.82677660011146E-01 8.57024706543877E-01 6.54036110298190E-02 - 0.05675177430974 3.33088200606544E-01 8.05581300495871E-01 4.87706419063277E-01 4.60581617677195E-02 7.41741521679034E-02 3.80153721073463E-01 9.20962486669755E-01 3.40216802087555E-02 4.75892522431813E-01 8.54267999292234E-01 3.38688118519998E-01 6.56326234173904E-01 - -Ni TZVP-MOLOPT-PBE-GTH-q18 TZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 1 - 11.73669475001206 -1.25248764981890E-01 8.30852865231855E-02 -1.68389499959926E-02 -2.05732488144391E-01 -1.20110369248195E-01 -8.02824487074884E-03 1.84693979322493E-02 8.91846936067260E-02 -6.40356187911476E-02 -1.49228433978196E-01 -5.08464031347545E-02 - 6.03381109729921 -2.93699819710887E-01 8.93174728179913E-02 1.33230223166965E-02 5.53100745100488E-01 2.40355180619875E-01 -1.47711447178939E-02 -1.05405303397934E-02 4.44486248882585E-01 -1.14698371354562E-01 1.03034921356497E-01 5.74577300961359E-02 - 2.29436668814689 7.95451988398680E-01 -2.25311567200343E-01 -1.41161551725747E-01 -2.28801493621179E-01 8.40829582079070E-01 -2.17003970541662E-01 1.89230058267147E-03 6.17091792830900E-01 -3.83209176847183E-01 2.47591521094650E-01 8.36887006585648E-04 - 0.76967963004694 3.76653283815897E-01 1.91383674509695E-02 -3.60506265331783E-01 7.30340133668595E-01 4.25774624429205E-01 -2.09417609699002E-02 1.54001708861619E-02 5.64527395226885E-01 6.86968810847801E-02 -1.72038112257578E-01 3.80672513989861E-01 - 0.23328055211468 1.11775897814720E-01 -5.33878650145504E-01 7.82170086755282E-01 2.52755851555288E-01 1.84452336909370E-01 8.98705306726655E-01 -3.88761019962674E-01 3.06312143924184E-01 7.77625549694363E-01 -3.82677660011146E-01 8.57024706543877E-01 - 0.05675177430974 3.33088200606544E-01 8.05581300495871E-01 4.87706419063277E-01 4.60581617677195E-02 7.41741521679034E-02 3.80153721073463E-01 9.20962486669755E-01 3.40216802087555E-02 4.75892522431813E-01 8.54267999292234E-01 3.38688118519998E-01 - -Ni DZVP-MOLOPT-PBE-GTH-q18 DZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 3 2 2 1 - 11.73669475001206 -1.25248764981890E-01 8.30852865231855E-02 -1.68389499959926E-02 -1.20110369248195E-01 -8.02824487074884E-03 8.91846936067260E-02 -6.40356187911476E-02 -5.08464031347545E-02 - 6.03381109729921 -2.93699819710887E-01 8.93174728179913E-02 1.33230223166965E-02 2.40355180619875E-01 -1.47711447178939E-02 4.44486248882585E-01 -1.14698371354562E-01 5.74577300961359E-02 - 2.29436668814689 7.95451988398680E-01 -2.25311567200343E-01 -1.41161551725747E-01 8.40829582079070E-01 -2.17003970541662E-01 6.17091792830900E-01 -3.83209176847183E-01 8.36887006585648E-04 - 0.76967963004694 3.76653283815897E-01 1.91383674509695E-02 -3.60506265331783E-01 4.25774624429205E-01 -2.09417609699002E-02 5.64527395226885E-01 6.86968810847801E-02 3.80672513989861E-01 - 0.23328055211468 1.11775897814720E-01 -5.33878650145504E-01 7.82170086755282E-01 1.84452336909370E-01 8.98705306726655E-01 3.06312143924184E-01 7.77625549694363E-01 8.57024706543877E-01 - 0.05675177430974 3.33088200606544E-01 8.05581300495871E-01 4.87706419063277E-01 7.41741521679034E-02 3.80153721073463E-01 3.40216802087555E-02 4.75892522431813E-01 3.38688118519998E-01 - -############################################################################################################################# -# Copper -############################################################################################################################# - -Cu TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 3 3 3 2 - 5.66855211121182 7.29964987458961E-03 -1.08690939722321E-02 1.95976796094460E-02 -1.47474373328779E-03 2.76943263257197E-03 7.80064898488092E-03 4.71438080644581E-01 -5.58831201414316E-02 7.75278900055004E-02 -4.89109551442600E-03 9.87330089300998E-03 - 2.49289586864896 -7.14714455670700E-02 7.06737440703453E-02 -1.15074570465195E-01 4.23201757882215E-04 -2.01198485248930E-02 6.88562048416890E-02 6.14295458081129E-01 -1.75624477766088E-01 1.31999302754902E-01 6.92724895391264E-03 -5.18822154228940E-02 - 0.92031936392706 5.09970022580419E-01 -3.95548229895444E-01 4.49417966797028E-01 -1.26227203740117E-01 4.38770029230753E-01 -8.20172779333925E-01 5.16829809034905E-01 -1.64662604783695E-01 1.84178019180144E-01 -2.90212821585513E-01 -2.55939757476759E-01 - 0.34839806900614 -2.79029926186879E-01 6.06739907992440E-01 -1.15044599616362E-01 3.63910335816692E-01 -6.70404020434377E-01 -1.55913089963884E-01 3.38100720367950E-01 6.87044070960434E-01 -6.36032586350961E-01 -7.88115024275014E-01 -3.78116252525148E-01 - 0.13206837570391 -7.34144369547825E-01 -2.06436023334473E-01 6.45719493412530E-01 6.44309413615408E-01 -1.33185000132628E-01 -4.24674196518240E-01 1.35672888867783E-01 -2.08484972891141E-01 -1.09590541550674E-01 -3.28293627508129E-01 -3.55465281852817E-02 - 0.05101856451598 -3.43428986259110E-01 -6.53972120843892E-01 -5.95154048320584E-01 6.60680699036604E-01 5.82999647094378E-01 3.43303830679735E-01 2.35572686221583E-02 6.50710232680561E-01 7.25325120133538E-01 -4.32206676537420E-01 8.87395142033885E-01 - -Cu TZVP-MOLOPT-PBE-GTH-q11 TZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 3 3 3 1 - 5.66855211121182 7.29964987458961E-03 -1.08690939722321E-02 1.95976796094460E-02 -1.47474373328779E-03 2.76943263257197E-03 7.80064898488092E-03 4.71438080644581E-01 -5.58831201414316E-02 7.75278900055004E-02 -4.89109551442600E-03 - 2.49289586864896 -7.14714455670700E-02 7.06737440703453E-02 -1.15074570465195E-01 4.23201757882215E-04 -2.01198485248930E-02 6.88562048416890E-02 6.14295458081129E-01 -1.75624477766088E-01 1.31999302754902E-01 6.92724895391264E-03 - 0.92031936392706 5.09970022580419E-01 -3.95548229895444E-01 4.49417966797028E-01 -1.26227203740117E-01 4.38770029230753E-01 -8.20172779333925E-01 5.16829809034905E-01 -1.64662604783695E-01 1.84178019180144E-01 -2.90212821585513E-01 - 0.34839806900614 -2.79029926186879E-01 6.06739907992440E-01 -1.15044599616362E-01 3.63910335816692E-01 -6.70404020434377E-01 -1.55913089963884E-01 3.38100720367950E-01 6.87044070960434E-01 -6.36032586350961E-01 -7.88115024275014E-01 - 0.13206837570391 -7.34144369547825E-01 -2.06436023334473E-01 6.45719493412530E-01 6.44309413615408E-01 -1.33185000132628E-01 -4.24674196518240E-01 1.35672888867783E-01 -2.08484972891141E-01 -1.09590541550674E-01 -3.28293627508129E-01 - 0.05101856451598 -3.43428986259110E-01 -6.53972120843892E-01 -5.95154048320584E-01 6.60680699036604E-01 5.82999647094378E-01 3.43303830679735E-01 2.35572686221583E-02 6.50710232680561E-01 7.25325120133538E-01 -4.32206676537420E-01 - -Cu DZVP-MOLOPT-PBE-GTH-q11 DZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 2 2 2 1 - 5.66855211121182 7.29964987458961E-03 -1.08690939722321E-02 -1.47474373328779E-03 2.76943263257197E-03 4.71438080644581E-01 -5.58831201414316E-02 -4.89109551442600E-03 - 2.49289586864896 -7.14714455670700E-02 7.06737440703453E-02 4.23201757882215E-04 -2.01198485248930E-02 6.14295458081129E-01 -1.75624477766088E-01 6.92724895391264E-03 - 0.92031936392706 5.09970022580419E-01 -3.95548229895444E-01 -1.26227203740117E-01 4.38770029230753E-01 5.16829809034905E-01 -1.64662604783695E-01 -2.90212821585513E-01 - 0.34839806900614 -2.79029926186879E-01 6.06739907992440E-01 3.63910335816692E-01 -6.70404020434377E-01 3.38100720367950E-01 6.87044070960434E-01 -7.88115024275014E-01 - 0.13206837570391 -7.34144369547825E-01 -2.06436023334473E-01 6.44309413615408E-01 -1.33185000132628E-01 1.35672888867783E-01 -2.08484972891141E-01 -3.28293627508129E-01 - 0.05101856451598 -3.43428986259110E-01 -6.53972120843892E-01 6.60680699036604E-01 5.82999647094378E-01 2.35572686221583E-02 6.50710232680561E-01 -4.32206676537420E-01 - -############################################################################################################################# -# Zink -############################################################################################################################# - -Zn TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 2 - 6.10427458848288 7.49909695305268E-03 -9.12126041559537E-03 -7.43764302387416E-02 2.45842807258181E-03 9.35763491923062E-04 3.48961359626138E-02 5.31992074290442E-01 -7.50377227211381E-02 -1.08559457188418E-02 -2.14414815960972E-03 2.26256803750229E-03 - 2.63826692509282 -3.45087021233414E-02 8.88260299214771E-02 -1.54055380301833E-03 -2.05950597817278E-02 -1.57363307189664E-02 5.02191485996028E-01 6.22085055348712E-01 -1.81401955611697E-01 6.62164284711664E-02 6.57367315187120E-03 -2.51763081939994E-03 - 1.00068434623271 2.84011527066234E-01 -4.58715131760198E-01 3.21770831405044E-01 -5.27609919563166E-02 -2.19777611860460E-01 3.63752282632720E-01 5.08895210426292E-01 -1.49994614187037E-01 6.88217017680766E-04 1.23016435885474E-01 -7.63724111595328E-02 - 0.37691081428357 -8.16675405889788E-02 4.45143863749929E-01 8.84973613106919E-01 1.85391191331405E-01 5.36092973664801E-01 6.87824011103281E-01 2.60619445318788E-01 7.62585987256796E-01 -7.23765744650608E-02 6.02174174921024E-01 -1.02151759247959E-01 - 0.13919291701003 -7.21723036541714E-01 3.51833659529384E-01 -1.99758605733548E-01 -1.84834950984729E-02 8.08951786262653E-01 -3.60233920515155E-01 5.51897887937550E-02 5.72477028397246E-01 -1.78540233017722E-01 7.47452720102899E-01 -2.30388564270979E-01 - 0.04797928382421 -6.24929305486078E-01 -6.77987598337160E-01 2.60475543795772E-01 -9.80853987073230E-01 9.82375928898793E-02 1.06770315291939E-01 -7.20232905042355E-03 1.72328031326871E-01 9.78969905596229E-01 2.52031427050197E-01 9.64697841124524E-01 - -Zn TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 1 - 6.10427458848288 7.49909695305268E-03 -9.12126041559537E-03 -7.43764302387416E-02 2.45842807258181E-03 9.35763491923062E-04 3.48961359626138E-02 5.31992074290442E-01 -7.50377227211381E-02 -1.08559457188418E-02 -2.14414815960972E-03 - 2.63826692509282 -3.45087021233414E-02 8.88260299214771E-02 -1.54055380301833E-03 -2.05950597817278E-02 -1.57363307189664E-02 5.02191485996028E-01 6.22085055348712E-01 -1.81401955611697E-01 6.62164284711664E-02 6.57367315187120E-03 - 1.00068434623271 2.84011527066234E-01 -4.58715131760198E-01 3.21770831405044E-01 -5.27609919563166E-02 -2.19777611860460E-01 3.63752282632720E-01 5.08895210426292E-01 -1.49994614187037E-01 6.88217017680766E-04 1.23016435885474E-01 - 0.37691081428357 -8.16675405889788E-02 4.45143863749929E-01 8.84973613106919E-01 1.85391191331405E-01 5.36092973664801E-01 6.87824011103281E-01 2.60619445318788E-01 7.62585987256796E-01 -7.23765744650608E-02 6.02174174921024E-01 - 0.13919291701003 -7.21723036541714E-01 3.51833659529384E-01 -1.99758605733548E-01 -1.84834950984729E-02 8.08951786262653E-01 -3.60233920515155E-01 5.51897887937550E-02 5.72477028397246E-01 -1.78540233017722E-01 7.47452720102899E-01 - 0.04797928382421 -6.24929305486078E-01 -6.77987598337160E-01 2.60475543795772E-01 -9.80853987073230E-01 9.82375928898793E-02 1.06770315291939E-01 -7.20232905042355E-03 1.72328031326871E-01 9.78969905596229E-01 2.52031427050197E-01 - -Zn DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 2 2 2 1 - 6.10427458848288 7.49909695305268E-03 -9.12126041559537E-03 2.45842807258181E-03 9.35763491923062E-04 5.31992074290442E-01 -7.50377227211381E-02 -2.14414815960972E-03 - 2.63826692509282 -3.45087021233414E-02 8.88260299214771E-02 -2.05950597817278E-02 -1.57363307189664E-02 6.22085055348712E-01 -1.81401955611697E-01 6.57367315187120E-03 - 1.00068434623271 2.84011527066234E-01 -4.58715131760198E-01 -5.27609919563166E-02 -2.19777611860460E-01 5.08895210426292E-01 -1.49994614187037E-01 1.23016435885474E-01 - 0.37691081428357 -8.16675405889788E-02 4.45143863749929E-01 1.85391191331405E-01 5.36092973664801E-01 2.60619445318788E-01 7.62585987256796E-01 6.02174174921024E-01 - 0.13919291701003 -7.21723036541714E-01 3.51833659529384E-01 -1.84834950984729E-02 8.08951786262653E-01 5.51897887937550E-02 5.72477028397246E-01 7.47452720102899E-01 - 0.04797928382421 -6.24929305486078E-01 -6.77987598337160E-01 -9.80853987073230E-01 9.82375928898793E-02 -7.20232905042355E-03 1.72328031326871E-01 2.52031427050197E-01 - -############################################################################################################################# -# Gallium -############################################################################################################################# - -Ga TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 6.93181143582740 -5.25922004285201E-03 6.86030052979046E-03 5.45799305734851E-02 -2.51331077687526E-03 5.10623534859551E-04 -4.63336793644087E-02 -4.92181309641249E-01 -1.49915748612712E-01 2.40399897901210E-02 3.13911188209039E-05 -2.95156776349542E-02 - 3.01656447397946 -1.48615548285917E-02 -4.82983759170633E-02 1.28377511672657E-01 2.02987429358091E-02 -2.13010036960508E-02 -2.97785043248825E-03 -6.10380904630582E-01 -2.58289780414473E-01 3.77259928710156E-02 5.55521291693774E-04 6.07914735504901E-02 - 1.10154483600156 4.01248950871096E-01 3.52468529188874E-01 -6.57157294197949E-01 1.33450451355874E-01 -1.72653030419605E-01 -6.01146571022102E-01 -4.80974524787380E-01 -2.30702268754674E-01 6.82505157354741E-02 1.31822285722899E-01 -1.64525199102859E-01 - 0.40429913834530 -2.68052946527183E-01 -4.34387846771425E-01 2.43586467146430E-01 -3.62845354157947E-01 5.18953771543878E-01 5.10989913650521E-01 -3.63556802820521E-01 6.94523681159656E-01 -3.27808046143358E-01 8.93294520205134E-01 -1.35090252899644E-01 - 0.15745703748705 -8.26716943904166E-01 2.37442900862471E-02 -5.51120705488657E-01 -7.36191953337155E-01 3.01123009465079E-01 -5.55534790812524E-01 -1.38575446856837E-01 5.57839790724372E-01 3.35789566698670E-02 4.07171709684337E-01 2.08843999972343E-02 - 0.05692267130844 -2.88855442630589E-01 8.27121240422123E-01 4.30831913119916E-01 -5.55101142265710E-01 -7.80864171135513E-01 2.58336073857382E-01 -4.97947071392160E-02 2.53060753645856E-01 9.40614179144279E-01 1.37326888851730E-01 9.74514825841937E-01 - -Ga TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 6.93181143582740 -5.25922004285201E-03 6.86030052979046E-03 5.45799305734851E-02 -2.51331077687526E-03 5.10623534859551E-04 -4.63336793644087E-02 -4.92181309641249E-01 -1.49915748612712E-01 2.40399897901210E-02 3.13911188209039E-05 - 3.01656447397946 -1.48615548285917E-02 -4.82983759170633E-02 1.28377511672657E-01 2.02987429358091E-02 -2.13010036960508E-02 -2.97785043248825E-03 -6.10380904630582E-01 -2.58289780414473E-01 3.77259928710156E-02 5.55521291693774E-04 - 1.10154483600156 4.01248950871096E-01 3.52468529188874E-01 -6.57157294197949E-01 1.33450451355874E-01 -1.72653030419605E-01 -6.01146571022102E-01 -4.80974524787380E-01 -2.30702268754674E-01 6.82505157354741E-02 1.31822285722899E-01 - 0.40429913834530 -2.68052946527183E-01 -4.34387846771425E-01 2.43586467146430E-01 -3.62845354157947E-01 5.18953771543878E-01 5.10989913650521E-01 -3.63556802820521E-01 6.94523681159656E-01 -3.27808046143358E-01 8.93294520205134E-01 - 0.15745703748705 -8.26716943904166E-01 2.37442900862471E-02 -5.51120705488657E-01 -7.36191953337155E-01 3.01123009465079E-01 -5.55534790812524E-01 -1.38575446856837E-01 5.57839790724372E-01 3.35789566698670E-02 4.07171709684337E-01 - 0.05692267130844 -2.88855442630589E-01 8.27121240422123E-01 4.30831913119916E-01 -5.55101142265710E-01 -7.80864171135513E-01 2.58336073857382E-01 -4.97947071392160E-02 2.53060753645856E-01 9.40614179144279E-01 1.37326888851730E-01 - -Ga DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 6.93181143582740 -5.25922004285201E-03 6.86030052979046E-03 -2.51331077687526E-03 5.10623534859551E-04 -4.92181309641249E-01 -1.49915748612712E-01 3.13911188209039E-05 - 3.01656447397946 -1.48615548285917E-02 -4.82983759170633E-02 2.02987429358091E-02 -2.13010036960508E-02 -6.10380904630582E-01 -2.58289780414473E-01 5.55521291693774E-04 - 1.10154483600156 4.01248950871096E-01 3.52468529188874E-01 1.33450451355874E-01 -1.72653030419605E-01 -4.80974524787380E-01 -2.30702268754674E-01 1.31822285722899E-01 - 0.40429913834530 -2.68052946527183E-01 -4.34387846771425E-01 -3.62845354157947E-01 5.18953771543878E-01 -3.63556802820521E-01 6.94523681159656E-01 8.93294520205134E-01 - 0.15745703748705 -8.26716943904166E-01 2.37442900862471E-02 -7.36191953337155E-01 3.01123009465079E-01 -1.38575446856837E-01 5.57839790724372E-01 4.07171709684337E-01 - 0.05692267130844 -2.88855442630589E-01 8.27121240422123E-01 -5.55101142265710E-01 -7.80864171135513E-01 -4.97947071392160E-02 2.53060753645856E-01 1.37326888851730E-01 - -############################################################################################################################# -# Germanium -############################################################################################################################# - -Ge TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 2.75634750692346 -1.35663467982335E-01 7.42577083943597E-02 -1.69022546566502E-01 2.55337916519758E-02 -3.66030626613527E-02 -9.87638651632261E-01 -9.13350282127073E-02 2.37342867284996E-02 -2.14256821840771E-01 - 1.59915059348334 4.57537963962234E-01 -2.43935712531876E-01 8.24780370035615E-01 7.66427811503873E-02 1.10474344837071E-02 1.51494766518110E-01 1.68603306822173E-01 -5.42081305680488E-02 3.54549390191582E-01 - 0.28646377847345 -7.18038148621085E-01 4.38573211544919E-01 5.38961191892647E-01 -9.64496014019312E-01 2.51993255279016E-01 -2.27592226597499E-02 9.52370529312863E-01 -2.29973919719110E-01 9.05149567293392E-01 - 0.08261929458830 -5.06631673025982E-01 -8.61762553729715E-01 2.62593524243381E-02 -2.51438558145459E-01 -9.66973406712419E-01 3.31850463847305E-02 2.37110127253874E-01 9.71395984376524E-01 9.53572495306684E-02 - -Ge TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 2.75634750692346 -1.35663467982335E-01 7.42577083943597E-02 -1.69022546566502E-01 2.55337916519758E-02 -3.66030626613527E-02 -9.87638651632261E-01 -9.13350282127073E-02 - 1.59915059348334 4.57537963962234E-01 -2.43935712531876E-01 8.24780370035615E-01 7.66427811503873E-02 1.10474344837071E-02 1.51494766518110E-01 1.68603306822173E-01 - 0.28646377847345 -7.18038148621085E-01 4.38573211544919E-01 5.38961191892647E-01 -9.64496014019312E-01 2.51993255279016E-01 -2.27592226597499E-02 9.52370529312863E-01 - 0.08261929458830 -5.06631673025982E-01 -8.61762553729715E-01 2.62593524243381E-02 -2.51438558145459E-01 -9.66973406712419E-01 3.31850463847305E-02 2.37110127253874E-01 - -Ge DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 2.75634750692346 -1.35663467982335E-01 7.42577083943597E-02 2.55337916519758E-02 -3.66030626613527E-02 -9.13350282127073E-02 - 1.59915059348334 4.57537963962234E-01 -2.43935712531876E-01 7.66427811503873E-02 1.10474344837071E-02 1.68603306822173E-01 - 0.28646377847345 -7.18038148621085E-01 4.38573211544919E-01 -9.64496014019312E-01 2.51993255279016E-01 9.52370529312863E-01 - 0.08261929458830 -5.06631673025982E-01 -8.61762553729715E-01 -2.51438558145459E-01 -9.66973406712419E-01 2.37110127253874E-01 - -############################################################################################################################# -# Arsenium -############################################################################################################################# - -As TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.10333649844658 6.02184096879163E-01 3.33145762583070E-01 -5.71195486465517E-02 4.20377397176943E-01 -3.62456670608958E-01 -8.08047994224915E-01 -1.63783129704932E-01 4.38813528132787E-01 -3.72819079686228E-01 - 0.93911793500171 -4.17357749839229E-01 -3.30700428387853E-01 -7.21347814553370E-01 -4.65711785179419E-01 3.86417328994040E-01 -2.29375625890453E-01 2.81284501066489E-01 -6.86757887801859E-01 6.00599550536142E-01 - 0.25089442861435 -3.99660531082349E-01 -2.98224175306221E-01 6.90015435249904E-01 -4.96897397540948E-01 2.91999257304023E-01 -5.39445249541657E-01 9.30667058464020E-01 1.86282846530404E-01 7.07269974532144E-01 - 0.08474149196651 5.50870476618539E-01 -8.31091733083635E-01 1.65344101309164E-02 -5.99573476235208E-01 -7.96268323819352E-01 5.86863188775272E-02 1.67071667776921E-01 5.48730345577967E-01 -7.43618470706156E-03 - -As TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.10333649844658 6.02184096879163E-01 3.33145762583070E-01 -5.71195486465517E-02 4.20377397176943E-01 -3.62456670608958E-01 -8.08047994224915E-01 -1.63783129704932E-01 - 0.93911793500171 -4.17357749839229E-01 -3.30700428387853E-01 -7.21347814553370E-01 -4.65711785179419E-01 3.86417328994040E-01 -2.29375625890453E-01 2.81284501066489E-01 - 0.25089442861435 -3.99660531082349E-01 -2.98224175306221E-01 6.90015435249904E-01 -4.96897397540948E-01 2.91999257304023E-01 -5.39445249541657E-01 9.30667058464020E-01 - 0.08474149196651 5.50870476618539E-01 -8.31091733083635E-01 1.65344101309164E-02 -5.99573476235208E-01 -7.96268323819352E-01 5.86863188775272E-02 1.67071667776921E-01 - -As DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.10333649844658 6.02184096879163E-01 3.33145762583070E-01 4.20377397176943E-01 -3.62456670608958E-01 -1.63783129704932E-01 - 0.93911793500171 -4.17357749839229E-01 -3.30700428387853E-01 -4.65711785179419E-01 3.86417328994040E-01 2.81284501066489E-01 - 0.25089442861435 -3.99660531082349E-01 -2.98224175306221E-01 -4.96897397540948E-01 2.91999257304023E-01 9.30667058464020E-01 - 0.08474149196651 5.50870476618539E-01 -8.31091733083635E-01 -5.99573476235208E-01 -7.96268323819352E-01 1.67071667776921E-01 - -############################################################################################################################# -# Selenium -############################################################################################################################# - -Se TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.24306159868882 5.34735306517114E-01 4.23766574856183E-01 -3.55088369710332E-01 1.61199885108758E-01 5.98353664982439E-01 1.87699879356297E-01 3.65360762593714E-01 4.23095256449209E-01 -4.69798856224675E-01 - 1.07956022543905 -4.99920482019908E-01 -2.54828649692779E-01 -8.16916388916878E-01 -1.95400759619666E-01 -6.39182416066670E-01 -3.83121224211306E-01 -5.17959844602224E-01 -5.59771263162416E-01 6.84757912996447E-01 - 0.27773101440429 -2.87243581782732E-01 -4.12731845028022E-01 4.27212904340740E-01 -2.90045738476666E-01 -3.37334593136064E-01 8.89147448347142E-01 -7.62600486996392E-01 4.96363433111005E-01 5.53601985733711E-01 - 0.09112697663449 -6.17761109447380E-01 7.64942268037385E-01 1.55077392227932E-01 -9.22879520724404E-01 3.45867175179986E-01 -1.65540623250696E-01 -1.29110842958465E-01 5.11145653584170E-01 -6.26137099238663E-02 - -Se TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.24306159868882 5.34735306517114E-01 4.23766574856183E-01 -3.55088369710332E-01 1.61199885108758E-01 5.98353664982439E-01 1.87699879356297E-01 3.65360762593714E-01 - 1.07956022543905 -4.99920482019908E-01 -2.54828649692779E-01 -8.16916388916878E-01 -1.95400759619666E-01 -6.39182416066670E-01 -3.83121224211306E-01 -5.17959844602224E-01 - 0.27773101440429 -2.87243581782732E-01 -4.12731845028022E-01 4.27212904340740E-01 -2.90045738476666E-01 -3.37334593136064E-01 8.89147448347142E-01 -7.62600486996392E-01 - 0.09112697663449 -6.17761109447380E-01 7.64942268037385E-01 1.55077392227932E-01 -9.22879520724404E-01 3.45867175179986E-01 -1.65540623250696E-01 -1.29110842958465E-01 - -Se DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.24306159868882 5.34735306517114E-01 4.23766574856183E-01 1.61199885108758E-01 5.98353664982439E-01 3.65360762593714E-01 - 1.07956022543905 -4.99920482019908E-01 -2.54828649692779E-01 -1.95400759619666E-01 -6.39182416066670E-01 -5.17959844602224E-01 - 0.27773101440429 -2.87243581782732E-01 -4.12731845028022E-01 -2.90045738476666E-01 -3.37334593136064E-01 -7.62600486996392E-01 - 0.09112697663449 -6.17761109447380E-01 7.64942268037385E-01 -9.22879520724404E-01 3.45867175179986E-01 -1.29110842958465E-01 - -############################################################################################################################# -# Bromium -############################################################################################################################# - -Br TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.47688721179527 3.38826129976488E-01 5.50291132906954E-01 1.51780573515204E-01 2.11284160507191E-01 5.59691525679329E-01 -7.91912416488272E-01 3.70505325140523E-01 1.82675215136788E-01 -4.60919537370879E-01 - 1.26524771794335 -3.65973605851070E-01 -2.93489392345673E-01 -7.09583461839277E-01 -2.35598124784827E-01 -5.95574573646620E-01 -5.64293632472554E-01 -5.28189000774246E-01 -1.49282757351933E-01 6.80778435358823E-01 - 0.34028843475365 -1.76023470383674E-01 -6.20810550767132E-01 6.47700112284369E-01 -2.61159204094403E-01 -4.13015778771771E-01 -2.31577003771591E-01 -7.59189427164771E-01 8.35027511826796E-02 5.62830890184458E-01 - 0.10905726945427 -8.48690704167077E-01 4.75013584732857E-01 2.32246706616903E-01 -9.11947584696304E-01 4.01813750130505E-01 2.86271250182162E-02 -8.58696522925605E-02 9.68179588029543E-01 8.55294748865983E-02 - -Br TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.47688721179527 3.38826129976488E-01 5.50291132906954E-01 1.51780573515204E-01 2.11284160507191E-01 5.59691525679329E-01 -7.91912416488272E-01 3.70505325140523E-01 - 1.26524771794335 -3.65973605851070E-01 -2.93489392345673E-01 -7.09583461839277E-01 -2.35598124784827E-01 -5.95574573646620E-01 -5.64293632472554E-01 -5.28189000774246E-01 - 0.34028843475365 -1.76023470383674E-01 -6.20810550767132E-01 6.47700112284369E-01 -2.61159204094403E-01 -4.13015778771771E-01 -2.31577003771591E-01 -7.59189427164771E-01 - 0.10905726945427 -8.48690704167077E-01 4.75013584732857E-01 2.32246706616903E-01 -9.11947584696304E-01 4.01813750130505E-01 2.86271250182162E-02 -8.58696522925605E-02 - -Br DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.47688721179527 3.38826129976488E-01 5.50291132906954E-01 2.11284160507191E-01 5.59691525679329E-01 3.70505325140523E-01 - 1.26524771794335 -3.65973605851070E-01 -2.93489392345673E-01 -2.35598124784827E-01 -5.95574573646620E-01 -5.28189000774246E-01 - 0.34028843475365 -1.76023470383674E-01 -6.20810550767132E-01 -2.61159204094403E-01 -4.13015778771771E-01 -7.59189427164771E-01 - 0.10905726945427 -8.48690704167077E-01 4.75013584732857E-01 -9.11947584696304E-01 4.01813750130505E-01 -8.58696522925605E-02 - -############################################################################################################################# -# Krypton -############################################################################################################################# - -Kr TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 - 1 - 2 0 3 4 3 3 2 1 - 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 1.92004994510813E-01 6.19372570673507E-01 -1.79945165584764E-01 -3.92530611171424E-01 5.67782424614722E-01 -1.46888822277129E-01 -5.91258639493084E-02 - 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -9.31425962472188E-01 -6.17774698655777E-01 1.94152322082872E-01 -7.36368024258097E-01 -6.62959199657033E-01 -6.23318639186982E-01 3.34395002861273E-01 - 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 3.02762656972722E-01 -3.81289333770424E-01 1.40992411512485E-01 5.51044724192032E-01 -4.80179676509759E-01 7.30036937052810E-01 9.37236111196775E-01 - 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 6.25662213856481E-02 2.98915513734170E-01 9.53963182260403E-01 -5.61819221304954E-03 -8.68083875885108E-02 -2.38628620393024E-01 7.91996599891948E-02 - -Kr TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 - 1 - 2 0 2 4 3 3 1 - 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 1.92004994510813E-01 6.19372570673507E-01 -1.79945165584764E-01 -3.92530611171424E-01 5.67782424614722E-01 - 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -9.31425962472188E-01 -6.17774698655777E-01 1.94152322082872E-01 -7.36368024258097E-01 -6.62959199657033E-01 - 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 3.02762656972722E-01 -3.81289333770424E-01 1.40992411512485E-01 5.51044724192032E-01 -4.80179676509759E-01 - 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 6.25662213856481E-02 2.98915513734170E-01 9.53963182260403E-01 -5.61819221304954E-03 -8.68083875885108E-02 - -Kr DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 - 1 - 2 0 2 4 2 2 1 - 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 6.19372570673507E-01 -1.79945165584764E-01 5.67782424614722E-01 - 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -6.17774698655777E-01 1.94152322082872E-01 -6.62959199657033E-01 - 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 -3.81289333770424E-01 1.40992411512485E-01 -4.80179676509759E-01 - 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 2.98915513734170E-01 9.53963182260403E-01 -8.68083875885108E-02 - -############################################################################################################################# -# Rubidium -############################################################################################################################# - -Rb TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 7 4 3 2 - 6.90121659211506 -5.03981485233026E-02 4.15077271678666E-02 1.69960621870063E-03 2.83866946804163E-01 4.95109554121172E-02 2.70293393788478E-02 1.67116945375082E-02 2.64659542895803E-02 6.03040068732992E-02 - 2.42378406773514 3.89813817689178E-01 -2.93122220665311E-01 -3.62155052667403E-02 6.00775627189954E-01 -2.29166334855272E-01 -1.24979477964187E-01 -1.88378333646081E-01 -6.26915715558388E-02 -1.12310973045821E-01 - 1.26879862246914 -5.69801044569959E-02 6.60861479257151E-02 1.95883793193103E-02 1.27599975424943E-01 2.60823123905032E-01 1.37703260573933E-01 8.23096763586365E-01 1.28520970159504E-01 7.05946338795624E-02 - 0.48795027266443 -7.52178613824074E-01 2.78062109367215E-01 2.06375206819070E-01 5.36698367725467E-02 7.57793314897694E-01 2.55821206052412E-01 -4.86452940999555E-01 2.97275297089956E-01 -6.28007841961336E-01 - 0.18574326132113 -2.93815790896136E-01 1.03535510714486E-01 -7.68306959925422E-02 7.27396013670317E-01 3.53127302203951E-01 3.23159096526584E-01 2.01860168244938E-01 6.21437818498091E-01 -2.98829185303263E-01 - 0.04696100976940 1.71749376216309E-01 6.68270650638343E-01 -7.06100736695495E-01 5.95978328459038E-03 -2.68456611398609E-01 6.39939882014650E-01 -3.43434899027526E-02 7.09981114018360E-01 4.88977708254857E-01 - 0.02982420926241 4.00824459776549E-01 6.11036244621124E-01 6.71736489789252E-01 1.00923324651415E-01 -3.25552150093500E-01 6.20715726561634E-01 -9.04575802372068E-02 1.48638341729702E-02 5.05938868868383E-01 - -Rb TZVP-MOLOPT-PBE-GTH-q9 TZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 6.90121659211506 -5.03981485233026E-02 4.15077271678666E-02 1.69960621870063E-03 2.83866946804163E-01 4.95109554121172E-02 2.70293393788478E-02 1.67116945375082E-02 2.64659542895803E-02 - 2.42378406773514 3.89813817689178E-01 -2.93122220665311E-01 -3.62155052667403E-02 6.00775627189954E-01 -2.29166334855272E-01 -1.24979477964187E-01 -1.88378333646081E-01 -6.26915715558388E-02 - 1.26879862246914 -5.69801044569959E-02 6.60861479257151E-02 1.95883793193103E-02 1.27599975424943E-01 2.60823123905032E-01 1.37703260573933E-01 8.23096763586365E-01 1.28520970159504E-01 - 0.48795027266443 -7.52178613824074E-01 2.78062109367215E-01 2.06375206819070E-01 5.36698367725467E-02 7.57793314897694E-01 2.55821206052412E-01 -4.86452940999555E-01 2.97275297089956E-01 - 0.18574326132113 -2.93815790896136E-01 1.03535510714486E-01 -7.68306959925422E-02 7.27396013670317E-01 3.53127302203951E-01 3.23159096526584E-01 2.01860168244938E-01 6.21437818498091E-01 - 0.04696100976940 1.71749376216309E-01 6.68270650638343E-01 -7.06100736695495E-01 5.95978328459038E-03 -2.68456611398609E-01 6.39939882014650E-01 -3.43434899027526E-02 7.09981114018360E-01 - 0.02982420926241 4.00824459776549E-01 6.11036244621124E-01 6.71736489789252E-01 1.00923324651415E-01 -3.25552150093500E-01 6.20715726561634E-01 -9.04575802372068E-02 1.48638341729702E-02 - -Rb DZVP-MOLOPT-PBE-GTH-q9 DZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 7 3 2 1 - 6.90121659211506 -5.03981485233026E-02 4.15077271678666E-02 1.69960621870063E-03 4.95109554121172E-02 2.70293393788478E-02 2.64659542895803E-02 - 2.42378406773514 3.89813817689178E-01 -2.93122220665311E-01 -3.62155052667403E-02 -2.29166334855272E-01 -1.24979477964187E-01 -6.26915715558388E-02 - 1.26879862246914 -5.69801044569959E-02 6.60861479257151E-02 1.95883793193103E-02 2.60823123905032E-01 1.37703260573933E-01 1.28520970159504E-01 - 0.48795027266443 -7.52178613824074E-01 2.78062109367215E-01 2.06375206819070E-01 7.57793314897694E-01 2.55821206052412E-01 2.97275297089956E-01 - 0.18574326132113 -2.93815790896136E-01 1.03535510714486E-01 -7.68306959925422E-02 3.53127302203951E-01 3.23159096526584E-01 6.21437818498091E-01 - 0.04696100976940 1.71749376216309E-01 6.68270650638343E-01 -7.06100736695495E-01 -2.68456611398609E-01 6.39939882014650E-01 7.09981114018360E-01 - 0.02982420926241 4.00824459776549E-01 6.11036244621124E-01 6.71736489789252E-01 -3.25552150093500E-01 6.20715726561634E-01 1.48638341729702E-02 - -############################################################################################################################# -# Strontium -############################################################################################################################# - -Sr TZV2P-MOLOPT-PBE-GTH-q10 TZV2P-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 10.39733503372807 2.19764872734657E-02 3.09935665292665E-02 -2.13434692858248E-03 -7.39562665437682E-02 1.33529179926938E-02 2.60240372084043E-02 -1.43707308196500E-02 3.19451986306958E-03 1.30834584475809E-03 - 2.27179791329780 -3.61262309488696E-01 -4.50401621635044E-01 1.22597963853291E-01 7.42135024706480E-01 -1.23023822437177E-01 -2.34059097264297E-01 -1.60680796139769E-02 -2.40811420813376E-02 -1.90838328467458E-02 - 0.44818072145902 3.66282940640669E-01 2.16991598286817E-01 -7.23219727656115E-01 5.07654144078192E-01 4.70867278136984E-01 6.25873804651674E-01 -5.82764844936770E-01 5.86304611296788E-01 5.42658069430848E-01 - 0.16925351901583 3.99243216624750E-01 4.65004087664916E-01 6.63224977697460E-01 4.13780587299528E-01 -5.42393021534710E-02 3.42531189291880E-01 4.52178372429731E-01 6.99911608373531E-01 -1.16258143026412E-01 - 1.13297498509842 2.44004435021527E-01 2.56056363611676E-01 -1.10345044991798E-01 -8.90846985237355E-02 2.44844479320104E-01 4.38503167297198E-01 6.54760507409992E-01 2.33883925010550E-01 1.50987694839923E-01 - 0.04583758759694 -7.18268804010438E-01 6.83592540512355E-01 -9.93730816428300E-02 8.30836193605640E-02 -8.36707908485551E-01 4.93161662904419E-01 -1.63535414702932E-01 3.33284932897755E-01 -8.17828267684353E-01 - -Sr TZVP-MOLOPT-PBE-GTH-q10 TZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 10.39733503372807 2.19764872734657E-02 3.09935665292665E-02 -2.13434692858248E-03 -7.39562665437682E-02 1.33529179926938E-02 2.60240372084043E-02 3.19451986306958E-03 - 2.27179791329780 -3.61262309488696E-01 -4.50401621635044E-01 1.22597963853291E-01 7.42135024706480E-01 -1.23023822437177E-01 -2.34059097264297E-01 -2.40811420813376E-02 - 0.44818072145902 3.66282940640669E-01 2.16991598286817E-01 -7.23219727656115E-01 5.07654144078192E-01 4.70867278136984E-01 6.25873804651674E-01 5.86304611296788E-01 - 0.16925351901583 3.99243216624750E-01 4.65004087664916E-01 6.63224977697460E-01 4.13780587299528E-01 -5.42393021534710E-02 3.42531189291880E-01 6.99911608373531E-01 - 1.13297498509842 2.44004435021527E-01 2.56056363611676E-01 -1.10345044991798E-01 -8.90846985237355E-02 2.44844479320104E-01 4.38503167297198E-01 2.33883925010550E-01 - 0.04583758759694 -7.18268804010438E-01 6.83592540512355E-01 -9.93730816428300E-02 8.30836193605640E-02 -8.36707908485551E-01 4.93161662904419E-01 3.33284932897755E-01 - -Sr DZVP-MOLOPT-PBE-GTH-q10 DZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 10.39733503372807 2.19764872734657E-02 3.09935665292665E-02 -2.13434692858248E-03 1.33529179926938E-02 2.60240372084043E-02 3.19451986306958E-03 - 2.27179791329780 -3.61262309488696E-01 -4.50401621635044E-01 1.22597963853291E-01 -1.23023822437177E-01 -2.34059097264297E-01 -2.40811420813376E-02 - 0.44818072145902 3.66282940640669E-01 2.16991598286817E-01 -7.23219727656115E-01 4.70867278136984E-01 6.25873804651674E-01 5.86304611296788E-01 - 0.16925351901583 3.99243216624750E-01 4.65004087664916E-01 6.63224977697460E-01 -5.42393021534710E-02 3.42531189291880E-01 6.99911608373531E-01 - 1.13297498509842 2.44004435021527E-01 2.56056363611676E-01 -1.10345044991798E-01 2.44844479320104E-01 4.38503167297198E-01 2.33883925010550E-01 - 0.04583758759694 -7.18268804010438E-01 6.83592540512355E-01 -9.93730816428300E-02 -8.36707908485551E-01 4.93161662904419E-01 3.33284932897755E-01 - -############################################################################################################################# -# Yttrium -############################################################################################################################# - -Y TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 7 4 3 3 2 - 7.29480259598065 5.87373571285973E-02 -3.54235520201828E-02 -6.02225283109654E-03 -4.02576922674303E-02 -3.60177839518529E-02 -1.04715705437698E-02 -1.82353358492057E-02 -2.58716846931363E-03 2.17900000994740E-02 8.56960097125589E-04 -6.21786948843327E-04 2.97058378279184E-02 - 2.66168991901549 -4.66991564845664E-01 3.30057786798905E-01 -4.69395075857159E-02 2.52198037564270E-01 2.24944356715333E-01 7.08258824965266E-02 4.98761133044275E-02 -1.10093770838837E-02 -2.48969840777429E-02 -6.21434782164063E-03 1.12923987064538E-02 -1.85542594476335E-02 - 1.15747258140054 1.04450148609538E-01 -1.77908134964073E-01 1.49324485828892E-01 5.85260137261815E-02 -4.56224966451436E-01 -1.81042273227389E-01 1.95834442831005E-01 2.97206611607027E-01 -2.19100639540875E-02 -1.02834354743117E-01 -1.79459987021329E-01 -7.77277205046960E-02 - 0.57582923658987 4.56519031090434E-01 -4.34795255710332E-01 4.81541612634086E-01 -1.21573258946706E-01 -7.14288336981807E-01 -1.88197553152224E-01 3.51316009607236E-01 5.82224397815583E-01 -3.05541382118662E-01 -3.84121874891505E-01 -3.99797616078266E-01 -4.82952832416913E-01 - 0.27262915561043 1.37226393147301E-01 -3.55249824810587E-01 -1.99903332774895E-01 8.94913384664370E-01 -3.25702015862501E-01 -2.73909343170065E-01 -8.71733654257091E-01 7.00119905364918E-01 3.33915360440737E-02 6.17939276416561E-01 -8.90240311514972E-01 2.29319967636947E-01 - 0.11612798997094 6.23726095104237E-01 2.42834316384691E-01 -6.76945860818173E-01 -1.22882895428217E-01 -2.62477718489916E-01 6.16585451089879E-01 6.79082127713464E-02 2.83303179129028E-01 6.76384744982385E-01 -5.70273630715563E-01 1.00283704595361E-01 4.74636640768613E-01 - 0.04120420556843 3.88952461437187E-01 6.95656429007237E-01 4.95341546207041E-01 3.17174942970234E-01 -2.34045618242906E-01 6.86640713983335E-01 -2.66223005986727E-01 -4.61140714759674E-02 6.68175449313857E-01 3.67117372222035E-01 -7.24116060810755E-02 6.93988960620983E-01 - -Y TZVP-MOLOPT-PBE-GTH-q11 TZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 7 4 3 3 1 - 7.29480259598065 5.87373571285973E-02 -3.54235520201828E-02 -6.02225283109654E-03 -4.02576922674303E-02 -3.60177839518529E-02 -1.04715705437698E-02 -1.82353358492057E-02 -2.58716846931363E-03 2.17900000994740E-02 8.56960097125589E-04 -6.21786948843327E-04 - 2.66168991901549 -4.66991564845664E-01 3.30057786798905E-01 -4.69395075857159E-02 2.52198037564270E-01 2.24944356715333E-01 7.08258824965266E-02 4.98761133044275E-02 -1.10093770838837E-02 -2.48969840777429E-02 -6.21434782164063E-03 1.12923987064538E-02 - 1.15747258140054 1.04450148609538E-01 -1.77908134964073E-01 1.49324485828892E-01 5.85260137261815E-02 -4.56224966451436E-01 -1.81042273227389E-01 1.95834442831005E-01 2.97206611607027E-01 -2.19100639540875E-02 -1.02834354743117E-01 -1.79459987021329E-01 - 0.57582923658987 4.56519031090434E-01 -4.34795255710332E-01 4.81541612634086E-01 -1.21573258946706E-01 -7.14288336981807E-01 -1.88197553152224E-01 3.51316009607236E-01 5.82224397815583E-01 -3.05541382118662E-01 -3.84121874891505E-01 -3.99797616078266E-01 - 0.27262915561043 1.37226393147301E-01 -3.55249824810587E-01 -1.99903332774895E-01 8.94913384664370E-01 -3.25702015862501E-01 -2.73909343170065E-01 -8.71733654257091E-01 7.00119905364918E-01 3.33915360440737E-02 6.17939276416561E-01 -8.90240311514972E-01 - 0.11612798997094 6.23726095104237E-01 2.42834316384691E-01 -6.76945860818173E-01 -1.22882895428217E-01 -2.62477718489916E-01 6.16585451089879E-01 6.79082127713464E-02 2.83303179129028E-01 6.76384744982385E-01 -5.70273630715563E-01 1.00283704595361E-01 - 0.04120420556843 3.88952461437187E-01 6.95656429007237E-01 4.95341546207041E-01 3.17174942970234E-01 -2.34045618242906E-01 6.86640713983335E-01 -2.66223005986727E-01 -4.61140714759674E-02 6.68175449313857E-01 3.67117372222035E-01 -7.24116060810755E-02 - -Y DZVP-MOLOPT-PBE-GTH-q11 DZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 7 3 2 2 1 - 7.29480259598065 5.87373571285973E-02 -3.54235520201828E-02 -6.02225283109654E-03 -3.60177839518529E-02 -1.04715705437698E-02 -2.58716846931363E-03 2.17900000994740E-02 -6.21786948843327E-04 - 2.66168991901549 -4.66991564845664E-01 3.30057786798905E-01 -4.69395075857159E-02 2.24944356715333E-01 7.08258824965266E-02 -1.10093770838837E-02 -2.48969840777429E-02 1.12923987064538E-02 - 1.15747258140054 1.04450148609538E-01 -1.77908134964073E-01 1.49324485828892E-01 -4.56224966451436E-01 -1.81042273227389E-01 2.97206611607027E-01 -2.19100639540875E-02 -1.79459987021329E-01 - 0.57582923658987 4.56519031090434E-01 -4.34795255710332E-01 4.81541612634086E-01 -7.14288336981807E-01 -1.88197553152224E-01 5.82224397815583E-01 -3.05541382118662E-01 -3.99797616078266E-01 - 0.27262915561043 1.37226393147301E-01 -3.55249824810587E-01 -1.99903332774895E-01 -3.25702015862501E-01 -2.73909343170065E-01 7.00119905364918E-01 3.33915360440737E-02 -8.90240311514972E-01 - 0.11612798997094 6.23726095104237E-01 2.42834316384691E-01 -6.76945860818173E-01 -2.62477718489916E-01 6.16585451089879E-01 2.83303179129028E-01 6.76384744982385E-01 1.00283704595361E-01 - 0.04120420556843 3.88952461437187E-01 6.95656429007237E-01 4.95341546207041E-01 -2.34045618242906E-01 6.86640713983335E-01 -4.61140714759674E-02 6.68175449313857E-01 -7.24116060810755E-02 - -############################################################################################################################# -# Zirconium -############################################################################################################################# - -Zr TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 7 4 3 3 2 - 8.13709684689048 -5.80631088311233E-02 -3.58897186473430E-02 -1.52713043142254E-02 -2.38601789058487E-02 -1.87098633639909E-02 -6.60365610451709E-03 -1.50632377698834E-02 -1.19156457972578E-03 1.84655983352005E-03 -1.91311048915535E-04 2.51423226003408E-03 -1.91078099427686E-03 - 2.75611310146837 4.88006843477377E-01 3.71869748755312E-01 -9.68587431285781E-03 2.15404255012001E-01 2.72429317578704E-01 1.24624793443987E-01 4.94894329991944E-02 -3.39912739339056E-02 1.13663331484266E-02 2.64529569585268E-02 2.25912513854951E-03 6.89251850332122E-03 - 1.43305688943010 -1.40669021574852E-01 -1.89120651287741E-01 1.68184791124698E-01 -2.95998581531142E-02 -4.31887144504812E-01 -2.17129051972702E-01 1.68832555811616E-01 2.81762454814143E-01 -7.59806771298300E-02 -2.93996051621815E-01 -1.46426640938258E-01 -1.29838270384353E-01 - 0.62128181702283 -3.77706637650703E-01 -4.99991933034994E-01 4.77018509232769E-01 -3.10705961499523E-02 -6.29719063415905E-01 -4.47210085487181E-01 2.61128722335868E-01 6.19560193611316E-01 -3.62657200236494E-01 -3.36294506731996E-01 -5.57464578903606E-01 -5.38072698307027E-01 - 0.27061282264894 -1.53948165436629E-01 -3.11051574281624E-01 -3.90498556005208E-01 8.52584690633948E-01 -2.97049415522801E-01 -7.25721223252168E-02 -9.23562204645033E-01 6.44360926289205E-01 -7.63574978766704E-02 6.35274266008680E-01 -8.15592278840727E-01 3.85861455713350E-01 - 0.11667436483540 -6.50839954342972E-01 3.25139279067910E-01 -5.46996665229393E-01 -2.51419507933589E-01 -3.54985339952330E-01 5.80336741737138E-01 2.08441820200638E-01 3.38768479389286E-01 7.53832945745769E-01 -4.44794743417904E-01 2.91697559906357E-02 5.52730632213449E-01 - 0.04342054281409 -3.85662072993210E-01 6.10080020617483E-01 5.40505055455355E-01 4.01344915957030E-01 -3.57919902597031E-01 6.28669802093449E-01 -6.49316186561898E-02 7.50544673128020E-02 5.37102886729657E-01 4.45372623783539E-01 -4.17063198082922E-02 4.89048486545622E-01 - -Zr TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 7 4 3 3 1 - 8.13709684689048 -5.80631088311233E-02 -3.58897186473430E-02 -1.52713043142254E-02 -2.38601789058487E-02 -1.87098633639909E-02 -6.60365610451709E-03 -1.50632377698834E-02 -1.19156457972578E-03 1.84655983352005E-03 -1.91311048915535E-04 2.51423226003408E-03 - 2.75611310146837 4.88006843477377E-01 3.71869748755312E-01 -9.68587431285781E-03 2.15404255012001E-01 2.72429317578704E-01 1.24624793443987E-01 4.94894329991944E-02 -3.39912739339056E-02 1.13663331484266E-02 2.64529569585268E-02 2.25912513854951E-03 - 1.43305688943010 -1.40669021574852E-01 -1.89120651287741E-01 1.68184791124698E-01 -2.95998581531142E-02 -4.31887144504812E-01 -2.17129051972702E-01 1.68832555811616E-01 2.81762454814143E-01 -7.59806771298300E-02 -2.93996051621815E-01 -1.46426640938258E-01 - 0.62128181702283 -3.77706637650703E-01 -4.99991933034994E-01 4.77018509232769E-01 -3.10705961499523E-02 -6.29719063415905E-01 -4.47210085487181E-01 2.61128722335868E-01 6.19560193611316E-01 -3.62657200236494E-01 -3.36294506731996E-01 -5.57464578903606E-01 - 0.27061282264894 -1.53948165436629E-01 -3.11051574281624E-01 -3.90498556005208E-01 8.52584690633948E-01 -2.97049415522801E-01 -7.25721223252168E-02 -9.23562204645033E-01 6.44360926289205E-01 -7.63574978766704E-02 6.35274266008680E-01 -8.15592278840727E-01 - 0.11667436483540 -6.50839954342972E-01 3.25139279067910E-01 -5.46996665229393E-01 -2.51419507933589E-01 -3.54985339952330E-01 5.80336741737138E-01 2.08441820200638E-01 3.38768479389286E-01 7.53832945745769E-01 -4.44794743417904E-01 2.91697559906357E-02 - 0.04342054281409 -3.85662072993210E-01 6.10080020617483E-01 5.40505055455355E-01 4.01344915957030E-01 -3.57919902597031E-01 6.28669802093449E-01 -6.49316186561898E-02 7.50544673128020E-02 5.37102886729657E-01 4.45372623783539E-01 -4.17063198082922E-02 - -Zr DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 7 3 2 2 1 - 8.13709684689048 -5.80631088311233E-02 -3.58897186473430E-02 -1.52713043142254E-02 -1.87098633639909E-02 -6.60365610451709E-03 -1.19156457972578E-03 1.84655983352005E-03 2.51423226003408E-03 - 2.75611310146837 4.88006843477377E-01 3.71869748755312E-01 -9.68587431285781E-03 2.72429317578704E-01 1.24624793443987E-01 -3.39912739339056E-02 1.13663331484266E-02 2.25912513854951E-03 - 1.43305688943010 -1.40669021574852E-01 -1.89120651287741E-01 1.68184791124698E-01 -4.31887144504812E-01 -2.17129051972702E-01 2.81762454814143E-01 -7.59806771298300E-02 -1.46426640938258E-01 - 0.62128181702283 -3.77706637650703E-01 -4.99991933034994E-01 4.77018509232769E-01 -6.29719063415905E-01 -4.47210085487181E-01 6.19560193611316E-01 -3.62657200236494E-01 -5.57464578903606E-01 - 0.27061282264894 -1.53948165436629E-01 -3.11051574281624E-01 -3.90498556005208E-01 -2.97049415522801E-01 -7.25721223252168E-02 6.44360926289205E-01 -7.63574978766704E-02 -8.15592278840727E-01 - 0.11667436483540 -6.50839954342972E-01 3.25139279067910E-01 -5.46996665229393E-01 -3.54985339952330E-01 5.80336741737138E-01 3.38768479389286E-01 7.53832945745769E-01 2.91697559906357E-02 - 0.04342054281409 -3.85662072993210E-01 6.10080020617483E-01 5.40505055455355E-01 -3.57919902597031E-01 6.28669802093449E-01 7.50544673128020E-02 5.37102886729657E-01 -4.17063198082922E-02 - -############################################################################################################################# -# Niobium -############################################################################################################################# - -Nb TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 1.95586685729238 3.77845355651554E-01 -1.13413146362772E-01 6.25935263783137E-02 5.46619073835558E-01 6.18943842208214E-01 4.20886353285374E-01 -9.54544899961996E-02 5.65011579075655E-01 -4.91233832502245E-02 -3.00793221874725E-01 5.10948795151041E-01 2.16524875734803E-01 - 1.83795970853228 3.45958454648002E-02 8.11126200255676E-02 6.39665274362894E-01 -1.21549516232148E-01 -5.11398552759311E-01 -8.73466185177276E-04 7.25639511044616E-02 -7.24446624809422E-01 1.85631866494071E-01 9.78103039048306E-02 -6.83139078789483E-01 -3.73579218597235E-02 - 1.69387104188591 -1.06225515483000E-01 5.86782550982060E-04 -7.39875728487346E-01 -1.65653978948572E-01 -1.95604776439668E-01 -4.90018547584309E-01 2.36025903575100E-01 4.30107517290778E-02 -9.51309944311186E-02 4.65064978748236E-01 1.17636442681606E-01 -2.86494142763705E-01 - 0.55804962466353 3.55337400457168E-02 2.14692630070721E-01 -1.50459807388932E-01 7.61232770428840E-01 -2.26907403258199E-01 -1.30911829280874E-01 -7.06837228963675E-01 -2.46475893974583E-01 3.55892553065607E-01 -3.56685384912210E-01 -4.12497603946665E-01 -3.53608060536394E-01 - 0.19139095931521 -9.18382192738985E-01 -4.37559303385196E-02 1.29663218613585E-01 2.69644632892076E-01 3.20141143455961E-01 -5.10242403403938E-01 -5.35070972150218E-01 -2.85961053722144E-01 -6.48525945255427E-01 -6.20454811048980E-01 -2.95175691423297E-01 8.54736664842233E-01 - 0.05468295347255 7.97846650649079E-03 -9.65686465652517E-01 6.60225145992330E-03 8.25136574096996E-02 4.03907774715385E-01 -5.52494814836516E-01 3.79466563341761E-01 -1.07540634143203E-01 -6.37834136952174E-01 4.14104469068341E-01 3.36308347891153E-02 1.18444262514089E-01 - -Nb TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 1.95586685729238 3.77845355651554E-01 -1.13413146362772E-01 6.25935263783137E-02 5.46619073835558E-01 6.18943842208214E-01 4.20886353285374E-01 -9.54544899961996E-02 5.65011579075655E-01 -4.91233832502245E-02 -3.00793221874725E-01 5.10948795151041E-01 - 1.83795970853228 3.45958454648002E-02 8.11126200255676E-02 6.39665274362894E-01 -1.21549516232148E-01 -5.11398552759311E-01 -8.73466185177276E-04 7.25639511044616E-02 -7.24446624809422E-01 1.85631866494071E-01 9.78103039048306E-02 -6.83139078789483E-01 - 1.69387104188591 -1.06225515483000E-01 5.86782550982060E-04 -7.39875728487346E-01 -1.65653978948572E-01 -1.95604776439668E-01 -4.90018547584309E-01 2.36025903575100E-01 4.30107517290778E-02 -9.51309944311186E-02 4.65064978748236E-01 1.17636442681606E-01 - 0.55804962466353 3.55337400457168E-02 2.14692630070721E-01 -1.50459807388932E-01 7.61232770428840E-01 -2.26907403258199E-01 -1.30911829280874E-01 -7.06837228963675E-01 -2.46475893974583E-01 3.55892553065607E-01 -3.56685384912210E-01 -4.12497603946665E-01 - 0.19139095931521 -9.18382192738985E-01 -4.37559303385196E-02 1.29663218613585E-01 2.69644632892076E-01 3.20141143455961E-01 -5.10242403403938E-01 -5.35070972150218E-01 -2.85961053722144E-01 -6.48525945255427E-01 -6.20454811048980E-01 -2.95175691423297E-01 - 0.05468295347255 7.97846650649079E-03 -9.65686465652517E-01 6.60225145992330E-03 8.25136574096996E-02 4.03907774715385E-01 -5.52494814836516E-01 3.79466563341761E-01 -1.07540634143203E-01 -6.37834136952174E-01 4.14104469068341E-01 3.36308347891153E-02 - -Nb DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 1.95586685729238 3.77845355651554E-01 -1.13413146362772E-01 6.25935263783137E-02 6.18943842208214E-01 4.20886353285374E-01 5.65011579075655E-01 -4.91233832502245E-02 5.10948795151041E-01 - 1.83795970853228 3.45958454648002E-02 8.11126200255676E-02 6.39665274362894E-01 -5.11398552759311E-01 -8.73466185177276E-04 -7.24446624809422E-01 1.85631866494071E-01 -6.83139078789483E-01 - 1.69387104188591 -1.06225515483000E-01 5.86782550982060E-04 -7.39875728487346E-01 -1.95604776439668E-01 -4.90018547584309E-01 4.30107517290778E-02 -9.51309944311186E-02 1.17636442681606E-01 - 0.55804962466353 3.55337400457168E-02 2.14692630070721E-01 -1.50459807388932E-01 -2.26907403258199E-01 -1.30911829280874E-01 -2.46475893974583E-01 3.55892553065607E-01 -4.12497603946665E-01 - 0.19139095931521 -9.18382192738985E-01 -4.37559303385196E-02 1.29663218613585E-01 3.20141143455961E-01 -5.10242403403938E-01 -2.85961053722144E-01 -6.48525945255427E-01 -2.95175691423297E-01 - 0.05468295347255 7.97846650649079E-03 -9.65686465652517E-01 6.60225145992330E-03 4.03907774715385E-01 -5.52494814836516E-01 -1.07540634143203E-01 -6.37834136952174E-01 3.36308347891153E-02 - -############################################################################################################################# -# Molybdan -############################################################################################################################# - -Mo TZV2P-MOLOPT-PBE-GTH-q14 TZV2P-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 2.54468372351744 -1.79450200836521E-01 -3.63746429788612E-01 5.85912168084516E-01 -2.67579864987749E-02 5.42574717418136E-01 3.56825721519468E-01 -2.64875462715201E-02 -7.97002614306775E-01 3.98125017561980E-02 9.29961534423137E-03 5.75463917959844E-03 3.88080047843888E-02 - 2.31624458403262 3.03753876708485E-01 2.33295852185351E-01 4.46717429362323E-01 6.71892245298559E-01 -5.10624173422084E-01 -4.06373024226742E-01 8.75616825067057E-02 3.49774394277804E-01 5.32986808659549E-01 -1.35321118574408E-01 -7.26397610650623E-03 -2.85936076201532E-02 - 1.08341339475384 7.84409967953886E-01 1.76670659955598E-01 -1.01626154979829E-01 1.78234350977210E-02 -2.30611165110333E-01 -1.82571478376935E-01 5.76690608929230E-02 4.62890718563381E-01 -1.35769358420434E-01 -5.53186202715378E-02 -2.37520578386779E-01 -2.90845284467497E-01 - 0.49304953123563 5.85373490065598E-02 3.06436923214911E-01 -3.69936652989199E-01 -2.24070925057975E-01 -2.97922438054167E-01 -2.75030019805118E-02 -2.89282950731336E-01 -1.55232248774799E-01 7.43099533486818E-01 -2.85809787354583E-01 -6.76563209484635E-01 -9.25085070201822E-02 - 0.17115655125569 4.88431935723133E-01 -3.97917325684472E-01 2.78325964497559E-01 -5.51109948099223E-01 -4.96533437243876E-01 7.27613927221704E-01 -3.87591895701720E-01 6.38511915028553E-02 3.70274167997928E-01 5.83318428278563E-01 -6.82661280431064E-01 -2.20072743846621E-03 - 0.05724923145677 1.35054925552236E-01 -7.27878610820994E-01 -4.82186814917299E-01 4.39996808712568E-01 -2.37467653933630E-01 3.79507025918167E-01 8.68558309998446E-01 -1.69199516043236E-03 8.12824191202658E-02 7.46052236077628E-01 -1.40477376804654E-01 9.51063981968920E-01 - -Mo TZVP-MOLOPT-PBE-GTH-q14 TZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 2.54468372351744 -1.79450200836521E-01 -3.63746429788612E-01 5.85912168084516E-01 -2.67579864987749E-02 5.42574717418136E-01 3.56825721519468E-01 -2.64875462715201E-02 -7.97002614306775E-01 3.98125017561980E-02 9.29961534423137E-03 5.75463917959844E-03 - 2.31624458403262 3.03753876708485E-01 2.33295852185351E-01 4.46717429362323E-01 6.71892245298559E-01 -5.10624173422084E-01 -4.06373024226742E-01 8.75616825067057E-02 3.49774394277804E-01 5.32986808659549E-01 -1.35321118574408E-01 -7.26397610650623E-03 - 1.08341339475384 7.84409967953886E-01 1.76670659955598E-01 -1.01626154979829E-01 1.78234350977210E-02 -2.30611165110333E-01 -1.82571478376935E-01 5.76690608929230E-02 4.62890718563381E-01 -1.35769358420434E-01 -5.53186202715378E-02 -2.37520578386779E-01 - 0.49304953123563 5.85373490065598E-02 3.06436923214911E-01 -3.69936652989199E-01 -2.24070925057975E-01 -2.97922438054167E-01 -2.75030019805118E-02 -2.89282950731336E-01 -1.55232248774799E-01 7.43099533486818E-01 -2.85809787354583E-01 -6.76563209484635E-01 - 0.17115655125569 4.88431935723133E-01 -3.97917325684472E-01 2.78325964497559E-01 -5.51109948099223E-01 -4.96533437243876E-01 7.27613927221704E-01 -3.87591895701720E-01 6.38511915028553E-02 3.70274167997928E-01 5.83318428278563E-01 -6.82661280431064E-01 - 0.05724923145677 1.35054925552236E-01 -7.27878610820994E-01 -4.82186814917299E-01 4.39996808712568E-01 -2.37467653933630E-01 3.79507025918167E-01 8.68558309998446E-01 -1.69199516043236E-03 8.12824191202658E-02 7.46052236077628E-01 -1.40477376804654E-01 - -Mo DZVP-MOLOPT-PBE-GTH-q14 DZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 2.54468372351744 -1.79450200836521E-01 -3.63746429788612E-01 5.85912168084516E-01 5.42574717418136E-01 3.56825721519468E-01 -7.97002614306775E-01 3.98125017561980E-02 5.75463917959844E-03 - 2.31624458403262 3.03753876708485E-01 2.33295852185351E-01 4.46717429362323E-01 -5.10624173422084E-01 -4.06373024226742E-01 3.49774394277804E-01 5.32986808659549E-01 -7.26397610650623E-03 - 1.08341339475384 7.84409967953886E-01 1.76670659955598E-01 -1.01626154979829E-01 -2.30611165110333E-01 -1.82571478376935E-01 4.62890718563381E-01 -1.35769358420434E-01 -2.37520578386779E-01 - 0.49304953123563 5.85373490065598E-02 3.06436923214911E-01 -3.69936652989199E-01 -2.97922438054167E-01 -2.75030019805118E-02 -1.55232248774799E-01 7.43099533486818E-01 -6.76563209484635E-01 - 0.17115655125569 4.88431935723133E-01 -3.97917325684472E-01 2.78325964497559E-01 -4.96533437243876E-01 7.27613927221704E-01 6.38511915028553E-02 3.70274167997928E-01 -6.82661280431064E-01 - 0.05724923145677 1.35054925552236E-01 -7.27878610820994E-01 -4.82186814917299E-01 -2.37467653933630E-01 3.79507025918167E-01 -1.69199516043236E-03 8.12824191202658E-02 -1.40477376804654E-01 - -############################################################################################################################# -# Technetium -############################################################################################################################# -Tc TZV2P-MOLOPT-PBE-GTH-q15 TZV2P-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 7 4 3 3 2 - 6.23837648125976 1.58773028006103E-02 -6.52192312489385E-02 -3.21361475246588E-02 -4.01644908298595E-04 -2.52711845876935E-02 1.08882335454615E-03 3.70755356287754E-03 -5.33213728399088E-03 2.03951824224509E-02 -1.71256293314474E-03 2.28167993020571E-03 -1.70012216886384E-02 - 3.19636318414500 -1.03536511373945E-01 5.45090206681151E-01 3.04431323065606E-01 1.12796109434876E-01 3.45217429042275E-01 1.48055443741743E-01 -5.94954068924777E-02 -1.28701211167819E-01 -4.57115763375561E-02 -6.41678118190811E-02 4.02153023837383E-02 3.26602192265536E-02 - 1.98423912143124 -6.07779050535773E-02 -1.68537345191320E-01 -2.45687372711234E-01 -1.54375083958118E-01 -4.38605235944901E-01 -2.91627163847257E-01 1.91130488947987E-01 4.43929498782295E-01 -2.37332162704495E-02 1.36956443574202E-01 -9.99734836186002E-02 -2.09742184655744E-02 - 0.88004282729859 -1.33004597248664E-01 -5.57037558521086E-01 -4.21658555852675E-01 -1.21682772797491E-01 -5.43020118420254E-01 -4.91185846694123E-01 -7.00482483197071E-03 5.67087765899504E-01 -3.07518015698796E-01 6.38641523899517E-01 -4.14043435612313E-01 7.81891177531236E-01 - 0.41505318833476 2.58589523265349E-01 -9.59664416685599E-02 -2.22535640302916E-01 9.29616587850271E-01 -4.96297112178254E-01 3.29882633469964E-01 -3.72938433911041E-01 6.12753067232616E-01 -7.93451103155967E-02 -6.77737054230099E-01 -7.87571637409313E-01 -6.72565342754155E-02 - 0.16595416774034 5.99072099982610E-01 -4.60686875468837E-01 6.22189872570528E-01 -8.17823041670500E-02 -3.49690683867760E-01 6.62431642906817E-01 -1.56716431805028E-01 2.98767775585256E-01 7.69992324035842E-01 -4.88330676851324E-02 -4.39443375847800E-01 -6.15911653220496E-01 - 0.05601167349377 -7.36130425207473E-01 -3.72136379533852E-01 4.81132274942065E-01 2.78860479368642E-01 -1.56033630885044E-01 3.22692156654942E-01 8.92313568059532E-01 -4.13851456333300E-03 5.50617895807714E-01 3.27944069001602E-01 5.97603109287242E-02 -5.45887463145873E-02 - -Tc TZVP-MOLOPT-PBE-GTH-q15 TZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 7 4 3 3 1 - 6.23837648125976 1.58773028006103E-02 -6.52192312489385E-02 -3.21361475246588E-02 -4.01644908298595E-04 -2.52711845876935E-02 1.08882335454615E-03 3.70755356287754E-03 -5.33213728399088E-03 2.03951824224509E-02 -1.71256293314474E-03 2.28167993020571E-03 - 3.19636318414500 -1.03536511373945E-01 5.45090206681151E-01 3.04431323065606E-01 1.12796109434876E-01 3.45217429042275E-01 1.48055443741743E-01 -5.94954068924777E-02 -1.28701211167819E-01 -4.57115763375561E-02 -6.41678118190811E-02 4.02153023837383E-02 - 1.98423912143124 -6.07779050535773E-02 -1.68537345191320E-01 -2.45687372711234E-01 -1.54375083958118E-01 -4.38605235944901E-01 -2.91627163847257E-01 1.91130488947987E-01 4.43929498782295E-01 -2.37332162704495E-02 1.36956443574202E-01 -9.99734836186002E-02 - 0.88004282729859 -1.33004597248664E-01 -5.57037558521086E-01 -4.21658555852675E-01 -1.21682772797491E-01 -5.43020118420254E-01 -4.91185846694123E-01 -7.00482483197071E-03 5.67087765899504E-01 -3.07518015698796E-01 6.38641523899517E-01 -4.14043435612313E-01 - 0.41505318833476 2.58589523265349E-01 -9.59664416685599E-02 -2.22535640302916E-01 9.29616587850271E-01 -4.96297112178254E-01 3.29882633469964E-01 -3.72938433911041E-01 6.12753067232616E-01 -7.93451103155967E-02 -6.77737054230099E-01 -7.87571637409313E-01 - 0.16595416774034 5.99072099982610E-01 -4.60686875468837E-01 6.22189872570528E-01 -8.17823041670500E-02 -3.49690683867760E-01 6.62431642906817E-01 -1.56716431805028E-01 2.98767775585256E-01 7.69992324035842E-01 -4.88330676851324E-02 -4.39443375847800E-01 - 0.05601167349377 -7.36130425207473E-01 -3.72136379533852E-01 4.81132274942065E-01 2.78860479368642E-01 -1.56033630885044E-01 3.22692156654942E-01 8.92313568059532E-01 -4.13851456333300E-03 5.50617895807714E-01 3.27944069001602E-01 5.97603109287242E-02 - -Tc DZVP-MOLOPT-PBE-GTH-q15 DZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 7 3 2 2 1 - 6.23837648125976 1.58773028006103E-02 -6.52192312489385E-02 -3.21361475246588E-02 -2.52711845876935E-02 1.08882335454615E-03 -5.33213728399088E-03 2.03951824224509E-02 2.28167993020571E-03 - 3.19636318414500 -1.03536511373945E-01 5.45090206681151E-01 3.04431323065606E-01 3.45217429042275E-01 1.48055443741743E-01 -1.28701211167819E-01 -4.57115763375561E-02 4.02153023837383E-02 - 1.98423912143124 -6.07779050535773E-02 -1.68537345191320E-01 -2.45687372711234E-01 -4.38605235944901E-01 -2.91627163847257E-01 4.43929498782295E-01 -2.37332162704495E-02 -9.99734836186002E-02 - 0.88004282729859 -1.33004597248664E-01 -5.57037558521086E-01 -4.21658555852675E-01 -5.43020118420254E-01 -4.91185846694123E-01 5.67087765899504E-01 -3.07518015698796E-01 -4.14043435612313E-01 - 0.41505318833476 2.58589523265349E-01 -9.59664416685599E-02 -2.22535640302916E-01 -4.96297112178254E-01 3.29882633469964E-01 6.12753067232616E-01 -7.93451103155967E-02 -7.87571637409313E-01 - 0.16595416774034 5.99072099982610E-01 -4.60686875468837E-01 6.22189872570528E-01 -3.49690683867760E-01 6.62431642906817E-01 2.98767775585256E-01 7.69992324035842E-01 -4.39443375847800E-01 - 0.05601167349377 -7.36130425207473E-01 -3.72136379533852E-01 4.81132274942065E-01 -1.56033630885044E-01 3.22692156654942E-01 -4.13851456333300E-03 5.50617895807714E-01 5.97603109287242E-02 - -############################################################################################################################# -# Ruthenium -############################################################################################################################# -Ru TZV2P-MOLOPT-PBE-GTH-q16 TZV2P-MOLOPT-GGA-GTH-q16 - 1 - 1 0 3 7 4 3 3 2 - 5.55717651507857 -2.53587952753213E-02 2.48903831377461E-01 4.15809354045493E-01 -2.17574669695863E-01 4.24612307263437E-01 3.73040932085625E-01 1.07613589902583E-04 -2.71148372442609E-02 1.42996022135943E-01 1.58324703373961E-01 -1.77100112846468E-01 -1.46868547097203E-01 - 4.90730462124065 2.64580731113758E-02 -3.54955686213747E-01 -5.72031879073916E-01 4.18478424621206E-01 -3.90143651066916E-01 3.75072445889006E-01 -2.91444414657772E-02 6.17067465089032E-02 -2.19541200472413E-01 -1.95378838979776E-01 1.74966967651773E-01 -2.15276135788535E-02 - 1.97296821520355 7.71223052117603E-02 -3.97578327977471E-02 -1.49064943364132E-01 2.36311801178838E-01 2.21697776521015E-01 -8.41922206921956E-02 -4.01247772142684E-02 -1.83676668534198E-01 3.47487393458399E-01 9.51065939787621E-02 -1.64868531539620E-03 6.72374175902505E-01 - 1.08987057636772 2.91072909224371E-01 4.95560955568939E-01 2.52585805106619E-01 5.66567128248355E-01 5.38260987125824E-01 -5.95357551798590E-01 -1.21051328186844E-01 -8.53567487859738E-02 4.18947646015099E-01 -4.89142037138783E-01 3.37222694900083E-01 3.74046574294504E-01 - 0.49965824032421 -1.24628711093138E-01 1.89942611271935E-01 9.03798781493512E-02 5.58742993154144E-01 5.72989747496464E-01 5.65173810716845E-01 1.20809272162607E-01 -4.59428754050748E-01 6.33334802704440E-01 2.15004425788998E-01 7.87550238637041E-01 -3.82513703414202E-01 - 0.18973785031936 -6.82660938355439E-01 -4.19246620189351E-01 4.59082708412099E-01 2.81791832071399E-01 -1.50369459188399E-02 -1.95255707823741E-01 7.80893976192119E-01 7.76028178222852E-01 4.69618666361677E-01 -2.51326934710003E-01 4.51654543612782E-01 3.34146661274730E-01 - 0.07036624048158 6.53014043523443E-01 -5.94176803215996E-01 4.41516374093469E-01 9.53683596603560E-02 8.61192184942049E-03 3.28016928965804E-02 5.98746094647033E-01 3.75685581923060E-01 1.15907360086974E-01 7.60961937054909E-01 8.54640264892604E-03 3.57767515328645E-01 - -Ru TZVP-MOLOPT-PBE-GTH-q16 TZVP-MOLOPT-GGA-GTH-q16 - 1 - 1 0 3 7 4 3 3 1 - 5.55717651507857 -2.53587952753213E-02 2.48903831377461E-01 4.15809354045493E-01 -2.17574669695863E-01 4.24612307263437E-01 3.73040932085625E-01 1.07613589902583E-04 -2.71148372442609E-02 1.42996022135943E-01 1.58324703373961E-01 -1.77100112846468E-01 - 4.90730462124065 2.64580731113758E-02 -3.54955686213747E-01 -5.72031879073916E-01 4.18478424621206E-01 -3.90143651066916E-01 3.75072445889006E-01 -2.91444414657772E-02 6.17067465089032E-02 -2.19541200472413E-01 -1.95378838979776E-01 1.74966967651773E-01 - 1.97296821520355 7.71223052117603E-02 -3.97578327977471E-02 -1.49064943364132E-01 2.36311801178838E-01 2.21697776521015E-01 -8.41922206921956E-02 -4.01247772142684E-02 -1.83676668534198E-01 3.47487393458399E-01 9.51065939787621E-02 -1.64868531539620E-03 - 1.08987057636772 2.91072909224371E-01 4.95560955568939E-01 2.52585805106619E-01 5.66567128248355E-01 5.38260987125824E-01 -5.95357551798590E-01 -1.21051328186844E-01 -8.53567487859738E-02 4.18947646015099E-01 -4.89142037138783E-01 3.37222694900083E-01 - 0.49965824032421 -1.24628711093138E-01 1.89942611271935E-01 9.03798781493512E-02 5.58742993154144E-01 5.72989747496464E-01 5.65173810716845E-01 1.20809272162607E-01 -4.59428754050748E-01 6.33334802704440E-01 2.15004425788998E-01 7.87550238637041E-01 - 0.18973785031936 -6.82660938355439E-01 -4.19246620189351E-01 4.59082708412099E-01 2.81791832071399E-01 -1.50369459188399E-02 -1.95255707823741E-01 7.80893976192119E-01 7.76028178222852E-01 4.69618666361677E-01 -2.51326934710003E-01 4.51654543612782E-01 - 0.07036624048158 6.53014043523443E-01 -5.94176803215996E-01 4.41516374093469E-01 9.53683596603560E-02 8.61192184942049E-03 3.28016928965804E-02 5.98746094647033E-01 3.75685581923060E-01 1.15907360086974E-01 7.60961937054909E-01 8.54640264892604E-03 - -Ru DZVP-MOLOPT-PBE-GTH-q16 DZVP-MOLOPT-GGA-GTH-q16 - 1 - 1 0 3 7 3 2 2 1 - 5.55717651507857 -2.53587952753213E-02 2.48903831377461E-01 4.15809354045493E-01 4.24612307263437E-01 3.73040932085625E-01 -2.71148372442609E-02 1.42996022135943E-01 -1.77100112846468E-01 - 4.90730462124065 2.64580731113758E-02 -3.54955686213747E-01 -5.72031879073916E-01 -3.90143651066916E-01 3.75072445889006E-01 6.17067465089032E-02 -2.19541200472413E-01 1.74966967651773E-01 - 1.97296821520355 7.71223052117603E-02 -3.97578327977471E-02 -1.49064943364132E-01 2.21697776521015E-01 -8.41922206921956E-02 -1.83676668534198E-01 3.47487393458399E-01 -1.64868531539620E-03 - 1.08987057636772 2.91072909224371E-01 4.95560955568939E-01 2.52585805106619E-01 5.38260987125824E-01 -5.95357551798590E-01 -8.53567487859738E-02 4.18947646015099E-01 3.37222694900083E-01 - 0.49965824032421 -1.24628711093138E-01 1.89942611271935E-01 9.03798781493512E-02 5.72989747496464E-01 5.65173810716845E-01 -4.59428754050748E-01 6.33334802704440E-01 7.87550238637041E-01 - 0.18973785031936 -6.82660938355439E-01 -4.19246620189351E-01 4.59082708412099E-01 -1.50369459188399E-02 -1.95255707823741E-01 7.76028178222852E-01 4.69618666361677E-01 4.51654543612782E-01 - 0.07036624048158 6.53014043523443E-01 -5.94176803215996E-01 4.41516374093469E-01 8.61192184942049E-03 3.28016928965804E-02 3.75685581923060E-01 1.15907360086974E-01 8.54640264892604E-03 - -############################################################################################################################# -# Rhodium -############################################################################################################################# -Rh TZV2P-MOLOPT-PBE-GTH-q17 TZV2P-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 7 4 3 3 2 - 5.19623074199323 4.96115215466119E-01 1.44895198516276E-01 9.94058925450367E-02 -1.28604093193601E-02 2.71887419240284E-01 2.25022339541141E-01 -2.01337430496006E-02 3.53942939922840E-01 2.53646797179341E-01 1.23357492180064E-02 1.25785294930667E-01 -1.49520019483399E-01 - 4.63695984057951 -7.00068025147127E-01 -2.05454937937073E-01 -1.72693078616398E-01 4.59901820897924E-01 -4.42263745604913E-01 -3.12256929646458E-01 1.95679235768432E-02 5.60828348782731E-01 -6.80163047592294E-04 -1.64090974969574E-02 -1.60129777436530E-01 1.19686486339492E-01 - 1.95112566189088 7.82578780984964E-02 -4.10809127742679E-02 8.46547233506048E-02 1.51333702092062E-01 3.82697555842601E-01 9.77233662579132E-02 4.44246423301363E-02 -7.21942585260606E-01 2.37066386526473E-01 -1.43066449093749E-01 1.21033818197211E-01 2.45747858125472E-01 - 0.91419656047343 3.01157952616897E-01 -9.20175043346206E-02 4.38887358458651E-01 7.93265954375335E-01 6.57977696798896E-01 1.16727951539000E-01 1.59391803101540E-01 1.85882987687408E-01 6.63521498366644E-01 -4.10542333580128E-01 2.48062740533247E-01 8.83616423404561E-01 - 0.39108321810540 1.61913391489596E-01 3.93455130885840E-02 -2.77898440664233E-01 8.95267253201069E-02 -1.14936395640359E-02 4.45767830017382E-01 -5.33518110843606E-01 -6.44857127562789E-02 6.01175801796542E-01 1.35186863093851E-01 8.23051400159549E-01 -1.68217147948382E-01 - 0.13902914779295 8.97555554647568E-02 6.70142022860937E-01 -5.89369588174233E-01 3.47045173356950E-01 -3.50234583751960E-01 7.19398466418882E-01 -7.14751242495642E-02 -9.31077147999663E-03 2.78449908828962E-01 7.71488334198937E-01 4.51809118711304E-01 -1.76248730139048E-01 - 0.05658856706931 -3.64255458655430E-01 6.89927813051127E-01 5.79588628888333E-01 -8.77312621025996E-02 -1.68200994180636E-01 3.35323983406620E-01 8.25882658148821E-01 -1.40456164268264E-02 1.59653641011743E-02 4.43954746043612E-01 2.84098312876461E-02 2.50575919709678E-01 - -Rh TZVP-MOLOPT-PBE-GTH-q17 TZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 7 4 3 3 1 - 5.19623074199323 4.96115215466119E-01 1.44895198516276E-01 9.94058925450367E-02 -1.28604093193601E-02 2.71887419240284E-01 2.25022339541141E-01 -2.01337430496006E-02 3.53942939922840E-01 2.53646797179341E-01 1.23357492180064E-02 1.25785294930667E-01 - 4.63695984057951 -7.00068025147127E-01 -2.05454937937073E-01 -1.72693078616398E-01 4.59901820897924E-01 -4.42263745604913E-01 -3.12256929646458E-01 1.95679235768432E-02 5.60828348782731E-01 -6.80163047592294E-04 -1.64090974969574E-02 -1.60129777436530E-01 - 1.95112566189088 7.82578780984964E-02 -4.10809127742679E-02 8.46547233506048E-02 1.51333702092062E-01 3.82697555842601E-01 9.77233662579132E-02 4.44246423301363E-02 -7.21942585260606E-01 2.37066386526473E-01 -1.43066449093749E-01 1.21033818197211E-01 - 0.91419656047343 3.01157952616897E-01 -9.20175043346206E-02 4.38887358458651E-01 7.93265954375335E-01 6.57977696798896E-01 1.16727951539000E-01 1.59391803101540E-01 1.85882987687408E-01 6.63521498366644E-01 -4.10542333580128E-01 2.48062740533247E-01 - 0.39108321810540 1.61913391489596E-01 3.93455130885840E-02 -2.77898440664233E-01 8.95267253201069E-02 -1.14936395640359E-02 4.45767830017382E-01 -5.33518110843606E-01 -6.44857127562789E-02 6.01175801796542E-01 1.35186863093851E-01 8.23051400159549E-01 - 0.13902914779295 8.97555554647568E-02 6.70142022860937E-01 -5.89369588174233E-01 3.47045173356950E-01 -3.50234583751960E-01 7.19398466418882E-01 -7.14751242495642E-02 -9.31077147999663E-03 2.78449908828962E-01 7.71488334198937E-01 4.51809118711304E-01 - 0.05658856706931 -3.64255458655430E-01 6.89927813051127E-01 5.79588628888333E-01 -8.77312621025996E-02 -1.68200994180636E-01 3.35323983406620E-01 8.25882658148821E-01 -1.40456164268264E-02 1.59653641011743E-02 4.43954746043612E-01 2.84098312876461E-02 - -Rh DZVP-MOLOPT-PBE-GTH-q17 DZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 7 3 2 2 1 - 5.19623074199323 4.96115215466119E-01 1.44895198516276E-01 9.94058925450367E-02 2.71887419240284E-01 2.25022339541141E-01 3.53942939922840E-01 2.53646797179341E-01 1.25785294930667E-01 - 4.63695984057951 -7.00068025147127E-01 -2.05454937937073E-01 -1.72693078616398E-01 -4.42263745604913E-01 -3.12256929646458E-01 5.60828348782731E-01 -6.80163047592294E-04 -1.60129777436530E-01 - 1.95112566189088 7.82578780984964E-02 -4.10809127742679E-02 8.46547233506048E-02 3.82697555842601E-01 9.77233662579132E-02 -7.21942585260606E-01 2.37066386526473E-01 1.21033818197211E-01 - 0.91419656047343 3.01157952616897E-01 -9.20175043346206E-02 4.38887358458651E-01 6.57977696798896E-01 1.16727951539000E-01 1.85882987687408E-01 6.63521498366644E-01 2.48062740533247E-01 - 0.39108321810540 1.61913391489596E-01 3.93455130885840E-02 -2.77898440664233E-01 -1.14936395640359E-02 4.45767830017382E-01 -6.44857127562789E-02 6.01175801796542E-01 8.23051400159549E-01 - 0.13902914779295 8.97555554647568E-02 6.70142022860937E-01 -5.89369588174233E-01 -3.50234583751960E-01 7.19398466418882E-01 -9.31077147999663E-03 2.78449908828962E-01 4.51809118711304E-01 - 0.05658856706931 -3.64255458655430E-01 6.89927813051127E-01 5.79588628888333E-01 -1.68200994180636E-01 3.35323983406620E-01 -1.40456164268264E-02 1.59653641011743E-02 2.84098312876461E-02 - -############################################################################################################################# -# Palladium -############################################################################################################################# -Pd TZV2P-MOLOPT-PBE-GTH-q18 TZV2P-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 7 4 3 3 2 - 5.93941157519078 1.86683141706209E-01 2.92100908662160E-01 -7.81989164735403E-02 -2.63585137305162E-01 6.70982493329773E-02 1.39155438240086E-01 -3.13260548239138E-02 1.57601611054599E-01 1.10710227205558E-02 -1.47029161277834E-01 5.02160696042052E-02 -2.38051954083725E-01 - 4.80318335286009 -3.51790964010295E-01 -5.78825839639586E-01 1.66571571776721E-01 5.50750974115170E-01 -1.75204246624218E-01 -3.24176875437649E-01 3.62053728023171E-02 -1.89723825153950E-01 -9.60510126318357E-02 1.25413722536664E-01 -7.88167070669960E-02 2.52846678868486E-01 - 2.09472744683007 2.18307087837924E-02 1.14314872829437E-01 -1.33151049195566E-01 3.28304553515303E-01 2.87121075381308E-01 4.05857162241920E-01 4.33450177533847E-02 9.36921583693483E-02 5.04787456115171E-01 7.34037158414784E-02 1.02858057697769E-01 -3.86856974174085E-01 - 0.97577526820815 1.66412880443614E-01 4.87254085782414E-01 -3.68751439759128E-01 6.55876685326938E-01 4.53763792940578E-01 5.89873300501150E-01 1.17903753799432E-01 -4.18318883899138E-01 7.29966205291165E-01 3.26006224453219E-01 2.63816708518415E-01 -6.64042552006077E-01 - 0.41705441292829 7.45188930541978E-02 3.57366035900096E-02 -5.87440266207733E-02 1.97327161752989E-01 -8.85490202545196E-02 3.08635628239968E-01 -4.13164389813764E-01 5.98854157411838E-01 4.09972440071209E-01 -4.67280652704321E-01 7.74360524958136E-01 2.71629235713658E-01 - 0.16042632101904 5.51666000767412E-01 1.00635562647778E-01 7.95904245512017E-01 2.23693806861333E-01 -7.19723237408368E-01 4.56948359905889E-01 -3.22704512614827E-01 3.67452456954034E-01 1.44592515196732E-01 1.55800373048176E-01 5.46366119549497E-01 1.57623637231900E-01 - 0.06556704041848 -7.09460537165479E-01 5.63691982342323E-01 4.18948190143138E-01 1.61618592702505E-02 -3.88096299564598E-01 2.42521784614799E-01 8.40883314184092E-01 5.11615171026448E-01 -1.18347799477022E-01 7.79974804348273E-01 1.13741277066677E-01 -4.36074927153150E-01 - -Pd TZVP-MOLOPT-PBE-GTH-q18 TZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 7 4 3 3 1 - 5.93941157519078 1.86683141706209E-01 2.92100908662160E-01 -7.81989164735403E-02 -2.63585137305162E-01 6.70982493329773E-02 1.39155438240086E-01 -3.13260548239138E-02 1.57601611054599E-01 1.10710227205558E-02 -1.47029161277834E-01 5.02160696042052E-02 - 4.80318335286009 -3.51790964010295E-01 -5.78825839639586E-01 1.66571571776721E-01 5.50750974115170E-01 -1.75204246624218E-01 -3.24176875437649E-01 3.62053728023171E-02 -1.89723825153950E-01 -9.60510126318357E-02 1.25413722536664E-01 -7.88167070669960E-02 - 2.09472744683007 2.18307087837924E-02 1.14314872829437E-01 -1.33151049195566E-01 3.28304553515303E-01 2.87121075381308E-01 4.05857162241920E-01 4.33450177533847E-02 9.36921583693483E-02 5.04787456115171E-01 7.34037158414784E-02 1.02858057697769E-01 - 0.97577526820815 1.66412880443614E-01 4.87254085782414E-01 -3.68751439759128E-01 6.55876685326938E-01 4.53763792940578E-01 5.89873300501150E-01 1.17903753799432E-01 -4.18318883899138E-01 7.29966205291165E-01 3.26006224453219E-01 2.63816708518415E-01 - 0.41705441292829 7.45188930541978E-02 3.57366035900096E-02 -5.87440266207733E-02 1.97327161752989E-01 -8.85490202545196E-02 3.08635628239968E-01 -4.13164389813764E-01 5.98854157411838E-01 4.09972440071209E-01 -4.67280652704321E-01 7.74360524958136E-01 - 0.16042632101904 5.51666000767412E-01 1.00635562647778E-01 7.95904245512017E-01 2.23693806861333E-01 -7.19723237408368E-01 4.56948359905889E-01 -3.22704512614827E-01 3.67452456954034E-01 1.44592515196732E-01 1.55800373048176E-01 5.46366119549497E-01 - 0.06556704041848 -7.09460537165479E-01 5.63691982342323E-01 4.18948190143138E-01 1.61618592702505E-02 -3.88096299564598E-01 2.42521784614799E-01 8.40883314184092E-01 5.11615171026448E-01 -1.18347799477022E-01 7.79974804348273E-01 1.13741277066677E-01 - -Pd DZVP-MOLOPT-PBE-GTH-q18 DZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 7 3 2 2 1 - 5.93941157519078 1.86683141706209E-01 2.92100908662160E-01 -7.81989164735403E-02 6.70982493329773E-02 1.39155438240086E-01 1.57601611054599E-01 1.10710227205558E-02 5.02160696042052E-02 - 4.80318335286009 -3.51790964010295E-01 -5.78825839639586E-01 1.66571571776721E-01 -1.75204246624218E-01 -3.24176875437649E-01 -1.89723825153950E-01 -9.60510126318357E-02 -7.88167070669960E-02 - 2.09472744683007 2.18307087837924E-02 1.14314872829437E-01 -1.33151049195566E-01 2.87121075381308E-01 4.05857162241920E-01 9.36921583693483E-02 5.04787456115171E-01 1.02858057697769E-01 - 0.97577526820815 1.66412880443614E-01 4.87254085782414E-01 -3.68751439759128E-01 4.53763792940578E-01 5.89873300501150E-01 -4.18318883899138E-01 7.29966205291165E-01 2.63816708518415E-01 - 0.41705441292829 7.45188930541978E-02 3.57366035900096E-02 -5.87440266207733E-02 -8.85490202545196E-02 3.08635628239968E-01 5.98854157411838E-01 4.09972440071209E-01 7.74360524958136E-01 - 0.16042632101904 5.51666000767412E-01 1.00635562647778E-01 7.95904245512017E-01 -7.19723237408368E-01 4.56948359905889E-01 3.67452456954034E-01 1.44592515196732E-01 5.46366119549497E-01 - 0.06556704041848 -7.09460537165479E-01 5.63691982342323E-01 4.18948190143138E-01 -3.88096299564598E-01 2.42521784614799E-01 5.11615171026448E-01 -1.18347799477022E-01 1.13741277066677E-01 - -############################################################################################################################# -# Silver -############################################################################################################################# - -Ag TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 2 - 2.49528137825139 7.43829680597870E-02 -5.03799701111963E-02 4.14833754981787E-01 -3.20090657303833E-02 -7.42293839607055E-02 -9.39489060597954E-01 -4.03506355709008E-01 4.70739787241210E-02 1.80862321981864E-02 -1.03088464443636E-02 -6.37003822145645E-02 - 1.14792834913842 -2.02979901205792E-01 1.43630028949176E-01 2.38013756379147E-01 5.45777762299766E-02 2.46610290741428E-01 -1.54205881907835E-01 -6.76447605213160E-01 -2.24013654161760E-01 4.50267443070874E-01 -6.91040908089038E-02 3.08492451492017E-01 - 0.46137447937199 -3.70367808150646E-01 5.88912822705150E-02 8.01999629807212E-01 4.76571057807250E-01 3.02330644306741E-01 2.27110759919116E-01 -5.50328606307433E-01 4.19980371592844E-01 -6.66114559404303E-01 -7.70987410161102E-01 -4.72650113129455E-01 - 0.17259730799281 7.76846732626140E-01 -4.50530057203387E-01 3.41661563847066E-01 1.57633223467418E-03 -8.99775431851336E-01 1.41361485484988E-01 -2.76707865274245E-01 -3.93547443115794E-01 1.70670542041163E-01 -3.67828851362128E-01 -1.87777157138215E-01 - 0.05124725807286 4.61089117701644E-01 8.77716786796573E-01 1.06425453161694E-01 8.76854736025314E-01 -1.80758725396745E-01 -1.48386266723843E-01 -1.31316670268760E-02 7.85072493958319E-01 5.69293489989371E-01 -5.15168614918606E-01 8.01321582446128E-01 - -Ag TZVP-MOLOPT-PBE-GTH-q11 TZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 1 - 2.49528137825139 7.43829680597870E-02 -5.03799701111963E-02 4.14833754981787E-01 -3.20090657303833E-02 -7.42293839607055E-02 -9.39489060597954E-01 -4.03506355709008E-01 4.70739787241210E-02 1.80862321981864E-02 -1.03088464443636E-02 - 1.14792834913842 -2.02979901205792E-01 1.43630028949176E-01 2.38013756379147E-01 5.45777762299766E-02 2.46610290741428E-01 -1.54205881907835E-01 -6.76447605213160E-01 -2.24013654161760E-01 4.50267443070874E-01 -6.91040908089038E-02 - 0.46137447937199 -3.70367808150646E-01 5.88912822705150E-02 8.01999629807212E-01 4.76571057807250E-01 3.02330644306741E-01 2.27110759919116E-01 -5.50328606307433E-01 4.19980371592844E-01 -6.66114559404303E-01 -7.70987410161102E-01 - 0.17259730799281 7.76846732626140E-01 -4.50530057203387E-01 3.41661563847066E-01 1.57633223467418E-03 -8.99775431851336E-01 1.41361485484988E-01 -2.76707865274245E-01 -3.93547443115794E-01 1.70670542041163E-01 -3.67828851362128E-01 - 0.05124725807286 4.61089117701644E-01 8.77716786796573E-01 1.06425453161694E-01 8.76854736025314E-01 -1.80758725396745E-01 -1.48386266723843E-01 -1.31316670268760E-02 7.85072493958319E-01 5.69293489989371E-01 -5.15168614918606E-01 - -Ag DZVP-MOLOPT-PBE-GTH-q11 DZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 5 2 2 2 1 - 2.49528137825139 7.43829680597870E-02 -5.03799701111963E-02 -3.20090657303833E-02 -7.42293839607055E-02 -4.03506355709008E-01 4.70739787241210E-02 -1.03088464443636E-02 - 1.14792834913842 -2.02979901205792E-01 1.43630028949176E-01 5.45777762299766E-02 2.46610290741428E-01 -6.76447605213160E-01 -2.24013654161760E-01 -6.91040908089038E-02 - 0.46137447937199 -3.70367808150646E-01 5.88912822705150E-02 4.76571057807250E-01 3.02330644306741E-01 -5.50328606307433E-01 4.19980371592844E-01 -7.70987410161102E-01 - 0.17259730799281 7.76846732626140E-01 -4.50530057203387E-01 1.57633223467418E-03 -8.99775431851336E-01 -2.76707865274245E-01 -3.93547443115794E-01 -3.67828851362128E-01 - 0.05124725807286 4.61089117701644E-01 8.77716786796573E-01 8.76854736025314E-01 -1.80758725396745E-01 -1.31316670268760E-02 7.85072493958319E-01 -5.15168614918606E-01 - -############################################################################################################################# -# Cadmium -############################################################################################################################# - -Cd TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 3 3 3 2 - 2.55560482126396 5.35259389665903E-02 -6.24871417078461E-02 -2.44750943197587E-01 -3.10557138654090E-03 -4.51471851801847E-02 4.95288016553059E-01 -4.69210159640236E-01 -4.36476920520022E-03 -9.81792212416582E-03 -1.00570111811859E-02 -5.85676782706487E-03 - 1.22087664423366 -1.26721502482261E-01 1.82542672615949E-01 8.48445115124696E-01 -6.88864879568560E-02 1.36946957261954E-01 -7.39688605954602E-01 -6.77964045069899E-01 -3.94486584513382E-01 4.53127728114464E-01 -2.13371045397577E-02 9.41190181185531E-03 - 0.53090757650415 -4.39408103279298E-01 1.15435392177201E-01 2.93085480222168E-01 1.51052337883151E-01 2.57183362415415E-01 4.40096936086960E-01 -5.18485633560705E-01 3.34851989789827E-01 -3.89763542891627E-01 -6.51173567268788E-01 -8.34469930331242E-02 - 0.22057315545332 6.79819747303587E-01 -5.57478178079980E-01 3.66522303290693E-01 -6.58564684562710E-02 -9.50939922771122E-01 5.87014042005680E-04 -2.26632505426917E-01 4.09418640976577E-01 -4.55475917117980E-01 -7.55724344978213E-01 -1.47108154196995E-02 - 0.07088369574410 5.70825949493329E-01 7.99165990888584E-01 4.06076789376405E-04 9.83916217970735E-01 -9.36869464960379E-02 -1.17749263867164E-01 -4.11521055543761E-03 7.51406550931943E-01 6.59700644214548E-01 -6.55536741430433E-02 9.96341962198883E-01 - -Cd TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 3 3 3 1 - 2.55560482126396 5.35259389665903E-02 -6.24871417078461E-02 -2.44750943197587E-01 -3.10557138654090E-03 -4.51471851801847E-02 4.95288016553059E-01 -4.69210159640236E-01 -4.36476920520022E-03 -9.81792212416582E-03 -1.00570111811859E-02 - 1.22087664423366 -1.26721502482261E-01 1.82542672615949E-01 8.48445115124696E-01 -6.88864879568560E-02 1.36946957261954E-01 -7.39688605954602E-01 -6.77964045069899E-01 -3.94486584513382E-01 4.53127728114464E-01 -2.13371045397577E-02 - 0.53090757650415 -4.39408103279298E-01 1.15435392177201E-01 2.93085480222168E-01 1.51052337883151E-01 2.57183362415415E-01 4.40096936086960E-01 -5.18485633560705E-01 3.34851989789827E-01 -3.89763542891627E-01 -6.51173567268788E-01 - 0.22057315545332 6.79819747303587E-01 -5.57478178079980E-01 3.66522303290693E-01 -6.58564684562710E-02 -9.50939922771122E-01 5.87014042005680E-04 -2.26632505426917E-01 4.09418640976577E-01 -4.55475917117980E-01 -7.55724344978213E-01 - 0.07088369574410 5.70825949493329E-01 7.99165990888584E-01 4.06076789376405E-04 9.83916217970735E-01 -9.36869464960379E-02 -1.17749263867164E-01 -4.11521055543761E-03 7.51406550931943E-01 6.59700644214548E-01 -6.55536741430433E-02 - -Cd DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 2 2 2 1 - 2.55560482126396 5.35259389665903E-02 -6.24871417078461E-02 -3.10557138654090E-03 -4.51471851801847E-02 -4.69210159640236E-01 -4.36476920520022E-03 -1.00570111811859E-02 - 1.22087664423366 -1.26721502482261E-01 1.82542672615949E-01 -6.88864879568560E-02 1.36946957261954E-01 -6.77964045069899E-01 -3.94486584513382E-01 -2.13371045397577E-02 - 0.53090757650415 -4.39408103279298E-01 1.15435392177201E-01 1.51052337883151E-01 2.57183362415415E-01 -5.18485633560705E-01 3.34851989789827E-01 -6.51173567268788E-01 - 0.22057315545332 6.79819747303587E-01 -5.57478178079980E-01 -6.58564684562710E-02 -9.50939922771122E-01 -2.26632505426917E-01 4.09418640976577E-01 -7.55724344978213E-01 - 0.07088369574410 5.70825949493329E-01 7.99165990888584E-01 9.83916217970735E-01 -9.36869464960379E-02 -4.11521055543761E-03 7.51406550931943E-01 -6.55536741430433E-02 - -############################################################################################################################# -# Indium -############################################################################################################################# - -In TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 2.94392847621039 -2.26423827344520E-02 -3.70355059586603E-02 -4.02508419001510E-03 4.53209855561666E-03 9.49900197232519E-03 1.10696945736235E-01 3.96793100935004E-01 -1.42378452388933E-01 9.54167411573709E-03 -8.11287771101741E-03 5.26363747844077E-03 - 1.55592284117988 4.57104374927485E-02 -2.51842275920907E-02 1.51345264024024E-01 1.90925832010776E-03 1.35504757154070E-02 -1.33288978350481E-01 5.85090452932996E-01 -2.58718835981511E-01 1.92284319895483E-01 5.23753719756188E-02 -3.23560302632453E-02 - 0.75074694380926 1.36771994515889E-01 6.16654354045477E-01 -4.83958590037415E-01 -1.66824555941073E-01 -3.67759999134696E-01 -5.43505881428148E-01 4.95028814516215E-01 -3.58549224891017E-01 1.32329241330674E-01 1.06105966669354E-01 -2.18094967005779E-01 - 0.32901090636928 2.94327106832685E-02 -5.99360586429217E-01 1.94483540936865E-01 2.28347564924812E-01 6.87602467968575E-01 2.91814055589882E-01 4.48623312052438E-01 4.76999346608045E-01 -6.49594029651206E-01 8.98052355786841E-01 -2.57032340516644E-01 - 0.12522706273502 -7.70402249618553E-01 -2.63643940959128E-01 -5.67424301063283E-01 7.30098565558540E-01 2.04716889181275E-01 -6.11413277359857E-01 1.76799636867643E-01 4.91179917579035E-01 4.19918411472343E-03 3.01491495883188E-01 -7.73259164195641E-02 - 0.04547344485117 -6.19923696311878E-01 4.34730138645225E-01 6.18925122895542E-01 6.22060171135144E-01 -5.91415740349655E-01 4.64327419539521E-01 1.50498777477713E-01 5.61648738480116E-01 7.23487824472898E-01 2.97552297317038E-01 9.37717998852138E-01 - -In TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 2.94392847621039 -2.26423827344520E-02 -3.70355059586603E-02 -4.02508419001510E-03 4.53209855561666E-03 9.49900197232519E-03 1.10696945736235E-01 3.96793100935004E-01 -1.42378452388933E-01 9.54167411573709E-03 -8.11287771101741E-03 - 1.55592284117988 4.57104374927485E-02 -2.51842275920907E-02 1.51345264024024E-01 1.90925832010776E-03 1.35504757154070E-02 -1.33288978350481E-01 5.85090452932996E-01 -2.58718835981511E-01 1.92284319895483E-01 5.23753719756188E-02 - 0.75074694380926 1.36771994515889E-01 6.16654354045477E-01 -4.83958590037415E-01 -1.66824555941073E-01 -3.67759999134696E-01 -5.43505881428148E-01 4.95028814516215E-01 -3.58549224891017E-01 1.32329241330674E-01 1.06105966669354E-01 - 0.32901090636928 2.94327106832685E-02 -5.99360586429217E-01 1.94483540936865E-01 2.28347564924812E-01 6.87602467968575E-01 2.91814055589882E-01 4.48623312052438E-01 4.76999346608045E-01 -6.49594029651206E-01 8.98052355786841E-01 - 0.12522706273502 -7.70402249618553E-01 -2.63643940959128E-01 -5.67424301063283E-01 7.30098565558540E-01 2.04716889181275E-01 -6.11413277359857E-01 1.76799636867643E-01 4.91179917579035E-01 4.19918411472343E-03 3.01491495883188E-01 - 0.04547344485117 -6.19923696311878E-01 4.34730138645225E-01 6.18925122895542E-01 6.22060171135144E-01 -5.91415740349655E-01 4.64327419539521E-01 1.50498777477713E-01 5.61648738480116E-01 7.23487824472898E-01 2.97552297317038E-01 - -In DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.94392847621039 -2.26423827344520E-02 -3.70355059586603E-02 4.53209855561666E-03 9.49900197232519E-03 3.96793100935004E-01 -1.42378452388933E-01 -8.11287771101741E-03 - 1.55592284117988 4.57104374927485E-02 -2.51842275920907E-02 1.90925832010776E-03 1.35504757154070E-02 5.85090452932996E-01 -2.58718835981511E-01 5.23753719756188E-02 - 0.75074694380926 1.36771994515889E-01 6.16654354045477E-01 -1.66824555941073E-01 -3.67759999134696E-01 4.95028814516215E-01 -3.58549224891017E-01 1.06105966669354E-01 - 0.32901090636928 2.94327106832685E-02 -5.99360586429217E-01 2.28347564924812E-01 6.87602467968575E-01 4.48623312052438E-01 4.76999346608045E-01 8.98052355786841E-01 - 0.12522706273502 -7.70402249618553E-01 -2.63643940959128E-01 7.30098565558540E-01 2.04716889181275E-01 1.76799636867643E-01 4.91179917579035E-01 3.01491495883188E-01 - 0.04547344485117 -6.19923696311878E-01 4.34730138645225E-01 6.22060171135144E-01 -5.91415740349655E-01 1.50498777477713E-01 5.61648738480116E-01 2.97552297317038E-01 - -############################################################################################################################# -# Tin -############################################################################################################################# - -Sn TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 3 3 2 - 0.59961172890850 6.99092564646815E-01 -1.26109607584749E-01 -1.75163713316308E-01 6.61154517656062E-01 -8.12513679262652E-02 -1.41097811734026E-01 6.05647926442826E-01 1.17976690036750E-01 - 0.52402382116251 -7.01502502712157E-01 -1.07012291668306E-01 1.83687333401826E-02 -7.42951641155934E-01 -1.61646405314857E-02 1.21458596904164E-03 -7.30390557467065E-01 -3.01937797459303E-01 - 0.15461678148659 -8.24427963996816E-02 7.32283990072159E-01 -6.74373249791148E-01 -3.10291660592905E-02 7.52931786972616E-01 -6.57193890551266E-01 -2.38420688335567E-01 8.29201652866732E-01 - 0.05364363721673 1.11207059424840E-01 6.60609486906384E-01 7.17078087197514E-01 9.96732338210657E-02 6.52863418926824E-01 7.40395922818922E-01 -2.07064719670082E-01 4.55345677432517E-01 - -Sn TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 0.59961172890850 6.99092564646815E-01 -1.26109607584749E-01 -1.75163713316308E-01 6.61154517656062E-01 -8.12513679262652E-02 -1.41097811734026E-01 6.05647926442826E-01 - 0.52402382116251 -7.01502502712157E-01 -1.07012291668306E-01 1.83687333401826E-02 -7.42951641155934E-01 -1.61646405314857E-02 1.21458596904164E-03 -7.30390557467065E-01 - 0.15461678148659 -8.24427963996816E-02 7.32283990072159E-01 -6.74373249791148E-01 -3.10291660592905E-02 7.52931786972616E-01 -6.57193890551266E-01 -2.38420688335567E-01 - 0.05364363721673 1.11207059424840E-01 6.60609486906384E-01 7.17078087197514E-01 9.96732338210657E-02 6.52863418926824E-01 7.40395922818922E-01 -2.07064719670082E-01 - -Sn DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 0.59961172890850 6.99092564646815E-01 -1.26109607584749E-01 6.61154517656062E-01 -8.12513679262652E-02 6.05647926442826E-01 - 0.52402382116251 -7.01502502712157E-01 -1.07012291668306E-01 -7.42951641155934E-01 -1.61646405314857E-02 -7.30390557467065E-01 - 0.15461678148659 -8.24427963996816E-02 7.32283990072159E-01 -3.10291660592905E-02 7.52931786972616E-01 -2.38420688335567E-01 - 0.05364363721673 1.11207059424840E-01 6.60609486906384E-01 9.96732338210657E-02 6.52863418926824E-01 -2.07064719670082E-01 - -Sn TZV2P-MOLOPT-PBE-GTH-q14 TZV2P-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 3 3 3 2 - 3.05190618706472 -2.29184199159427E-02 -3.12516459365870E-02 1.90631852518561E-03 1.37591750194734E-04 1.83743565432663E-02 -8.85904227618763E-03 3.73849947010921E-01 -2.02672466708422E-01 -1.22456506341620E-02 -4.71217635037864E-02 -7.26738827855778E-02 - 1.61418904327456 6.21405026676682E-02 4.79557272285961E-03 1.15489175051934E-01 8.88417109637286E-03 -1.23329415779917E-02 6.90235393210693E-02 5.57477331320594E-01 -4.09733954164893E-01 1.69376672300502E-01 1.61869520147055E-01 1.80893959962964E-01 - 0.76676842110154 1.43649466994114E-01 5.58714449339587E-01 -4.71295455125760E-01 -1.04117546616920E-01 -2.96593612919576E-01 -4.43055820903561E-01 4.04037712837719E-01 -4.11915475895180E-01 2.08183842655919E-02 -6.63685858583140E-02 -6.01627677091215E-01 - 0.34872250912496 -3.08451683028056E-02 -6.81024207812702E-01 1.80882746927963E-01 1.76191795309106E-01 7.78533966485755E-01 3.55929734591351E-01 5.39561188191345E-01 5.49880674735276E-01 -5.49989276199146E-01 9.31585800682407E-01 -2.54484627078078E-01 - 0.13910761918828 -7.89170956597526E-01 -1.93821640185589E-01 -5.65722885254331E-01 7.35390739812916E-01 2.17777737403747E-01 -6.20014948979932E-01 2.57994744522249E-01 4.55783913129735E-01 2.62645786320164E-01 -2.00360881510075E-01 -7.27595368916377E-01 - 0.05172988347896 -5.92651593640303E-01 4.30671221904281E-01 6.41699508599326E-01 6.45939238723024E-01 -5.07937230834903E-01 5.36427343661894E-01 1.68882221636585E-01 3.33556392302105E-01 7.74117025256342E-01 2.43262043463931E-01 7.66979392160375E-02 - -Sn TZVP-MOLOPT-PBE-GTH-q14 TZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 3 3 3 1 - 3.05190618706472 -2.29184199159427E-02 -3.12516459365870E-02 1.90631852518561E-03 1.37591750194734E-04 1.83743565432663E-02 -8.85904227618763E-03 3.73849947010921E-01 -2.02672466708422E-01 -1.22456506341620E-02 -4.71217635037864E-02 - 1.61418904327456 6.21405026676682E-02 4.79557272285961E-03 1.15489175051934E-01 8.88417109637286E-03 -1.23329415779917E-02 6.90235393210693E-02 5.57477331320594E-01 -4.09733954164893E-01 1.69376672300502E-01 1.61869520147055E-01 - 0.76676842110154 1.43649466994114E-01 5.58714449339587E-01 -4.71295455125760E-01 -1.04117546616920E-01 -2.96593612919576E-01 -4.43055820903561E-01 4.04037712837719E-01 -4.11915475895180E-01 2.08183842655919E-02 -6.63685858583140E-02 - 0.34872250912496 -3.08451683028056E-02 -6.81024207812702E-01 1.80882746927963E-01 1.76191795309106E-01 7.78533966485755E-01 3.55929734591351E-01 5.39561188191345E-01 5.49880674735276E-01 -5.49989276199146E-01 9.31585800682407E-01 - 0.13910761918828 -7.89170956597526E-01 -1.93821640185589E-01 -5.65722885254331E-01 7.35390739812916E-01 2.17777737403747E-01 -6.20014948979932E-01 2.57994744522249E-01 4.55783913129735E-01 2.62645786320164E-01 -2.00360881510075E-01 - 0.05172988347896 -5.92651593640303E-01 4.30671221904281E-01 6.41699508599326E-01 6.45939238723024E-01 -5.07937230834903E-01 5.36427343661894E-01 1.68882221636585E-01 3.33556392302105E-01 7.74117025256342E-01 2.43262043463931E-01 - -Sn DZVP-MOLOPT-PBE-GTH-q14 DZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 2 2 2 1 - 3.05190618706472 -2.29184199159427E-02 -3.12516459365870E-02 1.37591750194734E-04 1.83743565432663E-02 3.73849947010921E-01 -2.02672466708422E-01 -7.26738827855778E-02 - 1.61418904327456 6.21405026676682E-02 4.79557272285961E-03 8.88417109637286E-03 -1.23329415779917E-02 5.57477331320594E-01 -4.09733954164893E-01 1.80893959962964E-01 - 0.76676842110154 1.43649466994114E-01 5.58714449339587E-01 -1.04117546616920E-01 -2.96593612919576E-01 4.04037712837719E-01 -4.11915475895180E-01 -6.01627677091215E-01 - 0.34872250912496 -3.08451683028056E-02 -6.81024207812702E-01 1.76191795309106E-01 7.78533966485755E-01 5.39561188191345E-01 5.49880674735276E-01 -2.54484627078078E-01 - 0.13910761918828 -7.89170956597526E-01 -1.93821640185589E-01 7.35390739812916E-01 2.17777737403747E-01 2.57994744522249E-01 4.55783913129735E-01 -7.27595368916377E-01 - 0.05172988347896 -5.92651593640303E-01 4.30671221904281E-01 6.45939238723024E-01 -5.07937230834903E-01 1.68882221636585E-01 3.33556392302105E-01 7.66979392160375E-02 - -############################################################################################################################# -# Antimon -############################################################################################################################# - -Sb TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 0.67154457439573 1.20196992223028E-01 -7.08558571690013E-01 -2.03822996969301E-01 8.85396903349421E-02 -6.76099280388188E-01 -6.25534459725189E-02 6.44694763164429E-01 1.03296960703309E-01 -6.00424230812031E-01 - 0.61486898382532 6.16533587697633E-02 6.84438380412987E-01 2.50500419215365E-02 -1.41115342432954E-02 7.21032414048743E-01 1.25158481400473E-01 -7.04631534858150E-01 -1.59942027256978E-01 7.69202982134659E-01 - 0.18826959221073 -5.16615855874109E-01 1.19173610953641E-01 -8.46973946029880E-01 -5.72006131586826E-01 6.96192550204401E-02 -8.14768427490824E-01 -2.82532298359037E-01 3.42662375870070E-01 2.08935116684256E-01 - 0.06744009092761 -8.45493704218078E-01 -1.23638603819866E-01 4.90371100344174E-01 -8.15334638822470E-01 -1.34741160303802E-01 5.62649829374026E-01 -8.96580326338248E-02 9.19962380746879E-01 6.45262144020865E-02 - -Sb TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 0.67154457439573 1.20196992223028E-01 -7.08558571690013E-01 -2.03822996969301E-01 8.85396903349421E-02 -6.76099280388188E-01 -6.25534459725189E-02 6.44694763164429E-01 - 0.61486898382532 6.16533587697633E-02 6.84438380412987E-01 2.50500419215365E-02 -1.41115342432954E-02 7.21032414048743E-01 1.25158481400473E-01 -7.04631534858150E-01 - 0.18826959221073 -5.16615855874109E-01 1.19173610953641E-01 -8.46973946029880E-01 -5.72006131586826E-01 6.96192550204401E-02 -8.14768427490824E-01 -2.82532298359037E-01 - 0.06744009092761 -8.45493704218078E-01 -1.23638603819866E-01 4.90371100344174E-01 -8.15334638822470E-01 -1.34741160303802E-01 5.62649829374026E-01 -8.96580326338248E-02 - -Sb DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 0.67154457439573 1.20196992223028E-01 -7.08558571690013E-01 8.85396903349421E-02 -6.76099280388188E-01 6.44694763164429E-01 - 0.61486898382532 6.16533587697633E-02 6.84438380412987E-01 -1.41115342432954E-02 7.21032414048743E-01 -7.04631534858150E-01 - 0.18826959221073 -5.16615855874109E-01 1.19173610953641E-01 -5.72006131586826E-01 6.96192550204401E-02 -2.82532298359037E-01 - 0.06744009092761 -8.45493704218078E-01 -1.23638603819866E-01 -8.15334638822470E-01 -1.34741160303802E-01 -8.96580326338248E-02 - -############################################################################################################################# -# Tellur -############################################################################################################################# - -Te TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.50205839327801 3.53437957145403E-02 6.61636370488983E-01 6.65638751630474E-01 5.25562030785577E-01 -6.28838053621472E-01 -5.62990220988737E-01 -1.92791767237288E-01 3.33550603619049E-01 -6.46107410396259E-01 - 1.44507897451806 -8.29121941884682E-02 -7.29100101420905E-01 6.69446459516736E-01 -3.01410152494752E-01 -4.59116405576963E-01 7.36473949537009E-02 2.65247453992087E-01 -2.92539055322303E-01 6.81230108010078E-01 - 0.27753525913609 5.37552254138795E-02 1.48739411121263E-01 3.29485449573766E-01 5.67608817357596E-01 5.78121371345986E-01 -2.18938326674602E-01 -8.92820781550710E-01 -4.30737059564398E-01 3.41125203650915E-01 - 0.09445921782988 9.94478134450449E-01 -9.23414475384237E-02 1.43467308995969E-02 5.57455560764750E-01 -2.44029728600195E-01 7.93526358352709E-01 -3.08781758961600E-01 7.85894701250949E-01 -4.58731904900900E-02 - -Te TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.50205839327801 3.53437957145403E-02 6.61636370488983E-01 6.65638751630474E-01 5.25562030785577E-01 -6.28838053621472E-01 -5.62990220988737E-01 -1.92791767237288E-01 - 1.44507897451806 -8.29121941884682E-02 -7.29100101420905E-01 6.69446459516736E-01 -3.01410152494752E-01 -4.59116405576963E-01 7.36473949537009E-02 2.65247453992087E-01 - 0.27753525913609 5.37552254138795E-02 1.48739411121263E-01 3.29485449573766E-01 5.67608817357596E-01 5.78121371345986E-01 -2.18938326674602E-01 -8.92820781550710E-01 - 0.09445921782988 9.94478134450449E-01 -9.23414475384237E-02 1.43467308995969E-02 5.57455560764750E-01 -2.44029728600195E-01 7.93526358352709E-01 -3.08781758961600E-01 - -Te DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.50205839327801 3.53437957145403E-02 6.61636370488983E-01 5.25562030785577E-01 -6.28838053621472E-01 -1.92791767237288E-01 - 1.44507897451806 -8.29121941884682E-02 -7.29100101420905E-01 -3.01410152494752E-01 -4.59116405576963E-01 2.65247453992087E-01 - 0.27753525913609 5.37552254138795E-02 1.48739411121263E-01 5.67608817357596E-01 5.78121371345986E-01 -8.92820781550710E-01 - 0.09445921782988 9.94478134450449E-01 -9.23414475384237E-02 5.57455560764750E-01 -2.44029728600195E-01 -3.08781758961600E-01 - -############################################################################################################################# -# Iodine -############################################################################################################################# - -I TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 0.86721959599302 -2.01917559324081E-01 -6.94739759641125E-01 -1.57810498959278E-01 8.00269806048058E-03 -7.06604968245553E-01 -2.28186310999968E-02 6.42760248870165E-01 2.66955608453880E-02 -6.15120054640663E-01 - 0.80345194505052 4.00589384955995E-01 5.33925402778252E-01 -4.95297041932935E-01 4.24047170919670E-02 7.06899679596510E-01 -5.13140307892417E-02 -6.90334314590361E-01 3.50324459591047E-02 7.46112948001898E-01 - 0.23725655265447 -3.34860139051596E-01 4.02768546920285E-01 7.03146554969275E-01 9.09192526032495E-01 -3.05435576240457E-02 -4.11716144920035E-01 -3.27101264753926E-01 -1.93665709619104E-01 2.54743944257322E-01 - 0.08675847927232 8.28629067298227E-01 -2.64646610130556E-01 4.85140813481559E-01 4.14133731297940E-01 8.32784033946866E-03 9.09580120897036E-01 -5.74678968451170E-02 9.80078398741142E-01 -6.95054436766267E-03 - -I TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 0.86721959599302 -2.01917559324081E-01 -6.94739759641125E-01 -1.57810498959278E-01 8.00269806048058E-03 -7.06604968245553E-01 -2.28186310999968E-02 6.42760248870165E-01 - 0.80345194505052 4.00589384955995E-01 5.33925402778252E-01 -4.95297041932935E-01 4.24047170919670E-02 7.06899679596510E-01 -5.13140307892417E-02 -6.90334314590361E-01 - 0.23725655265447 -3.34860139051596E-01 4.02768546920285E-01 7.03146554969275E-01 9.09192526032495E-01 -3.05435576240457E-02 -4.11716144920035E-01 -3.27101264753926E-01 - 0.08675847927232 8.28629067298227E-01 -2.64646610130556E-01 4.85140813481559E-01 4.14133731297940E-01 8.32784033946866E-03 9.09580120897036E-01 -5.74678968451170E-02 - -I DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 0.86721959599302 -2.01917559324081E-01 -6.94739759641125E-01 8.00269806048058E-03 -7.06604968245553E-01 6.42760248870165E-01 - 0.80345194505052 4.00589384955995E-01 5.33925402778252E-01 4.24047170919670E-02 7.06899679596510E-01 -6.90334314590361E-01 - 0.23725655265447 -3.34860139051596E-01 4.02768546920285E-01 9.09192526032495E-01 -3.05435576240457E-02 -3.27101264753926E-01 - 0.08675847927232 8.28629067298227E-01 -2.64646610130556E-01 4.14133731297940E-01 8.32784033946866E-03 -5.74678968451170E-02 - -############################################################################################################################# -# Xenon -############################################################################################################################# - -Xe TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 - 1 - 2 0 3 4 3 3 2 1 - 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 6.57783254878040E-01 -6.75424329937173E-01 6.02366602681447E-02 -5.84709311468914E-01 3.66538091049708E-01 1.52049259577109E-01 1.45443798560202E-02 - 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 7.14336328063572E-01 6.86268895099868E-01 -1.86488403820151E-01 -6.82017218191265E-01 -3.93548769815277E-01 -2.13488675286906E-01 9.23129345954241E-02 - 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 -1.16315348552382E-02 2.69846248571973E-01 6.12359664034117E-01 2.76622870545375E-01 -6.19270173644334E-01 7.66869565223738E-01 9.89139533772180E-01 - 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -2.38557136568193E-01 -4.46993053190667E-03 -7.65904211938005E-01 3.41243787728705E-01 -5.72078356189984E-01 -5.85845268069864E-01 -1.13444990413590E-01 - -Xe TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 - 1 - 2 0 2 4 3 3 1 - 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 6.57783254878040E-01 -6.75424329937173E-01 6.02366602681447E-02 -5.84709311468914E-01 3.66538091049708E-01 - 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 7.14336328063572E-01 6.86268895099868E-01 -1.86488403820151E-01 -6.82017218191265E-01 -3.93548769815277E-01 - 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 -1.16315348552382E-02 2.69846248571973E-01 6.12359664034117E-01 2.76622870545375E-01 -6.19270173644334E-01 - 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -2.38557136568193E-01 -4.46993053190667E-03 -7.65904211938005E-01 3.41243787728705E-01 -5.72078356189984E-01 - -Xe DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 - 1 - 2 0 2 4 2 2 1 - 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 -6.75424329937173E-01 6.02366602681447E-02 3.66538091049708E-01 - 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 6.86268895099868E-01 -1.86488403820151E-01 -3.93548769815277E-01 - 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 2.69846248571973E-01 6.12359664034117E-01 -6.19270173644334E-01 - 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -4.46993053190667E-03 -7.65904211938005E-01 -5.72078356189984E-01 - -############################################################################################################################# -# Cesium -############################################################################################################################# - -Cs TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 4 3 2 - 2.03586659984989 1.48668808859277E-01 5.57069891270270E-01 2.69942260838389E-03 5.09975020580178E-01 3.96065918076454E-01 1.82377320330801E-01 1.21587192421517E-01 -2.12208404514939E-01 4.57424233546713E-02 - 1.80235406440021 -1.82770902176198E-01 -7.39743135141842E-01 -1.96184587543873E-02 6.09784974316604E-01 -5.52230183247782E-01 -2.46605257505474E-01 -1.43009445045367E-01 2.87468896489680E-01 3.07109438211189E-02 - 0.56886095348966 -4.15583057275952E-02 1.68000781718658E-01 5.07264807412093E-02 1.52280414847311E-01 3.40075120006395E-01 1.17434128420167E-01 5.30711249735671E-01 -1.82398168688191E-01 -1.68222213261923E-01 - 0.24807371268664 -2.58039414764323E-01 2.76885138477244E-01 3.77116605599410E-01 5.09242626644709E-01 5.16688864594553E-01 1.58980936668793E-01 -7.28292516526979E-01 -4.91150222025855E-01 -5.52778206664245E-01 - 0.09384053442972 3.62905689516974E-01 5.62880370198870E-02 -8.07524575482882E-01 2.80519308314689E-01 7.09338577071279E-02 2.48479896485215E-01 3.75432111983405E-01 -6.61125049807166E-01 -3.75608840400677E-02 - 0.03241980890594 8.62832782617472E-01 -1.85459549690637E-01 4.50246353808296E-01 8.29415674226325E-02 -3.87973621572123E-01 8.97282780566094E-01 -1.08402778254766E-01 -4.00930495952664E-01 8.13444029929354E-01 - -Cs TZVP-MOLOPT-PBE-GTH-q9 TZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 4 3 1 - 2.03586659984989 1.48668808859277E-01 5.57069891270270E-01 2.69942260838389E-03 5.09975020580178E-01 3.96065918076454E-01 1.82377320330801E-01 1.21587192421517E-01 -2.12208404514939E-01 - 1.80235406440021 -1.82770902176198E-01 -7.39743135141842E-01 -1.96184587543873E-02 6.09784974316604E-01 -5.52230183247782E-01 -2.46605257505474E-01 -1.43009445045367E-01 2.87468896489680E-01 - 0.56886095348966 -4.15583057275952E-02 1.68000781718658E-01 5.07264807412093E-02 1.52280414847311E-01 3.40075120006395E-01 1.17434128420167E-01 5.30711249735671E-01 -1.82398168688191E-01 - 0.24807371268664 -2.58039414764323E-01 2.76885138477244E-01 3.77116605599410E-01 5.09242626644709E-01 5.16688864594553E-01 1.58980936668793E-01 -7.28292516526979E-01 -4.91150222025855E-01 - 0.09384053442972 3.62905689516974E-01 5.62880370198870E-02 -8.07524575482882E-01 2.80519308314689E-01 7.09338577071279E-02 2.48479896485215E-01 3.75432111983405E-01 -6.61125049807166E-01 - 0.03241980890594 8.62832782617472E-01 -1.85459549690637E-01 4.50246353808296E-01 8.29415674226325E-02 -3.87973621572123E-01 8.97282780566094E-01 -1.08402778254766E-01 -4.00930495952664E-01 - -Cs DZVP-MOLOPT-PBE-GTH-q9 DZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 3 2 1 - 2.03586659984989 1.48668808859277E-01 5.57069891270270E-01 2.69942260838389E-03 3.96065918076454E-01 1.82377320330801E-01 -2.12208404514939E-01 - 1.80235406440021 -1.82770902176198E-01 -7.39743135141842E-01 -1.96184587543873E-02 -5.52230183247782E-01 -2.46605257505474E-01 2.87468896489680E-01 - 0.56886095348966 -4.15583057275952E-02 1.68000781718658E-01 5.07264807412093E-02 3.40075120006395E-01 1.17434128420167E-01 -1.82398168688191E-01 - 0.24807371268664 -2.58039414764323E-01 2.76885138477244E-01 3.77116605599410E-01 5.16688864594553E-01 1.58980936668793E-01 -4.91150222025855E-01 - 0.09384053442972 3.62905689516974E-01 5.62880370198870E-02 -8.07524575482882E-01 7.09338577071279E-02 2.48479896485215E-01 -6.61125049807166E-01 - 0.03241980890594 8.62832782617472E-01 -1.85459549690637E-01 4.50246353808296E-01 -3.87973621572123E-01 8.97282780566094E-01 -4.00930495952664E-01 - -############################################################################################################################# -# Barium -############################################################################################################################# - -Ba TZV2P-MOLOPT-PBE-GTH-q10 TZV2P-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 3.24121264117369 -7.50845982536849E-02 -7.62276170931673E-02 9.90701322553655E-03 -1.49692592687578E-01 3.22960690667743E-02 2.66917131557057E-02 -1.23541494550103E-02 3.59477490358825E-03 2.89817727769344E-02 - 1.42792257315340 5.30122176503725E-01 4.28115819238079E-01 6.55761495688918E-02 4.77373749000224E-01 -3.17074488069771E-01 -2.53711469331334E-01 3.54448640295147E-02 -1.53469815257147E-01 -2.09188720389401E-01 - 0.30394790470453 -5.26520328310170E-01 -1.10637137409024E-01 -3.87185118487320E-01 -7.28070770100082E-02 6.00846911831781E-01 4.14021203531887E-01 -3.07143872047166E-01 6.91209312158899E-01 5.22707356516506E-01 - 0.11517228031639 -1.76794338287444E-01 -4.74520155982469E-01 7.88499144567381E-01 2.54251962069584E-01 -3.14400887601443E-02 3.58912662130343E-01 8.96833814459487E-01 6.13452403022850E-01 -5.63281073284741E-01 - 0.78005184104870 -3.47093640403334E-01 -7.75046205124139E-02 -2.90388694243652E-01 8.22814425212221E-01 4.15242266154135E-01 3.02877540260361E-01 1.09436107354834E-01 2.49604382229068E-01 3.14261971921360E-01 - 0.03821227945551 5.33271874095431E-01 -7.53318840134735E-01 -3.73674736891059E-01 5.23251607130804E-02 -6.03315094041473E-01 7.36852347742002E-01 -2.96591513901047E-01 2.45025675758048E-01 -5.15878862753036E-01 - -Ba TZVP-MOLOPT-PBE-GTH-q10 TZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 3.24121264117369 -7.50845982536849E-02 -7.62276170931673E-02 9.90701322553655E-03 -1.49692592687578E-01 3.22960690667743E-02 2.66917131557057E-02 3.59477490358825E-03 - 1.42792257315340 5.30122176503725E-01 4.28115819238079E-01 6.55761495688918E-02 4.77373749000224E-01 -3.17074488069771E-01 -2.53711469331334E-01 -1.53469815257147E-01 - 0.30394790470453 -5.26520328310170E-01 -1.10637137409024E-01 -3.87185118487320E-01 -7.28070770100082E-02 6.00846911831781E-01 4.14021203531887E-01 6.91209312158899E-01 - 0.11517228031639 -1.76794338287444E-01 -4.74520155982469E-01 7.88499144567381E-01 2.54251962069584E-01 -3.14400887601443E-02 3.58912662130343E-01 6.13452403022850E-01 - 0.78005184104870 -3.47093640403334E-01 -7.75046205124139E-02 -2.90388694243652E-01 8.22814425212221E-01 4.15242266154135E-01 3.02877540260361E-01 2.49604382229068E-01 - 0.03821227945551 5.33271874095431E-01 -7.53318840134735E-01 -3.73674736891059E-01 5.23251607130804E-02 -6.03315094041473E-01 7.36852347742002E-01 2.45025675758048E-01 - -Ba DZVP-MOLOPT-PBE-GTH-q10 DZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 3.24121264117369 -7.50845982536849E-02 -7.62276170931673E-02 9.90701322553655E-03 3.22960690667743E-02 2.66917131557057E-02 3.59477490358825E-03 - 1.42792257315340 5.30122176503725E-01 4.28115819238079E-01 6.55761495688918E-02 -3.17074488069771E-01 -2.53711469331334E-01 -1.53469815257147E-01 - 0.30394790470453 -5.26520328310170E-01 -1.10637137409024E-01 -3.87185118487320E-01 6.00846911831781E-01 4.14021203531887E-01 6.91209312158899E-01 - 0.11517228031639 -1.76794338287444E-01 -4.74520155982469E-01 7.88499144567381E-01 -3.14400887601443E-02 3.58912662130343E-01 6.13452403022850E-01 - 0.78005184104870 -3.47093640403334E-01 -7.75046205124139E-02 -2.90388694243652E-01 4.15242266154135E-01 3.02877540260361E-01 2.49604382229068E-01 - 0.03821227945551 5.33271874095431E-01 -7.53318840134735E-01 -3.73674736891059E-01 -6.03315094041473E-01 7.36852347742002E-01 2.45025675758048E-01 - -############################################################################################################################# -# Lanthanides ... -############################################################################################################################# - -############################################################################################################################# -# Hafnium -############################################################################################################################# - -Hf TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 4 3 3 2 - 2.17604186552827 6.86527953547681E-01 1.96789838283449E-02 1.89333771113208E-01 3.92690597692101E-01 -6.92025180629337E-01 3.51176023789046E-02 6.69546969135370E-02 -5.99448012241687E-01 6.44594710891194E-02 -1.08831937075943E-02 -7.46136822854558E-02 9.49910410822100E-03 - 2.08864742540306 -6.73401366783049E-01 8.97539963842511E-03 -1.89732772694960E-01 3.29213888594358E-01 7.14265910976555E-01 -2.97363337792605E-02 8.15187161842226E-02 6.56192818720468E-01 -8.94018056453837E-02 7.17623654131409E-03 1.02916782408747E-01 -2.77533265250958E-02 - 0.60392609189439 -1.99093359270841E-01 -2.49420679345205E-01 5.56909076055238E-01 6.62902080090565E-01 9.93886613562799E-02 1.94530566724301E-01 6.56833021087108E-02 2.90924887384135E-01 -4.35436064717830E-01 4.82530242991549E-01 -6.74787382896998E-01 -3.85302611161539E-01 - 0.20540391443749 1.71048927465774E-01 1.12734431745030E-01 -7.51591860613402E-01 5.37022058715775E-01 5.74938206505096E-03 -3.98873885186911E-01 -9.00952069402448E-01 3.30526918281965E-01 3.63488468099993E-01 -6.73973117107247E-01 -7.24603562155262E-01 4.20461652208806E-01 - 0.05906244855792 -7.94611031852314E-02 9.61567705578196E-01 2.30469421287335E-01 9.78797767931436E-02 -3.18464502172913E-02 -8.94952505322124E-01 4.15743719058310E-01 1.27231016150671E-01 8.16164113910693E-01 5.59244901397486E-01 5.87588283525227E-02 8.20910114898016E-01 - -Hf TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 4 3 3 1 - 2.17604186552827 6.86527953547681E-01 1.96789838283449E-02 1.89333771113208E-01 3.92690597692101E-01 -6.92025180629337E-01 3.51176023789046E-02 6.69546969135370E-02 -5.99448012241687E-01 6.44594710891194E-02 -1.08831937075943E-02 -7.46136822854558E-02 - 2.08864742540306 -6.73401366783049E-01 8.97539963842511E-03 -1.89732772694960E-01 3.29213888594358E-01 7.14265910976555E-01 -2.97363337792605E-02 8.15187161842226E-02 6.56192818720468E-01 -8.94018056453837E-02 7.17623654131409E-03 1.02916782408747E-01 - 0.60392609189439 -1.99093359270841E-01 -2.49420679345205E-01 5.56909076055238E-01 6.62902080090565E-01 9.93886613562799E-02 1.94530566724301E-01 6.56833021087108E-02 2.90924887384135E-01 -4.35436064717830E-01 4.82530242991549E-01 -6.74787382896998E-01 - 0.20540391443749 1.71048927465774E-01 1.12734431745030E-01 -7.51591860613402E-01 5.37022058715775E-01 5.74938206505096E-03 -3.98873885186911E-01 -9.00952069402448E-01 3.30526918281965E-01 3.63488468099993E-01 -6.73973117107247E-01 -7.24603562155262E-01 - 0.05906244855792 -7.94611031852314E-02 9.61567705578196E-01 2.30469421287335E-01 9.78797767931436E-02 -3.18464502172913E-02 -8.94952505322124E-01 4.15743719058310E-01 1.27231016150671E-01 8.16164113910693E-01 5.59244901397486E-01 5.87588283525227E-02 - -Hf DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 3 2 2 1 - 2.17604186552827 6.86527953547681E-01 1.96789838283449E-02 1.89333771113208E-01 -6.92025180629337E-01 3.51176023789046E-02 -5.99448012241687E-01 6.44594710891194E-02 -7.46136822854558E-02 - 2.08864742540306 -6.73401366783049E-01 8.97539963842511E-03 -1.89732772694960E-01 7.14265910976555E-01 -2.97363337792605E-02 6.56192818720468E-01 -8.94018056453837E-02 1.02916782408747E-01 - 0.60392609189439 -1.99093359270841E-01 -2.49420679345205E-01 5.56909076055238E-01 9.93886613562799E-02 1.94530566724301E-01 2.90924887384135E-01 -4.35436064717830E-01 -6.74787382896998E-01 - 0.20540391443749 1.71048927465774E-01 1.12734431745030E-01 -7.51591860613402E-01 5.74938206505096E-03 -3.98873885186911E-01 3.30526918281965E-01 3.63488468099993E-01 -7.24603562155262E-01 - 0.05906244855792 -7.94611031852314E-02 9.61567705578196E-01 2.30469421287335E-01 -3.18464502172913E-02 -8.94952505322124E-01 1.27231016150671E-01 8.16164113910693E-01 5.87588283525227E-02 - -############################################################################################################################# -# Tantal -############################################################################################################################# - -Ta TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 3.28440558552247 1.14517381990265E-01 -7.58597709740380E-03 5.56285902625133E-01 -1.57922154301114E-01 6.45227633402582E-01 1.05260151052171E-01 1.01650139409888E-01 -1.75478830344586E-01 3.77422149203548E-02 -7.51909903148706E-03 3.06132940303786E-02 3.21374084146534E-02 - 3.11931638509114 2.56348555723833E-01 2.30642186887009E-01 -6.34436990982444E-01 2.22216680010337E-01 -5.71267745901552E-01 -4.22826379749904E-02 -1.55090577714736E-01 2.03160184826194E-01 -4.81612011198184E-02 -3.72523030560664E-02 -1.58960257332718E-02 4.16119431255158E-02 - 1.05018258522389 -4.67061269527651E-01 -3.01437144547840E-01 2.38010602100028E-01 1.94125515625731E-02 -2.85214736280897E-01 -4.96975347161458E-01 5.47279502663120E-01 4.34103864217131E-01 3.73278413710553E-02 7.86386018939537E-01 -1.37022891301738E-01 -8.08806199210721E-01 - 0.44792406646758 -4.39110139210803E-02 -2.84416676601621E-01 1.30179939450476E-01 9.25791395603519E-01 -2.60437132361839E-01 -1.67058713072170E-01 -2.80855273872879E-01 7.87385011825516E-01 -1.73203524948547E-01 -5.24288817007316E-01 -8.72521932781644E-01 -1.59611691494308E-01 - 0.17094818095847 -7.17113530043627E-01 -2.18981150942838E-01 -4.19350991671103E-01 -1.45751492385275E-01 -2.97747088093412E-01 7.48903005346690E-01 -1.16045828594412E-01 3.19991897115420E-01 7.06041909839623E-01 1.19455237664651E-01 -4.53997141041151E-01 5.61981672834845E-01 - 0.05435572681287 -4.32255671556095E-01 8.52664466287261E-01 1.96429583950073E-01 2.16726296147613E-01 -1.39664560334814E-01 3.89080529465898E-01 7.57464843164681E-01 -1.30831889870337E-01 6.82911426667906E-01 -3.01669423108725E-01 1.12369669374148E-01 4.20579674270105E-02 - -Ta TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 3.28440558552247 1.14517381990265E-01 -7.58597709740380E-03 5.56285902625133E-01 -1.57922154301114E-01 6.45227633402582E-01 1.05260151052171E-01 1.01650139409888E-01 -1.75478830344586E-01 3.77422149203548E-02 -7.51909903148706E-03 3.06132940303786E-02 - 3.11931638509114 2.56348555723833E-01 2.30642186887009E-01 -6.34436990982444E-01 2.22216680010337E-01 -5.71267745901552E-01 -4.22826379749904E-02 -1.55090577714736E-01 2.03160184826194E-01 -4.81612011198184E-02 -3.72523030560664E-02 -1.58960257332718E-02 - 1.05018258522389 -4.67061269527651E-01 -3.01437144547840E-01 2.38010602100028E-01 1.94125515625731E-02 -2.85214736280897E-01 -4.96975347161458E-01 5.47279502663120E-01 4.34103864217131E-01 3.73278413710553E-02 7.86386018939537E-01 -1.37022891301738E-01 - 0.44792406646758 -4.39110139210803E-02 -2.84416676601621E-01 1.30179939450476E-01 9.25791395603519E-01 -2.60437132361839E-01 -1.67058713072170E-01 -2.80855273872879E-01 7.87385011825516E-01 -1.73203524948547E-01 -5.24288817007316E-01 -8.72521932781644E-01 - 0.17094818095847 -7.17113530043627E-01 -2.18981150942838E-01 -4.19350991671103E-01 -1.45751492385275E-01 -2.97747088093412E-01 7.48903005346690E-01 -1.16045828594412E-01 3.19991897115420E-01 7.06041909839623E-01 1.19455237664651E-01 -4.53997141041151E-01 - 0.05435572681287 -4.32255671556095E-01 8.52664466287261E-01 1.96429583950073E-01 2.16726296147613E-01 -1.39664560334814E-01 3.89080529465898E-01 7.57464843164681E-01 -1.30831889870337E-01 6.82911426667906E-01 -3.01669423108725E-01 1.12369669374148E-01 - -Ta DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 3.28440558552247 1.14517381990265E-01 -7.58597709740380E-03 5.56285902625133E-01 6.45227633402582E-01 1.05260151052171E-01 -1.75478830344586E-01 3.77422149203548E-02 3.06132940303786E-02 - 3.11931638509114 2.56348555723833E-01 2.30642186887009E-01 -6.34436990982444E-01 -5.71267745901552E-01 -4.22826379749904E-02 2.03160184826194E-01 -4.81612011198184E-02 -1.58960257332718E-02 - 1.05018258522389 -4.67061269527651E-01 -3.01437144547840E-01 2.38010602100028E-01 -2.85214736280897E-01 -4.96975347161458E-01 4.34103864217131E-01 3.73278413710553E-02 -1.37022891301738E-01 - 0.44792406646758 -4.39110139210803E-02 -2.84416676601621E-01 1.30179939450476E-01 -2.60437132361839E-01 -1.67058713072170E-01 7.87385011825516E-01 -1.73203524948547E-01 -8.72521932781644E-01 - 0.17094818095847 -7.17113530043627E-01 -2.18981150942838E-01 -4.19350991671103E-01 -2.97747088093412E-01 7.48903005346690E-01 3.19991897115420E-01 7.06041909839623E-01 -4.53997141041151E-01 - 0.05435572681287 -4.32255671556095E-01 8.52664466287261E-01 1.96429583950073E-01 -1.39664560334814E-01 3.89080529465898E-01 -1.30831889870337E-01 6.82911426667906E-01 1.12369669374148E-01 - -############################################################################################################################# -# Wolfram -############################################################################################################################# - -W TZV2P-MOLOPT-PBE-GTH-q14 TZV2P-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 3.20263659299056 2.37643510953835E-01 -3.23773471293486E-01 2.39564951382230E-01 6.33146322957227E-01 6.46779603062378E-01 -8.10555082744891E-02 3.97337581111792E-02 -1.39259252232091E-01 1.01963762844129E-01 -6.88560802198294E-02 1.14185228637652E-02 1.40239462645562E-02 - 2.97040404940362 2.54740194999295E-01 3.72928590425724E-01 -1.51620670636496E-01 -5.19469841336554E-01 -5.80279831417024E-01 9.77447611050305E-02 -2.22080455876961E-02 1.76140438396963E-01 -1.28500355847442E-01 7.87410473489325E-02 8.52424963020677E-03 -1.12214291868334E-02 - 1.05448124604065 -8.59164030647697E-01 -1.72850633979106E-01 2.70614702539029E-02 -1.41014011484429E-01 -4.18511794134168E-01 -3.43163147029762E-01 2.34069758048605E-01 4.20650739410408E-01 -3.02878055899728E-01 1.57074897276845E-01 -2.00403191702734E-01 -6.78140162722491E-02 - 0.44746215880808 -2.49340376166159E-01 -2.19476020254031E-01 7.11920815732520E-02 -2.66640807553640E-02 -2.61700186489321E-01 4.55196621842967E-03 -2.18825570605275E-01 5.97081569950216E-01 -4.43118290923295E-01 2.56893658911585E-01 -8.45775673815547E-01 5.35448829424181E-02 - 0.17257219040800 -1.89757197935430E-01 3.67657793323838E-01 -7.55017457177087E-01 4.94433588151547E-01 -3.49134195624205E-02 8.45828558213605E-01 -3.08039887506413E-01 6.04349752446443E-01 4.50353442596322E-01 -6.56973548169758E-01 -4.92482337585070E-01 2.06087087559868E-02 - 0.05779644756030 -2.05649570482098E-01 7.36800982358444E-01 5.86317158210281E-01 2.53409391968108E-01 -9.66467845379611E-03 3.88160212398637E-01 8.94631866690941E-01 2.25586652101294E-01 6.94394621133407E-01 6.83211218687808E-01 4.19544039143957E-02 9.95884980451706E-01 - -W TZVP-MOLOPT-PBE-GTH-q14 TZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 3.20263659299056 2.37643510953835E-01 -3.23773471293486E-01 2.39564951382230E-01 6.33146322957227E-01 6.46779603062378E-01 -8.10555082744891E-02 3.97337581111792E-02 -1.39259252232091E-01 1.01963762844129E-01 -6.88560802198294E-02 1.14185228637652E-02 - 2.97040404940362 2.54740194999295E-01 3.72928590425724E-01 -1.51620670636496E-01 -5.19469841336554E-01 -5.80279831417024E-01 9.77447611050305E-02 -2.22080455876961E-02 1.76140438396963E-01 -1.28500355847442E-01 7.87410473489325E-02 8.52424963020677E-03 - 1.05448124604065 -8.59164030647697E-01 -1.72850633979106E-01 2.70614702539029E-02 -1.41014011484429E-01 -4.18511794134168E-01 -3.43163147029762E-01 2.34069758048605E-01 4.20650739410408E-01 -3.02878055899728E-01 1.57074897276845E-01 -2.00403191702734E-01 - 0.44746215880808 -2.49340376166159E-01 -2.19476020254031E-01 7.11920815732520E-02 -2.66640807553640E-02 -2.61700186489321E-01 4.55196621842967E-03 -2.18825570605275E-01 5.97081569950216E-01 -4.43118290923295E-01 2.56893658911585E-01 -8.45775673815547E-01 - 0.17257219040800 -1.89757197935430E-01 3.67657793323838E-01 -7.55017457177087E-01 4.94433588151547E-01 -3.49134195624205E-02 8.45828558213605E-01 -3.08039887506413E-01 6.04349752446443E-01 4.50353442596322E-01 -6.56973548169758E-01 -4.92482337585070E-01 - 0.05779644756030 -2.05649570482098E-01 7.36800982358444E-01 5.86317158210281E-01 2.53409391968108E-01 -9.66467845379611E-03 3.88160212398637E-01 8.94631866690941E-01 2.25586652101294E-01 6.94394621133407E-01 6.83211218687808E-01 4.19544039143957E-02 - -W DZVP-MOLOPT-PBE-GTH-q14 DZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 3.20263659299056 2.37643510953835E-01 -3.23773471293486E-01 2.39564951382230E-01 6.46779603062378E-01 -8.10555082744891E-02 -1.39259252232091E-01 1.01963762844129E-01 1.14185228637652E-02 - 2.97040404940362 2.54740194999295E-01 3.72928590425724E-01 -1.51620670636496E-01 -5.80279831417024E-01 9.77447611050305E-02 1.76140438396963E-01 -1.28500355847442E-01 8.52424963020677E-03 - 1.05448124604065 -8.59164030647697E-01 -1.72850633979106E-01 2.70614702539029E-02 -4.18511794134168E-01 -3.43163147029762E-01 4.20650739410408E-01 -3.02878055899728E-01 -2.00403191702734E-01 - 0.44746215880808 -2.49340376166159E-01 -2.19476020254031E-01 7.11920815732520E-02 -2.61700186489321E-01 4.55196621842967E-03 5.97081569950216E-01 -4.43118290923295E-01 -8.45775673815547E-01 - 0.17257219040800 -1.89757197935430E-01 3.67657793323838E-01 -7.55017457177087E-01 -3.49134195624205E-02 8.45828558213605E-01 6.04349752446443E-01 4.50353442596322E-01 -4.92482337585070E-01 - 0.05779644756030 -2.05649570482098E-01 7.36800982358444E-01 5.86317158210281E-01 -9.66467845379611E-03 3.88160212398637E-01 2.25586652101294E-01 6.94394621133407E-01 4.19544039143957E-02 - -############################################################################################################################# -# Rhenium -############################################################################################################################# - -Re TZV2P-MOLOPT-PBE-GTH-q15 TZV2P-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 2 - 3.50766368420562 1.88310263454117E-01 -7.74444156343640E-02 4.96074005014646E-01 2.51618566548602E-01 5.97802193725369E-01 2.60986932080133E-02 1.07415534216908E-01 -1.20706542899853E-01 -3.65808507898518E-02 -2.72157985448283E-02 -2.04386838104075E-01 -4.15825048907701E-02 - 3.26852244247913 2.52461282129628E-01 3.01446828134261E-01 -5.26839070735849E-01 2.21772943249518E-01 -5.01514230815202E-01 3.59747854702507E-02 -1.25139205339363E-01 1.57252075297851E-01 2.35291590856090E-02 2.12737223974015E-02 2.37404821347832E-01 8.30528668996462E-02 - 1.15893250653853 -6.31935898306451E-01 -3.82833541550091E-01 1.88535325891092E-01 -2.31978385711535E-01 -4.26937001199844E-01 -5.35270305095437E-01 4.02609489476960E-01 5.00218506352394E-01 -1.54507737715263E-01 6.01871144253512E-01 -2.05468853143945E-01 -3.21190858832404E-01 - 0.48380284100589 -1.15199686647146E-01 -3.00557936784538E-01 6.73574167112463E-02 8.87205180329379E-01 -3.46159271586216E-01 -7.11404039128262E-02 -3.14860383023397E-01 7.29813171317647E-01 -3.19169955927845E-01 -1.52076310246296E-01 -7.68404119996223E-01 -3.41033498485788E-01 - 0.18251753324686 -5.75655982473969E-01 2.60831586582446E-02 -5.45454929956397E-01 1.49959597997712E-01 -2.78189861981056E-01 7.77181375954076E-01 -9.45472433630982E-02 4.21076567592219E-01 6.81900267798532E-01 -5.00716150220164E-01 -5.18579774891412E-01 7.03890276788359E-01 - 0.05798018549822 -3.95990894053454E-01 8.15815694399961E-01 3.72488259930840E-01 1.55145010033266E-01 -1.07819153490083E-01 3.20060190132246E-01 8.38231137129747E-01 2.34610403498795E-02 6.38261813853558E-01 6.02257409693284E-01 1.66627442138565E-02 5.25779592550541E-01 - -Re TZVP-MOLOPT-PBE-GTH-q15 TZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 1 - 3.50766368420562 1.88310263454117E-01 -7.74444156343640E-02 4.96074005014646E-01 2.51618566548602E-01 5.97802193725369E-01 2.60986932080133E-02 1.07415534216908E-01 -1.20706542899853E-01 -3.65808507898518E-02 -2.72157985448283E-02 -2.04386838104075E-01 - 3.26852244247913 2.52461282129628E-01 3.01446828134261E-01 -5.26839070735849E-01 2.21772943249518E-01 -5.01514230815202E-01 3.59747854702507E-02 -1.25139205339363E-01 1.57252075297851E-01 2.35291590856090E-02 2.12737223974015E-02 2.37404821347832E-01 - 1.15893250653853 -6.31935898306451E-01 -3.82833541550091E-01 1.88535325891092E-01 -2.31978385711535E-01 -4.26937001199844E-01 -5.35270305095437E-01 4.02609489476960E-01 5.00218506352394E-01 -1.54507737715263E-01 6.01871144253512E-01 -2.05468853143945E-01 - 0.48380284100589 -1.15199686647146E-01 -3.00557936784538E-01 6.73574167112463E-02 8.87205180329379E-01 -3.46159271586216E-01 -7.11404039128262E-02 -3.14860383023397E-01 7.29813171317647E-01 -3.19169955927845E-01 -1.52076310246296E-01 -7.68404119996223E-01 - 0.18251753324686 -5.75655982473969E-01 2.60831586582446E-02 -5.45454929956397E-01 1.49959597997712E-01 -2.78189861981056E-01 7.77181375954076E-01 -9.45472433630982E-02 4.21076567592219E-01 6.81900267798532E-01 -5.00716150220164E-01 -5.18579774891412E-01 - 0.05798018549822 -3.95990894053454E-01 8.15815694399961E-01 3.72488259930840E-01 1.55145010033266E-01 -1.07819153490083E-01 3.20060190132246E-01 8.38231137129747E-01 2.34610403498795E-02 6.38261813853558E-01 6.02257409693284E-01 1.66627442138565E-02 - -Re DZVP-MOLOPT-PBE-GTH-q15 DZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 6 3 2 2 1 - 3.50766368420562 1.88310263454117E-01 -7.74444156343640E-02 4.96074005014646E-01 5.97802193725369E-01 2.60986932080133E-02 -1.20706542899853E-01 -3.65808507898518E-02 -2.04386838104075E-01 - 3.26852244247913 2.52461282129628E-01 3.01446828134261E-01 -5.26839070735849E-01 -5.01514230815202E-01 3.59747854702507E-02 1.57252075297851E-01 2.35291590856090E-02 2.37404821347832E-01 - 1.15893250653853 -6.31935898306451E-01 -3.82833541550091E-01 1.88535325891092E-01 -4.26937001199844E-01 -5.35270305095437E-01 5.00218506352394E-01 -1.54507737715263E-01 -2.05468853143945E-01 - 0.48380284100589 -1.15199686647146E-01 -3.00557936784538E-01 6.73574167112463E-02 -3.46159271586216E-01 -7.11404039128262E-02 7.29813171317647E-01 -3.19169955927845E-01 -7.68404119996223E-01 - 0.18251753324686 -5.75655982473969E-01 2.60831586582446E-02 -5.45454929956397E-01 -2.78189861981056E-01 7.77181375954076E-01 4.21076567592219E-01 6.81900267798532E-01 -5.18579774891412E-01 - 0.05798018549822 -3.95990894053454E-01 8.15815694399961E-01 3.72488259930840E-01 -1.07819153490083E-01 3.20060190132246E-01 2.34610403498795E-02 6.38261813853558E-01 1.66627442138565E-02 - -############################################################################################################################# -# Osmium -############################################################################################################################# - -Os TZV2P-MOLOPT-PBE-GTH-q16 TZV2P-MOLOPT-GGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 2 - 3.44583669179052 5.23768829581665E-01 -3.66429314451391E-01 4.12719688172789E-02 4.58258859562460E-01 6.08826974606566E-01 -7.52201895388827E-02 3.68246770186814E-02 1.27421497953512E-01 9.42530472030484E-02 -1.40273439354708E-02 7.85856441209681E-03 1.33112914835046E-02 - 3.16893710719654 -4.90402750426747E-02 5.63187006641380E-01 9.54563600173661E-03 -4.35829688411235E-01 -5.12928688359407E-01 9.25303623437312E-02 -2.80847737452569E-02 -1.71202013178287E-01 -1.20926392688460E-01 4.74687133514540E-02 7.39542074736738E-03 -1.72982254350693E-02 - 1.22022737531185 -7.39233343944343E-01 -4.73883240653803E-01 1.62135463090282E-02 1.77398629948762E-02 -5.00829439394089E-01 -3.75971789642977E-01 2.08019684576407E-01 -4.52506757728089E-01 -2.75630251450522E-01 2.54216939012223E-01 -1.64461755410916E-01 1.51559979033017E-02 - 0.52225204932076 -2.14354689337893E-01 -2.49456301835631E-01 -9.51504073705281E-02 -1.23087397206143E-01 -3.26814654637972E-01 3.02927997994527E-02 -2.29721960836911E-01 -5.92289473749481E-01 -5.14082853132940E-01 6.16648809983821E-02 -8.18202432548429E-01 3.33201907442891E-02 - 0.20183063290334 -3.28478663111347E-01 4.82765573916797E-01 -3.40847574317607E-01 7.27043210924698E-01 -8.93075479319786E-02 8.80566800134767E-01 -1.73874450317675E-01 -6.06927712747862E-01 6.14794918466219E-01 -5.02781484818991E-01 -5.47801631660943E-01 5.01834563614527E-02 - 0.07083037538395 -1.51489810953389E-01 1.69391798513775E-01 9.34190535917796E-01 2.36631062394871E-01 -2.49016401419183E-02 2.60978400071071E-01 9.33583684364102E-01 -1.74708893699231E-01 5.08199924707226E-01 8.22394019779324E-01 5.73936707830378E-02 9.97830277271529E-01 - -Os TZVP-MOLOPT-PBE-GTH-q16 TZVP-MOLOPT-GGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 1 - 3.44583669179052 5.23768829581665E-01 -3.66429314451391E-01 4.12719688172789E-02 4.58258859562460E-01 6.08826974606566E-01 -7.52201895388827E-02 3.68246770186814E-02 1.27421497953512E-01 9.42530472030484E-02 -1.40273439354708E-02 7.85856441209681E-03 - 3.16893710719654 -4.90402750426747E-02 5.63187006641380E-01 9.54563600173661E-03 -4.35829688411235E-01 -5.12928688359407E-01 9.25303623437312E-02 -2.80847737452569E-02 -1.71202013178287E-01 -1.20926392688460E-01 4.74687133514540E-02 7.39542074736738E-03 - 1.22022737531185 -7.39233343944343E-01 -4.73883240653803E-01 1.62135463090282E-02 1.77398629948762E-02 -5.00829439394089E-01 -3.75971789642977E-01 2.08019684576407E-01 -4.52506757728089E-01 -2.75630251450522E-01 2.54216939012223E-01 -1.64461755410916E-01 - 0.52225204932076 -2.14354689337893E-01 -2.49456301835631E-01 -9.51504073705281E-02 -1.23087397206143E-01 -3.26814654637972E-01 3.02927997994527E-02 -2.29721960836911E-01 -5.92289473749481E-01 -5.14082853132940E-01 6.16648809983821E-02 -8.18202432548429E-01 - 0.20183063290334 -3.28478663111347E-01 4.82765573916797E-01 -3.40847574317607E-01 7.27043210924698E-01 -8.93075479319786E-02 8.80566800134767E-01 -1.73874450317675E-01 -6.06927712747862E-01 6.14794918466219E-01 -5.02781484818991E-01 -5.47801631660943E-01 - 0.07083037538395 -1.51489810953389E-01 1.69391798513775E-01 9.34190535917796E-01 2.36631062394871E-01 -2.49016401419183E-02 2.60978400071071E-01 9.33583684364102E-01 -1.74708893699231E-01 5.08199924707226E-01 8.22394019779324E-01 5.73936707830378E-02 - -Os DZVP-MOLOPT-PBE-GTH-q16 DZVP-MOLOPT-GGA-GTH-q16 - 1 - 2 0 3 6 3 2 2 1 - 3.44583669179052 5.23768829581665E-01 -3.66429314451391E-01 4.12719688172789E-02 6.08826974606566E-01 -7.52201895388827E-02 1.27421497953512E-01 9.42530472030484E-02 7.85856441209681E-03 - 3.16893710719654 -4.90402750426747E-02 5.63187006641380E-01 9.54563600173661E-03 -5.12928688359407E-01 9.25303623437312E-02 -1.71202013178287E-01 -1.20926392688460E-01 7.39542074736738E-03 - 1.22022737531185 -7.39233343944343E-01 -4.73883240653803E-01 1.62135463090282E-02 -5.00829439394089E-01 -3.75971789642977E-01 -4.52506757728089E-01 -2.75630251450522E-01 -1.64461755410916E-01 - 0.52225204932076 -2.14354689337893E-01 -2.49456301835631E-01 -9.51504073705281E-02 -3.26814654637972E-01 3.02927997994527E-02 -5.92289473749481E-01 -5.14082853132940E-01 -8.18202432548429E-01 - 0.20183063290334 -3.28478663111347E-01 4.82765573916797E-01 -3.40847574317607E-01 -8.93075479319786E-02 8.80566800134767E-01 -6.06927712747862E-01 6.14794918466219E-01 -5.47801631660943E-01 - 0.07083037538395 -1.51489810953389E-01 1.69391798513775E-01 9.34190535917796E-01 -2.49016401419183E-02 2.60978400071071E-01 -1.74708893699231E-01 5.08199924707226E-01 5.73936707830378E-02 - -############################################################################################################################# -# Iridium -############################################################################################################################# - -Ir TZV2P-MOLOPT-PBE-GTH-q17 TZV2P-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 2 - 3.44794264252380 5.70788734448150E-01 -4.20438539351015E-01 2.21188661430807E-01 -4.60337513124746E-01 6.16467650352997E-01 2.96145860275749E-01 -3.26621814203540E-01 -1.99542964060966E-01 7.08714416487523E-02 2.14988418227795E-01 4.55120893633335E-02 1.32696904056199E-01 - 3.24220758709473 -1.39645809621958E-01 6.87658371126591E-01 -1.75619953805197E-02 -6.47096694690258E-01 -5.58747251234840E-01 -2.73670942233822E-01 -4.04713206987675E-01 2.57031955314386E-01 -7.74484207453453E-02 -1.98077627096255E-01 -3.86105132474084E-02 -1.50076412778576E-01 - 1.35658968829495 -5.84585995226477E-01 -5.25394106731150E-01 -4.70945040929481E-01 -2.96296373564171E-01 -1.51922667737898E-01 -3.35038667591886E-01 4.42840689091791E-03 5.22094891202450E-01 -7.26559189076328E-02 -5.69111479454610E-01 -1.03966448185570E-01 7.56991180472361E-02 - 0.68093191087822 -4.46358467398812E-01 -1.39090439516011E-01 6.09192302638679E-01 -3.17440767800501E-01 -4.48698807072405E-02 -3.84239636091918E-01 3.87862905017162E-02 6.24911527427997E-01 -4.29386638359977E-01 6.47150020307516E-01 -4.82909126437902E-01 -1.35713748310564E-01 - 0.16774942093871 1.78430222523131E-01 1.28440922876875E-01 -5.90918863924916E-01 -1.83749331992494E-01 -3.17997545393736E-01 4.81871299232208E-01 -6.57797402150636E-01 2.47158827094886E-01 -1.04122089650471E-01 -3.69141343276243E-01 -4.65005585143751E-01 -7.70829750961910E-01 - 0.36245961064662 -2.86156001053456E-01 1.96150989867153E-01 9.31533974694553E-02 3.83446531702048E-01 -4.26090252484192E-01 5.87631592980548E-01 5.43418808269956E-01 4.12228336117276E-01 8.87967231138123E-01 1.88650145838813E-01 -7.32255035509031E-01 5.84415536292270E-01 - -Ir TZVP-MOLOPT-PBE-GTH-q17 TZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 1 - 3.44794264252380 5.70788734448150E-01 -4.20438539351015E-01 2.21188661430807E-01 -4.60337513124746E-01 6.16467650352997E-01 2.96145860275749E-01 -3.26621814203540E-01 -1.99542964060966E-01 7.08714416487523E-02 2.14988418227795E-01 4.55120893633335E-02 - 3.24220758709473 -1.39645809621958E-01 6.87658371126591E-01 -1.75619953805197E-02 -6.47096694690258E-01 -5.58747251234840E-01 -2.73670942233822E-01 -4.04713206987675E-01 2.57031955314386E-01 -7.74484207453453E-02 -1.98077627096255E-01 -3.86105132474084E-02 - 1.35658968829495 -5.84585995226477E-01 -5.25394106731150E-01 -4.70945040929481E-01 -2.96296373564171E-01 -1.51922667737898E-01 -3.35038667591886E-01 4.42840689091791E-03 5.22094891202450E-01 -7.26559189076328E-02 -5.69111479454610E-01 -1.03966448185570E-01 - 0.68093191087822 -4.46358467398812E-01 -1.39090439516011E-01 6.09192302638679E-01 -3.17440767800501E-01 -4.48698807072405E-02 -3.84239636091918E-01 3.87862905017162E-02 6.24911527427997E-01 -4.29386638359977E-01 6.47150020307516E-01 -4.82909126437902E-01 - 0.16774942093871 1.78430222523131E-01 1.28440922876875E-01 -5.90918863924916E-01 -1.83749331992494E-01 -3.17997545393736E-01 4.81871299232208E-01 -6.57797402150636E-01 2.47158827094886E-01 -1.04122089650471E-01 -3.69141343276243E-01 -4.65005585143751E-01 - 0.36245961064662 -2.86156001053456E-01 1.96150989867153E-01 9.31533974694553E-02 3.83446531702048E-01 -4.26090252484192E-01 5.87631592980548E-01 5.43418808269956E-01 4.12228336117276E-01 8.87967231138123E-01 1.88650145838813E-01 -7.32255035509031E-01 - -Ir DZVP-MOLOPT-PBE-GTH-q17 DZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 6 3 2 2 1 - 3.44794264252380 5.70788734448150E-01 -4.20438539351015E-01 2.21188661430807E-01 6.16467650352997E-01 2.96145860275749E-01 -1.99542964060966E-01 7.08714416487523E-02 4.55120893633335E-02 - 3.24220758709473 -1.39645809621958E-01 6.87658371126591E-01 -1.75619953805197E-02 -5.58747251234840E-01 -2.73670942233822E-01 2.57031955314386E-01 -7.74484207453453E-02 -3.86105132474084E-02 - 1.35658968829495 -5.84585995226477E-01 -5.25394106731150E-01 -4.70945040929481E-01 -1.51922667737898E-01 -3.35038667591886E-01 5.22094891202450E-01 -7.26559189076328E-02 -1.03966448185570E-01 - 0.68093191087822 -4.46358467398812E-01 -1.39090439516011E-01 6.09192302638679E-01 -4.48698807072405E-02 -3.84239636091918E-01 6.24911527427997E-01 -4.29386638359977E-01 -4.82909126437902E-01 - 0.16774942093871 1.78430222523131E-01 1.28440922876875E-01 -5.90918863924916E-01 -3.17997545393736E-01 4.81871299232208E-01 2.47158827094886E-01 -1.04122089650471E-01 -4.65005585143751E-01 - 0.36245961064662 -2.86156001053456E-01 1.96150989867153E-01 9.31533974694553E-02 -4.26090252484192E-01 5.87631592980548E-01 4.12228336117276E-01 8.87967231138123E-01 -7.32255035509031E-01 - -############################################################################################################################# -# Platin -############################################################################################################################# - -Pt TZV2P-MOLOPT-PBE-GTH-q18 TZV2P-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 2 - 5.86505335913478 -6.26426401446764E-01 -1.61454432320274E-01 -1.34685204889659E-01 -5.71804134321850E-02 -4.78008092373401E-01 -2.30598943253617E-02 -8.99035837892795E-02 -3.53850228184634E-02 1.98363510705042E-02 -3.69178455951888E-02 1.54080796347981E-02 7.31691728311921E-03 - 5.60933950365219 6.96154907506981E-01 2.17233221303348E-01 1.20832162596810E-01 1.04380856340403E-01 6.01199104511020E-01 1.92595140979120E-02 1.29314727230711E-01 -1.95477635767342E-02 2.49313697652521E-02 3.99994480644708E-02 -1.37455740020995E-02 2.10105859615273E-03 - 1.43535083975625 -1.11202624727065E-01 -1.74075882704571E-01 1.77821924201531E-01 5.84093391382782E-01 -5.17076942797382E-01 -2.64163778200598E-01 2.41082801606259E-01 5.57700007513400E-01 -2.50119615888103E-01 1.75223339441093E-01 -9.78802544148614E-02 -5.48915613043076E-03 - 0.58463699005263 1.83752720335137E-02 -3.47582652934313E-01 2.40732673316858E-01 6.51145533511290E-01 -2.93538274543221E-01 -2.18232266280377E-01 -4.87086016812971E-02 5.07708968519914E-01 -5.29929666073857E-01 2.98675249607609E-01 -6.87853640580679E-01 -1.29253299405644E-01 - 0.23544009070827 -1.48692548782657E-02 4.05636146193951E-01 -7.93996825649258E-01 4.46071422986088E-01 -1.99610832559096E-01 7.83943998209917E-01 -4.82540588994567E-01 5.42980306771048E-01 2.29712878121489E-01 -7.94951881719260E-01 -6.82442537572319E-01 -1.91169054369616E-01 - 0.07839547230665 -3.31713037451462E-01 7.81719513116436E-01 4.97248095215953E-01 1.47308272258527E-01 -1.29190295654337E-01 5.16837785288558E-01 8.25745833660575E-01 3.67070124720198E-01 7.76422350506357E-01 4.95155025390129E-01 -2.26103202376175E-01 9.72964487884016E-01 - -Pt TZVP-MOLOPT-PBE-GTH-q18 TZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 1 - 5.86505335913478 -6.26426401446764E-01 -1.61454432320274E-01 -1.34685204889659E-01 -5.71804134321850E-02 -4.78008092373401E-01 -2.30598943253617E-02 -8.99035837892795E-02 -3.53850228184634E-02 1.98363510705042E-02 -3.69178455951888E-02 1.54080796347981E-02 - 5.60933950365219 6.96154907506981E-01 2.17233221303348E-01 1.20832162596810E-01 1.04380856340403E-01 6.01199104511020E-01 1.92595140979120E-02 1.29314727230711E-01 -1.95477635767342E-02 2.49313697652521E-02 3.99994480644708E-02 -1.37455740020995E-02 - 1.43535083975625 -1.11202624727065E-01 -1.74075882704571E-01 1.77821924201531E-01 5.84093391382782E-01 -5.17076942797382E-01 -2.64163778200598E-01 2.41082801606259E-01 5.57700007513400E-01 -2.50119615888103E-01 1.75223339441093E-01 -9.78802544148614E-02 - 0.58463699005263 1.83752720335137E-02 -3.47582652934313E-01 2.40732673316858E-01 6.51145533511290E-01 -2.93538274543221E-01 -2.18232266280377E-01 -4.87086016812971E-02 5.07708968519914E-01 -5.29929666073857E-01 2.98675249607609E-01 -6.87853640580679E-01 - 0.23544009070827 -1.48692548782657E-02 4.05636146193951E-01 -7.93996825649258E-01 4.46071422986088E-01 -1.99610832559096E-01 7.83943998209917E-01 -4.82540588994567E-01 5.42980306771048E-01 2.29712878121489E-01 -7.94951881719260E-01 -6.82442537572319E-01 - 0.07839547230665 -3.31713037451462E-01 7.81719513116436E-01 4.97248095215953E-01 1.47308272258527E-01 -1.29190295654337E-01 5.16837785288558E-01 8.25745833660575E-01 3.67070124720198E-01 7.76422350506357E-01 4.95155025390129E-01 -2.26103202376175E-01 - -Pt DZVP-MOLOPT-PBE-GTH-q18 DZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 3 2 2 1 - 5.86505335913478 -6.26426401446764E-01 -1.61454432320274E-01 -1.34685204889659E-01 -4.78008092373401E-01 -2.30598943253617E-02 -3.53850228184634E-02 1.98363510705042E-02 1.54080796347981E-02 - 5.60933950365219 6.96154907506981E-01 2.17233221303348E-01 1.20832162596810E-01 6.01199104511020E-01 1.92595140979120E-02 -1.95477635767342E-02 2.49313697652521E-02 -1.37455740020995E-02 - 1.43535083975625 -1.11202624727065E-01 -1.74075882704571E-01 1.77821924201531E-01 -5.17076942797382E-01 -2.64163778200598E-01 5.57700007513400E-01 -2.50119615888103E-01 -9.78802544148614E-02 - 0.58463699005263 1.83752720335137E-02 -3.47582652934313E-01 2.40732673316858E-01 -2.93538274543221E-01 -2.18232266280377E-01 5.07708968519914E-01 -5.29929666073857E-01 -6.87853640580679E-01 - 0.23544009070827 -1.48692548782657E-02 4.05636146193951E-01 -7.93996825649258E-01 -1.99610832559096E-01 7.83943998209917E-01 5.42980306771048E-01 2.29712878121489E-01 -6.82442537572319E-01 - 0.07839547230665 -3.31713037451462E-01 7.81719513116436E-01 4.97248095215953E-01 -1.29190295654337E-01 5.16837785288558E-01 3.67070124720198E-01 7.76422350506357E-01 -2.26103202376175E-01 - -############################################################################################################################# -# Gold -############################################################################################################################# - -Au TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 2 - 1.83085678209038 4.21454188531887E-01 -2.41487838358830E-01 -4.66172666661580E-01 3.08591551369353E-01 -1.74493597314719E-01 -2.03384996355601E-01 -2.60252668665876E-01 2.57181773472445E-01 -1.92896077528292E-01 -2.24104380713964E-01 -4.01120942276549E-02 - 1.63805790047158 -4.52095457111711E-01 2.76041183604411E-01 3.46697300600492E-01 -4.46962473484566E-01 1.53594150498554E-01 -2.08293350232905E-01 5.89781099019620E-01 -4.66704135825188E-01 2.02937626808803E-01 3.16053247297990E-01 4.30668175932785E-02 - 0.59359546957877 -3.10042745786408E-01 1.33458178567729E-01 2.07278618797782E-01 4.49960860281611E-01 3.67091509984626E-01 -7.73109153121623E-01 4.39662696279560E-01 -2.44056134766612E-01 5.86174687467336E-03 -5.05448147272473E-01 4.41231178970437E-01 - 0.21037364409708 4.08690799857536E-01 -4.85007588866364E-01 7.67573330223740E-01 -2.30035310997640E-01 -8.30488542918526E-01 -4.68773533914273E-01 4.31143263397068E-01 2.24514844056861E-01 -8.56208708136743E-01 -7.65847931819667E-01 -3.56926870229857E-01 - 0.06270709044043 5.95677253657477E-01 7.82586380021066E-01 1.74214762670920E-01 6.70533206954635E-01 -3.48559069322643E-01 3.12733168639457E-01 4.53033115366871E-01 7.78507850235395E-01 4.34142500722743E-01 -8.88070220397528E-02 8.21251803730948E-01 - -Au TZVP-MOLOPT-PBE-GTH-q11 TZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 1 - 1.83085678209038 4.21454188531887E-01 -2.41487838358830E-01 -4.66172666661580E-01 3.08591551369353E-01 -1.74493597314719E-01 -2.03384996355601E-01 -2.60252668665876E-01 2.57181773472445E-01 -1.92896077528292E-01 -2.24104380713964E-01 - 1.63805790047158 -4.52095457111711E-01 2.76041183604411E-01 3.46697300600492E-01 -4.46962473484566E-01 1.53594150498554E-01 -2.08293350232905E-01 5.89781099019620E-01 -4.66704135825188E-01 2.02937626808803E-01 3.16053247297990E-01 - 0.59359546957877 -3.10042745786408E-01 1.33458178567729E-01 2.07278618797782E-01 4.49960860281611E-01 3.67091509984626E-01 -7.73109153121623E-01 4.39662696279560E-01 -2.44056134766612E-01 5.86174687467336E-03 -5.05448147272473E-01 - 0.21037364409708 4.08690799857536E-01 -4.85007588866364E-01 7.67573330223740E-01 -2.30035310997640E-01 -8.30488542918526E-01 -4.68773533914273E-01 4.31143263397068E-01 2.24514844056861E-01 -8.56208708136743E-01 -7.65847931819667E-01 - 0.06270709044043 5.95677253657477E-01 7.82586380021066E-01 1.74214762670920E-01 6.70533206954635E-01 -3.48559069322643E-01 3.12733168639457E-01 4.53033115366871E-01 7.78507850235395E-01 4.34142500722743E-01 -8.88070220397528E-02 - -Au DZVP-MOLOPT-PBE-GTH-q11 DZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 5 2 2 2 1 - 1.83085678209038 4.21454188531887E-01 -2.41487838358830E-01 3.08591551369353E-01 -1.74493597314719E-01 -2.60252668665876E-01 2.57181773472445E-01 -2.24104380713964E-01 - 1.63805790047158 -4.52095457111711E-01 2.76041183604411E-01 -4.46962473484566E-01 1.53594150498554E-01 5.89781099019620E-01 -4.66704135825188E-01 3.16053247297990E-01 - 0.59359546957877 -3.10042745786408E-01 1.33458178567729E-01 4.49960860281611E-01 3.67091509984626E-01 4.39662696279560E-01 -2.44056134766612E-01 -5.05448147272473E-01 - 0.21037364409708 4.08690799857536E-01 -4.85007588866364E-01 -2.30035310997640E-01 -8.30488542918526E-01 4.31143263397068E-01 2.24514844056861E-01 -7.65847931819667E-01 - 0.06270709044043 5.95677253657477E-01 7.82586380021066E-01 6.70533206954635E-01 -3.48559069322643E-01 4.53033115366871E-01 7.78507850235395E-01 -8.88070220397528E-02 - -############################################################################################################################# - -Au TZV2P-MOLOPT-PBE-GTH-q19 TZV2P-MOLOPT-GGA-GTH-q19 - 1 - 2 0 3 6 4 3 3 2 - 6.27473429840258 -5.95194895473231E-01 -1.59949867794435E-01 -2.18362787528700E-01 1.78683843593317E-01 -4.28349278685889E-01 -6.02270612263949E-02 -1.34347634916109E-02 7.74210113230673E-02 -8.16593143006062E-02 7.48302267329037E-02 3.37782659416115E-02 4.64723910962429E-02 - 5.96282533186039 6.68553796889765E-01 2.22966352009924E-01 2.32612294261451E-01 3.25770202783931E-01 5.60926232843900E-01 6.80545720306097E-02 2.09822998836242E-02 -1.41658388473852E-01 1.07048236017027E-01 -8.85640760620552E-02 -3.56503814794153E-02 -4.78531428604673E-02 - 1.54015488949696 -1.14481895095654E-01 -1.82444755168964E-01 5.19231265758676E-02 6.10605257429760E-01 -5.38271634265782E-01 -3.20695459331253E-01 -1.52814569851772E-01 5.48997700810614E-01 -2.15205693279460E-01 2.54022451996038E-01 -4.81498255794767E-02 -8.95019332380148E-02 - 0.64319242521429 -3.74638467152422E-02 -3.65553611703556E-01 3.02024799513674E-01 5.60197520462550E-01 -2.83414661600653E-01 -3.06691440140509E-01 3.22703283589937E-01 6.08178442348853E-01 -2.18901436368471E-01 3.45558301525087E-01 -4.71508815758687E-01 -7.39998772688367E-01 - 0.25174664273672 8.74707963277524E-02 4.34971390214293E-01 -7.57150891930727E-01 3.97442110231642E-01 -3.21762880064074E-01 7.76133149037626E-01 -4.12108432475323E-01 4.63091250106591E-01 -1.51408976574506E-02 -8.84778900040370E-01 -8.71365994939374E-01 4.71698511093895E-01 - 0.07478402557499 -4.20259530220651E-01 7.54046685319150E-01 4.80642018382637E-01 1.31626690675571E-01 -1.68187642543482E-01 4.38695103911087E-01 8.37887932903644E-01 2.96994762280755E-01 9.42025400670094E-01 1.40659851310694E-01 -1.16920540847927E-01 -4.66306903854473E-01 - -Au TZVP-MOLOPT-PBE-GTH-q19 TZVP-MOLOPT-GGA-GTH-q19 - 1 - 2 0 3 6 4 3 3 1 - 6.27473429840258 -5.95194895473231E-01 -1.59949867794435E-01 -2.18362787528700E-01 1.78683843593317E-01 -4.28349278685889E-01 -6.02270612263949E-02 -1.34347634916109E-02 7.74210113230673E-02 -8.16593143006062E-02 7.48302267329037E-02 3.37782659416115E-02 - 5.96282533186039 6.68553796889765E-01 2.22966352009924E-01 2.32612294261451E-01 3.25770202783931E-01 5.60926232843900E-01 6.80545720306097E-02 2.09822998836242E-02 -1.41658388473852E-01 1.07048236017027E-01 -8.85640760620552E-02 -3.56503814794153E-02 - 1.54015488949696 -1.14481895095654E-01 -1.82444755168964E-01 5.19231265758676E-02 6.10605257429760E-01 -5.38271634265782E-01 -3.20695459331253E-01 -1.52814569851772E-01 5.48997700810614E-01 -2.15205693279460E-01 2.54022451996038E-01 -4.81498255794767E-02 - 0.64319242521429 -3.74638467152422E-02 -3.65553611703556E-01 3.02024799513674E-01 5.60197520462550E-01 -2.83414661600653E-01 -3.06691440140509E-01 3.22703283589937E-01 6.08178442348853E-01 -2.18901436368471E-01 3.45558301525087E-01 -4.71508815758687E-01 - 0.25174664273672 8.74707963277524E-02 4.34971390214293E-01 -7.57150891930727E-01 3.97442110231642E-01 -3.21762880064074E-01 7.76133149037626E-01 -4.12108432475323E-01 4.63091250106591E-01 -1.51408976574506E-02 -8.84778900040370E-01 -8.71365994939374E-01 - 0.07478402557499 -4.20259530220651E-01 7.54046685319150E-01 4.80642018382637E-01 1.31626690675571E-01 -1.68187642543482E-01 4.38695103911087E-01 8.37887932903644E-01 2.96994762280755E-01 9.42025400670094E-01 1.40659851310694E-01 -1.16920540847927E-01 - -Au DZVP-MOLOPT-PBE-GTH-q19 DZVP-MOLOPT-GGA-GTH-q19 - 1 - 2 0 3 6 3 2 2 1 - 6.27473429840258 -5.95194895473231E-01 -1.59949867794435E-01 -2.18362787528700E-01 -4.28349278685889E-01 -6.02270612263949E-02 7.74210113230673E-02 -8.16593143006062E-02 3.37782659416115E-02 - 5.96282533186039 6.68553796889765E-01 2.22966352009924E-01 2.32612294261451E-01 5.60926232843900E-01 6.80545720306097E-02 -1.41658388473852E-01 1.07048236017027E-01 -3.56503814794153E-02 - 1.54015488949696 -1.14481895095654E-01 -1.82444755168964E-01 5.19231265758676E-02 -5.38271634265782E-01 -3.20695459331253E-01 5.48997700810614E-01 -2.15205693279460E-01 -4.81498255794767E-02 - 0.64319242521429 -3.74638467152422E-02 -3.65553611703556E-01 3.02024799513674E-01 -2.83414661600653E-01 -3.06691440140509E-01 6.08178442348853E-01 -2.18901436368471E-01 -4.71508815758687E-01 - 0.25174664273672 8.74707963277524E-02 4.34971390214293E-01 -7.57150891930727E-01 -3.21762880064074E-01 7.76133149037626E-01 4.63091250106591E-01 -1.51408976574506E-02 -8.71365994939374E-01 - 0.07478402557499 -4.20259530220651E-01 7.54046685319150E-01 4.80642018382637E-01 -1.68187642543482E-01 4.38695103911087E-01 2.96994762280755E-01 9.42025400670094E-01 -1.16920540847927E-01 - -############################################################################################################################# -# Mercury -############################################################################################################################# - -Hg TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 2 - 3.00212418041577 8.53484433783394E-03 8.59132039906249E-02 1.14683564924205E-01 -3.41114916255533E-02 -2.69796878670415E-02 7.43499275709276E-02 -1.01928691694004E-01 -3.79375100466519E-02 -5.37239278192030E-04 1.28922207837923E-02 -9.18071238314144E-02 - 1.98269569630024 -1.31376590265019E-01 -2.21853661278409E-02 -2.51257929925573E-01 1.21838540880833E-01 4.95867316317673E-02 -1.33037173250892E-01 4.85523858673093E-01 5.80359932116434E-02 -4.90514492018203E-04 -1.80733078729901E-02 -3.93330966446393E-01 - 0.93528039655682 4.78794403463093E-01 -3.58178024048629E-01 4.33532136938059E-01 -3.63113040636992E-01 -1.78377522277581E-02 3.83557658672382E-01 6.53000661591601E-01 -4.45276106859273E-01 4.92276452466925E-01 -2.56064598141622E-02 -6.69627464349944E-01 - 0.41814641101230 -1.58090554348317E-02 4.54101282452156E-02 -7.65100497996285E-01 5.67483785902988E-02 8.13734584785847E-02 -8.77699058951682E-01 5.26765624332608E-01 3.98958928107557E-01 -4.31243986945431E-01 -7.49601818306716E-01 1.17423588755869E-01 - 0.18096910860525 -6.64495356244163E-01 4.35186155618085E-01 3.87733343118340E-01 8.90772293749150E-01 -2.73163358705466E-01 1.94620948088734E-01 2.18502884255688E-01 4.95408566154531E-02 -5.44397600537294E-01 -5.61923101337359E-01 2.34658062356989E-01 - 0.06847238884278 -5.58228682952685E-01 -8.19991563499018E-01 -7.14852626932491E-03 2.35467700610335E-01 9.56689712916430E-01 1.46368609195225E-01 4.73468797609009E-02 7.97056606956322E-01 5.24712532124702E-01 3.48124974077191E-01 5.65339328554957E-01 - -Hg TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 1 - 3.00212418041577 8.53484433783394E-03 8.59132039906249E-02 1.14683564924205E-01 -3.41114916255533E-02 -2.69796878670415E-02 7.43499275709276E-02 -1.01928691694004E-01 -3.79375100466519E-02 -5.37239278192030E-04 1.28922207837923E-02 - 1.98269569630024 -1.31376590265019E-01 -2.21853661278409E-02 -2.51257929925573E-01 1.21838540880833E-01 4.95867316317673E-02 -1.33037173250892E-01 4.85523858673093E-01 5.80359932116434E-02 -4.90514492018203E-04 -1.80733078729901E-02 - 0.93528039655682 4.78794403463093E-01 -3.58178024048629E-01 4.33532136938059E-01 -3.63113040636992E-01 -1.78377522277581E-02 3.83557658672382E-01 6.53000661591601E-01 -4.45276106859273E-01 4.92276452466925E-01 -2.56064598141622E-02 - 0.41814641101230 -1.58090554348317E-02 4.54101282452156E-02 -7.65100497996285E-01 5.67483785902988E-02 8.13734584785847E-02 -8.77699058951682E-01 5.26765624332608E-01 3.98958928107557E-01 -4.31243986945431E-01 -7.49601818306716E-01 - 0.18096910860525 -6.64495356244163E-01 4.35186155618085E-01 3.87733343118340E-01 8.90772293749150E-01 -2.73163358705466E-01 1.94620948088734E-01 2.18502884255688E-01 4.95408566154531E-02 -5.44397600537294E-01 -5.61923101337359E-01 - 0.06847238884278 -5.58228682952685E-01 -8.19991563499018E-01 -7.14852626932491E-03 2.35467700610335E-01 9.56689712916430E-01 1.46368609195225E-01 4.73468797609009E-02 7.97056606956322E-01 5.24712532124702E-01 3.48124974077191E-01 - -Hg DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 2 2 2 1 - 3.00212418041577 8.53484433783394E-03 8.59132039906249E-02 -3.41114916255533E-02 -2.69796878670415E-02 -1.01928691694004E-01 -3.79375100466519E-02 1.28922207837923E-02 - 1.98269569630024 -1.31376590265019E-01 -2.21853661278409E-02 1.21838540880833E-01 4.95867316317673E-02 4.85523858673093E-01 5.80359932116434E-02 -1.80733078729901E-02 - 0.93528039655682 4.78794403463093E-01 -3.58178024048629E-01 -3.63113040636992E-01 -1.78377522277581E-02 6.53000661591601E-01 -4.45276106859273E-01 -2.56064598141622E-02 - 0.41814641101230 -1.58090554348317E-02 4.54101282452156E-02 5.67483785902988E-02 8.13734584785847E-02 5.26765624332608E-01 3.98958928107557E-01 -7.49601818306716E-01 - 0.18096910860525 -6.64495356244163E-01 4.35186155618085E-01 8.90772293749150E-01 -2.73163358705466E-01 2.18502884255688E-01 4.95408566154531E-02 -5.61923101337359E-01 - 0.06847238884278 -5.58228682952685E-01 -8.19991563499018E-01 2.35467700610335E-01 9.56689712916430E-01 4.73468797609009E-02 7.97056606956322E-01 3.48124974077191E-01 - -############################################################################################################################# -# Thallium -############################################################################################################################# - -Tl TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 2.49069689764632 -1.40199951276258E-01 -5.64910617731214E-02 8.12513166901981E-03 -1.18714646401503E-01 -1.41479891627812E-01 -3.09391698925485E-01 -4.66580614296684E-01 -1.40659841849686E-01 -1.23872420522454E-02 4.51292451862321E-02 3.43637930494675E-02 - 2.23415516409655 1.47352005917420E-01 -3.83355327959215E-02 8.71324146790863E-02 1.66922520339286E-01 2.36986581055051E-01 3.06064191829164E-01 7.16498588388083E-01 1.75272024736200E-01 3.88506227284182E-02 -6.51232434719759E-02 -2.55843157717956E-02 - 0.84755238733953 1.35574536709038E-01 6.23626210450517E-01 -4.52323673758127E-01 -1.68287312800698E-01 -3.74329957071359E-01 8.02747825980234E-02 4.70474876290691E-01 -1.91824291131742E-01 2.96419882277675E-01 1.08460820890057E-01 -1.11157596198489E-01 - 0.33906997054508 2.78826025606207E-02 -5.51963694520951E-01 2.99353288650444E-01 1.11015475309002E-01 5.13593603836149E-01 6.25849026474597E-01 1.07401718623534E-01 4.87705155579567E-01 -6.59748824178815E-01 8.80382174518508E-01 -2.77589779618851E-01 - 0.13414375553043 -7.14029433574086E-01 -3.13840017070278E-01 -5.95674222402767E-01 6.40925245644313E-01 3.94849171581182E-01 -5.64494463928164E-01 -7.11608268341344E-02 4.42023556104493E-01 -1.97414886402695E-01 3.32445543193022E-01 -1.21222651420533E-01 - 0.04638396472033 -6.55465814115956E-01 4.50854766105710E-01 5.85922390803190E-01 7.11767854726076E-01 -6.03335417246515E-01 3.06294699023762E-01 -1.76030399478797E-01 6.92428209013287E-01 6.60478077122719E-01 3.10428336853493E-01 9.45546161937560E-01 - -Tl TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 2.49069689764632 -1.40199951276258E-01 -5.64910617731214E-02 8.12513166901981E-03 -1.18714646401503E-01 -1.41479891627812E-01 -3.09391698925485E-01 -4.66580614296684E-01 -1.40659841849686E-01 -1.23872420522454E-02 4.51292451862321E-02 - 2.23415516409655 1.47352005917420E-01 -3.83355327959215E-02 8.71324146790863E-02 1.66922520339286E-01 2.36986581055051E-01 3.06064191829164E-01 7.16498588388083E-01 1.75272024736200E-01 3.88506227284182E-02 -6.51232434719759E-02 - 0.84755238733953 1.35574536709038E-01 6.23626210450517E-01 -4.52323673758127E-01 -1.68287312800698E-01 -3.74329957071359E-01 8.02747825980234E-02 4.70474876290691E-01 -1.91824291131742E-01 2.96419882277675E-01 1.08460820890057E-01 - 0.33906997054508 2.78826025606207E-02 -5.51963694520951E-01 2.99353288650444E-01 1.11015475309002E-01 5.13593603836149E-01 6.25849026474597E-01 1.07401718623534E-01 4.87705155579567E-01 -6.59748824178815E-01 8.80382174518508E-01 - 0.13414375553043 -7.14029433574086E-01 -3.13840017070278E-01 -5.95674222402767E-01 6.40925245644313E-01 3.94849171581182E-01 -5.64494463928164E-01 -7.11608268341344E-02 4.42023556104493E-01 -1.97414886402695E-01 3.32445543193022E-01 - 0.04638396472033 -6.55465814115956E-01 4.50854766105710E-01 5.85922390803190E-01 7.11767854726076E-01 -6.03335417246515E-01 3.06294699023762E-01 -1.76030399478797E-01 6.92428209013287E-01 6.60478077122719E-01 3.10428336853493E-01 - -Tl DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.49069689764632 -1.40199951276258E-01 -5.64910617731214E-02 -1.18714646401503E-01 -1.41479891627812E-01 -4.66580614296684E-01 -1.40659841849686E-01 4.51292451862321E-02 - 2.23415516409655 1.47352005917420E-01 -3.83355327959215E-02 1.66922520339286E-01 2.36986581055051E-01 7.16498588388083E-01 1.75272024736200E-01 -6.51232434719759E-02 - 0.84755238733953 1.35574536709038E-01 6.23626210450517E-01 -1.68287312800698E-01 -3.74329957071359E-01 4.70474876290691E-01 -1.91824291131742E-01 1.08460820890057E-01 - 0.33906997054508 2.78826025606207E-02 -5.51963694520951E-01 1.11015475309002E-01 5.13593603836149E-01 1.07401718623534E-01 4.87705155579567E-01 8.80382174518508E-01 - 0.13414375553043 -7.14029433574086E-01 -3.13840017070278E-01 6.40925245644313E-01 3.94849171581182E-01 -7.11608268341344E-02 4.42023556104493E-01 3.32445543193022E-01 - 0.04638396472033 -6.55465814115956E-01 4.50854766105710E-01 7.11767854726076E-01 -6.03335417246515E-01 -1.76030399478797E-01 6.92428209013287E-01 3.10428336853493E-01 - -############################################################################################################################# -# Lead -############################################################################################################################# - -Pb TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.16627856611620 -1.77476801903761E-01 -2.73528660475618E-01 -9.41166315351308E-01 1.69006573366482E-01 6.39988356625319E-02 -9.16186647555059E-01 2.20149856340426E-01 -4.79902949536910E-01 -4.46877682327877E-01 - 0.97368577457399 2.91688770012598E-01 5.58231728023940E-01 -2.85418475432241E-01 -2.85001941804447E-01 1.44000961303469E-01 -3.81230411798787E-01 -3.47981147276585E-01 7.67278520315335E-01 6.33229675172210E-01 - 0.20479516516504 -2.81109604087220E-01 -6.48717245917228E-01 1.76921272277500E-01 5.23456038469080E-01 -8.03386352271818E-01 -6.72204437553327E-02 3.86434669217848E-01 6.71878395709682E-02 6.30545126219896E-01 - 0.06690336482909 -8.96881841004977E-01 4.39004948235652E-01 3.79621409523795E-02 7.84986908882480E-01 5.74228387630653E-01 1.03666831257086E-01 8.25294740271531E-01 4.20074547553491E-01 -4.16336320646961E-02 - -Pb TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.16627856611620 -1.77476801903761E-01 -2.73528660475618E-01 -9.41166315351308E-01 1.69006573366482E-01 6.39988356625319E-02 -9.16186647555059E-01 2.20149856340426E-01 - 0.97368577457399 2.91688770012598E-01 5.58231728023940E-01 -2.85418475432241E-01 -2.85001941804447E-01 1.44000961303469E-01 -3.81230411798787E-01 -3.47981147276585E-01 - 0.20479516516504 -2.81109604087220E-01 -6.48717245917228E-01 1.76921272277500E-01 5.23456038469080E-01 -8.03386352271818E-01 -6.72204437553327E-02 3.86434669217848E-01 - 0.06690336482909 -8.96881841004977E-01 4.39004948235652E-01 3.79621409523795E-02 7.84986908882480E-01 5.74228387630653E-01 1.03666831257086E-01 8.25294740271531E-01 - -Pb DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.16627856611620 -1.77476801903761E-01 -2.73528660475618E-01 1.69006573366482E-01 6.39988356625319E-02 2.20149856340426E-01 - 0.97368577457399 2.91688770012598E-01 5.58231728023940E-01 -2.85001941804447E-01 1.44000961303469E-01 -3.47981147276585E-01 - 0.20479516516504 -2.81109604087220E-01 -6.48717245917228E-01 5.23456038469080E-01 -8.03386352271818E-01 3.86434669217848E-01 - 0.06690336482909 -8.96881841004977E-01 4.39004948235652E-01 7.84986908882480E-01 5.74228387630653E-01 8.25294740271531E-01 - -############################################################################################################################# -# Bismut -############################################################################################################################# - -Bi TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 1.47627858007351 -2.82187561552636E-01 9.60204183123901E-02 -2.54760844466001E-01 -1.14745807427105E-01 8.75832102813792E-02 -1.74962913791965E-01 -1.62682616587558E-01 -5.46612550804368E-02 -1.42751601191757E-01 - 1.11285205915831 5.78010547870005E-01 -2.59012653523619E-01 2.95284197759536E-01 3.01653330805259E-01 -2.28285985628545E-01 3.02331543979161E-01 3.22673920229910E-01 1.54930200633525E-01 2.05740879467544E-01 - 0.24498427085242 -6.90552297857776E-01 1.83595353934608E-01 2.78806544455374E-01 -7.65332593955242E-01 4.83602369795683E-01 1.72315499070456E-02 -7.45984888427603E-01 -5.38209099376028E-01 8.84410093507384E-01 - 0.10523110071853 2.93277635167467E-01 9.14667662092699E-01 2.65652244631354E-01 4.48069823333837E-01 7.89507883164356E-01 4.04642678939248E-01 -4.19788157363198E-01 6.68866991232678E-01 -2.58756999438647E-01 - 0.04127520818927 1.52969733247847E-01 2.31015883690430E-01 -8.36420916985972E-01 3.30663154493087E-01 2.88133199044727E-01 -8.44956207374839E-01 -3.69730113243370E-01 4.85753737518175E-01 2.96911220092607E-01 - -Bi TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 1.47627858007351 -2.82187561552636E-01 9.60204183123901E-02 -2.54760844466001E-01 -1.14745807427105E-01 8.75832102813792E-02 -1.74962913791965E-01 -1.62682616587558E-01 - 1.11285205915831 5.78010547870005E-01 -2.59012653523619E-01 2.95284197759536E-01 3.01653330805259E-01 -2.28285985628545E-01 3.02331543979161E-01 3.22673920229910E-01 - 0.24498427085242 -6.90552297857776E-01 1.83595353934608E-01 2.78806544455374E-01 -7.65332593955242E-01 4.83602369795683E-01 1.72315499070456E-02 -7.45984888427603E-01 - 0.10523110071853 2.93277635167467E-01 9.14667662092699E-01 2.65652244631354E-01 4.48069823333837E-01 7.89507883164356E-01 4.04642678939248E-01 -4.19788157363198E-01 - 0.04127520818927 1.52969733247847E-01 2.31015883690430E-01 -8.36420916985972E-01 3.30663154493087E-01 2.88133199044727E-01 -8.44956207374839E-01 -3.69730113243370E-01 - -Bi DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 1.47627858007351 -2.82187561552636E-01 9.60204183123901E-02 -1.14745807427105E-01 8.75832102813792E-02 -1.62682616587558E-01 - 1.11285205915831 5.78010547870005E-01 -2.59012653523619E-01 3.01653330805259E-01 -2.28285985628545E-01 3.22673920229910E-01 - 0.24498427085242 -6.90552297857776E-01 1.83595353934608E-01 -7.65332593955242E-01 4.83602369795683E-01 -7.45984888427603E-01 - 0.10523110071853 2.93277635167467E-01 9.14667662092699E-01 4.48069823333837E-01 7.89507883164356E-01 -4.19788157363198E-01 - 0.04127520818927 1.52969733247847E-01 2.31015883690430E-01 3.30663154493087E-01 2.88133199044727E-01 -3.69730113243370E-01 - -############################################################################################################################# -# Polonium -############################################################################################################################# - -Po TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 1.53095741824455 -1.18824174166383E-01 -5.39066385105372E-01 5.53112760213751E-02 -1.84375014262949E-01 -2.15116555809204E-01 2.98726420183634E-01 -3.90966215702034E-01 2.96123482255377E-01 -3.96295360650873E-01 - 1.38187435895955 1.98421721353269E-01 6.98016787232213E-01 -3.83552884490650E-01 2.77866200569863E-01 3.06910503542028E-01 -3.70470431784868E-01 4.98052004901861E-01 -2.48634892374607E-01 4.50749078947616E-01 - 0.25777263318886 -1.04186802199319E-01 -3.97691294591936E-01 -7.24353254771002E-01 -4.75303298208827E-01 -6.06122828392075E-01 1.36469827595599E-01 -6.81892589143767E-01 -6.27179981253572E-01 7.73398374320854E-01 - 0.10179823497645 -9.55415074618522E-01 2.46031853353011E-01 -9.64371690344301E-02 -6.87675651893322E-01 1.69076041677109E-01 -6.72667733082476E-01 -3.41982252597360E-01 3.22234003350638E-01 9.49704199182826E-03 - 0.03336045249878 -1.51118435566435E-01 5.90758709873808E-02 5.61996514468790E-01 -4.35872918637200E-01 6.80851833562308E-01 5.49916622846696E-01 -1.30997154061115E-01 5.94392203641844E-01 2.03813678995636E-01 - -Po TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 1.53095741824455 -1.18824174166383E-01 -5.39066385105372E-01 5.53112760213751E-02 -1.84375014262949E-01 -2.15116555809204E-01 2.98726420183634E-01 -3.90966215702034E-01 - 1.38187435895955 1.98421721353269E-01 6.98016787232213E-01 -3.83552884490650E-01 2.77866200569863E-01 3.06910503542028E-01 -3.70470431784868E-01 4.98052004901861E-01 - 0.25777263318886 -1.04186802199319E-01 -3.97691294591936E-01 -7.24353254771002E-01 -4.75303298208827E-01 -6.06122828392075E-01 1.36469827595599E-01 -6.81892589143767E-01 - 0.10179823497645 -9.55415074618522E-01 2.46031853353011E-01 -9.64371690344301E-02 -6.87675651893322E-01 1.69076041677109E-01 -6.72667733082476E-01 -3.41982252597360E-01 - 0.03336045249878 -1.51118435566435E-01 5.90758709873808E-02 5.61996514468790E-01 -4.35872918637200E-01 6.80851833562308E-01 5.49916622846696E-01 -1.30997154061115E-01 - -Po DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 1.53095741824455 -1.18824174166383E-01 -5.39066385105372E-01 -1.84375014262949E-01 -2.15116555809204E-01 -3.90966215702034E-01 - 1.38187435895955 1.98421721353269E-01 6.98016787232213E-01 2.77866200569863E-01 3.06910503542028E-01 4.98052004901861E-01 - 0.25777263318886 -1.04186802199319E-01 -3.97691294591936E-01 -4.75303298208827E-01 -6.06122828392075E-01 -6.81892589143767E-01 - 0.10179823497645 -9.55415074618522E-01 2.46031853353011E-01 -6.87675651893322E-01 1.69076041677109E-01 -3.41982252597360E-01 - 0.03336045249878 -1.51118435566435E-01 5.90758709873808E-02 -4.35872918637200E-01 6.80851833562308E-01 -1.30997154061115E-01 - -############################################################################################################################# -# Astat -############################################################################################################################# - -At TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 1.61836234116518 -3.83848155401172E-01 -3.04225776753543E-01 6.77974668707212E-01 -1.55126690862641E-01 -2.77836421874645E-01 -7.26552664189056E-01 -2.12656678348743E-01 1.04989243444961E-01 7.95329989519746E-02 - 1.37634627768430 5.53252339401528E-01 5.06286650935126E-01 1.29430068041336E-01 2.85109681992084E-01 4.45326225262260E-01 -2.89957168271614E-01 3.32972391589689E-01 -3.73414556532569E-02 -1.61102266498196E-01 - 0.46640659264684 1.31373197493516E-01 -5.15572386032355E-01 -6.20504653558441E-01 -1.89876786729200E-01 -1.68497072636014E-01 6.12692196126661E-01 -8.97834308265923E-02 -4.77751503743678E-01 6.41901927041834E-01 - 0.20648507818133 -5.91149153282079E-01 1.19858799279202E-01 -2.86352234838639E-01 -5.13023178785625E-01 -5.49894440475248E-01 -1.04102930683562E-01 -9.14068432828593E-01 -8.26999208716538E-03 7.42791977289092E-01 - 0.07472162490667 4.24094569755456E-01 -6.09048016858974E-01 2.37854111995983E-01 -7.71623096405535E-01 6.27468179767762E-01 -4.26253370224182E-02 -1.80099763467241E-02 8.71359846648951E-01 -6.27897789595607E-02 - -At TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 1.61836234116518 -3.83848155401172E-01 -3.04225776753543E-01 6.77974668707212E-01 -1.55126690862641E-01 -2.77836421874645E-01 -7.26552664189056E-01 -2.12656678348743E-01 - 1.37634627768430 5.53252339401528E-01 5.06286650935126E-01 1.29430068041336E-01 2.85109681992084E-01 4.45326225262260E-01 -2.89957168271614E-01 3.32972391589689E-01 - 0.46640659264684 1.31373197493516E-01 -5.15572386032355E-01 -6.20504653558441E-01 -1.89876786729200E-01 -1.68497072636014E-01 6.12692196126661E-01 -8.97834308265923E-02 - 0.20648507818133 -5.91149153282079E-01 1.19858799279202E-01 -2.86352234838639E-01 -5.13023178785625E-01 -5.49894440475248E-01 -1.04102930683562E-01 -9.14068432828593E-01 - 0.07472162490667 4.24094569755456E-01 -6.09048016858974E-01 2.37854111995983E-01 -7.71623096405535E-01 6.27468179767762E-01 -4.26253370224182E-02 -1.80099763467241E-02 - -At DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 1.61836234116518 -3.83848155401172E-01 -3.04225776753543E-01 -1.55126690862641E-01 -2.77836421874645E-01 -2.12656678348743E-01 - 1.37634627768430 5.53252339401528E-01 5.06286650935126E-01 2.85109681992084E-01 4.45326225262260E-01 3.32972391589689E-01 - 0.46640659264684 1.31373197493516E-01 -5.15572386032355E-01 -1.89876786729200E-01 -1.68497072636014E-01 -8.97834308265923E-02 - 0.20648507818133 -5.91149153282079E-01 1.19858799279202E-01 -5.13023178785625E-01 -5.49894440475248E-01 -9.14068432828593E-01 - 0.07472162490667 4.24094569755456E-01 -6.09048016858974E-01 -7.71623096405535E-01 6.27468179767762E-01 -1.80099763467241E-02 - -############################################################################################################################# -# Radon -############################################################################################################################# - -Rn TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 - 1 - 2 0 3 4 3 3 2 1 - 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 1.60504967508642E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.37132145230472E-01 -5.60428538144614E-02 -8.03369299096880E-02 -2.83561403901141E-02 - 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 -1.55085638654659E-01 5.59121049341645E-01 1.67252884286955E-01 -7.78593110651424E-01 1.57425921360600E-01 -1.13326537102999E-01 2.02925523429333E-02 - 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -6.17332580685646E-01 -5.57702024477237E-01 -4.58715586933743E-01 -3.16859179531415E-01 -4.23476787614473E-01 8.88409491788345E-01 9.68725422907316E-01 - 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 7.54378608466681E-01 4.43589099853231E-01 -8.68568474705745E-01 6.98719325117752E-02 -8.90361549131489E-01 -4.37529025987194E-01 2.45672946485009E-01 - -Rn TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 - 1 - 2 0 2 4 3 3 1 - 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 1.60504967508642E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.37132145230472E-01 -5.60428538144614E-02 - 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 -1.55085638654659E-01 5.59121049341645E-01 1.67252884286955E-01 -7.78593110651424E-01 1.57425921360600E-01 - 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -6.17332580685646E-01 -5.57702024477237E-01 -4.58715586933743E-01 -3.16859179531415E-01 -4.23476787614473E-01 - 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 7.54378608466681E-01 4.43589099853231E-01 -8.68568474705745E-01 6.98719325117752E-02 -8.90361549131489E-01 - -Rn DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 - 1 - 2 0 2 4 2 2 1 - 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.60428538144614E-02 - 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 5.59121049341645E-01 1.67252884286955E-01 1.57425921360600E-01 - 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -5.57702024477237E-01 -4.58715586933743E-01 -4.23476787614473E-01 - 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 4.43589099853231E-01 -8.68568474705745E-01 -8.90361549131489E-01 - - -############################################################################################################################# -# MOLOPT basis sets optimized with SCAN pseudopotentials -############################################################################################################################# -# -# DZVP -# TZVP -# TZV2P -# - -############################################################################################################################# -# Hydrogen -############################################################################################################################# - -H TZV2P-MOLOPT-SCAN-GTH-q1 TZV2P-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 2 5 3 2 1 - 9.16876514496744 4.30245721944096E-02 -3.89199332255518E-02 1.05597841287996E-01 -1.03225299298647E-01 1.47849610372066E-01 5.89397100894678E-04 - 2.16119406948452 1.67758655334156E-01 -2.29436993766244E-01 9.00816001060512E-01 3.18679005482070E-01 -4.59921573561831E-01 9.06454549928757E-04 - 0.61986766123499 5.51924571472773E-01 -2.73974309763091E-01 8.95041468250578E-02 4.58038932787715E-01 -6.65599039198367E-01 -4.14822793772387E-04 - 0.16131600752250 6.99078574975625E-01 -2.64330500496994E-01 -3.83347452986213E-01 8.23091485416057E-01 5.67905974411887E-01 9.99996815399554E-01 - 0.41225503616229 4.20326460221825E-01 8.94936516623427E-01 1.49710941947358E-01 2.25604019455304E-02 -3.27622058282529E-02 -2.24233449917807E-03 - -H TZVP-MOLOPT-SCAN-GTH-q1 TZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 5 3 1 - 9.16876514496744 4.30245721944096E-02 -3.89199332255518E-02 1.05597841287996E-01 -1.03225299298647E-01 - 2.16119406948452 1.67758655334156E-01 -2.29436993766244E-01 9.00816001060512E-01 3.18679005482070E-01 - 0.61986766123499 5.51924571472773E-01 -2.73974309763091E-01 8.95041468250578E-02 4.58038932787715E-01 - 0.16131600752250 6.99078574975625E-01 -2.64330500496994E-01 -3.83347452986213E-01 8.23091485416057E-01 - 0.41225503616229 4.20326460221825E-01 8.94936516623427E-01 1.49710941947358E-01 2.25604019455304E-02 - -H DZVP-MOLOPT-SCAN-GTH-q1 DZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 5 2 1 - 9.16876514496744 4.30245721944096E-02 -3.89199332255518E-02 -1.03225299298647E-01 - 2.16119406948452 1.67758655334156E-01 -2.29436993766244E-01 3.18679005482070E-01 - 0.61986766123499 5.51924571472773E-01 -2.73974309763091E-01 4.58038932787715E-01 - 0.16131600752250 6.99078574975625E-01 -2.64330500496994E-01 8.23091485416057E-01 - 0.41225503616229 4.20326460221825E-01 8.94936516623427E-01 2.25604019455304E-02 - -############################################################################################################################# -# Helium -############################################################################################################################# - -He TZV2P-MOLOPT-SCAN-GTH-q2 TZV2P-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 2 5 3 2 1 - 38.33601469298428 1.04222310333050E-02 -7.58099928414021E-03 6.94718343715080E-01 -3.47778013719456E-04 9.05708843911612E-01 -9.59910348731521E-02 - 7.26443781545199 1.81331501362013E-01 -1.18454380584309E-01 1.05806007756617E-01 1.41745976009744E-02 3.68972377002921E-01 7.09696200423586E-02 - 1.71565397899399 4.77016046185351E-01 -3.92611418084812E-01 -5.70926908691290E-01 4.14973440850794E-01 -1.68366360760698E-01 4.63167053585037E-01 - 0.49890911277864 7.04349277990170E-01 -3.05382503789461E-01 4.14220790370302E-01 6.50958046930409E-01 -1.91352189463979E-02 7.29166050658523E-01 - 0.15757916661576 4.93313338549149E-01 8.59365398965396E-01 -9.29253107909419E-02 -6.35491639880733E-01 -1.21809223908447E-01 -4.89430470338160E-01 - -He TZVP-MOLOPT-SCAN-GTH-q2 TZVP-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 1 5 3 1 - 38.33601469298428 1.04222310333050E-02 -7.58099928414021E-03 6.94718343715080E-01 -3.47778013719456E-04 - 7.26443781545199 1.81331501362013E-01 -1.18454380584309E-01 1.05806007756617E-01 1.41745976009744E-02 - 1.71565397899399 4.77016046185351E-01 -3.92611418084812E-01 -5.70926908691290E-01 4.14973440850794E-01 - 0.49890911277864 7.04349277990170E-01 -3.05382503789461E-01 4.14220790370302E-01 6.50958046930409E-01 - 0.15757916661576 4.93313338549149E-01 8.59365398965396E-01 -9.29253107909419E-02 -6.35491639880733E-01 - -He DZVP-MOLOPT-SCAN-GTH-q2 DZVP-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 1 5 2 1 - 38.33601469298428 1.04222310333050E-02 -7.58099928414021E-03 -3.47778013719456E-04 - 7.26443781545199 1.81331501362013E-01 -1.18454380584309E-01 1.41745976009744E-02 - 1.71565397899399 4.77016046185351E-01 -3.92611418084812E-01 4.14973440850794E-01 - 0.49890911277864 7.04349277990170E-01 -3.05382503789461E-01 6.50958046930409E-01 - 0.15757916661576 4.93313338549149E-01 8.59365398965396E-01 -6.35491639880733E-01 - -############################################################################################################################# -# Lithium -############################################################################################################################# - -Li TZV2P-MOLOPT-SCAN-GTH-q1 TZV2P-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 2 4 3 2 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 -1.03673149545995E-02 5.38895380355749E-04 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 -5.35113537043150E-03 3.20585097997588E-05 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 -4.74440664887803E-01 9.99999815986497E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 8.80210167875661E-01 2.76750778591919E-04 - -Li TZVP-MOLOPT-SCAN-GTH-q1 TZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 4 3 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 - -Li DZVP-MOLOPT-SCAN-GTH-q1 DZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 4 2 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 1.30322609738977E-02 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 9.22552680884175E-03 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 8.80070309524562E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 4.74574862505748E-01 - -Li TZV2P-MOLOPT-SCAN-GTH-q3 TZV2P-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 2 5 4 2 1 - 7.16844236582156 4.59040179831200E-01 6.55252641697574E-02 -5.34888781493631E-02 -2.41570913427901E-01 -5.32633706247447E-02 -1.69411617207702E-01 -1.66252934118833E-02 - 1.96646004737787 6.89625406668714E-01 2.24512114641720E-01 9.75628527153406E-03 -4.53826062584550E-01 -1.02755993819427E-02 -9.03305333817658E-02 6.14026098223695E-04 - 0.61528504043118 4.06022964827583E-01 3.90565729423524E-01 3.94146870355341E-02 8.25164883258223E-01 -3.16520477058582E-01 -6.04793554985702E-01 2.23357457067050E-01 - 0.12335967570440 3.31113892191300E-01 -7.59029087208403E-01 -5.08022279639505E-01 2.19255673705486E-01 -8.26096787687311E-01 5.48827905120850E-01 9.52355926705279E-01 - 0.04150141768068 1.98009732609532E-01 -4.65439583518673E-01 8.58722074158918E-01 8.19467125027632E-02 -4.63072683692687E-01 -5.44199214536784E-01 2.07009318226959E-01 - -Li TZVP-MOLOPT-SCAN-GTH-q3 TZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 1 5 4 1 - 7.16844236582156 4.59040179831200E-01 6.55252641697574E-02 -5.34888781493631E-02 -2.41570913427901E-01 -5.32633706247447E-02 - 1.96646004737787 6.89625406668714E-01 2.24512114641720E-01 9.75628527153406E-03 -4.53826062584550E-01 -1.02755993819427E-02 - 0.61528504043118 4.06022964827583E-01 3.90565729423524E-01 3.94146870355341E-02 8.25164883258223E-01 -3.16520477058582E-01 - 0.12335967570440 3.31113892191300E-01 -7.59029087208403E-01 -5.08022279639505E-01 2.19255673705486E-01 -8.26096787687311E-01 - 0.04150141768068 1.98009732609532E-01 -4.65439583518673E-01 8.58722074158918E-01 8.19467125027632E-02 -4.63072683692687E-01 - -Li DZVP-MOLOPT-SCAN-GTH-q3 DZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 1 5 3 1 - 7.16844236582156 4.59040179831200E-01 6.55252641697574E-02 -5.34888781493631E-02 -5.32633706247447E-02 - 1.96646004737787 6.89625406668714E-01 2.24512114641720E-01 9.75628527153406E-03 -1.02755993819427E-02 - 0.61528504043118 4.06022964827583E-01 3.90565729423524E-01 3.94146870355341E-02 -3.16520477058582E-01 - 0.12335967570440 3.31113892191300E-01 -7.59029087208403E-01 -5.08022279639505E-01 -8.26096787687311E-01 - 0.04150141768068 1.98009732609532E-01 -4.65439583518673E-01 8.58722074158918E-01 -4.63072683692687E-01 - -############################################################################################################################# -# Beryllium -############################################################################################################################# - -Be TZV2P-MOLOPT-SCAN-GTH-q2 TZV2P-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 2 5 3 2 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 -9.01856393914689E-02 9.77310235908170E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 -6.33654897222628E-01 6.52204714856588E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 4.31409769055418E-01 1.90315252266595E-01 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 8.02161518348421E-02 7.01690228976074E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 6.30713089940024E-01 -1.91019853054426E-01 - -Be TZVP-MOLOPT-SCAN-GTH-q2 TZVP-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 1 5 3 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 - -Be DZVP-MOLOPT-SCAN-GTH-q2 DZVP-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 1 5 2 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 9.28330820229291E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 4.90759385524516E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 6.79309888316935E-02 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 7.85056907810377E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 3.60011495173807E-01 - -Be TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 6 4 2 1 - 15.01377637427408 -2.40510223119198E-01 6.03102625441948E-02 -4.99886383847676E-02 5.25555864333394E-02 1.37703326057228E-02 -4.65705495849297E-03 -1.20897867820564E-02 - 6.83529512910521 -5.36645490925219E-01 1.21962287840024E-01 -2.13253417862753E-01 1.59029942088180E-01 -2.21919939752416E-02 -9.02182086514852E-02 4.06541821259288E-02 - 2.13465411675177 -6.94249999440827E-01 3.30280797778627E-01 4.34035192760556E-01 -7.64945312228299E-02 -8.86818949586169E-02 -1.26712324376511E-02 1.71155240378864E-03 - 0.65769565289362 -1.88269612985260E-01 1.30839466253724E-01 -8.51625505925522E-01 1.41822975650634E-01 -3.81732419167323E-01 -5.93124676707612E-01 5.36500129401319E-01 - 0.21610958539166 -2.33610908694001E-01 -7.25465964242419E-01 1.23936030921602E-01 6.16572259339964E-01 -8.35157021926512E-01 -9.15896272682519E-02 8.38562277980826E-01 - 0.06662687418727 -2.86642432460271E-01 -5.73570079407608E-01 -1.51695171789009E-01 -7.52210653432328E-01 -3.85027951885812E-01 7.94665265751999E-01 8.47293468615260E-02 - -Be TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 1 6 4 1 - 15.01377637427408 -2.40510223119198E-01 6.03102625441948E-02 -4.99886383847676E-02 5.25555864333394E-02 1.37703326057228E-02 - 6.83529512910521 -5.36645490925219E-01 1.21962287840024E-01 -2.13253417862753E-01 1.59029942088180E-01 -2.21919939752416E-02 - 2.13465411675177 -6.94249999440827E-01 3.30280797778627E-01 4.34035192760556E-01 -7.64945312228299E-02 -8.86818949586169E-02 - 0.65769565289362 -1.88269612985260E-01 1.30839466253724E-01 -8.51625505925522E-01 1.41822975650634E-01 -3.81732419167323E-01 - 0.21610958539166 -2.33610908694001E-01 -7.25465964242419E-01 1.23936030921602E-01 6.16572259339964E-01 -8.35157021926512E-01 - 0.06662687418727 -2.86642432460271E-01 -5.73570079407608E-01 -1.51695171789009E-01 -7.52210653432328E-01 -3.85027951885812E-01 -Be DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 1 6 3 1 - 15.01377637427408 -2.40510223119198E-01 6.03102625441948E-02 5.25555864333394E-02 1.37703326057228E-02 - 6.83529512910521 -5.36645490925219E-01 1.21962287840024E-01 1.59029942088180E-01 -2.21919939752416E-02 - 2.13465411675177 -6.94249999440827E-01 3.30280797778627E-01 -7.64945312228299E-02 -8.86818949586169E-02 - 0.65769565289362 -1.88269612985260E-01 1.30839466253724E-01 1.41822975650634E-01 -3.81732419167323E-01 - 0.21610958539166 -2.33610908694001E-01 -7.25465964242419E-01 6.16572259339964E-01 -8.35157021926512E-01 - 0.06662687418727 -2.86642432460271E-01 -5.73570079407608E-01 -7.52210653432328E-01 -3.85027951885812E-01 - -############################################################################################################################# -# Boron -############################################################################################################################# - -B TZV2P-MOLOPT-SCAN-GTH-q3 TZV2P-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 3 5 3 3 2 1 - 3.65988726090151 -1.63931717391878E-01 1.43039480146903E-01 -6.47015491747605E-01 -9.82563493612261E-02 8.59682867544174E-02 1.18890337194806E-01 -1.17987384907779E-01 1.48804413490203E-01 7.78557259036178E-02 - 1.27972732283840 -2.60179746144549E-01 1.42130404338348E-01 -4.15736112465491E-01 -2.35518016243385E-01 2.82827837664396E-01 6.76811674223639E-01 4.27474251187594E-01 -8.43539388651420E-01 2.27718291926785E-01 - 0.54616677814259 4.80282079929407E-01 -2.85822610121461E-01 2.89838611320971E-01 -5.47597912886026E-01 3.68307680553495E-01 2.69811892117801E-01 4.34001973757363E-01 -4.54848511974708E-02 8.89587997400011E-02 - 0.22370469741326 7.50352476860196E-01 -1.48572474286656E-01 -5.44961755873801E-01 -6.57102846745137E-01 1.71955486235345E-01 -6.37141016239051E-01 7.73438906055056E-01 5.14026797785163E-01 9.64951452409862E-01 - 0.08171614349639 3.34265128150633E-01 9.24970437749022E-01 1.65965967153391E-01 -4.50809636584324E-01 -8.64522198161194E-01 2.21458604831655E-01 1.29534886996904E-01 2.47503327255764E-03 5.51170745493980E-02 - -B TZVP-MOLOPT-SCAN-GTH-q3 TZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 2 5 3 3 1 - 3.65988726090151 -1.63931717391878E-01 1.43039480146903E-01 -6.47015491747605E-01 -9.82563493612261E-02 8.59682867544174E-02 1.18890337194806E-01 -1.17987384907779E-01 - 1.27972732283840 -2.60179746144549E-01 1.42130404338348E-01 -4.15736112465491E-01 -2.35518016243385E-01 2.82827837664396E-01 6.76811674223639E-01 4.27474251187594E-01 - 0.54616677814259 4.80282079929407E-01 -2.85822610121461E-01 2.89838611320971E-01 -5.47597912886026E-01 3.68307680553495E-01 2.69811892117801E-01 4.34001973757363E-01 - 0.22370469741326 7.50352476860196E-01 -1.48572474286656E-01 -5.44961755873801E-01 -6.57102846745137E-01 1.71955486235345E-01 -6.37141016239051E-01 7.73438906055056E-01 - 0.08171614349639 3.34265128150633E-01 9.24970437749022E-01 1.65965967153391E-01 -4.50809636584324E-01 -8.64522198161194E-01 2.21458604831655E-01 1.29534886996904E-01 - -B DZVP-MOLOPT-SCAN-GTH-q3 DZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 2 5 2 2 1 - 3.65988726090151 -1.63931717391878E-01 1.43039480146903E-01 -9.82563493612261E-02 8.59682867544174E-02 -1.17987384907779E-01 - 1.27972732283840 -2.60179746144549E-01 1.42130404338348E-01 -2.35518016243385E-01 2.82827837664396E-01 4.27474251187594E-01 - 0.54616677814259 4.80282079929407E-01 -2.85822610121461E-01 -5.47597912886026E-01 3.68307680553495E-01 4.34001973757363E-01 - 0.22370469741326 7.50352476860196E-01 -1.48572474286656E-01 -6.57102846745137E-01 1.71955486235345E-01 7.73438906055056E-01 - 0.08171614349639 3.34265128150633E-01 9.24970437749022E-01 -4.50809636584324E-01 -8.64522198161194E-01 1.29534886996904E-01 - -############################################################################################################################# -# Carbon -############################################################################################################################# - -C TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 3 5 3 3 2 1 - 5.62346013427220 -1.55253500731420E-01 5.81156225081139E-02 -2.32186542838356E-01 -9.29774868419450E-02 6.15864535855770E-02 9.86399689537923E-02 -8.37519672759395E-02 9.90783094230167E-02 -7.20623334339043E-04 - 2.09855872766266 -2.36394508865927E-01 1.09598535828912E-01 -5.10089788597870E-01 -2.48489734215218E-01 2.22870166784096E-01 5.03804845853325E-01 2.49479844044917E-01 -3.05939752143157E-01 1.08954507083180E-01 - 0.82051076634244 4.67426079878225E-01 -1.58417931802923E-01 5.98044616665820E-01 -5.81990872631545E-01 3.41552398929665E-01 4.45786488432128E-01 5.62523929081207E-01 -6.83434126671942E-01 -3.22931051133369E-03 - 0.31733139976061 8.30527918853097E-01 3.37009387490952E-03 -5.47290507350280E-01 -6.83456388910509E-01 8.65714462205002E-02 -6.95627947381305E-01 7.72454993535448E-01 6.35064830723212E-01 9.94039941743435E-01 - 0.11111607198944 1.08398443456976E-01 9.79542309813727E-01 1.69450741911206E-01 -3.51826701035020E-01 -9.06853538878833E-01 2.32006464075739E-01 1.32761167386880E-01 -1.61848113795370E-01 1.60058133198670E-03 - -C TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 5 3 3 1 - 5.62346013427220 -1.55253500731420E-01 5.81156225081139E-02 -2.32186542838356E-01 -9.29774868419450E-02 6.15864535855770E-02 9.86399689537923E-02 -8.37519672759395E-02 - 2.09855872766266 -2.36394508865927E-01 1.09598535828912E-01 -5.10089788597870E-01 -2.48489734215218E-01 2.22870166784096E-01 5.03804845853325E-01 2.49479844044917E-01 - 0.82051076634244 4.67426079878225E-01 -1.58417931802923E-01 5.98044616665820E-01 -5.81990872631545E-01 3.41552398929665E-01 4.45786488432128E-01 5.62523929081207E-01 - 0.31733139976061 8.30527918853097E-01 3.37009387490952E-03 -5.47290507350280E-01 -6.83456388910509E-01 8.65714462205002E-02 -6.95627947381305E-01 7.72454993535448E-01 - 0.11111607198944 1.08398443456976E-01 9.79542309813727E-01 1.69450741911206E-01 -3.51826701035020E-01 -9.06853538878833E-01 2.32006464075739E-01 1.32761167386880E-01 - -C DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 5 2 2 1 - 5.62346013427220 -1.55253500731420E-01 5.81156225081139E-02 -9.29774868419450E-02 6.15864535855770E-02 -8.37519672759395E-02 - 2.09855872766266 -2.36394508865927E-01 1.09598535828912E-01 -2.48489734215218E-01 2.22870166784096E-01 2.49479844044917E-01 - 0.82051076634244 4.67426079878225E-01 -1.58417931802923E-01 -5.81990872631545E-01 3.41552398929665E-01 5.62523929081207E-01 - 0.31733139976061 8.30527918853097E-01 3.37009387490952E-03 -6.83456388910509E-01 8.65714462205002E-02 7.72454993535448E-01 - 0.11111607198944 1.08398443456976E-01 9.79542309813727E-01 -3.51826701035020E-01 -9.06853538878833E-01 1.32761167386880E-01 - -############################################################################################################################# -# Nitrogen -############################################################################################################################# - -N TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 7.74124015225863 -1.45963178273034E-01 6.43304029112795E-02 -1.11311450050801E-01 -1.01905209736116E-01 4.44251854507497E-02 5.44780899729505E-02 -2.76539938296751E-03 -4.08691308239994E-03 -2.54217312268060E-03 - 2.73930390849528 -1.87345534874555E-01 1.22127781812082E-01 -3.97880276875739E-01 -3.01245760058054E-01 1.48069012522506E-01 2.91329346771656E-01 1.26888684309027E-01 -2.07257502362453E-01 3.89218330046001E-03 - 1.07756524408889 4.78177253406059E-01 -2.57606991616038E-01 6.83500375739054E-01 -5.55725383684687E-01 2.96032930788583E-01 6.26879668678857E-01 4.97316099002491E-01 -8.13383263225786E-01 2.13375146405413E-03 - 0.42547578818945 8.00783158520077E-01 -1.27185272284790E-01 -5.78132015901866E-01 -6.97364785465728E-01 1.25087813780900E-01 -7.04082570101233E-01 8.53314297705412E-01 5.21374354907918E-01 9.99986913665460E-01 - 0.14241534174476 2.71457636670345E-01 9.47844369374694E-01 1.67007948657209E-01 -3.22052750642701E-01 -9.34248100431846E-01 1.53130548550011E-01 -9.17770198091085E-02 1.53636174140268E-01 -8.86988549134403E-05 - -N TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 7.74124015225863 -1.45963178273034E-01 6.43304029112795E-02 -1.11311450050801E-01 -1.01905209736116E-01 4.44251854507497E-02 5.44780899729505E-02 -2.76539938296751E-03 - 2.73930390849528 -1.87345534874555E-01 1.22127781812082E-01 -3.97880276875739E-01 -3.01245760058054E-01 1.48069012522506E-01 2.91329346771656E-01 1.26888684309027E-01 - 1.07756524408889 4.78177253406059E-01 -2.57606991616038E-01 6.83500375739054E-01 -5.55725383684687E-01 2.96032930788583E-01 6.26879668678857E-01 4.97316099002491E-01 - 0.42547578818945 8.00783158520077E-01 -1.27185272284790E-01 -5.78132015901866E-01 -6.97364785465728E-01 1.25087813780900E-01 -7.04082570101233E-01 8.53314297705412E-01 - 0.14241534174476 2.71457636670345E-01 9.47844369374694E-01 1.67007948657209E-01 -3.22052750642701E-01 -9.34248100431846E-01 1.53130548550011E-01 -9.17770198091085E-02 - -N DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 7.74124015225863 -1.45963178273034E-01 6.43304029112795E-02 -1.01905209736116E-01 4.44251854507497E-02 -2.76539938296751E-03 - 2.73930390849528 -1.87345534874555E-01 1.22127781812082E-01 -3.01245760058054E-01 1.48069012522506E-01 1.26888684309027E-01 - 1.07756524408889 4.78177253406059E-01 -2.57606991616038E-01 -5.55725383684687E-01 2.96032930788583E-01 4.97316099002491E-01 - 0.42547578818945 8.00783158520077E-01 -1.27185272284790E-01 -6.97364785465728E-01 1.25087813780900E-01 8.53314297705412E-01 - 0.14241534174476 2.71457636670345E-01 9.47844369374694E-01 -3.22052750642701E-01 -9.34248100431846E-01 -9.17770198091085E-02 - -############################################################################################################################# -# Oxygen -############################################################################################################################# - -O TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 10.25781699497238 -1.37093335568261E-01 6.42341766590814E-02 -7.17088581420037E-01 -1.01541960662273E-01 5.12250917317881E-02 1.18360216509634E-01 -1.55308630843787E-02 3.18602602792577E-02 1.18645628163343E-03 - 3.64428735012608 -1.53382903419191E-01 6.95730187369108E-02 -5.49416247278626E-01 -2.97888826596963E-01 1.18416114723771E-01 5.91292938991218E-02 1.12242705044625E-01 -2.22035206994148E-01 -3.65643497936781E-03 - 1.40222472037927 4.52964005356058E-01 -1.60546208430784E-01 2.25545730548663E-01 -5.48743422499672E-01 2.65706574607295E-01 7.32042358682655E-01 4.02080210361362E-01 -8.37756480907312E-01 4.91390044295019E-04 - 0.52205700268808 8.05450964095097E-01 -2.63981031214717E-01 -3.63850982918199E-01 -6.95022929228448E-01 1.92118246587556E-01 -6.62764404039625E-01 9.01700430010169E-01 4.32284673630976E-01 9.99992334274143E-01 - 0.16818943371335 3.22104729197730E-01 9.46346921445871E-01 2.58329108697024E-02 -3.41723954857718E-01 -9.35865486749767E-01 8.57433121772168E-02 -1.11481865840859E-01 2.46939932598114E-01 5.59225812546083E-04 - -O TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 10.25781699497238 -1.37093335568261E-01 6.42341766590814E-02 -7.17088581420037E-01 -1.01541960662273E-01 5.12250917317881E-02 1.18360216509634E-01 -1.55308630843787E-02 - 3.64428735012608 -1.53382903419191E-01 6.95730187369108E-02 -5.49416247278626E-01 -2.97888826596963E-01 1.18416114723771E-01 5.91292938991218E-02 1.12242705044625E-01 - 1.40222472037927 4.52964005356058E-01 -1.60546208430784E-01 2.25545730548663E-01 -5.48743422499672E-01 2.65706574607295E-01 7.32042358682655E-01 4.02080210361362E-01 - 0.52205700268808 8.05450964095097E-01 -2.63981031214717E-01 -3.63850982918199E-01 -6.95022929228448E-01 1.92118246587556E-01 -6.62764404039625E-01 9.01700430010169E-01 - 0.16818943371335 3.22104729197730E-01 9.46346921445871E-01 2.58329108697024E-02 -3.41723954857718E-01 -9.35865486749767E-01 8.57433121772168E-02 -1.11481865840859E-01 - -O DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 10.25781699497238 -1.37093335568261E-01 6.42341766590814E-02 -1.01541960662273E-01 5.12250917317881E-02 -1.55308630843787E-02 - 3.64428735012608 -1.53382903419191E-01 6.95730187369108E-02 -2.97888826596963E-01 1.18416114723771E-01 1.12242705044625E-01 - 1.40222472037927 4.52964005356058E-01 -1.60546208430784E-01 -5.48743422499672E-01 2.65706574607295E-01 4.02080210361362E-01 - 0.52205700268808 8.05450964095097E-01 -2.63981031214717E-01 -6.95022929228448E-01 1.92118246587556E-01 9.01700430010169E-01 - 0.16818943371335 3.22104729197730E-01 9.46346921445871E-01 -3.41723954857718E-01 -9.35865486749767E-01 -1.11481865840859E-01 - -############################################################################################################################# -# Fluor -############################################################################################################################# - -F TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 13.16645520019096 1.25688709752362E-01 -6.90191648196731E-02 -4.19619998203344E-01 -9.31572868763813E-02 5.00225599861602E-02 -6.88622277281858E-02 -1.02513605924922E-02 -1.03135180619022E-01 -3.14119421202531E-02 - 4.67863609541364 1.25206371205048E-01 -7.54523660806367E-02 -2.93986334505468E-01 -2.93923292691458E-01 1.19602022797720E-01 -4.99826189781570E-01 4.04484470063397E-02 -1.25856773171103E-01 1.01835664406271E-01 - 1.68188350144516 -4.93940854057955E-01 2.15904735709196E-01 -7.69158858630549E-01 -5.53343548452151E-01 3.11861936412921E-01 7.42571819653283E-01 4.51403790784568E-01 -8.76791264789869E-01 2.29748587047615E-01 - 0.58393450944632 -7.58234802751956E-01 3.05654861844976E-01 3.81944805550917E-01 -6.44505933144035E-01 2.69615230808562E-01 -4.36892722870731E-01 8.90352206116421E-01 4.45248862484438E-01 9.66043910568162E-01 - 0.18571155118612 -3.86817953873203E-01 -9.21685166349822E-01 1.97684968795937E-03 -4.28198362261887E-01 -9.01799789070697E-01 5.60679494913211E-02 4.20285554084608E-02 8.07077171659289E-02 -5.11618700886137E-02 - -F TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 13.16645520019096 1.25688709752362E-01 -6.90191648196731E-02 -4.19619998203344E-01 -9.31572868763813E-02 5.00225599861602E-02 -6.88622277281858E-02 -1.02513605924922E-02 - 4.67863609541364 1.25206371205048E-01 -7.54523660806367E-02 -2.93986334505468E-01 -2.93923292691458E-01 1.19602022797720E-01 -4.99826189781570E-01 4.04484470063397E-02 - 1.68188350144516 -4.93940854057955E-01 2.15904735709196E-01 -7.69158858630549E-01 -5.53343548452151E-01 3.11861936412921E-01 7.42571819653283E-01 4.51403790784568E-01 - 0.58393450944632 -7.58234802751956E-01 3.05654861844976E-01 3.81944805550917E-01 -6.44505933144035E-01 2.69615230808562E-01 -4.36892722870731E-01 8.90352206116421E-01 - 0.18571155118612 -3.86817953873203E-01 -9.21685166349822E-01 1.97684968795937E-03 -4.28198362261887E-01 -9.01799789070697E-01 5.60679494913211E-02 4.20285554084608E-02 - -F DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 13.16645520019096 1.25688709752362E-01 -6.90191648196731E-02 -9.31572868763813E-02 5.00225599861602E-02 -1.02513605924922E-02 - 4.67863609541364 1.25206371205048E-01 -7.54523660806367E-02 -2.93923292691458E-01 1.19602022797720E-01 4.04484470063397E-02 - 1.68188350144516 -4.93940854057955E-01 2.15904735709196E-01 -5.53343548452151E-01 3.11861936412921E-01 4.51403790784568E-01 - 0.58393450944632 -7.58234802751956E-01 3.05654861844976E-01 -6.44505933144035E-01 2.69615230808562E-01 8.90352206116421E-01 - 0.18571155118612 -3.86817953873203E-01 -9.21685166349822E-01 -4.28198362261887E-01 -9.01799789070697E-01 4.20285554084608E-02 - -############################################################################################################################# -# Neon -############################################################################################################################# - -Ne TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 23.48853271268022 4.78488126032546E-02 -3.56857583533854E-02 -9.81122955350153E-01 -4.00948303737394E-02 1.22780023617436E-02 1.57882564757650E-02 1.75883913188564E-02 -2.22530237562890E-01 7.16158265826342E-03 - 8.41614415830976 1.81861484435211E-01 -1.00596401213355E-01 -3.63715221881566E-03 -2.37186409185628E-01 1.21332016192046E-01 -7.57927010431619E-01 -3.03281668388601E-02 -1.28971348603070E-01 1.91026778099575E-02 - 2.64490046814912 -3.46021182383669E-01 1.53862330689348E-01 -1.92207174519955E-01 -5.59454685453972E-01 2.63446819576809E-01 6.07703792454381E-01 3.45607465568224E-01 -4.41613790120967E-01 3.11904934507774E-01 - 0.84361380869701 -6.51016208364631E-01 6.34752454550193E-01 1.15593860883907E-02 -6.52373975438760E-01 3.46182835364215E-01 -2.36150736742261E-01 8.17241708584311E-01 -2.72016974810644E-01 9.36077641699722E-01 - 0.26097940732457 -6.48909954770173E-01 -7.49681662674907E-01 1.75299818891350E-02 -4.51169217665339E-01 -8.92121634228671E-01 -1.50435364290848E-02 4.59828577059662E-01 8.15371516794381E-01 -1.61424161679430E-01 - -Ne TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 23.48853271268022 4.78488126032546E-02 -3.56857583533854E-02 -9.81122955350153E-01 -4.00948303737394E-02 1.22780023617436E-02 1.57882564757650E-02 1.75883913188564E-02 - 8.41614415830976 1.81861484435211E-01 -1.00596401213355E-01 -3.63715221881566E-03 -2.37186409185628E-01 1.21332016192046E-01 -7.57927010431619E-01 -3.03281668388601E-02 - 2.64490046814912 -3.46021182383669E-01 1.53862330689348E-01 -1.92207174519955E-01 -5.59454685453972E-01 2.63446819576809E-01 6.07703792454381E-01 3.45607465568224E-01 - 0.84361380869701 -6.51016208364631E-01 6.34752454550193E-01 1.15593860883907E-02 -6.52373975438760E-01 3.46182835364215E-01 -2.36150736742261E-01 8.17241708584311E-01 - 0.26097940732457 -6.48909954770173E-01 -7.49681662674907E-01 1.75299818891350E-02 -4.51169217665339E-01 -8.92121634228671E-01 -1.50435364290848E-02 4.59828577059662E-01 - -Ne DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 23.48853271268022 4.78488126032546E-02 -3.56857583533854E-02 -4.00948303737394E-02 1.22780023617436E-02 1.75883913188564E-02 - 8.41614415830976 1.81861484435211E-01 -1.00596401213355E-01 -2.37186409185628E-01 1.21332016192046E-01 -3.03281668388601E-02 - 2.64490046814912 -3.46021182383669E-01 1.53862330689348E-01 -5.59454685453972E-01 2.63446819576809E-01 3.45607465568224E-01 - 0.84361380869701 -6.51016208364631E-01 6.34752454550193E-01 -6.52373975438760E-01 3.46182835364215E-01 8.17241708584311E-01 - 0.26097940732457 -6.48909954770173E-01 -7.49681662674907E-01 -4.51169217665339E-01 -8.92121634228671E-01 4.59828577059662E-01 - - -############################################################################################################################# -# Sodium -############################################################################################################################# - -Na TZV2P-MOLOPT-SCAN-GTH-q1 TZV2P-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 2 3 3 2 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 8.25319840348854E-01 -9.29686125933925E-02 9.88742435397940E-01 4.01808736607890E-01 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 5.60620106436364E-01 6.69532915505373E-01 -2.50709297656926E-02 6.78002962670453E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 1.47512185679806E-01 6.15517442316349E-01 - -Na TZVP-MOLOPT-SCAN-GTH-q1 TZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 3 3 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 8.25319840348854E-01 -9.29686125933925E-02 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 5.60620106436364E-01 6.69532915505373E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 - -Na DZVP-MOLOPT-SCAN-GTH-q1 DZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 3 2 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 -9.29686125933925E-02 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 6.69532915505373E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 7.36941322038149E-01 - -Na TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 23.73623475451178 7.59293298961994E-02 9.29479206467045E-03 3.52841734252571E-03 4.10327837263248E-03 -6.04741278775464E-02 -8.07460628967052E-03 -2.73349925394276E-02 2.19795631223880E-02 - 10.11641356043255 2.12113484027943E-01 3.98563875981726E-02 -5.37296099972568E-03 3.28661566575427E-01 -2.57063918523309E-01 -4.10627635696339E-02 -8.74254968877896E-02 -5.66583150154972E-02 - 3.52304833215222 -3.22404264654514E-01 -8.20187220754212E-02 2.79352156362068E-02 -8.42181293551437E-01 -5.69233425597102E-01 -9.38077569794682E-02 -4.26071278395362E-01 8.06810575248531E-02 - 1.27206063218102 -8.09006243563293E-01 -1.94561161439502E-01 3.43476681131119E-02 4.27183155158629E-01 -6.61805381100161E-01 -1.02544576365611E-01 -8.69829613679105E-02 3.55165145441932E-02 - 0.47926233807059 -2.73216143242605E-01 -3.24733900498562E-01 2.70277296032776E-01 -6.27347294307249E-03 -3.72304201094528E-01 -7.17850018495401E-02 8.04609329094858E-01 2.98368562987548E-01 - 0.16961828185151 -2.69307829291007E-01 4.04198137636283E-01 -8.12809601220053E-01 -1.22253235315234E-02 -1.03345644624810E-01 2.77011118373101E-01 3.79412242793596E-01 4.33592312334613E-01 - 0.04234449736515 -2.08885679062582E-01 8.27596349855941E-01 5.14090729733004E-01 4.59820674953281E-03 -1.37685242365324E-01 9.47124658414570E-01 -1.05626646197157E-01 8.43510394483035E-01 - -Na TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 1 7 4 2 - 23.73623475451178 7.59293298961994E-02 9.29479206467045E-03 3.52841734252571E-03 4.10327837263248E-03 -6.04741278775464E-02 -8.07460628967052E-03 - 10.11641356043255 2.12113484027943E-01 3.98563875981726E-02 -5.37296099972568E-03 3.28661566575427E-01 -2.57063918523309E-01 -4.10627635696339E-02 - 3.52304833215222 -3.22404264654514E-01 -8.20187220754212E-02 2.79352156362068E-02 -8.42181293551437E-01 -5.69233425597102E-01 -9.38077569794682E-02 - 1.27206063218102 -8.09006243563293E-01 -1.94561161439502E-01 3.43476681131119E-02 4.27183155158629E-01 -6.61805381100161E-01 -1.02544576365611E-01 - 0.47926233807059 -2.73216143242605E-01 -3.24733900498562E-01 2.70277296032776E-01 -6.27347294307249E-03 -3.72304201094528E-01 -7.17850018495401E-02 - 0.16961828185151 -2.69307829291007E-01 4.04198137636283E-01 -8.12809601220053E-01 -1.22253235315234E-02 -1.03345644624810E-01 2.77011118373101E-01 - 0.04234449736515 -2.08885679062582E-01 8.27596349855941E-01 5.14090729733004E-01 4.59820674953281E-03 -1.37685242365324E-01 9.47124658414570E-01 - -Na DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 1 7 3 2 - 23.73623475451178 7.59293298961994E-02 9.29479206467045E-03 3.52841734252571E-03 -6.04741278775464E-02 -8.07460628967052E-03 - 10.11641356043255 2.12113484027943E-01 3.98563875981726E-02 -5.37296099972568E-03 -2.57063918523309E-01 -4.10627635696339E-02 - 3.52304833215222 -3.22404264654514E-01 -8.20187220754212E-02 2.79352156362068E-02 -5.69233425597102E-01 -9.38077569794682E-02 - 1.27206063218102 -8.09006243563293E-01 -1.94561161439502E-01 3.43476681131119E-02 -6.61805381100161E-01 -1.02544576365611E-01 - 0.47926233807059 -2.73216143242605E-01 -3.24733900498562E-01 2.70277296032776E-01 -3.72304201094528E-01 -7.17850018495401E-02 - 0.16961828185151 -2.69307829291007E-01 4.04198137636283E-01 -8.12809601220053E-01 -1.03345644624810E-01 2.77011118373101E-01 - 0.04234449736515 -2.08885679062582E-01 8.27596349855941E-01 5.14090729733004E-01 -1.37685242365324E-01 9.47124658414570E-01 - -############################################################################################################################# -# Magnesium -############################################################################################################################# - -Mg TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 7 4 3 1 - 30.79059135930717 4.01880715163205E-02 6.02514632186762E-02 -8.04916374032535E-04 -2.69814583600626E-02 5.76281569597292E-02 1.68618438963025E-02 -1.51203350971515E-03 3.16797831434395E-02 - 12.53114403413805 1.35860623871452E-01 1.89634769797005E-01 8.11552106371754E-04 2.44407114418966E-03 2.46898040486481E-01 7.76703216135123E-02 -3.26912542232151E-02 -2.32206312619776E-02 - 4.36072428815407 -2.12263002734065E-01 -2.69307828139988E-01 -1.88870676898386E-02 -4.49406026705892E-01 5.78572230578369E-01 1.81107650826189E-01 -5.14161437776740E-02 4.94567239012421E-02 - 1.52360546268927 -5.44461279411785E-01 -6.44475664186943E-01 -1.38182305724109E-01 -1.38614280977348E-01 6.52857929025903E-01 2.25027899014485E-01 -1.64729625002971E-01 5.18047375584788E-02 - 0.55661077823868 -3.20753701210862E-01 -9.77932878667765E-02 -1.61619344694509E-01 8.58535228899342E-01 3.02684159996443E-01 9.02693267360224E-03 4.75789784986204E-01 4.40317064693898E-01 - 0.16291206601077 3.36792868608022E-01 -5.01673429370170E-01 7.70135451546433E-01 1.92730538181472E-01 2.38457393949193E-01 -7.55364167412647E-01 4.88602476155624E-01 8.72918531861712E-01 - 0.05681478450624 6.49708218737436E-01 -4.59666259746727E-01 -6.01097493126986E-01 6.21170836533404E-02 1.62084614319643E-01 -5.82742612062753E-01 -7.09958609536335E-01 1.93550031059094E-01 - -Mg TZVP-MOLOPT-SCAN-GTH-q10 TZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 1 7 4 2 - 30.79059135930717 4.01880715163205E-02 6.02514632186762E-02 -8.04916374032535E-04 -2.69814583600626E-02 5.76281569597292E-02 1.68618438963025E-02 - 12.53114403413805 1.35860623871452E-01 1.89634769797005E-01 8.11552106371754E-04 2.44407114418966E-03 2.46898040486481E-01 7.76703216135123E-02 - 4.36072428815407 -2.12263002734065E-01 -2.69307828139988E-01 -1.88870676898386E-02 -4.49406026705892E-01 5.78572230578369E-01 1.81107650826189E-01 - 1.52360546268927 -5.44461279411785E-01 -6.44475664186943E-01 -1.38182305724109E-01 -1.38614280977348E-01 6.52857929025903E-01 2.25027899014485E-01 - 0.55661077823868 -3.20753701210862E-01 -9.77932878667765E-02 -1.61619344694509E-01 8.58535228899342E-01 3.02684159996443E-01 9.02693267360224E-03 - 0.16291206601077 3.36792868608022E-01 -5.01673429370170E-01 7.70135451546433E-01 1.92730538181472E-01 2.38457393949193E-01 -7.55364167412647E-01 - 0.05681478450624 6.49708218737436E-01 -4.59666259746727E-01 -6.01097493126986E-01 6.21170836533404E-02 1.62084614319643E-01 -5.82742612062753E-01 - -Mg DZVP-MOLOPT-SCAN-GTH-q10 DZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 1 7 3 2 - 30.79059135930717 4.01880715163205E-02 6.02514632186762E-02 -8.04916374032535E-04 5.76281569597292E-02 1.68618438963025E-02 - 12.53114403413805 1.35860623871452E-01 1.89634769797005E-01 8.11552106371754E-04 2.46898040486481E-01 7.76703216135123E-02 - 4.36072428815407 -2.12263002734065E-01 -2.69307828139988E-01 -1.88870676898386E-02 5.78572230578369E-01 1.81107650826189E-01 - 1.52360546268927 -5.44461279411785E-01 -6.44475664186943E-01 -1.38182305724109E-01 6.52857929025903E-01 2.25027899014485E-01 - 0.55661077823868 -3.20753701210862E-01 -9.77932878667765E-02 -1.61619344694509E-01 3.02684159996443E-01 9.02693267360224E-03 - 0.16291206601077 3.36792868608022E-01 -5.01673429370170E-01 7.70135451546433E-01 2.38457393949193E-01 -7.55364167412647E-01 - 0.05681478450624 6.49708218737436E-01 -4.59666259746727E-01 -6.01097493126986E-01 1.62084614319643E-01 -5.82742612062753E-01 - -############################################################################################################################# -# Aluminium -############################################################################################################################# - -Al TZV2P-MOLOPT-SCAN-GTH-q3 TZV2P-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 3 4 3 3 2 1 - 0.95791739052556 1.14689332804671E-01 -5.73044740427166E-01 -7.65871836564280E-01 1.17382740743192E-01 -6.53173101228858E-02 -5.50913819305111E-01 2.92793759072556E-01 -5.96309104156761E-01 2.09420939869661E-01 - 0.33961040779561 1.06865292583101E-01 5.72189703068084E-01 -1.31151654776556E-01 -6.96162503439069E-01 4.87500718077411E-01 3.63833368906761E-01 7.52630299192440E-01 5.98233251118505E-01 7.95443802878010E-01 - 0.15217379439230 -8.47775135008315E-01 2.96993214273918E-01 -4.07082485211356E-01 -7.00904770655842E-01 -3.81772078180171E-01 -5.30643798384466E-01 5.54992235724637E-01 -5.28101725001885E-01 5.58973347008795E-01 - 0.05336998977337 -5.06659142465208E-01 -5.05977963795723E-01 4.80128549079487E-01 -1.01545868714324E-01 -7.82513117586097E-01 5.31541534223544E-01 1.99507056694822E-01 8.74128000122299E-02 1.04693952742562E-01 - -Al TZVP-MOLOPT-SCAN-GTH-q3 TZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 2 4 3 3 1 - 0.95791739052556 1.14689332804671E-01 -5.73044740427166E-01 -7.65871836564280E-01 1.17382740743192E-01 -6.53173101228858E-02 -5.50913819305111E-01 2.92793759072556E-01 - 0.33961040779561 1.06865292583101E-01 5.72189703068084E-01 -1.31151654776556E-01 -6.96162503439069E-01 4.87500718077411E-01 3.63833368906761E-01 7.52630299192440E-01 - 0.15217379439230 -8.47775135008315E-01 2.96993214273918E-01 -4.07082485211356E-01 -7.00904770655842E-01 -3.81772078180171E-01 -5.30643798384466E-01 5.54992235724637E-01 - 0.05336998977337 -5.06659142465208E-01 -5.05977963795723E-01 4.80128549079487E-01 -1.01545868714324E-01 -7.82513117586097E-01 5.31541534223544E-01 1.99507056694822E-01 - -Al DZVP-MOLOPT-SCAN-GTH-q3 DZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 2 4 2 2 1 - 0.95791739052556 1.14689332804671E-01 -5.73044740427166E-01 1.17382740743192E-01 -6.53173101228858E-02 2.92793759072556E-01 - 0.33961040779561 1.06865292583101E-01 5.72189703068084E-01 -6.96162503439069E-01 4.87500718077411E-01 7.52630299192440E-01 - 0.15217379439230 -8.47775135008315E-01 2.96993214273918E-01 -7.00904770655842E-01 -3.81772078180171E-01 5.54992235724637E-01 - 0.05336998977337 -5.06659142465208E-01 -5.05977963795723E-01 -1.01545868714324E-01 -7.82513117586097E-01 1.99507056694822E-01 - -############################################################################################################################# -# Silicon -############################################################################################################################# - -Si TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.21644582823379 -6.11580870028070E-02 -6.06882894624584E-01 -6.41585834751340E-01 1.17073061093317E-01 9.11259094992426E-02 -7.39801068261266E-01 2.61631217642108E-01 -7.91411738460293E-01 2.11355942854239E-01 - 0.42372905166864 4.27090290417921E-02 5.14932476767906E-01 1.23061489973821E-01 -7.02338753239435E-01 -5.77887340790268E-01 1.58522578151459E-01 7.89594199172867E-01 5.02515866894713E-01 7.93837499579578E-01 - 0.16879040618436 -8.19906861559985E-01 3.91687188688344E-01 -3.93517620720646E-01 -7.00406312787509E-01 5.52818836443346E-01 -3.22766031747926E-01 5.52270008986534E-01 -3.46667045974444E-01 5.69547983036268E-01 - 0.04908092112256 -5.67616389473841E-01 -4.61647964144950E-01 6.46813240830930E-01 -4.94486710814650E-02 5.93408479924001E-01 5.68671311361318E-01 5.55692699401403E-02 3.11002087077471E-02 -2.76728151939403E-02 - -Si TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.21644582823379 -6.11580870028070E-02 -6.06882894624584E-01 -6.41585834751340E-01 1.17073061093317E-01 9.11259094992426E-02 -7.39801068261266E-01 2.61631217642108E-01 - 0.42372905166864 4.27090290417921E-02 5.14932476767906E-01 1.23061489973821E-01 -7.02338753239435E-01 -5.77887340790268E-01 1.58522578151459E-01 7.89594199172867E-01 - 0.16879040618436 -8.19906861559985E-01 3.91687188688344E-01 -3.93517620720646E-01 -7.00406312787509E-01 5.52818836443346E-01 -3.22766031747926E-01 5.52270008986534E-01 - 0.04908092112256 -5.67616389473841E-01 -4.61647964144950E-01 6.46813240830930E-01 -4.94486710814650E-02 5.93408479924001E-01 5.68671311361318E-01 5.55692699401403E-02 - -Si DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.21644582823379 -6.11580870028070E-02 -6.06882894624584E-01 1.17073061093317E-01 9.11259094992426E-02 2.61631217642108E-01 - 0.42372905166864 4.27090290417921E-02 5.14932476767906E-01 -7.02338753239435E-01 -5.77887340790268E-01 7.89594199172867E-01 - 0.16879040618436 -8.19906861559985E-01 3.91687188688344E-01 -7.00406312787509E-01 5.52818836443346E-01 5.52270008986534E-01 - 0.04908092112256 -5.67616389473841E-01 -4.61647964144950E-01 -4.94486710814650E-02 5.93408479924001E-01 5.55692699401403E-02 - -############################################################################################################################# -# Phosphorous -############################################################################################################################# - -P TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.51742916393594 3.67476636985091E-01 2.94114631954703E-01 -7.14579620472493E-01 1.04407902626154E-01 1.49675885044532E-01 -5.68663100482053E-01 2.48418902614388E-01 1.62977738693010E-01 1.57233142646473E-01 - 0.57853573960743 -2.68022642057556E-01 -3.43441325547082E-01 3.27913067673586E-01 -4.98667597011555E-01 -6.24512053742729E-01 3.89640632833173E-01 7.61832629648219E-01 5.25717612753167E-01 7.53675297675537E-01 - 0.22221583015814 -8.57162475466123E-01 -1.79271660194195E-02 -5.08051985490939E-01 -7.82439209728714E-01 6.85974050650459E-02 -5.43437171440360E-01 5.98121133591899E-01 -7.45022825628662E-01 6.34221628104183E-01 - 0.07960375197843 -2.41655281894277E-01 8.91752911907287E-01 3.51755833061800E-01 -3.58076110120508E-01 7.63463306377272E-01 4.79039138372224E-01 -1.22557242904662E-02 -3.76829188922393E-01 -7.08110935665029E-02 - -P TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.51742916393594 3.67476636985091E-01 2.94114631954703E-01 -7.14579620472493E-01 1.04407902626154E-01 1.49675885044532E-01 -5.68663100482053E-01 2.48418902614388E-01 - 0.57853573960743 -2.68022642057556E-01 -3.43441325547082E-01 3.27913067673586E-01 -4.98667597011555E-01 -6.24512053742729E-01 3.89640632833173E-01 7.61832629648219E-01 - 0.22221583015814 -8.57162475466123E-01 -1.79271660194195E-02 -5.08051985490939E-01 -7.82439209728714E-01 6.85974050650459E-02 -5.43437171440360E-01 5.98121133591899E-01 - 0.07960375197843 -2.41655281894277E-01 8.91752911907287E-01 3.51755833061800E-01 -3.58076110120508E-01 7.63463306377272E-01 4.79039138372224E-01 -1.22557242904662E-02 - -P DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.51742916393594 3.67476636985091E-01 2.94114631954703E-01 1.04407902626154E-01 1.49675885044532E-01 2.48418902614388E-01 - 0.57853573960743 -2.68022642057556E-01 -3.43441325547082E-01 -4.98667597011555E-01 -6.24512053742729E-01 7.61832629648219E-01 - 0.22221583015814 -8.57162475466123E-01 -1.79271660194195E-02 -7.82439209728714E-01 6.85974050650459E-02 5.98121133591899E-01 - 0.07960375197843 -2.41655281894277E-01 8.91752911907287E-01 -3.58076110120508E-01 7.63463306377272E-01 -1.22557242904662E-02 - -############################################################################################################################# -# Sulfur -############################################################################################################################# - -S TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.88982592125518 3.26660680903398E-01 -1.40113335745630E-01 1.93795547447914E-01 2.05757289488259E-01 1.31587103765163E-01 -9.69040236129065E-01 8.63181897573166E-02 -8.64361605545401E-02 -1.04408317769072E-01 - 1.15800216982202 -7.89841314278472E-02 -1.32842309185549E-01 -9.64892424437983E-01 -3.49827240399351E-01 -1.70936424818098E-01 -1.31538381888276E-01 3.62126019596262E-01 9.26019712676593E-01 5.14360683415711E-01 - 0.37325162853195 -7.39935765807641E-01 5.77184184804776E-01 5.61299447894682E-02 -8.28100896626626E-01 -3.25058953530420E-01 -2.04724337489893E-01 9.02338526329730E-01 -3.67114746487850E-01 8.44332730372367E-01 - 0.12418523801761 -5.82708648479647E-01 -7.93460516250008E-01 1.68152681660109E-01 -3.86695933135065E-01 9.20761776749454E-01 4.17925889658122E-02 2.17253538404969E-01 1.55898939737292E-02 1.07862092315605E-01 - -S TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.88982592125518 3.26660680903398E-01 -1.40113335745630E-01 1.93795547447914E-01 2.05757289488259E-01 1.31587103765163E-01 -9.69040236129065E-01 8.63181897573166E-02 - 1.15800216982202 -7.89841314278472E-02 -1.32842309185549E-01 -9.64892424437983E-01 -3.49827240399351E-01 -1.70936424818098E-01 -1.31538381888276E-01 3.62126019596262E-01 - 0.37325162853195 -7.39935765807641E-01 5.77184184804776E-01 5.61299447894682E-02 -8.28100896626626E-01 -3.25058953530420E-01 -2.04724337489893E-01 9.02338526329730E-01 - 0.12418523801761 -5.82708648479647E-01 -7.93460516250008E-01 1.68152681660109E-01 -3.86695933135065E-01 9.20761776749454E-01 4.17925889658122E-02 2.17253538404969E-01 - -S DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.88982592125518 3.26660680903398E-01 -1.40113335745630E-01 2.05757289488259E-01 1.31587103765163E-01 8.63181897573166E-02 - 1.15800216982202 -7.89841314278472E-02 -1.32842309185549E-01 -3.49827240399351E-01 -1.70936424818098E-01 3.62126019596262E-01 - 0.37325162853195 -7.39935765807641E-01 5.77184184804776E-01 -8.28100896626626E-01 -3.25058953530420E-01 9.02338526329730E-01 - 0.12418523801761 -5.82708648479647E-01 -7.93460516250008E-01 -3.86695933135065E-01 9.20761776749454E-01 2.17253538404969E-01 - -############################################################################################################################# -# Chlor -############################################################################################################################# - -Cl TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.99031135450461 4.85018816633289E-01 1.94158525239581E-01 -1.02487019822790E-01 3.26464872695311E-01 1.51626624474172E-01 -3.04303079631876E-01 1.14349988907458E-01 -6.94120784194127E-02 -3.74274318976047E-02 - 1.46501921747017 -3.69443122264159E-01 8.84925501203065E-02 -9.21581198729358E-01 -4.91090003440862E-01 -1.60659090706497E-01 -8.51979523656754E-01 2.49763916797096E-01 9.08906621638742E-01 2.75533996785233E-01 - 0.40655378963524 -5.57894471564660E-01 -6.37209072162332E-01 2.04948617227288E-01 -6.93734950650820E-01 -3.56105172703454E-01 4.21045721459141E-01 9.48735957067629E-01 -2.80461592308605E-01 9.57496717801440E-01 - 0.13370286337397 -5.63047320854067E-01 7.40564739914084E-01 3.13337787719621E-01 -4.13501044329990E-01 9.07957669331436E-01 6.51999036588087E-02 1.56339853108561E-01 3.00685902147853E-01 -7.66827187609711E-02 - -Cl TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.99031135450461 4.85018816633289E-01 1.94158525239581E-01 -1.02487019822790E-01 3.26464872695311E-01 1.51626624474172E-01 -3.04303079631876E-01 1.14349988907458E-01 - 1.46501921747017 -3.69443122264159E-01 8.84925501203065E-02 -9.21581198729358E-01 -4.91090003440862E-01 -1.60659090706497E-01 -8.51979523656754E-01 2.49763916797096E-01 - 0.40655378963524 -5.57894471564660E-01 -6.37209072162332E-01 2.04948617227288E-01 -6.93734950650820E-01 -3.56105172703454E-01 4.21045721459141E-01 9.48735957067629E-01 - 0.13370286337397 -5.63047320854067E-01 7.40564739914084E-01 3.13337787719621E-01 -4.13501044329990E-01 9.07957669331436E-01 6.51999036588087E-02 1.56339853108561E-01 - -Cl DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.99031135450461 4.85018816633289E-01 1.94158525239581E-01 3.26464872695311E-01 1.51626624474172E-01 1.14349988907458E-01 - 1.46501921747017 -3.69443122264159E-01 8.84925501203065E-02 -4.91090003440862E-01 -1.60659090706497E-01 2.49763916797096E-01 - 0.40655378963524 -5.57894471564660E-01 -6.37209072162332E-01 -6.93734950650820E-01 -3.56105172703454E-01 9.48735957067629E-01 - 0.13370286337397 -5.63047320854067E-01 7.40564739914084E-01 -4.13501044329990E-01 9.07957669331436E-01 1.56339853108561E-01 - -############################################################################################################################# -# Argon -############################################################################################################################# - -Ar TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 24.59133605025138 1.84785732654439E-03 -5.65242611135002E-03 -8.44094179126325E-02 4.06498450760120E-03 -4.62325427296476E-04 -9.71711119841010E-01 2.01176349761505E-02 -7.07473782503280E-01 -1.99884579720215E-02 - 2.28271447849430 3.09112193410408E-01 4.66228289926727E-01 -9.49266374497768E-03 2.57077898680501E-01 -2.26699508707886E-01 -6.18538693829468E-02 -3.12711399710358E-01 -4.02762883803310E-01 5.14811485584709E-02 - 1.64523798392110 -2.37439978096589E-01 -3.03756824230101E-01 -8.85065316269465E-01 -4.24830720838024E-01 3.50051196518728E-01 -1.98777231694749E-01 7.22339845443581E-01 -2.35838460323718E-01 2.78768060279529E-01 - 0.45626779536827 -3.74373332939365E-01 -6.32711184705825E-01 4.55590291157492E-01 -4.92428319795070E-01 5.86952197556956E-01 1.10629216515732E-01 6.01126011462974E-01 2.08507760397824E-01 9.30614578905452E-01 - 0.14689653825012 -8.41375719695827E-01 5.38523518736973E-01 4.33798575670630E-02 -7.14792024582689E-01 -6.93944087521228E-01 1.41558126780217E-02 -1.36673067139487E-01 4.88024221721592E-01 -2.30640471269938E-01 - -Ar TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 24.59133605025138 1.84785732654439E-03 -5.65242611135002E-03 -8.44094179126325E-02 4.06498450760120E-03 -4.62325427296476E-04 -9.71711119841010E-01 2.01176349761505E-02 - 2.28271447849430 3.09112193410408E-01 4.66228289926727E-01 -9.49266374497768E-03 2.57077898680501E-01 -2.26699508707886E-01 -6.18538693829468E-02 -3.12711399710358E-01 - 1.64523798392110 -2.37439978096589E-01 -3.03756824230101E-01 -8.85065316269465E-01 -4.24830720838024E-01 3.50051196518728E-01 -1.98777231694749E-01 7.22339845443581E-01 - 0.45626779536827 -3.74373332939365E-01 -6.32711184705825E-01 4.55590291157492E-01 -4.92428319795070E-01 5.86952197556956E-01 1.10629216515732E-01 6.01126011462974E-01 - 0.14689653825012 -8.41375719695827E-01 5.38523518736973E-01 4.33798575670630E-02 -7.14792024582689E-01 -6.93944087521228E-01 1.41558126780217E-02 -1.36673067139487E-01 - -Ar DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 24.59133605025138 1.84785732654439E-03 -5.65242611135002E-03 4.06498450760120E-03 -4.62325427296476E-04 2.01176349761505E-02 - 2.28271447849430 3.09112193410408E-01 4.66228289926727E-01 2.57077898680501E-01 -2.26699508707886E-01 -3.12711399710358E-01 - 1.64523798392110 -2.37439978096589E-01 -3.03756824230101E-01 -4.24830720838024E-01 3.50051196518728E-01 7.22339845443581E-01 - 0.45626779536827 -3.74373332939365E-01 -6.32711184705825E-01 -4.92428319795070E-01 5.86952197556956E-01 6.01126011462974E-01 - 0.14689653825012 -8.41375719695827E-01 5.38523518736973E-01 -7.14792024582689E-01 -6.93944087521228E-01 -1.36673067139487E-01 - -############################################################################################################################# -# Potassium -############################################################################################################################# - -K TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 4 3 2 - 2.89323842622084 -6.74529457445985E-02 2.34020109950133E-01 4.03097692934648E-01 -1.74393305506665E-01 5.80413469786502E-01 -1.68717032335087E-01 1.05483419260802E-01 -2.28538086037732E-01 -1.97693552063800E-01 - 2.73325630981316 -3.84692229708750E-01 -1.34150406936207E-01 -3.84217098503436E-01 -5.42212004895815E-01 -6.10957294556207E-01 1.54844125248861E-01 7.27948380207240E-04 3.60921413158146E-01 3.10840833750063E-01 - 0.88571300706887 6.50878052440854E-01 -1.99248763028580E-01 -6.81221871310689E-02 -6.76614445114837E-01 -3.23708268750550E-01 1.55183569554020E-01 2.96689670746637E-01 3.08554863905753E-01 1.95811027523642E-01 - 0.34850224860432 5.13684796387750E-01 -3.19302676628855E-01 -3.44250247051729E-01 4.64064945196602E-01 -3.35578668804748E-01 1.88509255647008E-02 7.49489568613811E-02 3.60569952628435E-01 5.71403786412231E-01 - 0.12864140143795 2.82293676045817E-01 2.43896953496132E-02 6.80126179044559E-01 -4.51807558054413E-02 8.12916103047726E-03 2.86186640185663E-01 -9.11962662064133E-01 5.91035443358690E-01 -1.39236897605497E-01 - 0.03206198236607 2.83298358250632E-01 8.85996123212602E-01 -3.22752206455535E-01 -1.97087632230934E-02 2.69045012675664E-01 9.17179245949790E-01 2.52100603907941E-01 4.92916206539777E-01 -6.92866564545483E-01 - -K TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 4 3 1 - 2.89323842622084 -6.74529457445985E-02 2.34020109950133E-01 4.03097692934648E-01 -1.74393305506665E-01 5.80413469786502E-01 -1.68717032335087E-01 1.05483419260802E-01 -2.28538086037732E-01 - 2.73325630981316 -3.84692229708750E-01 -1.34150406936207E-01 -3.84217098503436E-01 -5.42212004895815E-01 -6.10957294556207E-01 1.54844125248861E-01 7.27948380207240E-04 3.60921413158146E-01 - 0.88571300706887 6.50878052440854E-01 -1.99248763028580E-01 -6.81221871310689E-02 -6.76614445114837E-01 -3.23708268750550E-01 1.55183569554020E-01 2.96689670746637E-01 3.08554863905753E-01 - 0.34850224860432 5.13684796387750E-01 -3.19302676628855E-01 -3.44250247051729E-01 4.64064945196602E-01 -3.35578668804748E-01 1.88509255647008E-02 7.49489568613811E-02 3.60569952628435E-01 - 0.12864140143795 2.82293676045817E-01 2.43896953496132E-02 6.80126179044559E-01 -4.51807558054413E-02 8.12916103047726E-03 2.86186640185663E-01 -9.11962662064133E-01 5.91035443358690E-01 - 0.03206198236607 2.83298358250632E-01 8.85996123212602E-01 -3.22752206455535E-01 -1.97087632230934E-02 2.69045012675664E-01 9.17179245949790E-01 2.52100603907941E-01 4.92916206539777E-01 - -K DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 3 2 1 - 2.89323842622084 -6.74529457445985E-02 2.34020109950133E-01 4.03097692934648E-01 5.80413469786502E-01 -1.68717032335087E-01 -2.28538086037732E-01 - 2.73325630981316 -3.84692229708750E-01 -1.34150406936207E-01 -3.84217098503436E-01 -6.10957294556207E-01 1.54844125248861E-01 3.60921413158146E-01 - 0.88571300706887 6.50878052440854E-01 -1.99248763028580E-01 -6.81221871310689E-02 -3.23708268750550E-01 1.55183569554020E-01 3.08554863905753E-01 - 0.34850224860432 5.13684796387750E-01 -3.19302676628855E-01 -3.44250247051729E-01 -3.35578668804748E-01 1.88509255647008E-02 3.60569952628435E-01 - 0.12864140143795 2.82293676045817E-01 2.43896953496132E-02 6.80126179044559E-01 8.12916103047726E-03 2.86186640185663E-01 5.91035443358690E-01 - 0.03206198236607 2.83298358250632E-01 8.85996123212602E-01 -3.22752206455535E-01 2.69045012675664E-01 9.17179245949790E-01 4.92916206539777E-01 - -############################################################################################################################# -# Calcium -############################################################################################################################# - -Ca TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 4.90934186905579 -1.78762685816523E-01 1.91016535721163E-01 2.93668470455499E-01 5.54412541011705E-01 -1.35435977351307E-01 7.57408206144971E-02 -4.13039327917840E-02 -2.38146599906699E-01 3.17389731295035E-01 - 4.04682028201733 2.69813927944579E-01 -4.05067607729010E-01 -5.18162615495568E-01 6.78465476994821E-01 8.38878701273654E-02 -8.35537632626196E-02 1.03749039084222E-01 3.76575713557954E-01 -3.64995306583436E-01 - 1.27928275443354 -1.14900713298343E-01 2.20111217000299E-01 2.17731253389031E-01 1.22004219658409E-01 5.95208948989584E-01 -2.30815341691021E-01 1.92011663510275E-01 3.52601748414984E-01 -1.56040979917028E-02 - 0.51670653009855 4.59325570441337E-01 6.48830013298755E-01 1.80683987764627E-01 3.24851697706035E-01 6.35936808454367E-01 -3.54766615641255E-01 3.96294764201981E-02 4.21731424778355E-01 -2.57059330690626E-01 - 0.19163784258782 -7.41133469029174E-01 -9.25090763470517E-02 1.64205050094657E-01 3.27582194737209E-01 2.98397468583820E-01 2.40200589620237E-01 -9.14916566296792E-01 6.28485328694399E-01 9.30419444288569E-02 - 0.05051789553235 3.48974746871223E-01 -5.66961773875966E-01 7.33654845788975E-01 6.77316873356702E-02 3.56215601458930E-01 8.66285576441103E-01 3.34692133781776E-01 3.22951595283574E-01 8.31301626275432E-01 - -Ca TZVP-MOLOPT-SCAN-GTH-q10 TZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 4.90934186905579 -1.78762685816523E-01 1.91016535721163E-01 2.93668470455499E-01 5.54412541011705E-01 -1.35435977351307E-01 7.57408206144971E-02 -2.38146599906699E-01 - 4.04682028201733 2.69813927944579E-01 -4.05067607729010E-01 -5.18162615495568E-01 6.78465476994821E-01 8.38878701273654E-02 -8.35537632626196E-02 3.76575713557954E-01 - 1.27928275443354 -1.14900713298343E-01 2.20111217000299E-01 2.17731253389031E-01 1.22004219658409E-01 5.95208948989584E-01 -2.30815341691021E-01 3.52601748414984E-01 - 0.51670653009855 4.59325570441337E-01 6.48830013298755E-01 1.80683987764627E-01 3.24851697706035E-01 6.35936808454367E-01 -3.54766615641255E-01 4.21731424778355E-01 - 0.19163784258782 -7.41133469029174E-01 -9.25090763470517E-02 1.64205050094657E-01 3.27582194737209E-01 2.98397468583820E-01 2.40200589620237E-01 6.28485328694399E-01 - 0.05051789553235 3.48974746871223E-01 -5.66961773875966E-01 7.33654845788975E-01 6.77316873356702E-02 3.56215601458930E-01 8.66285576441103E-01 3.22951595283574E-01 - -Ca DZVP-MOLOPT-SCAN-GTH-q10 DZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 4.90934186905579 -1.78762685816523E-01 1.91016535721163E-01 2.93668470455499E-01 -1.35435977351307E-01 7.57408206144971E-02 -2.38146599906699E-01 - 4.04682028201733 2.69813927944579E-01 -4.05067607729010E-01 -5.18162615495568E-01 8.38878701273654E-02 -8.35537632626196E-02 3.76575713557954E-01 - 1.27928275443354 -1.14900713298343E-01 2.20111217000299E-01 2.17731253389031E-01 5.95208948989584E-01 -2.30815341691021E-01 3.52601748414984E-01 - 0.51670653009855 4.59325570441337E-01 6.48830013298755E-01 1.80683987764627E-01 6.35936808454367E-01 -3.54766615641255E-01 4.21731424778355E-01 - 0.19163784258782 -7.41133469029174E-01 -9.25090763470517E-02 1.64205050094657E-01 2.98397468583820E-01 2.40200589620237E-01 6.28485328694399E-01 - 0.05051789553235 3.48974746871223E-01 -5.66961773875966E-01 7.33654845788975E-01 3.56215601458930E-01 8.66285576441103E-01 3.22951595283574E-01 - -############################################################################################################################# -# Scandium -############################################################################################################################# - -Sc TZV2P-MOLOPT-SCAN-GTH-q11 TZV2P-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 6 4 3 3 2 - 7.74111055034005 5.11797207825017E-03 -2.09673631207013E-03 -4.27709777785516E-03 7.40010619203484E-02 -1.23551687719907E-01 3.75756953809262E-02 6.44607436470571E-03 7.85054307834796E-02 -1.62186900165470E-02 -5.11330732749020E-02 1.54636664657410E-02 7.12318060077024E-03 - 3.45355795924811 4.50808339430573E-01 2.45002388262899E-02 -2.18727523618310E-01 8.59597236872773E-01 6.67327415659694E-02 -4.65514802106956E-02 -2.58752709188538E-02 2.82868792344244E-01 -8.15045784840639E-02 -5.32647175652947E-01 -4.83393102024145E-02 -1.92565640054265E-02 - 1.41775878426822 -4.65755424917820E-01 6.09957683236823E-02 3.07922376170088E-01 3.79051706443854E-01 6.69919738833877E-01 -1.58394150628206E-01 3.61938861619967E-01 4.89807596026181E-01 -7.81903943181449E-02 -5.40962534017098E-01 -1.74705788259271E-02 -1.68478448265935E-01 - 0.55196817678589 -3.12489386345202E-01 4.58979341205675E-01 5.39491614211971E-01 2.39192411600291E-01 6.08238921941579E-01 -3.97822111516088E-01 -2.50659587056995E-01 7.27813214678689E-01 -3.67277310774191E-01 5.64037153942014E-01 -8.03854189170103E-01 -5.78864455495114E-01 - 0.18842857321588 -4.66749294334802E-01 -7.88848289951266E-01 -5.29414842525769E-02 2.25953228292766E-01 3.49330221079016E-01 6.84951154712293E-01 -6.19760091919666E-01 3.79695835358809E-01 8.64298447474353E-01 1.94725126355416E-02 -4.12975816761461E-01 6.18398297327322E-01 - 0.05330923733076 -5.14113811602878E-01 4.03399551348616E-01 -7.50646244605448E-01 6.05670363669207E-02 1.98753806659479E-01 5.86439939892211E-01 6.49119695287046E-01 5.44607018968868E-03 3.24153961414258E-01 3.20179390499848E-01 -4.24721535017898E-01 5.03679407498213E-01 - -Sc TZVP-MOLOPT-SCAN-GTH-q11 TZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 6 4 3 3 1 - 7.74111055034005 5.11797207825017E-03 -2.09673631207013E-03 -4.27709777785516E-03 7.40010619203484E-02 -1.23551687719907E-01 3.75756953809262E-02 6.44607436470571E-03 7.85054307834796E-02 -1.62186900165470E-02 -5.11330732749020E-02 1.54636664657410E-02 - 3.45355795924811 4.50808339430573E-01 2.45002388262899E-02 -2.18727523618310E-01 8.59597236872773E-01 6.67327415659694E-02 -4.65514802106956E-02 -2.58752709188538E-02 2.82868792344244E-01 -8.15045784840639E-02 -5.32647175652947E-01 -4.83393102024145E-02 - 1.41775878426822 -4.65755424917820E-01 6.09957683236823E-02 3.07922376170088E-01 3.79051706443854E-01 6.69919738833877E-01 -1.58394150628206E-01 3.61938861619967E-01 4.89807596026181E-01 -7.81903943181449E-02 -5.40962534017098E-01 -1.74705788259271E-02 - 0.55196817678589 -3.12489386345202E-01 4.58979341205675E-01 5.39491614211971E-01 2.39192411600291E-01 6.08238921941579E-01 -3.97822111516088E-01 -2.50659587056995E-01 7.27813214678689E-01 -3.67277310774191E-01 5.64037153942014E-01 -8.03854189170103E-01 - 0.18842857321588 -4.66749294334802E-01 -7.88848289951266E-01 -5.29414842525769E-02 2.25953228292766E-01 3.49330221079016E-01 6.84951154712293E-01 -6.19760091919666E-01 3.79695835358809E-01 8.64298447474353E-01 1.94725126355416E-02 -4.12975816761461E-01 - 0.05330923733076 -5.14113811602878E-01 4.03399551348616E-01 -7.50646244605448E-01 6.05670363669207E-02 1.98753806659479E-01 5.86439939892211E-01 6.49119695287046E-01 5.44607018968868E-03 3.24153961414258E-01 3.20179390499848E-01 -4.24721535017898E-01 - -Sc DZVP-MOLOPT-SCAN-GTH-q11 DZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 6 3 2 2 1 - 7.74111055034005 5.11797207825017E-03 -2.09673631207013E-03 -4.27709777785516E-03 -1.23551687719907E-01 3.75756953809262E-02 7.85054307834796E-02 -1.62186900165470E-02 1.54636664657410E-02 - 3.45355795924811 4.50808339430573E-01 2.45002388262899E-02 -2.18727523618310E-01 6.67327415659694E-02 -4.65514802106956E-02 2.82868792344244E-01 -8.15045784840639E-02 -4.83393102024145E-02 - 1.41775878426822 -4.65755424917820E-01 6.09957683236823E-02 3.07922376170088E-01 6.69919738833877E-01 -1.58394150628206E-01 4.89807596026181E-01 -7.81903943181449E-02 -1.74705788259271E-02 - 0.55196817678589 -3.12489386345202E-01 4.58979341205675E-01 5.39491614211971E-01 6.08238921941579E-01 -3.97822111516088E-01 7.27813214678689E-01 -3.67277310774191E-01 -8.03854189170103E-01 - 0.18842857321588 -4.66749294334802E-01 -7.88848289951266E-01 -5.29414842525769E-02 3.49330221079016E-01 6.84951154712293E-01 3.79695835358809E-01 8.64298447474353E-01 -4.12975816761461E-01 - 0.05330923733076 -5.14113811602878E-01 4.03399551348616E-01 -7.50646244605448E-01 1.98753806659479E-01 5.86439939892211E-01 5.44607018968868E-03 3.24153961414258E-01 -4.24721535017898E-01 - -############################################################################################################################# -# Titanium -############################################################################################################################# - -Ti TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 4 3 3 2 - 7.30839183404830 1.20752236227308E-02 -2.36556654143540E-02 3.49519301483436E-03 6.22599630582433E-02 -1.64593526561838E-01 3.15706804568044E-02 2.09746365053071E-02 1.00600318255584E-01 -4.19089758690335E-02 2.16530092051314E-02 8.85723367205818E-03 9.09907088439040E-03 - 3.76305520240655 1.95612366964202E-01 -4.30543027723794E-01 1.33514082887031E-01 5.44932017510103E-01 1.24198436083993E-01 -3.57426440307381E-02 -1.55609349593537E-02 2.77804056667896E-01 -1.14333422694434E-01 9.78290548317067E-02 -2.99085285434037E-02 -2.39003688392109E-02 - 1.52704380664546 -3.42085124987894E-01 5.20942055304134E-01 -6.95400322229615E-02 -3.24783574186531E-01 6.85593572924906E-01 -2.19605929944421E-01 1.95172311635818E-01 5.10154764509480E-01 -1.78583620265932E-01 1.31333091958582E-01 -3.90109440847529E-02 -9.49439583769583E-02 - 0.59627911888413 -6.14253459235458E-01 3.06074158989301E-01 2.81588677403177E-01 6.39609580017784E-01 6.03461378591467E-01 -2.70507083397622E-01 -1.17984063818016E-01 6.28268062604809E-01 -3.98142447639570E-01 1.90785882248742E-01 -6.00750197028344E-01 -1.60753026025410E-01 - 0.20572025744079 2.89972823723207E-01 3.87801307714148E-01 -7.66195449525644E-01 4.21254337122013E-01 3.00855438873210E-01 7.03435135303617E-01 -6.34342997241366E-01 5.02844830123618E-01 6.68263930889567E-01 -5.41335842848958E-01 -7.87111409714250E-01 -3.44592616940437E-02 - 0.05589223691878 6.19012283760511E-01 5.46462478786903E-01 5.57654289949947E-01 8.44558573240783E-02 1.81012545701073E-01 6.17660035390446E-01 7.38183184062885E-01 6.98062793934948E-02 5.90072289494172E-01 8.02040207571462E-01 -1.30613954238106E-01 9.81479825545732E-01 - -Ti TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 4 3 3 1 - 7.30839183404830 1.20752236227308E-02 -2.36556654143540E-02 3.49519301483436E-03 6.22599630582433E-02 -1.64593526561838E-01 3.15706804568044E-02 2.09746365053071E-02 1.00600318255584E-01 -4.19089758690335E-02 2.16530092051314E-02 8.85723367205818E-03 - 3.76305520240655 1.95612366964202E-01 -4.30543027723794E-01 1.33514082887031E-01 5.44932017510103E-01 1.24198436083993E-01 -3.57426440307381E-02 -1.55609349593537E-02 2.77804056667896E-01 -1.14333422694434E-01 9.78290548317067E-02 -2.99085285434037E-02 - 1.52704380664546 -3.42085124987894E-01 5.20942055304134E-01 -6.95400322229615E-02 -3.24783574186531E-01 6.85593572924906E-01 -2.19605929944421E-01 1.95172311635818E-01 5.10154764509480E-01 -1.78583620265932E-01 1.31333091958582E-01 -3.90109440847529E-02 - 0.59627911888413 -6.14253459235458E-01 3.06074158989301E-01 2.81588677403177E-01 6.39609580017784E-01 6.03461378591467E-01 -2.70507083397622E-01 -1.17984063818016E-01 6.28268062604809E-01 -3.98142447639570E-01 1.90785882248742E-01 -6.00750197028344E-01 - 0.20572025744079 2.89972823723207E-01 3.87801307714148E-01 -7.66195449525644E-01 4.21254337122013E-01 3.00855438873210E-01 7.03435135303617E-01 -6.34342997241366E-01 5.02844830123618E-01 6.68263930889567E-01 -5.41335842848958E-01 -7.87111409714250E-01 - 0.05589223691878 6.19012283760511E-01 5.46462478786903E-01 5.57654289949947E-01 8.44558573240783E-02 1.81012545701073E-01 6.17660035390446E-01 7.38183184062885E-01 6.98062793934948E-02 5.90072289494172E-01 8.02040207571462E-01 -1.30613954238106E-01 - -Ti DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 3 2 2 1 - 7.30839183404830 1.20752236227308E-02 -2.36556654143540E-02 3.49519301483436E-03 -1.64593526561838E-01 3.15706804568044E-02 1.00600318255584E-01 -4.19089758690335E-02 8.85723367205818E-03 - 3.76305520240655 1.95612366964202E-01 -4.30543027723794E-01 1.33514082887031E-01 1.24198436083993E-01 -3.57426440307381E-02 2.77804056667896E-01 -1.14333422694434E-01 -2.99085285434037E-02 - 1.52704380664546 -3.42085124987894E-01 5.20942055304134E-01 -6.95400322229615E-02 6.85593572924906E-01 -2.19605929944421E-01 5.10154764509480E-01 -1.78583620265932E-01 -3.90109440847529E-02 - 0.59627911888413 -6.14253459235458E-01 3.06074158989301E-01 2.81588677403177E-01 6.03461378591467E-01 -2.70507083397622E-01 6.28268062604809E-01 -3.98142447639570E-01 -6.00750197028344E-01 - 0.20572025744079 2.89972823723207E-01 3.87801307714148E-01 -7.66195449525644E-01 3.00855438873210E-01 7.03435135303617E-01 5.02844830123618E-01 6.68263930889567E-01 -7.87111409714250E-01 - 0.05589223691878 6.19012283760511E-01 5.46462478786903E-01 5.57654289949947E-01 1.81012545701073E-01 6.17660035390446E-01 6.98062793934948E-02 5.90072289494172E-01 -1.30613954238106E-01 - -############################################################################################################################# -# Vanadium -############################################################################################################################# - -V TZV2P-MOLOPT-SCAN-GTH-q13 TZV2P-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 7.22340004741833 9.08161356893552E-02 7.09209729576252E-02 1.24950289394135E-02 -4.72832336096743E-02 -1.84557748023086E-01 3.41039905146749E-02 2.93955555812018E-02 1.43934256646051E-01 -1.72762152912828E-02 6.61173779522921E-02 9.01841244025497E-03 -1.38805242061379E-03 - 3.66276533585298 3.53594511295345E-01 2.22861606752047E-01 -7.90004002001630E-02 1.67709046630978E-01 2.10724398950334E-01 -5.06574290582897E-02 4.52844876962611E-03 3.39103947004727E-01 -2.30741238636970E-02 2.35348584536258E-01 -3.38272656663103E-02 -3.11595850905234E-02 - 1.54670222880753 -5.16846492961328E-01 -3.57779567280759E-01 3.92145210799483E-01 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-1.34675087350097E-01 9.84189870328588E-01 - -V TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 7.22340004741833 9.08161356893552E-02 7.09209729576252E-02 1.24950289394135E-02 -4.72832336096743E-02 -1.84557748023086E-01 3.41039905146749E-02 2.93955555812018E-02 1.43934256646051E-01 -1.72762152912828E-02 6.61173779522921E-02 9.01841244025497E-03 - 3.66276533585298 3.53594511295345E-01 2.22861606752047E-01 -7.90004002001630E-02 1.67709046630978E-01 2.10724398950334E-01 -5.06574290582897E-02 4.52844876962611E-03 3.39103947004727E-01 -2.30741238636970E-02 2.35348584536258E-01 -3.38272656663103E-02 - 1.54670222880753 -5.16846492961328E-01 -3.57779567280759E-01 3.92145210799483E-01 -5.14629060028714E-01 7.05075179846561E-01 -2.88771063059639E-01 1.99328887426203E-01 5.59851943233030E-01 -5.68650411073124E-02 1.94703787923365E-01 -5.26365587093080E-02 - 0.60788264598763 -1.02072604537298E-01 -4.21190662398715E-01 4.47653700524873E-01 7.77794414843599E-01 5.37626495941789E-01 -2.21561289182611E-01 -1.88742490851121E-01 6.61845688758208E-01 -1.71525729093852E-01 1.13106064364848E-01 -6.55466342439127E-01 - 0.21712025975429 -5.58847114839365E-01 -1.74648374217973E-01 -7.50994910327521E-01 2.48052103184570E-01 2.93331087157968E-01 6.71887109418864E-01 -6.52332113019942E-01 3.27870946419710E-01 6.40654188855223E-01 -6.90267198843525E-01 -7.40425736855869E-01 - 0.06433667213888 -5.26178809372369E-01 7.80636325287379E-01 2.74659341249472E-01 1.95706168567365E-01 2.22074942900104E-01 6.42152881473009E-01 7.05848762534509E-01 -7.29257931995376E-02 7.45705450465580E-01 6.42703806945622E-01 -1.34675087350097E-01 - -V DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 7.22340004741833 9.08161356893552E-02 7.09209729576252E-02 1.24950289394135E-02 -1.84557748023086E-01 3.41039905146749E-02 1.43934256646051E-01 -1.72762152912828E-02 9.01841244025497E-03 - 3.66276533585298 3.53594511295345E-01 2.22861606752047E-01 -7.90004002001630E-02 2.10724398950334E-01 -5.06574290582897E-02 3.39103947004727E-01 -2.30741238636970E-02 -3.38272656663103E-02 - 1.54670222880753 -5.16846492961328E-01 -3.57779567280759E-01 3.92145210799483E-01 7.05075179846561E-01 -2.88771063059639E-01 5.59851943233030E-01 -5.68650411073124E-02 -5.26365587093080E-02 - 0.60788264598763 -1.02072604537298E-01 -4.21190662398715E-01 4.47653700524873E-01 5.37626495941789E-01 -2.21561289182611E-01 6.61845688758208E-01 -1.71525729093852E-01 -6.55466342439127E-01 - 0.21712025975429 -5.58847114839365E-01 -1.74648374217973E-01 -7.50994910327521E-01 2.93331087157968E-01 6.71887109418864E-01 3.27870946419710E-01 6.40654188855223E-01 -7.40425736855869E-01 - 0.06433667213888 -5.26178809372369E-01 7.80636325287379E-01 2.74659341249472E-01 2.22074942900104E-01 6.42152881473009E-01 -7.29257931995376E-02 7.45705450465580E-01 -1.34675087350097E-01 - -############################################################################################################################# -# Chromium -############################################################################################################################# - -Cr TZV2P-MOLOPT-SCAN-GTH-q14 TZV2P-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 7.26091619694821 1.46523893943168E-01 2.98926173525624E-02 2.64844375771290E-02 5.19680660417723E-01 -1.55053392984444E-01 -1.70481945198125E-03 2.04717467548824E-03 2.70629420000826E-01 -4.85706519221721E-02 5.93292650192137E-02 1.32099985388150E-03 -5.87868532587180E-02 - 3.45180605461032 3.48478696312358E-01 1.09180897086987E-01 1.14222148579415E-01 5.56552665168313E-01 1.88126742229102E-01 -3.03077394704748E-02 5.47913983630875E-03 3.31946784080244E-01 -6.72482032251489E-02 9.43884493845055E-02 -3.71451720127652E-02 -1.42163264243737E-01 - 1.60747166283345 -6.76648521885136E-01 -4.26715855214902E-01 -1.55661387933353E-01 1.44287402885720E-02 7.64453367999000E-01 -2.61992989867761E-01 -6.24191574807189E-02 6.53907770421838E-01 -1.18294123165998E-01 1.45811355937960E-01 -6.55671080794637E-02 -5.86893153225434E-01 - 0.61228707445782 -2.63259198763073E-01 -4.41857437634361E-01 2.89702847508553E-01 5.48726396860439E-01 5.31413105720689E-01 -1.03020893401422E-01 1.00391271418954E-01 6.19581785194857E-01 8.05349887987248E-02 -1.84890141623599E-01 -6.47372874645693E-01 -2.28061623400605E-02 - 0.21355916598437 -2.76129283857334E-01 4.22056024978376E-01 -7.53264369093802E-01 3.42152228987068E-01 2.58858636473382E-01 9.08819729345934E-01 -3.22978637177185E-01 6.86441382661808E-02 9.68964265151364E-01 -1.38456739679594E-01 -7.58173426619825E-01 9.79137747269331E-02 - 0.08846094915736 -5.03673840311259E-01 6.57061837754985E-01 5.57392552915753E-01 4.24752530689680E-02 8.22808588232762E-02 3.06384730124288E-01 9.38976053705287E-01 -1.95466387696013E-02 1.83704762589590E-01 9.55486930408943E-01 2.00215342606073E-02 7.88532123986495E-01 - -Cr TZVP-MOLOPT-SCAN-GTH-q14 TZVP-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 7.26091619694821 1.46523893943168E-01 2.98926173525624E-02 2.64844375771290E-02 5.19680660417723E-01 -1.55053392984444E-01 -1.70481945198125E-03 2.04717467548824E-03 2.70629420000826E-01 -4.85706519221721E-02 5.93292650192137E-02 1.32099985388150E-03 - 3.45180605461032 3.48478696312358E-01 1.09180897086987E-01 1.14222148579415E-01 5.56552665168313E-01 1.88126742229102E-01 -3.03077394704748E-02 5.47913983630875E-03 3.31946784080244E-01 -6.72482032251489E-02 9.43884493845055E-02 -3.71451720127652E-02 - 1.60747166283345 -6.76648521885136E-01 -4.26715855214902E-01 -1.55661387933353E-01 1.44287402885720E-02 7.64453367999000E-01 -2.61992989867761E-01 -6.24191574807189E-02 6.53907770421838E-01 -1.18294123165998E-01 1.45811355937960E-01 -6.55671080794637E-02 - 0.61228707445782 -2.63259198763073E-01 -4.41857437634361E-01 2.89702847508553E-01 5.48726396860439E-01 5.31413105720689E-01 -1.03020893401422E-01 1.00391271418954E-01 6.19581785194857E-01 8.05349887987248E-02 -1.84890141623599E-01 -6.47372874645693E-01 - 0.21355916598437 -2.76129283857334E-01 4.22056024978376E-01 -7.53264369093802E-01 3.42152228987068E-01 2.58858636473382E-01 9.08819729345934E-01 -3.22978637177185E-01 6.86441382661808E-02 9.68964265151364E-01 -1.38456739679594E-01 -7.58173426619825E-01 - 0.08846094915736 -5.03673840311259E-01 6.57061837754985E-01 5.57392552915753E-01 4.24752530689680E-02 8.22808588232762E-02 3.06384730124288E-01 9.38976053705287E-01 -1.95466387696013E-02 1.83704762589590E-01 9.55486930408943E-01 2.00215342606073E-02 - -Cr DZVP-MOLOPT-SCAN-GTH-q14 DZVP-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 7.26091619694821 1.46523893943168E-01 2.98926173525624E-02 2.64844375771290E-02 -1.55053392984444E-01 -1.70481945198125E-03 2.70629420000826E-01 -4.85706519221721E-02 1.32099985388150E-03 - 3.45180605461032 3.48478696312358E-01 1.09180897086987E-01 1.14222148579415E-01 1.88126742229102E-01 -3.03077394704748E-02 3.31946784080244E-01 -6.72482032251489E-02 -3.71451720127652E-02 - 1.60747166283345 -6.76648521885136E-01 -4.26715855214902E-01 -1.55661387933353E-01 7.64453367999000E-01 -2.61992989867761E-01 6.53907770421838E-01 -1.18294123165998E-01 -6.55671080794637E-02 - 0.61228707445782 -2.63259198763073E-01 -4.41857437634361E-01 2.89702847508553E-01 5.31413105720689E-01 -1.03020893401422E-01 6.19581785194857E-01 8.05349887987248E-02 -6.47372874645693E-01 - 0.21355916598437 -2.76129283857334E-01 4.22056024978376E-01 -7.53264369093802E-01 2.58858636473382E-01 9.08819729345934E-01 6.86441382661808E-02 9.68964265151364E-01 -7.58173426619825E-01 - 0.08846094915736 -5.03673840311259E-01 6.57061837754985E-01 5.57392552915753E-01 8.22808588232762E-02 3.06384730124288E-01 -1.95466387696013E-02 1.83704762589590E-01 2.00215342606073E-02 - -############################################################################################################################# -# Mangan -############################################################################################################################# - -Mn TZV2P-MOLOPT-SCAN-GTH-q15 TZV2P-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 2 - 7.74934170008713 1.82580431643633E-01 6.39847387201242E-02 8.72324711658280E-02 2.79300551029129E-01 -1.42880444129994E-01 2.63138338228103E-02 3.61554254352549E-02 2.45031865962487E-01 -7.69656910709146E-02 1.23069323064358E-01 -3.46183157425137E-03 -1.48835384376329E-01 - 3.81178048524725 2.41998043497664E-01 1.12356436722183E-01 8.45403828599263E-02 2.53844087317304E-01 2.83681100425740E-01 -9.38905012526786E-02 -2.16355404451797E-02 3.78385111949361E-01 -1.00042677438891E-01 1.97385719046790E-01 -4.16562295204026E-02 -2.64034991796123E-01 - 1.68389571962191 -6.71861096715988E-01 -5.02988933268315E-01 -8.31177130421650E-02 -2.92820423661320E-01 7.20740227966226E-01 -3.63965600157810E-01 2.06210521892152E-01 6.08528716251917E-01 -2.04388384426719E-01 3.90636496216730E-01 -1.14669107628520E-01 -7.70069481533713E-01 - 0.64810838266292 -1.83671321448065E-01 -4.62944430457746E-01 7.80882287263924E-02 8.27935207146293E-01 4.93161181355529E-01 -9.56768640256380E-02 -2.80635149139722E-01 5.93921891375728E-01 6.44222304702378E-03 -3.35540183755618E-01 -7.49483707429778E-01 -2.42924861320107E-01 - 0.22096342602195 -3.75332171470982E-01 4.98092209481753E-01 -7.30171248833730E-01 2.76028326127624E-01 2.88119536265906E-01 6.89371311675595E-01 -5.83705815473418E-01 2.70421600335237E-01 7.15241820761082E-01 -4.67963933261500E-01 -6.32386353051946E-01 4.82630167671402E-01 - 0.06411079341593 -5.31125791484576E-01 5.17562288530910E-01 6.62636432238529E-01 1.00708673700343E-01 2.31133982277788E-01 6.11256353876769E-01 7.32279552706509E-01 -2.46137813351114E-02 6.56262728636066E-01 6.79498704716979E-01 -1.53184342512372E-01 -1.52256947563164E-01 - -Mn TZVP-MOLOPT-SCAN-GTH-q15 TZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 1 - 7.74934170008713 1.82580431643633E-01 6.39847387201242E-02 8.72324711658280E-02 2.79300551029129E-01 -1.42880444129994E-01 2.63138338228103E-02 3.61554254352549E-02 2.45031865962487E-01 -7.69656910709146E-02 1.23069323064358E-01 -3.46183157425137E-03 - 3.81178048524725 2.41998043497664E-01 1.12356436722183E-01 8.45403828599263E-02 2.53844087317304E-01 2.83681100425740E-01 -9.38905012526786E-02 -2.16355404451797E-02 3.78385111949361E-01 -1.00042677438891E-01 1.97385719046790E-01 -4.16562295204026E-02 - 1.68389571962191 -6.71861096715988E-01 -5.02988933268315E-01 -8.31177130421650E-02 -2.92820423661320E-01 7.20740227966226E-01 -3.63965600157810E-01 2.06210521892152E-01 6.08528716251917E-01 -2.04388384426719E-01 3.90636496216730E-01 -1.14669107628520E-01 - 0.64810838266292 -1.83671321448065E-01 -4.62944430457746E-01 7.80882287263924E-02 8.27935207146293E-01 4.93161181355529E-01 -9.56768640256380E-02 -2.80635149139722E-01 5.93921891375728E-01 6.44222304702378E-03 -3.35540183755618E-01 -7.49483707429778E-01 - 0.22096342602195 -3.75332171470982E-01 4.98092209481753E-01 -7.30171248833730E-01 2.76028326127624E-01 2.88119536265906E-01 6.89371311675595E-01 -5.83705815473418E-01 2.70421600335237E-01 7.15241820761082E-01 -4.67963933261500E-01 -6.32386353051946E-01 - 0.06411079341593 -5.31125791484576E-01 5.17562288530910E-01 6.62636432238529E-01 1.00708673700343E-01 2.31133982277788E-01 6.11256353876769E-01 7.32279552706509E-01 -2.46137813351114E-02 6.56262728636066E-01 6.79498704716979E-01 -1.53184342512372E-01 - -Mn DZVP-MOLOPT-SCAN-GTH-q15 DZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 6 3 2 2 1 - 7.74934170008713 1.82580431643633E-01 6.39847387201242E-02 8.72324711658280E-02 -1.42880444129994E-01 2.63138338228103E-02 2.45031865962487E-01 -7.69656910709146E-02 -3.46183157425137E-03 - 3.81178048524725 2.41998043497664E-01 1.12356436722183E-01 8.45403828599263E-02 2.83681100425740E-01 -9.38905012526786E-02 3.78385111949361E-01 -1.00042677438891E-01 -4.16562295204026E-02 - 1.68389571962191 -6.71861096715988E-01 -5.02988933268315E-01 -8.31177130421650E-02 7.20740227966226E-01 -3.63965600157810E-01 6.08528716251917E-01 -2.04388384426719E-01 -1.14669107628520E-01 - 0.64810838266292 -1.83671321448065E-01 -4.62944430457746E-01 7.80882287263924E-02 4.93161181355529E-01 -9.56768640256380E-02 5.93921891375728E-01 6.44222304702378E-03 -7.49483707429778E-01 - 0.22096342602195 -3.75332171470982E-01 4.98092209481753E-01 -7.30171248833730E-01 2.88119536265906E-01 6.89371311675595E-01 2.70421600335237E-01 7.15241820761082E-01 -6.32386353051946E-01 - 0.06411079341593 -5.31125791484576E-01 5.17562288530910E-01 6.62636432238529E-01 2.31133982277788E-01 6.11256353876769E-01 -2.46137813351114E-02 6.56262728636066E-01 -1.53184342512372E-01 - -############################################################################################################################# -# Iron -############################################################################################################################# - -Fe TZV2P-MOLOPT-SCAN-GTH-q16 TZV2P-MOLOPT-MGGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 2 - 8.43851409868582 -1.85472649717034E-01 -4.37174048348293E-02 -3.56569478593974E-02 3.61669749345884E-01 -1.09971081801439E-01 -2.48683274710668E-02 9.58280395120469E-03 1.80015474862980E-01 -1.09164987915122E-01 9.57156505144655E-02 -4.06751781825850E-02 2.85965291392569E-02 - 4.90640849391387 -2.98226157859951E-01 -7.92729798704012E-02 -1.25589387238091E-01 3.66022989950071E-01 2.00933495321717E-01 6.94871562032685E-03 1.81443138469762E-02 3.21147616721148E-01 -9.70025484466744E-02 4.51251490983456E-02 6.76129847744914E-02 -5.47284092117524E-02 - 2.21620067061842 6.88125797650973E-01 9.43534866576573E-02 2.04466959142779E-01 -3.55981681181293E-01 7.61131061109302E-01 3.49980725512618E-02 5.34864959605593E-02 5.36611777308705E-01 -3.59103253490858E-01 3.16842381328947E-01 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-4.37174048348293E-02 -3.56569478593974E-02 3.61669749345884E-01 -1.09971081801439E-01 -2.48683274710668E-02 9.58280395120469E-03 1.80015474862980E-01 -1.09164987915122E-01 9.57156505144655E-02 -4.06751781825850E-02 - 4.90640849391387 -2.98226157859951E-01 -7.92729798704012E-02 -1.25589387238091E-01 3.66022989950071E-01 2.00933495321717E-01 6.94871562032685E-03 1.81443138469762E-02 3.21147616721148E-01 -9.70025484466744E-02 4.51251490983456E-02 6.76129847744914E-02 - 2.21620067061842 6.88125797650973E-01 9.43534866576573E-02 2.04466959142779E-01 -3.55981681181293E-01 7.61131061109302E-01 3.49980725512618E-02 5.34864959605593E-02 5.36611777308705E-01 -3.59103253490858E-01 3.16842381328947E-01 -1.41909345416516E-01 - 0.87699991171701 6.29169559415475E-01 -2.30043740717055E-01 -3.81286540785076E-01 6.03069965811342E-01 6.03339692033480E-01 -4.76642164071958E-02 3.52564555425094E-02 5.77218854067460E-01 -1.67303928833143E-01 6.51844829422306E-02 -4.36360203177241E-01 - 0.30702256235010 8.13046576332705E-02 2.97028766040037E-01 8.02743640423391E-01 4.88507154735946E-01 4.47301030432146E-02 6.99738990210636E-01 -7.11405210196667E-01 4.68440000897678E-01 4.70273601276861E-01 -7.13185201099432E-01 -5.46714509171985E-01 - 0.09467178201060 2.60606932816460E-02 9.17472502167861E-01 -3.89066025344504E-01 7.85275875570698E-02 -4.68191556794390E-02 7.11478660685620E-01 6.99555400051298E-01 1.54560012958742E-01 7.74964837705369E-01 6.12805836032559E-01 6.95937332234094E-01 - -Fe DZVP-MOLOPT-SCAN-GTH-q16 DZVP-MOLOPT-MGGA-GTH-q16 - 1 - 2 0 3 6 3 2 2 1 - 8.43851409868582 -1.85472649717034E-01 -4.37174048348293E-02 -3.56569478593974E-02 -1.09971081801439E-01 -2.48683274710668E-02 1.80015474862980E-01 -1.09164987915122E-01 -4.06751781825850E-02 - 4.90640849391387 -2.98226157859951E-01 -7.92729798704012E-02 -1.25589387238091E-01 2.00933495321717E-01 6.94871562032685E-03 3.21147616721148E-01 -9.70025484466744E-02 6.76129847744914E-02 - 2.21620067061842 6.88125797650973E-01 9.43534866576573E-02 2.04466959142779E-01 7.61131061109302E-01 3.49980725512618E-02 5.36611777308705E-01 -3.59103253490858E-01 -1.41909345416516E-01 - 0.87699991171701 6.29169559415475E-01 -2.30043740717055E-01 -3.81286540785076E-01 6.03339692033480E-01 -4.76642164071958E-02 5.77218854067460E-01 -1.67303928833143E-01 -4.36360203177241E-01 - 0.30702256235010 8.13046576332705E-02 2.97028766040037E-01 8.02743640423391E-01 4.47301030432146E-02 6.99738990210636E-01 4.68440000897678E-01 4.70273601276861E-01 -5.46714509171985E-01 - 0.09467178201060 2.60606932816460E-02 9.17472502167861E-01 -3.89066025344504E-01 -4.68191556794390E-02 7.11478660685620E-01 1.54560012958742E-01 7.74964837705369E-01 6.95937332234094E-01 - -############################################################################################################################# -# Cobalt -############################################################################################################################# - -Co TZV2P-MOLOPT-SCAN-GTH-q17 TZV2P-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 2 - 14.78515183074338 -4.59484896510670E-01 3.36226021844859E-02 5.60703765018214E-01 1.01345944572044E-01 1.67147932939953E-02 6.69384468729572E-03 8.84646741151036E-04 1.62294998300398E-02 -1.34439233228452E-03 -2.17942051350099E-03 2.90996514190052E-05 -3.90129644309292E-02 - 6.65436501525399 1.88025328998741E-01 1.31923423533757E-01 4.32828152647699E-01 1.99117559346977E-01 -4.71734008772280E-02 -4.30287205064610E-02 1.79557518733557E-02 4.20688963829917E-01 -1.96403094970010E-01 9.16855065599061E-02 -4.95562383163282E-03 -2.93016068142451E-01 - 2.45607634261107 -3.16142647681143E-01 -2.76805658062519E-01 -5.76849155339632E-01 -2.25826785116451E-01 -7.86679871104898E-01 -2.71509958442108E-01 1.19240710812920E-01 6.08601193381216E-01 -3.00940716319189E-01 1.51842767277548E-01 -2.98573258940352E-02 -8.32436006791309E-01 - 0.90545404886837 -5.88880017816098E-01 -5.06853451232307E-01 7.67630629747021E-02 3.77465348770154E-01 -4.87217189201266E-01 -2.64401451076910E-01 -1.01885490220735E-01 5.49902670731889E-01 -1.14467018281617E-01 -5.64196386527542E-03 -2.56449710893387E-01 -4.42987673317133E-01 - 0.32537751033325 -4.36892485270752E-01 3.34231634191991E-01 1.86057473442566E-01 -7.32193886192187E-01 -3.03384057018172E-01 6.70224051928583E-01 -6.75176175044996E-01 3.72125058867937E-01 7.13225181551015E-01 -5.73866958670258E-01 -9.25961017690189E-01 1.52947921562028E-01 - 0.10986084654690 -3.40469106941450E-01 7.32279422276294E-01 -3.53562128759350E-01 4.69569466323227E-01 -2.21827840514237E-01 6.36614213638449E-01 7.20565708866113E-01 1.07200651800298E-01 5.90817945126914E-01 7.99485881069120E-01 -2.75524446350874E-01 -6.22266766887462E-03 - -Co TZVP-MOLOPT-SCAN-GTH-q17 TZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 1 - 14.78515183074338 -4.59484896510670E-01 3.36226021844859E-02 5.60703765018214E-01 1.01345944572044E-01 1.67147932939953E-02 6.69384468729572E-03 8.84646741151036E-04 1.62294998300398E-02 -1.34439233228452E-03 -2.17942051350099E-03 2.90996514190052E-05 - 6.65436501525399 1.88025328998741E-01 1.31923423533757E-01 4.32828152647699E-01 1.99117559346977E-01 -4.71734008772280E-02 -4.30287205064610E-02 1.79557518733557E-02 4.20688963829917E-01 -1.96403094970010E-01 9.16855065599061E-02 -4.95562383163282E-03 - 2.45607634261107 -3.16142647681143E-01 -2.76805658062519E-01 -5.76849155339632E-01 -2.25826785116451E-01 -7.86679871104898E-01 -2.71509958442108E-01 1.19240710812920E-01 6.08601193381216E-01 -3.00940716319189E-01 1.51842767277548E-01 -2.98573258940352E-02 - 0.90545404886837 -5.88880017816098E-01 -5.06853451232307E-01 7.67630629747021E-02 3.77465348770154E-01 -4.87217189201266E-01 -2.64401451076910E-01 -1.01885490220735E-01 5.49902670731889E-01 -1.14467018281617E-01 -5.64196386527542E-03 -2.56449710893387E-01 - 0.32537751033325 -4.36892485270752E-01 3.34231634191991E-01 1.86057473442566E-01 -7.32193886192187E-01 -3.03384057018172E-01 6.70224051928583E-01 -6.75176175044996E-01 3.72125058867937E-01 7.13225181551015E-01 -5.73866958670258E-01 -9.25961017690189E-01 - 0.10986084654690 -3.40469106941450E-01 7.32279422276294E-01 -3.53562128759350E-01 4.69569466323227E-01 -2.21827840514237E-01 6.36614213638449E-01 7.20565708866113E-01 1.07200651800298E-01 5.90817945126914E-01 7.99485881069120E-01 -2.75524446350874E-01 - -Co DZVP-MOLOPT-SCAN-GTH-q17 DZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 3 2 2 1 - 14.78515183074338 -4.59484896510670E-01 3.36226021844859E-02 5.60703765018214E-01 1.67147932939953E-02 6.69384468729572E-03 1.62294998300398E-02 -1.34439233228452E-03 2.90996514190052E-05 - 6.65436501525399 1.88025328998741E-01 1.31923423533757E-01 4.32828152647699E-01 -4.71734008772280E-02 -4.30287205064610E-02 4.20688963829917E-01 -1.96403094970010E-01 -4.95562383163282E-03 - 2.45607634261107 -3.16142647681143E-01 -2.76805658062519E-01 -5.76849155339632E-01 -7.86679871104898E-01 -2.71509958442108E-01 6.08601193381216E-01 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0.05559249774783 4.65844329186310E-01 7.52170988336390E-01 4.65454059495376E-01 1.64579305749901E-02 1.35488902120697E-01 2.82691865457303E-01 9.28709983659465E-01 3.97847508000655E-02 4.36265231290483E-01 8.96404383162085E-01 3.39024702137299E-01 - -Ni DZVP-MOLOPT-SCAN-GTH-q18 DZVP-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 6 3 2 2 1 - 9.89902768171957 -2.24658453715686E-01 1.20884284107892E-01 1.88759936857591E-02 -1.50783263915234E-01 4.41295785117380E-02 1.54073493868512E-01 -1.10950389576709E-01 -4.22167872050695E-02 - 5.29113639904767 -1.29567372325709E-01 7.18530810415333E-02 1.99475245486420E-02 3.64233351763869E-01 -1.44985752154093E-01 4.50922577755166E-01 -1.46381475948302E-01 8.46640848425029E-02 - 2.05332171178252 7.87894376235133E-01 -3.20736089592328E-01 -2.53088894336112E-01 7.26972937724245E-01 -4.01126210974588E-01 6.09367419422354E-01 -3.73630659663931E-01 -1.63900556859426E-02 - 0.70577760316176 2.85762554209640E-01 1.09283458695835E-02 -3.48784728374081E-01 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-1.07538093659651E-01 5.23330541004596E-02 -4.64758275123521E-03 6.25452391693581E-03 - 2.49414607296889 -7.21864524951982E-02 9.17956843558251E-02 -1.24467847952456E-01 -8.71016643320889E-03 -5.39869312828648E-02 3.05561060034446E-02 6.17253297925181E-01 -2.07776530038065E-01 2.21572563158495E-01 3.16676793970179E-03 -2.87629846164562E-02 - 0.92712731453668 5.12498338236543E-01 -4.32827124256355E-01 6.85517026779708E-01 9.61374162945959E-04 5.83139796318445E-01 -1.57695102571695E-01 5.03452157221248E-01 -1.84124219367373E-01 1.11016424409125E-01 -2.89433597457571E-01 -3.31717919904160E-01 - 0.35846305664006 -2.57185676407875E-01 5.04269437821269E-01 6.68091059069600E-01 3.62922799686481E-01 -4.90744533392599E-01 -7.64411014202123E-01 3.63170969348284E-01 6.68356979211999E-01 -6.29855246594768E-01 -7.96051796193997E-01 -4.33681506389625E-01 - 0.14077874544103 -7.16663285777937E-01 -9.99551097506959E-02 2.61148188784093E-01 5.01552192327373E-01 -4.17189323025588E-01 6.22839195596966E-01 1.31330022511779E-01 -1.03899093140632E-01 -2.34875030144760E-01 -3.26423873013661E-01 4.22545367366345E-01 - 0.05643017732234 -3.90251738591494E-01 -7.34592491006457E-01 3.51533223216880E-03 7.85274219882039E-01 4.91944184522049E-01 -4.39919153180914E-02 6.15275782847950E-02 6.73696274743234E-01 6.95671109624978E-01 -4.19458647689172E-01 7.22822631628153E-01 - -Cu TZVP-MOLOPT-SCAN-GTH-q11 TZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 6 3 3 3 1 - 5.65240151392427 9.34946928187012E-03 -1.81497964918803E-02 4.21468225849815E-03 2.19518591658879E-04 1.21317852770714E-02 -3.22927113471538E-03 4.61094264668138E-01 -1.07538093659651E-01 5.23330541004596E-02 -4.64758275123521E-03 - 2.49414607296889 -7.21864524951982E-02 9.17956843558251E-02 -1.24467847952456E-01 -8.71016643320889E-03 -5.39869312828648E-02 3.05561060034446E-02 6.17253297925181E-01 -2.07776530038065E-01 2.21572563158495E-01 3.16676793970179E-03 - 0.92712731453668 5.12498338236543E-01 -4.32827124256355E-01 6.85517026779708E-01 9.61374162945959E-04 5.83139796318445E-01 -1.57695102571695E-01 5.03452157221248E-01 -1.84124219367373E-01 1.11016424409125E-01 -2.89433597457571E-01 - 0.35846305664006 -2.57185676407875E-01 5.04269437821269E-01 6.68091059069600E-01 3.62922799686481E-01 -4.90744533392599E-01 -7.64411014202123E-01 3.63170969348284E-01 6.68356979211999E-01 -6.29855246594768E-01 -7.96051796193997E-01 - 0.14077874544103 -7.16663285777937E-01 -9.99551097506959E-02 2.61148188784093E-01 5.01552192327373E-01 -4.17189323025588E-01 6.22839195596966E-01 1.31330022511779E-01 -1.03899093140632E-01 -2.34875030144760E-01 -3.26423873013661E-01 - 0.05643017732234 -3.90251738591494E-01 -7.34592491006457E-01 3.51533223216880E-03 7.85274219882039E-01 4.91944184522049E-01 -4.39919153180914E-02 6.15275782847950E-02 6.73696274743234E-01 6.95671109624978E-01 -4.19458647689172E-01 - -Cu DZVP-MOLOPT-SCAN-GTH-q11 DZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 6 2 2 2 1 - 5.65240151392427 9.34946928187012E-03 -1.81497964918803E-02 2.19518591658879E-04 1.21317852770714E-02 4.61094264668138E-01 -1.07538093659651E-01 -4.64758275123521E-03 - 2.49414607296889 -7.21864524951982E-02 9.17956843558251E-02 -8.71016643320889E-03 -5.39869312828648E-02 6.17253297925181E-01 -2.07776530038065E-01 3.16676793970179E-03 - 0.92712731453668 5.12498338236543E-01 -4.32827124256355E-01 9.61374162945959E-04 5.83139796318445E-01 5.03452157221248E-01 -1.84124219367373E-01 -2.89433597457571E-01 - 0.35846305664006 -2.57185676407875E-01 5.04269437821269E-01 3.62922799686481E-01 -4.90744533392599E-01 3.63170969348284E-01 6.68356979211999E-01 -7.96051796193997E-01 - 0.14077874544103 -7.16663285777937E-01 -9.99551097506959E-02 5.01552192327373E-01 -4.17189323025588E-01 1.31330022511779E-01 -1.03899093140632E-01 -3.26423873013661E-01 - 0.05643017732234 -3.90251738591494E-01 -7.34592491006457E-01 7.85274219882039E-01 4.91944184522049E-01 6.15275782847950E-02 6.73696274743234E-01 -4.19458647689172E-01 - -############################################################################################################################# -# Zink -############################################################################################################################# - -Zn TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 2 - 6.04382953444229 -2.66408508071794E-03 -2.62163267369708E-02 -5.67391280951127E-02 1.41026326688286E-03 -1.60318164904771E-03 -7.69946262901187E-03 5.34483551040061E-01 -8.46558734712945E-02 1.14285914731560E-02 3.43760849370001E-03 8.57129957707725E-04 - 2.60060910254355 -7.95105729967860E-03 1.27513319937465E-01 2.42138008334423E-01 -9.78860923450652E-03 -6.47343939644865E-03 -4.16715503000505E-01 6.20812666357545E-01 -1.63312985529165E-01 9.83954142398866E-02 -3.28338662579280E-03 -3.68329176932476E-03 - 0.99998428559199 2.35308083564452E-01 -5.17689068918312E-01 -6.05309256010719E-01 -4.51859591265253E-02 -2.30939983538051E-01 -4.57951294914878E-01 4.95219170538143E-01 -2.08647114752203E-01 4.52457624570166E-02 1.21840166609002E-01 -1.03893402756307E-02 - 0.38225630340981 -8.30015218939410E-02 3.78291115622660E-01 3.12883496656316E-01 1.50390318663142E-01 5.49952969844241E-01 5.62073153956413E-01 2.79408592285528E-01 7.62767419416487E-01 -2.96557617040370E-01 7.30107263388806E-01 -1.27571515229844E-01 - 0.14636472658245 -7.01576953096031E-01 3.94239273783774E-01 -5.86068684883441E-01 -1.51812350349789E-01 8.02070657185106E-01 -5.13628183122149E-01 7.48849162745631E-02 4.91199944116150E-01 -9.21045000713120E-02 6.54700979797983E-01 -8.68691711602111E-02 - 0.05498346095033 -6.67428135004439E-01 -6.45385398208576E-01 3.61078904077359E-01 -9.75805403611939E-01 -2.92684170493856E-02 1.91909818467367E-01 1.67214615460268E-04 3.15495027103357E-01 9.44304448562610E-01 1.53109069030118E-01 9.87955978727046E-01 - -Zn TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 1 - 6.04382953444229 -2.66408508071794E-03 -2.62163267369708E-02 -5.67391280951127E-02 1.41026326688286E-03 -1.60318164904771E-03 -7.69946262901187E-03 5.34483551040061E-01 -8.46558734712945E-02 1.14285914731560E-02 3.43760849370001E-03 - 2.60060910254355 -7.95105729967860E-03 1.27513319937465E-01 2.42138008334423E-01 -9.78860923450652E-03 -6.47343939644865E-03 -4.16715503000505E-01 6.20812666357545E-01 -1.63312985529165E-01 9.83954142398866E-02 -3.28338662579280E-03 - 0.99998428559199 2.35308083564452E-01 -5.17689068918312E-01 -6.05309256010719E-01 -4.51859591265253E-02 -2.30939983538051E-01 -4.57951294914878E-01 4.95219170538143E-01 -2.08647114752203E-01 4.52457624570166E-02 1.21840166609002E-01 - 0.38225630340981 -8.30015218939410E-02 3.78291115622660E-01 3.12883496656316E-01 1.50390318663142E-01 5.49952969844241E-01 5.62073153956413E-01 2.79408592285528E-01 7.62767419416487E-01 -2.96557617040370E-01 7.30107263388806E-01 - 0.14636472658245 -7.01576953096031E-01 3.94239273783774E-01 -5.86068684883441E-01 -1.51812350349789E-01 8.02070657185106E-01 -5.13628183122149E-01 7.48849162745631E-02 4.91199944116150E-01 -9.21045000713120E-02 6.54700979797983E-01 - 0.05498346095033 -6.67428135004439E-01 -6.45385398208576E-01 3.61078904077359E-01 -9.75805403611939E-01 -2.92684170493856E-02 1.91909818467367E-01 1.67214615460268E-04 3.15495027103357E-01 9.44304448562610E-01 1.53109069030118E-01 - -Zn DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 2 2 2 1 - 6.04382953444229 -2.66408508071794E-03 -2.62163267369708E-02 1.41026326688286E-03 -1.60318164904771E-03 5.34483551040061E-01 -8.46558734712945E-02 3.43760849370001E-03 - 2.60060910254355 -7.95105729967860E-03 1.27513319937465E-01 -9.78860923450652E-03 -6.47343939644865E-03 6.20812666357545E-01 -1.63312985529165E-01 -3.28338662579280E-03 - 0.99998428559199 2.35308083564452E-01 -5.17689068918312E-01 -4.51859591265253E-02 -2.30939983538051E-01 4.95219170538143E-01 -2.08647114752203E-01 1.21840166609002E-01 - 0.38225630340981 -8.30015218939410E-02 3.78291115622660E-01 1.50390318663142E-01 5.49952969844241E-01 2.79408592285528E-01 7.62767419416487E-01 7.30107263388806E-01 - 0.14636472658245 -7.01576953096031E-01 3.94239273783774E-01 -1.51812350349789E-01 8.02070657185106E-01 7.48849162745631E-02 4.91199944116150E-01 6.54700979797983E-01 - 0.05498346095033 -6.67428135004439E-01 -6.45385398208576E-01 -9.75805403611939E-01 -2.92684170493856E-02 1.67214615460268E-04 3.15495027103357E-01 1.53109069030118E-01 - -############################################################################################################################# -# Gallium -############################################################################################################################# - -Ga TZV2P-MOLOPT-SCAN-GTH-q13 TZV2P-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 6.89010681504731 -1.00469728652648E-03 1.00801627953481E-02 -8.64686744424502E-02 -1.96489450436847E-03 7.08852897929661E-04 2.31516781769154E-02 -4.81277227660649E-01 -1.78539248439201E-01 1.59884455654276E-02 2.39206418720624E-03 -1.31520399533670E-03 - 2.96034340827396 -1.72736677326940E-02 -5.55298837906591E-02 2.68846547344464E-01 3.04621489174615E-02 -1.17536064015880E-02 -8.92922252277091E-02 -6.08782582148693E-01 -2.88230156579142E-01 7.65314195492359E-02 -4.41061191556223E-04 9.37177249199917E-04 - 1.07623937183923 4.33120330380426E-01 3.16591356342834E-01 -5.80808112030008E-01 2.03835620324502E-01 -6.15333061346797E-02 -5.62744194797812E-01 -4.59014022471521E-01 -2.40362249949366E-01 2.11561051550760E-02 1.13910257199639E-01 -1.22911553904400E-01 - 0.38673850184903 -3.56196069806072E-01 -3.85627281702338E-01 2.80546767588740E-01 -6.73411857205305E-01 2.12758346483258E-01 4.69735123182296E-01 -3.89227147073514E-01 6.44460072310667E-01 -3.22484929536224E-01 9.30832128658341E-01 -7.46210413419516E-02 - 0.15005696753666 -8.03903013668917E-01 1.32767328353845E-01 -5.52444947608172E-01 -7.06900527612882E-01 -3.07054599336113E-01 -5.82053573363111E-01 -1.74723466552842E-01 5.81683889608200E-01 -3.07280436454754E-02 3.32231566075950E-01 -4.91231331888937E-02 - 0.05966733926010 -1.97412499265660E-01 8.54546178706492E-01 4.46099462428479E-01 6.57826055714801E-02 -9.25487094198785E-01 3.39665160587579E-01 -7.09652252792540E-02 2.71271395786605E-01 9.42602242836598E-01 1.00956780647782E-01 9.88386948431033E-01 - -Ga TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 6.89010681504731 -1.00469728652648E-03 1.00801627953481E-02 -8.64686744424502E-02 -1.96489450436847E-03 7.08852897929661E-04 2.31516781769154E-02 -4.81277227660649E-01 -1.78539248439201E-01 1.59884455654276E-02 2.39206418720624E-03 - 2.96034340827396 -1.72736677326940E-02 -5.55298837906591E-02 2.68846547344464E-01 3.04621489174615E-02 -1.17536064015880E-02 -8.92922252277091E-02 -6.08782582148693E-01 -2.88230156579142E-01 7.65314195492359E-02 -4.41061191556223E-04 - 1.07623937183923 4.33120330380426E-01 3.16591356342834E-01 -5.80808112030008E-01 2.03835620324502E-01 -6.15333061346797E-02 -5.62744194797812E-01 -4.59014022471521E-01 -2.40362249949366E-01 2.11561051550760E-02 1.13910257199639E-01 - 0.38673850184903 -3.56196069806072E-01 -3.85627281702338E-01 2.80546767588740E-01 -6.73411857205305E-01 2.12758346483258E-01 4.69735123182296E-01 -3.89227147073514E-01 6.44460072310667E-01 -3.22484929536224E-01 9.30832128658341E-01 - 0.15005696753666 -8.03903013668917E-01 1.32767328353845E-01 -5.52444947608172E-01 -7.06900527612882E-01 -3.07054599336113E-01 -5.82053573363111E-01 -1.74723466552842E-01 5.81683889608200E-01 -3.07280436454754E-02 3.32231566075950E-01 - 0.05966733926010 -1.97412499265660E-01 8.54546178706492E-01 4.46099462428479E-01 6.57826055714801E-02 -9.25487094198785E-01 3.39665160587579E-01 -7.09652252792540E-02 2.71271395786605E-01 9.42602242836598E-01 1.00956780647782E-01 - -Ga DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 6.89010681504731 -1.00469728652648E-03 1.00801627953481E-02 -1.96489450436847E-03 7.08852897929661E-04 -4.81277227660649E-01 -1.78539248439201E-01 2.39206418720624E-03 - 2.96034340827396 -1.72736677326940E-02 -5.55298837906591E-02 3.04621489174615E-02 -1.17536064015880E-02 -6.08782582148693E-01 -2.88230156579142E-01 -4.41061191556223E-04 - 1.07623937183923 4.33120330380426E-01 3.16591356342834E-01 2.03835620324502E-01 -6.15333061346797E-02 -4.59014022471521E-01 -2.40362249949366E-01 1.13910257199639E-01 - 0.38673850184903 -3.56196069806072E-01 -3.85627281702338E-01 -6.73411857205305E-01 2.12758346483258E-01 -3.89227147073514E-01 6.44460072310667E-01 9.30832128658341E-01 - 0.15005696753666 -8.03903013668917E-01 1.32767328353845E-01 -7.06900527612882E-01 -3.07054599336113E-01 -1.74723466552842E-01 5.81683889608200E-01 3.32231566075950E-01 - 0.05966733926010 -1.97412499265660E-01 8.54546178706492E-01 6.57826055714801E-02 -9.25487094198785E-01 -7.09652252792540E-02 2.71271395786605E-01 1.00956780647782E-01 - -############################################################################################################################# -# Germanium -############################################################################################################################# - -Ge TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 2.75685223256765 -1.13857905623199E-01 6.84678356211965E-02 -1.36784928406898E-01 3.27481903703110E-02 -2.20117078405980E-02 -9.42196046095226E-01 -1.00024313083624E-01 3.36175703428676E-02 -1.67760505290777E-01 - 1.53930896607690 4.56251856575909E-01 -2.42998727476068E-01 8.35513105025322E-01 6.95377535580427E-02 -9.74260012467572E-04 3.34352007464360E-01 2.11345675808045E-01 -7.31744970897891E-02 3.06803447350785E-01 - 0.30147820048971 -7.08075152262500E-01 4.64079624010001E-01 5.30674435201772E-01 -9.79458220639382E-01 1.86154020335334E-01 -1.13120928711198E-02 9.49549156541298E-01 -1.95317073421459E-01 9.34115834189069E-01 - 0.09090532317765 -5.26782876948912E-01 -8.49054695828894E-01 3.99046177145621E-02 -1.86423310987406E-01 -9.82273493609779E-01 1.86381968535143E-02 2.09008472127564E-01 9.77428561466246E-01 7.18029656456923E-02 - -Ge TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 2.75685223256765 -1.13857905623199E-01 6.84678356211965E-02 -1.36784928406898E-01 3.27481903703110E-02 -2.20117078405980E-02 -9.42196046095226E-01 -1.00024313083624E-01 - 1.53930896607690 4.56251856575909E-01 -2.42998727476068E-01 8.35513105025322E-01 6.95377535580427E-02 -9.74260012467572E-04 3.34352007464360E-01 2.11345675808045E-01 - 0.30147820048971 -7.08075152262500E-01 4.64079624010001E-01 5.30674435201772E-01 -9.79458220639382E-01 1.86154020335334E-01 -1.13120928711198E-02 9.49549156541298E-01 - 0.09090532317765 -5.26782876948912E-01 -8.49054695828894E-01 3.99046177145621E-02 -1.86423310987406E-01 -9.82273493609779E-01 1.86381968535143E-02 2.09008472127564E-01 - -Ge DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 2.75685223256765 -1.13857905623199E-01 6.84678356211965E-02 3.27481903703110E-02 -2.20117078405980E-02 -1.00024313083624E-01 - 1.53930896607690 4.56251856575909E-01 -2.42998727476068E-01 6.95377535580427E-02 -9.74260012467572E-04 2.11345675808045E-01 - 0.30147820048971 -7.08075152262500E-01 4.64079624010001E-01 -9.79458220639382E-01 1.86154020335334E-01 9.49549156541298E-01 - 0.09090532317765 -5.26782876948912E-01 -8.49054695828894E-01 -1.86423310987406E-01 -9.82273493609779E-01 2.09008472127564E-01 - -############################################################################################################################# -# Arsenium -############################################################################################################################# - -As TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.11137079422517 5.28713185321421E-01 4.31667105966122E-01 -2.61256753948594E-01 4.39613642251686E-01 -3.19888583163016E-01 -6.76364797179891E-01 -1.73668663512295E-01 1.04473021701959E-01 -3.57320670584934E-01 - 0.94732441889350 -3.18903714939958E-01 -4.27318991877757E-01 -8.21294195601199E-01 -4.97691429007576E-01 3.39199432552710E-01 9.81458409036026E-02 3.22086119647528E-01 -2.93520714479278E-01 5.81733083250026E-01 - 0.25490347118824 -4.53189970278908E-01 -2.60431565321286E-01 4.84741915951343E-01 -5.09732539507454E-01 2.89865748241714E-01 -7.28546081729273E-01 9.18464427695282E-01 -3.24893048395429E-02 7.28025238290696E-01 - 0.08891075403399 6.42947617697875E-01 -7.50491431391269E-01 1.49151023153866E-01 -5.47006238726658E-01 -8.35818692848005E-01 4.60289240158190E-02 1.50076053728200E-01 9.49671218358796E-01 -6.23523105981344E-02 - -As TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.11137079422517 5.28713185321421E-01 4.31667105966122E-01 -2.61256753948594E-01 4.39613642251686E-01 -3.19888583163016E-01 -6.76364797179891E-01 -1.73668663512295E-01 - 0.94732441889350 -3.18903714939958E-01 -4.27318991877757E-01 -8.21294195601199E-01 -4.97691429007576E-01 3.39199432552710E-01 9.81458409036026E-02 3.22086119647528E-01 - 0.25490347118824 -4.53189970278908E-01 -2.60431565321286E-01 4.84741915951343E-01 -5.09732539507454E-01 2.89865748241714E-01 -7.28546081729273E-01 9.18464427695282E-01 - 0.08891075403399 6.42947617697875E-01 -7.50491431391269E-01 1.49151023153866E-01 -5.47006238726658E-01 -8.35818692848005E-01 4.60289240158190E-02 1.50076053728200E-01 - -As DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.11137079422517 5.28713185321421E-01 4.31667105966122E-01 4.39613642251686E-01 -3.19888583163016E-01 -1.73668663512295E-01 - 0.94732441889350 -3.18903714939958E-01 -4.27318991877757E-01 -4.97691429007576E-01 3.39199432552710E-01 3.22086119647528E-01 - 0.25490347118824 -4.53189970278908E-01 -2.60431565321286E-01 -5.09732539507454E-01 2.89865748241714E-01 9.18464427695282E-01 - 0.08891075403399 6.42947617697875E-01 -7.50491431391269E-01 -5.47006238726658E-01 -8.35818692848005E-01 1.50076053728200E-01 - -############################################################################################################################# -# Selenium -############################################################################################################################# - -Se TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.23220952675706 6.97571657758413E-01 1.21750383639229E-01 -4.96337870596336E-01 1.09587698376094E-01 6.49389481349321E-01 9.20998027358021E-02 4.70735518749884E-01 1.62126651698036E-01 -5.28851322402390E-01 - 1.12361421811006 -6.21881994652836E-01 6.10187608044315E-02 -7.76450823679988E-01 -1.44976063578501E-01 -6.77125347587749E-01 -3.15282869918470E-01 -6.04742101657621E-01 -1.10947868591555E-01 6.94537070992491E-01 - 0.28597022796543 -3.02662488005911E-01 -4.04247012376929E-01 2.95887113378979E-01 -1.95288114620274E-01 -2.60058099408363E-01 9.35302115944415E-01 -6.32439196102021E-01 5.21848547642021E-02 4.84417777381070E-01 - 0.09766483067920 -1.87221754539530E-01 9.04454480832462E-01 2.51443140202350E-01 -9.63760877833278E-01 2.28395162162292E-01 -1.31621769407266E-01 -1.12764023978532E-01 9.79123209916614E-01 -5.72184652677749E-02 - -Se TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.23220952675706 6.97571657758413E-01 1.21750383639229E-01 -4.96337870596336E-01 1.09587698376094E-01 6.49389481349321E-01 9.20998027358021E-02 4.70735518749884E-01 - 1.12361421811006 -6.21881994652836E-01 6.10187608044315E-02 -7.76450823679988E-01 -1.44976063578501E-01 -6.77125347587749E-01 -3.15282869918470E-01 -6.04742101657621E-01 - 0.28597022796543 -3.02662488005911E-01 -4.04247012376929E-01 2.95887113378979E-01 -1.95288114620274E-01 -2.60058099408363E-01 9.35302115944415E-01 -6.32439196102021E-01 - 0.09766483067920 -1.87221754539530E-01 9.04454480832462E-01 2.51443140202350E-01 -9.63760877833278E-01 2.28395162162292E-01 -1.31621769407266E-01 -1.12764023978532E-01 - -Se DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.23220952675706 6.97571657758413E-01 1.21750383639229E-01 1.09587698376094E-01 6.49389481349321E-01 4.70735518749884E-01 - 1.12361421811006 -6.21881994652836E-01 6.10187608044315E-02 -1.44976063578501E-01 -6.77125347587749E-01 -6.04742101657621E-01 - 0.28597022796543 -3.02662488005911E-01 -4.04247012376929E-01 -1.95288114620274E-01 -2.60058099408363E-01 -6.32439196102021E-01 - 0.09766483067920 -1.87221754539530E-01 9.04454480832462E-01 -9.63760877833278E-01 2.28395162162292E-01 -1.12764023978532E-01 - -############################################################################################################################# -# Bromium -############################################################################################################################# - -Br TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.48868967914847 5.42777466432867E-01 3.83134907861750E-01 4.74155294809371E-02 2.00403944824351E-01 5.97065864679586E-01 -3.70785903254560E-01 4.11192328305167E-01 -3.52554184713237E-01 -4.68833055897990E-01 - 1.32821760778964 -5.50671548407333E-01 -6.20477571669448E-02 -6.82886709509383E-01 -2.24208139900405E-01 -6.17269769685676E-01 -7.23491038973052E-01 -5.53847111516952E-01 -6.28674191454575E-01 6.59777207883543E-01 - 0.35664461938764 -1.21736934457928E-01 -7.49902806972828E-01 4.75481942765975E-01 -1.27832198600497E-01 -3.94869771969151E-01 5.82129517739218E-01 -7.13859776934774E-01 1.71066072056140E-01 5.84493654477100E-01 - 0.11859133700631 -6.22361299002576E-01 5.35727074453582E-01 5.52570748088409E-01 -9.45107347290350E-01 3.26447925175887E-01 1.42742793198173E-02 -1.20741314726733E-01 6.71722194684234E-01 5.70681130821135E-02 - -Br TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.48868967914847 5.42777466432867E-01 3.83134907861750E-01 4.74155294809371E-02 2.00403944824351E-01 5.97065864679586E-01 -3.70785903254560E-01 4.11192328305167E-01 - 1.32821760778964 -5.50671548407333E-01 -6.20477571669448E-02 -6.82886709509383E-01 -2.24208139900405E-01 -6.17269769685676E-01 -7.23491038973052E-01 -5.53847111516952E-01 - 0.35664461938764 -1.21736934457928E-01 -7.49902806972828E-01 4.75481942765975E-01 -1.27832198600497E-01 -3.94869771969151E-01 5.82129517739218E-01 -7.13859776934774E-01 - 0.11859133700631 -6.22361299002576E-01 5.35727074453582E-01 5.52570748088409E-01 -9.45107347290350E-01 3.26447925175887E-01 1.42742793198173E-02 -1.20741314726733E-01 - -Br DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.48868967914847 5.42777466432867E-01 3.83134907861750E-01 2.00403944824351E-01 5.97065864679586E-01 4.11192328305167E-01 - 1.32821760778964 -5.50671548407333E-01 -6.20477571669448E-02 -2.24208139900405E-01 -6.17269769685676E-01 -5.53847111516952E-01 - 0.35664461938764 -1.21736934457928E-01 -7.49902806972828E-01 -1.27832198600497E-01 -3.94869771969151E-01 -7.13859776934774E-01 - 0.11859133700631 -6.22361299002576E-01 5.35727074453582E-01 -9.45107347290350E-01 3.26447925175887E-01 -1.20741314726733E-01 - -############################################################################################################################# -# Krypton -############################################################################################################################# - -Kr TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 3 4 3 3 2 1 - 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 1.92004994510813E-01 6.19372570673507E-01 -1.79945165584764E-01 -3.92530611171424E-01 5.67782424614722E-01 -1.46888822277129E-01 -5.91258639493084E-02 - 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -9.31425962472188E-01 -6.17774698655777E-01 1.94152322082872E-01 -7.36368024258097E-01 -6.62959199657033E-01 -6.23318639186982E-01 3.34395002861273E-01 - 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 3.02762656972722E-01 -3.81289333770424E-01 1.40992411512485E-01 5.51044724192032E-01 -4.80179676509759E-01 7.30036937052810E-01 9.37236111196775E-01 - 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 6.25662213856481E-02 2.98915513734170E-01 9.53963182260403E-01 -5.61819221304954E-03 -8.68083875885108E-02 -2.38628620393024E-01 7.91996599891948E-02 - -Kr TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 3 3 1 - 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 1.92004994510813E-01 6.19372570673507E-01 -1.79945165584764E-01 -3.92530611171424E-01 5.67782424614722E-01 - 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -9.31425962472188E-01 -6.17774698655777E-01 1.94152322082872E-01 -7.36368024258097E-01 -6.62959199657033E-01 - 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 3.02762656972722E-01 -3.81289333770424E-01 1.40992411512485E-01 5.51044724192032E-01 -4.80179676509759E-01 - 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 6.25662213856481E-02 2.98915513734170E-01 9.53963182260403E-01 -5.61819221304954E-03 -8.68083875885108E-02 - -Kr DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 2 2 1 - 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 6.19372570673507E-01 -1.79945165584764E-01 5.67782424614722E-01 - 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -6.17774698655777E-01 1.94152322082872E-01 -6.62959199657033E-01 - 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 -3.81289333770424E-01 1.40992411512485E-01 -4.80179676509759E-01 - 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 2.98915513734170E-01 9.53963182260403E-01 -8.68083875885108E-02 - -############################################################################################################################# -# Rubidium -############################################################################################################################# - -Rb TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 7 4 3 2 - 6.50951369529690 -5.26819082175207E-02 5.41682404984255E-02 4.00869906491923E-03 6.84626734826846E-02 4.39981211609666E-02 5.03742729953365E-02 5.61694154884664E-02 4.34469683934072E-02 8.67824057020471E-02 - 2.47975914383754 3.65265687704478E-01 -3.14980345462142E-01 -3.33250894122476E-02 7.71365815636649E-01 -1.76078546594550E-01 -1.96727768114536E-01 -3.50303628181715E-01 -1.00990651363488E-01 -1.74835055689172E-01 - 1.31491007893303 -4.12525813007166E-02 -2.92850418889597E-03 4.27337489724018E-02 -3.47645565962287E-01 1.92106508127825E-01 1.85745870836957E-01 8.45709858724581E-01 1.75266894776689E-01 1.78629068850665E-01 - 0.51095623355267 -7.37376492546509E-01 3.17589884563714E-01 8.01144849434221E-02 2.66531287614669E-01 5.72071789345633E-01 5.29560642723030E-01 -3.13718580029088E-01 3.40496769126330E-01 -3.12155427267651E-01 - 0.20233218920056 -2.87789969353890E-01 2.04238852988406E-01 4.20368280190803E-02 4.50991533483125E-01 3.79095789461409E-01 3.16565580067350E-01 -1.78230801687103E-01 6.63330194102695E-01 2.40777716598817E-02 - 0.05801961019075 2.52451401809511E-01 6.08960397886155E-01 -7.44489903769847E-01 4.69787711870151E-02 -1.55993271980542E-01 2.60269120040002E-01 1.55359055498838E-01 6.33347937390099E-01 7.50709365786282E-02 - 0.03424508929716 4.14517731794277E-01 6.20028223161005E-01 6.59239374600262E-01 5.30179760113140E-02 -6.59425469361558E-01 6.89833917467735E-01 -6.77140860639412E-02 -1.09617005914635E-02 9.09030680309926E-01 - -Rb TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 6.50951369529690 -5.26819082175207E-02 5.41682404984255E-02 4.00869906491923E-03 6.84626734826846E-02 4.39981211609666E-02 5.03742729953365E-02 5.61694154884664E-02 4.34469683934072E-02 - 2.47975914383754 3.65265687704478E-01 -3.14980345462142E-01 -3.33250894122476E-02 7.71365815636649E-01 -1.76078546594550E-01 -1.96727768114536E-01 -3.50303628181715E-01 -1.00990651363488E-01 - 1.31491007893303 -4.12525813007166E-02 -2.92850418889597E-03 4.27337489724018E-02 -3.47645565962287E-01 1.92106508127825E-01 1.85745870836957E-01 8.45709858724581E-01 1.75266894776689E-01 - 0.51095623355267 -7.37376492546509E-01 3.17589884563714E-01 8.01144849434221E-02 2.66531287614669E-01 5.72071789345633E-01 5.29560642723030E-01 -3.13718580029088E-01 3.40496769126330E-01 - 0.20233218920056 -2.87789969353890E-01 2.04238852988406E-01 4.20368280190803E-02 4.50991533483125E-01 3.79095789461409E-01 3.16565580067350E-01 -1.78230801687103E-01 6.63330194102695E-01 - 0.05801961019075 2.52451401809511E-01 6.08960397886155E-01 -7.44489903769847E-01 4.69787711870151E-02 -1.55993271980542E-01 2.60269120040002E-01 1.55359055498838E-01 6.33347937390099E-01 - 0.03424508929716 4.14517731794277E-01 6.20028223161005E-01 6.59239374600262E-01 5.30179760113140E-02 -6.59425469361558E-01 6.89833917467735E-01 -6.77140860639412E-02 -1.09617005914635E-02 - -Rb DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 7 3 2 1 - 6.50951369529690 -5.26819082175207E-02 5.41682404984255E-02 4.00869906491923E-03 4.39981211609666E-02 5.03742729953365E-02 4.34469683934072E-02 - 2.47975914383754 3.65265687704478E-01 -3.14980345462142E-01 -3.33250894122476E-02 -1.76078546594550E-01 -1.96727768114536E-01 -1.00990651363488E-01 - 1.31491007893303 -4.12525813007166E-02 -2.92850418889597E-03 4.27337489724018E-02 1.92106508127825E-01 1.85745870836957E-01 1.75266894776689E-01 - 0.51095623355267 -7.37376492546509E-01 3.17589884563714E-01 8.01144849434221E-02 5.72071789345633E-01 5.29560642723030E-01 3.40496769126330E-01 - 0.20233218920056 -2.87789969353890E-01 2.04238852988406E-01 4.20368280190803E-02 3.79095789461409E-01 3.16565580067350E-01 6.63330194102695E-01 - 0.05801961019075 2.52451401809511E-01 6.08960397886155E-01 -7.44489903769847E-01 -1.55993271980542E-01 2.60269120040002E-01 6.33347937390099E-01 - 0.03424508929716 4.14517731794277E-01 6.20028223161005E-01 6.59239374600262E-01 -6.59425469361558E-01 6.89833917467735E-01 -1.09617005914635E-02 - -############################################################################################################################# -# Strontium -############################################################################################################################# - -Sr TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 3 1 - 15.72822083687552 5.45893238317751E-03 2.20046069268328E-02 -1.34290989900533E-02 -4.02237984998042E-02 2.30712863924787E-02 -5.82756648298795E-04 -4.31840091890549E-02 5.39407807914309E-04 - 2.15632690249944 -1.16877446173175E-02 -4.37114524842102E-01 3.64502262253603E-01 8.03875745932250E-01 -2.23573251825907E-01 7.90552184650443E-03 8.74993301518380E-01 -1.23227452197995E-02 - 0.35329669749656 -3.88783462616604E-01 1.89721824127401E-01 -5.78050524530969E-01 4.64823000774812E-01 7.19668156297408E-01 -1.10847640187475E-01 3.72335874448271E-01 6.65154521030089E-01 - 0.11139668268043 8.00799140526973E-01 4.65824355014337E-01 5.49667441756624E-02 2.88693761658972E-01 1.43385253589595E-01 3.10412943331476E-01 2.53597506471643E-01 6.75209953901349E-01 - 0.94969478302442 -3.34497106599860E-02 3.77467446393131E-01 -3.95121738356003E-01 2.17473507349719E-01 6.35794097030873E-01 -6.36050758544775E-02 -1.61881213322346E-01 3.15507297688048E-01 - 0.04203085963030 -4.54183739544762E-01 6.42633889617375E-01 6.11287837368821E-01 7.39364231419050E-02 8.22617581712195E-02 9.41938513238379E-01 -5.80571936267691E-02 -4.43168748990808E-02 - -Sr TZVP-MOLOPT-SCAN-GTH-q10 TZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 15.72822083687552 5.45893238317751E-03 2.20046069268328E-02 -1.34290989900533E-02 -4.02237984998042E-02 2.30712863924787E-02 -5.82756648298795E-04 5.39407807914309E-04 - 2.15632690249944 -1.16877446173175E-02 -4.37114524842102E-01 3.64502262253603E-01 8.03875745932250E-01 -2.23573251825907E-01 7.90552184650443E-03 -1.23227452197995E-02 - 0.35329669749656 -3.88783462616604E-01 1.89721824127401E-01 -5.78050524530969E-01 4.64823000774812E-01 7.19668156297408E-01 -1.10847640187475E-01 6.65154521030089E-01 - 0.11139668268043 8.00799140526973E-01 4.65824355014337E-01 5.49667441756624E-02 2.88693761658972E-01 1.43385253589595E-01 3.10412943331476E-01 6.75209953901349E-01 - 0.94969478302442 -3.34497106599860E-02 3.77467446393131E-01 -3.95121738356003E-01 2.17473507349719E-01 6.35794097030873E-01 -6.36050758544775E-02 3.15507297688048E-01 - 0.04203085963030 -4.54183739544762E-01 6.42633889617375E-01 6.11287837368821E-01 7.39364231419050E-02 8.22617581712195E-02 9.41938513238379E-01 -4.43168748990808E-02 - -Sr DZVP-MOLOPT-SCAN-GTH-q10 DZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 15.72822083687552 5.45893238317751E-03 2.20046069268328E-02 -1.34290989900533E-02 2.30712863924787E-02 -5.82756648298795E-04 5.39407807914309E-04 - 2.15632690249944 -1.16877446173175E-02 -4.37114524842102E-01 3.64502262253603E-01 -2.23573251825907E-01 7.90552184650443E-03 -1.23227452197995E-02 - 0.35329669749656 -3.88783462616604E-01 1.89721824127401E-01 -5.78050524530969E-01 7.19668156297408E-01 -1.10847640187475E-01 6.65154521030089E-01 - 0.11139668268043 8.00799140526973E-01 4.65824355014337E-01 5.49667441756624E-02 1.43385253589595E-01 3.10412943331476E-01 6.75209953901349E-01 - 0.94969478302442 -3.34497106599860E-02 3.77467446393131E-01 -3.95121738356003E-01 6.35794097030873E-01 -6.36050758544775E-02 3.15507297688048E-01 - 0.04203085963030 -4.54183739544762E-01 6.42633889617375E-01 6.11287837368821E-01 8.22617581712195E-02 9.41938513238379E-01 -4.43168748990808E-02 - - -############################################################################################################################# -# Yttrium -############################################################################################################################# - -Y TZV2P-MOLOPT-SCAN-GTH-q11 TZV2P-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 7 4 3 3 2 - 7.30075309160031 6.64846930547255E-02 -7.32976712762990E-03 -1.59000156890130E-02 2.28386215205213E-02 -3.37993275290036E-02 -6.61863248013874E-03 -2.19535469381096E-02 -1.26823448095432E-02 4.26385660871606E-02 1.84490638600362E-01 5.23694853358844E-02 9.22087986846428E-02 - 2.59443827532178 -5.78912262076652E-01 1.19837219995283E-01 1.37736793333255E-02 -1.30663930786781E-01 2.21730435509925E-01 4.97177647941534E-02 6.13658968191454E-02 2.21364140986650E-03 -5.80853311915189E-02 -2.33191708016261E-01 -5.71450828274485E-02 -8.92322831049742E-02 - 1.11842087479371 3.33652132923443E-01 -9.20589590809284E-02 9.33417986826018E-02 2.77141763754356E-01 -5.31590100235698E-01 -1.51933290354061E-01 3.72732188096966E-01 3.12512739447756E-01 5.53245303129842E-02 5.78421717864458E-02 -1.07016888808374E-01 6.89971284031195E-02 - 0.49006550587034 5.00839635591144E-01 -4.09243249147531E-01 4.93745379918664E-01 -2.94561854848828E-01 -7.22653968157983E-01 -2.59650606561302E-01 1.60915343508347E-02 7.37953141411479E-01 -3.20764624202223E-01 -3.98983638956853E-01 -7.81513959364265E-01 -2.54906948667697E-01 - 0.19841226360873 3.82063213868832E-01 -1.75025688857935E-02 -6.71512558572937E-01 3.93850785580790E-01 -2.39061662003516E-01 -9.98768413828227E-03 -8.84797435393551E-01 5.95357212834320E-01 4.21350310737515E-01 4.84500258051662E-01 -5.94698424196276E-01 4.81908358780622E-01 - 0.06875433589320 3.62786692636022E-01 5.92105743405437E-01 -2.30786861265477E-01 -6.63264896871289E-01 -2.91092200897098E-01 9.37936353380382E-01 4.31069656299011E-03 -2.44333755410594E-02 8.15618110726492E-01 -5.56458386791880E-01 1.32839924954414E-01 5.37103229151374E-01 - 0.03731891095999 1.43839522655334E-01 6.77299693641196E-01 4.92816996493060E-01 4.73066936368675E-01 -5.46925900016347E-02 1.64796294058964E-01 2.71438691382121E-01 -5.04777770058144E-02 2.14681886252204E-01 4.52398866384428E-01 2.15065557316002E-02 6.26962068918519E-01 - -Y TZVP-MOLOPT-SCAN-GTH-q11 TZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 7 4 3 3 1 - 7.30075309160031 6.64846930547255E-02 -7.32976712762990E-03 -1.59000156890130E-02 2.28386215205213E-02 -3.37993275290036E-02 -6.61863248013874E-03 -2.19535469381096E-02 -1.26823448095432E-02 4.26385660871606E-02 1.84490638600362E-01 5.23694853358844E-02 - 2.59443827532178 -5.78912262076652E-01 1.19837219995283E-01 1.37736793333255E-02 -1.30663930786781E-01 2.21730435509925E-01 4.97177647941534E-02 6.13658968191454E-02 2.21364140986650E-03 -5.80853311915189E-02 -2.33191708016261E-01 -5.71450828274485E-02 - 1.11842087479371 3.33652132923443E-01 -9.20589590809284E-02 9.33417986826018E-02 2.77141763754356E-01 -5.31590100235698E-01 -1.51933290354061E-01 3.72732188096966E-01 3.12512739447756E-01 5.53245303129842E-02 5.78421717864458E-02 -1.07016888808374E-01 - 0.49006550587034 5.00839635591144E-01 -4.09243249147531E-01 4.93745379918664E-01 -2.94561854848828E-01 -7.22653968157983E-01 -2.59650606561302E-01 1.60915343508347E-02 7.37953141411479E-01 -3.20764624202223E-01 -3.98983638956853E-01 -7.81513959364265E-01 - 0.19841226360873 3.82063213868832E-01 -1.75025688857935E-02 -6.71512558572937E-01 3.93850785580790E-01 -2.39061662003516E-01 -9.98768413828227E-03 -8.84797435393551E-01 5.95357212834320E-01 4.21350310737515E-01 4.84500258051662E-01 -5.94698424196276E-01 - 0.06875433589320 3.62786692636022E-01 5.92105743405437E-01 -2.30786861265477E-01 -6.63264896871289E-01 -2.91092200897098E-01 9.37936353380382E-01 4.31069656299011E-03 -2.44333755410594E-02 8.15618110726492E-01 -5.56458386791880E-01 1.32839924954414E-01 - 0.03731891095999 1.43839522655334E-01 6.77299693641196E-01 4.92816996493060E-01 4.73066936368675E-01 -5.46925900016347E-02 1.64796294058964E-01 2.71438691382121E-01 -5.04777770058144E-02 2.14681886252204E-01 4.52398866384428E-01 2.15065557316002E-02 - -Y DZVP-MOLOPT-SCAN-GTH-q11 DZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 7 3 2 2 1 - 7.30075309160031 6.64846930547255E-02 -7.32976712762990E-03 -1.59000156890130E-02 -3.37993275290036E-02 -6.61863248013874E-03 -1.26823448095432E-02 4.26385660871606E-02 5.23694853358844E-02 - 2.59443827532178 -5.78912262076652E-01 1.19837219995283E-01 1.37736793333255E-02 2.21730435509925E-01 4.97177647941534E-02 2.21364140986650E-03 -5.80853311915189E-02 -5.71450828274485E-02 - 1.11842087479371 3.33652132923443E-01 -9.20589590809284E-02 9.33417986826018E-02 -5.31590100235698E-01 -1.51933290354061E-01 3.12512739447756E-01 5.53245303129842E-02 -1.07016888808374E-01 - 0.49006550587034 5.00839635591144E-01 -4.09243249147531E-01 4.93745379918664E-01 -7.22653968157983E-01 -2.59650606561302E-01 7.37953141411479E-01 -3.20764624202223E-01 -7.81513959364265E-01 - 0.19841226360873 3.82063213868832E-01 -1.75025688857935E-02 -6.71512558572937E-01 -2.39061662003516E-01 -9.98768413828227E-03 5.95357212834320E-01 4.21350310737515E-01 -5.94698424196276E-01 - 0.06875433589320 3.62786692636022E-01 5.92105743405437E-01 -2.30786861265477E-01 -2.91092200897098E-01 9.37936353380382E-01 -2.44333755410594E-02 8.15618110726492E-01 1.32839924954414E-01 - 0.03731891095999 1.43839522655334E-01 6.77299693641196E-01 4.92816996493060E-01 -5.46925900016347E-02 1.64796294058964E-01 -5.04777770058144E-02 2.14681886252204E-01 2.15065557316002E-02 - -############################################################################################################################# -# Zirconium -############################################################################################################################# - -Zr TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 7 4 3 3 2 - 8.06907232045079 -6.69357268214760E-02 -1.44858920126809E-02 -6.45930186077934E-03 1.62082544460352E-02 -1.76044016390902E-02 -4.73176332196835E-03 -1.42307307918906E-02 -5.83445813754845E-04 -4.82364448517184E-04 1.05119660695920E-03 2.84628555895495E-03 3.94841549685124E-04 - 2.68725728225241 5.95889254491225E-01 1.87706291919230E-01 -9.06371023666511E-02 -1.32123760304611E-01 2.83621685200014E-01 9.47018049969988E-02 3.53536323278973E-02 -3.85932096128953E-02 1.26802271600436E-02 1.03992939883224E-02 -9.32856948957794E-03 -8.43010313630251E-03 - 1.39994735196549 -2.75121016696266E-01 -1.07086652998972E-01 1.54401806263193E-01 2.31631441678006E-01 -4.75907657322589E-01 -2.05266290318045E-01 3.33774416556826E-01 3.03222496001107E-01 -4.94747802029701E-02 -2.10936900209987E-01 -1.24573371378654E-01 -5.32229806082047E-02 - 0.57828592072588 -3.42311669148165E-01 -3.84616052415471E-01 6.27863686712666E-01 -2.85491343258379E-01 -7.26675059518489E-01 -2.51616685573837E-01 6.01644926303479E-02 7.01559075320593E-01 -3.00016787046754E-01 -4.18182117789653E-01 -6.95712435754949E-01 -3.81833713547619E-01 - 0.23153624971709 -4.44248659482830E-01 -1.60129694221915E-01 -5.54751805941304E-01 4.49300836828014E-01 -2.11089548241868E-01 -8.26423198239117E-02 -9.20069458877724E-01 6.32369933821988E-01 1.89798750616407E-01 6.49226025015095E-01 -7.05983451173245E-01 3.44217306664656E-01 - 0.09108504406172 -4.68553376423085E-01 4.53308033517282E-01 -2.95650455362646E-01 -6.82250129494332E-01 -3.42214237039328E-01 9.26319853723600E-01 -2.50618738058406E-02 1.20349642081540E-01 8.86022134861331E-01 -4.30725268228440E-01 -9.46469679977958E-03 6.70625979073867E-01 - 0.04193215927591 -1.75121712485967E-01 7.57647514123447E-01 4.22530127059613E-01 4.24011428421559E-01 -5.50881375015911E-02 1.43755861507243E-01 1.90700217574150E-01 -2.33151576243075E-03 2.93806677218099E-01 4.16534994824731E-01 -4.32243509271108E-02 5.32047318364281E-01 - -Zr TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 7 4 3 3 1 - 8.06907232045079 -6.69357268214760E-02 -1.44858920126809E-02 -6.45930186077934E-03 1.62082544460352E-02 -1.76044016390902E-02 -4.73176332196835E-03 -1.42307307918906E-02 -5.83445813754845E-04 -4.82364448517184E-04 1.05119660695920E-03 2.84628555895495E-03 - 2.68725728225241 5.95889254491225E-01 1.87706291919230E-01 -9.06371023666511E-02 -1.32123760304611E-01 2.83621685200014E-01 9.47018049969988E-02 3.53536323278973E-02 -3.85932096128953E-02 1.26802271600436E-02 1.03992939883224E-02 -9.32856948957794E-03 - 1.39994735196549 -2.75121016696266E-01 -1.07086652998972E-01 1.54401806263193E-01 2.31631441678006E-01 -4.75907657322589E-01 -2.05266290318045E-01 3.33774416556826E-01 3.03222496001107E-01 -4.94747802029701E-02 -2.10936900209987E-01 -1.24573371378654E-01 - 0.57828592072588 -3.42311669148165E-01 -3.84616052415471E-01 6.27863686712666E-01 -2.85491343258379E-01 -7.26675059518489E-01 -2.51616685573837E-01 6.01644926303479E-02 7.01559075320593E-01 -3.00016787046754E-01 -4.18182117789653E-01 -6.95712435754949E-01 - 0.23153624971709 -4.44248659482830E-01 -1.60129694221915E-01 -5.54751805941304E-01 4.49300836828014E-01 -2.11089548241868E-01 -8.26423198239117E-02 -9.20069458877724E-01 6.32369933821988E-01 1.89798750616407E-01 6.49226025015095E-01 -7.05983451173245E-01 - 0.09108504406172 -4.68553376423085E-01 4.53308033517282E-01 -2.95650455362646E-01 -6.82250129494332E-01 -3.42214237039328E-01 9.26319853723600E-01 -2.50618738058406E-02 1.20349642081540E-01 8.86022134861331E-01 -4.30725268228440E-01 -9.46469679977958E-03 - 0.04193215927591 -1.75121712485967E-01 7.57647514123447E-01 4.22530127059613E-01 4.24011428421559E-01 -5.50881375015911E-02 1.43755861507243E-01 1.90700217574150E-01 -2.33151576243075E-03 2.93806677218099E-01 4.16534994824731E-01 -4.32243509271108E-02 - -Zr DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 7 3 2 2 1 - 8.06907232045079 -6.69357268214760E-02 -1.44858920126809E-02 -6.45930186077934E-03 -1.76044016390902E-02 -4.73176332196835E-03 -5.83445813754845E-04 -4.82364448517184E-04 2.84628555895495E-03 - 2.68725728225241 5.95889254491225E-01 1.87706291919230E-01 -9.06371023666511E-02 2.83621685200014E-01 9.47018049969988E-02 -3.85932096128953E-02 1.26802271600436E-02 -9.32856948957794E-03 - 1.39994735196549 -2.75121016696266E-01 -1.07086652998972E-01 1.54401806263193E-01 -4.75907657322589E-01 -2.05266290318045E-01 3.03222496001107E-01 -4.94747802029701E-02 -1.24573371378654E-01 - 0.57828592072588 -3.42311669148165E-01 -3.84616052415471E-01 6.27863686712666E-01 -7.26675059518489E-01 -2.51616685573837E-01 7.01559075320593E-01 -3.00016787046754E-01 -6.95712435754949E-01 - 0.23153624971709 -4.44248659482830E-01 -1.60129694221915E-01 -5.54751805941304E-01 -2.11089548241868E-01 -8.26423198239117E-02 6.32369933821988E-01 1.89798750616407E-01 -7.05983451173245E-01 - 0.09108504406172 -4.68553376423085E-01 4.53308033517282E-01 -2.95650455362646E-01 -3.42214237039328E-01 9.26319853723600E-01 1.20349642081540E-01 8.86022134861331E-01 -9.46469679977958E-03 - 0.04193215927591 -1.75121712485967E-01 7.57647514123447E-01 4.22530127059613E-01 -5.50881375015911E-02 1.43755861507243E-01 -2.33151576243075E-03 2.93806677218099E-01 -4.32243509271108E-02 - -############################################################################################################################# -# Niobium -############################################################################################################################# - -Nb TZV2P-MOLOPT-SCAN-GTH-q13 TZV2P-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 1.96999324611125 -6.58859760939717E-04 -6.49040928067094E-01 -1.55248923950853E-01 9.15496926369619E-02 6.74713875723188E-01 3.18872151265046E-01 -9.39327198548989E-02 6.22502096639446E-01 -5.92448133690539E-02 -1.41897005370571E-01 5.66198114737992E-01 1.05105070608443E-01 - 1.88374699392928 2.94606893436124E-01 1.95254087328833E-01 7.21838955085915E-01 4.12253299063685E-01 -5.57621641162023E-01 2.32151311440654E-01 1.38858556728519E-01 -7.03239408231437E-01 1.87225740699177E-01 -1.61359844996119E-01 -7.81930311768840E-01 -7.59029906046305E-04 - 1.69404813323849 4.85464421100011E-03 4.18696635295974E-01 -6.24280849266694E-01 3.31381210258925E-01 -1.95216551625947E-01 -6.42515488421946E-01 1.67085449721660E-01 -2.54763229980166E-02 -1.14967983863399E-01 -4.10935800795008E-01 2.03265296811383E-01 -1.85076040737046E-01 - 0.55999440608532 1.38036968567720E-01 2.60947384046672E-01 -1.41758302023731E-01 5.48670656551341E-01 -2.11684807283104E-01 -1.64012583902089E-01 -6.73337495910103E-01 -2.30674147363146E-01 2.38067721000727E-01 3.69731463608062E-01 -1.32751738254926E-01 -4.51762028227406E-01 - 0.19323512411150 -9.39417945333330E-01 3.97970287118475E-02 1.92078147736384E-01 2.77839377603787E-01 2.23775124720144E-01 -4.17385299939688E-01 -5.23020472795701E-01 -2.39177005955744E-01 -7.03716189513050E-01 -4.41250701462144E-01 -9.47746858143944E-02 8.59825259189395E-01 - 0.05887530413058 1.07807680466907E-01 -5.43725575940590E-01 -9.01680915897625E-02 5.77596879812190E-01 3.17527991061638E-01 -4.80093272810513E-01 4.65879382988041E-01 -8.29471453193145E-02 -6.29544455642053E-01 6.73466013390479E-01 -9.09045848606003E-03 1.06352248038509E-01 - -Nb TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 1.96999324611125 -6.58859760939717E-04 -6.49040928067094E-01 -1.55248923950853E-01 9.15496926369619E-02 6.74713875723188E-01 3.18872151265046E-01 -9.39327198548989E-02 6.22502096639446E-01 -5.92448133690539E-02 -1.41897005370571E-01 5.66198114737992E-01 - 1.88374699392928 2.94606893436124E-01 1.95254087328833E-01 7.21838955085915E-01 4.12253299063685E-01 -5.57621641162023E-01 2.32151311440654E-01 1.38858556728519E-01 -7.03239408231437E-01 1.87225740699177E-01 -1.61359844996119E-01 -7.81930311768840E-01 - 1.69404813323849 4.85464421100011E-03 4.18696635295974E-01 -6.24280849266694E-01 3.31381210258925E-01 -1.95216551625947E-01 -6.42515488421946E-01 1.67085449721660E-01 -2.54763229980166E-02 -1.14967983863399E-01 -4.10935800795008E-01 2.03265296811383E-01 - 0.55999440608532 1.38036968567720E-01 2.60947384046672E-01 -1.41758302023731E-01 5.48670656551341E-01 -2.11684807283104E-01 -1.64012583902089E-01 -6.73337495910103E-01 -2.30674147363146E-01 2.38067721000727E-01 3.69731463608062E-01 -1.32751738254926E-01 - 0.19323512411150 -9.39417945333330E-01 3.97970287118475E-02 1.92078147736384E-01 2.77839377603787E-01 2.23775124720144E-01 -4.17385299939688E-01 -5.23020472795701E-01 -2.39177005955744E-01 -7.03716189513050E-01 -4.41250701462144E-01 -9.47746858143944E-02 - 0.05887530413058 1.07807680466907E-01 -5.43725575940590E-01 -9.01680915897625E-02 5.77596879812190E-01 3.17527991061638E-01 -4.80093272810513E-01 4.65879382988041E-01 -8.29471453193145E-02 -6.29544455642053E-01 6.73466013390479E-01 -9.09045848606003E-03 - -Nb DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 1.96999324611125 -6.58859760939717E-04 -6.49040928067094E-01 -1.55248923950853E-01 6.74713875723188E-01 3.18872151265046E-01 6.22502096639446E-01 -5.92448133690539E-02 5.66198114737992E-01 - 1.88374699392928 2.94606893436124E-01 1.95254087328833E-01 7.21838955085915E-01 -5.57621641162023E-01 2.32151311440654E-01 -7.03239408231437E-01 1.87225740699177E-01 -7.81930311768840E-01 - 1.69404813323849 4.85464421100011E-03 4.18696635295974E-01 -6.24280849266694E-01 -1.95216551625947E-01 -6.42515488421946E-01 -2.54763229980166E-02 -1.14967983863399E-01 2.03265296811383E-01 - 0.55999440608532 1.38036968567720E-01 2.60947384046672E-01 -1.41758302023731E-01 -2.11684807283104E-01 -1.64012583902089E-01 -2.30674147363146E-01 2.38067721000727E-01 -1.32751738254926E-01 - 0.19323512411150 -9.39417945333330E-01 3.97970287118475E-02 1.92078147736384E-01 2.23775124720144E-01 -4.17385299939688E-01 -2.39177005955744E-01 -7.03716189513050E-01 -9.47746858143944E-02 - 0.05887530413058 1.07807680466907E-01 -5.43725575940590E-01 -9.01680915897625E-02 3.17527991061638E-01 -4.80093272810513E-01 -8.29471453193145E-02 -6.29544455642053E-01 -9.09045848606003E-03 - -############################################################################################################################# -# Molybdan -############################################################################################################################# - -Mo TZV2P-MOLOPT-SCAN-GTH-q14 TZV2P-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 2.52517342290853 -1.47392905449054E-01 -4.32758513186789E-01 4.80229488719234E-01 -7.13738052174824E-02 5.04911773369184E-01 4.12554006255811E-01 -3.23997206743360E-02 -7.90043663843245E-01 3.97531168979268E-02 1.32771096697084E-03 9.28299768752571E-02 1.25170921958240E-02 - 2.30325797589419 3.84330836627276E-01 1.71320328987393E-01 6.12022274626445E-01 5.56292981886483E-01 -4.71630836411877E-01 -4.51857087313782E-01 9.31467290160467E-02 3.58836503662069E-01 5.26965046504037E-01 -1.15346264605669E-01 -1.15692213361379E-01 -2.08373142640351E-02 - 1.08739560793488 7.47828778928755E-01 2.50132725542253E-01 -1.63705631102534E-01 -3.15397857564064E-02 -1.93960507018289E-01 -2.12956819104789E-01 1.23413175053876E-01 4.67816083993388E-01 -1.49661830712825E-01 -9.98803033537696E-02 -1.99797156695257E-01 -3.71549332462674E-01 - 0.49449961830120 2.52953105360456E-02 3.48882451532829E-01 -3.46780232868249E-01 -7.11215783779727E-02 -2.76745526780927E-01 -7.70657404446080E-02 -3.90818312969754E-01 -1.51616223653437E-01 7.49661710380660E-01 -3.05425359689531E-01 -6.97946554706690E-01 -1.75660904297549E-01 - 0.17166938870429 4.58799644447440E-01 -3.36886131571758E-01 1.76413209991163E-01 -6.81497884193909E-01 -5.66613101481131E-01 6.59659163325307E-01 -3.85856762713991E-01 7.22748823111352E-02 3.61705015346936E-01 6.13520110261755E-01 -6.60310259301945E-01 1.36723594978962E-01 - 0.06094332573465 2.45316714404827E-01 -6.96844174202436E-01 -4.65436020633677E-01 4.63628617619009E-01 -2.95582955551413E-01 3.73074279003574E-01 8.20620946669235E-01 -2.08483327836341E-03 7.42001869916833E-02 7.12057459331753E-01 -1.22229176431142E-01 9.01005065225030E-01 - -Mo TZVP-MOLOPT-SCAN-GTH-q14 TZVP-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 2.52517342290853 -1.47392905449054E-01 -4.32758513186789E-01 4.80229488719234E-01 -7.13738052174824E-02 5.04911773369184E-01 4.12554006255811E-01 -3.23997206743360E-02 -7.90043663843245E-01 3.97531168979268E-02 1.32771096697084E-03 9.28299768752571E-02 - 2.30325797589419 3.84330836627276E-01 1.71320328987393E-01 6.12022274626445E-01 5.56292981886483E-01 -4.71630836411877E-01 -4.51857087313782E-01 9.31467290160467E-02 3.58836503662069E-01 5.26965046504037E-01 -1.15346264605669E-01 -1.15692213361379E-01 - 1.08739560793488 7.47828778928755E-01 2.50132725542253E-01 -1.63705631102534E-01 -3.15397857564064E-02 -1.93960507018289E-01 -2.12956819104789E-01 1.23413175053876E-01 4.67816083993388E-01 -1.49661830712825E-01 -9.98803033537696E-02 -1.99797156695257E-01 - 0.49449961830120 2.52953105360456E-02 3.48882451532829E-01 -3.46780232868249E-01 -7.11215783779727E-02 -2.76745526780927E-01 -7.70657404446080E-02 -3.90818312969754E-01 -1.51616223653437E-01 7.49661710380660E-01 -3.05425359689531E-01 -6.97946554706690E-01 - 0.17166938870429 4.58799644447440E-01 -3.36886131571758E-01 1.76413209991163E-01 -6.81497884193909E-01 -5.66613101481131E-01 6.59659163325307E-01 -3.85856762713991E-01 7.22748823111352E-02 3.61705015346936E-01 6.13520110261755E-01 -6.60310259301945E-01 - 0.06094332573465 2.45316714404827E-01 -6.96844174202436E-01 -4.65436020633677E-01 4.63628617619009E-01 -2.95582955551413E-01 3.73074279003574E-01 8.20620946669235E-01 -2.08483327836341E-03 7.42001869916833E-02 7.12057459331753E-01 -1.22229176431142E-01 - -Mo DZVP-MOLOPT-SCAN-GTH-q14 DZVP-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 2.52517342290853 -1.47392905449054E-01 -4.32758513186789E-01 4.80229488719234E-01 5.04911773369184E-01 4.12554006255811E-01 -7.90043663843245E-01 3.97531168979268E-02 9.28299768752571E-02 - 2.30325797589419 3.84330836627276E-01 1.71320328987393E-01 6.12022274626445E-01 -4.71630836411877E-01 -4.51857087313782E-01 3.58836503662069E-01 5.26965046504037E-01 -1.15692213361379E-01 - 1.08739560793488 7.47828778928755E-01 2.50132725542253E-01 -1.63705631102534E-01 -1.93960507018289E-01 -2.12956819104789E-01 4.67816083993388E-01 -1.49661830712825E-01 -1.99797156695257E-01 - 0.49449961830120 2.52953105360456E-02 3.48882451532829E-01 -3.46780232868249E-01 -2.76745526780927E-01 -7.70657404446080E-02 -1.51616223653437E-01 7.49661710380660E-01 -6.97946554706690E-01 - 0.17166938870429 4.58799644447440E-01 -3.36886131571758E-01 1.76413209991163E-01 -5.66613101481131E-01 6.59659163325307E-01 7.22748823111352E-02 3.61705015346936E-01 -6.60310259301945E-01 - 0.06094332573465 2.45316714404827E-01 -6.96844174202436E-01 -4.65436020633677E-01 -2.95582955551413E-01 3.73074279003574E-01 -2.08483327836341E-03 7.42001869916833E-02 -1.22229176431142E-01 - -############################################################################################################################# -# Technetium -############################################################################################################################# -Tc TZV2P-MOLOPT-SCAN-GTH-q15 TZV2P-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 7 4 3 3 2 - 5.46243498053131 9.24282052426559E-03 -1.05031378635002E-01 -8.98517496444539E-02 -4.20885395137657E-02 -5.31527572118436E-02 -1.84412104499101E-03 -2.18611946062236E-02 -7.63961726333996E-03 2.99885618435169E-02 -2.84838922598674E-02 7.69821334278489E-05 -3.42486644906110E-02 - 3.39596463051860 -7.54988999713328E-03 4.63037759407181E-01 4.41245725186489E-01 1.18106337447269E-01 3.49681313108033E-01 1.29119079831049E-01 2.69301099112933E-02 -1.03337777183755E-01 -6.87917662397994E-02 4.69639019983700E-02 3.76632577636082E-02 6.43504042173026E-02 - 1.97130454975348 -9.10227845726799E-02 -4.04437050410585E-02 -1.86842480284612E-01 -5.20473721759604E-02 -3.99031561970339E-01 -2.57516436036632E-01 5.71724242045897E-02 4.19209148036982E-01 2.86004922593010E-02 -3.19642147942610E-02 -1.00257498362476E-01 -4.53536836926690E-02 - 0.91906613176881 -2.50188524632556E-01 -4.12564444336430E-01 -5.31770505458487E-01 -2.09636703880664E-01 -5.81630394891647E-01 -4.50375175865970E-01 2.71448465254114E-01 5.73385792013808E-01 -1.85344131287612E-01 7.00464085614761E-01 -3.14754839727296E-01 7.38763519078950E-01 - 0.43981356672768 1.10504823132305E-01 -5.08619005895852E-02 -3.07180339097027E-01 9.41608354763038E-01 -4.60764317847771E-01 1.58307274784149E-01 -5.84464503888265E-01 6.65855850245112E-01 -4.63807398629486E-02 -6.56877669738459E-01 -8.20870998684056E-01 8.32571208159662E-02 - 0.17270938042696 7.12612974596305E-01 -5.88230758070005E-01 3.20075756962461E-01 -2.28544510497273E-02 -3.71984849218392E-01 7.46351392703284E-01 -6.66980830291414E-02 1.86511977662573E-01 8.47290520694131E-01 2.17304450153092E-01 -4.63587541579271E-01 -6.20437950820496E-01 - 0.06108395172644 -6.39491639321510E-01 -5.04100159874936E-01 5.31724213529102E-01 2.24664976441987E-01 -1.63404942715226E-01 3.63415401346898E-01 7.58812566703526E-01 -8.12688910737146E-02 4.89025095887284E-01 -1.63100939512666E-01 -2.67711185917590E-02 -2.34483606519454E-01 - -Tc TZVP-MOLOPT-SCAN-GTH-q15 TZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 7 4 3 3 1 - 5.46243498053131 9.24282052426559E-03 -1.05031378635002E-01 -8.98517496444539E-02 -4.20885395137657E-02 -5.31527572118436E-02 -1.84412104499101E-03 -2.18611946062236E-02 -7.63961726333996E-03 2.99885618435169E-02 -2.84838922598674E-02 7.69821334278489E-05 - 3.39596463051860 -7.54988999713328E-03 4.63037759407181E-01 4.41245725186489E-01 1.18106337447269E-01 3.49681313108033E-01 1.29119079831049E-01 2.69301099112933E-02 -1.03337777183755E-01 -6.87917662397994E-02 4.69639019983700E-02 3.76632577636082E-02 - 1.97130454975348 -9.10227845726799E-02 -4.04437050410585E-02 -1.86842480284612E-01 -5.20473721759604E-02 -3.99031561970339E-01 -2.57516436036632E-01 5.71724242045897E-02 4.19209148036982E-01 2.86004922593010E-02 -3.19642147942610E-02 -1.00257498362476E-01 - 0.91906613176881 -2.50188524632556E-01 -4.12564444336430E-01 -5.31770505458487E-01 -2.09636703880664E-01 -5.81630394891647E-01 -4.50375175865970E-01 2.71448465254114E-01 5.73385792013808E-01 -1.85344131287612E-01 7.00464085614761E-01 -3.14754839727296E-01 - 0.43981356672768 1.10504823132305E-01 -5.08619005895852E-02 -3.07180339097027E-01 9.41608354763038E-01 -4.60764317847771E-01 1.58307274784149E-01 -5.84464503888265E-01 6.65855850245112E-01 -4.63807398629486E-02 -6.56877669738459E-01 -8.20870998684056E-01 - 0.17270938042696 7.12612974596305E-01 -5.88230758070005E-01 3.20075756962461E-01 -2.28544510497273E-02 -3.71984849218392E-01 7.46351392703284E-01 -6.66980830291414E-02 1.86511977662573E-01 8.47290520694131E-01 2.17304450153092E-01 -4.63587541579271E-01 - 0.06108395172644 -6.39491639321510E-01 -5.04100159874936E-01 5.31724213529102E-01 2.24664976441987E-01 -1.63404942715226E-01 3.63415401346898E-01 7.58812566703526E-01 -8.12688910737146E-02 4.89025095887284E-01 -1.63100939512666E-01 -2.67711185917590E-02 - -Tc DZVP-MOLOPT-SCAN-GTH-q15 DZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 7 3 2 2 1 - 5.46243498053131 9.24282052426559E-03 -1.05031378635002E-01 -8.98517496444539E-02 -5.31527572118436E-02 -1.84412104499101E-03 -7.63961726333996E-03 2.99885618435169E-02 7.69821334278489E-05 - 3.39596463051860 -7.54988999713328E-03 4.63037759407181E-01 4.41245725186489E-01 3.49681313108033E-01 1.29119079831049E-01 -1.03337777183755E-01 -6.87917662397994E-02 3.76632577636082E-02 - 1.97130454975348 -9.10227845726799E-02 -4.04437050410585E-02 -1.86842480284612E-01 -3.99031561970339E-01 -2.57516436036632E-01 4.19209148036982E-01 2.86004922593010E-02 -1.00257498362476E-01 - 0.91906613176881 -2.50188524632556E-01 -4.12564444336430E-01 -5.31770505458487E-01 -5.81630394891647E-01 -4.50375175865970E-01 5.73385792013808E-01 -1.85344131287612E-01 -3.14754839727296E-01 - 0.43981356672768 1.10504823132305E-01 -5.08619005895852E-02 -3.07180339097027E-01 -4.60764317847771E-01 1.58307274784149E-01 6.65855850245112E-01 -4.63807398629486E-02 -8.20870998684056E-01 - 0.17270938042696 7.12612974596305E-01 -5.88230758070005E-01 3.20075756962461E-01 -3.71984849218392E-01 7.46351392703284E-01 1.86511977662573E-01 8.47290520694131E-01 -4.63587541579271E-01 - 0.06108395172644 -6.39491639321510E-01 -5.04100159874936E-01 5.31724213529102E-01 -1.63404942715226E-01 3.63415401346898E-01 -8.12688910737146E-02 4.89025095887284E-01 -2.67711185917590E-02 - -############################################################################################################################# -# Ruthenium -############################################################################################################################# -Ru TZV2P-MOLOPT-SCAN-GTH-q16 TZV2P-MOLOPT-MGGA-GTH-q16 - 1 - 1 0 3 7 4 3 3 2 - 5.14754445845480 -3.15190192284814E-02 2.03857208980018E-01 3.50847272552724E-01 -1.89778543647297E-01 3.35674275463351E-01 1.74688619089343E-01 1.92759206996231E-02 5.54327100269539E-02 6.32110219791097E-02 1.09112418441660E-02 -1.11721070576795E-01 2.12033681572904E-01 - 4.23949716538764 3.38070760788549E-02 -3.71588099006287E-01 -6.05212914878980E-01 5.44217767863364E-01 -2.23468000659803E-01 4.79849334170430E-01 -6.06567666242672E-02 -4.62480850779190E-02 -1.55380813549664E-01 -3.02727449501837E-02 1.00369299493062E-01 -2.25675630729024E-01 - 1.89899570503970 4.66200321021669E-02 7.12651651930719E-02 -3.10184669265042E-03 1.46084576217162E-01 4.26533577389737E-01 -1.23804482729248E-01 -6.98951408671738E-02 -1.18732054641433E-01 4.48805482787586E-01 1.80325561253912E-02 7.51256347800806E-02 -4.12709148625217E-03 - 0.91363027535225 3.16428607306364E-01 4.84764535076772E-01 3.17874727763051E-01 6.94280972264173E-01 4.71025955740184E-01 -6.02301465148852E-01 -1.27667712167850E-01 -2.63097131082931E-01 4.99030603405495E-01 -6.29449309103297E-02 3.81958936926256E-01 3.02168199259808E-01 - 0.43798404374529 -8.96392891281538E-02 1.54428725718013E-01 4.34999942274128E-02 2.21592349350714E-01 6.53899558652440E-01 5.64516590152081E-01 2.07581782516166E-01 -2.75903469565527E-01 6.12984741581714E-01 1.28311782043676E-01 8.66417884976147E-01 -2.60260552840026E-01 - 0.17442054473107 -7.25337707190276E-01 -3.67313991588079E-01 4.58197320001669E-01 3.38739787134953E-01 -7.66151062866106E-02 -2.04344510683646E-01 9.08358548238630E-01 8.55592057428050E-01 3.75697498237750E-01 -3.28306724555001E-01 2.73151956674469E-01 6.27618496418553E-01 - 0.06528425049003 6.01176472004164E-01 -6.49246752046031E-01 4.44671250980056E-01 2.44241883650977E-02 1.15750824731392E-02 2.64242008218271E-02 3.26434329545892E-01 3.21419406461384E-01 6.71145391956609E-02 9.32967335713111E-01 -2.48187986790455E-02 5.92578300002932E-01 - -Ru TZVP-MOLOPT-SCAN-GTH-q16 TZVP-MOLOPT-MGGA-GTH-q16 - 1 - 1 0 3 7 4 3 3 1 - 5.14754445845480 -3.15190192284814E-02 2.03857208980018E-01 3.50847272552724E-01 -1.89778543647297E-01 3.35674275463351E-01 1.74688619089343E-01 1.92759206996231E-02 5.54327100269539E-02 6.32110219791097E-02 1.09112418441660E-02 -1.11721070576795E-01 - 4.23949716538764 3.38070760788549E-02 -3.71588099006287E-01 -6.05212914878980E-01 5.44217767863364E-01 -2.23468000659803E-01 4.79849334170430E-01 -6.06567666242672E-02 -4.62480850779190E-02 -1.55380813549664E-01 -3.02727449501837E-02 1.00369299493062E-01 - 1.89899570503970 4.66200321021669E-02 7.12651651930719E-02 -3.10184669265042E-03 1.46084576217162E-01 4.26533577389737E-01 -1.23804482729248E-01 -6.98951408671738E-02 -1.18732054641433E-01 4.48805482787586E-01 1.80325561253912E-02 7.51256347800806E-02 - 0.91363027535225 3.16428607306364E-01 4.84764535076772E-01 3.17874727763051E-01 6.94280972264173E-01 4.71025955740184E-01 -6.02301465148852E-01 -1.27667712167850E-01 -2.63097131082931E-01 4.99030603405495E-01 -6.29449309103297E-02 3.81958936926256E-01 - 0.43798404374529 -8.96392891281538E-02 1.54428725718013E-01 4.34999942274128E-02 2.21592349350714E-01 6.53899558652440E-01 5.64516590152081E-01 2.07581782516166E-01 -2.75903469565527E-01 6.12984741581714E-01 1.28311782043676E-01 8.66417884976147E-01 - 0.17442054473107 -7.25337707190276E-01 -3.67313991588079E-01 4.58197320001669E-01 3.38739787134953E-01 -7.66151062866106E-02 -2.04344510683646E-01 9.08358548238630E-01 8.55592057428050E-01 3.75697498237750E-01 -3.28306724555001E-01 2.73151956674469E-01 - 0.06528425049003 6.01176472004164E-01 -6.49246752046031E-01 4.44671250980056E-01 2.44241883650977E-02 1.15750824731392E-02 2.64242008218271E-02 3.26434329545892E-01 3.21419406461384E-01 6.71145391956609E-02 9.32967335713111E-01 -2.48187986790455E-02 - -Ru DZVP-MOLOPT-SCAN-GTH-q16 DZVP-MOLOPT-MGGA-GTH-q16 - 1 - 1 0 3 7 3 2 2 1 - 5.14754445845480 -3.15190192284814E-02 2.03857208980018E-01 3.50847272552724E-01 3.35674275463351E-01 1.74688619089343E-01 5.54327100269539E-02 6.32110219791097E-02 -1.11721070576795E-01 - 4.23949716538764 3.38070760788549E-02 -3.71588099006287E-01 -6.05212914878980E-01 -2.23468000659803E-01 4.79849334170430E-01 -4.62480850779190E-02 -1.55380813549664E-01 1.00369299493062E-01 - 1.89899570503970 4.66200321021669E-02 7.12651651930719E-02 -3.10184669265042E-03 4.26533577389737E-01 -1.23804482729248E-01 -1.18732054641433E-01 4.48805482787586E-01 7.51256347800806E-02 - 0.91363027535225 3.16428607306364E-01 4.84764535076772E-01 3.17874727763051E-01 4.71025955740184E-01 -6.02301465148852E-01 -2.63097131082931E-01 4.99030603405495E-01 3.81958936926256E-01 - 0.43798404374529 -8.96392891281538E-02 1.54428725718013E-01 4.34999942274128E-02 6.53899558652440E-01 5.64516590152081E-01 -2.75903469565527E-01 6.12984741581714E-01 8.66417884976147E-01 - 0.17442054473107 -7.25337707190276E-01 -3.67313991588079E-01 4.58197320001669E-01 -7.66151062866106E-02 -2.04344510683646E-01 8.55592057428050E-01 3.75697498237750E-01 2.73151956674469E-01 - 0.06528425049003 6.01176472004164E-01 -6.49246752046031E-01 4.44671250980056E-01 1.15750824731392E-02 2.64242008218271E-02 3.21419406461384E-01 6.71145391956609E-02 -2.48187986790455E-02 - -############################################################################################################################# -# Rhodium -############################################################################################################################# -Rh TZV2P-MOLOPT-SCAN-GTH-q17 TZV2P-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 7 4 3 3 2 - 5.00580886104184 5.40175242781498E-01 1.47787413359300E-01 1.10459108123033E-01 -1.98691024965305E-01 2.11926264351490E-01 3.82456713341673E-01 -1.18694094325733E-02 2.87169225743511E-01 3.09274241508744E-01 -1.15451634570929E-02 2.30362096906970E-01 -1.97914370807680E-01 - 4.58119119676744 -7.11594388689476E-01 -1.83950653862064E-01 -1.70667612946217E-01 2.47268891995396E-01 -3.32387308785431E-01 -5.10921514300274E-01 1.09015063062511E-02 5.29722284002531E-01 -4.76166458179030E-02 4.09591281468169E-02 -2.67784926390131E-01 2.08867016923565E-01 - 1.97580607835969 5.61343661085913E-02 -1.00125320613851E-02 7.83009428941421E-02 -1.09206336086659E-02 2.89070689297284E-01 1.94697433280994E-01 4.93592976848480E-02 -7.52102719932042E-01 1.72888532005335E-01 -1.49624351963647E-01 1.20485464252071E-01 1.95028043556609E-01 - 0.90873041842646 2.64482051564546E-01 -1.90962155216920E-01 3.80952489567066E-01 8.52821899140317E-01 5.50236927865458E-01 2.62256028234245E-01 1.74768146725847E-01 2.19409534015782E-01 7.04299803979859E-01 -4.03971302538636E-01 2.34639869723594E-01 8.69541983501569E-01 - 0.38519739091550 1.30142395038690E-01 3.31602810637893E-02 -2.57807106896217E-01 2.34959055295715E-01 -1.83725958968260E-01 3.76485361822843E-01 -6.53556994050180E-01 -1.51011121007567E-01 5.54131894760454E-01 1.74498943329171E-01 7.81769622568930E-01 2.86083707733460E-02 - 0.13500564216110 1.01636322433478E-01 6.28506159026930E-01 -6.22238474833761E-01 3.41000173118840E-01 -6.18383989939427E-01 5.57502707667979E-01 1.22414063169129E-01 -1.65685254549201E-02 2.62726818106873E-01 8.24480414279814E-01 4.40972195384882E-01 -3.35188746472995E-01 - 0.05417158652562 -3.18551919456136E-01 7.15286408159627E-01 5.94785919830660E-01 2.16481875768170E-02 -2.05254496239585E-01 1.82894114310948E-01 7.24319046807804E-01 -7.08646365289624E-03 8.11803251056364E-03 3.19985881396177E-01 -5.63045937595966E-03 9.94753114267395E-02 - -Rh TZVP-MOLOPT-SCAN-GTH-q17 TZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 7 4 3 3 1 - 5.00580886104184 5.40175242781498E-01 1.47787413359300E-01 1.10459108123033E-01 -1.98691024965305E-01 2.11926264351490E-01 3.82456713341673E-01 -1.18694094325733E-02 2.87169225743511E-01 3.09274241508744E-01 -1.15451634570929E-02 2.30362096906970E-01 - 4.58119119676744 -7.11594388689476E-01 -1.83950653862064E-01 -1.70667612946217E-01 2.47268891995396E-01 -3.32387308785431E-01 -5.10921514300274E-01 1.09015063062511E-02 5.29722284002531E-01 -4.76166458179030E-02 4.09591281468169E-02 -2.67784926390131E-01 - 1.97580607835969 5.61343661085913E-02 -1.00125320613851E-02 7.83009428941421E-02 -1.09206336086659E-02 2.89070689297284E-01 1.94697433280994E-01 4.93592976848480E-02 -7.52102719932042E-01 1.72888532005335E-01 -1.49624351963647E-01 1.20485464252071E-01 - 0.90873041842646 2.64482051564546E-01 -1.90962155216920E-01 3.80952489567066E-01 8.52821899140317E-01 5.50236927865458E-01 2.62256028234245E-01 1.74768146725847E-01 2.19409534015782E-01 7.04299803979859E-01 -4.03971302538636E-01 2.34639869723594E-01 - 0.38519739091550 1.30142395038690E-01 3.31602810637893E-02 -2.57807106896217E-01 2.34959055295715E-01 -1.83725958968260E-01 3.76485361822843E-01 -6.53556994050180E-01 -1.51011121007567E-01 5.54131894760454E-01 1.74498943329171E-01 7.81769622568930E-01 - 0.13500564216110 1.01636322433478E-01 6.28506159026930E-01 -6.22238474833761E-01 3.41000173118840E-01 -6.18383989939427E-01 5.57502707667979E-01 1.22414063169129E-01 -1.65685254549201E-02 2.62726818106873E-01 8.24480414279814E-01 4.40972195384882E-01 - 0.05417158652562 -3.18551919456136E-01 7.15286408159627E-01 5.94785919830660E-01 2.16481875768170E-02 -2.05254496239585E-01 1.82894114310948E-01 7.24319046807804E-01 -7.08646365289624E-03 8.11803251056364E-03 3.19985881396177E-01 -5.63045937595966E-03 - -Rh DZVP-MOLOPT-SCAN-GTH-q17 DZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 7 3 2 2 1 - 5.00580886104184 5.40175242781498E-01 1.47787413359300E-01 1.10459108123033E-01 2.11926264351490E-01 3.82456713341673E-01 2.87169225743511E-01 3.09274241508744E-01 2.30362096906970E-01 - 4.58119119676744 -7.11594388689476E-01 -1.83950653862064E-01 -1.70667612946217E-01 -3.32387308785431E-01 -5.10921514300274E-01 5.29722284002531E-01 -4.76166458179030E-02 -2.67784926390131E-01 - 1.97580607835969 5.61343661085913E-02 -1.00125320613851E-02 7.83009428941421E-02 2.89070689297284E-01 1.94697433280994E-01 -7.52102719932042E-01 1.72888532005335E-01 1.20485464252071E-01 - 0.90873041842646 2.64482051564546E-01 -1.90962155216920E-01 3.80952489567066E-01 5.50236927865458E-01 2.62256028234245E-01 2.19409534015782E-01 7.04299803979859E-01 2.34639869723594E-01 - 0.38519739091550 1.30142395038690E-01 3.31602810637893E-02 -2.57807106896217E-01 -1.83725958968260E-01 3.76485361822843E-01 -1.51011121007567E-01 5.54131894760454E-01 7.81769622568930E-01 - 0.13500564216110 1.01636322433478E-01 6.28506159026930E-01 -6.22238474833761E-01 -6.18383989939427E-01 5.57502707667979E-01 -1.65685254549201E-02 2.62726818106873E-01 4.40972195384882E-01 - 0.05417158652562 -3.18551919456136E-01 7.15286408159627E-01 5.94785919830660E-01 -2.05254496239585E-01 1.82894114310948E-01 -7.08646365289624E-03 8.11803251056364E-03 -5.63045937595966E-03 - -############################################################################################################################# -# Palladium -############################################################################################################################# -Pd TZV2P-MOLOPT-SCAN-GTH-q18 TZV2P-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 7 4 3 3 2 - 5.90961010423119 2.23639624031300E-01 2.41560202003441E-01 8.24612559206287E-02 -4.24587577017347E-01 5.33779875731047E-02 1.47783217733397E-01 -5.78528986367536E-02 1.15780613587876E-01 2.20492414425534E-02 -1.05009807319148E-01 4.00924599706057E-02 -8.16041392424923E-02 - 4.73167297352569 -4.85029326206233E-01 -4.68313929898830E-01 -1.13622273095567E-01 5.01385243652052E-01 -1.58609852804862E-01 -3.42220845071669E-01 7.77259893804160E-02 -1.38731818381524E-01 -1.13607783986934E-01 8.22380740407038E-02 -6.65363166907293E-02 1.04877445688057E-01 - 2.11758590295130 1.36998913131291E-01 5.99256234443955E-02 -7.24841612556271E-02 1.85868900684468E-01 2.69558765147873E-01 4.08023055972218E-01 1.06233301447052E-02 6.39006523147568E-02 5.05951958976173E-01 7.67676026589543E-02 9.24789633998735E-02 1.28257405863963E-01 - 0.98244508468289 6.53498114116242E-01 1.97611612799654E-01 -1.55107112916756E-01 6.43386565725237E-01 4.80518678334119E-01 5.75392791758467E-01 1.94447579353310E-01 -4.77969171386686E-01 7.33068316902249E-01 2.24728523252047E-01 2.42641575940281E-01 7.57366033982106E-01 - 0.41635101496535 8.72739143932432E-02 2.65919323174628E-02 -6.25054828260444E-02 1.03900865762005E-01 -8.55452007554733E-02 3.05723129968431E-01 -5.12078377892340E-01 6.17875861250567E-01 4.19335668250480E-01 -3.90271788124379E-01 6.64635128454513E-01 2.97941806975787E-01 - 0.15981362652492 -2.71297480255050E-01 4.65896746543219E-01 7.76829969482696E-01 3.23308228765147E-01 -6.94453168749031E-01 4.46466010755957E-01 -2.93791832692568E-01 5.00524852449121E-01 1.18370361650967E-01 1.83433458097234E-01 6.74725616701533E-01 -5.37921133477888E-01 - 0.06641562034283 -4.33225489790441E-01 6.79648727438194E-01 -5.86179335484016E-01 6.72391626940172E-02 -4.22907072513557E-01 2.65869900109534E-01 7.77271567968833E-01 3.20179328014942E-01 -5.81086495042340E-02 8.60147524212279E-01 1.71882833230742E-01 -1.18994739671841E-01 - -Pd TZVP-MOLOPT-SCAN-GTH-q18 TZVP-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 7 4 3 3 1 - 5.90961010423119 2.23639624031300E-01 2.41560202003441E-01 8.24612559206287E-02 -4.24587577017347E-01 5.33779875731047E-02 1.47783217733397E-01 -5.78528986367536E-02 1.15780613587876E-01 2.20492414425534E-02 -1.05009807319148E-01 4.00924599706057E-02 - 4.73167297352569 -4.85029326206233E-01 -4.68313929898830E-01 -1.13622273095567E-01 5.01385243652052E-01 -1.58609852804862E-01 -3.42220845071669E-01 7.77259893804160E-02 -1.38731818381524E-01 -1.13607783986934E-01 8.22380740407038E-02 -6.65363166907293E-02 - 2.11758590295130 1.36998913131291E-01 5.99256234443955E-02 -7.24841612556271E-02 1.85868900684468E-01 2.69558765147873E-01 4.08023055972218E-01 1.06233301447052E-02 6.39006523147568E-02 5.05951958976173E-01 7.67676026589543E-02 9.24789633998735E-02 - 0.98244508468289 6.53498114116242E-01 1.97611612799654E-01 -1.55107112916756E-01 6.43386565725237E-01 4.80518678334119E-01 5.75392791758467E-01 1.94447579353310E-01 -4.77969171386686E-01 7.33068316902249E-01 2.24728523252047E-01 2.42641575940281E-01 - 0.41635101496535 8.72739143932432E-02 2.65919323174628E-02 -6.25054828260444E-02 1.03900865762005E-01 -8.55452007554733E-02 3.05723129968431E-01 -5.12078377892340E-01 6.17875861250567E-01 4.19335668250480E-01 -3.90271788124379E-01 6.64635128454513E-01 - 0.15981362652492 -2.71297480255050E-01 4.65896746543219E-01 7.76829969482696E-01 3.23308228765147E-01 -6.94453168749031E-01 4.46466010755957E-01 -2.93791832692568E-01 5.00524852449121E-01 1.18370361650967E-01 1.83433458097234E-01 6.74725616701533E-01 - 0.06641562034283 -4.33225489790441E-01 6.79648727438194E-01 -5.86179335484016E-01 6.72391626940172E-02 -4.22907072513557E-01 2.65869900109534E-01 7.77271567968833E-01 3.20179328014942E-01 -5.81086495042340E-02 8.60147524212279E-01 1.71882833230742E-01 - -Pd DZVP-MOLOPT-SCAN-GTH-q18 DZVP-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 7 3 2 2 1 - 5.90961010423119 2.23639624031300E-01 2.41560202003441E-01 -4.24587577017347E-01 5.33779875731047E-02 1.47783217733397E-01 1.15780613587876E-01 2.20492414425534E-02 4.00924599706057E-02 - 4.73167297352569 -4.85029326206233E-01 -4.68313929898830E-01 5.01385243652052E-01 -1.58609852804862E-01 -3.42220845071669E-01 -1.38731818381524E-01 -1.13607783986934E-01 -6.65363166907293E-02 - 2.11758590295130 1.36998913131291E-01 5.99256234443955E-02 1.85868900684468E-01 2.69558765147873E-01 4.08023055972218E-01 6.39006523147568E-02 5.05951958976173E-01 9.24789633998735E-02 - 0.98244508468289 6.53498114116242E-01 1.97611612799654E-01 6.43386565725237E-01 4.80518678334119E-01 5.75392791758467E-01 -4.77969171386686E-01 7.33068316902249E-01 2.42641575940281E-01 - 0.41635101496535 8.72739143932432E-02 2.65919323174628E-02 1.03900865762005E-01 -8.55452007554733E-02 3.05723129968431E-01 6.17875861250567E-01 4.19335668250480E-01 6.64635128454513E-01 - 0.15981362652492 -2.71297480255050E-01 4.65896746543219E-01 3.23308228765147E-01 -6.94453168749031E-01 4.46466010755957E-01 5.00524852449121E-01 1.18370361650967E-01 6.74725616701533E-01 - 0.06641562034283 -4.33225489790441E-01 6.79648727438194E-01 6.72391626940172E-02 -4.22907072513557E-01 2.65869900109534E-01 3.20179328014942E-01 -5.81086495042340E-02 1.71882833230742E-01 - -############################################################################################################################# -# Silver -############################################################################################################################# - -Ag TZV2P-MOLOPT-SCAN-GTH-q11 TZV2P-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 2 - 2.52629594450425 6.56710904855403E-02 -1.94934175341438E-02 7.12428121144422E-01 -5.57124560599985E-02 -6.71950195878551E-02 -6.95157986262446E-01 -3.64402657869280E-01 -3.25458105585998E-02 -4.40527470695278E-02 -1.58235929759274E-02 6.84212143009890E-03 - 1.18772155219709 -1.73237674111671E-01 1.00552563984242E-01 -6.54836375854260E-01 8.09415150093289E-02 2.04079306837501E-01 6.55074666560002E-01 -6.65615590378613E-01 -2.01117770174987E-01 5.52789328252175E-01 -3.32608407131555E-02 -1.24818637122331E-01 - 0.47573413409042 -4.01519636385667E-01 5.01204916209337E-02 2.29531602306957E-01 3.56897172516933E-01 2.92717106878055E-01 -2.75916796089713E-01 -5.78976733788421E-01 1.90165986303692E-02 -7.69998594323773E-01 -6.06044930721304E-01 -6.01406502781534E-01 - 0.17884277037511 7.71193786267121E-01 -4.69552224366047E-01 -1.02040699176152E-01 -1.05011450844398E-01 -9.00933915497017E-01 1.05501320348464E-01 -2.86881540291577E-01 1.97012483957822E-01 3.08520985814378E-01 -3.05751574483290E-01 -4.10791002042619E-01 - 0.05321673615010 4.57949933685466E-01 8.75510041896498E-01 2.32041443438246E-02 9.23006823825659E-01 -2.37636784003377E-01 1.92859639935908E-02 -8.15568044638724E-02 9.58810128688796E-01 6.63346070891755E-02 -7.33395423375675E-01 6.73746587564023E-01 - -Ag TZVP-MOLOPT-SCAN-GTH-q11 TZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 1 - 2.52629594450425 6.56710904855403E-02 -1.94934175341438E-02 7.12428121144422E-01 -5.57124560599985E-02 -6.71950195878551E-02 -6.95157986262446E-01 -3.64402657869280E-01 -3.25458105585998E-02 -4.40527470695278E-02 -1.58235929759274E-02 - 1.18772155219709 -1.73237674111671E-01 1.00552563984242E-01 -6.54836375854260E-01 8.09415150093289E-02 2.04079306837501E-01 6.55074666560002E-01 -6.65615590378613E-01 -2.01117770174987E-01 5.52789328252175E-01 -3.32608407131555E-02 - 0.47573413409042 -4.01519636385667E-01 5.01204916209337E-02 2.29531602306957E-01 3.56897172516933E-01 2.92717106878055E-01 -2.75916796089713E-01 -5.78976733788421E-01 1.90165986303692E-02 -7.69998594323773E-01 -6.06044930721304E-01 - 0.17884277037511 7.71193786267121E-01 -4.69552224366047E-01 -1.02040699176152E-01 -1.05011450844398E-01 -9.00933915497017E-01 1.05501320348464E-01 -2.86881540291577E-01 1.97012483957822E-01 3.08520985814378E-01 -3.05751574483290E-01 - 0.05321673615010 4.57949933685466E-01 8.75510041896498E-01 2.32041443438246E-02 9.23006823825659E-01 -2.37636784003377E-01 1.92859639935908E-02 -8.15568044638724E-02 9.58810128688796E-01 6.63346070891755E-02 -7.33395423375675E-01 - -Ag DZVP-MOLOPT-SCAN-GTH-q11 DZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 2 2 2 1 - 2.52629594450425 6.56710904855403E-02 -1.94934175341438E-02 -5.57124560599985E-02 -6.71950195878551E-02 -3.64402657869280E-01 -3.25458105585998E-02 -1.58235929759274E-02 - 1.18772155219709 -1.73237674111671E-01 1.00552563984242E-01 8.09415150093289E-02 2.04079306837501E-01 -6.65615590378613E-01 -2.01117770174987E-01 -3.32608407131555E-02 - 0.47573413409042 -4.01519636385667E-01 5.01204916209337E-02 3.56897172516933E-01 2.92717106878055E-01 -5.78976733788421E-01 1.90165986303692E-02 -6.06044930721304E-01 - 0.17884277037511 7.71193786267121E-01 -4.69552224366047E-01 -1.05011450844398E-01 -9.00933915497017E-01 -2.86881540291577E-01 1.97012483957822E-01 -3.05751574483290E-01 - 0.05321673615010 4.57949933685466E-01 8.75510041896498E-01 9.23006823825659E-01 -2.37636784003377E-01 -8.15568044638724E-02 9.58810128688796E-01 -7.33395423375675E-01 - -############################################################################################################################# -# Cadmium -############################################################################################################################# - -Cd TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 3 3 3 2 - 2.53386478912573 6.42490710045332E-02 -4.44727676570463E-03 1.47794207492966E-01 2.08658729580014E-02 -2.97459000932328E-02 -1.04480809146089E-01 -4.68266413482618E-01 -2.85889149216821E-02 -2.59670766334757E-02 -2.30376587282262E-02 2.94215643775012E-03 - 1.20606035702092 -1.71271353305671E-01 -3.18855956596546E-02 -3.58651490446782E-01 -1.15116342917349E-01 9.80960412161312E-02 3.83033649497223E-01 -6.72686659310235E-01 -3.80135993746751E-01 4.22926811152224E-01 2.57181141933955E-03 -1.02987175347942E-01 - 0.52595740462524 -4.27225077326518E-01 2.25244974714209E-01 8.30587146207728E-01 1.81546001241156E-01 2.89521064609280E-01 -8.63978347341567E-01 -5.20024348413545E-01 2.28166593767086E-01 -3.47823483796332E-01 -5.82747033625907E-01 -1.40824148676420E-01 - 0.22237264752353 7.11663739226245E-01 -4.93491093644658E-01 3.99562648692548E-01 -7.78269745988424E-02 -9.44412501382053E-01 -2.45268209674266E-01 -2.38797804059399E-01 5.47658268414899E-01 -4.63849394114636E-01 -8.10351797317448E-01 3.21763683549791E-02 - 0.07659796790482 5.26831696071684E-01 8.39461001106182E-01 -8.14221177391427E-04 9.73291762215818E-01 -1.17281407333681E-01 1.89087028960562E-01 -2.77400472897540E-02 7.09006154223848E-01 6.95931883907463E-01 -5.65553839252615E-02 9.84133235846851E-01 - -Cd TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 3 3 3 1 - 2.53386478912573 6.42490710045332E-02 -4.44727676570463E-03 1.47794207492966E-01 2.08658729580014E-02 -2.97459000932328E-02 -1.04480809146089E-01 -4.68266413482618E-01 -2.85889149216821E-02 -2.59670766334757E-02 -2.30376587282262E-02 - 1.20606035702092 -1.71271353305671E-01 -3.18855956596546E-02 -3.58651490446782E-01 -1.15116342917349E-01 9.80960412161312E-02 3.83033649497223E-01 -6.72686659310235E-01 -3.80135993746751E-01 4.22926811152224E-01 2.57181141933955E-03 - 0.52595740462524 -4.27225077326518E-01 2.25244974714209E-01 8.30587146207728E-01 1.81546001241156E-01 2.89521064609280E-01 -8.63978347341567E-01 -5.20024348413545E-01 2.28166593767086E-01 -3.47823483796332E-01 -5.82747033625907E-01 - 0.22237264752353 7.11663739226245E-01 -4.93491093644658E-01 3.99562648692548E-01 -7.78269745988424E-02 -9.44412501382053E-01 -2.45268209674266E-01 -2.38797804059399E-01 5.47658268414899E-01 -4.63849394114636E-01 -8.10351797317448E-01 - 0.07659796790482 5.26831696071684E-01 8.39461001106182E-01 -8.14221177391427E-04 9.73291762215818E-01 -1.17281407333681E-01 1.89087028960562E-01 -2.77400472897540E-02 7.09006154223848E-01 6.95931883907463E-01 -5.65553839252615E-02 - -Cd DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 2 2 2 1 - 2.53386478912573 6.42490710045332E-02 -4.44727676570463E-03 2.08658729580014E-02 -2.97459000932328E-02 -4.68266413482618E-01 -2.85889149216821E-02 -2.30376587282262E-02 - 1.20606035702092 -1.71271353305671E-01 -3.18855956596546E-02 -1.15116342917349E-01 9.80960412161312E-02 -6.72686659310235E-01 -3.80135993746751E-01 2.57181141933955E-03 - 0.52595740462524 -4.27225077326518E-01 2.25244974714209E-01 1.81546001241156E-01 2.89521064609280E-01 -5.20024348413545E-01 2.28166593767086E-01 -5.82747033625907E-01 - 0.22237264752353 7.11663739226245E-01 -4.93491093644658E-01 -7.78269745988424E-02 -9.44412501382053E-01 -2.38797804059399E-01 5.47658268414899E-01 -8.10351797317448E-01 - 0.07659796790482 5.26831696071684E-01 8.39461001106182E-01 9.73291762215818E-01 -1.17281407333681E-01 -2.77400472897540E-02 7.09006154223848E-01 -5.65553839252615E-02 - -############################################################################################################################# -# Indium -############################################################################################################################# - -In TZV2P-MOLOPT-SCAN-GTH-q13 TZV2P-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 2.85705036722393 -3.26967006360513E-02 -2.73301745820271E-02 3.16380078215135E-01 1.76225779042405E-02 -2.27254317628753E-02 3.33954744593407E-01 3.09070941140907E-01 -3.48730630603045E-01 5.96077267432888E-02 1.18656832715002E-01 1.47941746841679E-01 - 1.47813968814632 7.69569882491844E-02 -3.94705577557386E-02 -5.26388188589765E-01 -4.12502522353044E-02 1.07764137197402E-01 -8.42809145453211E-01 5.23048309558978E-01 -3.26092239160655E-01 -1.36711565131919E-01 -3.47233359205263E-01 -3.36241310750865E-01 - 0.73600297689376 1.43302540515710E-01 6.25095574277251E-01 -5.59239533709751E-01 -1.76265850519177E-01 -4.55297123416273E-01 3.15666057049296E-01 2.28393897385949E-01 -6.09826958033476E-01 4.26554374161790E-01 6.74959298437653E-01 3.45775100648531E-01 - 0.32947277879700 7.38463321583171E-03 -6.53142204260571E-01 -2.19019842194330E-01 3.23985793840032E-01 7.97903261636827E-01 2.57974485202690E-01 5.01099985473680E-01 1.32394828658114E-01 -7.07670218407900E-01 1.08381677339876E-01 -7.20984690847933E-01 - 0.12378043600657 -8.16181336800449E-01 -1.64314447454365E-01 -3.88530006619567E-01 8.61814928187636E-01 -3.78752223564654E-01 -9.85479442845809E-02 2.19163588816522E-01 1.63473998954557E-01 2.39187803164937E-01 5.22771823718893E-01 -3.11637568268197E-01 - 0.04773240867833 -5.53413427972050E-01 3.91607817871618E-01 3.33384174248331E-01 3.45291827766120E-01 -2.17281639422484E-02 4.73220983539477E-02 5.28770245704093E-01 5.96581713685916E-01 4.87647710494747E-01 -3.53189082645884E-01 3.58549441310772E-01 - -In TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 2.85705036722393 -3.26967006360513E-02 -2.73301745820271E-02 3.16380078215135E-01 1.76225779042405E-02 -2.27254317628753E-02 3.33954744593407E-01 3.09070941140907E-01 -3.48730630603045E-01 5.96077267432888E-02 1.18656832715002E-01 - 1.47813968814632 7.69569882491844E-02 -3.94705577557386E-02 -5.26388188589765E-01 -4.12502522353044E-02 1.07764137197402E-01 -8.42809145453211E-01 5.23048309558978E-01 -3.26092239160655E-01 -1.36711565131919E-01 -3.47233359205263E-01 - 0.73600297689376 1.43302540515710E-01 6.25095574277251E-01 -5.59239533709751E-01 -1.76265850519177E-01 -4.55297123416273E-01 3.15666057049296E-01 2.28393897385949E-01 -6.09826958033476E-01 4.26554374161790E-01 6.74959298437653E-01 - 0.32947277879700 7.38463321583171E-03 -6.53142204260571E-01 -2.19019842194330E-01 3.23985793840032E-01 7.97903261636827E-01 2.57974485202690E-01 5.01099985473680E-01 1.32394828658114E-01 -7.07670218407900E-01 1.08381677339876E-01 - 0.12378043600657 -8.16181336800449E-01 -1.64314447454365E-01 -3.88530006619567E-01 8.61814928187636E-01 -3.78752223564654E-01 -9.85479442845809E-02 2.19163588816522E-01 1.63473998954557E-01 2.39187803164937E-01 5.22771823718893E-01 - 0.04773240867833 -5.53413427972050E-01 3.91607817871618E-01 3.33384174248331E-01 3.45291827766120E-01 -2.17281639422484E-02 4.73220983539477E-02 5.28770245704093E-01 5.96581713685916E-01 4.87647710494747E-01 -3.53189082645884E-01 - -In DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.85705036722393 -3.26967006360513E-02 -2.73301745820271E-02 1.76225779042405E-02 -2.27254317628753E-02 3.09070941140907E-01 -3.48730630603045E-01 1.18656832715002E-01 - 1.47813968814632 7.69569882491844E-02 -3.94705577557386E-02 -4.12502522353044E-02 1.07764137197402E-01 5.23048309558978E-01 -3.26092239160655E-01 -3.47233359205263E-01 - 0.73600297689376 1.43302540515710E-01 6.25095574277251E-01 -1.76265850519177E-01 -4.55297123416273E-01 2.28393897385949E-01 -6.09826958033476E-01 6.74959298437653E-01 - 0.32947277879700 7.38463321583171E-03 -6.53142204260571E-01 3.23985793840032E-01 7.97903261636827E-01 5.01099985473680E-01 1.32394828658114E-01 1.08381677339876E-01 - 0.12378043600657 -8.16181336800449E-01 -1.64314447454365E-01 8.61814928187636E-01 -3.78752223564654E-01 2.19163588816522E-01 1.63473998954557E-01 5.22771823718893E-01 - 0.04773240867833 -5.53413427972050E-01 3.91607817871618E-01 3.45291827766120E-01 -2.17281639422484E-02 5.28770245704093E-01 5.96581713685916E-01 -3.53189082645884E-01 - -############################################################################################################################# -# Tin -############################################################################################################################# - -Sn TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 0.60471998519913 7.07695428513792E-01 -1.21584311949397E-01 -9.55482294480709E-02 6.84428397759033E-01 -6.47501923766879E-02 -2.21472756440741E-01 6.48567730927370E-01 9.97410625493002E-02 -6.10331013368553E-01 - 0.56390136660932 -6.97812861414712E-01 -9.16755568195010E-02 5.71020468534052E-02 -7.25621107006298E-01 -2.86926004815841E-02 -1.20260396179188E-01 -7.42213141576114E-01 -1.24649963603806E-01 7.65622998776310E-01 - 0.16141540324017 -7.24627782667921E-02 6.00255806577418E-01 -7.93411626709195E-01 -3.16049953841712E-02 6.94746688379959E-01 -7.06704688286161E-01 -1.61051902425021E-01 7.91390534823247E-01 2.03254588417154E-01 - 0.05998809044893 8.35077042598463E-02 7.85178842073396E-01 5.98421158296697E-01 6.35051310897303E-02 7.15759167772140E-01 6.61101912582111E-01 -5.04166202429239E-02 5.90097558381054E-01 -2.24725447113664E-03 - -Sn TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 0.60471998519913 7.07695428513792E-01 -1.21584311949397E-01 -9.55482294480709E-02 6.84428397759033E-01 -6.47501923766879E-02 -2.21472756440741E-01 6.48567730927370E-01 - 0.56390136660932 -6.97812861414712E-01 -9.16755568195010E-02 5.71020468534052E-02 -7.25621107006298E-01 -2.86926004815841E-02 -1.20260396179188E-01 -7.42213141576114E-01 - 0.16141540324017 -7.24627782667921E-02 6.00255806577418E-01 -7.93411626709195E-01 -3.16049953841712E-02 6.94746688379959E-01 -7.06704688286161E-01 -1.61051902425021E-01 - 0.05998809044893 8.35077042598463E-02 7.85178842073396E-01 5.98421158296697E-01 6.35051310897303E-02 7.15759167772140E-01 6.61101912582111E-01 -5.04166202429239E-02 - -Sn DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 0.60471998519913 7.07695428513792E-01 -1.21584311949397E-01 6.84428397759033E-01 -6.47501923766879E-02 6.48567730927370E-01 - 0.56390136660932 -6.97812861414712E-01 -9.16755568195010E-02 -7.25621107006298E-01 -2.86926004815841E-02 -7.42213141576114E-01 - 0.16141540324017 -7.24627782667921E-02 6.00255806577418E-01 -3.16049953841712E-02 6.94746688379959E-01 -1.61051902425021E-01 - 0.05998809044893 8.35077042598463E-02 7.85178842073396E-01 6.35051310897303E-02 7.15759167772140E-01 -5.04166202429239E-02 - -############################################################################################################################# -# Antimon -############################################################################################################################# - -Sb TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 0.68955647923162 8.14429707826861E-02 -7.16453066382730E-01 4.07543927167799E-01 6.47873722167690E-02 -6.95907742556370E-01 1.70786071617340E-02 6.83635124643102E-01 2.19400702968738E-02 -2.82122724144173E-01 - 0.66431460027541 -6.13662506030131E-03 6.85611510011644E-01 5.48488084360806E-01 1.64453807599170E-02 7.14363784126460E-01 1.07809235098850E-01 -7.14941223633665E-01 -5.55667094438558E-02 5.70945971447667E-01 - 0.20130755013075 -1.65200853669805E-01 1.00697096698280E-01 -7.14450531377986E-01 -5.24595629035825E-01 3.80844114004600E-02 -8.44022393946902E-01 -1.43192519799537E-01 1.64991169089756E-01 7.70615260679912E-01 - 0.07626626215276 -9.82872352998968E-01 -8.05726735740759E-02 1.50430073311735E-01 -8.48723495521017E-01 -6.28201829582073E-02 5.25082554005516E-01 -3.15905900050384E-02 9.84484072110537E-01 2.40745969100645E-02 - -Sb TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 0.68955647923162 8.14429707826861E-02 -7.16453066382730E-01 4.07543927167799E-01 6.47873722167690E-02 -6.95907742556370E-01 1.70786071617340E-02 6.83635124643102E-01 - 0.66431460027541 -6.13662506030131E-03 6.85611510011644E-01 5.48488084360806E-01 1.64453807599170E-02 7.14363784126460E-01 1.07809235098850E-01 -7.14941223633665E-01 - 0.20130755013075 -1.65200853669805E-01 1.00697096698280E-01 -7.14450531377986E-01 -5.24595629035825E-01 3.80844114004600E-02 -8.44022393946902E-01 -1.43192519799537E-01 - 0.07626626215276 -9.82872352998968E-01 -8.05726735740759E-02 1.50430073311735E-01 -8.48723495521017E-01 -6.28201829582073E-02 5.25082554005516E-01 -3.15905900050384E-02 - -Sb DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 0.68955647923162 8.14429707826861E-02 -7.16453066382730E-01 6.47873722167690E-02 -6.95907742556370E-01 6.83635124643102E-01 - 0.66431460027541 -6.13662506030131E-03 6.85611510011644E-01 1.64453807599170E-02 7.14363784126460E-01 -7.14941223633665E-01 - 0.20130755013075 -1.65200853669805E-01 1.00697096698280E-01 -5.24595629035825E-01 3.80844114004600E-02 -1.43192519799537E-01 - 0.07626626215276 -9.82872352998968E-01 -8.05726735740759E-02 -8.48723495521017E-01 -6.28201829582073E-02 -3.15905900050384E-02 - -############################################################################################################################# -# Tellur -############################################################################################################################# - -Te TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.45612323342872 1.53812939327988E-02 6.75422390955316E-01 7.05799023029211E-01 5.10863028112625E-01 -4.08858294585965E-01 -7.55948263478953E-01 -1.51397856184743E-01 2.58660135165125E-01 -6.68492986820578E-01 - 1.41518150507684 -7.94600880134949E-02 -7.26008799520167E-01 6.81198265347646E-01 -2.29771264953001E-01 -5.83887760548675E-01 1.40357707191130E-01 2.21309423544689E-01 -2.23456274971870E-01 6.96117155116749E-01 - 0.29649421229971 -2.32023931376623E-03 1.09934377486077E-01 1.89455412893166E-01 4.54192657388032E-01 6.31122435220304E-01 -5.09065100968592E-02 -8.77701501527194E-01 -4.69372670268244E-01 2.61159327020994E-01 - 0.10802563432263 9.96716673232352E-01 -6.80459364123965E-02 4.38555458733458E-02 6.92772085381834E-01 -3.05932099968772E-01 6.37377803351326E-01 -3.97166089199331E-01 8.14156940679937E-01 -1.82712570396382E-02 - -Te TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.45612323342872 1.53812939327988E-02 6.75422390955316E-01 7.05799023029211E-01 5.10863028112625E-01 -4.08858294585965E-01 -7.55948263478953E-01 -1.51397856184743E-01 - 1.41518150507684 -7.94600880134949E-02 -7.26008799520167E-01 6.81198265347646E-01 -2.29771264953001E-01 -5.83887760548675E-01 1.40357707191130E-01 2.21309423544689E-01 - 0.29649421229971 -2.32023931376623E-03 1.09934377486077E-01 1.89455412893166E-01 4.54192657388032E-01 6.31122435220304E-01 -5.09065100968592E-02 -8.77701501527194E-01 - 0.10802563432263 9.96716673232352E-01 -6.80459364123965E-02 4.38555458733458E-02 6.92772085381834E-01 -3.05932099968772E-01 6.37377803351326E-01 -3.97166089199331E-01 - -Te DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.45612323342872 1.53812939327988E-02 6.75422390955316E-01 5.10863028112625E-01 -4.08858294585965E-01 -1.51397856184743E-01 - 1.41518150507684 -7.94600880134949E-02 -7.26008799520167E-01 -2.29771264953001E-01 -5.83887760548675E-01 2.21309423544689E-01 - 0.29649421229971 -2.32023931376623E-03 1.09934377486077E-01 4.54192657388032E-01 6.31122435220304E-01 -8.77701501527194E-01 - 0.10802563432263 9.96716673232352E-01 -6.80459364123965E-02 6.92772085381834E-01 -3.05932099968772E-01 -3.97166089199331E-01 - -############################################################################################################################# -# Iodine -############################################################################################################################# - -I TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.00341315175671 -2.33371057605448E-01 -7.02257602012109E-01 5.20051268119696E-01 -1.61332567147454E-02 -7.07423354789830E-01 1.29791200961139E-02 7.07177940539371E-01 2.23677435803763E-02 -3.51326232327679E-01 - 1.00195586620763 1.84457732303120E-01 5.20884992027907E-01 1.08404031841287E-01 -1.60395144005578E-02 7.06790060906219E-01 1.30366530941991E-02 -7.06712172776440E-01 1.31938061464582E-02 4.72419059472167E-01 - 0.30519555199604 -2.17056072171355E-02 4.07794357635084E-01 8.37917536304449E-01 7.66289672682178E-01 -3.78104940898697E-05 -6.41828978667206E-01 -1.98943910253746E-02 -6.67001108328941E-02 8.00874071428399E-01 - 0.11100333145992 9.54485285942660E-01 -2.63090948869926E-01 1.25257521774668E-01 6.42092352817109E-01 -7.39760213710998E-05 7.66627125961927E-01 -7.84082073678377E-03 9.97435061917001E-01 1.09502659509122E-01 - -I TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.00341315175671 -2.33371057605448E-01 -7.02257602012109E-01 5.20051268119696E-01 -1.61332567147454E-02 -7.07423354789830E-01 1.29791200961139E-02 7.07177940539371E-01 - 1.00195586620763 1.84457732303120E-01 5.20884992027907E-01 1.08404031841287E-01 -1.60395144005578E-02 7.06790060906219E-01 1.30366530941991E-02 -7.06712172776440E-01 - 0.30519555199604 -2.17056072171355E-02 4.07794357635084E-01 8.37917536304449E-01 7.66289672682178E-01 -3.78104940898697E-05 -6.41828978667206E-01 -1.98943910253746E-02 - 0.11100333145992 9.54485285942660E-01 -2.63090948869926E-01 1.25257521774668E-01 6.42092352817109E-01 -7.39760213710998E-05 7.66627125961927E-01 -7.84082073678377E-03 - -I DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.00341315175671 -2.33371057605448E-01 -7.02257602012109E-01 -1.61332567147454E-02 -7.07423354789830E-01 7.07177940539371E-01 - 1.00195586620763 1.84457732303120E-01 5.20884992027907E-01 -1.60395144005578E-02 7.06790060906219E-01 -7.06712172776440E-01 - 0.30519555199604 -2.17056072171355E-02 4.07794357635084E-01 7.66289672682178E-01 -3.78104940898697E-05 -1.98943910253746E-02 - 0.11100333145992 9.54485285942660E-01 -2.63090948869926E-01 6.42092352817109E-01 -7.39760213710998E-05 -7.84082073678377E-03 - -############################################################################################################################# -# Xenon -############################################################################################################################# - -Xe TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 3 4 3 3 2 1 - 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 6.57783254878040E-01 -6.75424329937173E-01 6.02366602681447E-02 -5.84709311468914E-01 3.66538091049708E-01 1.52049259577109E-01 1.45443798560202E-02 - 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 7.14336328063572E-01 6.86268895099868E-01 -1.86488403820151E-01 -6.82017218191265E-01 -3.93548769815277E-01 -2.13488675286906E-01 9.23129345954241E-02 - 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 -1.16315348552382E-02 2.69846248571973E-01 6.12359664034117E-01 2.76622870545375E-01 -6.19270173644334E-01 7.66869565223738E-01 9.89139533772180E-01 - 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -2.38557136568193E-01 -4.46993053190667E-03 -7.65904211938005E-01 3.41243787728705E-01 -5.72078356189984E-01 -5.85845268069864E-01 -1.13444990413590E-01 - -Xe TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 3 3 1 - 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 6.57783254878040E-01 -6.75424329937173E-01 6.02366602681447E-02 -5.84709311468914E-01 3.66538091049708E-01 - 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 7.14336328063572E-01 6.86268895099868E-01 -1.86488403820151E-01 -6.82017218191265E-01 -3.93548769815277E-01 - 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 -1.16315348552382E-02 2.69846248571973E-01 6.12359664034117E-01 2.76622870545375E-01 -6.19270173644334E-01 - 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -2.38557136568193E-01 -4.46993053190667E-03 -7.65904211938005E-01 3.41243787728705E-01 -5.72078356189984E-01 - -Xe DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 2 2 1 - 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 -6.75424329937173E-01 6.02366602681447E-02 3.66538091049708E-01 - 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 6.86268895099868E-01 -1.86488403820151E-01 -3.93548769815277E-01 - 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 2.69846248571973E-01 6.12359664034117E-01 -6.19270173644334E-01 - 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -4.46993053190667E-03 -7.65904211938005E-01 -5.72078356189984E-01 - -############################################################################################################################# -# Cesium -############################################################################################################################# - -Cs TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 4 3 2 - 2.01393549419747 1.41519314145481E-01 5.44944133840972E-01 1.10043087126804E-01 6.09943224353371E-01 3.92836384015360E-01 1.92584503252791E-01 -1.22983242715055E-01 -2.26282175512487E-01 2.68914669624197E-01 - 1.78167553793084 -1.63121153245048E-01 -7.26347703892210E-01 -1.60056898358402E-01 4.86523124736511E-01 -5.54142249043238E-01 -2.53494570903834E-01 1.69968595472957E-01 3.16685290309224E-01 -2.27573955965321E-01 - 0.58524397863192 -1.25541720753164E-01 1.71778506646070E-01 5.51900916834072E-02 -4.99022061534804E-01 3.32620020798760E-01 1.11774369070693E-01 -5.08962593630941E-01 -2.17077694708240E-01 -6.49665664856356E-02 - 0.24743499306840 -1.74163176074685E-01 1.91797911941507E-01 4.23024806187559E-01 3.55203277496505E-01 5.60363125523582E-01 5.11896259339220E-02 7.19836514163048E-01 -5.77729178700983E-01 -5.13189326217657E-01 - 0.09335429501402 4.07348737823704E-01 2.04035340989746E-01 -7.80149386135492E-01 1.10886355601891E-01 1.27704884373482E-01 8.30045862980415E-02 -4.02844485820519E-01 -6.07368591463490E-01 -1.07121214226741E-01 - 0.03261995253703 8.61009432777102E-01 -2.59865713974253E-01 4.14298576760604E-01 -6.14519492014762E-02 -3.12497192056935E-01 9.36294858951090E-01 1.28431265548153E-01 -3.14191770402089E-01 7.72551681886155E-01 - -Cs TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 4 3 1 - 2.01393549419747 1.41519314145481E-01 5.44944133840972E-01 1.10043087126804E-01 6.09943224353371E-01 3.92836384015360E-01 1.92584503252791E-01 -1.22983242715055E-01 -2.26282175512487E-01 - 1.78167553793084 -1.63121153245048E-01 -7.26347703892210E-01 -1.60056898358402E-01 4.86523124736511E-01 -5.54142249043238E-01 -2.53494570903834E-01 1.69968595472957E-01 3.16685290309224E-01 - 0.58524397863192 -1.25541720753164E-01 1.71778506646070E-01 5.51900916834072E-02 -4.99022061534804E-01 3.32620020798760E-01 1.11774369070693E-01 -5.08962593630941E-01 -2.17077694708240E-01 - 0.24743499306840 -1.74163176074685E-01 1.91797911941507E-01 4.23024806187559E-01 3.55203277496505E-01 5.60363125523582E-01 5.11896259339220E-02 7.19836514163048E-01 -5.77729178700983E-01 - 0.09335429501402 4.07348737823704E-01 2.04035340989746E-01 -7.80149386135492E-01 1.10886355601891E-01 1.27704884373482E-01 8.30045862980415E-02 -4.02844485820519E-01 -6.07368591463490E-01 - 0.03261995253703 8.61009432777102E-01 -2.59865713974253E-01 4.14298576760604E-01 -6.14519492014762E-02 -3.12497192056935E-01 9.36294858951090E-01 1.28431265548153E-01 -3.14191770402089E-01 - -Cs DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 3 2 1 - 2.01393549419747 1.41519314145481E-01 5.44944133840972E-01 1.10043087126804E-01 3.92836384015360E-01 1.92584503252791E-01 -2.26282175512487E-01 - 1.78167553793084 -1.63121153245048E-01 -7.26347703892210E-01 -1.60056898358402E-01 -5.54142249043238E-01 -2.53494570903834E-01 3.16685290309224E-01 - 0.58524397863192 -1.25541720753164E-01 1.71778506646070E-01 5.51900916834072E-02 3.32620020798760E-01 1.11774369070693E-01 -2.17077694708240E-01 - 0.24743499306840 -1.74163176074685E-01 1.91797911941507E-01 4.23024806187559E-01 5.60363125523582E-01 5.11896259339220E-02 -5.77729178700983E-01 - 0.09335429501402 4.07348737823704E-01 2.04035340989746E-01 -7.80149386135492E-01 1.27704884373482E-01 8.30045862980415E-02 -6.07368591463490E-01 - 0.03261995253703 8.61009432777102E-01 -2.59865713974253E-01 4.14298576760604E-01 -3.12497192056935E-01 9.36294858951090E-01 -3.14191770402089E-01 - -############################################################################################################################# -# Barium -############################################################################################################################# - -Ba TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 2.34872240329460 -3.19757441369220E-01 -2.64983708664715E-01 -1.26317305352925E-01 -2.54433811843354E-02 1.93865428147678E-01 1.16160697635641E-01 -5.81608905251080E-01 -8.76105183509310E-02 3.73451532666674E-02 - 1.83030059898137 -3.64364186593174E-02 7.95630024858554E-01 3.08745682164118E-01 2.78957721676032E-01 -3.93155247069001E-01 -2.35683083072038E-01 -4.50177129828863E-01 2.11151995009690E-01 -1.30770037349772E-01 - 0.25458547877095 -3.29892408640940E-01 -2.29404337669739E-01 -2.49024218751298E-01 4.88325394216557E-02 5.63732152532552E-01 3.49246036782344E-01 1.30124278956988E-01 -1.71139908903425E-01 7.55051736379281E-01 - 0.08215759016574 -5.47223523996799E-01 3.32604242218981E-01 -1.22812767924861E-02 -7.50103623044473E-01 -1.17829971353498E-01 4.06685138662172E-01 -5.90419855042477E-01 5.43730330586389E-01 5.65744759778097E-01 - 0.60970705943722 -6.58379330729743E-01 5.16336945793776E-02 -1.39819977008446E-01 5.97063362738051E-01 4.78840225170844E-01 2.42033987220458E-01 -1.66230922642612E-01 -4.50049855072166E-01 3.01672424018151E-01 - 0.03802402600291 -2.33841049556642E-01 -3.61716086435480E-01 8.98335418904542E-01 -3.24076169183370E-03 -4.96869544529965E-01 7.64862163720877E-01 2.56731338692062E-01 6.48276807550736E-01 -1.81115327981221E-02 - -Ba TZVP-MOLOPT-SCAN-GTH-q10 TZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 2.34872240329460 -3.19757441369220E-01 -2.64983708664715E-01 -1.26317305352925E-01 -2.54433811843354E-02 1.93865428147678E-01 1.16160697635641E-01 3.73451532666674E-02 - 1.83030059898137 -3.64364186593174E-02 7.95630024858554E-01 3.08745682164118E-01 2.78957721676032E-01 -3.93155247069001E-01 -2.35683083072038E-01 -1.30770037349772E-01 - 0.25458547877095 -3.29892408640940E-01 -2.29404337669739E-01 -2.49024218751298E-01 4.88325394216557E-02 5.63732152532552E-01 3.49246036782344E-01 7.55051736379281E-01 - 0.08215759016574 -5.47223523996799E-01 3.32604242218981E-01 -1.22812767924861E-02 -7.50103623044473E-01 -1.17829971353498E-01 4.06685138662172E-01 5.65744759778097E-01 - 0.60970705943722 -6.58379330729743E-01 5.16336945793776E-02 -1.39819977008446E-01 5.97063362738051E-01 4.78840225170844E-01 2.42033987220458E-01 3.01672424018151E-01 - 0.03802402600291 -2.33841049556642E-01 -3.61716086435480E-01 8.98335418904542E-01 -3.24076169183370E-03 -4.96869544529965E-01 7.64862163720877E-01 -1.81115327981221E-02 - -Ba DZVP-MOLOPT-SCAN-GTH-q10 DZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 2.34872240329460 -3.19757441369220E-01 -2.64983708664715E-01 -1.26317305352925E-01 1.93865428147678E-01 1.16160697635641E-01 3.73451532666674E-02 - 1.83030059898137 -3.64364186593174E-02 7.95630024858554E-01 3.08745682164118E-01 -3.93155247069001E-01 -2.35683083072038E-01 -1.30770037349772E-01 - 0.25458547877095 -3.29892408640940E-01 -2.29404337669739E-01 -2.49024218751298E-01 5.63732152532552E-01 3.49246036782344E-01 7.55051736379281E-01 - 0.08215759016574 -5.47223523996799E-01 3.32604242218981E-01 -1.22812767924861E-02 -1.17829971353498E-01 4.06685138662172E-01 5.65744759778097E-01 - 0.60970705943722 -6.58379330729743E-01 5.16336945793776E-02 -1.39819977008446E-01 4.78840225170844E-01 2.42033987220458E-01 3.01672424018151E-01 - 0.03802402600291 -2.33841049556642E-01 -3.61716086435480E-01 8.98335418904542E-01 -4.96869544529965E-01 7.64862163720877E-01 -1.81115327981221E-02 - -############################################################################################################################# -# Lanthanides ... -############################################################################################################################# - -############################################################################################################################# -# Hafnium -############################################################################################################################# - -Hf TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 4 3 3 2 - 2.34823818048190 6.90182790925485E-01 -9.21409676392961E-03 1.73504390646044E-01 2.21983918611971E-01 -6.93974615417532E-01 3.88043655934578E-02 5.36864626093849E-02 -6.27850335311026E-01 2.41242508174536E-02 -1.78132594358853E-02 -1.14423950537327E-01 1.44979306848515E-02 - 2.26527948395492 -6.78507654918095E-01 2.42346529745398E-02 -1.71033375758163E-01 1.45785053052689E-01 7.11068169101955E-01 -3.56976503560331E-02 6.96640693164515E-02 6.75438146039406E-01 -4.53790370005857E-02 1.14919216593588E-02 1.42539377477915E-01 -2.59382389593613E-02 - 0.63331306050357 -1.79584691320614E-01 -2.94505127788600E-01 4.95098631486386E-01 7.70953969679960E-01 1.05642504774201E-01 1.73619501652676E-01 8.27052242432952E-02 2.74755786301110E-01 -4.47296014394446E-01 4.17129059918320E-01 -6.28737571811837E-01 -2.78895767453700E-01 - 0.21011063357636 1.62883925557544E-01 1.99737820013646E-01 -7.67484551071406E-01 5.66220849257596E-01 7.89574798315497E-03 -3.29817507771193E-01 -9.30335295656659E-01 2.64579948066767E-01 4.51264487727259E-01 -6.56648287611373E-01 -7.55418135543731E-01 2.55585993323967E-01 - 0.06136471748004 -6.70316549556971E-02 9.34183769382901E-01 3.26325941001235E-01 1.20390135330172E-01 -3.94792400497020E-02 -9.26442971360581E-01 3.46266898096060E-01 6.39841878883232E-02 7.70483874682977E-01 6.27986462651508E-01 2.49437706737989E-02 9.25208067776409E-01 - -Hf TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 4 3 3 1 - 2.34823818048190 6.90182790925485E-01 -9.21409676392961E-03 1.73504390646044E-01 2.21983918611971E-01 -6.93974615417532E-01 3.88043655934578E-02 5.36864626093849E-02 -6.27850335311026E-01 2.41242508174536E-02 -1.78132594358853E-02 -1.14423950537327E-01 - 2.26527948395492 -6.78507654918095E-01 2.42346529745398E-02 -1.71033375758163E-01 1.45785053052689E-01 7.11068169101955E-01 -3.56976503560331E-02 6.96640693164515E-02 6.75438146039406E-01 -4.53790370005857E-02 1.14919216593588E-02 1.42539377477915E-01 - 0.63331306050357 -1.79584691320614E-01 -2.94505127788600E-01 4.95098631486386E-01 7.70953969679960E-01 1.05642504774201E-01 1.73619501652676E-01 8.27052242432952E-02 2.74755786301110E-01 -4.47296014394446E-01 4.17129059918320E-01 -6.28737571811837E-01 - 0.21011063357636 1.62883925557544E-01 1.99737820013646E-01 -7.67484551071406E-01 5.66220849257596E-01 7.89574798315497E-03 -3.29817507771193E-01 -9.30335295656659E-01 2.64579948066767E-01 4.51264487727259E-01 -6.56648287611373E-01 -7.55418135543731E-01 - 0.06136471748004 -6.70316549556971E-02 9.34183769382901E-01 3.26325941001235E-01 1.20390135330172E-01 -3.94792400497020E-02 -9.26442971360581E-01 3.46266898096060E-01 6.39841878883232E-02 7.70483874682977E-01 6.27986462651508E-01 2.49437706737989E-02 - -Hf DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 3 2 2 1 - 2.34823818048190 6.90182790925485E-01 -9.21409676392961E-03 1.73504390646044E-01 -6.93974615417532E-01 3.88043655934578E-02 -6.27850335311026E-01 2.41242508174536E-02 -1.14423950537327E-01 - 2.26527948395492 -6.78507654918095E-01 2.42346529745398E-02 -1.71033375758163E-01 7.11068169101955E-01 -3.56976503560331E-02 6.75438146039406E-01 -4.53790370005857E-02 1.42539377477915E-01 - 0.63331306050357 -1.79584691320614E-01 -2.94505127788600E-01 4.95098631486386E-01 1.05642504774201E-01 1.73619501652676E-01 2.74755786301110E-01 -4.47296014394446E-01 -6.28737571811837E-01 - 0.21011063357636 1.62883925557544E-01 1.99737820013646E-01 -7.67484551071406E-01 7.89574798315497E-03 -3.29817507771193E-01 2.64579948066767E-01 4.51264487727259E-01 -7.55418135543731E-01 - 0.06136471748004 -6.70316549556971E-02 9.34183769382901E-01 3.26325941001235E-01 -3.94792400497020E-02 -9.26442971360581E-01 6.39841878883232E-02 7.70483874682977E-01 2.49437706737989E-02 - -############################################################################################################################# -# Tantal -############################################################################################################################# - -Ta TZV2P-MOLOPT-SCAN-GTH-q13 TZV2P-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 3.27193856145042 3.21891925835221E-01 3.47400586276365E-02 5.80862676671024E-01 -1.42068660724275E-01 6.62703978946596E-01 1.33517834365464E-01 6.27416732679019E-03 -2.60067077899785E-01 -2.50951011610433E-02 -1.77005933484035E-01 -8.06253306804051E-02 -8.77946940523812E-03 - 3.13274316200609 1.04877997554767E-01 1.73064668904413E-01 -6.24098282008147E-01 3.37154832439090E-01 -6.12088311033537E-01 -8.51626413295117E-02 2.77160692366914E-02 2.89577819825082E-01 1.67705689052883E-02 1.72964420943392E-01 9.82389052236913E-02 2.76798734510255E-02 - 1.01424654306962 -7.03152639771513E-01 -3.84861029719512E-01 2.02065368790985E-01 -1.26195488664834E-01 -2.09228088308367E-01 -4.87996866804873E-01 3.22476888789890E-01 4.52966777691605E-01 -4.48274304258702E-02 5.74472823205815E-01 -1.73105877554981E-01 -2.10776777780257E-01 - 0.43559320642888 -2.70808928098224E-01 -3.34149321961654E-01 5.45153910242717E-02 7.02013200097249E-01 -2.19076061734257E-01 -8.87903825630717E-02 -5.15235792356019E-01 7.25425280575073E-01 -2.34787606162870E-01 -1.83789547344000E-01 -8.57875107206852E-01 -3.46071961432778E-01 - 0.16756841059230 -3.41834968108338E-01 3.96352329414831E-02 -4.15453626484004E-01 -5.68663849214024E-01 -2.69604835425913E-01 7.34941448318848E-01 -2.84076560908010E-01 3.33635206727569E-01 6.92216907631502E-01 -5.49370289126822E-01 -4.65288686865898E-01 7.64649725769297E-01 - 0.05534428098593 -4.48078048931221E-01 8.41128417929767E-01 2.38108858220723E-01 1.84436186064267E-01 -1.47356217165282E-01 4.34461397507377E-01 7.40968080516805E-01 -7.60040176578293E-02 6.80286717626556E-01 5.22634548904779E-01 3.79442619968489E-02 5.00274814339357E-01 - -Ta TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 3.27193856145042 3.21891925835221E-01 3.47400586276365E-02 5.80862676671024E-01 -1.42068660724275E-01 6.62703978946596E-01 1.33517834365464E-01 6.27416732679019E-03 -2.60067077899785E-01 -2.50951011610433E-02 -1.77005933484035E-01 -8.06253306804051E-02 - 3.13274316200609 1.04877997554767E-01 1.73064668904413E-01 -6.24098282008147E-01 3.37154832439090E-01 -6.12088311033537E-01 -8.51626413295117E-02 2.77160692366914E-02 2.89577819825082E-01 1.67705689052883E-02 1.72964420943392E-01 9.82389052236913E-02 - 1.01424654306962 -7.03152639771513E-01 -3.84861029719512E-01 2.02065368790985E-01 -1.26195488664834E-01 -2.09228088308367E-01 -4.87996866804873E-01 3.22476888789890E-01 4.52966777691605E-01 -4.48274304258702E-02 5.74472823205815E-01 -1.73105877554981E-01 - 0.43559320642888 -2.70808928098224E-01 -3.34149321961654E-01 5.45153910242717E-02 7.02013200097249E-01 -2.19076061734257E-01 -8.87903825630717E-02 -5.15235792356019E-01 7.25425280575073E-01 -2.34787606162870E-01 -1.83789547344000E-01 -8.57875107206852E-01 - 0.16756841059230 -3.41834968108338E-01 3.96352329414831E-02 -4.15453626484004E-01 -5.68663849214024E-01 -2.69604835425913E-01 7.34941448318848E-01 -2.84076560908010E-01 3.33635206727569E-01 6.92216907631502E-01 -5.49370289126822E-01 -4.65288686865898E-01 - 0.05534428098593 -4.48078048931221E-01 8.41128417929767E-01 2.38108858220723E-01 1.84436186064267E-01 -1.47356217165282E-01 4.34461397507377E-01 7.40968080516805E-01 -7.60040176578293E-02 6.80286717626556E-01 5.22634548904779E-01 3.79442619968489E-02 - -Ta DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 3.27193856145042 3.21891925835221E-01 3.47400586276365E-02 5.80862676671024E-01 6.62703978946596E-01 1.33517834365464E-01 -2.60067077899785E-01 -2.50951011610433E-02 -8.06253306804051E-02 - 3.13274316200609 1.04877997554767E-01 1.73064668904413E-01 -6.24098282008147E-01 -6.12088311033537E-01 -8.51626413295117E-02 2.89577819825082E-01 1.67705689052883E-02 9.82389052236913E-02 - 1.01424654306962 -7.03152639771513E-01 -3.84861029719512E-01 2.02065368790985E-01 -2.09228088308367E-01 -4.87996866804873E-01 4.52966777691605E-01 -4.48274304258702E-02 -1.73105877554981E-01 - 0.43559320642888 -2.70808928098224E-01 -3.34149321961654E-01 5.45153910242717E-02 -2.19076061734257E-01 -8.87903825630717E-02 7.25425280575073E-01 -2.34787606162870E-01 -8.57875107206852E-01 - 0.16756841059230 -3.41834968108338E-01 3.96352329414831E-02 -4.15453626484004E-01 -2.69604835425913E-01 7.34941448318848E-01 3.33635206727569E-01 6.92216907631502E-01 -4.65288686865898E-01 - 0.05534428098593 -4.48078048931221E-01 8.41128417929767E-01 2.38108858220723E-01 -1.47356217165282E-01 4.34461397507377E-01 -7.60040176578293E-02 6.80286717626556E-01 3.79442619968489E-02 - -############################################################################################################################# -# Wolfram -############################################################################################################################# - -W TZV2P-MOLOPT-SCAN-GTH-q14 TZV2P-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 3.37210215569417 2.90888410377323E-01 -3.08485702499475E-01 2.60913374071787E-01 6.06867846893054E-01 6.40214357683617E-01 -3.24484612643565E-02 5.55620768661668E-02 -1.77071333763907E-01 9.81034617667725E-02 -3.84029974939848E-02 -1.23712479170789E-02 3.99325416539739E-03 - 3.16361873616758 1.75430811723143E-01 4.00196442559174E-01 -2.13340917126839E-01 -4.98401315993473E-01 -5.65890797395804E-01 5.59783506521189E-02 -4.73125854927631E-02 2.08589115157982E-01 -1.22289239086809E-01 3.29646307712835E-02 2.78682008440805E-02 -1.36734193315754E-02 - 1.06002140745583 -8.18893596065431E-01 -2.71867768251372E-01 5.15328024081053E-02 -1.38088719063437E-01 -4.20819885765558E-01 -3.58009671413511E-01 2.61479446921976E-01 4.26362856030020E-01 -2.87403976670600E-01 1.05994768425216E-01 -1.86334426690009E-01 -5.79037703612100E-02 - 0.44740813750501 -2.95420065355267E-01 -2.09779011782169E-01 7.68731159645452E-02 1.34283836271486E-02 -2.83060062189207E-01 -2.29763798079828E-02 -1.88456443718314E-01 5.86071528776990E-01 -4.94981395823381E-01 1.97609271445925E-01 -8.59681326989286E-01 8.93724863812811E-03 - 0.16908070060783 -2.48551868912389E-01 3.27175806107507E-01 -7.20540267485005E-01 5.55212109099671E-01 -1.02919265726864E-01 8.29581622505306E-01 -3.36589704613517E-01 6.07736403131913E-01 5.93094510513284E-01 -5.23330468201655E-01 -4.74630522444878E-01 1.58704295945411E-02 - 0.05624580724536 -2.54892516121969E-01 7.20913346676288E-01 5.98887703631040E-01 2.36216516596615E-01 -4.56993579653286E-02 4.22976375660175E-01 8.81756436480572E-01 1.74721682283257E-01 5.44106907119010E-01 8.20536074075066E-01 4.86623329042428E-03 9.98054357214162E-01 - -W TZVP-MOLOPT-SCAN-GTH-q14 TZVP-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 3.37210215569417 2.90888410377323E-01 -3.08485702499475E-01 2.60913374071787E-01 6.06867846893054E-01 6.40214357683617E-01 -3.24484612643565E-02 5.55620768661668E-02 -1.77071333763907E-01 9.81034617667725E-02 -3.84029974939848E-02 -1.23712479170789E-02 - 3.16361873616758 1.75430811723143E-01 4.00196442559174E-01 -2.13340917126839E-01 -4.98401315993473E-01 -5.65890797395804E-01 5.59783506521189E-02 -4.73125854927631E-02 2.08589115157982E-01 -1.22289239086809E-01 3.29646307712835E-02 2.78682008440805E-02 - 1.06002140745583 -8.18893596065431E-01 -2.71867768251372E-01 5.15328024081053E-02 -1.38088719063437E-01 -4.20819885765558E-01 -3.58009671413511E-01 2.61479446921976E-01 4.26362856030020E-01 -2.87403976670600E-01 1.05994768425216E-01 -1.86334426690009E-01 - 0.44740813750501 -2.95420065355267E-01 -2.09779011782169E-01 7.68731159645452E-02 1.34283836271486E-02 -2.83060062189207E-01 -2.29763798079828E-02 -1.88456443718314E-01 5.86071528776990E-01 -4.94981395823381E-01 1.97609271445925E-01 -8.59681326989286E-01 - 0.16908070060783 -2.48551868912389E-01 3.27175806107507E-01 -7.20540267485005E-01 5.55212109099671E-01 -1.02919265726864E-01 8.29581622505306E-01 -3.36589704613517E-01 6.07736403131913E-01 5.93094510513284E-01 -5.23330468201655E-01 -4.74630522444878E-01 - 0.05624580724536 -2.54892516121969E-01 7.20913346676288E-01 5.98887703631040E-01 2.36216516596615E-01 -4.56993579653286E-02 4.22976375660175E-01 8.81756436480572E-01 1.74721682283257E-01 5.44106907119010E-01 8.20536074075066E-01 4.86623329042428E-03 - -W DZVP-MOLOPT-SCAN-GTH-q14 DZVP-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 3.37210215569417 2.90888410377323E-01 -3.08485702499475E-01 2.60913374071787E-01 6.40214357683617E-01 -3.24484612643565E-02 -1.77071333763907E-01 9.81034617667725E-02 -1.23712479170789E-02 - 3.16361873616758 1.75430811723143E-01 4.00196442559174E-01 -2.13340917126839E-01 -5.65890797395804E-01 5.59783506521189E-02 2.08589115157982E-01 -1.22289239086809E-01 2.78682008440805E-02 - 1.06002140745583 -8.18893596065431E-01 -2.71867768251372E-01 5.15328024081053E-02 -4.20819885765558E-01 -3.58009671413511E-01 4.26362856030020E-01 -2.87403976670600E-01 -1.86334426690009E-01 - 0.44740813750501 -2.95420065355267E-01 -2.09779011782169E-01 7.68731159645452E-02 -2.83060062189207E-01 -2.29763798079828E-02 5.86071528776990E-01 -4.94981395823381E-01 -8.59681326989286E-01 - 0.16908070060783 -2.48551868912389E-01 3.27175806107507E-01 -7.20540267485005E-01 -1.02919265726864E-01 8.29581622505306E-01 6.07736403131913E-01 5.93094510513284E-01 -4.74630522444878E-01 - 0.05624580724536 -2.54892516121969E-01 7.20913346676288E-01 5.98887703631040E-01 -4.56993579653286E-02 4.22976375660175E-01 1.74721682283257E-01 5.44106907119010E-01 4.86623329042428E-03 - -############################################################################################################################# -# Rhenium -############################################################################################################################# - -Re TZV2P-MOLOPT-SCAN-GTH-q15 TZV2P-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 2 - 3.27954739812770 5.51600757824982E-01 1.31823790037158E-01 4.30170587744355E-01 2.87577858585790E-01 6.33194463090413E-01 1.85787725137218E-01 1.68229945885492E-02 -2.16159663717470E-01 -1.68663607944309E-01 -1.17013542132914E-01 -2.35088048179585E-01 -8.50111741337988E-02 - 3.07479133472296 -2.36511930067965E-01 5.43118120494014E-02 -5.23162975800641E-01 1.44230455196167E-01 -5.88732746818235E-01 -1.58466464975301E-01 1.63707066466753E-02 2.70251647486424E-01 1.66217088527083E-01 1.05498031658470E-01 2.68159089103198E-01 1.18884114115795E-01 - 1.07598640302218 -6.26928034275649E-01 -4.55416386202024E-01 3.25797247618766E-01 -1.17263982086897E-01 -2.23433950699399E-01 -4.90654896333392E-01 2.58099337391537E-01 5.46819176914202E-01 -1.55824183509097E-01 4.30687982413833E-01 -2.46102392985224E-01 -2.93226177627326E-01 - 0.44642384095132 -1.47670820859125E-01 -2.67659334978776E-01 5.70150210977610E-02 9.12516546765659E-01 -2.51512148031754E-01 3.44749714572728E-02 -4.80455635890441E-01 7.09514605887110E-01 -2.08698249174948E-01 -1.27324105710755E-01 -7.67678197079371E-01 -3.03318184798074E-01 - 0.16780554095585 -1.18656356027493E-02 2.25248708823447E-01 -5.69949568144823E-01 1.82887978139663E-01 -3.53953335015268E-01 7.93041074739764E-01 -9.68094547948016E-02 2.70465869073544E-01 7.14365035158873E-01 -5.65599516534372E-01 -4.72135691648005E-01 7.59885831254550E-01 - 0.05603775652475 -4.74143950821097E-01 8.06157633594651E-01 3.27134065447001E-01 1.28884633999189E-01 -1.18298226674711E-01 2.63678598845750E-01 8.32240368077911E-01 -6.83013343240908E-02 6.04789986693137E-01 6.73477258026610E-01 3.99988780203284E-03 4.72471881350358E-01 - -Re TZVP-MOLOPT-SCAN-GTH-q15 TZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 1 - 3.27954739812770 5.51600757824982E-01 1.31823790037158E-01 4.30170587744355E-01 2.87577858585790E-01 6.33194463090413E-01 1.85787725137218E-01 1.68229945885492E-02 -2.16159663717470E-01 -1.68663607944309E-01 -1.17013542132914E-01 -2.35088048179585E-01 - 3.07479133472296 -2.36511930067965E-01 5.43118120494014E-02 -5.23162975800641E-01 1.44230455196167E-01 -5.88732746818235E-01 -1.58466464975301E-01 1.63707066466753E-02 2.70251647486424E-01 1.66217088527083E-01 1.05498031658470E-01 2.68159089103198E-01 - 1.07598640302218 -6.26928034275649E-01 -4.55416386202024E-01 3.25797247618766E-01 -1.17263982086897E-01 -2.23433950699399E-01 -4.90654896333392E-01 2.58099337391537E-01 5.46819176914202E-01 -1.55824183509097E-01 4.30687982413833E-01 -2.46102392985224E-01 - 0.44642384095132 -1.47670820859125E-01 -2.67659334978776E-01 5.70150210977610E-02 9.12516546765659E-01 -2.51512148031754E-01 3.44749714572728E-02 -4.80455635890441E-01 7.09514605887110E-01 -2.08698249174948E-01 -1.27324105710755E-01 -7.67678197079371E-01 - 0.16780554095585 -1.18656356027493E-02 2.25248708823447E-01 -5.69949568144823E-01 1.82887978139663E-01 -3.53953335015268E-01 7.93041074739764E-01 -9.68094547948016E-02 2.70465869073544E-01 7.14365035158873E-01 -5.65599516534372E-01 -4.72135691648005E-01 - 0.05603775652475 -4.74143950821097E-01 8.06157633594651E-01 3.27134065447001E-01 1.28884633999189E-01 -1.18298226674711E-01 2.63678598845750E-01 8.32240368077911E-01 -6.83013343240908E-02 6.04789986693137E-01 6.73477258026610E-01 3.99988780203284E-03 - -Re DZVP-MOLOPT-SCAN-GTH-q15 DZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 6 3 2 2 1 - 3.27954739812770 5.51600757824982E-01 1.31823790037158E-01 4.30170587744355E-01 6.33194463090413E-01 1.85787725137218E-01 -2.16159663717470E-01 -1.68663607944309E-01 -2.35088048179585E-01 - 3.07479133472296 -2.36511930067965E-01 5.43118120494014E-02 -5.23162975800641E-01 -5.88732746818235E-01 -1.58466464975301E-01 2.70251647486424E-01 1.66217088527083E-01 2.68159089103198E-01 - 1.07598640302218 -6.26928034275649E-01 -4.55416386202024E-01 3.25797247618766E-01 -2.23433950699399E-01 -4.90654896333392E-01 5.46819176914202E-01 -1.55824183509097E-01 -2.46102392985224E-01 - 0.44642384095132 -1.47670820859125E-01 -2.67659334978776E-01 5.70150210977610E-02 -2.51512148031754E-01 3.44749714572728E-02 7.09514605887110E-01 -2.08698249174948E-01 -7.67678197079371E-01 - 0.16780554095585 -1.18656356027493E-02 2.25248708823447E-01 -5.69949568144823E-01 -3.53953335015268E-01 7.93041074739764E-01 2.70465869073544E-01 7.14365035158873E-01 -4.72135691648005E-01 - 0.05603775652475 -4.74143950821097E-01 8.06157633594651E-01 3.27134065447001E-01 -1.18298226674711E-01 2.63678598845750E-01 -6.83013343240908E-02 6.04789986693137E-01 3.99988780203284E-03 - -############################################################################################################################# -# Osmium -############################################################################################################################# - -Os TZV2P-MOLOPT-SCAN-GTH-q16 TZV2P-MOLOPT-MGGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 2 - 3.53861455243466 5.58142144450967E-01 -3.64351891671535E-01 6.56175532340420E-02 4.23741692599208E-01 5.93461346005077E-01 -6.44955822229894E-02 4.43037630349502E-02 1.41022453371934E-01 6.98242709265869E-02 -3.39261153148616E-03 -1.09864409525178E-02 -1.70916776970878E-02 - 3.26613733430135 -1.22650297777048E-01 5.62159784412104E-01 -5.69621107064718E-04 -3.77669063343893E-01 -4.89414559100802E-01 9.86884706645396E-02 -4.14813965356295E-02 -1.81079083167682E-01 -9.46379691844826E-02 6.64299463450193E-03 2.54031884473279E-02 2.89042265868879E-02 - 1.21802426580040 -7.19190395140324E-01 -4.92084576815241E-01 -3.78428006853318E-02 2.70602377238082E-02 -5.14413121068661E-01 -4.19683590354029E-01 1.55428898504634E-01 -4.48287686180180E-01 -3.05729614023781E-01 2.50023477139464E-01 -1.53703664538276E-01 2.48582397776237E-02 - 0.51751965371544 -2.63883435751558E-01 -2.23527097883665E-01 -1.03091421052192E-01 1.44341600873288E-01 -3.50930570708233E-01 1.28041625318435E-03 -1.24869099851729E-01 -5.90687697847293E-01 -5.07474190464624E-01 6.41125063049799E-02 -7.88526965536538E-01 3.41183712329781E-02 - 0.19735630246508 -2.29788198368316E-01 4.82802737206156E-01 -3.46554299886104E-01 7.63205551449078E-01 -1.38032513860403E-01 8.65728397397003E-01 -1.89029536567427E-01 -6.06999020053862E-01 6.25532395477203E-01 -4.84330506831758E-01 -5.93448184177370E-01 1.81936198439244E-02 - 0.07255067318776 -1.83745320504711E-01 1.61288556765897E-01 9.29265414621439E-01 2.71587165703906E-01 -3.80909526026964E-02 2.45925379116915E-01 9.59600891016341E-01 -1.70298023972239E-01 4.93838837383112E-01 8.35910382981190E-01 4.06649352358280E-02 9.98378393744303E-01 - -Os TZVP-MOLOPT-SCAN-GTH-q16 TZVP-MOLOPT-MGGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 1 - 3.53861455243466 5.58142144450967E-01 -3.64351891671535E-01 6.56175532340420E-02 4.23741692599208E-01 5.93461346005077E-01 -6.44955822229894E-02 4.43037630349502E-02 1.41022453371934E-01 6.98242709265869E-02 -3.39261153148616E-03 -1.09864409525178E-02 - 3.26613733430135 -1.22650297777048E-01 5.62159784412104E-01 -5.69621107064718E-04 -3.77669063343893E-01 -4.89414559100802E-01 9.86884706645396E-02 -4.14813965356295E-02 -1.81079083167682E-01 -9.46379691844826E-02 6.64299463450193E-03 2.54031884473279E-02 - 1.21802426580040 -7.19190395140324E-01 -4.92084576815241E-01 -3.78428006853318E-02 2.70602377238082E-02 -5.14413121068661E-01 -4.19683590354029E-01 1.55428898504634E-01 -4.48287686180180E-01 -3.05729614023781E-01 2.50023477139464E-01 -1.53703664538276E-01 - 0.51751965371544 -2.63883435751558E-01 -2.23527097883665E-01 -1.03091421052192E-01 1.44341600873288E-01 -3.50930570708233E-01 1.28041625318435E-03 -1.24869099851729E-01 -5.90687697847293E-01 -5.07474190464624E-01 6.41125063049799E-02 -7.88526965536538E-01 - 0.19735630246508 -2.29788198368316E-01 4.82802737206156E-01 -3.46554299886104E-01 7.63205551449078E-01 -1.38032513860403E-01 8.65728397397003E-01 -1.89029536567427E-01 -6.06999020053862E-01 6.25532395477203E-01 -4.84330506831758E-01 -5.93448184177370E-01 - 0.07255067318776 -1.83745320504711E-01 1.61288556765897E-01 9.29265414621439E-01 2.71587165703906E-01 -3.80909526026964E-02 2.45925379116915E-01 9.59600891016341E-01 -1.70298023972239E-01 4.93838837383112E-01 8.35910382981190E-01 4.06649352358280E-02 - -Os DZVP-MOLOPT-SCAN-GTH-q16 DZVP-MOLOPT-MGGA-GTH-q16 - 1 - 2 0 3 6 3 2 2 1 - 3.53861455243466 5.58142144450967E-01 -3.64351891671535E-01 6.56175532340420E-02 5.93461346005077E-01 -6.44955822229894E-02 1.41022453371934E-01 6.98242709265869E-02 -1.09864409525178E-02 - 3.26613733430135 -1.22650297777048E-01 5.62159784412104E-01 -5.69621107064718E-04 -4.89414559100802E-01 9.86884706645396E-02 -1.81079083167682E-01 -9.46379691844826E-02 2.54031884473279E-02 - 1.21802426580040 -7.19190395140324E-01 -4.92084576815241E-01 -3.78428006853318E-02 -5.14413121068661E-01 -4.19683590354029E-01 -4.48287686180180E-01 -3.05729614023781E-01 -1.53703664538276E-01 - 0.51751965371544 -2.63883435751558E-01 -2.23527097883665E-01 -1.03091421052192E-01 -3.50930570708233E-01 1.28041625318435E-03 -5.90687697847293E-01 -5.07474190464624E-01 -7.88526965536538E-01 - 0.19735630246508 -2.29788198368316E-01 4.82802737206156E-01 -3.46554299886104E-01 -1.38032513860403E-01 8.65728397397003E-01 -6.06999020053862E-01 6.25532395477203E-01 -5.93448184177370E-01 - 0.07255067318776 -1.83745320504711E-01 1.61288556765897E-01 9.29265414621439E-01 -3.80909526026964E-02 2.45925379116915E-01 -1.70298023972239E-01 4.93838837383112E-01 4.06649352358280E-02 - -############################################################################################################################# -# Iridium -############################################################################################################################# - -Ir TZV2P-MOLOPT-SCAN-GTH-q17 TZV2P-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 2 - 3.59132322147993 4.93338430063178E-01 -3.92803512549041E-01 4.03096690201699E-01 -2.80808698688377E-01 6.08925401000661E-01 3.24126903360564E-01 -2.54717485651776E-01 -2.29229156187206E-01 5.51115741287480E-02 1.29112842589219E-01 7.87565673638144E-02 1.21088365987118E-01 - 3.45571381311913 -3.69858578892447E-02 6.73801041343914E-01 -2.41556742047947E-01 -4.61512913044754E-01 -5.41319826342360E-01 -2.81617936314281E-01 -3.43262516431572E-01 2.66355640770413E-01 -5.90577230638111E-02 -1.14268936300034E-01 -7.11718260751705E-02 -1.35185112417594E-01 - 1.41120222999848 -5.59513778214372E-01 -5.84876757186405E-01 -4.18931183315841E-01 -1.63438390814615E-01 -1.44711921444342E-01 -3.42052125012297E-01 -5.47673326332498E-02 4.97699758020234E-01 -8.99823126877928E-02 -5.14014052873949E-01 -9.27628352747566E-02 -1.13176662012813E-01 - 0.69318076830895 -6.22450675607123E-01 1.02494518497763E-01 6.53692924661614E-01 -3.30480575322710E-01 -8.25331444247265E-02 -3.23323331417552E-01 4.17179283534316E-02 6.36933843024480E-01 -4.82939067089238E-01 5.16612426444027E-01 -3.56179530161818E-01 -4.80294430758638E-01 - 0.16278529855192 8.77242399317203E-02 -2.49112043215109E-02 -4.19876030691183E-01 -3.66635471444952E-01 -4.32335850055225E-01 6.44576788535174E-01 -5.15067851310869E-01 1.91417489654373E-01 3.40898874181815E-02 -6.16626865047617E-01 -5.22274112395672E-01 -5.55469461359739E-01 - 0.35054664092340 -2.16917463317070E-01 1.96191339496093E-01 -7.05276283222073E-03 6.61665488486836E-01 -3.48590238310172E-01 4.22630121123999E-01 7.39766929236800E-01 4.31831265327755E-01 8.66594380435113E-01 2.42785806151535E-01 -7.61900862630436E-01 6.44224008756122E-01 - -Ir TZVP-MOLOPT-SCAN-GTH-q17 TZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 1 - 3.59132322147993 4.93338430063178E-01 -3.92803512549041E-01 4.03096690201699E-01 -2.80808698688377E-01 6.08925401000661E-01 3.24126903360564E-01 -2.54717485651776E-01 -2.29229156187206E-01 5.51115741287480E-02 1.29112842589219E-01 7.87565673638144E-02 - 3.45571381311913 -3.69858578892447E-02 6.73801041343914E-01 -2.41556742047947E-01 -4.61512913044754E-01 -5.41319826342360E-01 -2.81617936314281E-01 -3.43262516431572E-01 2.66355640770413E-01 -5.90577230638111E-02 -1.14268936300034E-01 -7.11718260751705E-02 - 1.41120222999848 -5.59513778214372E-01 -5.84876757186405E-01 -4.18931183315841E-01 -1.63438390814615E-01 -1.44711921444342E-01 -3.42052125012297E-01 -5.47673326332498E-02 4.97699758020234E-01 -8.99823126877928E-02 -5.14014052873949E-01 -9.27628352747566E-02 - 0.69318076830895 -6.22450675607123E-01 1.02494518497763E-01 6.53692924661614E-01 -3.30480575322710E-01 -8.25331444247265E-02 -3.23323331417552E-01 4.17179283534316E-02 6.36933843024480E-01 -4.82939067089238E-01 5.16612426444027E-01 -3.56179530161818E-01 - 0.16278529855192 8.77242399317203E-02 -2.49112043215109E-02 -4.19876030691183E-01 -3.66635471444952E-01 -4.32335850055225E-01 6.44576788535174E-01 -5.15067851310869E-01 1.91417489654373E-01 3.40898874181815E-02 -6.16626865047617E-01 -5.22274112395672E-01 - 0.35054664092340 -2.16917463317070E-01 1.96191339496093E-01 -7.05276283222073E-03 6.61665488486836E-01 -3.48590238310172E-01 4.22630121123999E-01 7.39766929236800E-01 4.31831265327755E-01 8.66594380435113E-01 2.42785806151535E-01 -7.61900862630436E-01 - -Ir DZVP-MOLOPT-SCAN-GTH-q17 DZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 3 2 2 1 - 3.59132322147993 4.93338430063178E-01 -3.92803512549041E-01 4.03096690201699E-01 6.08925401000661E-01 3.24126903360564E-01 -2.29229156187206E-01 5.51115741287480E-02 7.87565673638144E-02 - 3.45571381311913 -3.69858578892447E-02 6.73801041343914E-01 -2.41556742047947E-01 -5.41319826342360E-01 -2.81617936314281E-01 2.66355640770413E-01 -5.90577230638111E-02 -7.11718260751705E-02 - 1.41120222999848 -5.59513778214372E-01 -5.84876757186405E-01 -4.18931183315841E-01 -1.44711921444342E-01 -3.42052125012297E-01 4.97699758020234E-01 -8.99823126877928E-02 -9.27628352747566E-02 - 0.69318076830895 -6.22450675607123E-01 1.02494518497763E-01 6.53692924661614E-01 -8.25331444247265E-02 -3.23323331417552E-01 6.36933843024480E-01 -4.82939067089238E-01 -3.56179530161818E-01 - 0.16278529855192 8.77242399317203E-02 -2.49112043215109E-02 -4.19876030691183E-01 -4.32335850055225E-01 6.44576788535174E-01 1.91417489654373E-01 3.40898874181815E-02 -5.22274112395672E-01 - 0.35054664092340 -2.16917463317070E-01 1.96191339496093E-01 -7.05276283222073E-03 -3.48590238310172E-01 4.22630121123999E-01 4.31831265327755E-01 8.66594380435113E-01 -7.61900862630436E-01 - -############################################################################################################################# -# Platin -############################################################################################################################# - -Pt TZV2P-MOLOPT-SCAN-GTH-q18 TZV2P-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 2 - 6.00644846587041 -6.38280376724582E-01 -5.87539119799767E-02 9.20440049669623E-02 -3.94028597191331E-02 -4.66528455288492E-01 -9.61404462075609E-02 -1.52963257109894E-02 -3.36223349983489E-02 9.70524637749557E-03 3.97395563781949E-02 -4.50536593220816E-02 -5.20796478290037E-03 - 5.69269558274907 7.57926074497465E-01 9.88182633862148E-02 1.95489030938813E-02 2.49484586194974E-03 5.90851457541241E-01 1.05819979331801E-01 6.43785993273654E-02 -1.67299456038804E-02 3.23783643110033E-02 -5.73882431346495E-02 4.95386676501316E-02 9.98063693461960E-03 - 1.38469787890399 3.06703245641076E-02 -2.52874112455330E-01 7.64764110956501E-01 1.11395115632098E-01 -4.82410093439034E-01 -3.40640189693546E-01 1.35722785743478E-01 5.84030452868337E-01 -2.61647488958876E-01 2.75693504117085E-01 -1.16101275020130E-01 -1.66614161899758E-01 - 0.55357196704680 1.03409006997291E-01 -3.80272112670786E-01 4.60862828322480E-01 4.86402645371459E-02 -2.58868110913103E-01 -2.23415156311296E-01 -1.19601030001044E-01 4.66455032857099E-01 -5.26778035702167E-01 2.40687712458684E-01 -6.86023820934573E-01 -2.18603486989229E-01 - 0.22670901038525 -2.47267276080518E-02 5.81938007775154E-01 3.73191324459952E-01 -7.11470691088262E-01 -3.10179286603307E-01 7.73716999241910E-01 -4.93677457364489E-01 4.70397614466515E-01 4.72266123989312E-02 -8.78225507422476E-01 -6.63380388809415E-01 -1.27344044049888E-01 - 0.07994566629527 -7.68161681545742E-02 6.63007456466286E-01 2.33699133393369E-01 6.90996308956523E-01 -1.93138211108552E-01 4.63649739304647E-01 8.48044164835324E-01 4.67593695699857E-01 8.06642789233189E-01 2.99849682641762E-01 -2.67084928405250E-01 9.52947530016638E-01 - -Pt TZVP-MOLOPT-SCAN-GTH-q18 TZVP-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 1 - 6.00644846587041 -6.38280376724582E-01 -5.87539119799767E-02 9.20440049669623E-02 -3.94028597191331E-02 -4.66528455288492E-01 -9.61404462075609E-02 -1.52963257109894E-02 -3.36223349983489E-02 9.70524637749557E-03 3.97395563781949E-02 -4.50536593220816E-02 - 5.69269558274907 7.57926074497465E-01 9.88182633862148E-02 1.95489030938813E-02 2.49484586194974E-03 5.90851457541241E-01 1.05819979331801E-01 6.43785993273654E-02 -1.67299456038804E-02 3.23783643110033E-02 -5.73882431346495E-02 4.95386676501316E-02 - 1.38469787890399 3.06703245641076E-02 -2.52874112455330E-01 7.64764110956501E-01 1.11395115632098E-01 -4.82410093439034E-01 -3.40640189693546E-01 1.35722785743478E-01 5.84030452868337E-01 -2.61647488958876E-01 2.75693504117085E-01 -1.16101275020130E-01 - 0.55357196704680 1.03409006997291E-01 -3.80272112670786E-01 4.60862828322480E-01 4.86402645371459E-02 -2.58868110913103E-01 -2.23415156311296E-01 -1.19601030001044E-01 4.66455032857099E-01 -5.26778035702167E-01 2.40687712458684E-01 -6.86023820934573E-01 - 0.22670901038525 -2.47267276080518E-02 5.81938007775154E-01 3.73191324459952E-01 -7.11470691088262E-01 -3.10179286603307E-01 7.73716999241910E-01 -4.93677457364489E-01 4.70397614466515E-01 4.72266123989312E-02 -8.78225507422476E-01 -6.63380388809415E-01 - 0.07994566629527 -7.68161681545742E-02 6.63007456466286E-01 2.33699133393369E-01 6.90996308956523E-01 -1.93138211108552E-01 4.63649739304647E-01 8.48044164835324E-01 4.67593695699857E-01 8.06642789233189E-01 2.99849682641762E-01 -2.67084928405250E-01 - -Pt DZVP-MOLOPT-SCAN-GTH-q18 DZVP-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 6 3 2 2 1 - 6.00644846587041 -6.38280376724582E-01 -5.87539119799767E-02 9.20440049669623E-02 -4.66528455288492E-01 -9.61404462075609E-02 -3.36223349983489E-02 9.70524637749557E-03 -4.50536593220816E-02 - 5.69269558274907 7.57926074497465E-01 9.88182633862148E-02 1.95489030938813E-02 5.90851457541241E-01 1.05819979331801E-01 -1.67299456038804E-02 3.23783643110033E-02 4.95386676501316E-02 - 1.38469787890399 3.06703245641076E-02 -2.52874112455330E-01 7.64764110956501E-01 -4.82410093439034E-01 -3.40640189693546E-01 5.84030452868337E-01 -2.61647488958876E-01 -1.16101275020130E-01 - 0.55357196704680 1.03409006997291E-01 -3.80272112670786E-01 4.60862828322480E-01 -2.58868110913103E-01 -2.23415156311296E-01 4.66455032857099E-01 -5.26778035702167E-01 -6.86023820934573E-01 - 0.22670901038525 -2.47267276080518E-02 5.81938007775154E-01 3.73191324459952E-01 -3.10179286603307E-01 7.73716999241910E-01 4.70397614466515E-01 4.72266123989312E-02 -6.63380388809415E-01 - 0.07994566629527 -7.68161681545742E-02 6.63007456466286E-01 2.33699133393369E-01 -1.93138211108552E-01 4.63649739304647E-01 4.67593695699857E-01 8.06642789233189E-01 -2.67084928405250E-01 - -############################################################################################################################# -# Gold -############################################################################################################################# - -Au TZV2P-MOLOPT-SCAN-GTH-q11 TZV2P-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 2 - 1.78043438415710 4.45960039095623E-01 -2.05744960466579E-01 -2.94350257932436E-01 7.43408392004562E-02 -1.41903673276932E-01 -9.23842507219676E-01 -2.48857452387476E-01 2.55083023076053E-01 -1.88423952641916E-01 -2.43281286633637E-01 -1.33466911954868E-02 - 1.60509630608981 -4.71981087929851E-01 2.35617073617050E-01 -6.23760565649155E-02 -1.86491781060981E-01 7.64417684810611E-02 -2.71219489232568E-01 5.75751925107429E-01 -4.87237779383155E-01 2.31233628012661E-01 3.29009732075093E-01 -8.58124981695434E-04 - 0.59774189921939 -3.30640254368993E-01 1.20729060407966E-01 7.29037683945957E-01 5.08568713806119E-01 5.61369263807444E-01 1.06231523544100E-01 4.17631736158514E-01 -2.84350508880262E-01 -4.48623688746848E-02 -5.37806624818513E-01 2.14897112631839E-01 - 0.21974834484856 4.22197960570677E-01 -4.68605633646303E-01 5.89587250025488E-01 2.79246569334744E-01 -8.10549949148590E-01 2.16284068095293E-01 4.76882946195298E-01 2.71068285807072E-01 -8.12127330169965E-01 -7.26597162113257E-01 -3.12907839437357E-01 - 0.06754512510587 5.39239650292106E-01 8.17304631059130E-01 1.74235711656989E-01 7.89350031403078E-01 -4.35124479834049E-02 -1.22028995767962E-01 4.52488759758319E-01 7.37020196608821E-01 4.99463703182579E-01 -1.24045999871172E-01 9.25056238537308E-01 - -Au TZVP-MOLOPT-SCAN-GTH-q11 TZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 1 - 1.78043438415710 4.45960039095623E-01 -2.05744960466579E-01 -2.94350257932436E-01 7.43408392004562E-02 -1.41903673276932E-01 -9.23842507219676E-01 -2.48857452387476E-01 2.55083023076053E-01 -1.88423952641916E-01 -2.43281286633637E-01 - 1.60509630608981 -4.71981087929851E-01 2.35617073617050E-01 -6.23760565649155E-02 -1.86491781060981E-01 7.64417684810611E-02 -2.71219489232568E-01 5.75751925107429E-01 -4.87237779383155E-01 2.31233628012661E-01 3.29009732075093E-01 - 0.59774189921939 -3.30640254368993E-01 1.20729060407966E-01 7.29037683945957E-01 5.08568713806119E-01 5.61369263807444E-01 1.06231523544100E-01 4.17631736158514E-01 -2.84350508880262E-01 -4.48623688746848E-02 -5.37806624818513E-01 - 0.21974834484856 4.22197960570677E-01 -4.68605633646303E-01 5.89587250025488E-01 2.79246569334744E-01 -8.10549949148590E-01 2.16284068095293E-01 4.76882946195298E-01 2.71068285807072E-01 -8.12127330169965E-01 -7.26597162113257E-01 - 0.06754512510587 5.39239650292106E-01 8.17304631059130E-01 1.74235711656989E-01 7.89350031403078E-01 -4.35124479834049E-02 -1.22028995767962E-01 4.52488759758319E-01 7.37020196608821E-01 4.99463703182579E-01 -1.24045999871172E-01 - -Au DZVP-MOLOPT-SCAN-GTH-q11 DZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 2 2 2 1 - 1.78043438415710 4.45960039095623E-01 -2.05744960466579E-01 7.43408392004562E-02 -1.41903673276932E-01 -2.48857452387476E-01 2.55083023076053E-01 -2.43281286633637E-01 - 1.60509630608981 -4.71981087929851E-01 2.35617073617050E-01 -1.86491781060981E-01 7.64417684810611E-02 5.75751925107429E-01 -4.87237779383155E-01 3.29009732075093E-01 - 0.59774189921939 -3.30640254368993E-01 1.20729060407966E-01 5.08568713806119E-01 5.61369263807444E-01 4.17631736158514E-01 -2.84350508880262E-01 -5.37806624818513E-01 - 0.21974834484856 4.22197960570677E-01 -4.68605633646303E-01 2.79246569334744E-01 -8.10549949148590E-01 4.76882946195298E-01 2.71068285807072E-01 -7.26597162113257E-01 - 0.06754512510587 5.39239650292106E-01 8.17304631059130E-01 7.89350031403078E-01 -4.35124479834049E-02 4.52488759758319E-01 7.37020196608821E-01 -1.24045999871172E-01 - -############################################################################################################################# - -Au TZV2P-MOLOPT-SCAN-GTH-q19 TZV2P-MOLOPT-MGGA-GTH-q19 - 1 - 2 0 3 6 4 3 3 2 - 6.37081206926100 -6.24149847502694E-01 -1.52737566273144E-01 -1.50757323424003E-01 1.92302072564359E-01 -4.95896774333779E-01 -4.28784216017815E-02 -5.87692118595777E-03 6.68699074411539E-02 -3.90478526444934E-02 -5.85262019069138E-02 1.42814114854372E-02 9.73826518313682E-03 - 6.09457105341716 6.90636415844687E-01 2.08282613506937E-01 1.55986738810407E-01 3.16272834188671E-01 6.09942786588940E-01 4.01570546278455E-02 1.84540363406076E-02 -1.25922483697892E-01 6.34563122281512E-02 5.11289018508349E-02 -1.56947961094574E-02 -1.58922689155264E-02 - 1.47068314580019 -1.18450394291488E-01 -1.61907100864836E-01 9.41158380208481E-02 5.16194921388974E-01 -5.02561534046312E-01 -2.81269000951100E-01 -3.86014305386750E-02 5.95042888554539E-01 -2.39912958758988E-01 2.99699488811149E-01 -6.03905067308956E-02 3.55936392209116E-01 - 0.60339846725395 1.94101468968633E-03 -3.63105029964277E-01 2.84597633832851E-01 6.39318952694825E-01 -2.29852598977848E-01 -2.86709585520657E-01 1.28251145131210E-01 5.54755312679227E-01 -3.32712087478312E-01 2.67425980124409E-01 -5.67102175076154E-01 3.04161620534624E-01 - 0.24918063064039 3.54741612047417E-02 3.89349167186179E-01 -7.99103550556676E-01 4.05150146002490E-01 -2.54162817070886E-01 8.34326783704934E-01 -3.79340701966277E-01 4.78094012085741E-01 1.46194147079352E-01 -8.57175544225176E-01 -8.13725903682690E-01 -3.47904360893402E-01 - 0.07460704808628 -3.43752279137977E-01 7.89707314563624E-01 4.73835707906669E-01 1.53814324083622E-01 -1.09804990561491E-01 3.73005405579704E-01 9.15307115401572E-01 2.98778451399643E-01 8.97117758194168E-01 3.12848472952942E-01 -1.10217866326360E-01 8.12040732319631E-01 - -Au TZVP-MOLOPT-SCAN-GTH-q19 TZVP-MOLOPT-MGGA-GTH-q19 - 1 - 2 0 3 6 4 3 3 1 - 6.37081206926100 -6.24149847502694E-01 -1.52737566273144E-01 -1.50757323424003E-01 1.92302072564359E-01 -4.95896774333779E-01 -4.28784216017815E-02 -5.87692118595777E-03 6.68699074411539E-02 -3.90478526444934E-02 -5.85262019069138E-02 1.42814114854372E-02 - 6.09457105341716 6.90636415844687E-01 2.08282613506937E-01 1.55986738810407E-01 3.16272834188671E-01 6.09942786588940E-01 4.01570546278455E-02 1.84540363406076E-02 -1.25922483697892E-01 6.34563122281512E-02 5.11289018508349E-02 -1.56947961094574E-02 - 1.47068314580019 -1.18450394291488E-01 -1.61907100864836E-01 9.41158380208481E-02 5.16194921388974E-01 -5.02561534046312E-01 -2.81269000951100E-01 -3.86014305386750E-02 5.95042888554539E-01 -2.39912958758988E-01 2.99699488811149E-01 -6.03905067308956E-02 - 0.60339846725395 1.94101468968633E-03 -3.63105029964277E-01 2.84597633832851E-01 6.39318952694825E-01 -2.29852598977848E-01 -2.86709585520657E-01 1.28251145131210E-01 5.54755312679227E-01 -3.32712087478312E-01 2.67425980124409E-01 -5.67102175076154E-01 - 0.24918063064039 3.54741612047417E-02 3.89349167186179E-01 -7.99103550556676E-01 4.05150146002490E-01 -2.54162817070886E-01 8.34326783704934E-01 -3.79340701966277E-01 4.78094012085741E-01 1.46194147079352E-01 -8.57175544225176E-01 -8.13725903682690E-01 - 0.07460704808628 -3.43752279137977E-01 7.89707314563624E-01 4.73835707906669E-01 1.53814324083622E-01 -1.09804990561491E-01 3.73005405579704E-01 9.15307115401572E-01 2.98778451399643E-01 8.97117758194168E-01 3.12848472952942E-01 -1.10217866326360E-01 - -Au DZVP-MOLOPT-SCAN-GTH-q19 DZVP-MOLOPT-MGGA-GTH-q19 - 1 - 2 0 3 6 3 2 2 1 - 6.37081206926100 -6.24149847502694E-01 -1.52737566273144E-01 -1.50757323424003E-01 -4.95896774333779E-01 -4.28784216017815E-02 6.68699074411539E-02 -3.90478526444934E-02 1.42814114854372E-02 - 6.09457105341716 6.90636415844687E-01 2.08282613506937E-01 1.55986738810407E-01 6.09942786588940E-01 4.01570546278455E-02 -1.25922483697892E-01 6.34563122281512E-02 -1.56947961094574E-02 - 1.47068314580019 -1.18450394291488E-01 -1.61907100864836E-01 9.41158380208481E-02 -5.02561534046312E-01 -2.81269000951100E-01 5.95042888554539E-01 -2.39912958758988E-01 -6.03905067308956E-02 - 0.60339846725395 1.94101468968633E-03 -3.63105029964277E-01 2.84597633832851E-01 -2.29852598977848E-01 -2.86709585520657E-01 5.54755312679227E-01 -3.32712087478312E-01 -5.67102175076154E-01 - 0.24918063064039 3.54741612047417E-02 3.89349167186179E-01 -7.99103550556676E-01 -2.54162817070886E-01 8.34326783704934E-01 4.78094012085741E-01 1.46194147079352E-01 -8.13725903682690E-01 - 0.07460704808628 -3.43752279137977E-01 7.89707314563624E-01 4.73835707906669E-01 -1.09804990561491E-01 3.73005405579704E-01 2.98778451399643E-01 8.97117758194168E-01 -1.10217866326360E-01 - -############################################################################################################################# -# Mercury -############################################################################################################################# - -Hg TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 2 - 2.98891334213074 9.74053787966498E-03 1.13751716987128E-01 5.75957138700110E-01 -3.09501964003575E-02 -3.05456306001834E-03 1.15522846792652E-01 -9.32342592712017E-02 -2.79943253297942E-02 7.09304011206010E-02 1.12957108604968E-02 -1.56572996938758E-01 - 1.95118787024653 -1.35761339438830E-01 -2.35088681452187E-02 -6.66403094487782E-01 1.13129179894390E-01 2.05327464610129E-02 -4.84013424006516E-01 4.79761811827988E-01 4.09197559799228E-03 -6.67704093861945E-02 -7.82662798492609E-03 -6.07435034446880E-01 - 0.93526858664867 4.85354369834720E-01 -5.44243792173957E-01 -2.98456617100541E-01 -3.67464370084278E-01 -6.20724450107139E-02 7.72375619998528E-01 6.36035833018148E-01 -4.60808472333344E-01 5.36699020599023E-01 -7.41990472276564E-02 -3.10239955559121E-01 - 0.40984915252551 7.66956337839665E-03 5.08561305605403E-01 -3.22786792122056E-01 1.29583424896014E-01 1.21113191176482E-02 1.68597363849015E-01 5.50614596024481E-01 3.46708961409456E-01 -5.77631518317218E-01 -7.84540593868649E-01 1.56131100146949E-01 - 0.17547878163708 -7.51108603167571E-01 3.16494949443567E-02 -1.33296113623675E-01 9.06636970461456E-01 9.26193641190003E-02 3.56161120556460E-01 2.18336444283258E-01 1.69782716529379E-01 -1.35305843022637E-01 -6.04222851288294E-01 -2.46603749017648E-02 - 0.06980266609449 -4.26241903574926E-01 -6.56254739100463E-01 1.14650646185572E-01 -1.11495966305774E-01 9.93474235638295E-01 2.33573112628329E-02 7.58100235399537E-02 7.98637496338060E-01 5.92029483899070E-01 1.17117269240370E-01 6.96615884837129E-01 - -Hg TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 1 - 2.98891334213074 9.74053787966498E-03 1.13751716987128E-01 5.75957138700110E-01 -3.09501964003575E-02 -3.05456306001834E-03 1.15522846792652E-01 -9.32342592712017E-02 -2.79943253297942E-02 7.09304011206010E-02 1.12957108604968E-02 - 1.95118787024653 -1.35761339438830E-01 -2.35088681452187E-02 -6.66403094487782E-01 1.13129179894390E-01 2.05327464610129E-02 -4.84013424006516E-01 4.79761811827988E-01 4.09197559799228E-03 -6.67704093861945E-02 -7.82662798492609E-03 - 0.93526858664867 4.85354369834720E-01 -5.44243792173957E-01 -2.98456617100541E-01 -3.67464370084278E-01 -6.20724450107139E-02 7.72375619998528E-01 6.36035833018148E-01 -4.60808472333344E-01 5.36699020599023E-01 -7.41990472276564E-02 - 0.40984915252551 7.66956337839665E-03 5.08561305605403E-01 -3.22786792122056E-01 1.29583424896014E-01 1.21113191176482E-02 1.68597363849015E-01 5.50614596024481E-01 3.46708961409456E-01 -5.77631518317218E-01 -7.84540593868649E-01 - 0.17547878163708 -7.51108603167571E-01 3.16494949443567E-02 -1.33296113623675E-01 9.06636970461456E-01 9.26193641190003E-02 3.56161120556460E-01 2.18336444283258E-01 1.69782716529379E-01 -1.35305843022637E-01 -6.04222851288294E-01 - 0.06980266609449 -4.26241903574926E-01 -6.56254739100463E-01 1.14650646185572E-01 -1.11495966305774E-01 9.93474235638295E-01 2.33573112628329E-02 7.58100235399537E-02 7.98637496338060E-01 5.92029483899070E-01 1.17117269240370E-01 - -Hg DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 2 2 2 1 - 2.98891334213074 9.74053787966498E-03 1.13751716987128E-01 -3.09501964003575E-02 -3.05456306001834E-03 -9.32342592712017E-02 -2.79943253297942E-02 1.12957108604968E-02 - 1.95118787024653 -1.35761339438830E-01 -2.35088681452187E-02 1.13129179894390E-01 2.05327464610129E-02 4.79761811827988E-01 4.09197559799228E-03 -7.82662798492609E-03 - 0.93526858664867 4.85354369834720E-01 -5.44243792173957E-01 -3.67464370084278E-01 -6.20724450107139E-02 6.36035833018148E-01 -4.60808472333344E-01 -7.41990472276564E-02 - 0.40984915252551 7.66956337839665E-03 5.08561305605403E-01 1.29583424896014E-01 1.21113191176482E-02 5.50614596024481E-01 3.46708961409456E-01 -7.84540593868649E-01 - 0.17547878163708 -7.51108603167571E-01 3.16494949443567E-02 9.06636970461456E-01 9.26193641190003E-02 2.18336444283258E-01 1.69782716529379E-01 -6.04222851288294E-01 - 0.06980266609449 -4.26241903574926E-01 -6.56254739100463E-01 -1.11495966305774E-01 9.93474235638295E-01 7.58100235399537E-02 7.98637496338060E-01 1.17117269240370E-01 - -############################################################################################################################# -# Thallium -############################################################################################################################# - -Tl TZV2P-MOLOPT-SCAN-GTH-q13 TZV2P-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 2.44416180897067 -1.79524618506905E-01 1.89775560802647E-02 -1.09206985043892E-01 -1.38887563248171E-01 -7.60344650989223E-02 -3.31057057062177E-01 -4.92464832725535E-01 -1.23982422920357E-01 1.76553995828536E-02 -2.12850438378093E-02 2.95773424918961E-02 - 2.21570845290883 1.88891184892863E-01 -1.34368380885506E-01 3.27133992595197E-01 1.88158901993669E-01 1.60201154620634E-01 3.38151040616068E-01 7.25455827957552E-01 1.59613336280426E-01 3.78704892763114E-02 9.53694823378464E-03 -2.04666645818842E-02 - 0.85613775859525 1.74950721368152E-01 6.27609739174364E-01 -5.33347019622051E-01 -1.67890427886705E-01 -3.77756309621038E-01 -4.69733861525034E-02 4.14660353580204E-01 -9.70657627757462E-02 3.99964162803563E-01 1.21625672598023E-01 -1.66052696634051E-01 - 0.34799157491872 6.96779584858950E-04 -5.49881379058335E-01 4.50296191225857E-02 9.02580957466203E-02 5.60921431683137E-01 5.73612806930210E-01 1.21061571968607E-01 3.98485228397537E-01 -7.68586038470641E-01 8.72940758881774E-01 -1.88310777720699E-01 - 0.13761605027141 -7.18198935818352E-01 -2.80699922757461E-01 -5.13748909360709E-01 6.42967456147824E-01 4.04684805681931E-01 -5.94416761045931E-01 -7.79537769265344E-02 4.69364135203663E-01 -6.65549388853425E-02 4.37346956914625E-01 3.24460547573085E-02 - 0.05059875498508 -6.21025828609471E-01 4.54454649228911E-01 5.75006550831363E-01 7.03964205827634E-01 -5.89450486678523E-01 3.02465967682777E-01 -1.96255766374267E-01 7.55405196380374E-01 4.93080848298088E-01 1.77102399906712E-01 9.66757003035137E-01 - -Tl TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 2.44416180897067 -1.79524618506905E-01 1.89775560802647E-02 -1.09206985043892E-01 -1.38887563248171E-01 -7.60344650989223E-02 -3.31057057062177E-01 -4.92464832725535E-01 -1.23982422920357E-01 1.76553995828536E-02 -2.12850438378093E-02 - 2.21570845290883 1.88891184892863E-01 -1.34368380885506E-01 3.27133992595197E-01 1.88158901993669E-01 1.60201154620634E-01 3.38151040616068E-01 7.25455827957552E-01 1.59613336280426E-01 3.78704892763114E-02 9.53694823378464E-03 - 0.85613775859525 1.74950721368152E-01 6.27609739174364E-01 -5.33347019622051E-01 -1.67890427886705E-01 -3.77756309621038E-01 -4.69733861525034E-02 4.14660353580204E-01 -9.70657627757462E-02 3.99964162803563E-01 1.21625672598023E-01 - 0.34799157491872 6.96779584858950E-04 -5.49881379058335E-01 4.50296191225857E-02 9.02580957466203E-02 5.60921431683137E-01 5.73612806930210E-01 1.21061571968607E-01 3.98485228397537E-01 -7.68586038470641E-01 8.72940758881774E-01 - 0.13761605027141 -7.18198935818352E-01 -2.80699922757461E-01 -5.13748909360709E-01 6.42967456147824E-01 4.04684805681931E-01 -5.94416761045931E-01 -7.79537769265344E-02 4.69364135203663E-01 -6.65549388853425E-02 4.37346956914625E-01 - 0.05059875498508 -6.21025828609471E-01 4.54454649228911E-01 5.75006550831363E-01 7.03964205827634E-01 -5.89450486678523E-01 3.02465967682777E-01 -1.96255766374267E-01 7.55405196380374E-01 4.93080848298088E-01 1.77102399906712E-01 - -Tl DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.44416180897067 -1.79524618506905E-01 1.89775560802647E-02 -1.38887563248171E-01 -7.60344650989223E-02 -4.92464832725535E-01 -1.23982422920357E-01 -2.12850438378093E-02 - 2.21570845290883 1.88891184892863E-01 -1.34368380885506E-01 1.88158901993669E-01 1.60201154620634E-01 7.25455827957552E-01 1.59613336280426E-01 9.53694823378464E-03 - 0.85613775859525 1.74950721368152E-01 6.27609739174364E-01 -1.67890427886705E-01 -3.77756309621038E-01 4.14660353580204E-01 -9.70657627757462E-02 1.21625672598023E-01 - 0.34799157491872 6.96779584858950E-04 -5.49881379058335E-01 9.02580957466203E-02 5.60921431683137E-01 1.21061571968607E-01 3.98485228397537E-01 8.72940758881774E-01 - 0.13761605027141 -7.18198935818352E-01 -2.80699922757461E-01 6.42967456147824E-01 4.04684805681931E-01 -7.79537769265344E-02 4.69364135203663E-01 4.37346956914625E-01 - 0.05059875498508 -6.21025828609471E-01 4.54454649228911E-01 7.03964205827634E-01 -5.89450486678523E-01 -1.96255766374267E-01 7.55405196380374E-01 1.77102399906712E-01 - -############################################################################################################################# -# Lead -############################################################################################################################# - -Pb TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.15198476427542 -1.62242072605823E-01 -3.05294168156928E-01 9.37956076749945E-01 1.44584357233173E-01 1.42833016187243E-01 -9.39597121397041E-01 1.55923152332523E-01 -5.37369168840225E-01 -4.60565359958385E-01 - 0.98618734301805 2.93062631638581E-01 5.68283005535742E-01 2.14667703814119E-01 -2.81454375464905E-01 4.14609859540320E-03 -3.08965254916712E-01 -2.43949025577828E-01 7.91699082848070E-01 6.29913175356456E-01 - 0.21343978637020 -2.88281510451659E-01 -6.23760327653510E-01 -2.72048141379168E-01 6.65073338579169E-01 -7.19997828214907E-01 -6.22623131784593E-02 3.75563353638457E-01 8.84169872622934E-02 5.58674688217007E-01 - 0.07377496052684 -8.97042682677556E-01 4.41330885112540E-01 -1.20823755597181E-02 6.76429044679698E-01 6.79105784630870E-01 1.33495786728690E-01 8.80414113295643E-01 2.76820112999310E-01 2.81018742194147E-01 - -Pb TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.15198476427542 -1.62242072605823E-01 -3.05294168156928E-01 9.37956076749945E-01 1.44584357233173E-01 1.42833016187243E-01 -9.39597121397041E-01 1.55923152332523E-01 - 0.98618734301805 2.93062631638581E-01 5.68283005535742E-01 2.14667703814119E-01 -2.81454375464905E-01 4.14609859540320E-03 -3.08965254916712E-01 -2.43949025577828E-01 - 0.21343978637020 -2.88281510451659E-01 -6.23760327653510E-01 -2.72048141379168E-01 6.65073338579169E-01 -7.19997828214907E-01 -6.22623131784593E-02 3.75563353638457E-01 - 0.07377496052684 -8.97042682677556E-01 4.41330885112540E-01 -1.20823755597181E-02 6.76429044679698E-01 6.79105784630870E-01 1.33495786728690E-01 8.80414113295643E-01 - -Pb DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.15198476427542 -1.62242072605823E-01 -3.05294168156928E-01 1.44584357233173E-01 1.42833016187243E-01 1.55923152332523E-01 - 0.98618734301805 2.93062631638581E-01 5.68283005535742E-01 -2.81454375464905E-01 4.14609859540320E-03 -2.43949025577828E-01 - 0.21343978637020 -2.88281510451659E-01 -6.23760327653510E-01 6.65073338579169E-01 -7.19997828214907E-01 3.75563353638457E-01 - 0.07377496052684 -8.97042682677556E-01 4.41330885112540E-01 6.76429044679698E-01 6.79105784630870E-01 8.80414113295643E-01 - -############################################################################################################################# -# Bismut -############################################################################################################################# - -Bi TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 1.43232621308929 -3.19165499999448E-01 1.11986804812725E-01 -3.47284400938617E-01 -9.96893767590601E-02 9.56396150423561E-02 -4.04788950884169E-01 -3.28980893566987E-02 2.62948412749544E-02 -2.26977065919448E-01 - 1.12468860554428 5.81571150305816E-01 -2.88136809451183E-01 4.46924025135444E-01 2.57276610205298E-01 -2.33537381691143E-01 6.28556738360840E-01 1.16665186135438E-01 -9.41371294513023E-03 3.11412115753299E-01 - 0.24131754499963 -6.34615684394606E-01 2.50384936283737E-01 5.67536262273202E-01 -7.41880069870135E-01 5.40106397565108E-01 2.01102727510335E-01 -9.12140965121021E-01 -3.64621235600528E-01 9.07258159945300E-01 - 0.09649691865008 3.89637722355681E-01 9.13388147027905E-01 8.39924230783137E-02 5.29937050007742E-01 7.81290728382116E-01 2.37271865620597E-01 -3.86940362884160E-01 7.74638389178397E-01 -2.43891841502856E-02 - 0.02678485642824 7.31693869040627E-02 8.64037680789979E-02 -5.92030678674540E-01 3.04387021670170E-01 1.84887080242994E-01 -5.86789644315662E-01 -5.98578765061872E-02 5.15952210859838E-01 1.66708441951221E-01 - -Bi TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 1.43232621308929 -3.19165499999448E-01 1.11986804812725E-01 -3.47284400938617E-01 -9.96893767590601E-02 9.56396150423561E-02 -4.04788950884169E-01 -3.28980893566987E-02 - 1.12468860554428 5.81571150305816E-01 -2.88136809451183E-01 4.46924025135444E-01 2.57276610205298E-01 -2.33537381691143E-01 6.28556738360840E-01 1.16665186135438E-01 - 0.24131754499963 -6.34615684394606E-01 2.50384936283737E-01 5.67536262273202E-01 -7.41880069870135E-01 5.40106397565108E-01 2.01102727510335E-01 -9.12140965121021E-01 - 0.09649691865008 3.89637722355681E-01 9.13388147027905E-01 8.39924230783137E-02 5.29937050007742E-01 7.81290728382116E-01 2.37271865620597E-01 -3.86940362884160E-01 - 0.02678485642824 7.31693869040627E-02 8.64037680789979E-02 -5.92030678674540E-01 3.04387021670170E-01 1.84887080242994E-01 -5.86789644315662E-01 -5.98578765061872E-02 - -Bi DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 1.43232621308929 -3.19165499999448E-01 1.11986804812725E-01 -9.96893767590601E-02 9.56396150423561E-02 -3.28980893566987E-02 - 1.12468860554428 5.81571150305816E-01 -2.88136809451183E-01 2.57276610205298E-01 -2.33537381691143E-01 1.16665186135438E-01 - 0.24131754499963 -6.34615684394606E-01 2.50384936283737E-01 -7.41880069870135E-01 5.40106397565108E-01 -9.12140965121021E-01 - 0.09649691865008 3.89637722355681E-01 9.13388147027905E-01 5.29937050007742E-01 7.81290728382116E-01 -3.86940362884160E-01 - 0.02678485642824 7.31693869040627E-02 8.64037680789979E-02 3.04387021670170E-01 1.84887080242994E-01 -5.98578765061872E-02 - -############################################################################################################################# -# Polonium -############################################################################################################################# - -Po TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 1.44469195240930 -3.49320019896467E-02 -5.65889722626849E-01 1.92692424662306E-01 -6.47516961521339E-02 -4.02076284050102E-01 3.76137754119524E-01 -1.53993440240423E-01 2.42438800155655E-01 -3.43984483239198E-01 - 1.30388019100017 1.42398793188747E-01 7.35939772474380E-01 -2.30881359626021E-01 1.48779555740022E-01 5.44973317337721E-01 -4.82449040221397E-01 2.32524078602280E-01 -2.43740725614747E-01 3.85928067885237E-01 - 0.30628660132883 -5.42805862549953E-03 -3.24708899629159E-01 -5.73197086022891E-01 -3.03768201396115E-01 -5.09703882521127E-01 -1.55825114354732E-01 -5.25367262401694E-01 -1.97104554080053E-01 7.93516501326420E-01 - 0.14635175298766 -7.89394046736509E-01 2.47056545869527E-02 -4.88244322004932E-01 -7.22374267165301E-01 -7.35787582294321E-02 -5.34238453174646E-01 -8.03864316789786E-01 8.26428062324410E-03 3.16829426716092E-01 - 0.06231929928166 -5.96095557852850E-01 1.79207238270990E-01 5.85342643124361E-01 -5.99643360337782E-01 5.25477748030004E-01 5.62202029880069E-01 -3.15800913861643E-03 9.18093341269049E-01 5.18158103136362E-02 - -Po TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 1.44469195240930 -3.49320019896467E-02 -5.65889722626849E-01 1.92692424662306E-01 -6.47516961521339E-02 -4.02076284050102E-01 3.76137754119524E-01 -1.53993440240423E-01 - 1.30388019100017 1.42398793188747E-01 7.35939772474380E-01 -2.30881359626021E-01 1.48779555740022E-01 5.44973317337721E-01 -4.82449040221397E-01 2.32524078602280E-01 - 0.30628660132883 -5.42805862549953E-03 -3.24708899629159E-01 -5.73197086022891E-01 -3.03768201396115E-01 -5.09703882521127E-01 -1.55825114354732E-01 -5.25367262401694E-01 - 0.14635175298766 -7.89394046736509E-01 2.47056545869527E-02 -4.88244322004932E-01 -7.22374267165301E-01 -7.35787582294321E-02 -5.34238453174646E-01 -8.03864316789786E-01 - 0.06231929928166 -5.96095557852850E-01 1.79207238270990E-01 5.85342643124361E-01 -5.99643360337782E-01 5.25477748030004E-01 5.62202029880069E-01 -3.15800913861643E-03 - -Po DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 1.44469195240930 -3.49320019896467E-02 -5.65889722626849E-01 -6.47516961521339E-02 -4.02076284050102E-01 -1.53993440240423E-01 - 1.30388019100017 1.42398793188747E-01 7.35939772474380E-01 1.48779555740022E-01 5.44973317337721E-01 2.32524078602280E-01 - 0.30628660132883 -5.42805862549953E-03 -3.24708899629159E-01 -3.03768201396115E-01 -5.09703882521127E-01 -5.25367262401694E-01 - 0.14635175298766 -7.89394046736509E-01 2.47056545869527E-02 -7.22374267165301E-01 -7.35787582294321E-02 -8.03864316789786E-01 - 0.06231929928166 -5.96095557852850E-01 1.79207238270990E-01 -5.99643360337782E-01 5.25477748030004E-01 -3.15800913861643E-03 - -############################################################################################################################# -# Astat -############################################################################################################################# - -At TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 1.61475292337904 -3.33453615782071E-01 -3.28473077500832E-01 6.97788501512484E-01 -1.13953676291878E-01 -2.78040691087874E-01 -7.74688235574997E-01 -1.92310496496350E-01 -4.46554241586789E-01 4.52318099610180E-02 - 1.35333389901230 5.15307962554411E-01 5.41845534062790E-01 1.48908380428286E-01 2.42990210676746E-01 4.65038846600592E-01 -2.35031344219203E-01 3.14681115851788E-01 6.10087583453683E-01 -1.17008881889447E-01 - 0.46951859656378 9.41458070602035E-02 -4.59170559597835E-01 -6.41600079832579E-01 -1.98574654586632E-01 -2.16973315473983E-01 5.78375660610087E-01 -1.55863848870005E-01 -5.09604768826909E-01 6.25301300905205E-01 - 0.20479656659964 -6.41502605552740E-01 1.08075007326135E-01 -1.93985934721165E-01 -5.27626573080574E-01 -5.40821518507174E-01 -8.87253526009597E-02 -9.14501404356719E-01 3.80920780833788E-01 7.57989058964332E-01 - 0.07883403829542 4.50419098098553E-01 -6.13181086273386E-01 2.04049739241124E-01 -7.81120107992289E-01 6.05695394355604E-01 -4.71997024979171E-02 5.81902939382321E-02 -1.53573396636085E-01 -1.36798664113568E-01 - -At TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 1.61475292337904 -3.33453615782071E-01 -3.28473077500832E-01 6.97788501512484E-01 -1.13953676291878E-01 -2.78040691087874E-01 -7.74688235574997E-01 -1.92310496496350E-01 - 1.35333389901230 5.15307962554411E-01 5.41845534062790E-01 1.48908380428286E-01 2.42990210676746E-01 4.65038846600592E-01 -2.35031344219203E-01 3.14681115851788E-01 - 0.46951859656378 9.41458070602035E-02 -4.59170559597835E-01 -6.41600079832579E-01 -1.98574654586632E-01 -2.16973315473983E-01 5.78375660610087E-01 -1.55863848870005E-01 - 0.20479656659964 -6.41502605552740E-01 1.08075007326135E-01 -1.93985934721165E-01 -5.27626573080574E-01 -5.40821518507174E-01 -8.87253526009597E-02 -9.14501404356719E-01 - 0.07883403829542 4.50419098098553E-01 -6.13181086273386E-01 2.04049739241124E-01 -7.81120107992289E-01 6.05695394355604E-01 -4.71997024979171E-02 5.81902939382321E-02 - -At DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 1.61475292337904 -3.33453615782071E-01 -3.28473077500832E-01 -1.13953676291878E-01 -2.78040691087874E-01 -1.92310496496350E-01 - 1.35333389901230 5.15307962554411E-01 5.41845534062790E-01 2.42990210676746E-01 4.65038846600592E-01 3.14681115851788E-01 - 0.46951859656378 9.41458070602035E-02 -4.59170559597835E-01 -1.98574654586632E-01 -2.16973315473983E-01 -1.55863848870005E-01 - 0.20479656659964 -6.41502605552740E-01 1.08075007326135E-01 -5.27626573080574E-01 -5.40821518507174E-01 -9.14501404356719E-01 - 0.07883403829542 4.50419098098553E-01 -6.13181086273386E-01 -7.81120107992289E-01 6.05695394355604E-01 5.81902939382321E-02 - -############################################################################################################################# -# Radon -############################################################################################################################# - -Rn TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 3 4 3 3 2 1 - 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 1.60504967508642E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.37132145230472E-01 -5.60428538144614E-02 -8.03369299096880E-02 -2.83561403901141E-02 - 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 -1.55085638654659E-01 5.59121049341645E-01 1.67252884286955E-01 -7.78593110651424E-01 1.57425921360600E-01 -1.13326537102999E-01 2.02925523429333E-02 - 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -6.17332580685646E-01 -5.57702024477237E-01 -4.58715586933743E-01 -3.16859179531415E-01 -4.23476787614473E-01 8.88409491788345E-01 9.68725422907316E-01 - 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 7.54378608466681E-01 4.43589099853231E-01 -8.68568474705745E-01 6.98719325117752E-02 -8.90361549131489E-01 -4.37529025987194E-01 2.45672946485009E-01 - -Rn TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 3 3 1 - 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 1.60504967508642E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.37132145230472E-01 -5.60428538144614E-02 - 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 -1.55085638654659E-01 5.59121049341645E-01 1.67252884286955E-01 -7.78593110651424E-01 1.57425921360600E-01 - 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -6.17332580685646E-01 -5.57702024477237E-01 -4.58715586933743E-01 -3.16859179531415E-01 -4.23476787614473E-01 - 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 7.54378608466681E-01 4.43589099853231E-01 -8.68568474705745E-01 6.98719325117752E-02 -8.90361549131489E-01 - -Rn DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 2 2 1 - 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.60428538144614E-02 - 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 5.59121049341645E-01 1.67252884286955E-01 1.57425921360600E-01 - 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -5.57702024477237E-01 -4.58715586933743E-01 -4.23476787614473E-01 - 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 4.43589099853231E-01 -8.68568474705745E-01 -8.90361549131489E-01 - - -############################################################################################################################# -# MOLOPT basis sets optimized with PBE0 pseudopotentials -############################################################################################################################# -# -# DZVP -# TZVP -# TZV2P -# - -####################################################################################### -# H -####################################################################################### - -H TZV2P-MOLOPT-PBE0-GTH-q1 TZV2P-MOLOPT-HYB-GTH-q1 - 1 - 2 0 2 5 3 2 1 - 9.40376558777484 5.57995409025206E-02 -4.70579310756749E-02 -9.03982952048893E-02 -9.22922683878503E-02 5.62771387719766E-01 7.80341103329014E-02 - 2.19236236036235 2.26741263852150E-01 -2.37595450605385E-01 -3.31859181820579E-01 3.56629407794935E-01 -1.55610962004131E-01 3.11602862374432E-01 - 0.70785664525623 4.70071809062586E-01 -3.84865803668886E-01 -6.33091997698946E-01 4.70685683046521E-01 -1.55533260185636E-01 6.35783567219683E-05 - 0.37495748172786 5.50419957177599E-01 8.25544608526065E-01 -1.19262368808400E-01 4.93402007633953E-01 7.41061881197701E-01 9.44971331284660E-01 - 0.15142571456720 6.49265104227107E-01 -3.34198093163844E-01 6.83131496493313E-01 6.31907468961614E-01 -2.92763192495008E-01 6.19960707827798E-02 - -H TZVP-MOLOPT-PBE0-GTH-q1 TZVP-MOLOPT-HYB-GTH-q1 - 1 - 2 0 1 5 3 1 - 9.40376558777484 5.57995409025206E-02 -4.70579310756749E-02 -9.03982952048893E-02 -9.22922683878503E-02 - 2.19236236036235 2.26741263852150E-01 -2.37595450605385E-01 -3.31859181820579E-01 3.56629407794935E-01 - 0.70785664525623 4.70071809062586E-01 -3.84865803668886E-01 -6.33091997698946E-01 4.70685683046521E-01 - 0.37495748172786 5.50419957177599E-01 8.25544608526065E-01 -1.19262368808400E-01 4.93402007633953E-01 - 0.15142571456720 6.49265104227107E-01 -3.34198093163844E-01 6.83131496493313E-01 6.31907468961614E-01 - -H DZVP-MOLOPT-PBE0-GTH-q1 DZVP-MOLOPT-HYB-GTH-q1 - 1 - 2 0 1 5 2 1 - 9.40376558777484 5.57995409025206E-02 -4.70579310756749E-02 -9.22922683878503E-02 - 2.19236236036235 2.26741263852150E-01 -2.37595450605385E-01 3.56629407794935E-01 - 0.70785664525623 4.70071809062586E-01 -3.84865803668886E-01 4.70685683046521E-01 - 0.37495748172786 5.50419957177599E-01 8.25544608526065E-01 4.93402007633953E-01 - 0.15142571456720 6.49265104227107E-01 -3.34198093163844E-01 6.31907468961614E-01 - -####################################################################################### -# He -####################################################################################### - -He TZV2P-MOLOPT-PBE0-GTH-q2 TZV2P-MOLOPT-HYB-GTH-q2 - 1 - 2 0 2 5 3 2 1 - 38.54705041099837 1.07244328638899E-02 1.80351136667618E-02 3.17372978174189E-03 -2.02688506663958E-02 5.83979380871240E-01 -2.11372178832871E-01 - 7.18554028635270 2.46963450361592E-01 -6.83741812243378E-01 1.62908000367879E-01 5.93813876830668E-03 5.69484998511552E-01 2.00442749481335E-02 - 1.66669840797926 5.28104997577099E-01 6.77667594575641E-01 2.72223717772185E-01 1.87623083947145E-01 5.69719074667194E-01 4.64363398582191E-01 - 0.15357629404049 2.59609266028180E-01 5.51273253707457E-02 -9.44989097566338E-01 6.69598179673672E-02 -1.65630955959467E-03 8.29825745036517E-01 - 0.48158178082140 7.69806586911055E-01 -2.64385094369371E-01 7.96289132065742E-02 9.79728469193670E-01 -1.00361106941586E-01 2.25113073785230E-01 - -He TZVP-MOLOPT-PBE0-GTH-q2 TZVP-MOLOPT-HYB-GTH-q2 - 1 - 2 0 1 5 3 1 - 38.54705041099837 1.07244328638899E-02 1.80351136667618E-02 3.17372978174189E-03 -2.02688506663958E-02 - 7.18554028635270 2.46963450361592E-01 -6.83741812243378E-01 1.62908000367879E-01 5.93813876830668E-03 - 1.66669840797926 5.28104997577099E-01 6.77667594575641E-01 2.72223717772185E-01 1.87623083947145E-01 - 0.15357629404049 2.59609266028180E-01 5.51273253707457E-02 -9.44989097566338E-01 6.69598179673672E-02 - 0.48158178082140 7.69806586911055E-01 -2.64385094369371E-01 7.96289132065742E-02 9.79728469193670E-01 - -He DZVP-MOLOPT-PBE0-GTH-q2 DZVP-MOLOPT-HYB-GTH-q2 - 1 - 2 0 1 5 2 1 - 38.54705041099837 1.07244328638899E-02 1.80351136667618E-02 -2.02688506663958E-02 - 7.18554028635270 2.46963450361592E-01 -6.83741812243378E-01 5.93813876830668E-03 - 1.66669840797926 5.28104997577099E-01 6.77667594575641E-01 1.87623083947145E-01 - 0.15357629404049 2.59609266028180E-01 5.51273253707457E-02 6.69598179673672E-02 - 0.48158178082140 7.69806586911055E-01 -2.64385094369371E-01 9.79728469193670E-01 - -####################################################################################### -# Li -####################################################################################### - -Li TZV2P-MOLOPT-PBE0-GTH-q3 TZV2P-MOLOPT-HYB-GTH-q3 - 1 - 2 0 2 5 4 2 1 - 7.05027339548382 4.70212080343201E-01 6.53603881588792E-02 -1.07446938144366E-01 -7.31652936334812E-01 -8.20405506143954E-03 1.71860172686032E-01 -7.27670172165824E-03 - 1.96462205080353 6.90697135431791E-01 1.58056143437986E-01 -1.01412260045235E-01 1.75299741735582E-02 -4.87231480498767E-02 -5.60674489588689E-02 1.72910769115635E-02 - 0.63056258093130 4.29493999857787E-01 3.92445663200615E-01 2.72325294990826E-01 5.90085055296356E-01 -2.77963950924245E-01 3.33339922563714E-01 1.94679025088828E-01 - 0.16314292709457 2.04658917950402E-01 -4.75130741960851E-01 -7.56167033755959E-01 3.39249078877749E-01 -7.50264733067419E-01 4.99114795062391E-01 9.18695015972092E-01 - 0.04636444691345 2.74750246578904E-01 -7.68754482692616E-01 5.76386207125736E-01 3.29601388743696E-02 -5.97827417091686E-01 -7.79159444264533E-01 3.43143720749474E-01 - -Li TZVP-MOLOPT-PBE0-GTH-q3 TZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 1 5 4 1 - 7.05027339548382 4.70212080343201E-01 6.53603881588792E-02 -1.07446938144366E-01 -7.31652936334812E-01 -8.20405506143954E-03 - 1.96462205080353 6.90697135431791E-01 1.58056143437986E-01 -1.01412260045235E-01 1.75299741735582E-02 -4.87231480498767E-02 - 0.63056258093130 4.29493999857787E-01 3.92445663200615E-01 2.72325294990826E-01 5.90085055296356E-01 -2.77963950924245E-01 - 0.16314292709457 2.04658917950402E-01 -4.75130741960851E-01 -7.56167033755959E-01 3.39249078877749E-01 -7.50264733067419E-01 - 0.04636444691345 2.74750246578904E-01 -7.68754482692616E-01 5.76386207125736E-01 3.29601388743696E-02 -5.97827417091686E-01 - -Li DZVP-MOLOPT-PBE0-GTH-q3 DZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 1 5 3 1 - 7.05027339548382 4.70212080343201E-01 6.53603881588792E-02 -1.07446938144366E-01 -8.20405506143954E-03 - 1.96462205080353 6.90697135431791E-01 1.58056143437986E-01 -1.01412260045235E-01 -4.87231480498767E-02 - 0.63056258093130 4.29493999857787E-01 3.92445663200615E-01 2.72325294990826E-01 -2.77963950924245E-01 - 0.16314292709457 2.04658917950402E-01 -4.75130741960851E-01 -7.56167033755959E-01 -7.50264733067419E-01 - 0.04636444691345 2.74750246578904E-01 -7.68754482692616E-01 5.76386207125736E-01 -5.97827417091686E-01 - -####################################################################################### -# Be -####################################################################################### - -Be TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 6 4 2 1 - 14.98614535610190 -2.51306349710412E-01 6.30905774035467E-02 -1.75876809352944E-02 -1.10113618387816E-02 4.12247175509069E-03 1.04538573806408E-01 1.90267283650376E-02 - 6.80347843472811 -5.59026258546029E-01 1.51197544889929E-01 -1.41213023596244E-01 1.15182130914441E-02 -7.99429004590891E-03 -1.99004204097274E-01 -2.77332802064030E-02 - 2.11187894497502 -6.07942955509984E-01 3.17108387367060E-01 3.84063674896666E-01 -3.81567314267044E-01 -1.07459722575763E-01 -4.97817271915843E-03 4.43833031427730E-02 - 0.66188617743192 -2.88236338207874E-01 1.34978399159023E-01 -8.09133939684668E-01 2.75226849939425E-01 -3.75225896888499E-01 -7.86798358658170E-01 4.82591268978838E-01 - 0.21869820089081 -3.99819735634248E-01 -6.52688928216046E-01 2.90714087450926E-01 5.58243661684002E-01 -8.25322406526869E-01 7.94192259582604E-02 8.63914607731907E-01 - 0.06586654404629 -1.08646748828110E-01 -6.54506796655516E-01 -3.05011862193811E-01 -6.83203235225602E-01 -4.07946021142687E-01 5.69284779785576E-01 1.32876592489697E-01 - -Be TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 1 6 4 1 - 14.98614535610190 -2.51306349710412E-01 6.30905774035467E-02 -1.75876809352944E-02 -1.10113618387816E-02 4.12247175509069E-03 - 6.80347843472811 -5.59026258546029E-01 1.51197544889929E-01 -1.41213023596244E-01 1.15182130914441E-02 -7.99429004590891E-03 - 2.11187894497502 -6.07942955509984E-01 3.17108387367060E-01 3.84063674896666E-01 -3.81567314267044E-01 -1.07459722575763E-01 - 0.66188617743192 -2.88236338207874E-01 1.34978399159023E-01 -8.09133939684668E-01 2.75226849939425E-01 -3.75225896888499E-01 - 0.21869820089081 -3.99819735634248E-01 -6.52688928216046E-01 2.90714087450926E-01 5.58243661684002E-01 -8.25322406526869E-01 - 0.06586654404629 -1.08646748828110E-01 -6.54506796655516E-01 -3.05011862193811E-01 -6.83203235225602E-01 -4.07946021142687E-01 -Be DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 1 6 3 1 - 14.98614535610190 -2.51306349710412E-01 6.30905774035467E-02 -1.10113618387816E-02 4.12247175509069E-03 - 6.80347843472811 -5.59026258546029E-01 1.51197544889929E-01 1.15182130914441E-02 -7.99429004590891E-03 - 2.11187894497502 -6.07942955509984E-01 3.17108387367060E-01 -3.81567314267044E-01 -1.07459722575763E-01 - 0.66188617743192 -2.88236338207874E-01 1.34978399159023E-01 2.75226849939425E-01 -3.75225896888499E-01 - 0.21869820089081 -3.99819735634248E-01 -6.52688928216046E-01 5.58243661684002E-01 -8.25322406526869E-01 - 0.06586654404629 -1.08646748828110E-01 -6.54506796655516E-01 -6.83203235225602E-01 -4.07946021142687E-01 - -####################################################################################### -# B -####################################################################################### - -B TZV2P-MOLOPT-PBE0-GTH-q3 TZV2P-MOLOPT-HYB-GTH-q3 - 1 - 2 0 3 5 3 3 2 1 - 3.67479481725273 -1.30272398810805E-01 1.35337613534554E-01 -6.13507146931090E-01 -7.37588511183232E-02 9.28978755835896E-02 1.13722944942644E-01 -7.58073843071636E-02 1.26992976118895E-01 4.04741268096131E-02 - 1.42570678835317 -2.19698725483867E-01 1.32610524337094E-01 -5.52477625309754E-01 -1.26760953968484E-01 3.37198158774520E-01 7.58469413928032E-01 2.44452881375435E-01 -4.87211866810507E-01 2.11783107097397E-01 - 0.56491722285073 4.05073884449850E-01 -1.59818878605353E-01 3.22886419158973E-01 -4.78709500428446E-01 5.13093034991379E-01 1.53392480262912E-01 6.28301733951220E-01 -5.20148473576785E-01 1.05171929290500E-01 - 0.21332352291263 7.86939024064267E-01 -3.11837315122066E-01 -4.57220236479455E-01 -6.58885020201854E-01 1.98147176390939E-01 -5.37980706501617E-01 7.18196193395110E-01 6.69839279955485E-01 9.68021302497630E-01 - 0.07050901715185 3.89106274262356E-01 9.17231483398058E-01 7.12142532990156E-02 -5.61425896075212E-01 -7.58380261058240E-01 3.14386301164750E-01 1.54684156197131E-01 -1.65100833795423E-01 -7.33715463056255E-02 - -B TZVP-MOLOPT-PBE0-GTH-q3 TZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 2 5 3 3 1 - 3.67479481725273 -1.30272398810805E-01 1.35337613534554E-01 -6.13507146931090E-01 -7.37588511183232E-02 9.28978755835896E-02 1.13722944942644E-01 -7.58073843071636E-02 - 1.42570678835317 -2.19698725483867E-01 1.32610524337094E-01 -5.52477625309754E-01 -1.26760953968484E-01 3.37198158774520E-01 7.58469413928032E-01 2.44452881375435E-01 - 0.56491722285073 4.05073884449850E-01 -1.59818878605353E-01 3.22886419158973E-01 -4.78709500428446E-01 5.13093034991379E-01 1.53392480262912E-01 6.28301733951220E-01 - 0.21332352291263 7.86939024064267E-01 -3.11837315122066E-01 -4.57220236479455E-01 -6.58885020201854E-01 1.98147176390939E-01 -5.37980706501617E-01 7.18196193395110E-01 - 0.07050901715185 3.89106274262356E-01 9.17231483398058E-01 7.12142532990156E-02 -5.61425896075212E-01 -7.58380261058240E-01 3.14386301164750E-01 1.54684156197131E-01 - -B DZVP-MOLOPT-PBE0-GTH-q3 DZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 2 5 2 2 1 - 3.67479481725273 -1.30272398810805E-01 1.35337613534554E-01 -7.37588511183232E-02 9.28978755835896E-02 -7.58073843071636E-02 - 1.42570678835317 -2.19698725483867E-01 1.32610524337094E-01 -1.26760953968484E-01 3.37198158774520E-01 2.44452881375435E-01 - 0.56491722285073 4.05073884449850E-01 -1.59818878605353E-01 -4.78709500428446E-01 5.13093034991379E-01 6.28301733951220E-01 - 0.21332352291263 7.86939024064267E-01 -3.11837315122066E-01 -6.58885020201854E-01 1.98147176390939E-01 7.18196193395110E-01 - 0.07050901715185 3.89106274262356E-01 9.17231483398058E-01 -5.61425896075212E-01 -7.58380261058240E-01 1.54684156197131E-01 - -####################################################################################### -# C -####################################################################################### - -C TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 3 5 3 3 2 1 - 5.37649556675185 -1.22404309942338E-01 1.51052142999233E-01 -2.91603005508096E-01 -1.02230399503479E-01 7.40025761345854E-02 8.94622998880541E-02 -3.33102657255285E-02 9.86374456561291E-02 7.95121951184048E-02 - 1.95241253925289 -1.29373346346520E-01 2.06617207371748E-01 -1.01805179489666E-01 -3.09172408281985E-01 2.20213934213870E-01 3.39999059653624E-01 2.24862943378639E-01 -4.25828317504440E-02 4.21381944948773E-01 - 0.69884308058897 4.93419910923422E-01 -4.42585619435647E-01 6.21910558850215E-01 -6.76608029554237E-01 4.84079784827656E-01 2.48477330781687E-01 7.92785845721874E-01 -5.17543483541305E-01 3.21750315531954E-01 - 0.25544398452951 7.50469724701437E-01 -1.05635637414093E-01 -6.44963922243512E-01 -6.23090735983644E-01 -3.82982660790289E-01 -6.66883209981747E-01 5.31193096205402E-01 8.40388777086484E-01 8.41599833069726E-01 - 0.08778128068034 4.02009584429917E-01 8.52907768337305E-01 3.19142896525366E-01 -2.18908374551020E-01 -7.51678445453038E-01 6.08212904060281E-01 1.94040151152179E-01 -1.19803183369898E-01 -6.55859949283386E-02 - -C TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 5 3 3 1 - 5.37649556675185 -1.22404309942338E-01 1.51052142999233E-01 -2.91603005508096E-01 -1.02230399503479E-01 7.40025761345854E-02 8.94622998880541E-02 -3.33102657255285E-02 - 1.95241253925289 -1.29373346346520E-01 2.06617207371748E-01 -1.01805179489666E-01 -3.09172408281985E-01 2.20213934213870E-01 3.39999059653624E-01 2.24862943378639E-01 - 0.69884308058897 4.93419910923422E-01 -4.42585619435647E-01 6.21910558850215E-01 -6.76608029554237E-01 4.84079784827656E-01 2.48477330781687E-01 7.92785845721874E-01 - 0.25544398452951 7.50469724701437E-01 -1.05635637414093E-01 -6.44963922243512E-01 -6.23090735983644E-01 -3.82982660790289E-01 -6.66883209981747E-01 5.31193096205402E-01 - 0.08778128068034 4.02009584429917E-01 8.52907768337305E-01 3.19142896525366E-01 -2.18908374551020E-01 -7.51678445453038E-01 6.08212904060281E-01 1.94040151152179E-01 - -C DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 5 2 2 1 - 5.37649556675185 -1.22404309942338E-01 1.51052142999233E-01 -1.02230399503479E-01 7.40025761345854E-02 -3.33102657255285E-02 - 1.95241253925289 -1.29373346346520E-01 2.06617207371748E-01 -3.09172408281985E-01 2.20213934213870E-01 2.24862943378639E-01 - 0.69884308058897 4.93419910923422E-01 -4.42585619435647E-01 -6.76608029554237E-01 4.84079784827656E-01 7.92785845721874E-01 - 0.25544398452951 7.50469724701437E-01 -1.05635637414093E-01 -6.23090735983644E-01 -3.82982660790289E-01 5.31193096205402E-01 - 0.08778128068034 4.02009584429917E-01 8.52907768337305E-01 -2.18908374551020E-01 -7.51678445453038E-01 1.94040151152179E-01 - -####################################################################################### -# N -####################################################################################### - -N TZV2P-MOLOPT-PBE0-GTH-q5 TZV2P-MOLOPT-HYB-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 7.73191180652741 -1.29328265668785E-01 9.16398588113292E-02 -1.74094264181081E-01 -9.93933540194857E-02 4.77455982212432E-02 6.41071280080208E-02 -7.29200672641234E-03 -9.75208123331965E-02 4.93527421522671E-02 - 2.85057084952924 -1.45350914286028E-01 1.33224641925486E-01 -2.14698468180059E-01 -3.12409705172060E-01 1.26174183517461E-01 2.09195546059139E-01 8.15946595948134E-02 -3.61267688090043E-01 1.99171008294586E-02 - 1.00330603111170 4.72662187215565E-01 -3.68726429496676E-01 7.07590182561616E-01 -6.57053215090823E-01 3.52892900056040E-01 5.21322976210574E-01 7.72646415003236E-01 -5.56843407668918E-01 1.49374909683646E-01 - 0.37172658231290 7.89643957793047E-01 -1.29264814983625E-01 -5.99699224353350E-01 -6.43410477137827E-01 -1.20259762045036E-01 -7.55319844919121E-01 6.17550363213716E-01 7.41498654259907E-01 9.81999711234545E-01 - 0.12323676002417 3.39411532085830E-01 9.06192451336220E-01 2.51540710010912E-01 -2.16391237667221E-01 -9.18043911796765E-01 3.31423876620087E-01 1.22221947459383E-01 8.97294658200145E-03 -1.02622217033511E-01 - -N TZVP-MOLOPT-PBE0-GTH-q5 TZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 7.73191180652741 -1.29328265668785E-01 9.16398588113292E-02 -1.74094264181081E-01 -9.93933540194857E-02 4.77455982212432E-02 6.41071280080208E-02 -7.29200672641234E-03 - 2.85057084952924 -1.45350914286028E-01 1.33224641925486E-01 -2.14698468180059E-01 -3.12409705172060E-01 1.26174183517461E-01 2.09195546059139E-01 8.15946595948134E-02 - 1.00330603111170 4.72662187215565E-01 -3.68726429496676E-01 7.07590182561616E-01 -6.57053215090823E-01 3.52892900056040E-01 5.21322976210574E-01 7.72646415003236E-01 - 0.37172658231290 7.89643957793047E-01 -1.29264814983625E-01 -5.99699224353350E-01 -6.43410477137827E-01 -1.20259762045036E-01 -7.55319844919121E-01 6.17550363213716E-01 - 0.12323676002417 3.39411532085830E-01 9.06192451336220E-01 2.51540710010912E-01 -2.16391237667221E-01 -9.18043911796765E-01 3.31423876620087E-01 1.22221947459383E-01 - -N DZVP-MOLOPT-PBE0-GTH-q5 DZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 7.73191180652741 -1.29328265668785E-01 9.16398588113292E-02 -9.93933540194857E-02 4.77455982212432E-02 -7.29200672641234E-03 - 2.85057084952924 -1.45350914286028E-01 1.33224641925486E-01 -3.12409705172060E-01 1.26174183517461E-01 8.15946595948134E-02 - 1.00330603111170 4.72662187215565E-01 -3.68726429496676E-01 -6.57053215090823E-01 3.52892900056040E-01 7.72646415003236E-01 - 0.37172658231290 7.89643957793047E-01 -1.29264814983625E-01 -6.43410477137827E-01 -1.20259762045036E-01 6.17550363213716E-01 - 0.12323676002417 3.39411532085830E-01 9.06192451336220E-01 -2.16391237667221E-01 -9.18043911796765E-01 1.22221947459383E-01 - -####################################################################################### -# O -####################################################################################### - -O TZV2P-MOLOPT-PBE0-GTH-q6 TZV2P-MOLOPT-HYB-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 10.34082423621691 -1.29825249634708E-01 8.18793043945144E-02 -1.54163825083534E-01 -9.31315963557027E-02 6.07168741616306E-02 5.24249215362800E-02 -1.46443819746845E-04 -1.35615599706110E-01 -4.53627038333396E-02 - 3.64864310376424 -1.27684551447027E-01 1.02649506262870E-01 -2.90598920673850E-01 -3.10412801135525E-01 1.66218217874094E-01 1.57277538743803E-01 4.82789843051162E-02 -2.03664714425298E-01 -7.75510089052828E-02 - 1.25503633997207 5.26487514579900E-01 -3.65113179366377E-01 6.61471073309150E-01 -5.97863015525008E-01 4.26686208369503E-01 5.52189434348781E-01 7.18155124032992E-01 -6.65039106707507E-01 7.74070424398802E-02 - 0.43936673910305 7.72667288737258E-01 -8.21060762059065E-02 -6.24492813862270E-01 -6.48920500304752E-01 -1.50379113770831E-02 -7.55332729990090E-01 6.93882202281484E-01 7.03924405563841E-01 9.92909576133937E-01 - 0.14295518532255 3.04365270334762E-01 9.17992274956007E-01 2.53476876555698E-01 -3.41221918409427E-01 -8.86790677695403E-01 3.11568128998934E-01 -2.12090879301656E-02 4.83994939610748E-02 8.17248560335443E-03 - -O TZVP-MOLOPT-PBE0-GTH-q6 TZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 10.34082423621691 -1.29825249634708E-01 8.18793043945144E-02 -1.54163825083534E-01 -9.31315963557027E-02 6.07168741616306E-02 5.24249215362800E-02 -1.46443819746845E-04 - 3.64864310376424 -1.27684551447027E-01 1.02649506262870E-01 -2.90598920673850E-01 -3.10412801135525E-01 1.66218217874094E-01 1.57277538743803E-01 4.82789843051162E-02 - 1.25503633997207 5.26487514579900E-01 -3.65113179366377E-01 6.61471073309150E-01 -5.97863015525008E-01 4.26686208369503E-01 5.52189434348781E-01 7.18155124032992E-01 - 0.43936673910305 7.72667288737258E-01 -8.21060762059065E-02 -6.24492813862270E-01 -6.48920500304752E-01 -1.50379113770831E-02 -7.55332729990090E-01 6.93882202281484E-01 - 0.14295518532255 3.04365270334762E-01 9.17992274956007E-01 2.53476876555698E-01 -3.41221918409427E-01 -8.86790677695403E-01 3.11568128998934E-01 -2.12090879301656E-02 - -O DZVP-MOLOPT-PBE0-GTH-q6 DZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 10.34082423621691 -1.29825249634708E-01 8.18793043945144E-02 -9.31315963557027E-02 6.07168741616306E-02 -1.46443819746845E-04 - 3.64864310376424 -1.27684551447027E-01 1.02649506262870E-01 -3.10412801135525E-01 1.66218217874094E-01 4.82789843051162E-02 - 1.25503633997207 5.26487514579900E-01 -3.65113179366377E-01 -5.97863015525008E-01 4.26686208369503E-01 7.18155124032992E-01 - 0.43936673910305 7.72667288737258E-01 -8.21060762059065E-02 -6.48920500304752E-01 -1.50379113770831E-02 6.93882202281484E-01 - 0.14295518532255 3.04365270334762E-01 9.17992274956007E-01 -3.41221918409427E-01 -8.86790677695403E-01 -2.12090879301656E-02 - -####################################################################################### -# F -####################################################################################### - -F TZV2P-MOLOPT-PBE0-GTH-q7 TZV2P-MOLOPT-HYB-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 13.31501907729122 1.31813146289282E-01 -5.24225688764356E-02 -5.17923286744451E-01 -9.80506809064632E-02 4.64420401614479E-02 6.35659142568778E-02 4.89385522399914E-03 1.52535072278595E-01 5.41962851226601E-02 - 4.62512020147175 1.34547810393351E-01 -5.37398783766778E-02 -2.73506612070950E-02 -3.12727206728056E-01 1.25929415842544E-01 1.88833971660508E-01 2.30296758923593E-02 -1.84322551941015E-01 3.68925101794283E-02 - 1.62272294024072 -5.51865766775749E-01 1.65440705311574E-01 -7.34790083225985E-01 -5.86706702362430E-01 2.77907352966805E-01 6.51110127867809E-01 5.26472480151814E-01 -8.13967424463323E-01 8.50449987353287E-02 - 0.55216173678272 -7.87309125215089E-01 1.14519053917377E-01 4.34902286738320E-01 -6.52997838515906E-01 1.82287680337408E-01 -7.27945836193775E-01 8.49582617686734E-01 5.11993820603492E-01 9.94034575948952E-01 - 0.17330337957192 -2.00276553789357E-01 -9.76667117835106E-01 -4.41695026221838E-02 -3.49223175694863E-01 -9.33554296168888E-01 8.03216449515110E-02 -2.19496600587510E-02 1.34452996051777E-01 -1.90870474316679E-02 - -F TZVP-MOLOPT-PBE0-GTH-q7 TZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 13.31501907729122 1.31813146289282E-01 -5.24225688764356E-02 -5.17923286744451E-01 -9.80506809064632E-02 4.64420401614479E-02 6.35659142568778E-02 4.89385522399914E-03 - 4.62512020147175 1.34547810393351E-01 -5.37398783766778E-02 -2.73506612070950E-02 -3.12727206728056E-01 1.25929415842544E-01 1.88833971660508E-01 2.30296758923593E-02 - 1.62272294024072 -5.51865766775749E-01 1.65440705311574E-01 -7.34790083225985E-01 -5.86706702362430E-01 2.77907352966805E-01 6.51110127867809E-01 5.26472480151814E-01 - 0.55216173678272 -7.87309125215089E-01 1.14519053917377E-01 4.34902286738320E-01 -6.52997838515906E-01 1.82287680337408E-01 -7.27945836193775E-01 8.49582617686734E-01 - 0.17330337957192 -2.00276553789357E-01 -9.76667117835106E-01 -4.41695026221838E-02 -3.49223175694863E-01 -9.33554296168888E-01 8.03216449515110E-02 -2.19496600587510E-02 - -F DZVP-MOLOPT-PBE0-GTH-q7 DZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 13.31501907729122 1.31813146289282E-01 -5.24225688764356E-02 -9.80506809064632E-02 4.64420401614479E-02 4.89385522399914E-03 - 4.62512020147175 1.34547810393351E-01 -5.37398783766778E-02 -3.12727206728056E-01 1.25929415842544E-01 2.30296758923593E-02 - 1.62272294024072 -5.51865766775749E-01 1.65440705311574E-01 -5.86706702362430E-01 2.77907352966805E-01 5.26472480151814E-01 - 0.55216173678272 -7.87309125215089E-01 1.14519053917377E-01 -6.52997838515906E-01 1.82287680337408E-01 8.49582617686734E-01 - 0.17330337957192 -2.00276553789357E-01 -9.76667117835106E-01 -3.49223175694863E-01 -9.33554296168888E-01 -2.19496600587510E-02 - -####################################################################################### -# Ne -####################################################################################### - -Ne TZV2P-MOLOPT-PBE0-GTH-q8 TZV2P-MOLOPT-HYB-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 24.10200121282425 4.27601732346269E-02 -3.69928733586346E-02 -5.94585224013300E-01 -3.85941317760990E-02 1.51233990407883E-02 -1.75289331294151E-02 -1.16240840674055E-02 -6.03502889184015E-01 2.02738729986845E-01 - 8.44470797828778 1.77029820330831E-01 -1.05284608026952E-01 -4.12965487653488E-01 -2.43798797784781E-01 1.16547730316798E-01 -9.53554658079444E-01 -6.66409938994841E-02 -4.36118806979875E-01 -3.79316179879152E-03 - 2.58388174013292 -3.50325148264327E-01 1.69981825382746E-01 -6.70748094101872E-01 -5.67974313125452E-01 2.50472466148658E-01 7.00377418851556E-02 4.50166410045789E-01 -1.07279010810291E-01 5.51057259856691E-01 - 0.81687457865200 -6.52741012767624E-01 6.24630515997794E-01 1.49845681236933E-01 -6.45239508485606E-01 3.54003172560984E-01 2.92242289996078E-01 8.90248337246988E-01 2.44939161672238E-03 8.03310178995165E-01 - 0.24765133873669 -6.46555079667040E-01 -7.53982477354190E-01 5.97593797283465E-02 -4.47374334880833E-01 -8.93383012418316E-01 1.07428677650049E-02 1.52302297140642E-02 6.58839785733429E-01 -9.95553713713180E-02 - -Ne TZVP-MOLOPT-PBE0-GTH-q8 TZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 24.10200121282425 4.27601732346269E-02 -3.69928733586346E-02 -5.94585224013300E-01 -3.85941317760990E-02 1.51233990407883E-02 -1.75289331294151E-02 -1.16240840674055E-02 - 8.44470797828778 1.77029820330831E-01 -1.05284608026952E-01 -4.12965487653488E-01 -2.43798797784781E-01 1.16547730316798E-01 -9.53554658079444E-01 -6.66409938994841E-02 - 2.58388174013292 -3.50325148264327E-01 1.69981825382746E-01 -6.70748094101872E-01 -5.67974313125452E-01 2.50472466148658E-01 7.00377418851556E-02 4.50166410045789E-01 - 0.81687457865200 -6.52741012767624E-01 6.24630515997794E-01 1.49845681236933E-01 -6.45239508485606E-01 3.54003172560984E-01 2.92242289996078E-01 8.90248337246988E-01 - 0.24765133873669 -6.46555079667040E-01 -7.53982477354190E-01 5.97593797283465E-02 -4.47374334880833E-01 -8.93383012418316E-01 1.07428677650049E-02 1.52302297140642E-02 - -Ne DZVP-MOLOPT-PBE0-GTH-q8 DZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 24.10200121282425 4.27601732346269E-02 -3.69928733586346E-02 -3.85941317760990E-02 1.51233990407883E-02 -1.16240840674055E-02 - 8.44470797828778 1.77029820330831E-01 -1.05284608026952E-01 -2.43798797784781E-01 1.16547730316798E-01 -6.66409938994841E-02 - 2.58388174013292 -3.50325148264327E-01 1.69981825382746E-01 -5.67974313125452E-01 2.50472466148658E-01 4.50166410045789E-01 - 0.81687457865200 -6.52741012767624E-01 6.24630515997794E-01 -6.45239508485606E-01 3.54003172560984E-01 8.90248337246988E-01 - 0.24765133873669 -6.46555079667040E-01 -7.53982477354190E-01 -4.47374334880833E-01 -8.93383012418316E-01 1.52302297140642E-02 - -####################################################################################### -# Na -####################################################################################### - -Na TZV2P-MOLOPT-PBE0-GTH-q9 TZV2P-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 23.61424459295386 7.73101787133619E-02 1.23270708885685E-02 -4.54283721839981E-04 1.58940233146438E-01 -6.78553443969012E-02 -1.09924216905285E-02 -3.57632672625338E-02 9.32699304539873E-03 - 10.34415439890878 2.21178907073703E-01 3.93818668674989E-02 -1.15919788760608E-02 5.11884577816103E-01 -2.44467549610827E-01 -4.54607304072457E-02 -6.49591071407827E-02 -2.43338736003494E-02 - 3.71916531818365 -3.02847537908858E-01 -6.15201283818240E-02 2.63274197261207E-02 -6.82430941890249E-01 -5.49291762195795E-01 -1.02985626443247E-01 -4.07514611612864E-01 4.82545267562804E-02 - 1.33769571740957 -7.82369358706211E-01 -2.26334887092532E-01 1.18808650264762E-01 4.77149059033301E-01 -6.60375088096285E-01 -1.34181390377871E-01 -1.40224709028033E-01 8.32971956573089E-02 - 0.49520936436553 -2.70458043382637E-01 -3.03889221218942E-01 3.50767520575714E-01 -1.37996905517180E-01 -3.99157499119749E-01 -5.49211674251311E-02 7.61515480752769E-01 3.22521584905663E-01 - 0.18211132160163 -3.53096176523540E-01 2.99218287953148E-01 -8.19507051600066E-01 -1.51769610063828E-02 -1.18851935570013E-01 2.61343453328903E-01 4.54625772705151E-01 4.55285615131672E-01 - 0.04281496121426 -2.08470908203658E-01 8.72585045686302E-01 4.36379571166892E-01 7.44850442054156E-03 -1.56083569722910E-01 9.47567975740714E-01 -1.48928690252500E-01 8.23862114412116E-01 - -Na TZVP-MOLOPT-PBE0-GTH-q9 TZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 1 7 4 2 - 23.61424459295386 7.73101787133619E-02 1.23270708885685E-02 -4.54283721839981E-04 1.58940233146438E-01 -6.78553443969012E-02 -1.09924216905285E-02 - 10.34415439890878 2.21178907073703E-01 3.93818668674989E-02 -1.15919788760608E-02 5.11884577816103E-01 -2.44467549610827E-01 -4.54607304072457E-02 - 3.71916531818365 -3.02847537908858E-01 -6.15201283818240E-02 2.63274197261207E-02 -6.82430941890249E-01 -5.49291762195795E-01 -1.02985626443247E-01 - 1.33769571740957 -7.82369358706211E-01 -2.26334887092532E-01 1.18808650264762E-01 4.77149059033301E-01 -6.60375088096285E-01 -1.34181390377871E-01 - 0.49520936436553 -2.70458043382637E-01 -3.03889221218942E-01 3.50767520575714E-01 -1.37996905517180E-01 -3.99157499119749E-01 -5.49211674251311E-02 - 0.18211132160163 -3.53096176523540E-01 2.99218287953148E-01 -8.19507051600066E-01 -1.51769610063828E-02 -1.18851935570013E-01 2.61343453328903E-01 - 0.04281496121426 -2.08470908203658E-01 8.72585045686302E-01 4.36379571166892E-01 7.44850442054156E-03 -1.56083569722910E-01 9.47567975740714E-01 - -Na DZVP-MOLOPT-PBE0-GTH-q9 DZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 1 7 3 2 - 23.61424459295386 7.73101787133619E-02 1.23270708885685E-02 -4.54283721839981E-04 -6.78553443969012E-02 -1.09924216905285E-02 - 10.34415439890878 2.21178907073703E-01 3.93818668674989E-02 -1.15919788760608E-02 -2.44467549610827E-01 -4.54607304072457E-02 - 3.71916531818365 -3.02847537908858E-01 -6.15201283818240E-02 2.63274197261207E-02 -5.49291762195795E-01 -1.02985626443247E-01 - 1.33769571740957 -7.82369358706211E-01 -2.26334887092532E-01 1.18808650264762E-01 -6.60375088096285E-01 -1.34181390377871E-01 - 0.49520936436553 -2.70458043382637E-01 -3.03889221218942E-01 3.50767520575714E-01 -3.99157499119749E-01 -5.49211674251311E-02 - 0.18211132160163 -3.53096176523540E-01 2.99218287953148E-01 -8.19507051600066E-01 -1.18851935570013E-01 2.61343453328903E-01 - 0.04281496121426 -2.08470908203658E-01 8.72585045686302E-01 4.36379571166892E-01 -1.56083569722910E-01 9.47567975740714E-01 - -####################################################################################### -# Mg -####################################################################################### - -Mg TZV2P-MOLOPT-PBE0-GTH-q10 TZV2P-MOLOPT-HYB-GTH-q10 - 1 - 2 0 2 7 4 3 1 - 30.84215575374221 4.53572304519953E-02 5.89079046611453E-02 5.29810259844712E-04 -1.68320337180452E-02 6.10177382729902E-02 2.00777742080770E-02 -4.48013994043090E-03 3.91099197892314E-02 - 12.30275298204925 1.45843862122241E-01 1.83772140510974E-01 -5.56605811820439E-03 -7.14437195534226E-02 2.57375400588181E-01 8.81838773351886E-02 -2.80127223833718E-02 -2.14547416108433E-02 - 4.26393750955946 -2.35076600552832E-01 -2.79804529033437E-01 3.24937427347674E-03 6.31045436771129E-02 5.75783085183760E-01 2.01646615635321E-01 -6.34694039639353E-02 3.75470189184340E-02 - 1.49568611063657 -5.98630626619778E-01 -5.58509440596071E-01 -2.26907526391348E-01 -3.86528397434530E-01 6.34633114109158E-01 2.46902471429739E-01 -1.41813934786368E-01 8.64108032969620E-02 - 0.54036093595027 -2.99914808602185E-01 -1.40977621219033E-01 -3.07444444110390E-02 9.10910072462782E-01 3.21685800890947E-01 -3.28455386251750E-02 4.45800800499898E-01 4.50077265021942E-01 - 0.15393567368276 3.14969896066884E-01 -5.68744749648074E-01 7.49706461666395E-01 8.01474242086508E-03 2.52579249904792E-01 -7.60669677312240E-01 4.63460832381225E-01 8.80546020999662E-01 - 0.05577473923817 6.11471770750753E-01 -4.78736889638830E-01 -6.20859206910403E-01 1.06792770874536E-01 1.68734572933908E-01 -5.57226265870341E-01 -7.49347290322590E-01 1.05842633623867E-01 - -Mg TZVP-MOLOPT-PBE0-GTH-q10 TZVP-MOLOPT-HYB-GTH-q10 - 1 - 2 0 1 7 4 2 - 30.84215575374221 4.53572304519953E-02 5.89079046611453E-02 5.29810259844712E-04 -1.68320337180452E-02 6.10177382729902E-02 2.00777742080770E-02 - 12.30275298204925 1.45843862122241E-01 1.83772140510974E-01 -5.56605811820439E-03 -7.14437195534226E-02 2.57375400588181E-01 8.81838773351886E-02 - 4.26393750955946 -2.35076600552832E-01 -2.79804529033437E-01 3.24937427347674E-03 6.31045436771129E-02 5.75783085183760E-01 2.01646615635321E-01 - 1.49568611063657 -5.98630626619778E-01 -5.58509440596071E-01 -2.26907526391348E-01 -3.86528397434530E-01 6.34633114109158E-01 2.46902471429739E-01 - 0.54036093595027 -2.99914808602185E-01 -1.40977621219033E-01 -3.07444444110390E-02 9.10910072462782E-01 3.21685800890947E-01 -3.28455386251750E-02 - 0.15393567368276 3.14969896066884E-01 -5.68744749648074E-01 7.49706461666395E-01 8.01474242086508E-03 2.52579249904792E-01 -7.60669677312240E-01 - 0.05577473923817 6.11471770750753E-01 -4.78736889638830E-01 -6.20859206910403E-01 1.06792770874536E-01 1.68734572933908E-01 -5.57226265870341E-01 - -Mg DZVP-MOLOPT-PBE0-GTH-q10 DZVP-MOLOPT-HYB-GTH-q10 - 1 - 2 0 1 7 3 2 - 30.84215575374221 4.53572304519953E-02 5.89079046611453E-02 5.29810259844712E-04 6.10177382729902E-02 2.00777742080770E-02 - 12.30275298204925 1.45843862122241E-01 1.83772140510974E-01 -5.56605811820439E-03 2.57375400588181E-01 8.81838773351886E-02 - 4.26393750955946 -2.35076600552832E-01 -2.79804529033437E-01 3.24937427347674E-03 5.75783085183760E-01 2.01646615635321E-01 - 1.49568611063657 -5.98630626619778E-01 -5.58509440596071E-01 -2.26907526391348E-01 6.34633114109158E-01 2.46902471429739E-01 - 0.54036093595027 -2.99914808602185E-01 -1.40977621219033E-01 -3.07444444110390E-02 3.21685800890947E-01 -3.28455386251750E-02 - 0.15393567368276 3.14969896066884E-01 -5.68744749648074E-01 7.49706461666395E-01 2.52579249904792E-01 -7.60669677312240E-01 - 0.05577473923817 6.11471770750753E-01 -4.78736889638830E-01 -6.20859206910403E-01 1.68734572933908E-01 -5.57226265870341E-01 - -####################################################################################### -# Al -####################################################################################### - -Al TZV2P-MOLOPT-PBE0-GTH-q3 TZV2P-MOLOPT-HYB-GTH-q3 - 1 - 2 0 3 4 3 3 2 1 - 0.94126725167835 4.66302109366831E-01 -3.50121284289676E-01 -6.24395800622426E-01 1.22149227011621E-01 -5.15736066864909E-02 8.20641839040154E-01 3.40584347479602E-01 2.44172887275313E-01 2.58814168149483E-01 - 0.33080620243729 -3.57592033826916E-01 5.60223555785247E-01 3.98440797969949E-02 -7.85253644373592E-01 4.03354165456479E-01 3.52533766084043E-01 7.67588355744785E-01 2.92193345375745E-01 8.82757055729510E-01 - 0.14729760457524 -8.04476210315435E-01 -3.82379538255529E-01 -4.48388984741005E-01 -6.06401527440678E-01 -4.98515959069407E-01 -3.05928752351460E-01 5.12955410264327E-01 -2.95280176698405E-01 3.89344758662573E-01 - 0.05167804520850 -8.66504886315650E-02 -6.46026735169816E-01 6.38349161378897E-01 -2.70826116921525E-02 -7.65589589045831E-01 3.29658177923851E-01 1.78008891512380E-01 -8.76248975626635E-01 -4.65388636178602E-02 - -Al TZVP-MOLOPT-PBE0-GTH-q3 TZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 2 4 3 3 1 - 0.94126725167835 4.66302109366831E-01 -3.50121284289676E-01 -6.24395800622426E-01 1.22149227011621E-01 -5.15736066864909E-02 8.20641839040154E-01 3.40584347479602E-01 - 0.33080620243729 -3.57592033826916E-01 5.60223555785247E-01 3.98440797969949E-02 -7.85253644373592E-01 4.03354165456479E-01 3.52533766084043E-01 7.67588355744785E-01 - 0.14729760457524 -8.04476210315435E-01 -3.82379538255529E-01 -4.48388984741005E-01 -6.06401527440678E-01 -4.98515959069407E-01 -3.05928752351460E-01 5.12955410264327E-01 - 0.05167804520850 -8.66504886315650E-02 -6.46026735169816E-01 6.38349161378897E-01 -2.70826116921525E-02 -7.65589589045831E-01 3.29658177923851E-01 1.78008891512380E-01 - -Al DZVP-MOLOPT-PBE0-GTH-q3 DZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 2 4 2 2 1 - 0.94126725167835 4.66302109366831E-01 -3.50121284289676E-01 1.22149227011621E-01 -5.15736066864909E-02 3.40584347479602E-01 - 0.33080620243729 -3.57592033826916E-01 5.60223555785247E-01 -7.85253644373592E-01 4.03354165456479E-01 7.67588355744785E-01 - 0.14729760457524 -8.04476210315435E-01 -3.82379538255529E-01 -6.06401527440678E-01 -4.98515959069407E-01 5.12955410264327E-01 - 0.05167804520850 -8.66504886315650E-02 -6.46026735169816E-01 -2.70826116921525E-02 -7.65589589045831E-01 1.78008891512380E-01 - -####################################################################################### -# Si -####################################################################################### - -Si TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.21365863082271 -3.08151749446573E-02 -6.34072471863553E-01 -5.42641279520592E-01 1.36162907866315E-01 6.62714527391055E-02 8.48730515958811E-01 2.78715935684656E-01 2.23925235148550E-01 2.14530548790312E-01 - 0.42880957162127 5.95286306929111E-03 5.70670193748482E-01 1.50997228422596E-01 -7.77588638885866E-01 -4.96367537858365E-01 3.04840077053377E-01 7.88029670429787E-01 3.93027724185281E-01 8.24063867316478E-01 - 0.16590681329427 -8.76412895114549E-01 2.70751967112551E-01 -3.81705514748461E-01 -6.13274545167977E-01 6.67988337026722E-01 -1.81028440212586E-01 5.47416077765143E-01 -6.33000136711980E-01 5.23806887178294E-01 - 0.04260042981395 -4.80536601822737E-01 -4.46072867025778E-01 7.32830934649706E-01 2.66440133243094E-02 5.50471564668465E-01 3.92374492719111E-01 4.07713566364410E-02 -6.28249571434808E-01 -2.28414352378014E-02 - -Si TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.21365863082271 -3.08151749446573E-02 -6.34072471863553E-01 -5.42641279520592E-01 1.36162907866315E-01 6.62714527391055E-02 8.48730515958811E-01 2.78715935684656E-01 - 0.42880957162127 5.95286306929111E-03 5.70670193748482E-01 1.50997228422596E-01 -7.77588638885866E-01 -4.96367537858365E-01 3.04840077053377E-01 7.88029670429787E-01 - 0.16590681329427 -8.76412895114549E-01 2.70751967112551E-01 -3.81705514748461E-01 -6.13274545167977E-01 6.67988337026722E-01 -1.81028440212586E-01 5.47416077765143E-01 - 0.04260042981395 -4.80536601822737E-01 -4.46072867025778E-01 7.32830934649706E-01 2.66440133243094E-02 5.50471564668465E-01 3.92374492719111E-01 4.07713566364410E-02 - -Si DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.21365863082271 -3.08151749446573E-02 -6.34072471863553E-01 1.36162907866315E-01 6.62714527391055E-02 2.78715935684656E-01 - 0.42880957162127 5.95286306929111E-03 5.70670193748482E-01 -7.77588638885866E-01 -4.96367537858365E-01 7.88029670429787E-01 - 0.16590681329427 -8.76412895114549E-01 2.70751967112551E-01 -6.13274545167977E-01 6.67988337026722E-01 5.47416077765143E-01 - 0.04260042981395 -4.80536601822737E-01 -4.46072867025778E-01 2.66440133243094E-02 5.50471564668465E-01 4.07713566364410E-02 - -####################################################################################### -# P -####################################################################################### - -P TZV2P-MOLOPT-PBE0-GTH-q5 TZV2P-MOLOPT-HYB-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.46486261225549 3.83350362566064E-01 3.35317452087815E-01 -7.11902960996371E-01 1.61426165061671E-01 1.29569897699925E-01 1.77732207421681E-01 2.51603510220513E-01 -4.71152878511292E-04 1.61949858105061E-01 - 0.60822081034934 -2.95260205201235E-01 -4.08273238159129E-01 2.16641731253573E-01 -6.65080984528182E-01 -4.45721580403973E-01 5.95999113578243E-01 7.21208411270175E-01 6.66950162333461E-01 7.47606974140384E-01 - 0.22569356915956 -8.39418487719939E-01 4.68172439850882E-02 -5.23615207742622E-01 -7.23988069302115E-01 3.40879884612988E-01 -5.71677606706721E-01 6.45355474983142E-01 -7.45075325560121E-01 6.27401478750580E-01 - 0.07812123803993 -2.47468206481081E-01 8.47751918307494E-01 4.14834483408388E-01 -8.63142674226135E-02 8.17523589040984E-01 5.35145805411050E-01 -8.39118985296701E-03 6.32599555915996E-03 -1.45682669312431E-01 - -P TZVP-MOLOPT-PBE0-GTH-q5 TZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.46486261225549 3.83350362566064E-01 3.35317452087815E-01 -7.11902960996371E-01 1.61426165061671E-01 1.29569897699925E-01 1.77732207421681E-01 2.51603510220513E-01 - 0.60822081034934 -2.95260205201235E-01 -4.08273238159129E-01 2.16641731253573E-01 -6.65080984528182E-01 -4.45721580403973E-01 5.95999113578243E-01 7.21208411270175E-01 - 0.22569356915956 -8.39418487719939E-01 4.68172439850882E-02 -5.23615207742622E-01 -7.23988069302115E-01 3.40879884612988E-01 -5.71677606706721E-01 6.45355474983142E-01 - 0.07812123803993 -2.47468206481081E-01 8.47751918307494E-01 4.14834483408388E-01 -8.63142674226135E-02 8.17523589040984E-01 5.35145805411050E-01 -8.39118985296701E-03 - -P DZVP-MOLOPT-PBE0-GTH-q5 DZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.46486261225549 3.83350362566064E-01 3.35317452087815E-01 1.61426165061671E-01 1.29569897699925E-01 2.51603510220513E-01 - 0.60822081034934 -2.95260205201235E-01 -4.08273238159129E-01 -6.65080984528182E-01 -4.45721580403973E-01 7.21208411270175E-01 - 0.22569356915956 -8.39418487719939E-01 4.68172439850882E-02 -7.23988069302115E-01 3.40879884612988E-01 6.45355474983142E-01 - 0.07812123803993 -2.47468206481081E-01 8.47751918307494E-01 -8.63142674226135E-02 8.17523589040984E-01 -8.39118985296701E-03 - -####################################################################################### -# S -####################################################################################### - -S TZV2P-MOLOPT-PBE0-GTH-q6 TZV2P-MOLOPT-HYB-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.83659095947030 3.72803746003926E-01 -1.31812637810655E-01 2.56559878276949E-01 3.22135672378229E-01 2.14331044549409E-01 -6.28996181588624E-01 -6.56359111506667E-02 -4.82828101700687E-01 -3.30262411007222E-01 - 1.39208197320107 -1.14279794636780E-01 -1.43288136484319E-01 -9.36393612455788E-01 -4.14974000535217E-01 -2.38907656855117E-01 4.88223890340128E-01 4.63441350718008E-01 7.40196513039149E-01 6.28765210001307E-01 - 0.38620456072642 -7.33165669969939E-01 5.64751972580603E-01 1.18110304523198E-01 -7.40576228885045E-01 -2.84085486628765E-01 -5.98215801765616E-01 8.51719381751729E-01 -4.61461066543628E-01 6.86604311155619E-01 - 0.12374068236867 -5.57158501578093E-01 -8.01965802215135E-01 2.08312235300652E-01 -4.19013170045561E-01 9.03482579314762E-01 9.02169106431989E-02 2.35559199269617E-01 7.77163454957459E-02 1.55420624339973E-01 - -S TZVP-MOLOPT-PBE0-GTH-q6 TZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.83659095947030 3.72803746003926E-01 -1.31812637810655E-01 2.56559878276949E-01 3.22135672378229E-01 2.14331044549409E-01 -6.28996181588624E-01 -6.56359111506667E-02 - 1.39208197320107 -1.14279794636780E-01 -1.43288136484319E-01 -9.36393612455788E-01 -4.14974000535217E-01 -2.38907656855117E-01 4.88223890340128E-01 4.63441350718008E-01 - 0.38620456072642 -7.33165669969939E-01 5.64751972580603E-01 1.18110304523198E-01 -7.40576228885045E-01 -2.84085486628765E-01 -5.98215801765616E-01 8.51719381751729E-01 - 0.12374068236867 -5.57158501578093E-01 -8.01965802215135E-01 2.08312235300652E-01 -4.19013170045561E-01 9.03482579314762E-01 9.02169106431989E-02 2.35559199269617E-01 - -S DZVP-MOLOPT-PBE0-GTH-q6 DZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.83659095947030 3.72803746003926E-01 -1.31812637810655E-01 3.22135672378229E-01 2.14331044549409E-01 -6.56359111506667E-02 - 1.39208197320107 -1.14279794636780E-01 -1.43288136484319E-01 -4.14974000535217E-01 -2.38907656855117E-01 4.63441350718008E-01 - 0.38620456072642 -7.33165669969939E-01 5.64751972580603E-01 -7.40576228885045E-01 -2.84085486628765E-01 8.51719381751729E-01 - 0.12374068236867 -5.57158501578093E-01 -8.01965802215135E-01 -4.19013170045561E-01 9.03482579314762E-01 2.35559199269617E-01 - -####################################################################################### -# Cl -####################################################################################### - -Cl TZV2P-MOLOPT-PBE0-GTH-q7 TZV2P-MOLOPT-HYB-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.95736377876919 5.14900988266686E-01 2.40693792976430E-01 -1.28104442415964E-01 3.91491934421244E-01 1.94579618291814E-01 -4.24624922261607E-01 1.03302579489917E-01 -1.51719991846673E-01 -8.80894837945973E-02 - 1.54347371438383 -4.22981434715776E-01 4.84506053505602E-02 -8.97870765280675E-01 -5.31183852831214E-01 -2.06763688400425E-01 -8.12512692066251E-01 2.53080986425568E-01 7.90079486051753E-01 3.40736837991551E-01 - 0.40766941393095 -4.94589672987331E-01 -6.25944067103656E-01 2.66738548390739E-01 -6.13505638411310E-01 -3.32691397032460E-01 3.96050456242181E-01 9.52098239408987E-01 -2.69731069825107E-01 9.35543949131780E-01 - 0.13062819821750 -5.57982735881729E-01 7.40211497966302E-01 3.25987557262530E-01 -4.33807113141348E-01 8.99279702676011E-01 5.15832990020735E-02 1.37067625261757E-01 5.29150828937503E-01 2.99360873066907E-02 - -Cl TZVP-MOLOPT-PBE0-GTH-q7 TZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.95736377876919 5.14900988266686E-01 2.40693792976430E-01 -1.28104442415964E-01 3.91491934421244E-01 1.94579618291814E-01 -4.24624922261607E-01 1.03302579489917E-01 - 1.54347371438383 -4.22981434715776E-01 4.84506053505602E-02 -8.97870765280675E-01 -5.31183852831214E-01 -2.06763688400425E-01 -8.12512692066251E-01 2.53080986425568E-01 - 0.40766941393095 -4.94589672987331E-01 -6.25944067103656E-01 2.66738548390739E-01 -6.13505638411310E-01 -3.32691397032460E-01 3.96050456242181E-01 9.52098239408987E-01 - 0.13062819821750 -5.57982735881729E-01 7.40211497966302E-01 3.25987557262530E-01 -4.33807113141348E-01 8.99279702676011E-01 5.15832990020735E-02 1.37067625261757E-01 - -Cl DZVP-MOLOPT-PBE0-GTH-q7 DZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.95736377876919 5.14900988266686E-01 2.40693792976430E-01 3.91491934421244E-01 1.94579618291814E-01 1.03302579489917E-01 - 1.54347371438383 -4.22981434715776E-01 4.84506053505602E-02 -5.31183852831214E-01 -2.06763688400425E-01 2.53080986425568E-01 - 0.40766941393095 -4.94589672987331E-01 -6.25944067103656E-01 -6.13505638411310E-01 -3.32691397032460E-01 9.52098239408987E-01 - 0.13062819821750 -5.57982735881729E-01 7.40211497966302E-01 -4.33807113141348E-01 8.99279702676011E-01 1.37067625261757E-01 - -####################################################################################### -# Ar -####################################################################################### - -Ar TZV2P-MOLOPT-PBE0-GTH-q8 TZV2P-MOLOPT-HYB-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 24.79366033395445 4.42955922763483E-04 -5.00565178100180E-03 -8.26224984781873E-02 4.05751513102667E-03 -1.05717247547586E-03 -7.90441489384020E-01 2.38852363803068E-02 -8.37321624194039E-01 -5.45551825821335E-02 - 2.35384476686511 3.51476622307734E-01 3.70278349197502E-01 -3.40487528383541E-02 2.27386015887707E-01 -2.01318193116917E-01 1.84524880647850E-02 -3.18396924124315E-01 -3.65429876902917E-01 2.60170368932469E-01 - 1.62385359805284 -2.87191261527383E-01 -1.67600421114139E-01 -9.27384801726040E-01 -4.04431890545135E-01 3.28221676612842E-01 -5.11195317506353E-01 7.60563551333857E-01 -8.61295263194128E-02 1.70511319099695E-01 - 0.45935238454792 -4.06593972662061E-01 -7.01973432111163E-01 3.30210137385910E-01 -5.45289630711261E-01 5.85717653666182E-01 3.35044836284637E-01 5.59389387843714E-01 2.92035404110159E-03 9.33220875383679E-01 - 0.14582958132812 -7.92884927627201E-01 5.84818165773138E-01 1.51436124720972E-01 -6.98121193560646E-01 -7.13214714298390E-01 3.58617147271510E-02 -8.17281551333394E-02 3.97399898027218E-01 -1.71347013367538E-01 - -Ar TZVP-MOLOPT-PBE0-GTH-q8 TZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 24.79366033395445 4.42955922763483E-04 -5.00565178100180E-03 -8.26224984781873E-02 4.05751513102667E-03 -1.05717247547586E-03 -7.90441489384020E-01 2.38852363803068E-02 - 2.35384476686511 3.51476622307734E-01 3.70278349197502E-01 -3.40487528383541E-02 2.27386015887707E-01 -2.01318193116917E-01 1.84524880647850E-02 -3.18396924124315E-01 - 1.62385359805284 -2.87191261527383E-01 -1.67600421114139E-01 -9.27384801726040E-01 -4.04431890545135E-01 3.28221676612842E-01 -5.11195317506353E-01 7.60563551333857E-01 - 0.45935238454792 -4.06593972662061E-01 -7.01973432111163E-01 3.30210137385910E-01 -5.45289630711261E-01 5.85717653666182E-01 3.35044836284637E-01 5.59389387843714E-01 - 0.14582958132812 -7.92884927627201E-01 5.84818165773138E-01 1.51436124720972E-01 -6.98121193560646E-01 -7.13214714298390E-01 3.58617147271510E-02 -8.17281551333394E-02 - -Ar DZVP-MOLOPT-PBE0-GTH-q8 DZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 24.79366033395445 4.42955922763483E-04 -5.00565178100180E-03 4.05751513102667E-03 -1.05717247547586E-03 2.38852363803068E-02 - 2.35384476686511 3.51476622307734E-01 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6.87811841941648E-01 - -K TZVP-MOLOPT-PBE0-GTH-q9 TZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 6 4 3 1 - 2.82679804589034 1.19206428205743E-02 -1.32372783298398E-01 1.15174431572424E-01 -7.83028354802373E-03 -2.04900165488723E-02 -3.39437122812754E-02 -1.30757889783380E-01 2.27796834288420E-04 - 0.44287906077151 -1.22574455377808E-01 8.14839647058334E-01 -4.94810648752871E-01 -1.52147481712976E-01 2.76153862795859E-02 3.93419156192986E-01 -8.78524869027157E-01 3.01500135131628E-02 - 0.32544855965972 4.50918770107482E-01 -2.68006742868527E-01 -2.02203248968727E-01 -4.36461338613813E-01 3.25517504377113E-01 -6.18048287673298E-01 -1.25509496930840E-01 -2.43216404438560E-01 - 0.25062529802058 -2.59422479587013E-01 -9.23518100663976E-02 -1.37571096087742E-01 7.63933658413760E-01 1.40938404269154E-01 5.81821758767276E-01 4.41515042465670E-01 5.88360638667225E-01 - 0.04240511901236 -6.25731055573120E-01 1.13815402210233E-01 5.60818871913709E-01 -3.73830370904839E-01 -9.03315243656544E-01 -2.64889678365102E-02 4.94529866073688E-03 7.70538400375059E-01 - 0.01975216803512 5.68037223344218E-01 4.74555980889369E-01 6.06273457052076E-01 2.50893502696092E-01 2.38775712304111E-01 3.50524295376197E-01 1.95909733825241E-02 -6.24802531025914E-03 - -K DZVP-MOLOPT-PBE0-GTH-q9 DZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 6 3 2 1 - 2.82679804589034 1.19206428205743E-02 -1.32372783298398E-01 1.15174431572424E-01 -2.04900165488723E-02 -3.39437122812754E-02 2.27796834288420E-04 - 0.44287906077151 -1.22574455377808E-01 8.14839647058334E-01 -4.94810648752871E-01 2.76153862795859E-02 3.93419156192986E-01 3.01500135131628E-02 - 0.32544855965972 4.50918770107482E-01 -2.68006742868527E-01 -2.02203248968727E-01 3.25517504377113E-01 -6.18048287673298E-01 -2.43216404438560E-01 - 0.25062529802058 -2.59422479587013E-01 -9.23518100663976E-02 -1.37571096087742E-01 1.40938404269154E-01 5.81821758767276E-01 5.88360638667225E-01 - 0.04240511901236 -6.25731055573120E-01 1.13815402210233E-01 5.60818871913709E-01 -9.03315243656544E-01 -2.64889678365102E-02 7.70538400375059E-01 - 0.01975216803512 5.68037223344218E-01 4.74555980889369E-01 6.06273457052076E-01 2.38775712304111E-01 3.50524295376197E-01 -6.24802531025914E-03 - -####################################################################################### -# Ca -####################################################################################### - -a TZV2P-MOLOPT-PBE0-GTH-q10 TZV2P-MOLOPT-HYB-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 5.37369579898269 -5.63224433951052E-02 5.40183492077031E-02 1.43233028202512E-01 5.01013036300523E-01 -8.33194398143376E-02 3.69465414928772E-02 1.10147821148874E-02 -1.13216281849095E-01 2.55036954230967E-01 - 3.61081839053295 1.28498853864408E-01 -2.76412371499832E-01 -5.08764587248028E-01 7.09216283424679E-01 4.72605934965437E-02 -4.53920586962521E-02 5.46553623413383E-02 2.80748109638147E-01 -3.21634854136124E-01 - 1.22377895144143 -8.43951348180217E-02 2.77629300692113E-01 4.13070844768619E-01 4.63267712976469E-01 6.14728249544125E-01 -3.11993790237499E-01 2.55279170140875E-01 3.55466548964507E-01 -3.54382163018620E-03 - 0.48268346752940 4.49498273451425E-01 5.99357316784500E-01 2.93714329691235E-01 1.25219534690779E-01 6.07657097416149E-01 -3.49457392038821E-01 -5.13853944307849E-02 4.77054414653302E-01 -3.32659298242414E-01 - 0.17394125201028 -7.73232009830120E-01 -1.02328586202840E-01 3.46318643740965E-01 1.21041427308629E-01 3.08645010985577E-01 2.85104270314088E-01 -8.86122847391022E-01 6.70210291773699E-01 5.52480202151033E-03 - 0.04989405706822 4.16241335384711E-01 -6.88403847672669E-01 5.86353699679527E-01 3.24078370565458E-02 3.85259127883154E-01 8.34163937802617E-01 3.79301795151703E-01 3.24412322957292E-01 8.49000519296171E-01 - -Ca TZVP-MOLOPT-PBE0-GTH-q10 TZVP-MOLOPT-HYB-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 5.37369579898269 -5.63224433951052E-02 5.40183492077031E-02 1.43233028202512E-01 5.01013036300523E-01 -8.33194398143376E-02 3.69465414928772E-02 -1.13216281849095E-01 - 3.61081839053295 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6.01767371966522E-01 -6.77039850502819E-01 -7.88702863675982E-01 - 0.05263783635317 -5.26647564791644E-01 4.78350399212447E-01 -6.95415383472624E-01 1.01029890129738E-01 2.53103903039836E-01 7.61279304497805E-01 5.62813388738697E-01 -4.64744343777962E-02 7.57304577583174E-01 6.35413894081036E-01 -1.12153889862246E-01 - -Sc DZVP-MOLOPT-PBE0-GTH-q11 DZVP-MOLOPT-HYB-GTH-q11 - 1 - 2 0 3 6 3 2 2 1 - 7.62614017754678 1.42678049409348E-02 8.89463098807490E-04 -8.10870552353129E-03 -1.31921464172428E-01 3.52804384562607E-02 9.12998904531772E-02 -1.95883631044223E-02 1.20163182507690E-03 - 3.36653668814655 4.29376264168385E-01 3.58840466460281E-02 -2.34214871726042E-01 1.03361841521694E-01 -3.43671967505839E-02 2.92970666834169E-01 -4.70255918988711E-02 -1.24920740271481E-02 - 1.37859305643537 -4.77883513038795E-01 7.81423213848626E-02 3.49765659610800E-01 6.58971479595480E-01 -2.49198595703870E-01 4.79360873594335E-01 -7.53371474773336E-02 -7.68557777778244E-02 - 0.53682600966759 -2.73557202136723E-01 3.87084141527220E-01 5.70120254393206E-01 6.23087073181999E-01 -2.79642185965898E-01 7.04375176370164E-01 -2.36843853108973E-01 -5.99420546367653E-01 - 0.18475849172927 -4.84632439210200E-01 -7.83550945766588E-01 -1.18751699248294E-01 2.92182408072564E-01 5.26999349829401E-01 4.21593891212409E-01 6.01767371966522E-01 -7.88702863675982E-01 - 0.05263783635317 -5.26647564791644E-01 4.78350399212447E-01 -6.95415383472624E-01 2.53103903039836E-01 7.61279304497805E-01 -4.64744343777962E-02 7.57304577583174E-01 -1.12153889862246E-01 - -####################################################################################### -# Ti -####################################################################################### - -Ti TZV2P-MOLOPT-PBE0-GTH-q12 TZV2P-MOLOPT-HYB-GTH-q12 - 1 - 2 0 3 6 4 3 2 2 - 5.97771299307854 2.59252457203095E-02 -6.94324438562455E-02 2.76940322737758E-02 9.47626645662621E-03 -2.54510166275673E-01 5.83872778799501E-02 6.87457955045394E-02 1.45111457558333E-01 -6.28042113250272E-02 -3.72049989312669E-03 -5.26636916578061E-03 - 3.66476815773780 1.93777829914515E-01 -3.80458852633057E-01 9.39022869192678E-02 2.40225662808567E-01 2.08390564085392E-01 -4.85600999141574E-02 -7.43163804759876E-02 2.38935422873717E-01 -8.92206053956737E-02 1.48909610355343E-02 2.35173663307709E-02 - 1.39816354891461 -4.22621635493996E-01 5.45826666467216E-01 3.86399038149856E-03 -5.34563690847193E-01 6.70018969114269E-01 -3.19670803993616E-01 2.80425711061670E-01 5.53972228196684E-01 -1.99924446167683E-01 9.62291840369397E-02 3.37536634078526E-01 - 0.55009783336340 -5.79122359075542E-01 2.56096437905695E-01 2.42450255348553E-01 7.34654653690769E-01 5.15794941359151E-01 -2.68099582068465E-01 -2.20255312113755E-01 5.76599085767467E-01 -4.03038457370500E-01 6.71837330604114E-01 6.45576790114290E-01 - 0.20387246653315 3.04011025258747E-01 4.51045188310734E-01 -7.60482820085077E-01 3.30165436140461E-01 3.32692088506291E-01 6.36557042124112E-01 -6.42554108268456E-01 5.19369654595337E-01 5.72047233420547E-01 7.33295417795864E-01 -6.47661021094049E-01 - 0.05809465776171 5.96123793536416E-01 5.32424924247843E-01 5.94377173773482E-01 8.78454114836383E-02 2.57184917526641E-01 6.44174794422359E-01 6.70614887399582E-01 1.12942264657202E-01 6.77087509154852E-01 3.76403074628295E-02 2.21932488186740E-01 - -Ti TZVP-MOLOPT-PBE0-GTH-q12 TZVP-MOLOPT-HYB-GTH-q12 - 1 - 2 0 3 6 4 3 2 1 - 5.97771299307854 2.59252457203095E-02 -6.94324438562455E-02 2.76940322737758E-02 9.47626645662621E-03 -2.54510166275673E-01 5.83872778799501E-02 6.87457955045394E-02 1.45111457558333E-01 -6.28042113250272E-02 -3.72049989312669E-03 - 3.66476815773780 1.93777829914515E-01 -3.80458852633057E-01 9.39022869192678E-02 2.40225662808567E-01 2.08390564085392E-01 -4.85600999141574E-02 -7.43163804759876E-02 2.38935422873717E-01 -8.92206053956737E-02 1.48909610355343E-02 - 1.39816354891461 -4.22621635493996E-01 5.45826666467216E-01 3.86399038149856E-03 -5.34563690847193E-01 6.70018969114269E-01 -3.19670803993616E-01 2.80425711061670E-01 5.53972228196684E-01 -1.99924446167683E-01 9.62291840369397E-02 - 0.55009783336340 -5.79122359075542E-01 2.56096437905695E-01 2.42450255348553E-01 7.34654653690769E-01 5.15794941359151E-01 -2.68099582068465E-01 -2.20255312113755E-01 5.76599085767467E-01 -4.03038457370500E-01 6.71837330604114E-01 - 0.20387246653315 3.04011025258747E-01 4.51045188310734E-01 -7.60482820085077E-01 3.30165436140461E-01 3.32692088506291E-01 6.36557042124112E-01 -6.42554108268456E-01 5.19369654595337E-01 5.72047233420547E-01 7.33295417795864E-01 - 0.05809465776171 5.96123793536416E-01 5.32424924247843E-01 5.94377173773482E-01 8.78454114836383E-02 2.57184917526641E-01 6.44174794422359E-01 6.70614887399582E-01 1.12942264657202E-01 6.77087509154852E-01 3.76403074628295E-02 - -Ti DZVP-MOLOPT-PBE0-GTH-q12 DZVP-MOLOPT-HYB-GTH-q12 - 1 - 2 0 2 6 3 2 2 - 5.97771299307854 2.59252457203095E-02 -6.94324438562455E-02 2.76940322737758E-02 -2.54510166275673E-01 5.83872778799501E-02 1.45111457558333E-01 -6.28042113250272E-02 - 3.66476815773780 1.93777829914515E-01 -3.80458852633057E-01 9.39022869192678E-02 2.08390564085392E-01 -4.85600999141574E-02 2.38935422873717E-01 -8.92206053956737E-02 - 1.39816354891461 -4.22621635493996E-01 5.45826666467216E-01 3.86399038149856E-03 6.70018969114269E-01 -3.19670803993616E-01 5.53972228196684E-01 -1.99924446167683E-01 - 0.55009783336340 -5.79122359075542E-01 2.56096437905695E-01 2.42450255348553E-01 5.15794941359151E-01 -2.68099582068465E-01 5.76599085767467E-01 -4.03038457370500E-01 - 0.20387246653315 3.04011025258747E-01 4.51045188310734E-01 -7.60482820085077E-01 3.32692088506291E-01 6.36557042124112E-01 5.19369654595337E-01 5.72047233420547E-01 - 0.05809465776171 5.96123793536416E-01 5.32424924247843E-01 5.94377173773482E-01 2.57184917526641E-01 6.44174794422359E-01 1.12942264657202E-01 6.77087509154852E-01 - -####################################################################################### -# V -####################################################################################### - -V TZV2P-MOLOPT-PBE0-GTH-q13 TZV2P-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 6.80003333752556 1.39287455430658E-01 7.07797666420672E-02 2.51998019722959E-02 4.94915827954248E-02 -2.03411841221724E-01 4.06788652245988E-02 5.60896381820966E-02 1.76970302509071E-01 -2.36103364372848E-02 8.11089225077036E-02 6.99335971971965E-03 -4.21520108805006E-02 - 3.42341833228843 3.19007546590952E-01 1.74103586403553E-01 -2.68120412999647E-02 4.70893429040145E-02 2.42013410127093E-01 -5.88249881975719E-02 -6.47670201428597E-02 3.39893655075331E-01 -2.98047645852226E-02 1.52684704830713E-01 -3.07727376927759E-02 6.81712435646556E-02 - 1.46167895757363 -5.84343698958233E-01 -4.56452168762848E-01 2.70646236230810E-01 -5.01369913265879E-01 6.89181016460861E-01 -3.57020236784868E-01 3.47644926192693E-01 5.61279920542299E-01 -4.95024042191228E-02 3.17441698700016E-01 -8.49985155113222E-02 -8.72069250427274E-01 - 0.57896022359238 -1.54755376750121E-01 -4.55570877999988E-01 2.87805699686165E-01 8.21261703009644E-01 5.13353365557488E-01 -1.86975844238850E-01 -3.81377651532310E-01 6.62113724755796E-01 -2.34908516975261E-01 -3.41541752956447E-02 -7.83111710472468E-01 -1.61921284182491E-01 - 0.21478399303159 -5.49939327835646E-01 1.21790103454687E-01 -7.80818720595607E-01 2.19309131348129E-01 3.08849775927927E-01 6.33439856272410E-01 -5.76737772366634E-01 3.13487858962898E-01 7.10608595875863E-01 -6.23462840279699E-01 -6.15235827047706E-01 3.22406217540150E-01 - 0.06471190562433 -4.59339896516828E-01 7.30720144300144E-01 4.82583364851690E-01 1.46267245704790E-01 2.57221299078221E-01 6.56669919647937E-01 6.27476549139619E-01 -3.80715620676764E-02 6.60270514348235E-01 6.92435607567296E-01 -5.56716629069557E-04 3.20790960921498E-01 - -V TZVP-MOLOPT-PBE0-GTH-q13 TZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 6.80003333752556 1.39287455430658E-01 7.07797666420672E-02 2.51998019722959E-02 4.94915827954248E-02 -2.03411841221724E-01 4.06788652245988E-02 5.60896381820966E-02 1.76970302509071E-01 -2.36103364372848E-02 8.11089225077036E-02 6.99335971971965E-03 - 3.42341833228843 3.19007546590952E-01 1.74103586403553E-01 -2.68120412999647E-02 4.70893429040145E-02 2.42013410127093E-01 -5.88249881975719E-02 -6.47670201428597E-02 3.39893655075331E-01 -2.98047645852226E-02 1.52684704830713E-01 -3.07727376927759E-02 - 1.46167895757363 -5.84343698958233E-01 -4.56452168762848E-01 2.70646236230810E-01 -5.01369913265879E-01 6.89181016460861E-01 -3.57020236784868E-01 3.47644926192693E-01 5.61279920542299E-01 -4.95024042191228E-02 3.17441698700016E-01 -8.49985155113222E-02 - 0.57896022359238 -1.54755376750121E-01 -4.55570877999988E-01 2.87805699686165E-01 8.21261703009644E-01 5.13353365557488E-01 -1.86975844238850E-01 -3.81377651532310E-01 6.62113724755796E-01 -2.34908516975261E-01 -3.41541752956447E-02 -7.83111710472468E-01 - 0.21478399303159 -5.49939327835646E-01 1.21790103454687E-01 -7.80818720595607E-01 2.19309131348129E-01 3.08849775927927E-01 6.33439856272410E-01 -5.76737772366634E-01 3.13487858962898E-01 7.10608595875863E-01 -6.23462840279699E-01 -6.15235827047706E-01 - 0.06471190562433 -4.59339896516828E-01 7.30720144300144E-01 4.82583364851690E-01 1.46267245704790E-01 2.57221299078221E-01 6.56669919647937E-01 6.27476549139619E-01 -3.80715620676764E-02 6.60270514348235E-01 6.92435607567296E-01 -5.56716629069557E-04 - -V DZVP-MOLOPT-PBE0-GTH-q13 DZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 6.80003333752556 1.39287455430658E-01 7.07797666420672E-02 2.51998019722959E-02 -2.03411841221724E-01 4.06788652245988E-02 1.76970302509071E-01 -2.36103364372848E-02 6.99335971971965E-03 - 3.42341833228843 3.19007546590952E-01 1.74103586403553E-01 -2.68120412999647E-02 2.42013410127093E-01 -5.88249881975719E-02 3.39893655075331E-01 -2.98047645852226E-02 -3.07727376927759E-02 - 1.46167895757363 -5.84343698958233E-01 -4.56452168762848E-01 2.70646236230810E-01 6.89181016460861E-01 -3.57020236784868E-01 5.61279920542299E-01 -4.95024042191228E-02 -8.49985155113222E-02 - 0.57896022359238 -1.54755376750121E-01 -4.55570877999988E-01 2.87805699686165E-01 5.13353365557488E-01 -1.86975844238850E-01 6.62113724755796E-01 -2.34908516975261E-01 -7.83111710472468E-01 - 0.21478399303159 -5.49939327835646E-01 1.21790103454687E-01 -7.80818720595607E-01 3.08849775927927E-01 6.33439856272410E-01 3.13487858962898E-01 7.10608595875863E-01 -6.15235827047706E-01 - 0.06471190562433 -4.59339896516828E-01 7.30720144300144E-01 4.82583364851690E-01 2.57221299078221E-01 6.56669919647937E-01 -3.80715620676764E-02 6.60270514348235E-01 -5.56716629069557E-04 - -####################################################################################### -# Cr -####################################################################################### - -Cr TZV2P-MOLOPT-PBE0-GTH-q14 TZV2P-MOLOPT-HYB-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 7.24502649656996 1.57501473648934E-01 2.10103695729405E-02 1.81224206652532E-02 3.18485947876296E-01 -1.59292008479250E-01 -3.19332846224469E-03 2.82760999968029E-02 2.80014135630494E-01 -6.27904019497091E-02 5.70775839405369E-02 6.79049742311113E-03 -2.78506971707838E-03 - 3.44649128992094 3.58566612279616E-01 8.34076187828346E-02 5.80791861521815E-02 5.45551667951881E-01 1.97265173434361E-01 -3.18979032390767E-02 -1.32367018217924E-02 3.34745786347429E-01 -9.20217274018935E-02 7.85835954933291E-02 -4.29419624635976E-02 -1.52228537337769E-02 - 1.64241609525367 -7.16679860327343E-01 -3.40760205332708E-01 -1.28249419527346E-01 -1.11703194249655E-01 7.55388451278433E-01 -2.32554000150684E-01 1.18258286908639E-01 6.12200526721023E-01 -1.29358127001332E-01 1.50094062708417E-01 -6.82386871156759E-02 -5.54977267783267E-02 - 0.65702159921352 -2.67611484873848E-01 -4.88294553381110E-01 2.83599626611531E-01 6.52210410695879E-01 5.38545221837724E-01 -1.46312231534667E-01 -8.40948547252013E-02 6.34784326171659E-01 -6.69489321241779E-02 -1.50843678772361E-01 -6.26085836260132E-01 -4.44019977089270E-02 - 0.24845790525039 -2.87782968349641E-01 4.25227138438214E-01 -7.37517385438157E-01 3.93699311515921E-01 2.40467752315936E-01 7.63739481985721E-01 -5.87846128778272E-01 1.77517244139649E-01 9.27014021759934E-01 -3.04163700579198E-01 -7.73278728281672E-01 -3.46968023787344E-02 - 0.10343784906119 -4.22561598408323E-01 6.76191190296788E-01 5.96229679199464E-01 8.99161124965068E-02 1.31320596981609E-01 5.83254402465791E-01 7.95239092198335E-01 1.68625244879623E-02 3.27137105867828E-01 9.23455016822651E-01 -5.92443466229622E-02 9.96747262317513E-01 - -Cr TZVP-MOLOPT-PBE0-GTH-q14 TZVP-MOLOPT-HYB-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 7.24502649656996 1.57501473648934E-01 2.10103695729405E-02 1.81224206652532E-02 3.18485947876296E-01 -1.59292008479250E-01 -3.19332846224469E-03 2.82760999968029E-02 2.80014135630494E-01 -6.27904019497091E-02 5.70775839405369E-02 6.79049742311113E-03 - 3.44649128992094 3.58566612279616E-01 8.34076187828346E-02 5.80791861521815E-02 5.45551667951881E-01 1.97265173434361E-01 -3.18979032390767E-02 -1.32367018217924E-02 3.34745786347429E-01 -9.20217274018935E-02 7.85835954933291E-02 -4.29419624635976E-02 - 1.64241609525367 -7.16679860327343E-01 -3.40760205332708E-01 -1.28249419527346E-01 -1.11703194249655E-01 7.55388451278433E-01 -2.32554000150684E-01 1.18258286908639E-01 6.12200526721023E-01 -1.29358127001332E-01 1.50094062708417E-01 -6.82386871156759E-02 - 0.65702159921352 -2.67611484873848E-01 -4.88294553381110E-01 2.83599626611531E-01 6.52210410695879E-01 5.38545221837724E-01 -1.46312231534667E-01 -8.40948547252013E-02 6.34784326171659E-01 -6.69489321241779E-02 -1.50843678772361E-01 -6.26085836260132E-01 - 0.24845790525039 -2.87782968349641E-01 4.25227138438214E-01 -7.37517385438157E-01 3.93699311515921E-01 2.40467752315936E-01 7.63739481985721E-01 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6.47236095932085E-03 - 1.00583223616755 2.68953381863344E-01 -5.18747426186619E-01 5.34320110272396E-03 -2.42660593848431E-01 4.99525625478796E-01 -2.21656636590744E-01 1.06601179445883E-01 - 0.37930939334260 -7.36956513819882E-02 4.37580754610151E-01 5.78366329282166E-02 5.68991669949210E-01 2.55831124819654E-01 7.37806834518168E-01 7.59700139707791E-01 - 0.14410888504342 -7.29828122549166E-01 3.17135149698515E-01 -2.25339279253717E-01 7.71852963560717E-01 6.05755262173457E-02 4.60575322975473E-01 5.80957113686212E-01 - 0.05295083876420 -6.23818375434037E-01 -6.50493074933945E-01 -9.72428992153023E-01 -1.46102291313740E-01 -4.94717425080859E-03 4.21542134434154E-01 2.71916933826213E-01 - -####################################################################################### -# Ga -####################################################################################### - -Ga TZV2P-MOLOPT-PBE0-GTH-q13 TZV2P-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 6.93154002995860 -5.00241310626182E-03 2.52172039502921E-03 -2.76756504149114E-02 -3.65539404134048E-03 1.90099427458175E-03 8.02687051620287E-03 -4.90495017955247E-01 -1.64516797331696E-01 1.24434450337238E-02 -2.90124120792499E-03 -4.56193338469716E-03 - 3.02627682024122 -1.83650008041960E-02 -3.76071559360489E-02 1.49773742145267E-01 3.42926539588386E-02 -1.36227009585906E-02 -6.61387624742317E-02 -6.22249219694481E-01 -2.46926984614553E-01 6.29678035270196E-02 1.21308015159482E-02 3.43861030439370E-02 - 1.10720682893757 4.23467774566614E-01 3.00402782816629E-01 -5.75755766986108E-01 2.22338226768509E-01 -6.16846202337443E-02 -5.53959644582675E-01 -4.54968450547828E-01 -2.52355881639118E-01 5.80508470762009E-02 7.93752506922427E-02 1.65182433463623E-01 - 0.40390898445282 -2.69261005277802E-01 -3.50614893387881E-01 4.41667788486723E-01 -5.97724330595079E-01 2.12494795300389E-01 5.33511910277351E-01 -3.62700187421824E-01 6.17902464936150E-01 -3.54065663138345E-01 9.18145548848955E-01 3.30547880519039E-01 - 0.16236811659466 -8.27363225351000E-01 -7.76693763461338E-04 -5.55858073700089E-01 -7.68978822453104E-01 -2.17999095365977E-01 -5.67495843214602E-01 -1.59552425585433E-01 5.69798071065830E-01 -1.65119000396501E-01 3.86110111228900E-01 -8.56688216570518E-01 - 0.06049344226772 -2.51557847990781E-01 8.86231405506530E-01 3.75843781158911E-01 2.78129489554794E-02 -9.50435780184985E-01 2.86362454152580E-01 -9.06413398553782E-02 3.76569380994417E-01 9.16451601255012E-01 3.83631224906829E-02 3.58238672716777E-01 - -Ga TZVP-MOLOPT-PBE0-GTH-q13 TZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 6.93154002995860 -5.00241310626182E-03 2.52172039502921E-03 -2.76756504149114E-02 -3.65539404134048E-03 1.90099427458175E-03 8.02687051620287E-03 -4.90495017955247E-01 -1.64516797331696E-01 1.24434450337238E-02 -2.90124120792499E-03 - 3.02627682024122 -1.83650008041960E-02 -3.76071559360489E-02 1.49773742145267E-01 3.42926539588386E-02 -1.36227009585906E-02 -6.61387624742317E-02 -6.22249219694481E-01 -2.46926984614553E-01 6.29678035270196E-02 1.21308015159482E-02 - 1.10720682893757 4.23467774566614E-01 3.00402782816629E-01 -5.75755766986108E-01 2.22338226768509E-01 -6.16846202337443E-02 -5.53959644582675E-01 -4.54968450547828E-01 -2.52355881639118E-01 5.80508470762009E-02 7.93752506922427E-02 - 0.40390898445282 -2.69261005277802E-01 -3.50614893387881E-01 4.41667788486723E-01 -5.97724330595079E-01 2.12494795300389E-01 5.33511910277351E-01 -3.62700187421824E-01 6.17902464936150E-01 -3.54065663138345E-01 9.18145548848955E-01 - 0.16236811659466 -8.27363225351000E-01 -7.76693763461338E-04 -5.55858073700089E-01 -7.68978822453104E-01 -2.17999095365977E-01 -5.67495843214602E-01 -1.59552425585433E-01 5.69798071065830E-01 -1.65119000396501E-01 3.86110111228900E-01 - 0.06049344226772 -2.51557847990781E-01 8.86231405506530E-01 3.75843781158911E-01 2.78129489554794E-02 -9.50435780184985E-01 2.86362454152580E-01 -9.06413398553782E-02 3.76569380994417E-01 9.16451601255012E-01 3.83631224906829E-02 - -Ga DZVP-MOLOPT-PBE0-GTH-q13 DZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 6.93154002995860 -5.00241310626182E-03 2.52172039502921E-03 -3.65539404134048E-03 1.90099427458175E-03 -4.90495017955247E-01 -1.64516797331696E-01 -2.90124120792499E-03 - 3.02627682024122 -1.83650008041960E-02 -3.76071559360489E-02 3.42926539588386E-02 -1.36227009585906E-02 -6.22249219694481E-01 -2.46926984614553E-01 1.21308015159482E-02 - 1.10720682893757 4.23467774566614E-01 3.00402782816629E-01 2.22338226768509E-01 -6.16846202337443E-02 -4.54968450547828E-01 -2.52355881639118E-01 7.93752506922427E-02 - 0.40390898445282 -2.69261005277802E-01 -3.50614893387881E-01 -5.97724330595079E-01 2.12494795300389E-01 -3.62700187421824E-01 6.17902464936150E-01 9.18145548848955E-01 - 0.16236811659466 -8.27363225351000E-01 -7.76693763461338E-04 -7.68978822453104E-01 -2.17999095365977E-01 -1.59552425585433E-01 5.69798071065830E-01 3.86110111228900E-01 - 0.06049344226772 -2.51557847990781E-01 8.86231405506530E-01 2.78129489554794E-02 -9.50435780184985E-01 -9.06413398553782E-02 3.76569380994417E-01 3.83631224906829E-02 - -####################################################################################### -# Ge -####################################################################################### - -Ge TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 2.48056097542309 -2.04231973704626E-01 1.21515283405927E-01 -1.42915581100669E-01 2.59030170722879E-02 -3.10158008028939E-02 -8.84938511862437E-01 -1.50294255424078E-01 -3.49311370349080E-02 -2.95437704280863E-01 - 1.67790085056403 5.02955284280550E-01 -2.82123233343469E-01 7.75195352819463E-01 7.70703734964564E-02 8.18937406565779E-03 4.64477644099080E-01 2.31723780929775E-01 4.97870048060196E-02 4.17688465199341E-01 - 0.28835417023733 -6.55601481723509E-01 4.26732851706485E-01 6.14572384247554E-01 -9.80912668930420E-01 1.76959344515435E-01 7.17243238621460E-03 9.46952738579671E-01 -1.87821727380222E-01 8.58342649578758E-01 - 0.08435423678050 -5.24892350956768E-01 -8.50611303934444E-01 3.07910078763807E-02 -1.76633878877947E-01 -9.83695249882623E-01 3.30591071949608E-02 1.64305316513475E-01 9.80318350609537E-01 3.87402225443944E-02 - -Ge TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 2.48056097542309 -2.04231973704626E-01 1.21515283405927E-01 -1.42915581100669E-01 2.59030170722879E-02 -3.10158008028939E-02 -8.84938511862437E-01 -1.50294255424078E-01 - 1.67790085056403 5.02955284280550E-01 -2.82123233343469E-01 7.75195352819463E-01 7.70703734964564E-02 8.18937406565779E-03 4.64477644099080E-01 2.31723780929775E-01 - 0.28835417023733 -6.55601481723509E-01 4.26732851706485E-01 6.14572384247554E-01 -9.80912668930420E-01 1.76959344515435E-01 7.17243238621460E-03 9.46952738579671E-01 - 0.08435423678050 -5.24892350956768E-01 -8.50611303934444E-01 3.07910078763807E-02 -1.76633878877947E-01 -9.83695249882623E-01 3.30591071949608E-02 1.64305316513475E-01 - -Ge DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 2.48056097542309 -2.04231973704626E-01 1.21515283405927E-01 2.59030170722879E-02 -3.10158008028939E-02 -1.50294255424078E-01 - 1.67790085056403 5.02955284280550E-01 -2.82123233343469E-01 7.70703734964564E-02 8.18937406565779E-03 2.31723780929775E-01 - 0.28835417023733 -6.55601481723509E-01 4.26732851706485E-01 -9.80912668930420E-01 1.76959344515435E-01 9.46952738579671E-01 - 0.08435423678050 -5.24892350956768E-01 -8.50611303934444E-01 -1.76633878877947E-01 -9.83695249882623E-01 1.64305316513475E-01 - -####################################################################################### -# As -####################################################################################### - -As TZV2P-MOLOPT-PBE0-GTH-q5 TZV2P-MOLOPT-HYB-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.11951779332153 6.79495627001858E-01 1.64308254920376E-01 9.40381699899292E-02 4.49783004612814E-01 -2.87758627322148E-01 -7.64405205657272E-01 -1.42605284371972E-01 6.62424357432677E-02 -2.85045285956542E-01 - 0.94226569732698 -5.20770630697289E-01 -1.46491391121093E-01 -5.79010137643546E-01 -5.03055142605086E-01 3.05902509128260E-01 -2.93052047331041E-02 2.79065546208894E-01 -8.69497587896794E-01 5.01795166171439E-01 - 0.25388268518287 -3.66237054921072E-01 -3.80924394432562E-01 7.79686969684999E-01 -5.41578704073136E-01 2.76891653160516E-01 -6.42938673717795E-01 9.28168914302517E-01 1.72546853109657E-01 8.16670395164480E-01 - 0.08699266424553 3.64628664110817E-01 -8.98019863599137E-01 -2.19071477820301E-01 -5.01321533104762E-01 -8.64262483115369E-01 3.81542707651186E-02 2.00720253862952E-01 4.58054000998147E-01 -5.11686255099138E-04 - -As TZVP-MOLOPT-PBE0-GTH-q5 TZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.11951779332153 6.79495627001858E-01 1.64308254920376E-01 9.40381699899292E-02 4.49783004612814E-01 -2.87758627322148E-01 -7.64405205657272E-01 -1.42605284371972E-01 - 0.94226569732698 -5.20770630697289E-01 -1.46491391121093E-01 -5.79010137643546E-01 -5.03055142605086E-01 3.05902509128260E-01 -2.93052047331041E-02 2.79065546208894E-01 - 0.25388268518287 -3.66237054921072E-01 -3.80924394432562E-01 7.79686969684999E-01 -5.41578704073136E-01 2.76891653160516E-01 -6.42938673717795E-01 9.28168914302517E-01 - 0.08699266424553 3.64628664110817E-01 -8.98019863599137E-01 -2.19071477820301E-01 -5.01321533104762E-01 -8.64262483115369E-01 3.81542707651186E-02 2.00720253862952E-01 - -As DZVP-MOLOPT-PBE0-GTH-q5 DZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.11951779332153 6.79495627001858E-01 1.64308254920376E-01 4.49783004612814E-01 -2.87758627322148E-01 -1.42605284371972E-01 - 0.94226569732698 -5.20770630697289E-01 -1.46491391121093E-01 -5.03055142605086E-01 3.05902509128260E-01 2.79065546208894E-01 - 0.25388268518287 -3.66237054921072E-01 -3.80924394432562E-01 -5.41578704073136E-01 2.76891653160516E-01 9.28168914302517E-01 - 0.08699266424553 3.64628664110817E-01 -8.98019863599137E-01 -5.01321533104762E-01 -8.64262483115369E-01 2.00720253862952E-01 - -####################################################################################### -# Se -####################################################################################### - -Se TZV2P-MOLOPT-PBE0-GTH-q6 TZV2P-MOLOPT-HYB-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.29747980207246 6.94163266098986E-01 1.51594051764359E-01 -2.90795684096459E-01 6.69936412297103E-01 -5.05332170494933E-02 -3.20084355129157E-01 5.83429060208610E-01 1.23740676285018E-01 -2.64617638104987E-03 - 1.20841738836253 -6.18602554947097E-01 8.55911699523471E-02 -7.08688069196129E-01 -6.84828815076346E-01 7.68604664171275E-02 6.13049594196535E-02 -6.69046822990725E-01 1.55765241362640E-02 2.39985159997313E-01 - 0.29876566351451 -2.85709369701934E-01 -5.04026706747514E-01 4.90166767680689E-01 -2.59776012099532E-01 1.28114603017358E-01 -9.40013934807459E-01 -4.48902440597518E-01 -8.77050559476904E-02 9.70039245713683E-01 - 0.09781974294182 -2.32031021797163E-01 8.45961272152046E-01 4.15855300016004E-01 1.21289410326197E-01 9.87484435913030E-01 1.00804314986533E-01 -1.02340017469740E-01 9.88308372973522E-01 3.77356927437816E-02 - -Se TZVP-MOLOPT-PBE0-GTH-q6 TZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.29747980207246 6.94163266098986E-01 1.51594051764359E-01 -2.90795684096459E-01 6.69936412297103E-01 -5.05332170494933E-02 -3.20084355129157E-01 5.83429060208610E-01 - 1.20841738836253 -6.18602554947097E-01 8.55911699523471E-02 -7.08688069196129E-01 -6.84828815076346E-01 7.68604664171275E-02 6.13049594196535E-02 -6.69046822990725E-01 - 0.29876566351451 -2.85709369701934E-01 -5.04026706747514E-01 4.90166767680689E-01 -2.59776012099532E-01 1.28114603017358E-01 -9.40013934807459E-01 -4.48902440597518E-01 - 0.09781974294182 -2.32031021797163E-01 8.45961272152046E-01 4.15855300016004E-01 1.21289410326197E-01 9.87484435913030E-01 1.00804314986533E-01 -1.02340017469740E-01 - -Se DZVP-MOLOPT-PBE0-GTH-q6 DZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.29747980207246 6.94163266098986E-01 1.51594051764359E-01 6.69936412297103E-01 -5.05332170494933E-02 5.83429060208610E-01 - 1.20841738836253 -6.18602554947097E-01 8.55911699523471E-02 -6.84828815076346E-01 7.68604664171275E-02 -6.69046822990725E-01 - 0.29876566351451 -2.85709369701934E-01 -5.04026706747514E-01 -2.59776012099532E-01 1.28114603017358E-01 -4.48902440597518E-01 - 0.09781974294182 -2.32031021797163E-01 8.45961272152046E-01 1.21289410326197E-01 9.87484435913030E-01 -1.02340017469740E-01 - -####################################################################################### -# Br -####################################################################################### - -Br TZV2P-MOLOPT-PBE0-GTH-q7 TZV2P-MOLOPT-HYB-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.67989787752394 4.82866846141120E-01 -2.42967012049220E-01 3.43718676017183E-01 5.10318497225948E-01 3.32034291816289E-01 -2.14766731320356E-01 3.51161988066491E-01 4.85933299989009E-01 -1.21572161216315E-01 - 1.51161614883035 -2.13596369113406E-01 5.43274774408791E-01 -5.81602231192519E-01 -5.20240354893299E-01 -3.01163276398007E-01 -7.53330346835932E-01 -4.15289997448788E-01 -6.78387596101461E-01 1.91547966406752E-01 - 0.38650826607905 -7.30799532144727E-01 -6.21157651217750E-01 -3.87479741943416E-02 -3.87983760308476E-01 -3.53508205252181E-01 6.16904313394043E-01 -8.21317502691581E-01 5.51051248106761E-01 9.72972702572290E-01 - 0.12390551127685 -4.32606338160164E-01 5.09885009468408E-01 7.36270949396153E-01 -5.64263773661255E-01 8.21027319171935E-01 7.61426803432144E-02 -1.72212182869393E-01 -1.27254762326674E-03 4.30546888480862E-02 - -Br TZVP-MOLOPT-PBE0-GTH-q7 TZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.67989787752394 4.82866846141120E-01 -2.42967012049220E-01 3.43718676017183E-01 5.10318497225948E-01 3.32034291816289E-01 -2.14766731320356E-01 3.51161988066491E-01 - 1.51161614883035 -2.13596369113406E-01 5.43274774408791E-01 -5.81602231192519E-01 -5.20240354893299E-01 -3.01163276398007E-01 -7.53330346835932E-01 -4.15289997448788E-01 - 0.38650826607905 -7.30799532144727E-01 -6.21157651217750E-01 -3.87479741943416E-02 -3.87983760308476E-01 -3.53508205252181E-01 6.16904313394043E-01 -8.21317502691581E-01 - 0.12390551127685 -4.32606338160164E-01 5.09885009468408E-01 7.36270949396153E-01 -5.64263773661255E-01 8.21027319171935E-01 7.61426803432144E-02 -1.72212182869393E-01 - -Br DZVP-MOLOPT-PBE0-GTH-q7 DZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.67989787752394 4.82866846141120E-01 -2.42967012049220E-01 5.10318497225948E-01 3.32034291816289E-01 3.51161988066491E-01 - 1.51161614883035 -2.13596369113406E-01 5.43274774408791E-01 -5.20240354893299E-01 -3.01163276398007E-01 -4.15289997448788E-01 - 0.38650826607905 -7.30799532144727E-01 -6.21157651217750E-01 -3.87983760308476E-01 -3.53508205252181E-01 -8.21317502691581E-01 - 0.12390551127685 -4.32606338160164E-01 5.09885009468408E-01 -5.64263773661255E-01 8.21027319171935E-01 -1.72212182869393E-01 - -####################################################################################### -# Kr -####################################################################################### - -Kr TZV2P-MOLOPT-PBE0-GTH-q8 TZV2P-MOLOPT-HYB-GTH-q8 - 1 - 2 0 3 4 3 3 2 1 - 1.87328563257118 2.47665176754457E-01 2.20320032207759E-01 8.65382570560913E-01 5.95444465927544E-01 -1.14172232681210E-01 7.52060842558818E-01 -5.70745356515402E-01 -4.15915240901847E-01 -4.07954645720122E-03 - 1.70140828088583 -4.13555664229157E-02 9.70343595948216E-02 3.85255186096194E-01 -5.69039872107056E-01 2.86920118338074E-01 6.41080965681951E-01 -2.96545649390920E-01 -2.69314245612320E-01 -9.28025392549605E-02 - 0.43947493210539 -5.26092275443562E-01 -7.85153201380743E-01 3.18175244669069E-01 -5.38732873193532E-01 -6.55849561480228E-01 1.52999426524422E-01 -6.74329164945674E-01 7.26546366569890E-01 9.94593049222091E-01 - 0.13994547791684 -8.12513750694496E-01 5.70594310195576E-01 3.81570679579984E-02 -1.77218518471656E-01 6.88841708728243E-01 3.29545341593702E-03 3.62754177297924E-01 4.76040677589548E-01 -4.64296505224695E-02 - -Kr TZVP-MOLOPT-PBE0-GTH-q8 TZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 4 3 3 1 - 1.87328563257118 2.47665176754457E-01 2.20320032207759E-01 8.65382570560913E-01 5.95444465927544E-01 -1.14172232681210E-01 7.52060842558818E-01 -5.70745356515402E-01 - 1.70140828088583 -4.13555664229157E-02 9.70343595948216E-02 3.85255186096194E-01 -5.69039872107056E-01 2.86920118338074E-01 6.41080965681951E-01 -2.96545649390920E-01 - 0.43947493210539 -5.26092275443562E-01 -7.85153201380743E-01 3.18175244669069E-01 -5.38732873193532E-01 -6.55849561480228E-01 1.52999426524422E-01 -6.74329164945674E-01 - 0.13994547791684 -8.12513750694496E-01 5.70594310195576E-01 3.81570679579984E-02 -1.77218518471656E-01 6.88841708728243E-01 3.29545341593702E-03 3.62754177297924E-01 - -Kr DZVP-MOLOPT-PBE0-GTH-q8 DZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 4 2 2 1 - 1.87328563257118 2.47665176754457E-01 2.20320032207759E-01 5.95444465927544E-01 -1.14172232681210E-01 -5.70745356515402E-01 - 1.70140828088583 -4.13555664229157E-02 9.70343595948216E-02 -5.69039872107056E-01 2.86920118338074E-01 -2.96545649390920E-01 - 0.43947493210539 -5.26092275443562E-01 -7.85153201380743E-01 -5.38732873193532E-01 -6.55849561480228E-01 -6.74329164945674E-01 - 0.13994547791684 -8.12513750694496E-01 5.70594310195576E-01 -1.77218518471656E-01 6.88841708728243E-01 3.62754177297924E-01 - -####################################################################################### -# Rb -####################################################################################### - -Rb TZV2P-MOLOPT-PBE0-GTH-q9 TZV2P-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 7 4 3 2 - 6.80242030443791 -4.35476607032782E-02 5.42813639130990E-02 -8.22039129649984E-05 2.67547811557133E-02 1.05203823999555E-02 5.73770051144557E-02 2.91906749410032E-02 2.41254974682416E-02 9.19664209771706E-02 - 2.42994706487417 3.37455953718780E-01 -3.70430151660054E-01 -1.44925841700889E-02 -5.88090725699263E-02 -4.77369282111953E-02 -2.65436346196503E-01 -2.85377616028063E-01 -6.16442046311241E-02 -1.88273546238746E-01 - 1.29362810539639 -3.23788153543801E-02 8.95798882748120E-02 1.47396297457243E-02 5.89953165618339E-01 4.95104500783006E-02 2.86629877673230E-01 8.40160793471820E-01 1.32848994516065E-01 2.03323991007953E-01 - 0.49375612715060 -7.60250155425526E-01 2.97714354411769E-01 1.54814981430142E-01 -3.50007876041005E-01 2.83211420522012E-01 7.40349775964791E-01 -4.45445712731385E-01 3.94358695033574E-01 -3.63971792811014E-01 - 0.18894858311507 -2.11633765748182E-01 2.63172545894120E-01 -8.77060785962030E-02 6.93415404610648E-01 2.07666484049901E-02 4.76550035755546E-01 5.67797879277589E-02 7.16316801138322E-01 7.14257746917053E-02 - 0.04965169714526 2.75015372234457E-01 6.06254214383078E-01 -7.00215466356088E-01 -2.03822042635442E-01 3.56081601927380E-02 3.66637932351630E-02 7.27803772729920E-02 5.56109531461068E-01 1.06985839862977E-01 - 0.03289882717270 4.29855892443872E-01 5.71290365485944E-01 6.91094036683385E-01 -5.39173009293696E-02 -9.55641836202130E-01 2.59870693889974E-01 -6.99610695711381E-02 -9.09649052692742E-03 8.75060870280676E-01 - -Rb TZVP-MOLOPT-PBE0-GTH-q9 TZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 6.80242030443791 -4.35476607032782E-02 5.42813639130990E-02 -8.22039129649984E-05 2.67547811557133E-02 1.05203823999555E-02 5.73770051144557E-02 2.91906749410032E-02 2.41254974682416E-02 - 2.42994706487417 3.37455953718780E-01 -3.70430151660054E-01 -1.44925841700889E-02 -5.88090725699263E-02 -4.77369282111953E-02 -2.65436346196503E-01 -2.85377616028063E-01 -6.16442046311241E-02 - 1.29362810539639 -3.23788153543801E-02 8.95798882748120E-02 1.47396297457243E-02 5.89953165618339E-01 4.95104500783006E-02 2.86629877673230E-01 8.40160793471820E-01 1.32848994516065E-01 - 0.49375612715060 -7.60250155425526E-01 2.97714354411769E-01 1.54814981430142E-01 -3.50007876041005E-01 2.83211420522012E-01 7.40349775964791E-01 -4.45445712731385E-01 3.94358695033574E-01 - 0.18894858311507 -2.11633765748182E-01 2.63172545894120E-01 -8.77060785962030E-02 6.93415404610648E-01 2.07666484049901E-02 4.76550035755546E-01 5.67797879277589E-02 7.16316801138322E-01 - 0.04965169714526 2.75015372234457E-01 6.06254214383078E-01 -7.00215466356088E-01 -2.03822042635442E-01 3.56081601927380E-02 3.66637932351630E-02 7.27803772729920E-02 5.56109531461068E-01 - 0.03289882717270 4.29855892443872E-01 5.71290365485944E-01 6.91094036683385E-01 -5.39173009293696E-02 -9.55641836202130E-01 2.59870693889974E-01 -6.99610695711381E-02 -9.09649052692742E-03 - -Rb DZVP-MOLOPT-PBE0-GTH-q9 DZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 7 3 2 1 - 6.80242030443791 -4.35476607032782E-02 5.42813639130990E-02 -8.22039129649984E-05 1.05203823999555E-02 5.73770051144557E-02 2.41254974682416E-02 - 2.42994706487417 3.37455953718780E-01 -3.70430151660054E-01 -1.44925841700889E-02 -4.77369282111953E-02 -2.65436346196503E-01 -6.16442046311241E-02 - 1.29362810539639 -3.23788153543801E-02 8.95798882748120E-02 1.47396297457243E-02 4.95104500783006E-02 2.86629877673230E-01 1.32848994516065E-01 - 0.49375612715060 -7.60250155425526E-01 2.97714354411769E-01 1.54814981430142E-01 2.83211420522012E-01 7.40349775964791E-01 3.94358695033574E-01 - 0.18894858311507 -2.11633765748182E-01 2.63172545894120E-01 -8.77060785962030E-02 2.07666484049901E-02 4.76550035755546E-01 7.16316801138322E-01 - 0.04965169714526 2.75015372234457E-01 6.06254214383078E-01 -7.00215466356088E-01 3.56081601927380E-02 3.66637932351630E-02 5.56109531461068E-01 - 0.03289882717270 4.29855892443872E-01 5.71290365485944E-01 6.91094036683385E-01 -9.55641836202130E-01 2.59870693889974E-01 -9.09649052692742E-03 - -####################################################################################### -# Sr -####################################################################################### - -Sr 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4.77740558035788E-01 -3.13010612228859E-02 3.20368984974052E-01 2.90086263002267E-01 1.42543344804183E-01 6.40198935244944E-01 - 1.01340234483778 -9.75813504040271E-02 3.34066094388576E-01 -3.42710794666887E-01 2.00392306804770E-01 5.34144007041232E-01 -2.58905637163999E-01 2.86631496901602E-01 - 0.04281027863167 -3.97378249689699E-01 6.35565359936349E-01 6.55752332705065E-01 7.57794006022175E-02 4.33112692211773E-01 8.59774858311172E-01 2.25762678772089E-01 - -Sr DZVP-MOLOPT-PBE0-GTH-q10 DZVP-MOLOPT-HYB-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 13.05134186108306 4.44230898724476E-03 2.50134433841512E-02 -1.56021816591032E-02 2.41905557961500E-02 -9.94308534356165E-03 1.37596541437457E-03 - 2.15364697059424 4.02333973630721E-03 -4.59931233807655E-01 3.67113867846898E-01 -2.23217294278632E-01 9.52938395619319E-02 -1.51009650314561E-02 - 0.39589528496353 -4.45514772601452E-01 2.09900130668924E-01 -5.62621020669282E-01 6.26532036012194E-01 -4.05285921428488E-01 6.75861663909956E-01 - 0.14674069568144 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1.23924838117514E-01 2.02230218939686E-02 2.23179400111164E-02 - 4.81048566091512 -3.11643963365600E-01 -7.06893978942903E-01 -2.13430572790674E-01 -1.38604970685900E-01 -2.97186987953669E-01 -1.17693646448683E-01 -9.43977370618297E-02 -3.82176738850699E-02 - 2.00656176423331 1.91924232522354E-01 -3.74161681598155E-01 5.31265409567895E-01 3.05713519861188E-01 4.96317981215095E-01 -7.39738149464280E-02 5.78280838197058E-01 8.05067454239329E-02 - 0.93323690266727 4.60219701622677E-01 4.19744579214500E-03 5.19403342535367E-01 3.81942969485553E-01 5.96208237216585E-01 -5.16883376623055E-01 6.21701760607344E-01 2.53196763714746E-01 - 0.40702874162784 4.16659686457953E-02 7.03611873270254E-02 2.70541335664015E-03 -6.31970863781268E-02 2.59422261735211E-01 5.38181443114526E-01 4.94283581059652E-01 5.94903882188191E-01 - 0.15963047988074 -4.24438428967520E-01 -1.54452879936326E-01 5.75240000248176E-01 -7.11988029079612E-01 3.99924081855640E-01 5.50002029434287E-01 1.59224917377363E-01 7.21982802668424E-01 - 0.06746872772252 -6.71143196445087E-01 4.14359746981327E-01 2.58605075107111E-01 -4.77830540064679E-01 2.61773956843221E-01 3.25589913328888E-01 -9.45816239748200E-03 2.28651668156098E-01 - -####################################################################################### -# Ag -####################################################################################### - -Ag TZV2P-MOLOPT-PBE0-GTH-q11 TZV2P-MOLOPT-HYB-GTH-q11 - 1 - 2 0 3 5 3 3 3 2 - 2.43873679597554 8.20953340842490E-02 -4.06911795468994E-02 1.00981036639617E-01 -2.94870351363039E-02 -6.78009015995412E-02 -9.67660835187120E-01 -4.30942847547393E-01 6.35419716874752E-02 -1.02295610449209E-02 -9.65185946497913E-03 -9.04546167250821E-02 - 1.12131225952952 -2.26831221621026E-01 1.13769080597076E-01 1.10388495392952E-01 9.80733788821293E-03 2.09078029751250E-01 -1.72399362827355E-01 -6.89124555744859E-01 -1.27732230096515E-01 3.44695777949669E-01 -9.64171925791002E-02 -1.94575619573718E-01 - 0.45246554094241 -3.62757207892127E-01 4.94207118811849E-02 9.07896951204835E-01 5.55467922989904E-01 3.82526419128071E-01 1.04533379979347E-01 -5.27383104861431E-01 2.26006499475326E-01 -6.91045307737623E-01 -8.21734836036052E-01 -4.48075315350050E-01 - 0.17158383808972 7.98077518718084E-01 -4.11504437704723E-01 3.75209640662007E-01 9.79416410439217E-02 -8.83483067848543E-01 9.91707548550174E-02 -2.47474189383781E-01 -2.53057567663592E-01 5.24273074454874E-01 -3.51321340840387E-01 2.20313698379216E-02 - 0.05173957481843 4.16278074438953E-01 9.02010263352726E-01 1.12062758628020E-01 8.25164924340172E-01 -1.57545621048658E-01 -1.14668660030837E-01 -4.38122274622680E-03 9.29800959814376E-01 3.58712005374715E-01 -4.38104714992830E-01 8.67583668067605E-01 - -Ag TZVP-MOLOPT-PBE0-GTH-q11 TZVP-MOLOPT-HYB-GTH-q11 - 1 - 2 0 3 5 3 3 3 1 - 2.43873679597554 8.20953340842490E-02 -4.06911795468994E-02 1.00981036639617E-01 -2.94870351363039E-02 -6.78009015995412E-02 -9.67660835187120E-01 -4.30942847547393E-01 6.35419716874752E-02 -1.02295610449209E-02 -9.65185946497913E-03 - 1.12131225952952 -2.26831221621026E-01 1.13769080597076E-01 1.10388495392952E-01 9.80733788821293E-03 2.09078029751250E-01 -1.72399362827355E-01 -6.89124555744859E-01 -1.27732230096515E-01 3.44695777949669E-01 -9.64171925791002E-02 - 0.45246554094241 -3.62757207892127E-01 4.94207118811849E-02 9.07896951204835E-01 5.55467922989904E-01 3.82526419128071E-01 1.04533379979347E-01 -5.27383104861431E-01 2.26006499475326E-01 -6.91045307737623E-01 -8.21734836036052E-01 - 0.17158383808972 7.98077518718084E-01 -4.11504437704723E-01 3.75209640662007E-01 9.79416410439217E-02 -8.83483067848543E-01 9.91707548550174E-02 -2.47474189383781E-01 -2.53057567663592E-01 5.24273074454874E-01 -3.51321340840387E-01 - 0.05173957481843 4.16278074438953E-01 9.02010263352726E-01 1.12062758628020E-01 8.25164924340172E-01 -1.57545621048658E-01 -1.14668660030837E-01 -4.38122274622680E-03 9.29800959814376E-01 3.58712005374715E-01 -4.38104714992830E-01 - -Ag DZVP-MOLOPT-PBE0-GTH-q11 DZVP-MOLOPT-HYB-GTH-q11 - 1 - 2 0 3 5 2 2 2 1 - 2.43873679597554 8.20953340842490E-02 -4.06911795468994E-02 -2.94870351363039E-02 -6.78009015995412E-02 -4.30942847547393E-01 6.35419716874752E-02 -9.65185946497913E-03 - 1.12131225952952 -2.26831221621026E-01 1.13769080597076E-01 9.80733788821293E-03 2.09078029751250E-01 -6.89124555744859E-01 -1.27732230096515E-01 -9.64171925791002E-02 - 0.45246554094241 -3.62757207892127E-01 4.94207118811849E-02 5.55467922989904E-01 3.82526419128071E-01 -5.27383104861431E-01 2.26006499475326E-01 -8.21734836036052E-01 - 0.17158383808972 7.98077518718084E-01 -4.11504437704723E-01 9.79416410439217E-02 -8.83483067848543E-01 -2.47474189383781E-01 -2.53057567663592E-01 -3.51321340840387E-01 - 0.05173957481843 4.16278074438953E-01 9.02010263352726E-01 8.25164924340172E-01 -1.57545621048658E-01 -4.38122274622680E-03 9.29800959814376E-01 -4.38104714992830E-01 - -####################################################################################### -# Cd -####################################################################################### - -Cd TZV2P-MOLOPT-PBE0-GTH-q12 TZV2P-MOLOPT-HYB-GTH-q12 - 1 - 2 0 3 5 3 3 3 2 - 2.52594538346214 6.40301340175739E-02 -3.06021743938590E-02 -7.67693984628617E-02 -3.30096212536594E-02 -4.78404381684780E-02 -2.65393276203805E-01 -5.16182022298032E-01 -1.62781423718901E-02 -7.62913333477166E-02 -9.39908096143309E-03 -1.58092633979513E-02 - 1.17150095538990 -1.65636868962358E-01 5.29513588458408E-02 2.54556361242881E-01 1.41000192858272E-01 1.97866027340923E-01 9.30997696077668E-01 -6.59635999344239E-01 -3.97334715161252E-01 3.37634263075646E-01 -2.84844936625345E-02 3.88424188768242E-02 - 0.51282001983739 -4.20350496730940E-01 1.91675597750062E-01 8.25934388375475E-01 -1.24854866114893E-01 2.09570232575231E-01 -4.79243401913481E-02 -4.77598781649024E-01 1.39855468098259E-01 -2.02200773763229E-01 -6.40053430368932E-01 -8.71347383412988E-02 - 0.22435740050707 6.80168290379365E-01 -5.49659348737230E-01 4.84034004662067E-01 -1.65730041413332E-01 -9.42061803522105E-01 2.18221667718926E-01 -2.56573838923323E-01 6.21079599182392E-01 -5.33088764882885E-01 -7.30822397312523E-01 -2.36200799870428E-01 - 0.07487658991959 5.73708223959272E-01 8.10798819739932E-01 1.13362193168918E-01 9.67457557880028E-01 -1.64803530493770E-01 -1.13544089230038E-01 -6.71247880663910E-02 6.60727421658208E-01 7.45059697405909E-01 -2.35224405105443E-01 9.66880578562510E-01 - -Cd TZVP-MOLOPT-PBE0-GTH-q12 TZVP-MOLOPT-HYB-GTH-q12 - 1 - 2 0 3 5 3 3 3 1 - 2.52594538346214 6.40301340175739E-02 -3.06021743938590E-02 -7.67693984628617E-02 -3.30096212536594E-02 -4.78404381684780E-02 -2.65393276203805E-01 -5.16182022298032E-01 -1.62781423718901E-02 -7.62913333477166E-02 -9.39908096143309E-03 - 1.17150095538990 -1.65636868962358E-01 5.29513588458408E-02 2.54556361242881E-01 1.41000192858272E-01 1.97866027340923E-01 9.30997696077668E-01 -6.59635999344239E-01 -3.97334715161252E-01 3.37634263075646E-01 -2.84844936625345E-02 - 0.51282001983739 -4.20350496730940E-01 1.91675597750062E-01 8.25934388375475E-01 -1.24854866114893E-01 2.09570232575231E-01 -4.79243401913481E-02 -4.77598781649024E-01 1.39855468098259E-01 -2.02200773763229E-01 -6.40053430368932E-01 - 0.22435740050707 6.80168290379365E-01 -5.49659348737230E-01 4.84034004662067E-01 -1.65730041413332E-01 -9.42061803522105E-01 2.18221667718926E-01 -2.56573838923323E-01 6.21079599182392E-01 -5.33088764882885E-01 -7.30822397312523E-01 - 0.07487658991959 5.73708223959272E-01 8.10798819739932E-01 1.13362193168918E-01 9.67457557880028E-01 -1.64803530493770E-01 -1.13544089230038E-01 -6.71247880663910E-02 6.60727421658208E-01 7.45059697405909E-01 -2.35224405105443E-01 - -Cd DZVP-MOLOPT-PBE0-GTH-q12 DZVP-MOLOPT-HYB-GTH-q12 - 1 - 2 0 3 5 2 2 2 1 - 2.52594538346214 6.40301340175739E-02 -3.06021743938590E-02 -3.30096212536594E-02 -4.78404381684780E-02 -5.16182022298032E-01 -1.62781423718901E-02 -9.39908096143309E-03 - 1.17150095538990 -1.65636868962358E-01 5.29513588458408E-02 1.41000192858272E-01 1.97866027340923E-01 -6.59635999344239E-01 -3.97334715161252E-01 -2.84844936625345E-02 - 0.51282001983739 -4.20350496730940E-01 1.91675597750062E-01 -1.24854866114893E-01 2.09570232575231E-01 -4.77598781649024E-01 1.39855468098259E-01 -6.40053430368932E-01 - 0.22435740050707 6.80168290379365E-01 -5.49659348737230E-01 -1.65730041413332E-01 -9.42061803522105E-01 -2.56573838923323E-01 6.21079599182392E-01 -7.30822397312523E-01 - 0.07487658991959 5.73708223959272E-01 8.10798819739932E-01 9.67457557880028E-01 -1.64803530493770E-01 -6.71247880663910E-02 6.60727421658208E-01 -2.35224405105443E-01 - -####################################################################################### -# In -####################################################################################### - -In TZV2P-MOLOPT-PBE0-GTH-q13 TZV2P-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 2.95997851043598 -2.53386723185024E-02 -3.20749920184480E-02 -9.22454076082890E-03 1.27771058007553E-03 1.64697815884906E-02 2.07525945140968E-01 4.11472870683925E-01 -1.34459268106978E-01 5.62711613029975E-03 -6.67647541766784E-03 3.11403172581962E-03 - 1.55778137440546 5.14023975678161E-02 -3.60060791837738E-02 1.70958829177090E-01 1.25194914554787E-02 -1.03555171271875E-02 -4.35518763718240E-01 6.10261282342313E-01 -2.29474614204848E-01 9.38599423522395E-02 5.18685447632335E-02 -1.13683035508794E-02 - 0.74858118898471 1.56233387833097E-01 6.13253374945129E-01 -4.82279364139088E-01 -1.96597877091812E-01 -3.28153964879117E-01 -4.01802122773100E-01 4.87733512092177E-01 -3.42729541424694E-01 1.61670865773247E-01 1.18122835092639E-01 -1.76855161275785E-01 - 0.32974324204068 5.59216824366825E-03 -5.75126253861582E-01 2.27659044049573E-01 2.59140522418944E-01 5.91952719968459E-01 4.23995493994241E-01 4.13523464083592E-01 4.67646839315561E-01 -4.81224733660247E-01 9.09394439924063E-01 -2.59546692976014E-02 - 0.12610202746391 -7.50304607833825E-01 -2.74026743917287E-01 -5.85999266255229E-01 6.87402302240710E-01 3.12430780899845E-01 -5.69099048478313E-01 1.61457237246324E-01 4.72277234554089E-01 -3.59928326055204E-01 3.23185021799818E-01 -4.69627534175948E-01 - 0.04810926242876 -6.39780116018990E-01 4.64471948565755E-01 5.85551723685035E-01 6.49241995735774E-01 -6.66269817237602E-01 3.19633441259473E-01 1.52699608186681E-01 6.08324925915912E-01 7.77107157194258E-01 2.27739475913312E-01 8.64499653381291E-01 - -In TZVP-MOLOPT-PBE0-GTH-q13 TZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 2.95997851043598 -2.53386723185024E-02 -3.20749920184480E-02 -9.22454076082890E-03 1.27771058007553E-03 1.64697815884906E-02 2.07525945140968E-01 4.11472870683925E-01 -1.34459268106978E-01 5.62711613029975E-03 -6.67647541766784E-03 - 1.55778137440546 5.14023975678161E-02 -3.60060791837738E-02 1.70958829177090E-01 1.25194914554787E-02 -1.03555171271875E-02 -4.35518763718240E-01 6.10261282342313E-01 -2.29474614204848E-01 9.38599423522395E-02 5.18685447632335E-02 - 0.74858118898471 1.56233387833097E-01 6.13253374945129E-01 -4.82279364139088E-01 -1.96597877091812E-01 -3.28153964879117E-01 -4.01802122773100E-01 4.87733512092177E-01 -3.42729541424694E-01 1.61670865773247E-01 1.18122835092639E-01 - 0.32974324204068 5.59216824366825E-03 -5.75126253861582E-01 2.27659044049573E-01 2.59140522418944E-01 5.91952719968459E-01 4.23995493994241E-01 4.13523464083592E-01 4.67646839315561E-01 -4.81224733660247E-01 9.09394439924063E-01 - 0.12610202746391 -7.50304607833825E-01 -2.74026743917287E-01 -5.85999266255229E-01 6.87402302240710E-01 3.12430780899845E-01 -5.69099048478313E-01 1.61457237246324E-01 4.72277234554089E-01 -3.59928326055204E-01 3.23185021799818E-01 - 0.04810926242876 -6.39780116018990E-01 4.64471948565755E-01 5.85551723685035E-01 6.49241995735774E-01 -6.66269817237602E-01 3.19633441259473E-01 1.52699608186681E-01 6.08324925915912E-01 7.77107157194258E-01 2.27739475913312E-01 - -In DZVP-MOLOPT-PBE0-GTH-q13 DZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.95997851043598 -2.53386723185024E-02 -3.20749920184480E-02 1.27771058007553E-03 1.64697815884906E-02 4.11472870683925E-01 -1.34459268106978E-01 -6.67647541766784E-03 - 1.55778137440546 5.14023975678161E-02 -3.60060791837738E-02 1.25194914554787E-02 -1.03555171271875E-02 6.10261282342313E-01 -2.29474614204848E-01 5.18685447632335E-02 - 0.74858118898471 1.56233387833097E-01 6.13253374945129E-01 -1.96597877091812E-01 -3.28153964879117E-01 4.87733512092177E-01 -3.42729541424694E-01 1.18122835092639E-01 - 0.32974324204068 5.59216824366825E-03 -5.75126253861582E-01 2.59140522418944E-01 5.91952719968459E-01 4.13523464083592E-01 4.67646839315561E-01 9.09394439924063E-01 - 0.12610202746391 -7.50304607833825E-01 -2.74026743917287E-01 6.87402302240710E-01 3.12430780899845E-01 1.61457237246324E-01 4.72277234554089E-01 3.23185021799818E-01 - 0.04810926242876 -6.39780116018990E-01 4.64471948565755E-01 6.49241995735774E-01 -6.66269817237602E-01 1.52699608186681E-01 6.08324925915912E-01 2.27739475913312E-01 - -####################################################################################### -# Sn -####################################################################################### - -Sn TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 0.60559163616208 7.07529869302974E-01 -1.26926289208937E-01 -1.28544226132801E-01 6.86898042594611E-01 -7.09493332266323E-02 -1.61383688526854E-01 6.65655256030488E-01 4.15601539540328E-02 -6.39293913702552E-01 - 0.56823098260079 -7.00621352914992E-01 -1.05298692393196E-01 -1.51885912132545E-03 -7.23216004868815E-01 -3.26681608627593E-02 -6.24504582052755E-02 -7.23367951491497E-01 -1.45804154532805E-01 7.62578427060963E-01 - 0.16446432011785 -5.66681618654170E-02 6.60232591155892E-01 -7.47816657675700E-01 -3.13810347479370E-02 6.85316264926345E-01 -7.24541234043496E-01 -1.65497957668163E-01 3.65704886357995E-01 9.81629975567270E-02 - 0.05661049359234 7.29378044259495E-02 7.32731074858647E-01 6.51340403704264E-01 6.43810534197077E-02 7.24044612166920E-01 6.67154588920848E-01 -7.90715680990851E-02 9.18299427321055E-01 -1.18937124052723E-02 - -Sn TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 0.60559163616208 7.07529869302974E-01 -1.26926289208937E-01 -1.28544226132801E-01 6.86898042594611E-01 -7.09493332266323E-02 -1.61383688526854E-01 6.65655256030488E-01 - 0.56823098260079 -7.00621352914992E-01 -1.05298692393196E-01 -1.51885912132545E-03 -7.23216004868815E-01 -3.26681608627593E-02 -6.24504582052755E-02 -7.23367951491497E-01 - 0.16446432011785 -5.66681618654170E-02 6.60232591155892E-01 -7.47816657675700E-01 -3.13810347479370E-02 6.85316264926345E-01 -7.24541234043496E-01 -1.65497957668163E-01 - 0.05661049359234 7.29378044259495E-02 7.32731074858647E-01 6.51340403704264E-01 6.43810534197077E-02 7.24044612166920E-01 6.67154588920848E-01 -7.90715680990851E-02 - -Sn DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 0.60559163616208 7.07529869302974E-01 -1.26926289208937E-01 6.86898042594611E-01 -7.09493332266323E-02 6.65655256030488E-01 - 0.56823098260079 -7.00621352914992E-01 -1.05298692393196E-01 -7.23216004868815E-01 -3.26681608627593E-02 -7.23367951491497E-01 - 0.16446432011785 -5.66681618654170E-02 6.60232591155892E-01 -3.13810347479370E-02 6.85316264926345E-01 -1.65497957668163E-01 - 0.05661049359234 7.29378044259495E-02 7.32731074858647E-01 6.43810534197077E-02 7.24044612166920E-01 -7.90715680990851E-02 - -####################################################################################### -# Sb -####################################################################################### - -Sb TZV2P-MOLOPT-PBE0-GTH-q5 TZV2P-MOLOPT-HYB-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 0.68326859625841 1.16697722783895E-01 -7.11227775998815E-01 -2.55793069658027E-01 7.33036934623055E-02 -6.91117151586528E-01 -2.70656772276879E-03 6.75238677368486E-01 5.07929751931564E-02 -6.57718634715560E-01 - 0.65048653306695 8.40485671988099E-02 6.94973809736059E-01 -1.21612758950169E-01 7.84069143126129E-03 7.16294335265575E-01 1.15422965236666E-01 -7.10385502730801E-01 -1.05498105711185E-01 7.44915973801807E-01 - 0.19386560827287 -5.38166167097313E-01 7.26823239794174E-02 -8.26141505317957E-01 -5.50379366951822E-01 4.60263712956258E-02 -8.27954911165635E-01 -1.95935581061781E-01 4.10543725484118E-01 1.11790595880147E-01 - 0.06883457630034 -8.30478570729352E-01 -7.67055031251255E-02 4.87104152688551E-01 -8.31653560394216E-01 -8.46231717364127E-02 5.48781266684499E-01 -3.18498692233964E-02 9.04292028510702E-01 -3.04174219276629E-03 - -Sb TZVP-MOLOPT-PBE0-GTH-q5 TZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 0.68326859625841 1.16697722783895E-01 -7.11227775998815E-01 -2.55793069658027E-01 7.33036934623055E-02 -6.91117151586528E-01 -2.70656772276879E-03 6.75238677368486E-01 - 0.65048653306695 8.40485671988099E-02 6.94973809736059E-01 -1.21612758950169E-01 7.84069143126129E-03 7.16294335265575E-01 1.15422965236666E-01 -7.10385502730801E-01 - 0.19386560827287 -5.38166167097313E-01 7.26823239794174E-02 -8.26141505317957E-01 -5.50379366951822E-01 4.60263712956258E-02 -8.27954911165635E-01 -1.95935581061781E-01 - 0.06883457630034 -8.30478570729352E-01 -7.67055031251255E-02 4.87104152688551E-01 -8.31653560394216E-01 -8.46231717364127E-02 5.48781266684499E-01 -3.18498692233964E-02 - -Sb DZVP-MOLOPT-PBE0-GTH-q5 DZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 0.68326859625841 1.16697722783895E-01 -7.11227775998815E-01 7.33036934623055E-02 -6.91117151586528E-01 6.75238677368486E-01 - 0.65048653306695 8.40485671988099E-02 6.94973809736059E-01 7.84069143126129E-03 7.16294335265575E-01 -7.10385502730801E-01 - 0.19386560827287 -5.38166167097313E-01 7.26823239794174E-02 -5.50379366951822E-01 4.60263712956258E-02 -1.95935581061781E-01 - 0.06883457630034 -8.30478570729352E-01 -7.67055031251255E-02 -8.31653560394216E-01 -8.46231717364127E-02 -3.18498692233964E-02 - -####################################################################################### -# Te -####################################################################################### - -Te TZV2P-MOLOPT-PBE0-GTH-q6 TZV2P-MOLOPT-HYB-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.52710770909368 1.77340245224323E-02 6.76122168468351E-01 7.29215506613156E-01 6.22097182977623E-01 -4.56550225815430E-01 -6.22159831613752E-01 -2.24995318230865E-02 -2.27050204481595E-03 -6.67666914149467E-01 - 1.48408701312098 -6.90008548302705E-02 -7.25258977419429E-01 6.82491158578704E-01 -1.69061758875211E-01 -6.22003237514150E-01 1.27212673442471E-01 8.42579177841079E-02 3.50925941876782E-02 6.92397632807252E-01 - 0.27659914513726 7.88580616493548E-02 1.08701851955194E-01 3.83401657137475E-02 4.80357879779570E-01 6.07198652801449E-01 -9.81088373551470E-02 -9.51397131550587E-01 -2.93421840640252E-01 2.71172380522288E-01 - 0.09453009641848 9.94336860686476E-01 -7.10080020820939E-02 3.13144546473103E-02 5.94701205607489E-01 -1.89693594688647E-01 7.66230210625233E-01 -2.95360580368713E-01 9.55336055055460E-01 -3.56644062745639E-02 - -Te TZVP-MOLOPT-PBE0-GTH-q6 TZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.52710770909368 1.77340245224323E-02 6.76122168468351E-01 7.29215506613156E-01 6.22097182977623E-01 -4.56550225815430E-01 -6.22159831613752E-01 -2.24995318230865E-02 - 1.48408701312098 -6.90008548302705E-02 -7.25258977419429E-01 6.82491158578704E-01 -1.69061758875211E-01 -6.22003237514150E-01 1.27212673442471E-01 8.42579177841079E-02 - 0.27659914513726 7.88580616493548E-02 1.08701851955194E-01 3.83401657137475E-02 4.80357879779570E-01 6.07198652801449E-01 -9.81088373551470E-02 -9.51397131550587E-01 - 0.09453009641848 9.94336860686476E-01 -7.10080020820939E-02 3.13144546473103E-02 5.94701205607489E-01 -1.89693594688647E-01 7.66230210625233E-01 -2.95360580368713E-01 - -Te DZVP-MOLOPT-PBE0-GTH-q6 DZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.52710770909368 1.77340245224323E-02 6.76122168468351E-01 6.22097182977623E-01 -4.56550225815430E-01 -2.24995318230865E-02 - 1.48408701312098 -6.90008548302705E-02 -7.25258977419429E-01 -1.69061758875211E-01 -6.22003237514150E-01 8.42579177841079E-02 - 0.27659914513726 7.88580616493548E-02 1.08701851955194E-01 4.80357879779570E-01 6.07198652801449E-01 -9.51397131550587E-01 - 0.09453009641848 9.94336860686476E-01 -7.10080020820939E-02 5.94701205607489E-01 -1.89693594688647E-01 -2.95360580368713E-01 - -####################################################################################### -# I -####################################################################################### - -I TZV2P-MOLOPT-PBE0-GTH-q7 TZV2P-MOLOPT-HYB-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 0.82610601655865 2.55685001060109E-01 -7.45778748731287E-01 -4.29595399028093E-01 -5.13355799685300E-02 -6.94248011970277E-01 1.96753852026191E-02 6.81348086126241E-01 1.96485567466201E-02 -5.20215511437238E-01 - 0.79353281856220 4.46216042027805E-01 6.47939443383758E-01 -5.22797497029398E-01 2.55458707479048E-02 7.11057950595522E-01 1.54473500023405E-01 -7.15593688193871E-01 -8.88350211482545E-03 5.93598814151812E-01 - 0.21810203454463 -3.12998873810185E-01 1.38709109137891E-01 4.29461175639665E-01 2.43475505655165E-01 8.14407069053462E-02 -9.58688549267247E-01 -1.42971582346331E-01 -2.48058251069972E-01 3.09140008161421E-02 - 0.07480130300199 7.98466110153392E-01 -6.89080451798885E-02 5.98074969257105E-01 9.68210589109099E-01 -7.60506412134196E-02 2.38048487732037E-01 -5.70051365280953E-02 9.68505096364525E-01 6.13237795680595E-01 - -I TZVP-MOLOPT-PBE0-GTH-q7 TZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 0.82610601655865 2.55685001060109E-01 -7.45778748731287E-01 -4.29595399028093E-01 -5.13355799685300E-02 -6.94248011970277E-01 1.96753852026191E-02 6.81348086126241E-01 - 0.79353281856220 4.46216042027805E-01 6.47939443383758E-01 -5.22797497029398E-01 2.55458707479048E-02 7.11057950595522E-01 1.54473500023405E-01 -7.15593688193871E-01 - 0.21810203454463 -3.12998873810185E-01 1.38709109137891E-01 4.29461175639665E-01 2.43475505655165E-01 8.14407069053462E-02 -9.58688549267247E-01 -1.42971582346331E-01 - 0.07480130300199 7.98466110153392E-01 -6.89080451798885E-02 5.98074969257105E-01 9.68210589109099E-01 -7.60506412134196E-02 2.38048487732037E-01 -5.70051365280953E-02 - -I DZVP-MOLOPT-PBE0-GTH-q7 DZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 0.82610601655865 2.55685001060109E-01 -7.45778748731287E-01 -5.13355799685300E-02 -6.94248011970277E-01 6.81348086126241E-01 - 0.79353281856220 4.46216042027805E-01 6.47939443383758E-01 2.55458707479048E-02 7.11057950595522E-01 -7.15593688193871E-01 - 0.21810203454463 -3.12998873810185E-01 1.38709109137891E-01 2.43475505655165E-01 8.14407069053462E-02 -1.42971582346331E-01 - 0.07480130300199 7.98466110153392E-01 -6.89080451798885E-02 9.68210589109099E-01 -7.60506412134196E-02 -5.70051365280953E-02 - -####################################################################################### -# Xe -####################################################################################### - -Xe TZV2P-MOLOPT-PBE0-GTH-q8 TZV2P-MOLOPT-HYB-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 0.92142560044681 5.05705373661945E-01 4.92608643624605E-01 -4.03428758038627E-02 -7.27178737954571E-01 -5.53679489337032E-01 3.16771098959633E-01 3.05882915609833E-01 4.62919073963058E-01 -3.39336331254506E-03 - 0.90443166831541 -1.02925321016324E-02 -1.62547509868624E-01 9.00655947717148E-01 6.85000553045362E-01 -5.72078971765825E-01 3.39019579786617E-01 -7.48674495354500E-02 -4.54131332528150E-01 2.99024150728174E-02 - 0.63281190422580 -6.53161360552531E-01 -5.94284835683709E-02 1.03107960688364E-01 6.47027003242411E-03 8.73062588647325E-02 -4.45427561398736E-01 -1.78544839538155E-01 -6.61896643079191E-01 1.26241807612625E-01 - 0.23947043763566 5.93699564512596E-03 -6.86004698054439E-01 -3.81463556363252E-01 3.20300854353050E-02 -5.58190886315624E-01 -5.09368663709598E-01 -9.24726678588805E-01 3.38503664342789E-01 9.84918962014157E-01 - 0.08491712568342 -5.63472384413155E-01 5.06735474236646E-01 -1.76197672581074E-01 3.02908340436686E-02 2.16714615907790E-01 5.71716404664311E-01 1.17612997234559E-01 1.63642191638934E-01 -1.14420168387812E-01 - -Xe TZVP-MOLOPT-PBE0-GTH-q8 TZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 0.92142560044681 5.05705373661945E-01 4.92608643624605E-01 -4.03428758038627E-02 -7.27178737954571E-01 -5.53679489337032E-01 3.16771098959633E-01 3.05882915609833E-01 - 0.90443166831541 -1.02925321016324E-02 -1.62547509868624E-01 9.00655947717148E-01 6.85000553045362E-01 -5.72078971765825E-01 3.39019579786617E-01 -7.48674495354500E-02 - 0.63281190422580 -6.53161360552531E-01 -5.94284835683709E-02 1.03107960688364E-01 6.47027003242411E-03 8.73062588647325E-02 -4.45427561398736E-01 -1.78544839538155E-01 - 0.23947043763566 5.93699564512596E-03 -6.86004698054439E-01 -3.81463556363252E-01 3.20300854353050E-02 -5.58190886315624E-01 -5.09368663709598E-01 -9.24726678588805E-01 - 0.08491712568342 -5.63472384413155E-01 5.06735474236646E-01 -1.76197672581074E-01 3.02908340436686E-02 2.16714615907790E-01 5.71716404664311E-01 1.17612997234559E-01 - -Xe DZVP-MOLOPT-PBE0-GTH-q8 DZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 0.92142560044681 5.05705373661945E-01 4.92608643624605E-01 -7.27178737954571E-01 -5.53679489337032E-01 3.05882915609833E-01 - 0.90443166831541 -1.02925321016324E-02 -1.62547509868624E-01 6.85000553045362E-01 -5.72078971765825E-01 -7.48674495354500E-02 - 0.63281190422580 -6.53161360552531E-01 -5.94284835683709E-02 6.47027003242411E-03 8.73062588647325E-02 -1.78544839538155E-01 - 0.23947043763566 5.93699564512596E-03 -6.86004698054439E-01 3.20300854353050E-02 -5.58190886315624E-01 -9.24726678588805E-01 - 0.08491712568342 -5.63472384413155E-01 5.06735474236646E-01 3.02908340436686E-02 2.16714615907790E-01 1.17612997234559E-01 - -####################################################################################### -# Cs -####################################################################################### - -Cs TZV2P-MOLOPT-PBE0-GTH-q9 TZV2P-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 6 4 3 2 - 2.02718388155479 1.44398337228327E-01 5.71055749305367E-01 9.59361696637295E-02 4.18092353132879E-01 4.39419449905078E-01 1.91263255400093E-01 1.35763922617185E-01 -6.54711203078509E-02 -7.20180032852323E-02 - 1.82427875317736 -1.65157170514038E-01 -7.28438054329464E-01 -1.39627867204843E-01 5.55226162460872E-01 -5.89813129343868E-01 -2.40523099129377E-01 -1.67793230658061E-01 1.48956028392376E-01 1.21517436780681E-01 - 0.60806574186432 -7.30949060678945E-02 1.24652335534435E-01 4.40109871693012E-02 5.26249751650507E-01 2.84660034574178E-01 6.64549460789666E-02 5.25398018655555E-01 -1.38013825553554E-01 -5.74609953237089E-02 - 0.27305906555038 -2.40173952457951E-01 1.70434526920969E-01 4.81497285919147E-01 3.97978746439932E-01 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-2.80491040490888E-02 -5.25195568871615E-01 1.14834356489199E-01 -1.92241539375838E-01 -1.10443759665802E-01 1.67289533926178E-02 - 1.24963319354118 -6.83614419966852E-01 -5.23332216748874E-01 -3.30082210924537E-02 -4.61657099443606E-01 -4.18595243653592E-01 -4.55888102513002E-01 -2.38640574476647E-01 -1.30903198721195E-01 - 0.53947294097129 -2.03569540678047E-01 -2.72295437993686E-01 -1.07258778544720E-01 -3.19639311288214E-01 -5.17352337419899E-02 -6.17212318994001E-01 -5.16116778183746E-01 -8.01533757693598E-01 - 0.21139626868529 -3.45617993269434E-01 3.62998137177472E-01 -2.96855480516936E-01 -1.08592691058129E-01 8.35592989312943E-01 -5.80676974112651E-01 7.15653428686157E-01 -5.82796335750639E-01 - 0.07560315073563 -2.10304182769717E-01 1.16054572508700E-01 9.43939192354906E-01 -3.81200462509954E-02 3.24445531885144E-01 -1.20211225129657E-01 3.80921821645536E-01 2.17352275601643E-02 - -####################################################################################### -# Ir -####################################################################################### - -Ir TZV2P-MOLOPT-PBE0-GTH-q17 TZV2P-MOLOPT-HYB-GTH-q17 - 1 - 2 0 3 6 4 3 3 2 - 3.46534573496886 4.96248145924294E-01 -4.46416717651009E-01 3.08219449674187E-01 -2.36792479303080E-01 6.35957171410229E-01 2.60870855472870E-01 2.56609557133684E-01 -1.43644250828845E-01 5.45262408892168E-02 2.14885078669152E-02 5.66349338870508E-02 5.22423655366589E-02 - 3.32660055418720 2.47660342452413E-02 7.29650829320479E-01 -9.24840772915803E-02 -4.89237179272934E-01 -5.54424254749244E-01 -1.72724695080614E-01 6.35154754484836E-02 1.72155042237478E-01 -5.43312835200611E-02 2.26670023859444E-02 -4.81781855881616E-02 -5.35341823550220E-02 - 1.53361506031295 -4.97463102544280E-01 -4.79985799128218E-01 -5.29794526742787E-01 -2.69329065395185E-01 -1.62145871513862E-01 -3.81808677340770E-01 2.26658984571091E-01 4.37103518211775E-01 -1.21767476417111E-01 -6.24360047159458E-01 -7.20410583472535E-02 -4.59230016673706E-02 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-2.36792479303080E-01 6.35957171410229E-01 2.60870855472870E-01 2.56609557133684E-01 -1.43644250828845E-01 5.45262408892168E-02 2.14885078669152E-02 5.66349338870508E-02 - 3.32660055418720 2.47660342452413E-02 7.29650829320479E-01 -9.24840772915803E-02 -4.89237179272934E-01 -5.54424254749244E-01 -1.72724695080614E-01 6.35154754484836E-02 1.72155042237478E-01 -5.43312835200611E-02 2.26670023859444E-02 -4.81781855881616E-02 - 1.53361506031295 -4.97463102544280E-01 -4.79985799128218E-01 -5.29794526742787E-01 -2.69329065395185E-01 -1.62145871513862E-01 -3.81808677340770E-01 2.26658984571091E-01 4.37103518211775E-01 -1.21767476417111E-01 -6.24360047159458E-01 -7.20410583472535E-02 - 0.73836048172648 -6.00473407110594E-01 -5.86673994859073E-02 7.00638221715885E-01 -3.58452753584861E-01 -1.18042923802482E-01 -4.28018084317952E-01 3.50282602272874E-02 6.98586524064485E-01 -5.03375749873378E-01 4.21189368917923E-01 -3.45025750058590E-01 - 0.16159284154741 -5.53123219822993E-02 4.07802358728315E-02 -3.51695460303442E-01 -3.25626083612152E-01 -3.66222364135312E-01 6.15750943006539E-01 -4.94909054112839E-01 1.81209885264662E-01 3.87440831923861E-02 -6.29494100543448E-01 -4.08259600410259E-01 - 0.34766820906860 -3.76864852714344E-01 1.81191949900097E-01 3.43745719421459E-02 6.30489837994842E-01 -3.37384033967170E-01 4.40438424827810E-01 7.95349654819812E-01 4.87656980756750E-01 8.51093081178292E-01 1.88509085815632E-01 -8.38786482412904E-01 - -Ir DZVP-MOLOPT-PBE0-GTH-q17 DZVP-MOLOPT-HYB-GTH-q17 - 1 - 2 0 3 6 3 2 2 1 - 3.46534573496886 4.96248145924294E-01 -4.46416717651009E-01 3.08219449674187E-01 6.35957171410229E-01 2.60870855472870E-01 -1.43644250828845E-01 5.45262408892168E-02 5.66349338870508E-02 - 3.32660055418720 2.47660342452413E-02 7.29650829320479E-01 -9.24840772915803E-02 -5.54424254749244E-01 -1.72724695080614E-01 1.72155042237478E-01 -5.43312835200611E-02 -4.81781855881616E-02 - 1.53361506031295 -4.97463102544280E-01 -4.79985799128218E-01 -5.29794526742787E-01 -1.62145871513862E-01 -3.81808677340770E-01 4.37103518211775E-01 -1.21767476417111E-01 -7.20410583472535E-02 - 0.73836048172648 -6.00473407110594E-01 -5.86673994859073E-02 7.00638221715885E-01 -1.18042923802482E-01 -4.28018084317952E-01 6.98586524064485E-01 -5.03375749873378E-01 -3.45025750058590E-01 - 0.16159284154741 -5.53123219822993E-02 4.07802358728315E-02 -3.51695460303442E-01 -3.66222364135312E-01 6.15750943006539E-01 1.81209885264662E-01 3.87440831923861E-02 -4.08259600410259E-01 - 0.34766820906860 -3.76864852714344E-01 1.81191949900097E-01 3.43745719421459E-02 -3.37384033967170E-01 4.40438424827810E-01 4.87656980756750E-01 8.51093081178292E-01 -8.38786482412904E-01 - -####################################################################################### -# Pt -####################################################################################### - -Pt TZV2P-MOLOPT-PBE0-GTH-q18 TZV2P-MOLOPT-HYB-GTH-q18 - 1 - 2 0 3 6 4 3 3 2 - 5.86901541788573 -6.56236110001080E-01 -5.85822960327393E-02 6.21761865529426E-02 -4.18326379750315E-02 -4.66992676124776E-01 -1.16543887060878E-01 -2.98980778718139E-02 -8.03910497280545E-03 1.26747736391130E-02 -9.62024069326465E-02 5.97154025232284E-03 -3.65549449710199E-03 - 5.60405185331373 7.41470233305520E-01 1.06326984182325E-01 -2.87315019791431E-02 -5.31634919739464E-03 5.91453621754525E-01 1.34690863846272E-01 7.33168222756967E-02 -5.32136176183936E-02 2.23067387017745E-02 8.04739497978378E-02 -4.59654626465928E-03 5.37452475628842E-03 - 1.48722362030611 5.13945494740205E-02 -2.08357334579083E-01 7.54937994653169E-01 4.78988712520957E-02 -4.50711849147965E-01 -3.05725751193094E-01 1.05450573070406E-01 5.34596250979985E-01 -2.42729850732904E-01 2.32074495844828E-01 -6.80567219550690E-02 4.21287715271702E-02 - 0.63709481865473 9.75788135708390E-02 -4.14369617621259E-01 4.67329942643754E-01 2.37938307476014E-01 -2.68576762847678E-01 -2.94833963948281E-01 5.26027837310644E-02 5.06762851450928E-01 -4.75591684162881E-01 3.73695390834064E-01 -5.71621548171219E-01 -2.28265104759986E-01 - 0.26495079912604 2.66960234722187E-04 4.21926127656207E-01 3.73260194584717E-01 -7.84654581866567E-01 -2.79337472512661E-01 5.93753192192119E-01 -7.09323507735325E-01 5.29608968155476E-01 3.75084699643053E-02 -8.32149773207237E-01 -7.10025984449577E-01 -3.40638826694899E-01 - 0.09044386887127 -8.60985784505834E-02 7.69497284561014E-01 2.60109205327247E-01 5.68884886383255E-01 -2.80706932057972E-01 6.59801287590982E-01 6.90437566813890E-01 4.17152592426274E-01 8.44292392314962E-01 3.13510731081395E-01 -4.05491556186969E-01 9.11067039328101E-01 - -Pt TZVP-MOLOPT-PBE0-GTH-q18 TZVP-MOLOPT-HYB-GTH-q18 - 1 - 2 0 3 6 4 3 3 1 - 5.86901541788573 -6.56236110001080E-01 -5.85822960327393E-02 6.21761865529426E-02 -4.18326379750315E-02 -4.66992676124776E-01 -1.16543887060878E-01 -2.98980778718139E-02 -8.03910497280545E-03 1.26747736391130E-02 -9.62024069326465E-02 5.97154025232284E-03 - 5.60405185331373 7.41470233305520E-01 1.06326984182325E-01 -2.87315019791431E-02 -5.31634919739464E-03 5.91453621754525E-01 1.34690863846272E-01 7.33168222756967E-02 -5.32136176183936E-02 2.23067387017745E-02 8.04739497978378E-02 -4.59654626465928E-03 - 1.48722362030611 5.13945494740205E-02 -2.08357334579083E-01 7.54937994653169E-01 4.78988712520957E-02 -4.50711849147965E-01 -3.05725751193094E-01 1.05450573070406E-01 5.34596250979985E-01 -2.42729850732904E-01 2.32074495844828E-01 -6.80567219550690E-02 - 0.63709481865473 9.75788135708390E-02 -4.14369617621259E-01 4.67329942643754E-01 2.37938307476014E-01 -2.68576762847678E-01 -2.94833963948281E-01 5.26027837310644E-02 5.06762851450928E-01 -4.75591684162881E-01 3.73695390834064E-01 -5.71621548171219E-01 - 0.26495079912604 2.66960234722187E-04 4.21926127656207E-01 3.73260194584717E-01 -7.84654581866567E-01 -2.79337472512661E-01 5.93753192192119E-01 -7.09323507735325E-01 5.29608968155476E-01 3.75084699643053E-02 -8.32149773207237E-01 -7.10025984449577E-01 - 0.09044386887127 -8.60985784505834E-02 7.69497284561014E-01 2.60109205327247E-01 5.68884886383255E-01 -2.80706932057972E-01 6.59801287590982E-01 6.90437566813890E-01 4.17152592426274E-01 8.44292392314962E-01 3.13510731081395E-01 -4.05491556186969E-01 - -Pt DZVP-MOLOPT-PBE0-GTH-q18 DZVP-MOLOPT-HYB-GTH-q18 - 1 - 2 0 3 6 3 2 2 1 - 5.86901541788573 -6.56236110001080E-01 -5.85822960327393E-02 6.21761865529426E-02 -4.66992676124776E-01 -1.16543887060878E-01 -8.03910497280545E-03 1.26747736391130E-02 5.97154025232284E-03 - 5.60405185331373 7.41470233305520E-01 1.06326984182325E-01 -2.87315019791431E-02 5.91453621754525E-01 1.34690863846272E-01 -5.32136176183936E-02 2.23067387017745E-02 -4.59654626465928E-03 - 1.48722362030611 5.13945494740205E-02 -2.08357334579083E-01 7.54937994653169E-01 -4.50711849147965E-01 -3.05725751193094E-01 5.34596250979985E-01 -2.42729850732904E-01 -6.80567219550690E-02 - 0.63709481865473 9.75788135708390E-02 -4.14369617621259E-01 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0.33648042014502 2.60787771914006E-03 -5.24478879284098E-01 3.52593249089655E-01 1.51370652455970E-01 4.01475432316317E-01 3.71991920659997E-02 1.46117986426993E-01 4.11074222596136E-01 -3.56427652218196E-01 8.90526924518661E-01 - 0.13498245150669 -6.95143213303188E-01 -3.23061962992800E-01 -6.24406056217556E-01 5.89836063059955E-01 4.90581911929908E-01 -1.09441833623947E-01 -2.77387217203717E-02 3.91901051726797E-01 -5.25704573049246E-01 3.40614640144698E-01 - 0.04917004773307 -6.76199598434870E-01 4.84512947869679E-01 5.35970333428981E-01 7.37804136335682E-01 -6.42176040334100E-01 -1.40410513619943E-02 -1.29098719760259E-01 7.70356859102968E-01 6.16190122626759E-01 2.34065735160467E-01 - -Tl DZVP-MOLOPT-PBE0-GTH-q13 DZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.47757006397038 -1.27752246598615E-01 -7.28783123014060E-02 -1.20897357514854E-01 -1.35713782967265E-01 -4.73655922329227E-01 -1.18658392916258E-01 8.20060812356849E-02 - 2.21636208077853 1.33304194267055E-01 -2.39028419634480E-02 1.76144361978552E-01 2.25019518000676E-01 7.26809066089662E-01 1.34763589439557E-01 -1.09667112119579E-01 - 0.84485555441579 1.59475923978069E-01 6.16374466003369E-01 -1.97945430318660E-01 -3.41620818724352E-01 4.56740918473947E-01 -2.27466084411104E-01 1.31927337614088E-01 - 0.33648042014502 2.60787771914006E-03 -5.24478879284098E-01 1.51370652455970E-01 4.01475432316317E-01 1.46117986426993E-01 4.11074222596136E-01 8.90526924518661E-01 - 0.13498245150669 -6.95143213303188E-01 -3.23061962992800E-01 5.89836063059955E-01 4.90581911929908E-01 -2.77387217203717E-02 3.91901051726797E-01 3.40614640144698E-01 - 0.04917004773307 -6.76199598434870E-01 4.84512947869679E-01 7.37804136335682E-01 -6.42176040334100E-01 -1.29098719760259E-01 7.70356859102968E-01 2.34065735160467E-01 - -####################################################################################### -# Pb -####################################################################################### - -Pb TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.16619083137870 -1.84217365934627E-01 -3.26773317115228E-01 -9.24692765481774E-01 1.95585273715762E-01 8.42434345581800E-02 -8.91941634886320E-01 2.92014692437962E-01 -4.49205042536349E-01 -4.96446809600420E-01 - 1.00131953216847 2.84694667281247E-01 5.89888194794892E-01 -3.13511962792936E-01 -3.21052185950974E-01 9.26183857301841E-02 -4.35452171980035E-01 -4.27046585622154E-01 7.12295939193328E-01 6.54802851951222E-01 - 0.20728224753135 -2.53057313229909E-01 -6.06515577767784E-01 2.13936398813948E-01 5.55926106895764E-01 -7.85087844931777E-01 -7.02616537652896E-02 4.59233002445945E-01 1.21939262904518E-01 5.63968766526779E-01 - 0.06844956609649 -9.06076654997019E-01 4.21176887765872E-01 2.97448468462986E-02 7.41362298929040E-01 6.06598676308277E-01 9.94224616691572E-02 7.22124423194026E-01 5.25338120576561E-01 -8.19330256756899E-02 - -Pb TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.16619083137870 -1.84217365934627E-01 -3.26773317115228E-01 -9.24692765481774E-01 1.95585273715762E-01 8.42434345581800E-02 -8.91941634886320E-01 2.92014692437962E-01 - 1.00131953216847 2.84694667281247E-01 5.89888194794892E-01 -3.13511962792936E-01 -3.21052185950974E-01 9.26183857301841E-02 -4.35452171980035E-01 -4.27046585622154E-01 - 0.20728224753135 -2.53057313229909E-01 -6.06515577767784E-01 2.13936398813948E-01 5.55926106895764E-01 -7.85087844931777E-01 -7.02616537652896E-02 4.59233002445945E-01 - 0.06844956609649 -9.06076654997019E-01 4.21176887765872E-01 2.97448468462986E-02 7.41362298929040E-01 6.06598676308277E-01 9.94224616691572E-02 7.22124423194026E-01 - -Pb DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.16619083137870 -1.84217365934627E-01 -3.26773317115228E-01 1.95585273715762E-01 8.42434345581800E-02 2.92014692437962E-01 - 1.00131953216847 2.84694667281247E-01 5.89888194794892E-01 -3.21052185950974E-01 9.26183857301841E-02 -4.27046585622154E-01 - 0.20728224753135 -2.53057313229909E-01 -6.06515577767784E-01 5.55926106895764E-01 -7.85087844931777E-01 4.59233002445945E-01 - 0.06844956609649 -9.06076654997019E-01 4.21176887765872E-01 7.41362298929040E-01 6.06598676308277E-01 7.22124423194026E-01 - -####################################################################################### -# Bi -####################################################################################### - -Bi TZV2P-MOLOPT-PBE0-GTH-q5 TZV2P-MOLOPT-HYB-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 1.50220278502462 -2.88713058648857E-01 9.24062870890021E-02 -2.80428033460744E-01 -1.07264594805853E-01 7.43246886419294E-02 -2.22479597496548E-01 -1.52470185395047E-01 -4.12306724626397E-03 -1.54388657991394E-01 - 1.13978170130181 5.76678953864355E-01 -2.52412307856075E-01 3.48491831986984E-01 2.87617632646418E-01 -1.94491382982203E-01 3.89553382140341E-01 3.03614788489295E-01 6.29675806749950E-02 2.17636202573766E-01 - 0.24373262694304 -6.79256514379239E-01 2.18325180609246E-01 3.42316544300086E-01 -8.02862216339509E-01 4.48143365076572E-01 4.83560544031996E-02 -8.35210476713013E-01 -4.38149060833308E-01 9.02936975666630E-01 - 0.03906322890704 1.53072056240815E-01 2.14041550824577E-01 -7.93937265978927E-01 2.97562324209353E-01 2.70024563135421E-01 -8.19526619520804E-01 -2.66673929221273E-01 6.22682480379752E-01 2.02080049754287E-01 - 0.10069274382486 3.15064576249235E-01 9.13383509256514E-01 2.28902953838629E-01 4.15498891547916E-01 8.26379575162239E-01 3.53254586750342E-01 -3.40410601830657E-01 6.45220902652285E-01 -2.69568353257930E-01 - -Bi TZVP-MOLOPT-PBE0-GTH-q5 TZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 1.50220278502462 -2.88713058648857E-01 9.24062870890021E-02 -2.80428033460744E-01 -1.07264594805853E-01 7.43246886419294E-02 -2.22479597496548E-01 -1.52470185395047E-01 - 1.13978170130181 5.76678953864355E-01 -2.52412307856075E-01 3.48491831986984E-01 2.87617632646418E-01 -1.94491382982203E-01 3.89553382140341E-01 3.03614788489295E-01 - 0.24373262694304 -6.79256514379239E-01 2.18325180609246E-01 3.42316544300086E-01 -8.02862216339509E-01 4.48143365076572E-01 4.83560544031996E-02 -8.35210476713013E-01 - 0.03906322890704 1.53072056240815E-01 2.14041550824577E-01 -7.93937265978927E-01 2.97562324209353E-01 2.70024563135421E-01 -8.19526619520804E-01 -2.66673929221273E-01 - 0.10069274382486 3.15064576249235E-01 9.13383509256514E-01 2.28902953838629E-01 4.15498891547916E-01 8.26379575162239E-01 3.53254586750342E-01 -3.40410601830657E-01 - -Bi DZVP-MOLOPT-PBE0-GTH-q5 DZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 1.50220278502462 -2.88713058648857E-01 9.24062870890021E-02 -1.07264594805853E-01 7.43246886419294E-02 -1.52470185395047E-01 - 1.13978170130181 5.76678953864355E-01 -2.52412307856075E-01 2.87617632646418E-01 -1.94491382982203E-01 3.03614788489295E-01 - 0.24373262694304 -6.79256514379239E-01 2.18325180609246E-01 -8.02862216339509E-01 4.48143365076572E-01 -8.35210476713013E-01 - 0.03906322890704 1.53072056240815E-01 2.14041550824577E-01 2.97562324209353E-01 2.70024563135421E-01 -2.66673929221273E-01 - 0.10069274382486 3.15064576249235E-01 9.13383509256514E-01 4.15498891547916E-01 8.26379575162239E-01 -3.40410601830657E-01 - -####################################################################################### -# Po -####################################################################################### - -Po TZV2P-MOLOPT-PBE0-GTH-q6 TZV2P-MOLOPT-HYB-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 1.51058451281135 -8.06054573443049E-02 -6.13865827669256E-01 -2.37654863782710E-01 -2.15645799699335E-01 -3.16278924430678E-01 3.04940724100975E-01 -4.87875160822008E-01 2.25189975111156E-01 -5.42436186209100E-01 - 1.41520953025130 1.45112892855434E-01 7.20805523639667E-01 -4.55224902079659E-01 2.84324535003885E-01 4.03927202487461E-01 -3.45601547461930E-01 5.70233595534613E-01 -1.58269186784420E-01 5.86194763762529E-01 - 0.25665608102724 -8.83585814621952E-02 -2.66109005726372E-01 -6.56495628203740E-01 -3.36389970206830E-01 -6.16958187741693E-01 2.57674000176938E-02 -5.73405199570415E-01 -6.87812874578161E-01 5.97049121265596E-01 - 0.09880426746013 -9.75887843195148E-01 1.78540610864987E-01 -5.10972519823193E-02 -6.95085812835697E-01 1.19746562586938E-01 -6.79618655416955E-01 -3.13299111748370E-01 4.67129840831269E-01 -3.27369816192946E-02 - 0.03099962682820 -1.10818261849538E-01 3.02884475297646E-02 5.50175440415344E-01 -5.25693778359269E-01 5.84665556005077E-01 5.70109857380375E-01 -9.93056778833028E-02 4.82642208052213E-01 6.78182841035993E-02 - -Po TZVP-MOLOPT-PBE0-GTH-q6 TZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 1.51058451281135 -8.06054573443049E-02 -6.13865827669256E-01 -2.37654863782710E-01 -2.15645799699335E-01 -3.16278924430678E-01 3.04940724100975E-01 -4.87875160822008E-01 - 1.41520953025130 1.45112892855434E-01 7.20805523639667E-01 -4.55224902079659E-01 2.84324535003885E-01 4.03927202487461E-01 -3.45601547461930E-01 5.70233595534613E-01 - 0.25665608102724 -8.83585814621952E-02 -2.66109005726372E-01 -6.56495628203740E-01 -3.36389970206830E-01 -6.16958187741693E-01 2.57674000176938E-02 -5.73405199570415E-01 - 0.09880426746013 -9.75887843195148E-01 1.78540610864987E-01 -5.10972519823193E-02 -6.95085812835697E-01 1.19746562586938E-01 -6.79618655416955E-01 -3.13299111748370E-01 - 0.03099962682820 -1.10818261849538E-01 3.02884475297646E-02 5.50175440415344E-01 -5.25693778359269E-01 5.84665556005077E-01 5.70109857380375E-01 -9.93056778833028E-02 - -Po DZVP-MOLOPT-PBE0-GTH-q6 DZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 1.51058451281135 -8.06054573443049E-02 -6.13865827669256E-01 -2.15645799699335E-01 -3.16278924430678E-01 -4.87875160822008E-01 - 1.41520953025130 1.45112892855434E-01 7.20805523639667E-01 2.84324535003885E-01 4.03927202487461E-01 5.70233595534613E-01 - 0.25665608102724 -8.83585814621952E-02 -2.66109005726372E-01 -3.36389970206830E-01 -6.16958187741693E-01 -5.73405199570415E-01 - 0.09880426746013 -9.75887843195148E-01 1.78540610864987E-01 -6.95085812835697E-01 1.19746562586938E-01 -3.13299111748370E-01 - 0.03099962682820 -1.10818261849538E-01 3.02884475297646E-02 -5.25693778359269E-01 5.84665556005077E-01 -9.93056778833028E-02 - -####################################################################################### -# At -####################################################################################### - -At TZV2P-MOLOPT-PBE0-GTH-q7 TZV2P-MOLOPT-HYB-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 1.62725958128005 -4.55755223313507E-01 -1.84169471201772E-01 6.89230767364533E-01 -1.40313484267234E-01 -2.76096054478372E-01 -5.51364354254345E-01 -1.87866419341834E-01 6.24046513824634E-02 -9.86448747966180E-02 - 1.37906728443447 6.32847184687793E-01 3.98162395204981E-01 1.13145359525345E-01 2.75057783371651E-01 4.45823707039435E-01 -5.34389166247672E-01 3.07029403536163E-01 -4.21274173185790E-02 5.26499082125951E-02 - 0.46740910323729 9.41943521433446E-02 -5.84154766021519E-01 -5.35718523074748E-01 -2.07597401072982E-01 -1.88593601250963E-01 5.38568558206288E-01 -1.35079420662239E-01 -3.46292595069792E-01 5.77030182184821E-01 - 0.20568775823550 -5.06845633944253E-01 7.91173419524735E-02 -3.69641812114408E-01 -5.43138122324918E-01 -5.23735220512148E-01 -3.46820440828491E-01 -9.22769665803288E-01 -2.62638745590480E-03 8.07443252660675E-01 - 0.07533730695822 3.55002175530141E-01 -6.78271308886504E-01 2.97539361610130E-01 -7.52701561765730E-01 6.44318293474100E-01 9.22267802424331E-03 -2.62459108195690E-02 9.35096508861337E-01 -5.06827231121832E-02 - -At TZVP-MOLOPT-PBE0-GTH-q7 TZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 1.62725958128005 -4.55755223313507E-01 -1.84169471201772E-01 6.89230767364533E-01 -1.40313484267234E-01 -2.76096054478372E-01 -5.51364354254345E-01 -1.87866419341834E-01 - 1.37906728443447 6.32847184687793E-01 3.98162395204981E-01 1.13145359525345E-01 2.75057783371651E-01 4.45823707039435E-01 -5.34389166247672E-01 3.07029403536163E-01 - 0.46740910323729 9.41943521433446E-02 -5.84154766021519E-01 -5.35718523074748E-01 -2.07597401072982E-01 -1.88593601250963E-01 5.38568558206288E-01 -1.35079420662239E-01 - 0.20568775823550 -5.06845633944253E-01 7.91173419524735E-02 -3.69641812114408E-01 -5.43138122324918E-01 -5.23735220512148E-01 -3.46820440828491E-01 -9.22769665803288E-01 - 0.07533730695822 3.55002175530141E-01 -6.78271308886504E-01 2.97539361610130E-01 -7.52701561765730E-01 6.44318293474100E-01 9.22267802424331E-03 -2.62459108195690E-02 - -At DZVP-MOLOPT-PBE0-GTH-q7 DZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 1.62725958128005 -4.55755223313507E-01 -1.84169471201772E-01 -1.40313484267234E-01 -2.76096054478372E-01 -1.87866419341834E-01 - 1.37906728443447 6.32847184687793E-01 3.98162395204981E-01 2.75057783371651E-01 4.45823707039435E-01 3.07029403536163E-01 - 0.46740910323729 9.41943521433446E-02 -5.84154766021519E-01 -2.07597401072982E-01 -1.88593601250963E-01 -1.35079420662239E-01 - 0.20568775823550 -5.06845633944253E-01 7.91173419524735E-02 -5.43138122324918E-01 -5.23735220512148E-01 -9.22769665803288E-01 - 0.07533730695822 3.55002175530141E-01 -6.78271308886504E-01 -7.52701561765730E-01 6.44318293474100E-01 -2.62459108195690E-02 - -####################################################################################### -# Rn -####################################################################################### - -Rn TZV2P-MOLOPT-PBE0-GTH-q8 TZV2P-MOLOPT-HYB-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 1.94680473836657 -3.51470729572815E-01 3.41916147676705E-01 8.30682705892118E-01 -3.07949649145486E-01 2.20431054165274E-01 -1.80772434778185E-02 -1.88427468191243E-01 6.88104401095788E-02 2.70754581550035E-02 - 1.47059662428402 6.95335830053440E-01 -2.14650643145304E-01 4.85967567490828E-01 7.10220061130612E-02 5.27069605360106E-01 4.33613766951164E-02 2.62362469873797E-01 8.25244662502193E-01 4.75268155793056E-03 - 0.38413051754849 -5.18308448381857E-01 -3.67640582468798E-01 -4.14280030863474E-02 -6.43697808158820E-01 -6.49462765780797E-02 -7.24335409971201E-01 -1.46737773851035E-01 -4.67982061005870E-01 1.91303310124862E-01 - 0.17491279814480 -3.48697531070589E-01 -3.41126711300677E-01 2.17083767480731E-01 -3.50692597173507E-01 -6.98709515314249E-01 4.24205590077756E-01 -9.31711221210688E-01 2.98652302926546E-01 9.77396226074668E-01 - 0.07201268134969 -5.23716894773667E-02 7.65174109804047E-01 -1.57987733496770E-01 -6.02321112279887E-01 4.25669796712309E-01 5.41461758102992E-01 7.77383407855533E-02 7.76914594851729E-02 -8.56970966484451E-02 - -Rn TZVP-MOLOPT-PBE0-GTH-q8 TZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 1.94680473836657 -3.51470729572815E-01 3.41916147676705E-01 8.30682705892118E-01 -3.07949649145486E-01 2.20431054165274E-01 -1.80772434778185E-02 -1.88427468191243E-01 - 1.47059662428402 6.95335830053440E-01 -2.14650643145304E-01 4.85967567490828E-01 7.10220061130612E-02 5.27069605360106E-01 4.33613766951164E-02 2.62362469873797E-01 - 0.38413051754849 -5.18308448381857E-01 -3.67640582468798E-01 -4.14280030863474E-02 -6.43697808158820E-01 -6.49462765780797E-02 -7.24335409971201E-01 -1.46737773851035E-01 - 0.17491279814480 -3.48697531070589E-01 -3.41126711300677E-01 2.17083767480731E-01 -3.50692597173507E-01 -6.98709515314249E-01 4.24205590077756E-01 -9.31711221210688E-01 - 0.07201268134969 -5.23716894773667E-02 7.65174109804047E-01 -1.57987733496770E-01 -6.02321112279887E-01 4.25669796712309E-01 5.41461758102992E-01 7.77383407855533E-02 - -Rn DZVP-MOLOPT-PBE0-GTH-q8 DZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 1.94680473836657 -3.51470729572815E-01 3.41916147676705E-01 -3.07949649145486E-01 2.20431054165274E-01 -1.88427468191243E-01 - 1.47059662428402 6.95335830053440E-01 -2.14650643145304E-01 7.10220061130612E-02 5.27069605360106E-01 2.62362469873797E-01 - 0.38413051754849 -5.18308448381857E-01 -3.67640582468798E-01 -6.43697808158820E-01 -6.49462765780797E-02 -1.46737773851035E-01 - 0.17491279814480 -3.48697531070589E-01 -3.41126711300677E-01 -3.50692597173507E-01 -6.98709515314249E-01 -9.31711221210688E-01 - 0.07201268134969 -5.23716894773667E-02 7.65174109804047E-01 -6.02321112279887E-01 4.25669796712309E-01 7.77383407855533E-02 - -############################################################################################################################# -# MOLOPT basis sets optimized for all-electron calcuations or with PBE small-core pseudopotentials -############################################################################################################################# -# -# SVP-MOLOPT-GGA-ae SVP-MOLOPT-GGA-qX -# TZVPP-MOLOPT-GGA-ae TZVPP-MOLOPT-GGA-qX -# QZVPP-MOLOPT-GGA-ae QZVPP-MOLOPT-GGA-qX -# -# Basis sets optimized for GAPW method using MOLOPT method -# Basis sets based on the def2-svp / def2-tzvpp / def2-qzvpp Ahlrichs sets -# -############################################################################################################################# -# Hydrogen -############################################################################################################################# -H SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 1 - 2 0 1 4 2 1 - 12.24885489931877 9.13601065893484E-02 -2.92233653979741E-02 -2.98536765580705E-02 - 1.44668572118719 5.46801357436806E-01 -1.89238960127749E-01 5.05674686289909E-01 - 0.37494771895490 8.27248429081306E-01 2.01024168753658E-02 8.56401740098416E-01 - 0.11192006491493 9.12230399173390E-02 9.81290224001214E-01 9.98895850325395E-02 - -H TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 1 - 1 0 2 5 3 2 1 - 34.17773832674855 -4.67038702307212E-01 3.25930727691839E-01 -1.51283436822271E-01 -1.00054440080746E-01 7.49322156514700E-02 1.29694886730211E-02 - 4.94770130521271 -8.38132979846024E-02 2.28656356488893E-01 -2.28133785557744E-02 1.35570007424312E-01 -4.78523016653350E-02 -4.42398660674758E-02 - 1.06512662518152 8.14717082181122E-01 2.11440298046549E-01 2.96545250287854E-01 9.76472815332876E-01 6.34720246090092E-02 9.35175251752971E-01 - 0.29382327136550 -1.33307568322592E-01 8.19165770735029E-01 3.66068869122815E-01 -2.64980945419224E-02 9.79893619096044E-01 2.87655408521357E-01 - 0.09137129667664 -3.05475612542697E-01 -3.54606643763996E-01 8.68704419864991E-01 1.31941555275947E-01 -1.66958430843673E-01 -2.01435451376045E-01 - -H QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 4 1 - 190.54117440353127 1.96600972886938E-02 - 28.48589623081718 5.38615245148400E-01 - 6.82683105625948 8.41690491707832E-01 - 1.91976916792120 -3.26222996883324E-02 - 1 0 3 4 3 3 2 1 - 3.13044722440195 -3.66327628299461E-01 2.56023465069061E-01 1.80301571342015E-01 9.57864765395543E-01 -2.86990854469402E-01 7.09708425215991E-03 9.99207337838246E-01 -1.14391682399844E-02 5.85140484472903E-01 - 0.96627664577475 8.95826280526715E-01 1.78507674168198E-01 3.15139388181339E-01 2.45050348375012E-01 8.29767518144689E-01 5.01170647875718E-01 1.62635846128724E-02 9.81329325317073E-01 6.84086073735301E-01 - 0.31928820204257 -2.30012077387642E-01 6.10224429055026E-01 6.40105374762635E-01 -1.47922353363481E-01 -4.66731275488582E-01 8.51205422301253E-01 -4.48915950780499E-03 1.60295348734119E-01 -4.27324109791794E-01 - 0.10666805621490 -1.01949929465328E-01 -7.28157360590113E-01 6.77084646545968E-01 2.37570063441528E-02 1.06226323308904E-01 -1.55650063115620E-01 3.60560573643188E-02 -1.05675455413839E-01 -8.38508338830758E-02 - -############################################################################################################################# -# Helium -############################################################################################################################# -He SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 1 - 1 0 1 4 2 1 - 38.83746214584831 4.55724632090114E-02 -7.24942436654710E-02 8.84215583460126E-02 - 4.18552075723528 3.33321910327787E-01 -2.26554118755619E-01 2.14030586453580E-02 - 0.87348767289087 7.43304561935166E-01 -5.28085815572035E-01 9.83425533542586E-01 - 0.21732138836872 5.78202371924285E-01 8.15195183561492E-01 1.56836721072478E-01 - -He TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 3 1 - 98.11980044931623 8.44705027163732E-02 - 14.43441695479381 7.64704921633783E-01 - 3.86855512271044 6.38820097523484E-01 - 1 0 2 3 2 2 1 - 2.52506662503184 3.67893210553189E-01 1.50049906575291E-02 9.75417463939155E-01 2.18159280492506E-01 8.36871688675488E-01 - 0.70028622055442 6.92951736279049E-01 -6.71161328149184E-01 -2.18168403295345E-01 9.75906081668916E-01 4.80409904798699E-01 - 0.19756714578667 6.20058446290926E-01 7.41159444284690E-01 -3.10373782086483E-02 -3.72130308031688E-03 -2.62396836994546E-01 - -He QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 5 1 - 1144.58126292726956 -8.26383444468031E-04 - 171.62671965972041 1.36297756207363E-02 - 39.02756875842514 4.01115713265853E-03 - 10.85798465426520 3.38663683583295E-01 - 4.20854088233295 9.40799854563755E-01 - 1 0 3 4 3 3 2 1 - 6.10809502989507 -4.15060201817296E-01 1.26020566583250E-01 3.27744634024281E-01 9.12629666116471E-01 3.67730295007464E-01 1.49024403935448E-01 9.70357751567565E-01 -2.40477760331974E-01 6.92169461786660E-01 - 1.07381881849339 2.85520578300237E-01 -5.69409198945817E-01 -6.13792836099708E-01 -2.11680108610135E-01 7.43654702991954E-01 -6.21601886540309E-01 2.20374208122070E-01 9.16978554946962E-01 7.08965301681044E-01 - 0.50449147437741 5.64069313715768E-01 7.48118446855827E-01 -2.35231978578687E-01 -3.43585919418881E-01 4.58037517214358E-01 7.37393855257670E-01 -9.70082805921679E-02 -3.17498447080591E-01 -1.31622459747744E-01 - 0.18582677784475 6.54239128727950E-01 -3.16560847907547E-01 6.78607195271995E-01 6.51716205109491E-02 -3.19301966288619E-01 -2.18295954862761E-01 -2.07469483023970E-02 -2.27049037547300E-02 -3.07435403333113E-02 - -############################################################################################################################# -# Lithium -############################################################################################################################# -Li SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 2 - 1 0 0 7 3 - 266.12717331005655 1.15472983572528E-02 1.93215659893583E-02 -1.02953255664297E-02 - 30.79108507140402 1.11439467529574E-01 -1.77202827861430E-01 5.65328983906400E-02 - 6.51390913644908 4.05297226601035E-01 3.35514325614379E-01 -2.24339808120772E-01 - 1.82279556683620 7.28171652348325E-01 -2.95960613935250E-01 -1.03656941568563E-01 - 0.56342505958431 4.47754261670202E-01 -4.94930165425053E-03 -2.44566243775079E-01 - 0.07474485834210 2.73051955169331E-01 6.55785615084466E-01 6.65251302017180E-01 - 0.02483995748307 1.33816511453449E-01 -5.81363929611783E-01 6.58219556225897E-01 - 1 1 1 3 2 - 1.21318997049135 1.50483938920362E-01 -2.44087604593981E-01 - 0.22336874714062 6.98542627077353E-01 -6.59464164931762E-01 - 0.04879378702498 6.99566138605124E-01 7.11005102973549E-01 - -Li TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 6 1 - 6269.05902445069205 4.94154676844571E-04 - 940.41925404187111 3.72707673041320E-03 - 214.08921465403049 1.95145274204686E-02 - 60.72551883313157 8.19883916966160E-02 - 18.08674180904795 3.30848975874013E-01 - 5.65703977024827 9.39905264758037E-01 - 1 0 2 5 4 3 1 - 1.93355815082419 -2.78745289773973E-01 7.80065854352457E-01 -5.00620149596719E-01 2.50987157462956E-01 7.38060209671180E-01 4.92222880342016E-02 1.56204440559924E-02 -6.09866989657824E-02 - 0.68092751750255 3.13096490690210E-01 4.49138520048241E-01 1.11412240063068E-01 -8.18886376542231E-01 -6.55724607915613E-01 1.14949399813045E-01 1.91750609543193E-01 1.47999898187749E-01 - 0.23763560075066 -2.94238308155323E-01 1.39881679224605E-01 3.40504701527789E-01 -1.29412642757601E-01 1.56340047718932E-01 3.69597800578232E-01 7.58288274705807E-01 8.51730630402629E-01 - 0.07100663300231 6.67155562568116E-01 3.51696895638160E-01 4.26174246934190E-01 4.93844524529602E-01 -8.04463740828013E-03 -4.56512993180201E-01 6.22436014525419E-01 4.92953968193893E-01 - 0.02464598294384 -5.40924139131000E-01 2.15671653441134E-01 6.62871660330592E-01 7.61610306444597E-02 2.80256804067277E-02 -7.99598120751097E-01 2.36644402577159E-02 -7.69933189407197E-02 - -Li QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 9 1 - 14853.87687857917626 4.96577289229343E-05 - 2225.33775440804720 1.60589773343864E-03 - 505.04028970568595 4.83540394280382E-03 - 142.36198049131588 3.02421098300801E-02 - 46.56481972140332 8.00060719981857E-02 - 16.73607513849282 3.05253352245290E-01 - 6.53485125656129 4.44841098813873E-01 - 2.54973586207928 7.61209223727809E-01 - 0.63655752474806 3.49507920071237E-01 - 1 0 3 6 5 4 2 1 - 4.14076824097240 3.98322457665125E-01 -8.43516070056926E-03 -6.22768489378198E-02 -5.12554455249484E-01 2.95088889284473E-01 2.91991164345625E-01 5.34589577332424E-01 -5.98502918054566E-01 3.23025453761898E-01 3.96542870185837E-02 -4.71662545730608E-02 4.46489583598293E-03 - 1.19365722778238 8.50001624081916E-01 -2.51156475603611E-01 4.70723487252301E-02 2.20677142011147E-01 -3.68762075471946E-01 -4.97042700739481E-03 3.32726814593491E-01 1.04668567764875E-01 -2.12011088195693E-01 -1.51879139963770E-01 1.79308207760414E-01 -5.25035284022289E-02 - 0.39770952213912 1.25612175288192E-01 7.29168263574772E-01 -3.97985770075111E-01 -3.41040829750187E-01 -3.76747422804991E-01 3.32873194898162E-01 -5.94081083565646E-01 1.25514447752963E-01 1.00889901072149E-01 5.10488231169101E-01 -5.70275015619789E-01 1.30455400872919E-01 - 0.17830732881461 1.53106713097096E-01 5.25143942990641E-01 8.20461571674944E-01 6.77538611294714E-02 1.50229844475957E-01 6.72819033838912E-01 -1.49150492626185E-01 -3.17566028628326E-01 -5.74718442530548E-01 8.39785887527013E-01 3.66180389654303E-01 9.51443046531936E-01 - 0.06090389393808 2.02432998078606E-01 3.38820556793518E-01 -3.99770929828770E-01 6.35433567712743E-01 5.20314850657280E-01 4.06066114880427E-01 4.66027735042661E-01 7.02647356607603E-01 -1.14783607291097E-01 6.82592383986562E-02 5.91006094791342E-01 -2.71740448292703E-01 - 0.01998653576078 1.96563617922033E-01 -1.20778249929584E-01 -5.03897604490041E-02 -4.04863282068038E-01 5.84552742306884E-01 4.31667405496095E-01 -1.05578395175577E-01 1.43259837781110E-01 7.05018097553640E-01 -6.97306940052830E-02 3.96275202064497E-01 3.34378611948521E-02 - -############################################################################################################################# -# Beryllium -############################################################################################################################# -Be SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 2 - 1 0 0 7 3 - 515.03352183334573 8.99058990127555E-03 -2.31271133777491E-04 -3.98987362601713E-03 - 77.50597847046956 6.94229430738167E-02 7.83763904002520E-03 -4.96938487819857E-04 - 16.81194366410609 3.08719890531641E-01 -1.18612299251940E-02 -7.86453062134001E-02 - 4.36421238198007 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-8.32852609141134E-02 -6.78178171017027E-02 -7.97562311844345E-01 3.77515377601624E-01 4.28124388741883E-02 - 1.32771138445794 5.98640865652147E-01 1.03525726645543E-01 -3.52462491901427E-01 5.74832112367657E-04 -8.06018295931343E-02 1.09566918773659E-01 -8.97191229977263E-02 -1.30107269369807E-01 - 0.50417052105784 -2.30698506435640E-01 8.03763985949171E-01 -4.68356780167661E-01 -2.39756377060208E-01 -8.20683862308749E-01 7.88217828430800E-04 -4.72249265583607E-01 8.84999910843965E-01 - 0.18019557580163 2.64992065773615E-01 4.80991903133943E-01 7.90875334440394E-01 -2.51279969189554E-01 -5.60689943051295E-01 4.60609202531590E-02 6.31436367046678E-01 4.38933513135877E-01 - 0.05822948455538 7.55357247689112E-02 3.32026845546613E-01 7.87386130998060E-02 9.34044159355205E-01 -3.17627872978588E-02 5.91411210051041E-01 4.77180641025450E-01 7.31554672403015E-02 - -Be QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 8 1 - 29646.68240433238316 1.13920661733882E-03 - 4428.68993391399636 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190.67517365843383 1.62881946262878E-01 - 62.36644795836300 2.92108641483281E-01 - 22.83385778926520 9.41824194650706E-01 - 1 0 3 6 4 3 2 1 - 49.27018969922231 7.90153286191207E-02 -6.79831257458342E-02 -2.20769484607356E-02 -3.43103579795470E-01 9.13540230902624E-02 -1.48245230759408E-01 3.97755478922931E-02 -3.62727818728141E-02 4.31462803116720E-02 2.98117256722158E-02 - 8.60862515112235 8.66559838210787E-01 -2.48285195558705E-02 -1.93669978112821E-01 -1.70341376197877E-01 8.56964280926226E-02 1.73443828861939E-02 -1.70060403621914E-02 -2.52571416739013E-01 2.32697746208576E-01 -4.45634770018399E-02 - 2.98737804271963 4.31666468498623E-01 4.90519136613345E-02 -1.13211501250090E-01 2.49960726953066E-01 4.37091135835993E-01 -1.32674225885002E-01 -7.82208041738156E-03 5.04712730634885E-01 -2.80541189526024E-01 8.66643487461023E-02 - 0.93055037824227 -1.19116201118466E-01 8.49738919705135E-01 -4.81863688217323E-01 -1.77595897015558E-01 8.70196988886698E-01 -1.14638913303163E-01 -8.30619169867095E-02 7.79832477996793E-01 3.02948048327394E-01 9.57010146256693E-01 - 0.32203179478436 1.54513789720171E-01 3.93935276614361E-01 8.01001492186483E-01 -3.89360785087712E-01 1.64439471244190E-01 9.66294224090141E-01 -1.22235496450782E-01 2.11827659005198E-02 8.57338128183533E-01 2.69002884270538E-01 - 0.11351161197277 1.35762675410626E-01 3.39285300556578E-01 2.74575489441008E-01 7.79513476770454E-01 9.47563426924374E-02 1.15123697699062E-01 9.88041859838406E-01 2.67524991294118E-01 -1.96164758204469E-01 3.71978010403736E-02 - -N QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 8 1 - 90726.87801209182362 -9.00543793386274E-05 - 13590.34107513649724 2.35919992481698E-03 - 3092.94460323843668 7.72464819069405E-03 - 875.92236195468035 4.39398550876599E-02 - 285.80469156577431 1.14183199278572E-01 - 103.11134152931639 3.87374730248252E-01 - 40.16748016048255 3.54617733607723E-01 - 16.67530522856683 8.42112417311166E-01 - 1 0 1 5 2 1 - 150.05498861520869 -8.73536500292584E-02 5.04585425120854E-02 -9.70670072748020E-03 - 35.43613681440323 9.53646344407521E-01 -4.84316025957162E-02 -6.55837250219302E-02 - 11.10077761034690 2.64099244508266E-01 5.35712161227111E-01 -3.57635044076150E-01 - 4.39804116450023 -1.14027171688238E-01 8.19426713287987E-01 -4.48715250016059E-01 - 1.85639340490487 1.33185131182832E-02 1.91469729255022E-01 -8.16306532268921E-01 - 1 0 4 4 4 3 3 2 1 - 3.07897485127428 4.56777531893941E-01 -6.43769628264295E-01 -2.71323871194007E-01 5.50725257275920E-01 2.78141419001643E-01 2.09001035213597E-01 -2.63596852184033E-01 7.06353791508846E-01 -6.13082676510378E-01 1.41847125141774E-01 6.72928890192765E-01 -5.91023518214182E-01 6.88098054709740E-01 - 0.95872461568156 7.65809383560593E-01 4.12988323825015E-01 -3.64407284859796E-01 -3.31939698101720E-01 5.21164303217252E-01 -6.59091011335774E-01 5.22442073526948E-01 5.72461082023286E-01 7.88134753542146E-01 5.39142044104175E-02 7.14872789661157E-01 4.08239990560159E-01 7.24101687343080E-01 - 0.34239561043029 3.86655174159414E-01 -3.75885670334206E-01 7.44722387457274E-01 -3.93187365963220E-01 8.03169524343064E-01 2.91859996959772E-01 -3.19271718363766E-01 -2.06274083177801E-02 3.49574055294791E-02 9.51402086210885E-01 1.83504302451346E-01 6.46382448075782E-01 3.76327735976467E-02 - 0.11652708898669 2.35346660701140E-01 5.23174228098117E-01 4.88855043219712E-01 6.57207290791433E-01 7.70962726360063E-02 6.60859552575790E-01 7.45410322695212E-01 4.15845092331143E-01 -4.18476023277237E-02 -2.67967762996560E-01 4.94951949976257E-02 -2.57334494082567E-01 2.79568925834708E-02 - -############################################################################################################################# -# Oxygen -############################################################################################################################# -O SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 2 - 1 0 0 7 3 - 2266.11882679815517 -6.53195164418799E-03 4.31511781018852E-03 -1.50255386286268E-02 - 340.90332514956907 -6.49692043203330E-02 -8.38643395903427E-03 2.78970138112306E-02 - 76.92814265988143 -2.68398557546813E-01 9.66356731438743E-02 -1.03149893654597E-01 - 19.69260394517260 -7.46654382968193E-01 7.27513962145947E-02 -4.77845342576544E-02 - 5.94653840051691 -5.84020787076508E-01 6.76448442348492E-02 -6.55152912382770E-02 - 0.94188304160944 1.58317373375200E-01 7.83140450398519E-01 -5.91846167956205E-01 - 0.29333843489112 -7.81743877443225E-03 6.06131205686227E-01 7.94668854066698E-01 - 2 1 2 4 2 1 - 16.36868614237306 1.01723539743118E-01 -2.55855611750852E-02 8.33706707858758E-03 - 2.90797745788635 5.10732722414240E-01 -9.49942456369113E-02 1.82905409616553E-01 - 0.75006795444374 8.35859133120747E-01 -1.43391921218567E-01 8.94419927848460E-01 - 0.19193642427748 1.73620037138872E-01 9.84764047518226E-01 4.08030755106872E-01 - -O TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 6 1 - 27032.34110717467047 7.35264897360634E-04 - 4052.43915960016602 8.66846509689763E-03 - 922.34965292725667 3.34607178584762E-02 - 261.27735857055188 1.68914563970243E-01 - 85.30942400544160 3.28333881314405E-01 - 31.08080221478707 9.28692322525900E-01 - 1 0 3 6 4 3 2 1 - 62.91495630413323 1.16332726109966E-01 -5.81371416541881E-02 1.11937556008261E-02 5.75105170781196E-02 -1.16673038976174E-01 1.57254063503839E-01 -3.81929188419382E-02 1.36166697203113E-01 -8.71583721921845E-02 3.21000644845466E-04 - 12.30944986692977 8.69241308775708E-01 -1.42460076990704E-02 -1.06600413011436E-01 -2.47597695986788E-02 1.45932079266690E-01 -6.05243600472558E-02 1.73638156652357E-02 -3.58452443966721E-02 4.76694147153259E-02 4.38837435813283E-02 - 4.39539910954103 4.65741956926282E-01 -6.40342096322615E-02 -3.00344470998382E-02 -3.98106989985226E-03 3.91422103647488E-01 5.26377359502661E-02 -3.09523103597808E-02 7.70731222820743E-01 -3.53322944888660E-01 -1.34769543790620E-01 - 1.33540846189799 9.21608149605863E-03 9.33076668604289E-01 -3.27550581669708E-01 -1.21459202569880E-01 9.00080356671289E-01 4.50466786404857E-02 -1.97504472088648E-02 5.53665920222864E-01 3.94485051877056E-01 9.40647803425498E-01 - 0.45443287552085 9.32917636734327E-02 2.31107250617785E-01 8.41720615852045E-01 -4.78471205438802E-01 -3.61150582409544E-02 9.80775789580233E-01 -6.12678902654526E-02 1.14853463706434E-01 8.35162106564474E-01 2.94962206933611E-01 - 0.14893102365245 7.19887781862831E-02 2.61293155746377E-01 4.14519004469322E-01 8.67396456641546E-01 2.07610475621550E-02 6.99062044682833E-02 9.96563053096360E-01 2.57701109533086E-01 -1.10361865139449E-01 8.99460419695147E-02 - -O QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 8 1 - 116506.38604434675653 -9.98096455193836E-05 - 17504.60971368530591 2.33919295977431E-03 - 3993.52399023383759 6.88020418607601E-03 - 1133.09478918324885 4.13200618900893E-02 - 369.82539210352701 1.15856592130636E-01 - 133.78894948022503 3.83521465148008E-01 - 52.21462909576736 4.11693815406844E-01 - 21.67293595845605 8.17457382177472E-01 - 1 0 1 5 2 1 - 191.04192564330430 -5.10687570632457E-03 2.62695839052370E-02 1.26002594453494E-02 - 45.06231751131436 7.10386627064769E-01 -6.24048153127724E-01 1.12036824182174E-01 - 14.05235016622558 5.61186314944367E-01 2.63654168302179E-01 6.01861899721717E-01 - 5.51919750076573 3.93930461642211E-01 7.34005739981864E-01 3.82904045403275E-01 - 2.22318311118849 1.58787503341973E-01 3.99482759313348E-02 6.91690486537335E-01 - 1 0 4 4 4 3 3 2 1 - 4.07110969272635 8.35823185743741E-01 1.43707378138683E-01 -5.04975809725526E-01 -1.60459413041861E-01 1.72086536028372E-01 1.83573320585855E-01 -5.65096491463834E-01 5.87117703432284E-01 -6.86150954111257E-01 3.38448518372782E-01 7.96331496602705E-01 -4.06031379618403E-01 7.19190810290016E-01 - 1.29660548931134 -3.21106263793023E-01 8.70808213615098E-01 -3.35156402976137E-01 1.62030885936799E-01 7.37714269017482E-01 -1.23907267761277E-01 5.94500398393531E-01 7.22514408166509E-01 6.34126435292987E-01 -1.48853997263073E-01 5.96617421514652E-01 6.47582903144410E-01 6.77717136798244E-01 - 0.45442777800760 1.72702329034076E-01 4.19606306388715E-01 6.11297846324634E-01 -6.48397560346960E-01 6.52371782439809E-01 1.27228381173723E-01 -5.13977719496993E-01 -3.94104996625507E-02 3.37150724159123E-01 9.16679165386756E-01 -9.80648777410345E-02 6.03388801969736E-01 3.99419887891043E-02 - 0.14870720086566 4.10443997485985E-01 2.12065537529809E-01 5.08905256619551E-01 7.26346592547185E-01 -2.39778831856476E-02 9.66830266380264E-01 2.51121754346111E-01 3.62922229719464E-01 -1.15801215165473E-01 -1.51639030780056E-01 1.69434240146108E-02 -2.27369426215928E-01 -1.47880689800770E-01 - -############################################################################################################################# -# Fluor -############################################################################################################################# -F SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 2 - 1 0 0 7 3 - 2894.85760373222138 -1.89225166552882E-02 -1.69242373474079E-02 1.56429205622782E-01 - 435.72006333230098 -5.47718508603712E-02 4.35884037952142E-03 -7.98432634961778E-02 - 98.52635730461387 -2.73685193620500E-01 1.03734081139359E-01 -3.50907504362976E-02 - 25.52164954648142 -7.37742492792940E-01 9.09854482000018E-02 1.19033433504315E-02 - 7.74033527583515 -5.97666004055640E-01 7.53553007481536E-02 -4.08316440936977E-03 - 1.29027540045465 1.18958584280118E-01 8.03005387331711E-01 -5.67628929674378E-01 - 0.39691722964189 7.82215741311875E-02 5.74594975519432E-01 8.03469123562648E-01 - 2 1 2 4 2 1 - 20.86106496273842 -1.10459850494974E-01 -4.27931460741902E-02 1.87770753897563E-02 - 3.47280160970880 -5.28022336274227E-01 -8.76852813264231E-03 1.42075306386988E-01 - 0.85628499813330 -8.26328796839365E-01 -1.81029642926015E-01 9.03974169721402E-01 - 0.22140677163303 -1.61776862802262E-01 9.82507062542321E-01 4.02855717635176E-01 - -F TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 6 1 - 35479.02878767263610 6.72585320603450E-04 - 5318.56312951047130 8.20097950478645E-03 - 1210.53207767191157 3.41581776414553E-02 - 342.85143677005027 1.67981165419731E-01 - 112.04698837680320 3.40179960458393E-01 - 40.78491787387953 9.24567700620738E-01 - 1 0 3 6 4 3 2 1 - 79.87901815644609 1.16918239284466E-01 -1.68147951461107E-02 -2.12818697913284E-02 -7.26226478741196E-03 -2.45424567087636E-01 2.14619427519455E-01 6.35891870315225E-02 1.01451133211560E-01 -3.43565246327839E-02 -1.31870850864618E-02 - 16.19635642859436 8.53271420269594E-01 1.38508493183797E-02 1.47303644984200E-01 -9.44612873543647E-02 -1.04048621424425E-01 1.57592183640012E-01 5.70164828779390E-02 5.65110690465166E-02 4.45853785965377E-03 1.05680763536942E-01 - 5.77801148801512 4.75828101997680E-01 9.06865843118718E-03 4.56280442532807E-02 -3.42227538288149E-02 3.85471543429814E-01 1.08618595980577E-01 -3.86557846134089E-02 7.78219890128867E-01 -1.58938198405914E-01 -1.90738906372033E-01 - 1.80048565891898 5.42202862380103E-03 9.84951172129336E-01 -1.65338157360212E-01 -4.82246452283452E-02 8.82036252116551E-01 2.29685585491657E-02 9.54990517737228E-02 5.96805252189064E-01 2.06883586435839E-01 7.91345089335059E-01 - 0.61342852936985 -1.78123417267227E-01 1.16155230853301E-01 8.34960810060314E-01 -5.05012861636734E-01 2.35771402740000E-03 9.52591193174218E-01 7.86110613461028E-02 2.14870962580005E-02 9.58447372992515E-01 5.67195057415070E-01 - 0.19458219035665 9.39552285204502E-03 1.25786831338083E-01 5.01268928973589E-01 8.55856016509765E-01 -4.85679584923393E-02 -9.66833470619191E-02 9.87882330256585E-01 1.55723360184243E-01 -1.10073678097833E-01 -6.58715646571095E-02 - -F QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 8 1 - 132536.04395257573924 2.19133884152562E-04 - 19758.15592578060023 2.13098802939830E-03 - 4485.33885808192372 9.36952235670608E-03 - 1273.60032301696378 4.57116768597223E-02 - 418.75079369228018 1.29815698472524E-01 - 152.24712142839283 3.88984269444136E-01 - 59.93506405237581 3.48051089779771E-01 - 24.88806979770636 8.41734891149259E-01 - 1 0 1 5 2 1 - 240.82710880865446 -5.22362746235088E-02 7.61618022060436E-02 2.22155163398913E-02 - 56.74054074501728 8.36915891686098E-01 -3.52431037520191E-01 9.17502257704855E-02 - 18.02568816680041 5.06654331012575E-01 3.90319004241376E-01 6.94833984744179E-01 - 7.22835931546723 1.13647744824332E-01 8.46604124895882E-01 5.19336475096237E-01 - 2.54051853711273 1.65011335426585E-01 3.00711541924844E-02 4.88450331337750E-01 - 1 0 4 4 4 3 3 2 1 - 4.64152109972176 7.99092172965100E-01 3.57185510151159E-01 -4.75225254357118E-01 8.96167845059310E-02 2.14101203990999E-03 4.09061558167189E-01 -4.32260580718334E-01 5.23415929943841E-01 -8.45844703511436E-01 -9.90960844591551E-02 6.49830793177351E-01 -6.47812475723957E-01 7.18812892465629E-01 - 1.55189089466188 -5.65383503262805E-01 6.20688611440661E-01 -5.16124369070663E-01 -1.69418940846506E-01 9.01357430415779E-01 -3.23634717094165E-01 1.52228377872265E-01 8.31684066132871E-01 4.84322390964955E-01 2.69070652276370E-01 7.59749389285090E-01 5.45754817250953E-01 6.81802537410497E-01 - 0.54311529853246 1.47999793272877E-01 6.59726542294831E-01 7.03321697890184E-01 -2.19534826074957E-01 3.64587678140232E-01 2.81361980784028E-01 -7.13536840615867E-01 -1.67858516623561E-01 -2.20433972029506E-01 9.41600143248362E-01 1.96681952393344E-02 4.63299478087506E-01 -2.42238812327185E-02 - 0.17933709925335 -1.41029268364327E-01 2.27870683409749E-01 1.14521537491829E-01 9.56593181325010E-01 2.33722107747691E-01 8.05459277239079E-01 5.29945741006902E-01 7.84913805373263E-02 3.72481291736264E-02 -1.76550617000047E-01 1.06755709662101E-02 -2.60469325156765E-01 -1.33665736760872E-01 - -############################################################################################################################# -# Neon -############################################################################################################################# -Ne SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 2 - 1 0 1 7 1 1 - 3598.72305551079535 -8.85333623177079E-03 4.52589449924650E-05 - 541.37706102669995 -6.15664079391336E-02 -1.39502441748783E-03 - 122.57768760818537 -2.86485640795043E-01 -1.32807208873533E-02 - 34.34422490709700 -6.90810181507652E-01 -9.17506128988206E-02 - 11.86225084780824 -6.52709858743730E-01 -3.18598159159534E-01 - 4.35245013858557 -1.02970001051303E-01 -9.38433566561373E-01 - 3.00025119272152 -1.43347750904337E-02 -9.61309184131864E-02 - 1 0 2 3 2 1 1 - 1.38519522701895 8.79827868817718E-01 1.23243843809160E-01 7.79953953397777E-01 6.25818754084383E-01 - 0.43179764216094 4.11605820056927E-01 -6.80502517771862E-01 6.00291590146804E-01 7.79195982963299E-01 - 0.15087836967448 2.37662723511570E-01 7.22306914177969E-01 1.76979765448483E-01 -3.47060105764030E-02 - -Ne TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 6 1 - 45069.56307990136702 9.91335133932941E-04 - 6755.97676998347106 6.20825798594191E-03 - 1537.58296580469414 3.46836015612789E-02 - 435.60976574133088 1.35357218518593E-01 - 142.11168897388441 4.19249998944476E-01 - 51.71599818364717 8.97031428853046E-01 - 1 0 1 4 1 1 - 99.42430197426519 2.42664806403412E-02 4.95929091236577E-02 - 21.92419084391853 6.26032665656213E-01 2.99650116406028E-01 - 8.05204897133830 5.23306460033006E-01 6.81578386445865E-01 - 1.81253855308713 -5.77619761033529E-01 6.65733621077047E-01 - 1 0 3 4 3 2 2 1 - 4.65643945387567 -1.25813573800553E-01 1.16997792020135E-01 9.80303493393738E-02 2.77989845696517E-01 1.12657508719069E-01 9.61854366243801E-01 -1.82454063588348E-01 9.36251930135612E-01 - 1.94081808890931 8.47890597706584E-01 -5.02239018485231E-01 4.17981114006508E-02 5.23211360044551E-01 -1.94658472570135E-01 2.05571011998158E-01 7.29284894825399E-01 3.20031368279797E-01 - 0.62239208771212 4.33361193552057E-01 7.45838007157115E-01 4.98983793836294E-01 6.59525297201765E-01 -4.85585914170766E-01 4.14674239544504E-02 6.59357883093263E-01 4.78419218422790E-02 - 0.19929940829508 -2.78299397935822E-01 -4.21655252609650E-01 8.60033802812702E-01 4.62599071292715E-01 8.44761910093499E-01 1.75662147073212E-01 -1.00617524505778E-02 -1.36833465017662E-01 - -Ne QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 8 1 - 160676.10434785144753 4.45132615821881E-06 - 23953.32423259737698 1.43692810991558E-03 - 5437.62486871893907 4.47654356769895E-03 - 1544.22666082730507 2.59935930444919E-02 - 507.93934786667279 1.35545370985783E-01 - 184.87270540152815 2.75082493673161E-01 - 72.52748190306053 5.46865042934330E-01 - 30.05764662872585 7.78587135644709E-01 - 1 0 1 6 1 1 - 498.69316538359641 -2.53218475767576E-01 1.31892411994937E-03 - 118.19344137794781 -1.55488753726122E-01 9.84889416113047E-03 - 38.02789976492630 7.89998616909265E-01 5.12997485409185E-02 - 14.13871338573775 -5.15267983789938E-01 2.63626833585219E-01 - 5.84831188143706 -1.47666987977231E-01 5.29308388256481E-01 - 2.31763223752620 1.72974512248439E-02 8.04737918988390E-01 - 1 0 4 6 5 3 3 2 1 - 13.27860320482027 7.83369027426653E-01 -4.56039658518296E-01 3.55825994805963E-01 1.96155345109750E-01 3.37350058300814E-02 -2.21139618605726E-01 2.25283705973181E-02 -3.29372258857554E-01 1.54082155628264E-01 -1.42983377439192E-01 1.22138962566772E-01 -4.01517971475763E-03 -1.33655478608473E-03 -4.81705505787860E-03 - 5.69341041659809 2.63311808029500E-01 6.73546550433660E-01 4.67549100062762E-01 -8.50028423788229E-02 -3.80153936039166E-01 -8.53995717755257E-02 5.88083889002405E-02 2.55278390117504E-03 9.86577733349895E-01 8.21939939600021E-04 -6.76306713715548E-02 9.95838152704136E-01 4.56579145791278E-02 6.82532749396364E-01 - 2.05545319792436 -3.75545189356356E-01 -3.26832785256256E-01 6.52253266066282E-01 -5.34660473586934E-01 -7.77216084197347E-02 2.63673051999131E-01 -7.99262180474892E-02 1.27011038317640E-01 1.51386808568582E-02 9.80293834701802E-01 -1.12040092545720E-01 -4.32477080168486E-02 9.89328728955676E-01 7.26247221182097E-01 - 0.88308280751178 -4.09818460937889E-01 -6.30139626673030E-02 4.28547779328239E-01 7.83317958974219E-01 8.73072933005185E-02 9.24636361182618E-01 1.37143216518766E-01 -2.07841273817049E-01 4.95043096003644E-02 1.22555449359483E-01 9.73326124280935E-01 5.30994342571177E-02 -9.51453495152670E-02 3.33526080500836E-02 - 0.36072096117443 8.94557238989241E-02 3.62329223606391E-01 2.10706865537449E-01 -1.15589639706835E-01 8.88407656277808E-01 -1.36334362351551E-01 8.13253987278525E-01 -4.75887735168183E-01 -4.56592973748798E-03 -5.95966126711762E-02 -1.32839495027998E-01 4.51934915722999E-02 -3.10864043109104E-02 5.67880545225820E-02 - 0.15754561133803 3.48882621705360E-03 -3.10306266402766E-01 -3.60665358044707E-02 -2.03685506841059E-01 2.26745581398476E-01 2.72258166837765E-02 5.56287278229765E-01 7.78272743290875E-01 -1.49117850597952E-02 -2.73521971163349E-03 -5.42688504415987E-02 3.94700659112715E-02 9.55156136617060E-02 4.85132570241353E-02 - -############################################################################################################################# -# Sodium -############################################################################################################################# -Na SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 3 - 1 0 0 5 1 - 4098.27075867175427 -9.25893361518764E-03 - 616.74725409830546 -7.00093778333670E-02 - 138.82160000392258 -3.04383551771586E-01 - 40.54880453367701 -6.97318535965615E-01 - 14.10989567498297 -6.45066253940927E-01 - 1 0 0 5 3 - 19.23872011927648 1.86426909543573E-01 -4.96614228696320E-02 3.82257993916445E-02 - 5.09022569187006 -5.93290254839253E-01 7.31461490490196E-01 -2.90686170510167E-01 - 1.69643962699229 -6.16910113999708E-01 -5.48468370225424E-01 2.37189782410493E-02 - 0.05032783737497 -1.92086746880798E-01 2.23693980017839E-01 9.54849389845991E-01 - 0.55312566202043 -4.42466127323241E-01 -3.34127642038893E-01 -4.17179975183696E-02 - 1 1 2 6 2 1 - 75.33590466374153 3.25536962486529E-02 -2.29999364533504E-03 1.23329278081420E-02 - 12.04972568955694 2.48962982498095E-01 -6.09865522334213E-02 -5.02654818146823E-02 - 3.27975370473286 6.33220994233386E-01 -6.24969700473357E-02 1.10183723149614E-01 - 1.01384563116994 6.55431264933927E-01 -2.42877309272150E-01 -2.23554110891098E-02 - 0.30516442520946 2.78766115572165E-01 1.92516556315892E-01 5.48116151189599E-01 - 0.04519555361943 1.69375831877529E-01 9.46740443519661E-01 8.27193899749414E-01 - -Na TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 7 1 - 26041.21169179473509 9.97113987664471E-04 - 3906.21505164870950 7.20005138244479E-03 - 889.01460264013258 3.81206921107092E-02 - 251.47603973999838 1.43642247419521E-01 - 81.68966630858061 4.16423538433971E-01 - 28.44825148479649 7.44356638028598E-01 - 10.25697029076055 5.00385366166866E-01 - 1 0 1 5 1 1 - 138.06700549553611 -5.21643663620234E-03 8.67687303945964E-03 - 32.12614828287997 1.52960798233404E-01 7.81746251107621E-02 - 8.85238916265016 2.53269732259537E-01 3.34122330776216E-01 - 3.03525373347397 -8.04962649183011E-01 5.82898637537071E-01 - 0.92524237727581 5.14261955752194E-01 7.36481422913806E-01 - 1 0 2 5 3 3 3 - 1.87364524322429 2.53882939719182E-01 -4.28575366800581E-02 -4.04833336906430E-02 4.33155598909540E-01 -2.02616042791280E-02 -5.88938004586848E-01 8.77495045482970E-01 1.06958149789372E-01 -8.83832183146944E-02 - 0.89532631604673 8.45522650632675E-01 3.28113607512401E-01 -3.26247009220764E-01 -2.06226419722302E-01 -2.51362326611273E-03 7.47047775513248E-02 4.42927961936196E-01 -1.62309119814708E-01 -2.56629547437934E-02 - 0.31725793865805 3.33294887703121E-01 -4.85232769105457E-01 8.55949960292933E-02 7.09673757292758E-01 -4.51166455794508E-01 -1.71855463139988E-02 -6.78107146270458E-02 9.35795944913012E-01 -2.56630337804776E-01 - 0.02498551602373 -1.69607264883246E-01 8.01882826353445E-01 5.46550166772128E-02 2.90510710394717E-01 8.75059992166847E-01 -1.78345845402869E-01 -8.16487966278366E-02 2.99515929576027E-02 5.61296124418249E-01 - 0.07157294601612 2.84223140712417E-01 1.09716838728506E-01 9.38941060170742E-01 4.26396032225647E-01 1.74074663190517E-01 7.84518093729963E-01 1.50174720505430E-01 2.92582561651023E-01 7.81420085424873E-01 - -Na QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 10 1 - 379852.21273491339525 2.98523694799688E-05 - 56886.06435843584040 3.03655468774839E-04 - 12942.71851690826043 1.41662673077383E-03 - 3664.25425952143951 6.44479967989830E-03 - 1194.76833654666325 2.21982725493634E-02 - 430.95176726193574 7.30774219595531E-02 - 167.81421832304517 1.30425013180016E-01 - 69.34233969181835 4.47198388111909E-01 - 29.91648154227245 7.15664069898366E-01 - 13.47660764964489 5.14734055981498E-01 - 1 0 1 8 2 1 - 690.80452788668310 -1.72672604212998E-02 7.47304988076001E-03 7.05369773621052E-04 - 163.77159167199045 2.44407742581188E-01 1.36910900258201E-01 5.66568479896389E-03 - 52.84247866854174 -2.45738454037721E-01 -2.03434951293169E-01 2.94146594334949E-02 - 19.65971075444232 3.56990543628116E-01 -6.83229550881459E-01 1.07578678509624E-01 - 8.18725327874197 8.10340523220480E-01 2.53182041532634E-01 2.76081399965775E-01 - 3.58184419931632 -1.34518054319669E-01 6.19233852042086E-01 5.03722319151227E-01 - 1.51934568643818 -9.22509462651193E-02 -1.19778580054253E-01 6.42672192704315E-01 - 0.65482164723122 -2.62449906559638E-01 -1.05416044325845E-01 4.94514253299387E-01 - 1 0 3 7 6 4 4 2 - 5.18406552693620 -1.21738098600665E-01 -7.44602351304117E-02 4.51546127045580E-02 -1.63356124916877E-02 6.73443570682372E-02 -1.89961531601477E-01 1.42017356065978E-01 -5.58256391202366E-01 -2.85785345837020E-01 1.52336977626396E-01 9.92212463071176E-01 2.90515220791114E-02 -2.09635380456007E-02 5.56430383110425E-02 7.30450173083628E-01 2.91730554076622E-02 - 2.39259968665616 9.76803201827711E-01 9.30961147364328E-02 1.01407194946226E-01 -4.67905740130843E-03 5.64149672695890E-02 -1.18740139503824E-01 1.12607837963667E-01 3.08606541452205E-01 -1.73776970608396E-02 5.15016211989834E-01 -6.50397712531315E-02 7.24692745517239E-01 -2.00269107515270E-02 -3.28761141435820E-01 6.80558940643731E-01 3.91035972626254E-02 - 0.90510005672540 -1.37904063013002E-01 9.07841840540410E-01 3.10127098495699E-01 7.63623650127517E-02 -1.08553830334326E-01 -2.07300406036776E-01 -5.44343048738979E-02 1.08528679552064E-01 -5.37786238647955E-02 -4.92269528685261E-01 4.16714668005107E-02 6.74563614135858E-01 1.90416027818726E-02 1.76546640915413E-01 1.94912530864860E-02 -1.81284145451881E-01 - 0.30562652203104 -4.95797180458350E-02 -2.98776990999213E-01 7.23895113848493E-01 -4.89757365909564E-01 -2.93597002911135E-01 -2.21983425008191E-01 9.22571000907402E-01 -1.29932558759151E-01 -8.49873436908267E-02 -2.18658143276483E-01 7.96761154291561E-02 -9.95552685864535E-02 6.30937711431768E-01 -7.20838490791405E-01 -1.35983442295627E-02 5.75243132404377E-01 - 0.15688676740026 -3.97484082326613E-02 -2.34884288565627E-01 4.96961764578624E-01 8.03529180923819E-01 2.04394854953137E-01 -7.15892659980283E-02 3.11379803789177E-01 6.73894997324622E-01 1.51189690528893E-01 9.77260882383254E-02 -5.31388938870780E-02 6.15711949644316E-02 7.02903231449388E-01 5.56541067166478E-01 -3.48948360426063E-02 7.30938531146137E-01 - 0.04897058574336 -6.18651688214270E-02 8.60610059960197E-02 2.09695052515225E-01 -3.29117634486292E-01 9.02867378393600E-01 1.36160769139462E-01 8.31846799056964E-02 -2.91159673524804E-01 9.37870327334044E-01 4.25749689693298E-02 1.78755317788309E-02 6.73608552055225E-02 3.26489013423304E-01 1.68088840696530E-01 2.95075018027828E-02 -3.04533853170559E-01 - 0.01586088530613 6.44393213875973E-02 9.88289595762987E-02 2.76643594155173E-01 6.34066300833463E-03 -1.93267160018810E-01 9.13181536389160E-01 9.57764426359016E-02 -1.59820015133843E-01 -7.38287840978946E-02 6.40349949509692E-01 7.49567118186862E-03 2.64691476412634E-02 -6.81512340222652E-03 7.16241124767068E-03 -2.50780141604594E-02 8.26996657049252E-02 - -############################################################################################################################# -# Magnesium -############################################################################################################################# -Mg SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 3 - 1 0 0 5 1 - 4954.04769020669755 -9.17369636805749E-03 - 745.09120022664933 -6.24393993199155E-02 - 169.13816460718576 -2.94905232015454E-01 - 45.39015357082479 -7.45321591334315E-01 - 14.01374178258544 -5.94595487981796E-01 - 1 0 0 5 3 - 24.82031468996902 1.07772959300756E-01 4.12866053243132E-02 -7.69921621545642E-03 - 2.49696149639772 -6.87673484081184E-01 -4.93259709947464E-01 5.07377259201045E-01 - 0.85054799279325 -5.59016422717446E-01 -7.53447824610853E-02 -8.18393945909653E-01 - 0.11750899906204 -3.99028629785533E-01 6.99255990494646E-01 2.69703470327244E-01 - 0.04507521449670 -2.09205545526101E-01 5.10249447110510E-01 6.52922026618131E-04 - 1 1 2 7 3 1 - 97.89019176487277 -2.02941672447843E-02 -7.33228584127918E-03 -6.03049650979182E-03 2.59831916783456E-03 - 22.62720083918956 -1.38700033823024E-01 -5.68266036407476E-02 4.15170781817567E-02 -5.47257613803957E-03 - 6.64612381567667 -4.53044826325421E-01 -1.71702859728995E-01 -3.60746895230751E-02 2.05430394487265E-02 - 2.21107822612212 -6.71789827336696E-01 -2.79264118036035E-01 2.32304170052729E-01 2.83702618485881E-02 - 0.77827762917391 -4.32100223759732E-01 -1.53626657253134E-01 -2.27287199408740E-01 1.88521992515330E-01 - 0.22941992104506 -3.05708482420722E-01 6.71578940133496E-01 -6.32873107740704E-01 7.05191493651247E-01 - 0.06043706981198 -2.08880303099267E-01 6.43915547561820E-01 7.00560856147827E-01 6.82569283692681E-01 - -Mg TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 7 1 - 31438.40844017430936 9.71151200475514E-04 - 4715.55105833376729 7.16586085730544E-03 - 1073.12176814529039 3.74165667198686E-02 - 303.64605594189726 1.42891033242964E-01 - 98.43931256601442 4.12095392215923E-01 - 34.86364219178671 7.29010419028321E-01 - 12.94664341813763 5.26166377792929E-01 - 1 0 1 5 1 1 - 179.62932658822916 1.60002560391080E-03 9.07097344418336E-03 - 42.01654919349959 1.91892393698639E-01 6.96022018510853E-02 - 12.31136304610023 3.94845313974487E-01 3.05663522237041E-01 - 4.18458759974657 -8.43197320845022E-01 6.23402783695153E-01 - 1.31657307152158 3.10306631110002E-01 7.16248582122881E-01 - 1 0 2 5 3 3 3 - 2.43212130293354 3.00272652589256E-01 -9.74546692026309E-02 -3.34297705279829E-02 3.42922601444966E-01 -3.48072400551372E-01 3.80342957103754E-01 8.41443923145678E-01 5.43871436460038E-02 6.53418617967235E-02 - 1.23443473382486 8.60078137327107E-01 -3.20698437998338E-01 4.87329792510207E-02 -2.81744102202113E-01 -4.55189405144945E-01 2.52398074671212E-01 -3.32750054068586E-01 5.08566382452777E-03 -6.22734463553014E-02 - 0.46193699509807 1.89989262432485E-01 -1.75060128384508E-01 -6.25381890778885E-02 7.89642214958591E-01 -4.75695935424320E-03 3.37727485917771E-01 -2.80059568725022E-01 6.60207206550381E-01 -3.46882261636342E-01 - 0.13475263250605 2.77594175079830E-01 6.66875716638302E-01 -6.89915658445837E-01 -8.77573292108149E-02 8.04173292193492E-01 4.45405132274817E-01 2.67716556928724E-01 7.00675835324126E-01 -3.05863345032711E-02 - 0.04622513659882 2.38636723747741E-01 6.42094875640806E-01 7.18757891305460E-01 -4.14473369250206E-01 -1.57895208535846E-01 6.92234685841985E-01 -1.76476652366105E-01 2.64945263858921E-01 9.33053927530280E-01 - -Mg QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 10 1 - 605967.74847619899083 2.71146943950687E-05 - 90569.08657916187076 3.03035865239578E-04 - 20574.26370027408848 1.28473573349437E-03 - 5818.63074428973141 6.35607017763567E-03 - 1895.60016912749848 1.96304410807802E-02 - 683.43407758275714 6.10178937419406E-02 - 266.09610063915392 1.89409451655825E-01 - 110.17644178903640 4.21685294895609E-01 - 47.75584597381503 6.86837351602112E-01 - 21.62026907793985 5.57143916616488E-01 - 1 0 1 8 2 1 - 893.26554879816365 -3.95042953625730E-02 4.04750125160856E-02 7.74453843848653E-04 - 211.70730389920405 3.00067676352867E-03 -1.17169512247814E-04 5.63312776468199E-03 - 68.52038695199816 1.89555602524833E-01 -2.23283695556136E-02 3.26000315634641E-02 - 25.65799980985226 9.74254498466729E-01 -7.26628830900017E-02 1.12485847827117E-01 - 10.58640237098044 6.08705906722957E-02 9.80125526228075E-01 3.34401480906181E-01 - 4.64136955584452 6.78014405811939E-03 -1.68296967016626E-02 6.00198173106796E-01 - 1.99175495057589 -7.39516614530863E-02 -1.54565388798229E-01 6.17071208337917E-01 - 1.10892552547095 -6.40874789778946E-02 -8.81110872585629E-02 3.65257123792141E-01 - 1 0 3 7 6 4 5 2 - 6.24400079214653 1.47486908669438E-01 -2.03405595924090E-01 -1.26790966946781E-01 -1.84141974102092E-02 -3.46483103665854E-03 -1.44139705545775E-01 -4.19990875728496E-02 2.07989951756820E-01 5.80923162341683E-02 -4.81977872970950E-01 9.96821172896327E-01 -1.22614418813331E-02 -3.26879607094454E-02 -1.20311598691964E-02 5.04739196084353E-03 7.19779640343503E-01 -3.78121341012885E-02 - 3.60794911383494 8.18664043549712E-01 -3.91284378125448E-01 -2.36287138886730E-01 -1.96228088946902E-01 -6.79678053725416E-02 1.69930043683285E-01 2.74734690426253E-01 -1.97938152493467E-01 2.72389854531579E-01 1.50370814501247E-01 5.84181640419832E-02 6.84786628605416E-01 -1.59977723529957E-03 1.97882592562703E-02 5.52661735720209E-02 6.91439544012361E-01 2.13468890212098E-02 - 1.45549885798981 4.86749256090404E-01 8.17402298270664E-01 2.60867321389485E-01 -5.21811648012791E-02 5.18922210356317E-02 4.26893021294556E-02 -8.39732379558238E-02 -2.23147225464976E-01 -3.69422045540695E-01 5.22313326290932E-01 -3.31335768521590E-02 6.65279833628949E-01 -5.07289823992395E-02 -6.17117560174179E-02 9.86473675960930E-02 -5.79454583902195E-02 -3.47803357776523E-02 - 0.60067393353071 2.27649486761302E-01 -2.84597310910724E-01 6.84111058206358E-01 4.12447021089462E-01 -1.17801764056112E-01 -4.58990819142836E-01 9.40532158298286E-01 -1.20421605255287E-02 -7.39373762420291E-02 7.41147277765938E-02 3.83627052585211E-02 -7.11068588751290E-02 9.29406291756487E-01 6.57467191590898E-02 1.16203044198231E-01 -1.83353371196263E-02 2.01360199689649E-02 - 0.19974418357910 1.09521955544450E-01 2.05456175309615E-01 -5.83051206640539E-01 7.00120734479456E-01 -2.24218535731093E-01 -2.44406116198373E-01 6.31483118999088E-02 8.83350192105778E-01 -3.20955278636833E-01 1.98506812795401E-01 4.33392868749129E-04 1.11384324459963E-01 4.25875607043178E-02 9.40673203976099E-01 5.83995144618809E-02 1.14069152649405E-02 9.81032768167577E-01 - 0.08635517953170 8.48538824376737E-02 -7.25982691349630E-02 -5.40473614648996E-02 2.68230679004638E-01 9.54948763245854E-01 6.33612307420149E-03 -1.70336573554165E-02 2.93952308921996E-01 8.23086299229368E-01 3.04512067164893E-01 -1.80019693072429E-02 7.94677334905103E-02 1.41263073984863E-01 -2.51738994342060E-01 7.52573474007416E-01 2.14560467746887E-03 -1.80895518394851E-01 - 0.03214197278379 -9.61396545111148E-03 -9.43281704037587E-02 2.21727112735384E-01 4.75608342303889E-01 -1.28830205968175E-01 8.23454965905530E-01 -1.63788968660014E-01 -3.00906643153931E-02 -2.51390967301102E-03 5.78488712632243E-01 6.40917915704792E-03 -2.54050978176132E-01 -3.32852064327760E-01 2.07591199538565E-01 6.35537871577731E-01 2.10362353732572E-04 3.67551492031295E-02 - -############################################################################################################################# -# Aluminium -############################################################################################################################# -Al SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 3 - 1 0 0 5 1 - 5887.76564985927780 8.08329183631207E-03 - 885.61793120195614 6.46609272511959E-02 - 201.17662046469465 2.73825762630539E-01 - 56.17289934655495 7.31654464730571E-01 - 16.85699811380921 6.20850079197652E-01 - 1 0 0 5 3 - 29.25006508324461 1.15110742820419E-01 3.54642271544876E-03 -2.94292705038565E-02 - 3.02754908288506 -7.24058083829591E-01 -2.73522095997273E-01 3.58785941291633E-01 - 1.08659153844896 -6.75452003877098E-01 1.86792747247580E-01 -3.85985822122173E-01 - 0.22740617710523 -7.87081700691270E-02 9.32462804807733E-01 5.15666841482762E-02 - 0.09327756840295 7.68261356150844E-03 1.44203582178042E-01 8.47798554242522E-01 - 1 1 2 7 3 1 - 145.05298360697188 1.66692313111525E-02 -4.19791359422863E-04 -3.58736644292308E-03 -2.66042201096219E-03 - 33.68554703246697 1.07745121687986E-01 -1.36513924113383E-02 8.02263547626426E-03 -4.55689330885671E-03 - 10.28701172852607 3.97853545398269E-01 -9.93445941870373E-03 -9.68224337333587E-02 2.86006828619727E-02 - 3.27517801560679 7.61624363825554E-01 -1.13823439041484E-01 7.41949928158196E-02 -9.86853680211961E-03 - 1.05469266435421 4.89490843752306E-01 7.42326219376125E-02 -2.06707694420671E-01 2.97305507031039E-01 - 0.28043016647681 5.06060521158605E-02 9.88365732912790E-01 -4.17473082136354E-02 9.06700787042111E-01 - 0.07189925653065 8.71306587441356E-02 6.61943377133160E-02 9.69831108396320E-01 2.97590134355193E-01 - -Al TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 7 1 - 37792.56256756838411 9.09337569564655E-04 - 5668.10738441039757 7.10540188433798E-03 - 1289.98292557280092 3.61225778459696E-02 - 364.87799784542312 1.40425145154020E-01 - 118.65337587194450 4.01302216640450E-01 - 42.00868565208583 7.30449771585148E-01 - 15.35619563734271 5.33220673322170E-01 - 1 0 1 5 1 1 - 452.52843562175730 5.69256622031881E-03 2.54290880170900E-03 - 107.11902282211017 4.65465272145027E-02 3.05577895912985E-02 - 34.04765477369258 1.89715938771728E-01 1.14480401194384E-01 - 12.52525467714786 2.11066712575279E-01 4.35472104638879E-01 - 4.33379844606489 -9.57736770158024E-01 8.92366538443636E-01 - 1 0 3 5 3 4 3 1 - 4.14836636150771 -6.19409756382969E-02 -2.05181795445220E-02 1.65621376853519E-03 2.43415856386109E-02 -4.79669545553164E-03 6.69279722183677E-02 -3.02877630491054E-02 4.04151551655524E-02 -1.68119424747670E-02 1.15243663572651E-01 -1.11719755172364E-02 - 1.60919108934791 9.64446866225657E-01 -5.20412004737789E-02 6.11398828867050E-02 9.88161789834027E-01 7.89896112531859E-02 -1.27670780068058E-01 2.81427248277885E-02 9.92245400935861E-01 -3.63119126689742E-02 9.99466508625706E-02 4.68584000078085E-03 - 0.61344392849667 2.52688741782657E-01 1.02394027456608E-02 -2.31960941502284E-01 -1.05868758786936E-01 9.65598768746521E-01 -2.33172307772070E-01 -3.96423765965273E-02 2.96432079279401E-02 9.96860306073303E-01 7.29825972683568E-02 4.88882127585856E-01 - 0.20148950074229 4.63827325396634E-02 9.97322884055101E-01 -3.91020372678385E-02 1.01174344552147E-01 2.47033675042113E-01 9.58917067929705E-01 7.20297619368867E-02 -9.59835919405543E-02 -6.73757879231103E-02 9.58590506862336E-01 8.68954754083211E-01 - 0.06449375067861 1.61234702762517E-03 4.59666980851799E-02 9.70012538050633E-01 -3.87210826032430E-02 1.81937961175794E-02 -7.30037682102458E-02 9.95756412895163E-01 -6.10254853033220E-02 -1.13506372388098E-02 2.29144813681401E-01 -7.59284567856043E-02 - -Al QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 10 1 - 754550.79416288807988 -2.67042166961744E-06 - 112999.47955828688282 3.86837837999603E-04 - 25715.72291104311444 1.04540206605284E-03 - 7283.55397609118609 6.56817650510467E-03 - 2375.98012676984536 1.57347560495144E-02 - 857.65140423217849 6.20603517175404E-02 - 334.45662524365451 1.93120055094792E-01 - 138.45714468505830 4.53178339638849E-01 - 60.10395223748326 7.10270113784954E-01 - 27.17039384721344 4.98705272685482E-01 - 1 0 1 8 2 2 - 1489.68167066262981 -7.00686537050163E-02 1.84741142228699E-01 -1.08673902457718E-04 2.19379469350332E-02 - 353.03274185352365 -5.28797571957293E-02 5.65251198946960E-02 2.45847362269013E-03 4.93836503021066E-02 - 114.39389477704206 1.11234723241736E-02 -1.83622079333823E-01 1.58268270700936E-02 8.05358530439759E-02 - 43.23301167674850 4.63005830305161E-01 -3.49276643603390E-01 7.07234808057899E-02 9.45679531824619E-02 - 17.92351074830427 8.75444300900937E-01 1.56175998280279E-01 2.05076039001502E-01 1.59786765040928E-01 - 8.02337825619111 3.91985742435042E-02 8.76916385029519E-01 4.21907209582312E-01 2.99888816705967E-01 - 3.69707089789282 3.57474453543233E-02 -4.16567554449023E-02 6.16413707644985E-01 5.17136171974538E-01 - 1.73643612434094 -9.26220948896899E-02 -1.08884366907847E-01 6.28262612815946E-01 -7.73793206961941E-01 - 1 0 4 6 6 4 4 2 1 - 4.67590629169990 9.89740642779415E-01 2.68606323221821E-02 1.31868854484941E-02 1.04865975931078E-01 -1.34560357787975E-02 9.13243379781827E-02 4.78189045677197E-02 -3.95473096447058E-02 1.37748289746798E-01 -1.32343717183123E-01 -5.58715071225370E-02 -3.06683931049603E-02 5.93233109249973E-03 2.57298881595515E-01 -6.92880328367942E-03 2.92321959456281E-01 -3.49116330232779E-02 - 1.89785953080262 -3.26698892439790E-02 9.85349330544865E-01 -7.72380320034549E-02 -1.98909607044931E-02 -1.23492388282598E-01 8.00477436428927E-02 -1.76986164912009E-02 -7.44764174225917E-02 8.63160385347978E-02 -9.90174305062866E-04 9.95702341819130E-01 -7.67926033968730E-04 1.46947672223634E-02 7.00294640580354E-02 -5.40124616571890E-02 -2.34279339211666E-01 -8.01896955148593E-02 - 0.75606862416199 -1.73992354398809E-02 5.93080011657821E-02 9.86575076700473E-01 1.63720017835387E-02 -1.49774812948144E-01 -1.22028112020173E-02 9.89433841542204E-01 -4.61364079005417E-02 -1.15991966286311E-01 -5.62431201926041E-02 2.89401181787078E-03 6.83797859866841E-01 -6.86889488894136E-01 -6.08173011325093E-02 6.61721753486710E-01 -4.43870738133111E-01 6.05040249246333E-01 - 0.25958785809686 -9.75702276016009E-02 -2.95625049718128E-02 -6.82155269192392E-02 9.29724244341008E-01 -3.44628708436074E-01 -4.23867158307762E-02 4.23966583293138E-02 9.82090168860564E-01 -9.25715058109425E-02 1.17228993619069E-01 -2.69910860994745E-03 7.15838801502323E-01 6.88807592359298E-01 -5.98821885552824E-02 7.32261222068315E-01 5.16327506850154E-01 7.88499413195574E-01 - 0.10601570389323 -4.53491969154531E-02 1.14928962746317E-01 1.25785299933111E-01 3.50904788884835E-01 9.03859870812997E-01 1.69752776865410E-01 1.18682377801509E-01 9.45045356710992E-02 9.74633964568961E-01 6.39756868703966E-02 -4.53561259543112E-02 1.16629147048478E-01 -5.69270015293807E-02 9.33653431787999E-01 -1.50790992484073E-01 6.29279600715192E-01 6.13745781914741E-02 - 0.03662540137420 -8.64112608308618E-02 -1.03755269965461E-01 -7.39666855593017E-03 -2.86023242780366E-02 -1.62494485442808E-01 9.76980386956084E-01 5.03765929094601E-02 -1.31637754382303E-01 -4.04964855389993E-02 9.80553591626955E-01 -5.81582542248504E-02 -7.38362994600646E-02 2.24131922126017E-01 2.23382650133622E-01 -1.46473845428676E-02 7.27467256899755E-03 -2.79092089975760E-02 - -############################################################################################################################# -# Silicon -############################################################################################################################# -Si SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 3 - 1 0 0 5 1 - 6903.59526528482002 7.90438458506956E-03 - 1038.47970998727669 6.37222937737922E-02 - 235.94260524557674 2.70805597784413E-01 - 66.09157895351893 7.27060997767843E-01 - 19.82152975326310 6.27633351339771E-01 - 1 0 0 5 3 - 34.22023241364037 1.19410556428656E-01 -9.33471053935925E-03 -1.18021683536850E-02 - 3.60195913384409 -7.52601311305746E-01 -1.18831632043657E-01 2.13707014695224E-01 - 1.33432737150384 -6.36976589976605E-01 -3.60818441491701E-02 -3.03573771626314E-01 - 0.33338305200004 -1.04711471726092E-01 9.76318021562347E-01 -1.51298994209681E-01 - 0.14650847309932 -5.12710127167665E-02 1.76898636796237E-01 9.16046723821400E-01 - 1 1 2 7 3 1 - 179.80230838616103 1.57406930130952E-02 3.09661399246433E-05 4.89681105231883E-03 4.86056836780689E-03 - 41.95562622759873 1.01651885029655E-01 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9.65494694760117E-01 4.41557084653005E-02 6.96301223938666E-02 -8.83316466703022E-02 9.86158320743935E-01 -5.40975744979557E-02 -6.21667128950662E-02 -8.48834564051220E-02 1.87226709148086E-01 -1.23052862740926E-01 9.27348049091622E-02 9.24909894653849E-02 - -############################################################################################################################# -# Phosphorous -############################################################################################################################# -P SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 3 - 1 0 0 5 1 - 8002.48155347461579 7.94375601210656E-03 - 1203.61999906783853 6.25055505329215E-02 - 273.35463100896362 2.68040140710475E-01 - 76.53593782019827 7.26335850012515E-01 - 22.79878583203780 6.29778269589784E-01 - 1 0 0 5 3 - 39.91462164469178 1.16691655594697E-01 -2.65850757234754E-02 1.22896386198334E-03 - 4.19433326740894 -7.57266020298398E-01 1.05153259039863E-01 -3.05464261895798E-03 - 1.57462825325275 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TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 7 1 - 52427.01181952292973 7.72339572390042E-04 - 7863.31428997371677 6.69930503475801E-03 - 1789.60658227635668 3.44640759982576E-02 - 506.36648892965411 1.33567262583859E-01 - 164.62257893817289 3.88407254304863E-01 - 58.42150598929056 7.19832848054577E-01 - 21.51697780437941 5.58486358204094E-01 - 1 0 1 5 1 1 - 472.27751310857604 -1.08458889732994E-03 6.00189680857268E-03 - 111.67117212005350 2.36019136734883E-02 4.39309149236891E-02 - 35.44836328287644 2.70985443154717E-01 2.06339194802388E-01 - 12.88758441792702 5.17830715878247E-02 5.57273292363530E-01 - 5.35054554442723 -9.60899149980395E-01 8.03059565820170E-01 - 1 0 3 5 3 4 3 1 - 5.01952979417067 8.34794976381815E-02 -4.36029138401838E-03 -1.21092215099466E-02 8.72138593430289E-03 1.70547846815882E-03 8.76237313555788E-02 -7.29103916998465E-02 -7.71449081462982E-02 4.69253000363664E-02 8.27557016333079E-02 -3.94258804630375E-02 - 2.32518392665792 9.48198848739157E-01 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4.40368029066598E-01 - 28.04573459413822 -6.41973108934564E-02 6.71464562336668E-01 - 13.50787876961280 8.13327059646742E-02 5.39932619255273E-01 - 6.35756860263295 -8.62425542755876E-02 1.50453375261473E-01 - 1 0 2 7 5 1 1 - 305.26202481471393 1.71536534212908E-01 -1.14131497600023E-01 3.27361470974232E-01 -2.43723697866682E-01 2.67213140919958E-01 8.57964728781984E-04 1.95667573151738E-03 - 91.47097677840051 -1.59306287560965E-01 1.23235455938213E-01 -2.09567445889704E-01 4.14187943127576E-02 -1.64874033338908E-01 -1.16112808278832E-03 1.64464070748931E-02 - 34.97624982807204 9.65299621266202E-01 8.47504876993086E-02 -3.29115719404465E-02 9.89468776190224E-02 -1.96947421893419E-03 -2.69901517355444E-02 7.51462730821306E-02 - 14.88594225095360 -3.27087014522162E-02 9.67058053749118E-01 -8.03406855043428E-02 -1.73582263887209E-03 4.09464019608014E-02 3.01421271040056E-03 2.30550159566268E-01 - 6.73051601987874 -7.73617754975744E-02 1.57321558550395E-01 9.08640688703536E-01 1.46346519040499E-01 -4.58155546067553E-03 3.50357707865242E-01 4.71926054557115E-01 - 3.08047658379248 -3.10555832408811E-02 -6.71414005138834E-02 -3.25123930949706E-02 9.48736188385680E-01 -1.01638695226562E-02 7.15494973016296E-01 6.20311918295776E-01 - 1.36536933230968 -7.33090215992216E-02 1.20440326005434E-02 -1.21215505433735E-01 8.70177344983262E-02 9.48477152541854E-01 6.03801939411386E-01 5.77429018781194E-01 - 1 0 4 6 4 4 4 4 2 - 8.05673267331985 -1.71547886191770E-01 -1.34822440406010E-01 -1.69080630730547E-01 -4.12300275798291E-02 -2.13462199242967E-01 8.76271729143103E-02 1.18005847862495E-01 -7.55571816787864E-02 -4.08050506049631E-02 2.78040107232402E-03 6.62249529224805E-03 -2.62988778689776E-02 9.97280315483193E-01 -3.05297934008304E-02 -4.72958750162148E-02 -9.69060295897514E-03 7.35713653199621E-01 -3.27185298039764E-01 - 2.65899515707788 -1.23137470288547E-01 -1.66599405318235E-01 -6.31986040749394E-02 -3.97640735602918E-02 4.84403777094314E-02 2.99642036581437E-02 -2.53179216892388E-02 -4.39120975139521E-02 7.23095254305587E-01 -3.93280070115878E-01 2.80817185406660E-01 -4.92938431181498E-01 3.29343736941378E-02 9.97521178041495E-01 5.71213112995236E-02 2.13857966749920E-02 6.74449814780256E-01 4.07033446224541E-01 - 0.54851356029465 9.73318333428556E-01 1.21276459376043E-02 2.97341861566474E-02 -2.34571543354680E-02 9.74733515082564E-01 -1.53627751867628E-02 1.56576003047322E-03 2.55280821703123E-03 6.87231366056232E-01 4.29434550898173E-01 -2.97181977898343E-01 4.99809319352138E-01 4.32019388829430E-02 -5.74435674049208E-02 9.94690674666966E-01 -6.42607306036371E-02 -3.63041747101676E-02 8.48007664903368E-01 - 0.19159414250507 -5.49801789180406E-02 9.76364339369170E-01 -5.87482469934166E-02 -4.64582864844617E-03 3.25270351071152E-02 9.94856071736149E-01 1.61310383878556E-02 3.62139951124613E-02 -6.00366560508835E-03 8.06381093931792E-01 2.99237388568437E-01 -4.87983781146860E-01 6.63623789775688E-03 -2.57665488129604E-02 5.92214960728372E-02 9.90460558081457E-01 3.88208973787683E-02 -4.69802383962119E-03 - 0.06555031774978 -7.07795115176334E-02 2.45503586899665E-02 9.79146059621514E-01 -7.63251128295978E-02 2.36138635578792E-02 -2.71750038354261E-02 9.91297907293765E-01 5.74028177395442E-02 2.04403993866822E-02 -3.46796481480519E-02 8.22073576875573E-01 5.17131122272591E-01 -1.58596304111059E-02 3.64820548869224E-03 -4.56961642220998E-03 -8.85569401312785E-02 -3.04437182022203E-02 8.06436527279549E-02 - 0.01067596319694 5.22959285183559E-03 -5.51585088526277E-03 6.59938810133483E-02 9.95149013272816E-01 -1.91408283917789E-02 -2.66556917187201E-02 -4.99941966897115E-02 9.93856018864124E-01 -5.22244830186545E-02 9.72413269557037E-02 2.59678151631128E-01 3.09507365116368E-02 4.67474526114613E-02 6.51484431033902E-03 3.95303774469361E-02 8.04042887954925E-02 9.53900864296493E-03 -4.03866873243846E-02 - -############################################################################################################################# -# Gallium -############################################################################################################################# -Ga SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 4 - 1 0 0 6 1 - 87842.18153618251381 2.84678733253615E-03 - 13189.62299068344328 2.04217232577319E-02 - 3000.99204463754950 1.04379372171728E-01 - 847.49374733554578 3.51606046819344E-01 - 275.96202340313130 7.41294797195304E-01 - 93.74185120193511 5.61725028085229E-01 - 1 0 0 8 4 - 183.97335337443658 -1.35636534156458E-01 -3.22438760701017E-03 1.38535399211264E-02 2.84938070225601E-02 - 21.72394227865310 7.96800614705580E-01 -4.58708954708644E-02 -5.98039046225420E-02 -1.55302100018325E-01 - 15.99626171593838 -3.46310793214151E-03 -1.56089938080672E-01 2.11374670865125E-02 3.31066236041258E-02 - 9.02681603104357 5.50538794319634E-01 -5.56806392784734E-02 -2.92649877251795E-02 -9.64584105786373E-02 - 2.85508459000068 5.42860962459519E-03 7.55735819903837E-01 -2.04659095273065E-01 -2.28958839713204E-01 - 1.14841747837808 -4.42601373430826E-02 4.63460633239286E-01 -1.98434448346510E-01 -2.55906980058324E-01 - 0.22386480334326 1.55083662803222E-01 4.00741594283508E-01 8.09159318293051E-01 3.87792788355821E-01 - 0.07494460256768 1.32541245696648E-01 1.54579586218885E-01 -5.08849646214984E-01 8.34491047146263E-01 - 1 1 1 5 1 - 1167.13363740221621 1.35916372859626E-02 - 275.45740008539269 9.54920751187558E-02 - 87.40090335160005 3.91886688495206E-01 - 30.55841370582662 7.84616786201639E-01 - 11.21345359566030 4.70635584264804E-01 - 1 1 2 7 3 3 - 65.37129342526323 -2.71447699734365E-02 8.33813359758592E-02 -2.67050943419206E-01 4.43236379944066E-02 2.97338473463019E-03 -2.28337203879288E-02 - 18.41200525957233 -3.65303959289292E-02 5.94471102639562E-03 -1.08528553325116E-01 2.12250219451383E-01 9.91477845366871E-02 -4.38936227347470E-02 - 6.38229452138756 4.66308439846596E-01 2.28765353307796E-02 -2.32253106475347E-01 5.69892147300136E-01 9.64149944429226E-02 -3.93923511303133E-02 - 2.43647666902276 8.15452185379313E-01 -1.86252242500452E-01 1.90318123646750E-01 7.76144195783894E-01 -1.81960123094373E-02 1.22934557133509E-01 - 0.91530256404412 3.17652839695505E-01 1.08339164930649E-01 -3.37266480263029E-01 5.49248653942247E-02 6.75040451810541E-01 -5.52958192188464E-01 - 0.31436378959291 1.00881835167924E-01 9.52232497324823E-01 -6.99805254537985E-02 -1.43591266713299E-01 7.18952770323016E-01 4.48266324232596E-01 - 0.08484118759367 6.66512767382172E-02 1.98279791953611E-01 8.41484937728775E-01 4.66175346783874E-02 8.92257376073371E-02 6.88608632448028E-01 - -Ga TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 4 - 1 0 0 8 1 - 435548.41586578462739 4.08703486058168E-04 - 65289.78769720545824 3.07764882967774E-03 - 14858.70907513516249 1.61872290237386E-02 - 4206.15814240099826 6.52439537880583E-02 - 1369.63531634846117 2.12908782018553E-01 - 492.35775130119077 5.08464226962488E-01 - 191.25469873946162 7.32175509902581E-01 - 75.50689293733070 3.94366028313149E-01 - 1 0 1 6 1 1 - 2432.13630264048379 -2.03556827184992E-03 3.62015212846058E-03 - 576.19348608922064 -2.54342371013555E-02 3.32435103718438E-02 - 185.11265346520270 -1.20158879652835E-01 1.46258453928275E-01 - 69.13852966379127 -9.68819615539745E-02 4.62436877441857E-01 - 26.35686888746151 6.74530166506822E-01 7.76117862118390E-01 - 10.32991698118328 7.21480242060163E-01 4.01601078999843E-01 - 1 0 2 5 1 1 1 - 103.72667183507285 1.58294982690609E-02 -2.37842516408363E-03 3.07035026322758E-02 - 29.72118894242035 -7.66348876696251E-02 -1.39980555345018E-02 1.76690875527119E-01 - 11.47189369482406 -2.01537764163166E-01 2.62429914087547E-02 4.98581390701783E-01 - 4.81382668015051 1.42625673648502E-01 1.94481019554416E-01 8.43211262342364E-01 - 0.74460271137304 9.65876269409719E-01 9.80452362927433E-01 -9.08239689533682E-02 - 1 0 3 4 3 3 3 1 - 1.97833816513275 -3.21692809816503E-01 -3.14229748970292E-01 1.25523861435644E-02 -2.23022280164819E-01 -9.27435978070555E-02 8.35207924006948E-03 7.57646718195605E-01 -1.15860238502607E-01 -3.81044782873346E-01 4.65630039971554E-02 - 0.74101479372593 8.80816767729076E-01 2.33008398066240E-01 1.08055634600384E-01 8.61091973305263E-01 4.45885861292327E-01 -4.10320732885731E-02 5.99906387764433E-01 2.30996192524859E-01 9.04219132625950E-02 4.73147108090335E-01 - 0.25662704186030 -2.81029997008120E-01 8.68217298957244E-01 -3.51370198160367E-01 -4.56555024249110E-01 8.88523357028913E-01 -4.11996183377420E-02 -3.98801816330023E-02 9.64813171381782E-01 -2.11610742872907E-02 8.44343014447187E-01 - 0.07945383904720 -2.04200143440895E-01 3.05230196874523E-01 9.29895371145569E-01 1.84170000876048E-02 5.57733608407637E-02 9.98273110517775E-01 2.53955404431130E-01 -4.85047265878808E-02 9.19880948809108E-01 -2.47080097779550E-01 - -Ga QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 4 - 1 0 0 11 1 - 6623802.03925660531968 1.18369175757462E-05 - 987904.04993346321862 1.48641763085935E-04 - 224132.15907271666219 7.26454689599983E-04 - 63315.20121693071997 3.16310651105265E-03 - 20611.30757008810906 1.11198572557909E-02 - 7429.16047330503170 3.66256515052850E-02 - 2894.20317279433448 1.02322484971158E-01 - 1199.00631172372846 2.56734644472600E-01 - 521.83109010118903 4.99877877837747E-01 - 236.24940538875526 6.85996017052464E-01 - 110.00310617814935 4.49080570105368E-01 - 1 0 1 9 1 1 - 14711.72572545770709 4.82184369412655E-04 1.29855034103064E-04 - 3482.15517754628172 4.32071188117558E-03 1.70323428253440E-03 - 1130.20924040420027 3.31252962222923E-02 7.66028607191700E-03 - 431.55931696838587 1.59940909848719E-01 5.37693645986641E-02 - 182.44832306503986 5.40662429043482E-01 1.44678349302101E-01 - 82.75898849150339 8.22991407836889E-01 3.64980838685147E-01 - 39.21008142364619 -9.84608178645076E-03 7.01057523561660E-01 - 19.18886293815512 -4.73656875915098E-02 5.28244746894857E-01 - 9.54546042136035 3.64903523402994E-02 2.69035789905521E-01 - 1 0 2 8 5 2 1 - 363.45972755434275 7.94575210177397E-02 -1.88360070305644E-01 2.68757860412824E-01 -2.52063852622108E-01 1.87873444762089E-01 -6.46952693459133E-03 -1.16569277742265E-01 1.66522130976592E-03 - 109.05300712003785 -4.12484708992043E-02 9.43237288826156E-02 -1.20218576099387E-01 4.64728794718690E-02 -1.36895708995025E-01 -1.76634115589129E-02 -3.04315499101480E-01 1.41353298431813E-02 - 41.87926673184627 9.91718816441949E-01 -5.53863673370653E-02 -3.23514518729274E-02 -1.75037967385245E-03 -2.22598495487376E-02 -8.18442011154336E-02 -9.27328428417117E-01 6.77335912515023E-02 - 17.87544837353522 7.39117730132257E-02 9.73204185446416E-01 6.44785701386831E-02 -2.78026043872458E-02 6.29963592608603E-03 5.69460744505964E-03 2.40875416166296E-02 2.09347810279228E-01 - 8.14213332515540 -4.87515345649916E-03 -7.27477191477097E-03 9.46264996748695E-01 6.31534262412424E-02 -4.71260991313244E-02 2.85032595787485E-01 -6.23709440913032E-02 4.62355007471080E-01 - 3.77374554284720 2.60932651333117E-02 -3.03665171355770E-02 1.62300510731935E-02 9.59527106127802E-01 -3.42387032788015E-02 7.25980209255854E-01 5.05202075364682E-02 6.09250324773863E-01 - 1.71320929711442 -5.42228687737142E-03 3.24292257420752E-02 -3.95820315617165E-02 8.87525915594091E-02 9.59766827910215E-01 5.96157785718507E-01 -1.61325096312356E-01 5.91760907724286E-01 - 0.76931700159494 -4.77690080040576E-02 -5.83333478837478E-02 -1.04235349710849E-01 -3.11511137307145E-02 -1.44507526858832E-01 1.70939454011785E-01 -2.85874788152532E-02 1.27451917813621E-01 - 1 0 4 6 4 4 3 4 1 - 7.80861396679625 -1.36808770720902E-01 -5.50786105657828E-03 -2.63164218244889E-02 -1.10073981425113E-01 -1.46032827570059E-02 -2.24677057597845E-03 -1.38701332646736E-02 1.48960235445347E-02 -6.18290380778570E-02 -3.51484474931364E-02 1.20766885810092E-01 9.99513643432489E-01 1.22706217210133E-02 -1.94931602932181E-02 6.70559445918806E-03 -1.50854012899848E-02 - 2.22843040860385 -1.83225554244631E-01 -1.21844896236955E-01 -1.39531333460046E-01 -1.10453123008923E-01 7.55394289777998E-01 -7.61327679540387E-02 -3.14200809870120E-02 2.43919557486517E-02 6.31400994715852E-02 -1.02060875105539E-02 -1.59071441457840E-01 -1.17117577015353E-02 9.98467183885948E-01 3.88500960278747E-03 1.31571296947257E-02 -2.31819738867829E-03 - 0.74605209600825 9.69524605708490E-01 3.67312969173567E-02 -7.31297319539903E-02 1.45525778875032E-02 6.52310327366683E-01 1.07894846833307E-02 -1.32069342686269E-02 -3.95612503585673E-02 9.94479420437194E-01 -2.36567760515788E-02 2.18158812439651E-03 1.81786014818705E-02 -2.33578783551154E-02 7.07609179778051E-01 -4.27293171881994E-01 7.03749319527188E-01 - 0.29305784575644 -6.74029348713066E-02 9.76201204211411E-01 -1.84383782028071E-01 2.85265024522820E-02 5.04481144891592E-02 9.95962104389953E-01 5.61643057637242E-03 -4.33590622722981E-02 2.55020161438304E-02 9.96197292451536E-01 -7.99164187663407E-03 1.00045446907649E-02 1.78674121979461E-02 7.06046692747002E-01 4.22941645256082E-01 7.09735891613073E-01 - 0.11119634831903 2.26501823931517E-02 1.62542905143197E-01 9.58621489037517E-01 1.37172929076268E-01 3.23823605415351E-02 -5.32128943536092E-03 9.97747955219932E-01 5.64112963639693E-02 2.92942019042011E-02 -1.16362339309931E-02 9.36282826051138E-01 1.56901274445921E-03 -4.34032368012206E-02 -4.50841127551993E-04 7.70732940945462E-01 2.47147434858860E-02 - 0.04041171643306 -5.17456187485608E-02 -6.62216689472404E-02 -1.46758157899565E-01 9.77671660064924E-01 7.98864096896689E-03 4.59729396904939E-02 -5.57982827982989E-02 9.96270949997432E-01 -4.11421574954804E-02 7.45408071832184E-02 2.88820843741104E-01 2.00573442048666E-02 -1.28077586141272E-02 -1.97999115983409E-02 -2.10460373119995E-01 -1.29652421662857E-02 - -############################################################################################################################# -# Germanium -############################################################################################################################# -Ge 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-4.79491304750661E-02 - -############################################################################################################################# -# Bromium -############################################################################################################################# -Br SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 4 - 1 0 0 6 1 - 113286.50070637895260 2.73679070406414E-03 - 17009.60150593013896 2.04224830435350E-02 - 3870.15111125195654 1.02258486786087E-01 - 1093.06469645727907 3.50861576287240E-01 - 356.39209644773683 7.35115712366502E-01 - 122.33734910491883 5.70630947075535E-01 - 1 0 0 8 4 - 236.68890020910689 -1.42377940387386E-01 -1.53356321726189E-02 -1.32453049271746E-03 1.24807446279851E-02 - 28.29552011608497 8.20039242753422E-01 3.36232154065049E-02 -7.91673129395208E-04 -1.59723257717162E-02 - 11.59544741922181 5.50573510010224E-01 2.70199197152304E-03 -7.26523054268614E-04 4.79653197682448E-02 - 21.25301253282698 5.85118363999994E-02 -1.75461480304077E-01 -4.80148175588570E-02 -1.06216404025967E-01 - 3.82022978092594 -1.03751666966927E-02 8.35127863437438E-01 5.90062980551844E-02 5.42767037570422E-04 - 1.63946176354510 -2.25627503854966E-02 5.14357815804242E-01 -1.71512988697568E-02 -1.48543728161790E-01 - 0.42384803033618 6.35649499365479E-03 -6.42930391423643E-02 9.51412159558787E-01 -3.00656087068082E-01 - 0.15923499550744 -7.22569678405151E-03 4.12814739299527E-02 2.97876922087396E-01 9.34637310925979E-01 - 1 1 1 5 1 - 1560.24830420641410 1.25122692983022E-02 - 368.41679118049291 9.46399988480796E-02 - 117.27927480988920 3.74366734991600E-01 - 42.15612905782969 7.70798878482013E-01 - 15.63041779771482 5.06562286789732E-01 - 1 1 2 7 3 3 - 104.89886226826710 -1.02224396247013E-02 -1.77512940281584E-02 2.24631079508638E-02 5.47541844817148E-02 -2.06028605361001E-02 7.33326240014467E-02 - 29.94506237918729 -4.28496934700606E-02 -5.95434995860600E-02 6.73603505250562E-02 2.09945472349178E-01 4.34044132635983E-02 -1.00647203378275E-01 - 9.65337341802465 4.10185394057782E-01 6.03680833186423E-02 -4.14607187015686E-02 5.52788868927752E-01 1.79682244034756E-01 -1.30421441693132E-01 - 3.61786935754580 8.58220425478026E-01 -6.16671755666301E-02 2.80908055242612E-02 7.46316705796560E-01 -1.24875884208157E-02 6.67542196329500E-02 - 1.34807183343949 3.00088145767200E-01 2.48448771880308E-01 -8.93512836581095E-02 1.46513277788918E-01 4.92066394838714E-01 -3.83806078998553E-01 - 0.40983130827127 -5.14132446328857E-02 9.62667921958878E-01 1.62087522645095E-02 -1.77548551192702E-01 8.43885507902541E-01 3.62241977276298E-01 - 0.12283059264340 2.38502062452763E-02 1.53621930069012E-02 9.92070326069051E-01 1.93316037517043E-01 -1.04775202140300E-01 8.27345291906463E-01 - -Br TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 4 - 1 0 0 8 1 - 565073.22118037915789 3.99516677727690E-04 - 84701.72704296337906 2.99953385158423E-03 - 19276.44264374252089 1.59602629021429E-02 - 5456.51274815238412 6.39114559159112E-02 - 1776.82757982094381 2.10150243575377E-01 - 639.13306202204126 5.01560544209896E-01 - 248.98086519111993 7.31894670698252E-01 - 98.59931534744351 4.05284499598096E-01 - 1 0 1 6 1 1 - 3019.59229611025467 -5.79767120346481E-04 4.15767459643464E-03 - 715.51151128109268 -2.81318787228155E-02 3.55511334555379E-02 - 230.06307200774307 -1.22976594819926E-01 1.62912381927296E-01 - 86.18707961288328 -8.51131334041558E-02 4.82844251881620E-01 - 34.55960726804160 6.47800622468112E-01 7.52476891716471E-01 - 14.30487932077407 7.46455039803577E-01 4.15714255618387E-01 - 1 0 2 5 1 1 1 - 168.70206026494347 -1.42020355408387E-01 -8.94454382307488E-04 1.71629607708441E-02 - 49.90606764937369 1.86329136073248E-01 -4.41363801581103E-02 1.04253780373630E-01 - 18.22159604978471 -3.28304881266732E-01 5.74525561755956E-02 3.95479879421758E-01 - 6.96845316295950 8.31603702300171E-01 6.48884488978932E-01 7.16208119865607E-01 - 2.89997582210675 3.81789024144171E-01 7.57429405059862E-01 5.65224005210775E-01 - 1 0 3 4 3 3 3 1 - 3.03028994946560 9.20935806045223E-01 1.88997299046597E-01 -7.29264471646356E-02 8.06678176422275E-02 -1.16274334662205E-01 2.50605410807326E-02 2.56207736166861E-01 2.38110565915873E-02 -1.83722960063551E-01 2.45416768152676E-02 - 1.18942401700282 3.37419767907124E-01 2.19814021092516E-02 2.29661930700243E-02 9.96693998804077E-01 9.77499791869839E-03 -1.17323961167989E-02 9.60896806062087E-01 9.62710560132231E-02 8.41272429668651E-02 2.75910378251013E-01 - 0.38314620634303 -1.85281265774550E-01 9.81707172869998E-01 6.49885219309196E-03 -1.03764816916835E-03 9.90764592548058E-01 -6.64730588777015E-02 -1.00365692509923E-01 9.94330650564426E-01 3.40142928937670E-02 9.42936182919466E-01 - 0.11900475112660 6.07946866289956E-02 6.91850055993613E-03 9.97051679804004E-01 9.62804398912108E-03 6.90670012931776E-02 9.97404457883331E-01 -3.10105110395623E-02 -3.83598058678047E-02 9.78780623436742E-01 1.84776958016265E-01 - -Br QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 4 - 1 0 0 11 1 - 10629044.22998351603746 2.20000689636195E-05 - 1591918.27267376380041 1.18492787573332E-04 - 362334.00671384145971 7.57327864247573E-04 - 102643.10643995473220 2.76386415766309E-03 - 33489.80796310193546 1.35620684074616E-02 - 12091.22216237757311 3.74810903998498E-02 - 4716.22094337003364 1.01130661500367E-01 - 1956.16727850481857 2.88638501802529E-01 - 853.05991495928845 4.70247163374609E-01 - 387.91988342081129 7.07833367348074E-01 - 182.79664067557846 4.27437650583498E-01 - 1 0 1 10 1 1 - 26566.51441850133051 -5.60038260447953E-03 1.07971465820160E-04 - 6290.49774346626327 -4.07915265183505E-03 9.91733626709075E-04 - 2043.30633650289406 -3.46531095554105E-02 5.75435588641893E-03 - 781.68475186921307 1.28694682537123E-01 2.49119811560587E-02 - 331.48813169777151 4.16979916378664E-01 8.72169758445848E-02 - 151.11025238323259 8.94756029423936E-01 2.37850445879877E-01 - 72.41114009969232 4.38832632615111E-02 4.87059489611460E-01 - 35.87207687991965 -2.20233271508209E-02 6.63957273200956E-01 - 18.20019193969771 1.80604573681803E-02 4.88784252753588E-01 - 9.06701796977480 -7.06490354206803E-02 1.34868072990419E-01 - 1 0 2 7 5 2 1 - 601.45670906725604 6.73920779400082E-02 8.90427077225865E-02 -1.50674915204366E-01 2.98964943353229E-01 -1.20687784830774E-01 -7.94197992665322E-03 7.05728721573245E-03 1.32358914353546E-03 - 180.82297604246133 5.13874685713832E-03 -2.23659690586989E-02 -1.12501940666263E-02 -1.42153889157603E-01 2.17514973748696E-02 -6.24338096814081E-02 4.84324328690017E-02 9.98004644942062E-03 - 70.00446014529651 9.95753404889707E-01 5.40627408190503E-02 2.61769314068217E-02 -2.29849094680219E-02 7.48422507524163E-04 -9.62944869848382E-02 5.27414176346164E-02 5.53008235317076E-02 - 30.32418648921326 -6.04978133640447E-02 9.93531387605561E-01 2.48576785670736E-02 -2.71814112157890E-02 -2.58583585569641E-02 -8.22564401717023E-02 4.53813447487098E-03 1.73808514601469E-01 - 14.05488088907709 -1.48368574808585E-02 -1.52613666213987E-02 9.86115375448789E-01 3.87926266564493E-02 -7.62710620833444E-02 3.50111345602003E-01 -1.05483032925524E-01 4.38146738137852E-01 - 6.65263701291652 2.41092150431721E-03 -2.11027584440891E-03 5.10631790525137E-03 9.41717654299700E-01 1.41551103205366E-02 9.25962199644207E-01 4.47851047448273E-02 6.16863223849416E-01 - 3.26267689846069 4.59646146323654E-03 3.61441413219892E-02 5.84616024493207E-02 2.84269407709916E-02 9.89077587478138E-01 4.03047155229644E-03 9.90792544634219E-01 6.27804320528824E-01 - 1 0 4 6 4 4 3 4 1 - 12.69906724561855 -1.45654168571778E-01 -1.17111377208473E-01 -1.00466176078153E-01 -3.11340354050539E-02 3.83000658979533E-03 3.02244383846275E-02 -3.25022730970342E-02 2.05251370745009E-02 -7.00445725182696E-02 3.92603784867398E-03 2.82623281273084E-02 9.99694831618784E-01 9.10053564354076E-03 1.24241838655008E-02 2.46509416055088E-03 -1.99683014067602E-02 - 3.99303255990626 -1.35580286729473E-01 -2.41349388647599E-02 -1.24374325306476E-01 -3.79839389133551E-02 4.59992720335287E-03 1.30409727553107E-02 -2.85337692580770E-02 -2.69737796231443E-02 -4.16281368366972E-02 -1.01267127105609E-02 5.41771712238483E-02 -9.09476508519911E-03 9.98220499405527E-01 -8.30947372639269E-03 -4.28396724909694E-02 2.26306135505871E-02 - 1.53963147259810 9.77504175506415E-01 6.91104417288878E-03 1.50222897418574E-02 3.42371879918489E-02 9.98878110669175E-01 -3.48137807689655E-02 3.08230740918182E-02 -8.10776128898851E-03 9.96602082047491E-01 1.07039607670328E-02 2.81241601387998E-04 -1.31803012185120E-02 2.85310407783452E-02 6.62147647568638E-01 -2.13794383515146E-02 5.23121031957959E-03 - 0.62746120439955 -3.54356107873478E-02 9.76898632256042E-01 1.61149866572667E-01 -2.23705590096288E-03 3.45890650118173E-02 9.98686990925703E-01 8.42235129240294E-03 1.65696582710484E-02 -1.08190394871251E-02 9.99836308956711E-01 -6.58584555924403E-03 -5.16593273910839E-03 -1.48276419936755E-02 7.49173873190708E-01 1.09330990427352E-02 9.98376665787247E-01 - 0.24586599735428 -4.00888653246971E-02 -1.76705578493855E-01 9.73241626692267E-01 -4.13272627102598E-02 -3.04567303356005E-02 -6.83045615833249E-03 9.97333883891555E-01 4.93735309098094E-02 3.85501825195738E-03 7.09885775062171E-03 9.98060909508651E-01 -3.31209619767811E-03 4.32628112523843E-02 5.49949924947796E-03 9.98707590976866E-01 2.79038669534737E-02 - 0.08945319439396 -4.50070690075147E-02 -9.94325641808357E-03 3.23011154096397E-02 9.97347863145155E-01 9.09262910815320E-03 -1.67945243139950E-02 -4.93310490409036E-02 9.98034618156141E-01 -3.63776878017566E-03 6.66503194610183E-03 -9.85105980098500E-03 -1.77806552252190E-02 -2.38215181114172E-02 -6.73411890479615E-03 -1.28538110273454E-02 3.90789473812537E-02 - -############################################################################################################################# -# Krypton -############################################################################################################################# -Kr SVP-MOLOPT-PBE-ae 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3.47523806862986E-05 - 1755253.39149286481552 1.22482522174767E-04 - 399717.47499052924104 7.35735536929334E-04 - 113285.79028339980869 2.94459942219444E-03 - 36977.18777025015879 1.29067432773865E-02 - 13355.00482414292128 3.69998410038475E-02 - 5210.83314434133899 9.70381751262384E-02 - 2162.09938649063861 2.69024782686026E-01 - 943.28118742164088 5.31366614557439E-01 - 429.22763224055683 7.41148824077099E-01 - 202.36113390694430 2.91568859676809E-01 - 1 0 1 10 1 1 - 28609.38901308097047 -3.83251214275405E-03 1.09687158692582E-04 - 6773.09716142713114 4.42041052022922E-03 9.68613122349290E-04 - 2199.80557527722794 8.29129540172497E-03 5.60873005671103E-03 - 841.57097743476345 3.58495008893952E-02 2.43333783192682E-02 - 356.88601820091924 4.43043699165254E-01 8.50823178035219E-02 - 162.74333259114982 8.89344991249315E-01 2.34103886703805E-01 - 77.99257011454732 -9.16470371819074E-03 4.80928881358536E-01 - 38.70592271919226 -9.24913122130788E-02 6.65650175900410E-01 - 19.54416948476376 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-5.36466603052967E-01 -3.43520228567597E-02 1.78090293237567E-03 9.96241912735352E-01 -3.93697093260477E-02 -1.14589732230156E-02 3.66675671208291E-02 9.87083872930471E-01 4.94892255154820E-03 9.94264741527182E-01 - 0.26000496027783 -3.69031249235774E-02 -7.54565370917936E-03 -3.31588853896737E-02 6.86548818960920E-02 9.94409160615768E-01 6.03397058832432E-02 -2.08539112050300E-02 5.52631526178441E-02 8.74597190536149E-01 4.69092835072612E-01 4.86178632145657E-02 -8.91947031456830E-03 3.77021942438850E-02 9.93964607946351E-01 1.22548291339291E-02 1.02590591577649E-02 7.74781505870266E-03 9.89336079013171E-01 -4.40668569232883E-02 - 0.09347191016681 -2.98051972429124E-02 2.40006651704880E-02 -8.29316791625388E-02 -5.12451534674343E-02 -6.03328410563777E-02 9.92664138390955E-01 6.57324353290239E-02 -5.73876452564948E-04 -1.42842774776223E-02 -6.89863728917657E-02 9.94820883377941E-01 1.40335771762435E-02 -4.67623555108506E-02 -7.14792601917276E-02 1.89794449810169E-02 -2.45558233803915E-02 8.18998347205584E-02 5.67305693710206E-02 5.59573993088768E-03 - -############################################################################################################################# -# Rubidium -############################################################################################################################# -Rb SVP-MOLOPT-PBE-GTH-q9 SVP-MOLOPT-GGA-GTH-q9 - 1 - 1 0 2 7 5 3 2 - 4.10101112511549 2.95968876810120E-01 1.65807931022018E-01 4.39179346228600E-01 -2.13768795662845E-01 -5.41005686617618E-03 2.25260197163364E-01 -1.06278884976416E-01 -8.73220545919308E-02 -5.02761347157431E-02 9.77281707346282E-02 - 3.46788435276537 -4.19565982941647E-01 -3.75188850537982E-02 -5.01647246584562E-01 2.99358747278314E-01 -1.00555708782208E-01 -3.44126720623918E-01 1.75367126881985E-01 1.80044165392971E-01 6.07503715234263E-02 -1.29352834376330E-01 - 1.30054866749500 -1.77550785916639E-01 6.00377563705545E-01 3.21347617269589E-01 -1.28286283974546E-01 -3.13970456909510E-01 1.30746724015958E-01 -9.11470676766377E-02 -2.60903686754275E-02 -5.37822983946082E-02 7.05591569636425E-02 - 0.58884332186761 7.05363263863806E-01 -3.56363070314186E-01 -3.44660208177100E-02 2.04826577881422E-01 -1.06724699282953E-01 2.86567747160518E-01 -1.19339859178984E-01 -5.24992297569207E-01 3.72051261092586E-01 9.36621501271288E-02 - 0.24750543171529 -3.84258825729021E-01 -5.93613878942075E-01 3.09761838799887E-01 -4.79690767951630E-01 2.35940014411186E-01 5.55998881306013E-01 2.26362048185773E-02 -3.86087271112983E-01 4.49134944737409E-01 4.99865856532215E-01 - 0.05819512635840 -1.15916672458709E-01 8.98204593884092E-02 4.14632304336597E-01 6.36395146544018E-01 6.23437968754004E-01 5.39570822203028E-01 6.80033479067098E-01 4.44173184518442E-01 1.89865718441685E-01 6.94145291021122E-01 - 0.02521109714743 2.14973659375288E-01 3.51008624099689E-01 -4.27956772990374E-01 -4.13731711817450E-01 6.59961423253315E-01 3.62418868143757E-01 -6.87345218257703E-01 5.80782350527677E-01 -7.84025405527760E-01 4.77768036093178E-01 - -Rb TZVPP-MOLOPT-PBE-GTH-q9 TZVPP-MOLOPT-GGA-GTH-q9 - 2 - 1 0 1 5 2 1 - 6.99759513738450 5.07381082846698E-01 6.76108492563538E-02 1.43248437576511E-01 - 6.65351914288335 -7.74502313025432E-01 2.91311903638580E-01 -1.32833848421182E-01 - 3.09614073259676 5.93239969911954E-02 5.89738412844870E-01 -1.40110265492288E-01 - 0.69581404248200 3.20786775050491E-01 4.25774298026225E-02 6.21257720515672E-01 - 0.26198549964164 -1.90491764182241E-01 -7.48973907921977E-01 7.45817009761013E-01 - 1 0 3 5 4 3 3 1 - 0.59184032356338 9.37194690272216E-01 8.26565461399673E-02 5.63574716853677E-02 -6.20611149458343E-02 -4.74674905341605E-01 2.94854089077881E-01 3.43766245315220E-01 1.70662176889791E-01 1.00297956657582E-01 -4.83113652898136E-01 2.48489240719743E-01 - 0.29968512237322 -2.43592107283614E-01 -3.34033294287275E-01 -3.67825642122315E-01 -6.35445158247764E-02 -4.48846128173961E-02 2.92643510875844E-02 -6.02321996868562E-01 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1.79924353591981E-02 -1.65415117846839E-02 - 6.82004678508133 -7.91394939725312E-01 6.39046135209607E-02 2.42589219753459E-02 -1.61995302945568E-03 - 2.98610695512876 1.18086427839837E-01 9.80758261307419E-01 -3.40858996449260E-01 3.25240231164308E-02 - 0.99348237870640 -7.46318597628676E-02 -9.17197865406712E-02 3.74817600790249E-01 3.98507430631842E-02 - 0.54673613204659 4.70061350253942E-02 -1.13860624307051E-01 8.61634892313376E-01 9.98537861243976E-01 - 1 0 3 6 5 4 3 3 - 1.24698311642813 -5.35533530567789E-02 -2.33094612128089E-01 -7.36413975968537E-02 -2.48728189697971E-01 -1.91262617326466E-01 6.54653830636481E-02 3.58026984074180E-01 -3.26466572031624E-02 1.04306722400703E-01 -8.64736718796048E-02 6.93786878016721E-02 4.72520525468501E-02 9.96073936001056E-01 1.53856105032884E-02 4.93036231503121E-02 - 0.57317322893648 9.78042650774888E-01 -2.02381701567708E-01 -1.85827034527114E-02 2.85846808065924E-02 -3.59454693152978E-02 8.16024034579172E-02 -9.78015872124492E-02 -1.32094065973679E-01 1.72088166020047E-02 -7.22736127436108E-02 5.61560954093817E-03 -2.74276929466710E-02 -6.70114863673971E-03 9.77434405185686E-01 4.61849306255476E-02 - 0.24643876247401 1.87921531673000E-01 9.11574960657118E-01 -8.51754351869161E-02 1.15169370103849E-01 1.53413565120253E-01 9.80841283964765E-01 -1.28503813733755E-01 -9.28671953325797E-02 -3.60722726897516E-02 5.23497066628567E-01 -5.07038283790578E-02 9.24094356363315E-03 5.85485438711918E-04 1.06842800058858E-01 -1.37890941380827E-01 - 0.08494486649599 1.46756566633938E-02 -2.34393774652911E-02 9.49505228526528E-01 1.76864299777351E-01 2.00992125402193E-01 1.29752209998313E-01 9.14548291862136E-01 5.63487498105425E-02 3.29403686574368E-02 8.44499337781412E-01 3.78199600749447E-02 6.62186888363965E-03 -4.11650033289127E-02 -5.02407533222546E-02 9.81894945308566E-01 - 0.02911460477223 -7.06400809779497E-02 -1.86647919014012E-01 -2.11711947609605E-01 9.38123610561758E-01 7.48648009428315E-03 9.81864955487003E-02 -6.56821660762321E-02 9.84726247866977E-01 2.07755421996331E-04 1.27242233927966E-03 9.95087374766988E-01 -3.39090677569625E-02 -2.58032330494539E-02 1.44862766456728E-01 6.50485552036809E-02 - 0.00852560772644 -6.68682557024435E-03 -1.95838682803389E-01 -2.01481128578398E-01 -1.12677995338387E-01 9.47700865583826E-01 2.30105004941474E-02 -7.08912757745008E-02 2.69621354391207E-04 9.93195672758684E-01 -8.30058022535374E-03 3.09022911024884E-02 9.97865670382606E-01 -7.36960073425981E-02 9.72652467454039E-02 8.98509602390367E-02 - -############################################################################################################################# -# Strontium -############################################################################################################################# -Sr SVP-MOLOPT-PBE-GTH-q10 SVP-MOLOPT-GGA-GTH-q10 - 1 - 1 0 2 6 4 3 2 - 5.26164140338972 3.17453592694971E-01 2.02609333693303E-02 1.68799601186156E-01 -3.82130755433552E-02 -3.44352210771934E-02 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-5.85288525093168E-01 3.95451936999571E-01 5.47878711754447E-01 -5.10931335690767E-01 5.36267037396539E-01 5.12691060623195E-02 7.24358848738288E-01 - -Sr TZVPP-MOLOPT-PBE-GTH-q10 TZVPP-MOLOPT-GGA-GTH-q10 - 2 - 1 0 1 5 2 1 - 9.97294002507167 -5.13770060867246E-01 -1.35900249822957E-01 3.09488418972552E-02 - 8.40966124710822 8.14199626642571E-01 1.79645653004826E-01 -3.10053422225172E-02 - 3.15334466233320 -2.67963385000844E-01 8.21918738367074E-01 -2.59337041963196E-01 - 0.92190431465187 3.61700821237703E-02 7.80197651014094E-02 3.02535144011024E-01 - 0.41162913962871 -2.57720577655148E-03 -5.17321046574684E-01 9.16131880922661E-01 - 1 0 3 5 4 3 3 1 - 3.20294244479704 1.99167004502326E-01 3.88996795178136E-01 -3.68770563425539E-02 -3.24294331710292E-02 2.71804549039582E-01 4.76934843890075E-01 -6.66052812800711E-01 7.77111017557440E-02 -7.92405687139738E-02 1.35598401288800E-01 4.77014222371823E-02 - 0.64918654888036 8.05198732709092E-01 3.89540671521543E-01 -1.98980888034495E-01 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5 2 1 1 - 11.05639229749182 -2.38552956960770E-01 1.48742090673371E-01 -7.97958280411719E-02 3.03076559219048E-02 - 9.79844091279250 7.85258410964070E-01 3.34586997047402E-01 5.95769488541202E-02 -3.65998443323634E-02 - 3.11472190048825 -4.07126735372710E-01 4.18330965741725E-01 5.19800313385059E-01 -8.06120635426285E-03 - 0.94151275745208 -2.13825249845877E-01 -6.17006689456393E-01 -7.63101953590989E-01 8.88251603568522E-01 - 0.77142557659504 3.39099245956939E-01 -5.56982297866436E-01 -3.70899252658816E-01 -4.56821631599719E-01 - 1 0 3 6 5 4 3 3 - 1.38662198662766 -3.06856632444582E-01 -4.70336150814021E-02 -2.77200975850677E-01 4.81665386550263E-02 1.34558324546542E-01 -3.61702048694706E-02 7.70150931788628E-02 6.63206000412755E-04 -4.05372032462106E-02 5.74296117286644E-03 -1.43054598612937E-01 -1.61762072602959E-02 3.60026346101204E-01 5.55444980308363E-01 -3.47075351880459E-01 - 0.41109024167873 9.24379864944427E-01 -5.25598926592351E-02 -2.09951306058019E-01 -7.85332077739109E-02 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-5.28563082395922E-01 7.77996815752110E-01 3.54758501635165E-02 3.83840504925534E-01 -2.16573870698371E-01 1.26688699652130E-01 -1.40700748942536E-02 -3.03085240635394E-02 1.28012768180778E-01 1.34007897443130E-01 -1.03817145943066E-01 8.78291802957101E-02 -2.30598850611912E-03 6.94350916236451E-02 - -############################################################################################################################# -# Zirconium -############################################################################################################################# -Zr SVP-MOLOPT-PBE-GTH-q12 SVP-MOLOPT-GGA-GTH-q12 - 1 - 1 0 3 7 5 3 2 1 - 5.63551283545286 6.39113131604391E-01 -1.19258206007603E-01 8.52451303073866E-02 -1.97289797878861E-01 3.30604229647266E-02 -4.12513864480377E-02 1.64575518656708E-01 -2.49220047025015E-02 1.05984028049803E-03 2.23461376259569E-02 -2.61366857670824E-02 - 3.88148794426413 -7.42062812168620E-01 -1.06554234738405E-01 -4.38033788201012E-02 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-1.68537489073387E-01 3.90747669545437E-01 8.19140500142999E-01 3.88091247935357E-01 4.58048259545534E-01 6.01170557456214E-01 7.53383262647918E-01 2.86140063860347E-01 -1.90569511438263E-02 - 0.03710650915939 -5.53266025295552E-02 -7.09113566365432E-01 -1.18240639170454E-01 5.18452757555310E-01 -1.87254218286101E-01 3.56567813051257E-01 8.52399692080940E-03 4.64552866699863E-01 3.26227121201559E-01 2.33007768793689E-01 1.20735108605866E-01 - -Zr TZVPP-MOLOPT-PBE-GTH-q12 TZVPP-MOLOPT-GGA-GTH-q12 - 1 - 1 0 4 7 6 4 3 2 1 - 10.97252477341376 -3.04368161311590E-01 -3.65786107573673E-01 -6.23400086531297E-02 -3.73921375894526E-01 -1.27093090644082E-01 -1.77606252074487E-01 1.13181581812844E-01 -2.45138230592174E-01 1.84971484263469E-01 1.21371422761066E-01 1.11432518707733E-01 -6.86116681768352E-02 2.61246863474539E-02 4.01845265112572E-03 6.42497538206737E-03 2.92623558630998E-02 - 9.24852730150017 8.37290256405463E-01 -8.68038648477648E-03 2.13040613537347E-02 2.96097624571945E-01 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8.48500531830105E-01 -3.62017175408203E-01 1.56120715381141E-02 -9.45535484817830E-02 - -Zr QZVPP-MOLOPT-PBE-GTH-q12 QZVPP-MOLOPT-GGA-GTH-q12 - 2 - 1 0 2 6 2 1 1 - 13.91434091358119 4.79166775937501E-01 -6.42160513970816E-03 1.18714366240499E-01 5.58452293115927E-02 - 11.60440366428981 -7.94763295295437E-01 9.04882754904364E-02 -2.33089534143066E-01 1.63707316782372E-02 - 8.70068809775951 -2.70104238957085E-01 -1.68280445265280E-01 2.39836915182720E-01 -8.35823737881307E-02 - 4.32869267674704 9.90216574535176E-02 6.64593015939075E-01 -6.07101478428071E-01 -2.51199317591339E-01 - 2.06762898683615 -4.17471742891375E-02 7.21855264197252E-01 -6.24256697181765E-02 8.46746725955591E-01 - 1.42839668723681 2.32907900639380E-01 -2.63330105235932E-02 7.08226837310907E-01 4.57762144813798E-01 - 1 0 4 6 5 4 3 3 2 - 1.03361614717793 9.51076760087362E-01 -9.32870978371114E-02 1.40225462040097E-01 -5.11052978162360E-02 2.40245896437394E-01 -5.24125500791180E-02 2.24549679519690E-01 -1.14372536516271E-01 -3.56953368469117E-02 1.93648945692470E-01 -1.61929669062308E-01 6.96450861150041E-02 -3.05687367654787E-01 1.39447601135822E-01 2.23929749961534E-01 3.78808596071306E-01 -9.72241435228881E-03 - 0.90878376153172 -4.67588836519245E-02 -4.15381685697220E-01 -2.84620740425616E-01 1.47515740209787E-01 -6.85725017462655E-02 4.03191501390705E-01 -1.82429292611917E-01 7.67701110785526E-02 -3.77970980071837E-02 3.86938724786439E-01 1.94158241520845E-01 9.77866074669068E-02 7.71404893497899E-01 2.05754498921819E-01 1.08904761117191E-01 -3.64220535491771E-01 2.91221693517438E-01 - 0.46304463139219 2.46609204883482E-02 8.24317034503675E-01 2.66488832929711E-01 -8.54323546087535E-03 -1.01974419444306E-01 8.49283318402734E-01 -2.22944945511107E-01 2.92381252021928E-02 -1.38850727020320E-01 7.56482443262521E-01 6.60497283026093E-03 1.91830074748016E-01 -7.30911968846767E-02 9.61791451588585E-01 -7.44539810135390E-02 8.32636182616573E-01 8.97918267638471E-02 - 0.25840255703685 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-6.00827796277649E-01 -7.01845389456421E-02 -2.09268963966436E-02 -3.19514214901515E-03 - 12.29884366817719 7.52981126441782E-01 1.96532477966832E-01 1.42248658342842E-01 3.49108581710109E-02 - 9.26035791801409 -1.12547144634998E-02 -3.40738644377657E-01 -9.58508824428125E-02 -4.49585256345026E-02 - 4.22579807132797 -1.48009730004696E-01 8.63964038116508E-01 -6.45864973118912E-01 -1.25985534949920E-02 - 1.52497696770927 -1.91771477060339E-01 2.94996232510065E-01 6.42373235762712E-01 5.38748055116584E-01 - 0.69264676468690 1.14958837220052E-01 -8.30039485275595E-02 3.74639900458628E-01 8.40441290977017E-01 - 1 0 4 6 5 4 3 3 2 - 0.94750899548160 5.81662348842315E-02 -2.72377159003489E-01 -5.61970515906799E-01 -4.85019733212312E-01 -9.79793489264688E-02 4.63594198833453E-01 9.76556996478696E-03 1.90534446034902E-01 -2.41999840633024E-01 2.69398052948353E-02 -1.03587849521687E-01 1.48656617652047E-01 8.12113389360756E-01 -1.67379828943765E-01 -1.88206222706506E-01 4.52780324164323E-01 4.55037586581342E-01 - 0.42091446135899 9.25334234472599E-01 -1.06045341326055E-01 -1.95910602934553E-01 4.56828686672451E-02 -7.02097288906037E-02 6.48400938063939E-01 -6.19290013352041E-01 9.47134737225170E-02 -1.25209062227834E-01 4.69538277734984E-01 4.20531769446439E-01 -1.65212947544884E-01 5.06544306618665E-01 2.84556556415076E-01 -8.56789103660409E-02 7.37805254527557E-01 -1.05576823010622E-02 - 0.31288970845133 2.77284122302210E-01 7.33864920041636E-01 2.34865057396740E-01 3.83804602531564E-02 -2.50036587072014E-01 5.60577378451413E-01 7.67911587041585E-01 -1.96825830957100E-02 6.31178964510389E-02 6.71587117121641E-01 -7.32906488830003E-01 3.85017327221867E-02 1.43560574623076E-03 8.40261588865060E-01 -3.03534864215359E-01 -3.27925941701019E-01 8.61085117959819E-01 - 0.16681061160604 2.13475761492885E-01 -5.59139960008035E-01 6.92171965670938E-01 1.68277889959301E-02 6.71292138954045E-02 1.25536775772495E-01 -1.35769962168559E-01 -3.00985412006663E-01 4.50951688840465E-01 5.45280133235904E-01 5.16870260134992E-01 3.75024690074154E-01 1.93775824381043E-01 2.95552042161707E-01 9.26280291186508E-01 3.43505752919272E-01 2.20174403851680E-01 - 0.05789867766336 -2.56116699044723E-02 -1.57350827773199E-01 -3.29264987820302E-01 8.71112996967458E-01 8.95866611629316E-03 -9.82642963967626E-02 2.76880879837103E-02 9.27308634134698E-01 2.64078823985727E-01 -1.74307644383767E-01 -8.97414004279396E-02 8.99127485813316E-01 2.13719066298265E-01 -3.12425969159593E-01 8.25130157528706E-02 -1.55950608864728E-01 -5.23068326214716E-02 - 0.01941986722383 1.31373135652739E-01 1.96495725372879E-01 -5.59385149804504E-02 -4.55504797738380E-02 9.58314018065913E-01 1.58095828776755E-01 -8.65805673896927E-02 -6.20085277255300E-02 8.05406635229348E-01 -8.07577588858237E-03 -7.89190634860825E-03 7.05369824864416E-03 2.56464008271722E-02 3.32046843805576E-03 -1.73364543550661E-02 2.79493561063907E-02 1.22056102038853E-02 - -############################################################################################################################# -# Molybdan -############################################################################################################################# -Mo SVP-MOLOPT-PBE-GTH-q14 SVP-MOLOPT-GGA-GTH-q14 - 1 - 1 0 3 7 5 3 2 1 - 5.85203765445540 -4.82094702292575E-01 -1.17568176063310E-01 9.89323356873726E-03 1.56890219099515E-01 5.10857798113030E-02 -5.71513658817449E-02 1.01499994239054E-01 2.88111606551004E-02 -6.65671130073372E-02 1.20737986726182E-01 1.98683184043245E-02 - 4.80512831948375 7.52728395196461E-01 1.48927701813732E-01 -1.29074742312540E-02 -2.57295416320238E-01 -7.01179842583364E-02 1.19082143915947E-02 -2.73590252273798E-01 3.59481225944614E-02 5.69345640608267E-02 -1.49334689561731E-01 -1.56374081129170E-02 - 1.44619810345978 -2.95049668682322E-01 -2.81642113021624E-01 -3.98243912315803E-02 -2.72508515379551E-01 -1.40321305782507E-01 8.55531387017908E-02 4.00114129189499E-01 -1.29295208060064E-01 5.11892295931413E-01 -4.06919894704590E-03 1.81880802072834E-01 - 0.60762365852298 -2.01152518118402E-01 6.73881668144115E-01 5.64468841680357E-01 1.29064424597233E-02 -4.16404436129980E-01 -4.29486963297878E-01 5.79396154074241E-01 -5.74008934411771E-01 6.69139122530525E-01 -3.66102194877507E-01 5.68891626204833E-01 - 0.34148471158020 2.25947060037652E-01 -6.20817969323253E-01 6.64723867512006E-01 2.69010529244362E-01 -2.17168875746357E-01 7.66217361939764E-01 4.21700706458615E-01 4.15446951030150E-02 4.32021939012492E-01 -4.01387555263061E-03 7.96639508513562E-01 - 0.15251854286418 9.61922686201348E-02 2.09942454236284E-01 1.85278575203784E-01 5.53738707077826E-01 6.70225559739108E-01 -4.57230898026272E-01 2.97108198432878E-01 6.72467648583185E-01 3.08893336687475E-01 8.32602825002096E-01 -1.84416126374227E-02 - 0.05195274744565 -1.14730083541869E-01 -3.26909161120531E-02 4.50930698892780E-01 -6.75102836699428E-01 5.50478307091975E-01 9.30826770964989E-02 3.91088401634991E-01 4.44674534698814E-01 2.20983643780144E-02 3.68551947738970E-01 8.75660508488232E-02 - -Mo TZVPP-MOLOPT-PBE-GTH-q14 TZVPP-MOLOPT-GGA-GTH-q14 - 1 - 1 0 4 7 6 4 3 2 1 - 13.81799806780407 -3.89876320006817E-01 -1.19938092364420E-01 2.93856984823154E-02 -6.39684173494993E-02 -2.99768655771367E-01 7.66010316353351E-02 -7.57973215831680E-03 2.65161075180547E-01 2.89766747751023E-01 1.24748106980446E-01 5.42650206314691E-02 -9.93532602812464E-02 -1.01164909493428E-01 9.15683088132028E-02 -7.00595494390612E-02 -5.50046450120680E-02 - 12.39644977867194 4.92643448625377E-01 -1.54085167569420E-01 3.01641346257975E-01 -2.23810062012624E-01 5.83577716918354E-01 -2.94567187271987E-01 -1.14526941200554E-01 -1.07205829726605E-01 -3.37797073550074E-01 -5.96698498457864E-02 -6.86381470886618E-02 1.04406747760321E-01 1.20105986967109E-01 -1.14801908830163E-01 8.20049783457008E-02 4.17252371053782E-02 - 4.06975302560443 3.19203549907662E-02 9.44581156392836E-01 1.10668487613752E-01 1.43232044449631E-01 1.46461717376652E-01 1.21804230307131E-01 1.36981954552525E-01 -4.57994904622331E-01 6.69780521774324E-02 -1.77458337601539E-01 7.79883051243826E-04 2.11846836932999E-02 -3.89993491745531E-02 8.09726232783794E-02 -3.72917463751077E-02 6.57564525018449E-02 - 1.70306413259051 -3.18984206962796E-01 -1.38337880822493E-01 8.54388670737922E-01 3.07622488595397E-01 9.16030398602926E-02 1.51227197442247E-01 6.27689924490297E-01 -5.34937795174204E-01 -1.11691062847429E-01 -1.93495040453356E-01 3.10937686742013E-01 -2.40404878266846E-01 -5.70661213006063E-02 2.04996512040266E-02 5.55851914739557E-02 -2.66322239741445E-01 - 0.66059346054996 5.10839087131522E-01 -5.36249644818277E-02 5.72768111325611E-02 6.72784075426544E-01 -4.42986174216335E-01 -2.53253597304560E-01 6.96473159809445E-01 5.76844454495064E-01 -3.06074279164495E-01 1.01566791738324E-01 9.02222070486282E-01 -1.02185976589995E-01 -1.83608271215603E-01 9.23473625628118E-01 3.39100972945039E-01 8.51275018167943E-01 - 0.21764978973221 -4.45984866837380E-01 -5.77103916682763E-02 -3.34437701565579E-01 5.20862413163383E-01 4.91860143193242E-01 -4.12741002571309E-01 2.97135736335005E-01 -1.88312515000673E-02 8.14556456499355E-01 1.49001490875947E-01 1.64572445580192E-01 -2.25510887331386E-01 9.52303896353910E-01 -3.08376310229653E-01 9.30501359701612E-01 4.29712887649897E-01 - 0.06431919927845 2.06567131656259E-01 -2.10465100978804E-01 -2.25371370840158E-01 3.26701726476809E-01 3.18701268833250E-01 7.96971767766496E-01 2.65126776786045E-02 -2.98621158327910E-01 -1.66684524820030E-01 9.37778422172614E-01 -2.33607587054133E-01 -9.27193469702671E-01 -1.73112718411700E-01 1.53490974289617E-01 -5.53552611880317E-02 -1.03245943357720E-01 - -Mo QZVPP-MOLOPT-PBE-GTH-q14 QZVPP-MOLOPT-GGA-GTH-q14 - 2 - 1 0 2 6 2 1 1 - 17.39822449927179 -3.00104761901773E-02 -1.19372028639481E-02 2.24450325363302E-03 -9.20656094757500E-02 - 13.45506655583884 -9.41898909175215E-01 -2.44372216524044E-02 1.74745260429201E-02 2.25110396845753E-01 - 8.90129529647846 2.72541696441812E-01 -2.35235501876206E-01 5.51656296493908E-02 -2.27864875745730E-01 - 4.84763027780339 1.70171445615740E-01 5.98057391023136E-01 -4.72224331244535E-01 8.67397482823975E-02 - 1.45077789574870 9.17216183013788E-02 -7.15024092119073E-01 8.17166940160488E-01 6.41739073294986E-01 - 0.91109736749797 -1.66031246223194E-02 -2.73847564850670E-01 3.25405484495119E-01 6.85254703785088E-01 - 1 0 4 6 5 4 3 3 2 - 1.83218764560041 -4.93316386975715E-01 6.66412803580269E-02 -3.85827569512617E-01 -5.16206417728793E-01 -4.66338818061192E-01 1.63770268067791E-01 1.79230242854744E-01 2.33684727128145E-02 -1.35528988815887E-01 -8.74759385479359E-02 -7.52458285602375E-04 1.16902324159094E-01 9.37664607346523E-01 8.05213753144592E-02 9.62718870081447E-02 3.50255137467183E-01 -5.41749600543671E-02 - 0.54678541871123 5.06560575759016E-01 -4.17869089778738E-01 -3.50479697963042E-02 -3.90015630768362E-01 2.91198658686860E-01 2.59288372327258E-02 -4.42024462429360E-01 -7.18044462077534E-01 -3.74865002924858E-01 2.53389890381130E-01 -9.20177529556531E-02 6.81129276844071E-01 -7.10805827419937E-02 9.04025714444818E-01 -2.06968782332668E-01 8.63102115404291E-01 -1.84132992596130E-02 - 0.28791481884035 2.49469146318682E-01 7.38720082698546E-01 3.39948440858127E-01 8.85889027718199E-02 -1.76590282959654E-01 9.35426785363596E-01 -2.50551707247244E-01 1.94334149774580E-01 6.78429243866650E-02 6.72836663546328E-01 1.71052020576329E-01 3.81493762645437E-01 7.05761415230934E-03 3.73716288834790E-01 -1.29572093900358E-02 1.21748583715806E-01 7.59490986636250E-01 - 0.16914304432947 -3.33603436740823E-01 -3.85783032519744E-01 9.13829779729306E-02 6.61945143448156E-01 -1.19061474055168E-01 -1.35180613635921E-01 1.27800841203150E-01 4.53162304349120E-01 -1.58883804119496E-01 -3.80850818037573E-01 -7.30146900964246E-01 4.07914146606671E-01 1.03939196916254E-01 1.60033654573965E-01 7.30791832820214E-01 1.04401849814142E-01 -6.45863586881648E-01 - 0.14388011973367 -1.91533663015460E-01 -2.75249564330057E-01 8.43355296651618E-01 -3.39302736714485E-01 -2.28695937133214E-01 2.60187951050603E-01 7.90515070068361E-01 -4.67633850832869E-01 1.61604327095948E-01 -5.61675662914193E-01 6.54879144139812E-01 4.48470536458151E-01 2.77320051713794E-01 -1.04358048662873E-01 -6.42994247337844E-01 2.93892435210336E-01 4.58620843835736E-02 - 0.04608888830304 -5.38353112175959E-01 2.25046955397243E-01 1.21428081273370E-01 -1.42383384849181E-01 7.74641758264467E-01 -1.07294714437367E-01 -2.61663153000835E-01 -1.48535553543464E-01 8.86084329302656E-01 -1.22087885990606E-01 1.70933550624339E-02 9.66410410839600E-02 -1.67251479010170E-01 9.41160361120289E-03 1.51476932289250E-02 -1.42410848277795E-01 2.56195567515353E-02 - -############################################################################################################################# -# Technetium -############################################################################################################################# -Tc SVP-MOLOPT-PBE-GTH-q15 SVP-MOLOPT-GGA-GTH-q15 - 1 - 1 0 3 7 5 3 2 1 - 6.89943975243346 -3.43284373237368E-01 -1.77678348386712E-01 2.90796065346780E-02 1.12907411563229E-01 -8.27518340934753E-02 9.24300231089296E-03 3.73474136528653E-02 6.46176795876045E-03 -2.49108255645097E-02 5.75399978335780E-02 -2.78306295428599E-02 - 4.62580817128235 7.36191528549963E-01 2.84081807145179E-01 -1.69962849874843E-01 -2.36517425352750E-01 2.25438414665232E-01 -1.64118660481297E-01 -3.01050022685307E-02 5.22967947680064E-02 -4.33467468590012E-03 -8.81146633114566E-02 5.76053000663089E-02 - 1.69432963641863 -3.24129348663547E-01 1.34951062256386E-02 -1.60137310369491E-01 8.25038297517556E-02 -8.92888174866711E-03 3.13685645428487E-01 -3.50190177341671E-03 -1.01942829557114E-01 4.58284653228377E-01 2.65381914062148E-02 5.50492823804825E-02 - 0.68039622890481 -1.79226146119272E-01 8.71645206350910E-01 3.76629266084707E-01 7.40198094490575E-02 -2.38980516911141E-01 7.17343691115502E-01 3.78255951111941E-01 -4.77236446742578E-01 7.37780296521580E-01 -3.33621404296371E-01 6.04673745017330E-01 - 0.30236922209782 1.18212577593132E-01 -3.03175372190929E-01 6.31318624296891E-01 -5.56138216473611E-01 -3.81339402924934E-01 3.82323400194598E-01 -7.53866958068936E-01 4.26566368273590E-02 4.58352553642164E-01 1.56155013899191E-01 7.64427488075700E-01 - 0.15740470058317 3.27090478507345E-01 -1.83160388193699E-01 5.34303114473074E-01 7.28902603678886E-01 1.45964171979221E-01 1.13731583515012E-01 5.24696853988334E-01 5.43028926197571E-01 1.80168533311619E-01 7.64429942535634E-01 -2.03366952043906E-01 - 0.05720695158981 -2.86415138624162E-01 4.81395223362615E-02 3.44572808536286E-01 -2.80065864274296E-01 8.47592451022465E-01 4.48210800219958E-01 -1.04818188358979E-01 6.79982588645871E-01 4.96820714039270E-02 5.17860900570931E-01 3.92278262242045E-02 - -Tc TZVPP-MOLOPT-PBE-GTH-q15 TZVPP-MOLOPT-GGA-GTH-q15 - 1 - 1 0 4 7 6 4 3 2 1 - 14.25768030248140 -4.44166117845088E-01 -3.25385292199004E-01 3.19271600829399E-01 -1.87985633827943E-01 -2.55513408071171E-01 -1.96415401274712E-01 7.52039888323131E-02 -2.44972589624591E-01 -5.10738998388902E-02 3.05530789384252E-01 1.23337806279211E-01 5.59466617341508E-02 -1.52583649113641E-01 1.91589875182700E-04 1.90065823785116E-01 -4.20683987346096E-02 - 12.72957466057316 8.42076747721506E-01 -1.64873673212858E-01 4.52807878769035E-01 -1.05278480870414E-01 -1.44220720762320E-02 -4.01388532727703E-02 -6.32373497014611E-02 2.94530644522928E-01 1.02216706223826E-01 -4.06302240572412E-01 -1.43846572445402E-01 -5.71837135902239E-02 1.78662505369754E-01 7.44508537830458E-02 -1.86830768253694E-01 3.30093959898487E-02 - 4.18070191209785 8.57368024766203E-02 8.42548291578799E-01 -8.17495436425600E-02 9.52082692203074E-03 -8.45831249623150E-02 1.15552742092264E-01 -1.22221898234891E-01 -1.92931957539554E-01 -1.16545189788096E-01 5.76099382365109E-02 6.19921426617335E-04 1.44538982304548E-02 -5.98965853675183E-02 -3.34874285742800E-01 -3.46596204372422E-02 4.71004052116905E-02 - 1.78279136787405 -2.84491112545455E-01 2.38583023723905E-01 7.10112350868031E-01 -2.05628119426160E-01 4.39096800896407E-01 2.73029191686726E-01 5.48950916152754E-01 -6.62451426221918E-01 -3.17955716838076E-01 -2.21454211303303E-01 3.82151442926794E-01 -1.06826914563867E-01 -2.88692408429418E-02 5.52299330484075E-01 1.40074564650188E-01 -2.76255512843774E-01 - 0.69592061847438 -1.86398592652914E-02 -6.81590008574745E-02 3.09647926578921E-02 6.79648192364258E-01 6.10516168282055E-01 -2.87614885485265E-01 7.84184177732258E-01 5.04115204565509E-01 5.39304137282967E-02 3.03652518574342E-01 8.51167975270784E-01 1.82090344326678E-01 -2.29762769477953E-01 3.72100642698035E-01 7.63650601238270E-01 8.93199494007652E-01 - 0.23437535573234 6.78664266189393E-02 -8.07092091663469E-02 -3.93515918625141E-01 -6.53898295769646E-01 5.93315325908767E-01 -1.21955025455687E-01 8.62420725538773E-02 -3.46962881635470E-01 9.05879747583858E-01 1.58950667117993E-01 2.95943468177309E-01 -1.86982054472801E-01 9.11221631041558E-01 -6.36423785031810E-01 5.69779531685396E-01 3.15564283871453E-01 - 0.06382460967891 1.95939295057353E-02 -2.98281703777030E-01 -1.62094214861902E-01 1.47307931563293E-01 9.89521543727293E-02 8.79952917090053E-01 -2.27327027054311E-01 -5.15763193638259E-02 -2.20766790944066E-01 7.56133841818163E-01 7.73717068504635E-02 -9.55960201524973E-01 -2.39292946148473E-01 1.83813964401191E-01 1.83335270099733E-02 -1.45667153832912E-01 - -Tc QZVPP-MOLOPT-PBE-GTH-q15 QZVPP-MOLOPT-GGA-GTH-q15 - 2 - 1 0 2 6 2 1 1 - 18.57461246233540 -4.61931266182360E-01 -5.74375582295244E-02 -4.20432687087244E-02 -2.79689155538753E-02 - 13.37188528913954 7.64322163142737E-01 2.61727331715000E-01 1.84200283257500E-01 1.18126952998956E-01 - 10.15127712989213 1.45145304438490E-01 -4.35931298551336E-01 -1.42234320766150E-01 -1.29274258440612E-01 - 4.90273642442961 -1.70876744034015E-01 8.25069548896859E-01 -3.65412324095161E-01 2.25903019599394E-02 - 1.54774051891042 3.29712989614667E-01 -1.72712510385747E-01 7.34588158834506E-01 3.00277262660086E-01 - 0.82283984621925 -2.08457332994353E-01 -1.66115206771413E-01 5.20505607558495E-01 9.36949930694953E-01 - 1 0 4 6 5 4 3 4 2 - 1.84091018618944 -3.59714713569316E-01 -5.39283687068663E-01 1.09612036972765E-02 6.88893416378029E-03 -4.22744401399648E-01 -4.69401541781413E-02 1.91667954402429E-02 4.45036928835966E-04 1.70642478829146E-01 1.46067399204862E-01 1.34929212428587E-02 1.54448197951352E-01 9.61590733989032E-01 -7.13527451440964E-03 1.32904365967079E-01 -6.33871620423738E-02 2.83222727188911E-01 -5.92463185802028E-02 - 0.70773398444832 8.47736394499112E-01 -6.35424220558911E-04 3.12407717953713E-01 -2.79703764367952E-02 -3.54589293358648E-01 1.67928746737418E-01 4.53451405207335E-02 4.97081261291033E-02 9.29405695541266E-02 -4.71241803751647E-01 -5.24974948584306E-02 -1.31605553501069E-01 4.79758702168001E-02 9.27374142258270E-01 -5.97934001103657E-02 -1.20559009933512E-01 5.11477263402677E-01 -6.57473284846608E-02 - 0.40390209376543 -1.52137473015010E-01 6.79803539736410E-01 1.93385944734974E-01 1.49434653278409E-01 2.23110380153086E-01 7.86807598059839E-01 4.65088869380538E-01 -1.96991304271636E-03 3.56645966274178E-01 8.58968993215089E-01 -6.48098435956265E-02 -1.66214960921222E-01 -2.59216798753867E-01 1.03414058959853E-01 2.52370430332287E-01 -1.73508393428019E-01 2.19208982085348E-01 9.28761663099608E-01 - 0.27629033527208 -2.11880343407555E-01 4.09694504102353E-03 6.29358881614001E-01 -7.40928359216950E-01 4.65952245034938E-02 -3.30110384636842E-01 6.37640977513548E-01 -6.88714459918813E-01 -7.17817461840003E-02 6.34488598626630E-03 7.27631725818547E-01 5.15846148022869E-01 -4.44288842580627E-02 -5.05042594187159E-02 9.03887593861616E-01 1.80147964437441E-01 4.40866558858686E-01 -3.57268995721177E-01 - 0.23435256565528 -1.53215360355216E-01 -1.68385016154449E-01 6.84141054638951E-01 6.53310355042570E-01 3.08537119133176E-02 -3.55511689953572E-01 5.94660922163078E-01 7.20416186157758E-01 7.76152618765936E-03 -2.05462040190634E-02 -6.76352009459642E-01 6.41645547950210E-01 1.50746188949081E-02 2.28011119449730E-01 -3.92729646407410E-02 9.21877437345395E-01 5.58788888419855E-01 -1.58409950953974E-02 - 0.05860669499368 2.45833872801768E-01 -4.67621160594270E-01 2.72316295233894E-02 -3.24072758784608E-02 8.01655971039481E-01 -3.39365487110153E-01 -1.45124660929025E-01 -6.47914732207739E-02 9.10952243158976E-01 -1.35297235388262E-01 -7.72118460163954E-02 -5.03380632890119E-01 6.03908729522020E-02 -2.73298499310988E-01 -3.10668950195240E-01 2.62737762121523E-01 -3.21737429369810E-01 -4.09495208646393E-02 - -############################################################################################################################# -# Ruthenium -############################################################################################################################# -Ru SVP-MOLOPT-PBE-GTH-q16 SVP-MOLOPT-GGA-GTH-q16 - 1 - 1 0 3 7 5 3 2 1 - 6.89419602798062 -6.99015950167619E-03 4.19628361057900E-01 1.27790177203901E-01 2.01369663234083E-01 -2.37234442493695E-03 5.33295156066425E-02 -6.00024971497388E-02 1.64216881985810E-02 -7.06625688609902E-02 2.02398238482623E-02 1.24883323118023E-01 - 5.60427884918484 -4.38970999588876E-02 -7.91321259185381E-01 9.16701337225985E-02 -3.73976416936528E-01 -6.67913888222008E-02 -2.09728295062064E-01 2.78212098555012E-02 5.63460488836584E-02 5.65882035698521E-02 -1.81896226230567E-02 -1.55690129281474E-01 - 1.66293983873858 6.09789860428122E-01 -2.11295875677280E-01 3.36478937973787E-01 5.29053852357119E-01 -3.36189449842650E-01 3.97990523804049E-01 6.39742873595817E-02 -1.69173432179584E-01 5.33315456583728E-01 -1.17607610968202E-01 2.17644812065498E-01 - 0.67947580675170 1.88805414715799E-01 3.47405781247440E-01 5.51630289478474E-01 -6.61905208506451E-01 -2.97712940325129E-01 6.09426487868617E-01 -4.98947788669899E-01 -4.76971867284562E-01 6.43960603217828E-01 -3.10227202501131E-01 4.26368529952315E-01 - 0.39758714988861 -6.62645527661587E-01 2.35640150297031E-02 3.31043111320581E-01 1.95450377131356E-01 -4.90855677238775E-02 4.27330489586984E-01 7.68009875980644E-01 -3.57236868326380E-02 4.34596533583070E-01 -5.08000189386768E-02 8.32657060520214E-01 - 0.16703996724936 -1.88167157961994E-01 -1.73289278857864E-01 6.59557235095581E-01 2.19869208441208E-01 3.09914558078859E-01 1.88543046021329E-01 -3.84417136727479E-01 6.28611948124508E-01 3.18061634450430E-01 8.30559913980268E-01 1.89066830588929E-01 - 0.06005001241647 3.40627434469084E-01 4.24445810834830E-02 1.14660007429206E-01 -1.22605447762649E-01 8.33918770067327E-01 4.53004499236122E-01 7.04866706737225E-02 5.86518947238503E-01 5.15421336308820E-02 4.43595093745430E-01 4.40602409830806E-02 - -Ru TZVPP-MOLOPT-PBE-GTH-q16 TZVPP-MOLOPT-GGA-GTH-q16 - 1 - 1 0 4 7 6 4 3 2 1 - 15.87271414114642 -3.62602319458183E-01 -2.15682713112754E-01 3.68182084025705E-01 1.67310569742079E-02 3.12664504327337E-01 -9.01364841559464E-03 -9.05853555499397E-02 2.08991747833103E-01 3.62165338710889E-02 2.79412598919746E-01 7.55831467303268E-02 -6.23658691872666E-02 -1.50830426608892E-01 -2.57556310764114E-01 -6.79946975599517E-02 -1.43883039370289E-01 - 13.58579312519948 5.55728882335955E-01 6.65136888550172E-02 -9.42223436287002E-02 6.75470449374900E-04 -3.84561841752570E-01 -5.50012157013124E-01 -5.00432131496771E-02 -2.07507982692484E-01 -1.70531464269533E-01 -7.27112752157586E-02 -9.49248199926033E-02 7.39524209844696E-02 1.86979701485422E-01 3.24615547295762E-01 8.86577452609178E-02 1.72136254666557E-01 - 4.81585781492207 -9.43410739410310E-02 7.83268966684993E-01 -2.71540329919622E-01 -3.51622940330484E-01 2.63757261008724E-02 2.92691421305368E-01 2.70840963160471E-01 -1.46079888359263E-01 3.52085000858178E-01 -6.39554787128198E-01 -2.04776894266651E-05 -2.78669304774161E-02 -8.21943075509735E-02 -2.27866961186633E-01 -6.85369484517614E-02 -8.38033442087669E-02 - 1.88694849802870 -7.90020095637947E-02 5.69691479027096E-01 5.72776380766205E-01 3.29348429559804E-01 1.44278090175586E-01 -4.02741122227178E-01 5.12541520098713E-01 3.35045213317478E-02 1.04346295365304E-01 -3.50501855502900E-01 3.82583898263875E-01 1.50614964609361E-02 1.53097660718711E-02 4.03258616744709E-01 1.51278046970282E-01 -4.77837438714661E-02 - 0.72790088397847 -4.45861046883926E-01 8.00733843200305E-02 -3.51356241298033E-01 6.87374796394769E-01 -4.22548730726300E-01 3.53823118812276E-02 6.85268178350600E-01 3.95152687229664E-01 -4.82731517985955E-01 1.87589579499442E-01 8.33719615311469E-01 1.00171421590837E-01 -3.68852417593067E-01 4.56768905310338E-01 6.56923402695430E-01 8.90162060688756E-01 - 0.25636914578586 4.51781451756988E-01 5.75745101225034E-02 -3.00171469338304E-01 5.01861627720638E-01 6.46013103333699E-01 1.51677033296617E-01 1.67645952237235E-01 3.78469899212630E-01 7.65984117530975E-01 3.54953015049716E-01 3.73281937188115E-01 -3.03835955603837E-02 8.93165789016427E-01 -5.71668964367261E-01 7.26376595336588E-01 3.16336897382134E-01 - 0.07396434691890 3.76357354430108E-01 3.56604811949126E-02 4.90105142314704E-01 2.07993584407970E-01 -3.70082277138889E-01 6.52134089906151E-01 3.94383939157360E-01 -7.69035687656297E-01 1.22449983323620E-01 4.72840671201388E-01 6.69195432110720E-02 -9.89282895191497E-01 -3.87459401338574E-02 2.79831005396158E-01 -2.76197257235187E-02 -2.18867464911952E-01 - -Ru QZVPP-MOLOPT-PBE-GTH-q16 QZVPP-MOLOPT-GGA-GTH-q16 - 2 - 1 0 2 6 2 1 1 - 18.43915085324254 4.30352139651714E-01 -3.88622221976791E-02 -4.45846635949283E-03 3.19823799624417E-02 - 13.67280432857247 -8.54212172098960E-01 1.97488614158542E-01 3.23348838290023E-02 -6.93104926382296E-02 - 11.40396823305853 -2.02062671573476E-01 -2.54976249351651E-01 4.98465012291899E-02 3.92787676105396E-02 - 6.06888874437177 1.77096439798002E-01 8.81321859645848E-01 -4.12956253631345E-01 -7.82284939740615E-02 - 1.58562502112436 -6.16853179147950E-02 3.42975746215375E-01 5.77219291170440E-01 4.03891554151133E-01 - 0.95926578391045 9.55041897320839E-02 -1.07006751447047E-02 7.01950800389994E-01 9.07404141831584E-01 - 1 0 4 6 5 4 3 4 2 - 2.38972379736576 -1.14789920877865E-01 -2.56221394702818E-01 -7.10508205494911E-02 -2.92588902926949E-01 -3.25492243096149E-01 9.66474443289431E-02 1.72075989570991E-02 3.29472562025296E-02 -1.31161505389367E-02 2.92603142995755E-01 7.63940882298471E-02 -4.50932720301483E-02 9.93871461872861E-01 -3.12349372442122E-02 -9.26518328696095E-02 -5.14259953429009E-02 6.86828317568179E-01 1.64337219830066E-01 - 1.30401895536901 9.04637095686089E-01 -3.81948478219095E-01 1.04469579839098E-01 -1.51836403638147E-01 3.54170200482778E-02 7.85033527228327E-02 -7.92739437272897E-04 -8.93031801862918E-02 8.40627843601174E-02 -2.46932507200023E-02 6.71832745398974E-03 -1.06783935736909E-01 5.11081756239971E-02 7.28667209170053E-01 2.04722531986508E-01 1.28690096207529E-01 6.09523613498099E-01 1.83152224948143E-01 - 0.49320215150643 3.82069634530680E-01 7.27760870449351E-01 -4.78738553116191E-01 8.89053910701437E-02 6.85414646870261E-02 8.66047078016672E-01 -4.18373808049878E-01 -2.31516980123555E-01 -9.82215415488774E-02 8.98539822032465E-01 -9.78561642635698E-02 -2.13559753852444E-01 6.03731282675552E-02 1.93734771483821E-01 6.65478228312210E-01 -1.13847522612597E-01 -5.66107468143849E-02 7.97590839409577E-01 - 0.35886358176259 1.14942983659040E-01 2.97494245376335E-01 7.92369805493954E-01 4.24118529117833E-01 -5.53906937940000E-02 4.64077647803208E-01 8.02263916684147E-01 3.52353778329003E-01 -1.07870683339290E-01 1.68768322283315E-01 8.04398379186715E-01 -1.21478213017538E-01 3.39449201220728E-02 9.06750137842973E-02 -1.73815285011651E-01 9.33445022612170E-01 3.80766984278964E-01 -5.17036719189123E-01 - 0.18543034533709 4.09383506157246E-02 -3.54686296749016E-01 -3.53883949560376E-01 8.25900718378858E-01 -2.48610154628915E-01 3.65901675487138E-02 -4.24453672773276E-01 8.99823467608989E-01 -3.89959582066936E-02 2.29906223044046E-01 9.05733764940954E-02 9.62332090184834E-01 -4.98105508930499E-03 5.95454405842659E-01 -1.51026600820138E-01 -1.45236598234852E-01 6.30807853069930E-02 1.37347755231452E-01 - 0.07372191419049 -8.71203506622037E-02 -2.11009187458501E-01 -4.19943702503674E-02 1.46440255712410E-01 9.07318777525353E-01 1.33236820072161E-01 2.96363711687191E-02 5.91933296007266E-02 9.84864038624562E-01 1.58304182822336E-01 -5.73831586362773E-01 1.07708580525392E-02 -6.91772255181015E-02 2.60283322038834E-01 -6.73514857257366E-01 -2.74626451802802E-01 -6.76784184800431E-02 -1.30789979386894E-01 - -############################################################################################################################# -# Rhodium -############################################################################################################################# -Rh SVP-MOLOPT-PBE-GTH-q17 SVP-MOLOPT-GGA-GTH-q17 - 1 - 1 0 3 7 5 3 2 1 - 6.77354404446428 4.27651298004027E-01 -1.28401380742781E-01 2.43332140499226E-01 -2.31536907005920E-01 6.40718063105935E-02 -1.21925126434103E-01 1.90128542152080E-01 -1.92266127589490E-02 -1.08840878932216E-01 -2.88742406923557E-02 8.90255385207754E-03 - 5.60073099164407 -6.56036777830495E-01 8.96681364677024E-02 -3.63793729453125E-01 3.33852358245211E-01 -6.94118779926543E-02 -2.80531551454785E-02 -2.34555872407324E-01 3.64444728557321E-02 1.34108812404579E-01 3.61216980874193E-02 -2.29569755555459E-03 - 1.71890601932780 1.09398608057614E-01 2.71125893753551E-01 -1.86186589609053E-01 -1.33014339663949E-01 -5.42946823680522E-02 3.82082502414669E-01 1.80491601112455E-01 -1.39546574858062E-02 4.77331309693825E-01 -1.12305356878394E-01 8.36163719060696E-02 - 0.67842383783570 4.18699166241179E-01 7.04376218658683E-01 -2.08859928303326E-01 2.53357319714303E-01 -3.70966848689366E-01 7.31779769816471E-01 5.11072307490167E-01 -5.38189677808634E-02 7.61575107525053E-01 -2.98299471592461E-01 6.49628172574327E-01 - 0.30719211207532 -4.28395970649599E-01 5.61767960586972E-01 4.29873126428766E-01 -5.49924489811817E-01 4.82736370908854E-02 5.47335898149386E-01 -7.60324549472707E-01 1.81554363804894E-01 3.67144696637877E-01 3.47767335267511E-01 7.42170775681927E-01 - 0.10965617768026 4.07952728947629E-02 2.51963724506106E-01 4.56211519111678E-01 6.08354883326149E-01 5.81783442108646E-01 -4.67187812514469E-02 1.87198949067079E-01 8.46972097809870E-01 1.65897001042841E-01 8.72523650641143E-01 -6.94883751404663E-02 - 0.04128782967143 1.19439123547855E-01 1.63550123941118E-01 -5.80720088350407E-01 -2.83792017184474E-01 7.13939886769115E-01 -3.31569591744195E-02 4.38827022892795E-02 4.94860791047835E-01 3.10204264155628E-03 1.18434761825169E-01 1.23535094198677E-01 - -Rh TZVPP-MOLOPT-PBE-GTH-q17 TZVPP-MOLOPT-GGA-GTH-q17 - 1 - 1 0 4 7 6 4 3 2 1 - 16.94311060019446 2.34399514748973E-01 -2.44541433968350E-01 1.07256535397831E-01 -1.86456297949368E-01 -2.11336625391619E-01 -1.91597559129400E-01 1.29946776857764E-01 -2.46792748013485E-01 2.05989260396980E-01 1.33951258025546E-01 7.71758884652049E-02 7.78710915044073E-03 -1.65382249815990E-02 -4.03919537441640E-02 5.25486141901750E-02 -2.17430845717272E-01 - 13.91507658983832 9.51733043577887E-01 5.39223288505801E-02 9.21998744636886E-02 2.00743126431416E-02 2.12690798460854E-01 2.43116092962902E-02 1.18188731774698E-01 -2.69556082193563E-01 -3.83650108356679E-02 -1.45107051504916E-01 -1.06598753693177E-01 -1.32343979452371E-02 3.35864033188682E-02 9.88291066816215E-02 -5.26801139337915E-02 2.93369895397129E-01 - 4.25529086158834 -3.51633274485534E-02 9.29151473720048E-01 1.20927013924127E-02 7.09878147983447E-03 1.96545212437473E-01 -6.53290309649740E-02 -4.32223036188100E-01 5.06158438658840E-01 -2.48805180394928E-01 -6.25420912191121E-02 9.22085033176395E-02 3.78001128423111E-03 -6.99349852250739E-02 -4.37680286011220E-01 -2.77545389438502E-02 -3.33981863744536E-01 - 1.93698948832434 -1.41504394430299E-01 -1.67393915412988E-02 8.96157066288509E-01 -3.59742293983316E-01 1.81856776003569E-01 -2.65799157692667E-02 5.08309141904611E-01 -2.08527656983719E-01 2.27648218211614E-01 1.83307337109731E-01 1.39532467497625E-01 3.44282519229768E-01 1.03877842466497E-01 8.55715317854875E-01 1.47168699406917E-01 2.79173593160527E-01 - 0.70929872201438 -8.66762185426012E-02 -1.82997665414173E-01 2.40761562499970E-01 7.98327559455239E-01 4.58496978155420E-01 2.44324689136181E-02 5.42255734804991E-01 7.09048360912325E-01 5.37720512190531E-02 3.30080903408764E-01 4.93235842954253E-01 7.81185871570569E-01 -9.24749557107932E-02 5.84893606891473E-02 6.50224237072265E-01 8.18424985471219E-01 - 0.23209987554931 -1.02206709829837E-01 -2.00405956752171E-01 -3.44647455256196E-01 -4.29491060158989E-01 7.90906993831466E-01 -1.12735223270689E-01 -3.94176083208839E-01 1.36736228829573E-01 8.78047399113045E-01 1.42439642407245E-01 -1.04284360958947E-01 1.27582050990958E-01 9.72034828285360E-01 -2.31123147166689E-01 7.40623979703945E-01 7.36968739121555E-02 - 0.06274612431649 6.49227325309656E-03 -6.20549191702109E-03 -1.87069119370298E-03 -1.16519085156871E-01 5.14217428573191E-02 9.71812106673327E-01 -2.73009625485151E-01 -2.12852848091699E-01 -2.61744441998146E-01 8.91204497598813E-01 8.36989871901210E-01 -5.04669123716790E-01 1.71795248709540E-01 -8.91607834243831E-02 -2.68154887478712E-02 -4.38801243039224E-02 - -Rh QZVPP-MOLOPT-PBE-GTH-q17 QZVPP-MOLOPT-GGA-GTH-q17 - 2 - 1 0 2 6 2 1 1 - 26.29562895397173 -2.57080215090667E-02 2.02115178607921E-01 1.35563071765519E-02 5.16668226379345E-04 - 14.80371886627388 3.33193669479933E-01 -9.72504380712789E-02 -1.23631017572088E-01 2.99321377265453E-02 - 11.84367155903612 -6.07502840731402E-01 3.72406956330118E-01 2.57991381559343E-01 -4.62664056975157E-02 - 6.64738868170641 5.85787064611723E-01 7.70818720464047E-01 -4.86313903170137E-01 -3.88658398937871E-03 - 1.86772638208693 -3.91205649058526E-01 4.63850515071591E-01 4.72568520594256E-01 3.67657684395940E-01 - 0.90070508611607 1.51898090278128E-01 -4.10617291179944E-02 6.76867657668550E-01 9.28318879188830E-01 - 1 0 4 6 5 4 3 4 2 - 2.89550548004982 1.99319146036885E-01 -3.08054564996513E-01 3.34689238765581E-02 8.65047385612791E-02 -1.46788501699823E-01 1.25278432874886E-01 3.03120314645035E-02 -3.24498763851289E-02 1.77301648228684E-02 1.97584775132277E-01 -9.42526872632480E-03 -2.04404323087665E-02 9.81885478767592E-01 -2.05700061247311E-03 1.62118805542620E-02 5.25267608034198E-02 8.35627218951717E-02 -1.05803494508491E-01 - 0.91233724047316 8.77331277884174E-01 3.12043488749764E-01 -9.05029822188623E-02 3.33455822699092E-01 4.53986701920060E-02 3.09956719560630E-01 3.87697682552146E-02 7.18319752960105E-02 4.46585771172015E-04 4.83808253449665E-02 1.79134899810603E-01 -7.59153870824851E-02 -1.20295621405020E-02 9.48674613920858E-01 1.67495511810288E-02 1.58255513206618E-01 3.60617716378827E-01 2.83374968546776E-01 - 0.40542527933180 -9.97168853443996E-02 7.55522987870981E-01 -2.22711657972128E-01 -4.21520795635387E-01 2.44291220320152E-01 9.10117482215085E-01 9.61495577862994E-02 2.13467652827482E-01 -2.36584925176999E-02 7.80991535741172E-01 -5.61431818911008E-01 -2.04117038764209E-01 -1.36059308309908E-02 1.94286812204372E-01 5.00589421465412E-01 -7.48246331195554E-01 7.17132709201181E-01 4.18146091444337E-01 - 0.30243859714499 -1.80449152108674E-01 3.20529664805604E-01 8.06637351150550E-01 4.02561778610764E-01 1.98763906599362E-01 8.02794886585361E-02 7.05017206628849E-01 -7.00231879282550E-01 -5.73512056135824E-02 5.82759956273460E-01 7.06695263285547E-01 2.77076788963851E-01 -5.24051934640870E-03 -6.56703532270940E-02 8.27739586394909E-01 5.12399351332876E-01 3.81489955043157E-01 -8.41375827636127E-01 - 0.15338093086171 -3.64473986880756E-01 9.77945542846917E-02 -5.38903758578332E-01 7.26721269461619E-01 1.75143918693756E-01 -2.25006762793823E-01 6.99236413396356E-01 6.65652881429873E-01 1.28925926004801E-01 -4.28873003441385E-02 -3.89676190663002E-01 8.06843507874050E-01 -1.61698459162392E-01 4.45417938981406E-02 -1.08408299963031E-01 3.83714828661505E-01 4.47587323117878E-01 -1.60052747626978E-01 - 0.04950317775074 1.23349365774489E-01 -3.53005977348906E-01 -2.73522692200851E-03 -1.16036952197383E-01 9.20071417535598E-01 5.33429959776183E-02 -4.85028338686017E-02 -1.21656445470533E-01 9.89552758758605E-01 8.49899188660631E-02 3.67482785134403E-02 4.73695349392683E-01 -9.69392599917821E-02 -2.36576232021347E-01 2.27951039030231E-01 -5.03328402787211E-02 -5.31395702119080E-02 1.13105529222504E-02 - -############################################################################################################################# -# Palladium -############################################################################################################################# -Pd SVP-MOLOPT-PBE-GTH-q18 SVP-MOLOPT-GGA-GTH-q18 - 1 - 1 0 3 7 5 3 2 1 - 7.98624041876317 5.79674287429881E-01 -1.42007847063811E-01 3.25740413181215E-01 1.89831160809856E-01 4.84386557683830E-01 1.87618964646627E-01 -3.82659298444223E-02 2.07779337890858E-02 -7.84619327813297E-02 -2.07376961380267E-03 -1.67144817316064E-01 - 6.71683847293631 -6.89392714824403E-01 -9.40655329716345E-02 -2.16327278668795E-01 1.11295559789155E-01 2.16239585834244E-01 -2.57064481828755E-01 -1.02495161106089E-01 1.10076824067825E-01 8.87039804031719E-02 -2.83495455521843E-02 1.94131613001874E-01 - 2.00330146609745 -6.48339658822495E-02 4.65464627204804E-01 -2.43329482134536E-02 4.31010432952747E-02 3.56195872977396E-01 2.10849131677988E-01 2.86567693940922E-01 -1.83993821492332E-01 4.47452963912979E-01 -1.82557795240212E-02 -1.22214499206526E-02 - 0.77850917125426 3.38144009976107E-01 5.97200256358654E-01 -5.60386197918545E-01 -1.82812922783977E-01 -1.46946988325801E-01 7.18257791810593E-01 5.03842218293712E-01 -7.59796529787257E-02 7.84235494986664E-01 -2.48186396960933E-01 5.81495764309904E-01 - 0.35279451638514 -2.58113496006615E-01 6.21503946414496E-01 6.02125603965338E-01 5.19240705972620E-02 9.31136187581222E-02 -4.73754262560265E-01 4.61798303926631E-01 -7.17440498979360E-01 3.62319240295556E-01 6.12774240785939E-02 7.62414682167943E-01 - 0.12504279778917 5.86757296127663E-02 9.63589323181742E-02 1.58100085930808E-01 6.37307981047382E-01 -6.57527851216352E-01 -3.09545904727469E-01 6.28525774393000E-01 6.04769702646790E-01 1.98512552083118E-01 9.31124020406024E-01 -5.31548749555594E-02 - 0.03961759846695 1.02553673073815E-02 4.61278902511630E-02 -3.80683632976218E-01 7.12349347071196E-01 3.59344077209943E-01 -1.34549604360190E-01 2.09165278742433E-01 2.59533183699577E-01 -7.30734086127582E-03 2.57905753222583E-01 1.09486304222770E-01 - -Pd TZVPP-MOLOPT-PBE-GTH-q18 TZVPP-MOLOPT-GGA-GTH-q18 - 1 - 1 0 4 7 6 4 3 2 1 - 18.11724064638070 -1.61199255871257E-01 -2.31263658569866E-01 2.50196435267826E-01 -3.47342817604527E-01 6.52319490825550E-02 6.88761823753101E-03 9.52804951070805E-02 -1.20039072018483E-01 2.17221361467206E-01 -1.06245005384901E-01 1.62850937548978E-01 -8.10003320325729E-02 -2.07958228524087E-02 1.41328173818646E-01 2.00969753990312E-01 -1.80589478401212E-01 - 14.36785725686189 7.78858363774145E-01 -2.66892805124417E-01 -2.43297517387440E-01 5.30308165038157E-02 -2.14530763606253E-01 -4.23295875254695E-01 -1.54277941715470E-01 2.86267196043455E-01 -2.97543652213335E-01 1.65036897239851E-01 -1.22283176382259E-01 8.14942673042471E-03 2.97799385646244E-02 -8.43432989280812E-02 -2.46664574879242E-01 2.40428877272836E-01 - 4.94948429382100 -3.65531701076127E-02 7.78125598357542E-01 -2.97174997048795E-02 2.95006267565915E-01 1.31544445199792E-01 -4.26949540271136E-01 3.29457332186653E-02 -8.26468649513925E-01 5.23277663754498E-02 -1.68603884374501E-01 -9.95203351286253E-02 1.68113253427660E-01 -3.65850609835476E-02 -4.05380371825874E-01 1.78170456706450E-01 -2.19638686246944E-01 - 2.19329302026814 4.18121704563346E-01 2.70952904810881E-01 7.54694808310550E-01 -3.63583869730676E-01 4.30556215625177E-02 4.58375960142896E-04 4.66118236955040E-01 -2.23993443602475E-01 1.24230427023340E-01 -4.37622521402991E-02 3.71148137760801E-01 9.65246583241100E-03 2.52605386960431E-01 8.31846975539802E-01 -2.17088360478926E-01 2.44451055532275E-01 - 0.79184587885995 2.07189831582326E-01 -7.72717610074071E-02 3.41071186921424E-01 7.43434440361158E-01 -9.29784060564107E-02 4.72802386414801E-01 8.53956435511673E-01 2.69835596176351E-01 -6.06670093812872E-02 -4.71605637396510E-02 7.06636230953891E-01 4.76238242275289E-01 3.21933184625654E-01 1.05689823531488E-01 5.17357518101573E-01 1.01904329351254E-01 - 0.25527969586291 3.84692667666476E-01 2.47899431513649E-01 -4.01308271514107E-01 -2.19105440219026E-01 5.14934549222010E-01 5.48575945640339E-01 -7.88119651708959E-02 2.11969254282826E-01 9.17659513148271E-01 1.10088126840697E-01 -4.88328835186699E-01 1.66574833457809E-01 8.42598915581883E-01 2.05507005706247E-01 7.42975731060000E-01 8.87278969706253E-01 - 0.07322249549232 1.77898888776438E-02 3.59117493529607E-01 -1.74306612035072E-01 -2.37942871881678E-01 -8.10407948319294E-01 3.37652747547533E-01 1.15392340243606E-01 -2.29512545467625E-01 -1.82151837445530E-02 9.57490941157204E-01 -2.70317120202071E-01 8.42892198583512E-01 -3.46292987077992E-01 2.51408930712792E-01 -1.49645949474968E-02 6.27332590693044E-02 - -Pd QZVPP-MOLOPT-PBE-GTH-q18 QZVPP-MOLOPT-GGA-GTH-q18 - 2 - 1 0 2 6 2 1 1 - 28.88270440669856 2.88322540902022E-02 -1.06591507187938E-01 -2.30092113447332E-03 1.82921429255180E-03 - 15.37463886735783 4.29015654517877E-01 -1.96742251158529E-01 3.32025689744369E-02 2.71011362669638E-02 - 12.63351243510058 -8.11459588210321E-01 3.25272032097834E-01 3.56976713604278E-02 -4.11256005269908E-02 - 7.23482334726954 3.42633478820292E-01 8.26988954795617E-01 -2.99408418305237E-01 -2.06319338235515E-02 - 2.01341865686049 -1.70544009748507E-01 -4.00267943836016E-01 6.61557602591638E-01 5.13906560485110E-01 - 0.91625744382443 1.00819868749259E-01 -1.91940687806788E-03 6.85794509263550E-01 8.56180610482666E-01 - 1 0 4 6 5 4 3 4 2 - 3.69133156967148 -1.56279874750465E-01 -2.88780472756553E-01 1.98213459963608E-02 -2.10726501656128E-01 2.48982758531152E-01 -5.26152435472582E-02 -1.94372735272372E-02 6.71154002902502E-03 1.25878549472313E-02 1.38313657989090E-01 7.76197691953105E-02 5.97365848891524E-03 9.84570588365917E-01 -7.70451376470966E-02 -2.76562142516320E-03 -1.21954012805819E-01 1.34756903241308E-02 -1.78662845619685E-01 - 0.93973240959037 6.96188035146297E-01 -2.39955735324269E-01 -1.36243760803001E-01 -5.09867580808369E-01 -4.20976902752776E-01 8.33559028870795E-03 -8.55168925633652E-02 1.90850376303703E-01 -1.35576173413568E-01 4.72027380165284E-02 4.73667842117264E-02 -1.05755039137055E-01 5.84838629810053E-02 9.69703509591351E-01 7.06721206988819E-02 -1.65965152089153E-02 6.84430135168401E-01 3.88160238720408E-01 - 0.50454503403365 2.54973506521992E-01 8.64077001460332E-01 -2.77216893887339E-01 -1.14568012954230E-01 1.84525103749209E-01 9.96936581308207E-01 3.72280107579684E-02 5.77639181837641E-03 4.38569226794897E-02 9.80689831858896E-01 -1.13133657591055E-01 2.02374690842025E-03 -7.85980124296363E-02 -1.39477796069359E-01 7.13127448526422E-01 -5.18700314316992E-01 5.47967633059761E-01 2.68915704823308E-01 - 0.33077921005675 4.51263131351389E-01 1.08821671872867E-01 8.21609154705095E-01 2.86875992926015E-01 8.58249082621419E-02 -2.52565654977136E-02 7.65929839130313E-01 -6.14230550682953E-01 -1.55882759100389E-02 1.01620344854217E-01 9.52056769347730E-01 -2.53873671105335E-01 8.99975102329402E-02 7.99144740715564E-02 6.80958983927707E-01 4.46866609720583E-01 4.12747173986330E-01 -6.79007136646987E-01 - 0.12619521730753 4.26105315895796E-01 -2.60710139303526E-01 -4.78616067362993E-01 6.88572272084020E-01 1.86121553993419E-01 -3.79672659239025E-02 6.16851537622133E-01 7.46827362413533E-01 2.38359545416593E-01 3.64275623844502E-02 2.46971439428904E-01 9.56716153230230E-01 5.62759425819642E-02 -1.40620471798294E-01 9.18535980878277E-02 7.18399510953814E-01 2.38770656292104E-01 -5.28645149529869E-01 - 0.03528362845888 2.01700712659324E-01 -1.80516165985050E-01 8.97789481810552E-03 -3.55068940838076E-01 8.27483759145828E-01 -3.46438962593705E-02 -1.54171303303051E-01 -1.68722979320828E-01 9.60457677467568E-01 -7.23534756347431E-02 1.07356186357167E-01 9.49655348938704E-02 -9.87735449202125E-02 -9.01368648216798E-02 1.19602774126333E-01 3.75954107376116E-03 -6.11032979688647E-02 6.76695990233345E-02 - -############################################################################################################################# -# Silver -############################################################################################################################# -Ag SVP-MOLOPT-PBE-GTH-q19 SVP-MOLOPT-GGA-GTH-q19 - 1 - 1 0 3 7 5 3 2 1 - 8.81220474640924 -3.92300368512841E-01 2.87504133933059E-01 -1.17218905942017E-01 -1.77221800197186E-01 3.73123180151537E-02 1.91711086579097E-01 2.20446651562598E-01 1.96785601321905E-01 -7.44796190989487E-02 1.87442212432560E-02 -2.66500646883271E-01 - 7.47775620543427 7.11389682391933E-01 3.52274866935528E-01 3.67174953067494E-01 3.01997243405746E-01 -1.63490749712194E-01 -3.62371688158290E-01 -3.40256078155383E-01 -1.86475212527210E-01 8.51195518090044E-02 -3.76836236333133E-02 3.51395046114908E-01 - 2.36404639375546 -1.38447023167940E-02 3.08724344068777E-01 -6.46664729459553E-01 2.75413510008850E-01 -3.15835259055588E-01 2.11976873781518E-01 4.43038478053477E-01 2.17806106209710E-02 3.26689376985071E-01 1.75986989107882E-01 -1.12609685613402E-01 - 1.27979564897972 -1.19020515468016E-01 7.60636969945843E-01 2.02126921779980E-02 -1.94624814898089E-01 -1.43425706283872E-01 6.04947354001586E-01 -5.26064123051333E-01 -2.42439641654288E-01 4.20375459272000E-01 -4.23637548118327E-01 -6.61617370551142E-02 - 0.67799667834386 -3.37334774077992E-01 2.04459012302193E-01 6.08743161416237E-01 -1.78974139643944E-01 -1.58717116097577E-02 6.06812005431196E-01 2.95091767812188E-01 -1.14227222969865E-01 8.07364875969958E-01 1.08317980071666E-01 5.59256542977243E-01 - 0.18562353413353 4.06473265821652E-01 1.77779426061576E-01 -2.46755863679983E-01 -5.45740135131682E-01 6.19535575815904E-01 1.75096022737606E-01 -3.73522277746176E-01 8.70273805220470E-01 1.92401688390353E-01 6.03472313309184E-01 4.46762632105409E-01 - 0.05861915656457 -2.15991472369890E-01 2.14372242572344E-01 3.74401368329783E-02 6.58630883489267E-01 6.83724711171225E-01 -1.48857971430183E-01 3.68787848352183E-01 3.11169877816769E-01 -1.22104544551902E-01 6.41776275996033E-01 5.25429233792707E-01 - -Ag TZVPP-MOLOPT-PBE-GTH-q19 TZVPP-MOLOPT-GGA-GTH-q19 - 1 - 1 0 4 7 6 4 3 2 1 - 18.03182086866201 -5.08534805416853E-01 -2.23741455395116E-01 -1.35754270287598E-01 -2.50983588766467E-01 -2.53729276118684E-02 3.62386168243281E-01 -1.72766582854274E-03 1.62093049602190E-01 2.90506822817943E-01 2.04603345573034E-01 3.07212957311257E-01 -1.20354300539270E-01 1.28651151342673E-01 1.36523697802352E-01 6.45365080184675E-02 -8.23122036807055E-02 - 13.91676543679951 5.53669102180903E-01 -1.93773439240874E-01 2.48099762369836E-01 -4.60825444621540E-01 4.65607574535766E-01 -2.05394124987765E-01 -2.85549649975399E-01 3.56554691685161E-01 -1.44518411323274E-01 -2.40501858393142E-01 5.66507228573395E-01 -3.07180721260696E-01 -1.62257335419158E-01 -1.42875213180070E-01 -1.06796860582664E-01 1.27927480179582E-01 - 5.08418806124201 -3.72997553973426E-03 7.36088851617795E-01 2.49751815234811E-01 1.19576596436864E-01 -2.10316610095317E-01 -3.17169294451687E-01 -4.49476615299652E-02 -2.93507708842423E-01 -1.77025496047209E-02 -8.01993643101948E-02 1.47652766040679E-01 -2.84423787016587E-02 1.50770815067164E-01 -7.56166892963772E-02 2.06990205744440E-01 -1.57287124341313E-01 - 2.04710693406372 -2.64542341986190E-01 -1.72104849859315E-01 8.89283679973222E-01 2.30410769128842E-01 1.35925640069825E-01 1.77702499744020E-01 8.14895415846112E-01 -3.48911230638032E-01 -1.18314874140835E-01 -2.22714111479063E-01 6.96074988868735E-01 1.67667587833870E-01 -1.89497370429286E-01 2.58121780084621E-01 -2.96431332845115E-01 1.03632208262537E-01 - 0.72518039800802 4.46254221836470E-01 -4.08537892834717E-01 -3.06695736201921E-02 6.14638732869169E-01 -3.35549924847049E-01 5.07230894482291E-02 5.00835613986837E-01 7.56314314775982E-01 1.34453594546902E-01 1.48688503336277E-01 4.88130104828584E-02 9.03348756520948E-01 -1.98930381797147E-01 -2.90058790150782E-02 7.93872426590457E-01 1.55940582059800E-01 - 0.18989324056112 -3.68374457413832E-01 -1.85411033255176E-01 -1.95951410386467E-01 3.96291121613502E-01 5.09942408551578E-01 -6.02167353232028E-01 -1.52909380021436E-02 -1.44162771277401E-01 9.27438357760980E-01 -1.97702833976160E-01 2.55925796511389E-01 2.14850205574445E-01 8.33351655689572E-01 6.88362779480905E-02 4.68566653868747E-01 -9.50757009408992E-01 - 0.05989615926203 1.73215883125542E-01 3.73716841240470E-01 -1.65765724299158E-01 3.49902897673897E-01 5.89255405460741E-01 5.73704301558363E-01 3.62416404586548E-02 -2.14276750337603E-01 4.67840618842064E-02 8.84911369582011E-01 1.02407548909741E-01 -5.81989414859522E-03 -4.05502240983620E-01 9.39693270255640E-01 6.26486274202259E-02 -1.14560162332809E-01 - -Ag QZVPP-MOLOPT-PBE-GTH-q19 QZVPP-MOLOPT-GGA-GTH-q19 - 2 - 1 0 2 6 2 1 1 - 256.45726949236860 1.62020175998699E-02 1.54729408626723E-02 -1.01892548202660E-04 2.21323913556387E-04 - 32.12596390641212 -2.06799730492820E-01 -1.90698675232060E-01 1.72372367442342E-03 2.99718029097797E-03 - 13.29429829350030 7.78928587679132E-01 3.00078091928843E-01 1.05548525239207E-01 2.03356546233572E-03 - 7.68957017346741 -5.72861621206105E-01 6.35488478084033E-01 -4.31213940034491E-01 -5.65010933743916E-02 - 2.10185067423372 1.33156839150371E-01 6.85139577796828E-01 7.40258615797037E-01 5.03758590014659E-01 - 1.15913076063033 -6.58820197518225E-02 9.26797005640085E-03 5.04904195736792E-01 8.61987089213916E-01 - 1 0 4 6 5 4 3 4 2 - 4.07537746053999 -1.11585598276913E-01 -1.35240542608684E-01 1.51369477941285E-02 -5.69175748768691E-02 -5.29716194551251E-02 -5.48180300490858E-02 1.25604043566919E-01 2.83747446069026E-01 -1.23896441175149E-01 1.96073586025550E-01 3.09938200048547E-02 -1.25301167513777E-01 9.97020780956477E-01 -1.07743003115564E-02 -3.23057336580825E-02 -5.40972951487779E-02 7.65426653521161E-01 -3.92972588148468E-01 - 1.50534781014776 9.79650711948903E-01 5.38177782036471E-02 -7.64484373128378E-02 1.13464111463080E-01 -5.86545071263233E-02 1.41874068589704E-01 -2.17929892149424E-02 1.00810321968722E-02 -1.00518089767829E-01 -1.78235392603644E-01 -1.84099870034298E-01 -3.64470210181535E-02 1.19075572749952E-02 9.89265751427159E-01 7.90196389493658E-02 5.99122459832667E-02 6.36911299365656E-01 4.14053523103705E-01 - 0.59416257100980 -7.12991446437230E-02 9.79397352644830E-01 -1.24418239864557E-01 -5.49430390689283E-02 3.15098491927289E-02 9.83209024936218E-01 6.24826422278119E-02 8.12151374266161E-02 -3.77585567192435E-02 9.62900042762937E-01 -2.97649750755412E-03 5.31094939882737E-02 3.51338503786097E-02 -7.50042055355202E-02 9.94601519917457E-01 2.19924417389643E-02 4.48804446107612E-02 7.81688760849012E-01 - 0.20471353657457 5.93998442100609E-02 1.33327457355818E-01 9.83120849677761E-01 2.47027576205623E-02 -1.07364989641692E-01 -5.47853439021605E-02 9.87107963208770E-01 -5.00306197928313E-02 -5.75155623988882E-02 -3.68049419856555E-02 9.78316742749799E-01 -2.54644657146208E-02 6.11247219393464E-02 -2.92907520808898E-02 -4.11597339577101E-02 9.52886343887158E-01 -3.67709601012655E-02 -1.74449758759954E-01 - 0.10092863291208 -1.35604509745167E-01 4.11603480561840E-02 -4.77947797187046E-02 9.58791780560435E-01 -2.39199202301590E-01 -7.41537204768234E-02 5.21731591081954E-03 9.52606065515885E-01 -1.68057874364544E-02 -3.12452870783733E-02 4.27398093156665E-02 9.60480753839833E-01 -1.25777578480130E-03 2.71576060933633E-02 -1.16343969388089E-02 -2.02978028826036E-01 5.26463997440457E-02 -1.60360199462595E-01 - 0.03721211293453 2.88555757672344E-02 -1.11392494970432E-02 9.81614221240996E-02 2.46932466139207E-01 9.61258178819532E-01 4.08232453423252E-02 7.37242013552368E-02 5.31834759809489E-02 9.84646943060618E-01 1.67310972282848E-02 7.87871879973748E-02 -2.38702526622637E-01 -2.89062509877364E-02 -1.18389496712562E-01 4.06272066405119E-02 2.09303304781474E-01 4.82497005017739E-02 8.33474308455388E-02 - -############################################################################################################################# -# Cadmium -############################################################################################################################# -Cd SVP-MOLOPT-PBE-GTH-q20 SVP-MOLOPT-GGA-GTH-q20 - 1 - 1 0 3 7 5 3 2 1 - 9.90833914582374 -1.90348923702235E-01 3.67894610692491E-02 6.06596415599835E-02 2.91431578838371E-01 -2.62217577889969E-01 6.55305937709008E-02 2.51458119974533E-01 1.63574798017447E-01 -2.53565909822777E-02 3.54235678566484E-02 4.63862107086059E-02 - 7.68432615921033 7.98686184962264E-01 4.74556102058869E-01 -1.99355984420085E-01 -1.67771669308359E-01 -7.18482235676054E-02 -2.10094224764908E-01 -5.28176857286190E-01 -2.94198140866575E-01 2.88128591561458E-02 -9.57698604256824E-02 6.55392146947640E-02 - 4.47346884360753 -1.91287874397600E-01 -7.46939732057239E-02 -8.00650109056676E-02 -1.40601061227024E-01 2.03160665280503E-01 1.28168382966972E-02 4.29864750482518E-01 1.49198619338053E-01 2.41160835835111E-01 6.48334234525274E-02 -4.27839829854336E-02 - 2.00082243075274 -4.77378707781005E-01 8.03493127012484E-01 -7.11402410137918E-02 -1.51454992895732E-01 2.88092043846989E-01 4.13637355610121E-01 -2.86409626472900E-01 4.37897305435835E-02 -2.06934041015565E-01 4.72900965327471E-01 -1.28734370631713E-01 - 0.89093487535680 -8.54669102417563E-03 3.22604623566457E-01 6.54986685284049E-01 2.19083926068301E-01 -5.25927207534328E-01 7.96079285121980E-01 -4.62533119606144E-02 2.83728254205293E-01 6.48184793292705E-01 6.68347817482626E-01 7.18883554529572E-01 - 0.26896901689964 -7.58747737311185E-02 1.28352457330167E-01 -6.35749707105240E-01 6.57961939041454E-01 -2.42840261618076E-01 -1.23336422646144E-01 5.68941059015362E-01 -1.63671168403690E-02 -3.60261541559714E-01 4.75172488966497E-01 6.60408271302261E-01 - 0.09700823918400 2.35703535071919E-01 4.14071287850449E-02 3.34545978178044E-01 6.02744845397585E-01 6.82815987424836E-01 -3.62425058941759E-01 -2.55246049884354E-01 8.84162522448612E-01 -5.89588595366630E-01 2.98758948762571E-01 -1.49054599505471E-01 - -Cd TZVPP-MOLOPT-PBE-GTH-q20 TZVPP-MOLOPT-GGA-GTH-q20 - 1 - 1 0 4 8 6 4 3 2 1 - 19.28340675397089 -1.79540772911493E-02 -1.82078591447414E-01 -5.16175577013946E-02 -1.83750057205934E-02 2.82306153515453E-01 -5.92374197001491E-01 -2.04189252478757E-03 2.20515499707739E-01 4.34707914032716E-02 -6.40870276403665E-02 1.36061916892537E-01 2.46396602891993E-02 2.00523237331333E-01 -9.43392806799344E-02 3.03739622382308E-02 -1.06271490712016E-01 - 15.66109289909744 1.45687459900034E-01 -7.00715829394913E-01 7.36083304700216E-02 -3.22527275679133E-01 1.22715324516406E-01 1.40149065693381E-01 7.88730952926381E-02 -3.39812793153715E-01 -6.03896693462413E-02 2.27401995352382E-01 2.28525474633382E-01 -2.05890063376136E-01 -4.44818361808541E-02 1.20109805006657E-01 -5.81552937020052E-02 1.36811308008345E-01 - 6.15225789795149 -3.13603159151811E-02 5.79123677748543E-01 -2.80123786925280E-01 -2.03487539309985E-01 -2.46788516503461E-02 2.03403181167041E-01 -2.20612878970040E-01 4.79910893684394E-02 2.10193816120259E-02 -1.18578300775701E-01 -1.43917729816323E-01 1.75533281197171E-01 1.95344882385581E-01 -9.21042954099300E-02 1.34355823119393E-01 -8.30781317836214E-02 - 2.10812896173001 -1.82476343417958E-01 6.04350746203590E-02 8.57367045112071E-01 1.39110739002261E-01 -2.82923215501822E-01 1.28023468859848E-01 4.83981794614861E-01 1.77993537037323E-01 -9.82524015432561E-03 -6.18939137334449E-03 8.86702091528869E-01 9.48467095045446E-02 9.30566804107160E-02 2.04267765308986E-01 -2.44225381702721E-01 5.93339740071015E-02 - 0.81523044205703 2.36662477134084E-01 -2.31683201123427E-01 -3.10532196169717E-01 6.22731521689457E-01 -5.85517407761581E-01 -3.46034023345506E-02 6.19477592726875E-01 4.72394452152660E-01 -1.16609776890135E-01 -3.03502834931831E-01 4.79279610077566E-02 8.51568008492169E-01 -4.77705043284747E-01 -5.69208753095070E-02 8.28728357486333E-01 3.94660214520654E-02 - 0.25866561771577 -6.86483694531250E-01 -1.94403757222198E-02 -4.63966142296227E-02 4.13249778991689E-01 2.50324445660897E-01 -2.67005092076421E-01 -4.06872886302850E-01 5.48749239984955E-01 5.74176233310594E-01 -1.41075722817650E-01 -1.08632419285545E-01 3.43267204457392E-01 7.06193874020726E-01 9.18659096229905E-01 1.89411106321885E-01 -6.56069044087676E-01 - 0.18327254034009 6.42731005661775E-01 2.50067538627511E-01 2.67786661754490E-01 3.51707938119164E-01 4.28077447058031E-01 -2.09778220059371E-01 -3.54392445541674E-01 4.64832677365966E-01 -7.62681881484944E-01 2.17633384971258E-01 1.69828058050777E-01 1.98871535850582E-01 4.04184191770905E-01 -2.80008592221347E-01 1.51280559268557E-01 7.24158629632328E-01 - 0.08395070987365 -6.16408406456097E-02 -1.42194489458336E-01 -8.98736251256332E-02 3.90654754955313E-01 4.85640123610554E-01 6.74679309868909E-01 1.89669203276916E-01 2.48120275987273E-01 2.62612240904835E-01 8.77896031875828E-01 -2.81728040618027E-01 1.86128996443965E-01 1.43930093223275E-01 -2.97637503524248E-02 4.15264728391145E-01 -5.63618796742646E-02 - -Cd QZVPP-MOLOPT-PBE-GTH-q20 QZVPP-MOLOPT-GGA-GTH-q20 - 2 - 1 0 2 6 2 1 1 - 269.31782635184203 1.00097016375510E-01 6.02413215282251E-02 -4.36654124760769E-04 -3.36275955257730E-06 - 35.61863058711921 -3.36680935112289E-01 -1.73169012638207E-01 4.41313403361299E-03 2.36630523942285E-03 - 14.12005539545654 9.15206245646592E-01 9.30243981211091E-02 8.97688977181619E-02 5.78884984091233E-04 - 8.31510844190865 -1.58138511297247E-01 8.08492039149275E-01 -3.78872582742591E-01 -3.88260533838833E-02 - 2.03890784222031 1.13464884431622E-02 -5.35425888697702E-01 9.20666077591568E-01 4.43662386878244E-01 - 0.88416228110368 -1.17845371647788E-01 1.31869928115436E-01 2.74120083495973E-02 8.95349255613982E-01 - 1 0 4 6 5 4 3 4 2 - 4.66790570426502 -1.64555357154080E-01 -2.82143990228822E-01 -2.98687874873200E-02 -1.62911859099008E-01 -7.20580513414894E-02 4.13495480037455E-03 7.64227624332270E-02 3.90549146385055E-02 -1.83414387132274E-01 -6.05971078073771E-01 1.68631250605989E-01 9.71541446096941E-02 9.55488024658932E-01 3.04505064090748E-02 -5.10413627692479E-03 1.19129368639987E-01 7.91928067407350E-01 -4.52947014205771E-01 - 1.41509430470939 9.79421162619936E-01 -8.84508588065033E-02 -4.78269441641080E-03 -1.05882315495799E-01 -8.29587942458511E-02 1.26091695485590E-01 7.16125186632113E-02 7.44405467844822E-02 8.34796197509551E-02 5.92433561270004E-01 -1.51430729834048E-01 1.15343000944111E-01 -9.51187535090753E-02 9.42287571131222E-01 -4.95965693941061E-02 -3.63843246563719E-02 6.01461590304536E-01 5.50361530348607E-01 - 0.68157794581837 5.27034260018495E-02 8.81831339269246E-01 -2.90278068185363E-01 -1.08657990995136E-01 2.28710152534231E-01 9.85944035618719E-01 -7.22048864489267E-02 6.96821228935470E-02 -5.35558296611645E-02 5.01729004740372E-01 9.16839851992447E-02 1.40975026615436E-01 9.38424354212162E-02 9.32897605187175E-02 6.57052011862516E-01 3.45578701149785E-01 8.36144687323124E-02 8.72683111633722E-02 - 0.35568470604937 6.97715697772228E-02 1.32884843700161E-01 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-############################################################################################################################# -# Xenon -############################################################################################################################# -Xe SVP-MOLOPT-PBE-GTH-q26 SVP-MOLOPT-GGA-GTH-q26 - 2 - 1 0 2 9 2 1 1 - 6420.39968519047852 1.30869515974623E-02 1.85218244418707E-01 -6.90802540179221E-03 -1.69879846951614E-01 - 983.50313685853962 7.51629865541652E-03 1.07067407917527E-01 1.43262257969323E-02 1.06856050691762E-01 - 219.28608089578481 3.04240127325800E-02 4.07569263682204E-01 -2.55631139890015E-02 1.88154669697053E-01 - 22.72482045027179 -2.11232174193497E-01 7.67413200377024E-02 -2.16980066791428E-02 -2.74264115279108E-01 - 18.24120488096603 5.66311618300963E-01 5.13410446320050E-01 -1.23530680500583E-01 -5.78572866619056E-02 - 11.94459064426093 -3.63880021920973E-01 6.45214287438528E-01 9.26226171374708E-01 -9.15013890928936E-02 - 5.97486047661450 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-5.58353849549324E-01 9.49480311305821E-02 5.77761327482117E-02 4.10919802030562E-01 -7.94495295089534E-01 -1.81031694027397E-01 5.86902553787574E-01 - 0.48491073117981 -3.64706935737328E-01 1.69316135692226E-01 7.72026834018084E-01 4.78963468066526E-01 5.82092222967968E-01 7.82790452890180E-01 7.74695637048868E-02 1.45401733900149E-01 6.92661156360806E-01 4.87965260966959E-01 1.53917407220514E-01 7.93829177939771E-01 - 0.13514426226226 1.65805432465092E-03 -5.94001461910115E-01 -2.14578900965904E-01 3.99635129514920E-01 -8.81502401344585E-02 -6.82006080427318E-02 8.91018323613855E-01 4.08782001839245E-01 4.94066023763421E-01 -8.50758811185367E-03 -1.33750756060480E-01 -1.43213889554158E-01 - -Xe TZVPP-MOLOPT-PBE-GTH-q26 TZVPP-MOLOPT-GGA-GTH-q26 - 2 - 1 0 2 9 2 2 1 - 6420.26049880995197 -4.24204363662476E-02 -5.47121318403830E-02 6.86534218017972E-04 -2.54621598420558E-03 4.59093817509399E-05 - 983.54296601898932 7.38126221898438E-02 9.42633937431108E-02 -5.57447417996695E-04 1.91972066382021E-03 -9.01808560772554E-05 - 219.47371464461483 1.29112053809504E-01 1.62043615322377E-01 2.33099394724039E-03 -5.39044032760418E-03 6.25889591590564E-04 - 23.14429778789517 -2.80158108497494E-01 1.43197544024677E-02 -1.73417073768497E-02 6.53604248547497E-02 2.37831660645707E-02 - 17.95830944148757 9.02597607955444E-01 9.96883880570458E-02 -1.15778662898725E-03 3.71670211301744E-01 -3.86609415331003E-02 - 11.75496971989716 -3.43839098548051E-02 9.10581685868117E-01 -6.48414391788619E-02 -9.08957478403462E-01 2.29346126297578E-02 - 4.41022506199041 -1.44789210923919E-01 3.07654426713257E-01 3.99864605655590E-01 2.20775528733449E-02 2.02998757960247E-01 - 1.99693801244150 9.88062140862963E-03 2.75556895397438E-02 8.44799662552060E-01 -5.78267655027551E-03 1.74169898650455E-01 - 0.82301181759272 -2.46307689212029E-01 1.64773975319253E-01 3.49154871320418E-01 -1.75571889176463E-01 9.62221203698968E-01 - 1 0 3 5 4 3 2 2 - 2.06085892559201 9.85787746935568E-01 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2.23751620925756E-02 3.69626738360137E-01 2.23719422928063E-01 1.42153200866744E-01 -3.41223482472459E-02 2.25537863035251E-01 8.40244065075172E-01 -3.97689080032143E-01 2.84192062153368E-02 -5.18442261029225E-02 1.82769769167626E-01 - -Xe QZVPP-MOLOPT-PBE-GTH-q26 QZVPP-MOLOPT-GGA-GTH-q26 - 2 - 1 0 2 10 1 1 1 - 18774.33740229368050 1.68801951376800E-05 -1.88249856367286E-05 -3.52877420747410E-05 - 2824.86869132463335 7.08911754170248E-04 1.75611788364587E-05 9.05479050308860E-05 - 640.11804611301977 1.20284234434790E-03 8.29589040567561E-05 -3.38168430280418E-04 - 172.58132944725745 4.80340063574870E-03 6.42357529599650E-04 2.17108747088171E-03 - 29.54941414307588 6.84690810458815E-02 1.10152239029092E-02 8.94720640477449E-03 - 18.46318921938761 3.93278897057210E-01 3.84697711320530E-02 -1.43001509685890E-02 - 11.52182083244016 -5.33083570847751E-01 -2.45548361976779E-01 -5.55754615960745E-02 - 6.65329273323322 -4.69174287145654E-01 6.49277971297258E-02 2.47483873756410E-01 - 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-7.76104792905862E-03 1.94963452325546E-02 -2.98940704715483E-02 9.98979893520080E-01 -7.60259703770316E-03 2.11692250580453E-02 -1.22599341428735E-02 2.81104061520498E-02 -6.52716084902444E-02 - 0.07607898775967 -1.28757745170199E-02 1.71142883824502E-02 8.24327285696182E-02 3.61040296686637E-02 -6.72470357440441E-02 9.89947149521373E-01 -7.04441132979592E-03 -1.75399342204991E-02 -2.32510142607092E-02 3.21923827267121E-03 9.97151401230748E-01 -6.15879471866106E-02 -1.76852640710009E-02 1.17317533798130E-02 -6.24750922944527E-02 -2.72758115440692E-02 2.92922385607787E-02 1.65898493222753E-02 2.39248772977580E-02 - -############################################################################################################################# -# Cesium -############################################################################################################################# -Cs SVP-MOLOPT-PBE-GTH-q9 SVP-MOLOPT-GGA-GTH-q9 - 1 - 1 0 2 7 5 3 2 - 5.65743858006751 1.02890806543199E-01 1.96821528602708E-01 1.46848280780503E-02 -6.15984509271185E-02 -1.59450117334115E-02 8.59267980408116E-02 1.25434252848745E-01 1.73779884578385E-01 1.33359305094509E-02 5.32237731628499E-02 - 3.93817325380345 -5.29754389750295E-01 -2.16515979637548E-01 -2.15837650564179E-01 2.96322087665052E-03 2.78649917013644E-01 -1.14338715661114E-01 -1.90886386898271E-01 -2.80571682695902E-01 -2.21165363965203E-02 -9.11834240343650E-02 - 1.74819313948547 7.63684059947782E-01 -2.03427148712442E-01 5.04588472979432E-03 1.45509096181166E-01 -1.79788166266345E-01 -9.36025547937462E-02 9.80753264154788E-02 1.99673286628925E-01 8.58100894538760E-03 7.28911559925314E-02 - 0.50117299797435 -1.71942715516989E-01 7.27091804754388E-01 2.60723547224452E-01 -1.03864979268405E-01 -4.57507881385250E-01 2.43651881583581E-01 -1.83445254416315E-01 -3.30611204722268E-01 1.05971242538297E-01 -8.86283021773272E-02 - 0.22771664562437 -2.37194881891562E-01 -5.74583603810122E-01 5.69703111469189E-01 -1.66997005059202E-01 -4.98143973611930E-01 8.97955064073443E-01 2.24680582202132E-02 -2.35269536525530E-01 5.81903573089051E-01 5.20598228946386E-01 - 0.05030241543183 -5.79257150200430E-02 9.19036094943520E-02 5.67625848099415E-01 7.46449228340645E-01 3.27729808139410E-01 2.30703883707773E-01 6.70382081307665E-01 4.65345757956364E-01 3.27210160357337E-01 5.39705223440849E-01 - 0.02673536535549 1.90733655067385E-01 7.57920039338032E-02 4.88298573359569E-01 -6.15760967410604E-01 5.70007446004962E-01 2.27745442903460E-01 -6.74270536143503E-01 6.85571632463805E-01 -7.36444985318495E-01 6.42946710382335E-01 - -Cs TZVPP-MOLOPT-PBE-GTH-q9 TZVPP-MOLOPT-GGA-GTH-q9 - 2 - 1 0 1 5 2 1 - 5.74240084899328 7.11364848080724E-02 -2.07599138372760E-02 2.82850719552110E-02 - 4.05892788281618 -2.53460489626425E-01 7.89215279410060E-02 -2.45487009104351E-02 - 1.70272339189824 8.86912559182705E-01 5.62098324940214E-03 -1.53637347954616E-01 - 0.47121576050381 2.01069201997240E-01 8.67551074421616E-01 4.33987748629010E-01 - 0.21265103569524 -3.21954451902223E-01 4.90575128010109E-01 8.86931516714506E-01 - 1 0 3 5 3 2 3 1 - 0.54604715976334 -1.59790263288465E-01 1.12007701786352E-01 -4.73974275587961E-01 -5.94421988335022E-02 2.52657175491295E-02 3.10430754075016E-01 -4.90439443368037E-03 2.60827300244489E-01 6.60194921714468E-01 - 0.21999878932514 -5.58060137631814E-02 -2.19449702893950E-01 -5.58220989479215E-01 -2.61506520964944E-02 2.59581074371042E-02 9.05277581120245E-01 4.27584280531203E-02 6.87366556899068E-02 4.13879436498833E-01 - 0.07907555699690 9.46083986984082E-01 -2.33018928363777E-01 2.94288539383448E-03 -2.94312935507364E-01 2.77655353036518E-01 2.16517835411196E-01 4.19930312762938E-01 -7.44286899522184E-01 5.29375688948686E-01 - 0.02846566648249 1.94525254834313E-01 9.05593076718664E-01 1.13018202020968E-01 7.71685822005614E-01 6.32711435129547E-01 -1.63442414431941E-01 8.90452893448286E-01 2.42036673939890E-01 3.12084655290156E-01 - 0.01512810859911 -1.96055541594763E-01 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- 0.20381529972163 1.39241831854295E-01 1.48988832487007E-01 7.67816720529777E-02 5.33954976358921E-01 7.06685444746648E-01 -1.38087123309997E-01 6.24673769836225E-01 -2.75589286744522E-01 -3.24960303358085E-01 -1.36336795173881E-01 -9.80987062889826E-02 1.80565500454687E-01 8.61464885724009E-01 1.09999350129435E-01 - 0.13416426612309 7.51345082465619E-01 6.89179064487861E-03 -1.62586570117157E-01 1.82240190607971E-01 6.22573138477731E-01 2.50775094368998E-01 -7.20975117726256E-01 -1.71333281234839E-01 7.94253441080566E-01 3.45532897820197E-01 2.99084306637354E-01 3.07791763090045E-01 -4.82320077793520E-01 2.86173110905472E-02 - 0.04119908635718 -4.06480395595874E-01 6.92776727200039E-01 -4.61603989821194E-01 2.19096049529151E-01 7.11911938550958E-02 -1.01516974423308E-01 -2.22824336607430E-02 2.30725968296556E-01 -6.27087413014141E-02 4.17247816070911E-01 -3.71684224454493E-02 2.74023391221199E-01 -3.85579557246159E-02 8.96918452609032E-01 - 0.02363141102815 -1.68814236475687E-01 1.66045328716838E-01 8.03906475154927E-01 3.89113506421937E-01 1.10154832520922E-01 8.16512560335458E-01 2.58936323235735E-01 4.95908247891321E-01 -4.87692799405870E-01 5.27893170944877E-01 6.47057418778831E-01 -3.87958745930216E-01 1.24959009578722E-01 -1.24806218459259E-01 - 0.01063836242325 -1.88819431391404E-01 -5.42428410609178E-01 -3.29075033500214E-01 6.74800253143063E-01 3.75116378085725E-02 -2.34955633862038E-01 -1.42487893510064E-01 2.92526058044989E-01 8.55479496572613E-02 -6.21842982586469E-01 6.82735793916407E-01 1.44924687232479E-01 -5.03697159677466E-02 3.49343052144576E-03 - -############################################################################################################################# -# Barium -############################################################################################################################# -Ba SVP-MOLOPT-PBE-GTH-q10 SVP-MOLOPT-GGA-GTH-q10 - 1 - 1 0 3 6 4 3 2 1 - 2.78454643596494 -5.86909837453856E-01 -2.20717404195451E-02 1.89871931695850E-02 -1.40331888258367E-02 2.92024535541032E-01 1.40750303606579E-01 -3.10757303396992E-02 3.19972376449266E-01 -9.07626658606030E-03 5.77152571047605E-01 - 2.31015272265152 7.94614421957555E-01 -4.13325561255124E-02 -3.46440356272209E-03 -4.07838535079282E-02 -2.58499993832727E-01 -2.58890255240101E-01 2.14689769288360E-01 -4.47394358560303E-01 -9.06869988543771E-03 -3.13373403570770E-01 - 0.77252778393451 -1.53752885733886E-01 -2.23245499034678E-02 -6.54319900152799E-02 -6.63849904125145E-02 -4.37493060607230E-01 2.37413528571581E-01 -5.55805764226161E-01 1.39818952385583E-01 -3.18350605690266E-02 4.16753870037777E-01 - 0.29118526657085 1.74940713221195E-02 7.73993398063717E-01 -4.37869287327685E-01 4.53237863106216E-01 6.08499690929753E-01 4.13302251365796E-01 -4.31491827408783E-01 6.62573131956890E-01 4.20857450894129E-01 5.30099651119792E-01 - 0.09230854535884 1.30972155025773E-02 9.45584908247347E-02 7.91246153661287E-01 5.95961720457875E-01 2.54214047617985E-01 3.68180530819632E-01 6.53712278690763E-01 -2.12487640241733E-02 7.33683018101340E-01 3.25934207192338E-01 - 0.02981357641677 -2.68954645011705E-03 -6.23938285503719E-01 -4.21362255805500E-01 6.58132089438096E-01 -4.70746842669306E-01 7.41905890237367E-01 1.74635660642659E-01 -4.88315432510488E-01 5.32362793555689E-01 8.81446761904714E-02 - -Ba TZVPP-MOLOPT-PBE-GTH-q10 TZVPP-MOLOPT-GGA-GTH-q10 - 2 - 1 0 1 4 2 1 - 5.33444210103687 -6.54061156366312E-01 -8.89170923537385E-02 -3.43597376356753E-01 - 5.01838165397801 7.50023405199508E-01 2.60637220753059E-02 4.71734046189968E-01 - 2.74618803539554 -9.81788970228469E-02 7.55402212701563E-01 -2.40874353700131E-01 - 0.64889304949651 5.45889778934122E-03 -6.48677061506355E-01 7.75491701022997E-01 - 1 0 3 7 4 3 3 1 - 9.85641145103764 1.12554825116804E-01 -1.32944707441589E-02 -2.71160598833198E-02 2.30761677395572E-02 -8.81911467310826E-02 7.06743789806658E-01 -5.12482558635603E-01 4.12768762994133E-03 9.68988186828631E-03 -4.15882167985851E-03 1.26079265194327E-01 - 2.74044291173891 4.26773768545989E-01 3.93506390597846E-01 4.13705111917280E-01 3.45630432287289E-01 -1.79136351822434E-02 2.52943960269132E-01 -1.03314508574752E-01 3.97191470957339E-02 -1.81351343665444E-02 -4.19448068492648E-03 2.85505045189898E-01 - 1.47306767875832 -4.90264475601874E-02 -1.24789810727495E-01 -2.70869378710089E-01 -1.99684360295211E-01 -5.90554562067422E-02 -2.00194256256583E-01 5.37005495064011E-02 -3.02785299742038E-01 -1.00604546386138E-01 1.07306920474408E-01 2.05808128140447E-01 - 0.54778704477577 7.48683148855918E-01 -4.67652827929044E-01 -4.06674724047662E-01 1.82899541970117E-01 -3.60069695410193E-01 -3.56395182514868E-01 -1.58321685690380E-01 8.09481146554354E-01 2.19334684060197E-01 -3.46540215257339E-02 4.68777213837857E-01 - 0.30295692771128 3.80094502195995E-01 6.59404511672499E-01 -1.08592844096745E-01 -1.50731950792488E-01 8.99078367223150E-01 3.83570992266088E-02 8.74141124721915E-02 -3.52031234523018E-01 3.82452560091525E-01 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-4.01051432711175E-01 8.09534679149499E-01 -3.82274106955157E-01 1.42240646704100E-01 9.08983862437108E-02 4.39996616669870E-01 -4.66318214111970E-01 -1.07542193774771E-01 3.92523895244361E-01 - 0.12166501502563 -2.83280267873329E-01 6.08360232601898E-01 7.13999583711963E-01 1.35661308784925E-01 4.51049504386209E-02 2.12066385217373E-01 7.41849625759102E-01 3.85203365275604E-01 -3.63138034362870E-01 8.63941591433040E-01 2.88997911113402E-01 9.17578916308797E-01 2.09665784480759E-01 - 0.03668075564442 -5.64455903776694E-02 1.69893816063469E-01 -3.14228862700556E-01 4.36921204784797E-01 8.21226869140916E-01 -1.69754494267953E-01 2.20223081159769E-01 4.09250845308114E-01 8.37021868158501E-01 -3.16038459912979E-02 8.32358469394285E-01 1.33206405101386E-01 -2.43756320367863E-01 - 0.01606840985346 2.06549338994564E-02 -2.18384545567515E-01 6.42064527224189E-02 8.86910573479564E-01 -3.95454302633778E-01 -1.19098765306893E-01 -3.11661204057977E-01 7.80933615406999E-01 -2.99855871414124E-01 -1.02534717773565E-02 1.68511735611723E-02 -2.43105725383465E-02 4.39981382190037E-02 - -############################################################################################################################# -# Lanthanides ... -############################################################################################################################# - -############################################################################################################################# -# Hafnium -############################################################################################################################# -Hf SVP-MOLOPT-PBE-GTH-q12 SVP-MOLOPT-GGA-GTH-q12 - 1 - 1 0 3 7 6 3 2 1 - 13.95421964772037 1.00368339983139E-01 -3.06810024687265E-01 -7.63243301636379E-01 1.77080034367385E-02 -1.38679970488331E-01 3.38135095295185E-02 1.24863549129557E-01 2.09947737562980E-03 6.72492044826411E-02 7.22084912691943E-02 -2.76114374845089E-02 -5.20553485005910E-02 - 9.57287863929891 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3.18921263819380E-01 -6.96523262021675E-01 9.86597998934951E-01 - 1 0 4 6 4 3 3 2 1 - 7.42657549593530 3.22528011385650E-01 7.48086631322989E-02 2.16190171348754E-01 -7.50561521935056E-02 -1.06293183463304E-01 -7.70649715250001E-02 2.52760038758402E-02 4.68378632771692E-03 -1.43517933154460E-01 2.88721423719681E-01 7.63098704059963E-02 5.29626811882920E-02 -3.28886800069801E-03 - 6.04718792355793 5.92774090558061E-01 -8.49637435439242E-02 -5.01045154324582E-01 9.49822075462141E-02 1.30232849808916E-03 4.21022906822487E-02 -6.84074678561285E-03 -4.55955865472932E-02 1.73310636776418E-01 -3.17284709918445E-01 2.52324370000007E-01 -9.16829610365019E-02 1.24686736396199E-02 - 1.06304723974552 4.68964292765503E-01 -1.40286390141204E-01 -3.32489491244100E-01 1.88521616145372E-01 7.03119940510018E-01 -4.11496817562107E-01 1.08442164612295E-01 5.25185761830421E-01 -4.83705271226729E-01 3.66964060716280E-01 8.74292006180389E-01 6.90973319653213E-02 2.26059210495947E-01 - 0.44168294944269 4.62478036387246E-01 5.22181098185249E-01 3.29618244982296E-01 -5.41703608063079E-01 -1.44946028124374E-01 5.91032042551784E-01 -4.02096350952499E-01 8.06564589025329E-01 3.04214242815002E-01 -4.31487493597888E-01 1.91145719340667E-01 8.23988885582116E-01 7.74808361178083E-01 - 0.15247154353381 2.93659136258439E-01 -7.26775884267827E-01 5.89020069182639E-01 1.05693255273442E-02 5.33082278089888E-01 6.88214938974774E-01 4.13074455225929E-01 2.36087754343391E-01 4.26516328871554E-01 6.82322456378072E-01 -3.58956054910279E-01 5.50983428212306E-01 5.46531472377615E-01 - 0.05252818653131 1.56669809143237E-01 4.08201261253900E-01 3.68881379344582E-01 8.10092615003265E-01 -4.34898086986331E-01 2.80835237644028E-04 8.09470594732243E-01 -1.25678781753889E-01 6.64027674351851E-01 1.71937020070357E-01 2.71397961078810E-02 -3.83969535869565E-02 -2.22949101868972E-01 - -W QZVPP-MOLOPT-PBE-GTH-q14 QZVPP-MOLOPT-GGA-GTH-q14 - 2 - 1 0 2 6 2 1 1 - 22.09482307999387 3.52229446687622E-01 -1.73180613304835E-02 9.32278956238883E-02 -5.75767768071791E-02 - 18.88042730181024 -3.76547197053125E-01 1.52253417669166E-01 -2.05166041406913E-01 1.04587493395479E-01 - 13.17541772806692 8.04058889757034E-01 -9.13601532573512E-02 2.70574810773026E-01 -8.73796599764682E-02 - 10.10621166916935 -2.41416070962132E-01 -4.63397726543075E-02 -1.67062866965029E-01 4.99007141728589E-02 - 4.25719125888374 1.15240061079389E-01 9.77452126949622E-01 -9.79805164608527E-02 -1.23975990443294E-01 - 0.88766534174001 -1.26783027586022E-01 -1.03015867460368E-01 9.15693476869629E-01 9.79923996307258E-01 - 1 0 4 6 5 4 3 3 2 - 1.67075098234493 3.21060996213078E-01 -1.32048468362519E-01 -7.37373089763362E-03 -1.90619331202814E-01 -1.02040687623332E-01 2.99927555560241E-01 1.25912960623271E-02 -2.17551568212036E-01 4.06099885848754E-01 1.95603461883326E-01 5.72378180191410E-02 1.80143497719122E-01 5.22326493511177E-02 -4.15505970126788E-02 -5.44697942959668E-02 -1.11771792524564E-01 3.37420426397365E-02 - 1.00322700036031 9.11518873703356E-01 -2.23898651675136E-01 2.73807213214903E-03 8.16855134781625E-02 8.92908319886849E-03 -8.38450137217931E-01 -2.92957442946293E-01 -2.14648150902240E-02 2.13552591028144E-01 -2.82858755418715E-01 3.65744749017274E-02 -4.70993166899993E-01 9.68483623974190E-01 9.24682869729989E-02 4.86561939238710E-02 2.99805901791441E-01 2.17377762553207E-01 - 0.56332546050951 2.28635749278987E-01 8.66811041169359E-01 4.29064245681609E-01 -8.88144763166477E-02 -6.20710154121145E-02 4.29457061958708E-01 -3.20854149380305E-01 -5.47755055803493E-02 3.94834362936621E-02 8.93282249548953E-01 1.71722903500622E-01 -6.09717574745813E-02 -8.71704767873592E-02 9.89041655846506E-01 -8.33413848774971E-02 8.83512450257988E-01 -2.67102844581457E-01 - 0.24267678392418 -1.07387681689671E-01 -4.16586702393334E-01 8.25227671257199E-01 -3.51388382863187E-01 -4.06664823904542E-02 -1.41049629821279E-01 8.72506637550693E-01 -2.33887400934178E-01 -5.15785984262147E-02 -1.32579109271391E-01 9.64764719390539E-01 1.00284573343195E-01 -6.21682024900670E-02 5.74949866457279E-02 9.69070474176772E-01 3.21745780835164E-01 7.39199974487629E-01 - 0.10113365378891 -1.98272587359817E-02 -7.07838207680475E-02 3.62904706767143E-01 8.49929480818239E-01 3.09287190504778E-01 4.11889227127898E-02 1.97499160904479E-01 9.45108165738583E-01 1.21050803794403E-01 -7.74192885589788E-02 -1.18911525722863E-01 8.43271549659686E-01 -1.04403797059944E-01 -8.43029594333485E-02 -2.09576382545879E-01 1.03241314240922E-01 -5.72592689665964E-01 - 0.04087028193449 4.30539124494229E-02 5.01635803605096E-02 -5.60488048846248E-02 -3.21325097496342E-01 9.42519405417173E-01 3.19364262516167E-02 1.03905050807418E-01 -3.57415669571140E-02 8.77841433814989E-01 -2.45369244948959E-01 1.44867075821050E-01 1.44333986425313E-01 1.92217299353797E-01 -3.32731773949660E-02 -6.85564426344291E-02 -5.33865285870032E-02 7.73657726707293E-02 - -############################################################################################################################# -# Rhenium -############################################################################################################################# -Re SVP-MOLOPT-PBE-GTH-q15 SVP-MOLOPT-GGA-GTH-q15 - 1 - 1 0 3 7 6 3 2 1 - 10.23993106325793 7.65811477299860E-03 1.56791606434276E-01 -2.42458365850506E-02 4.26734875735696E-02 3.28775316670078E-01 -2.56377544177131E-01 2.06682085027361E-02 1.43063507802307E-02 7.58406789867778E-02 5.22463443422603E-03 -1.27605644599737E-02 3.32059863413769E-03 - 4.56276296359565 1.19108080748086E-01 7.11776555565577E-01 -3.08052517570523E-01 3.02617943147559E-02 4.61901631954109E-03 -5.45071875715407E-01 -2.00717954805799E-01 2.79269234476288E-02 -1.03944475025390E-01 -8.20143137012276E-02 4.25376610828895E-02 -7.10180323551136E-03 - 1.61081090372052 -3.01727956709936E-01 6.09385716932996E-01 1.97332728858762E-01 -1.10863744952693E-01 3.02256343887147E-01 6.28019969961454E-01 2.10823630753436E-01 1.13004638665584E-01 5.56329597619161E-01 2.65535154570153E-01 -1.12060698864363E-01 4.37197064945463E-02 - 0.74458898271374 6.40572031877762E-01 -2.66978368002389E-02 4.07834194460370E-01 3.29894425907005E-01 5.24280455485650E-01 3.66491705912839E-03 6.25585313644712E-01 -7.31063085723871E-01 1.18502682497344E-01 6.94080440414406E-01 -1.14296903535585E-01 4.30372578228269E-01 - 0.36611369579052 -6.30849878652114E-01 -2.40802214737627E-01 1.48805382006628E-01 -2.12141310549383E-03 5.48276213751720E-01 -3.90742295489652E-01 4.72924665485806E-01 2.01404956827085E-01 -7.62352606238556E-01 6.11624729947498E-01 -2.11809979122953E-01 8.93838745561186E-01 - 0.14345260535207 2.88558155253554E-01 -1.52197227549970E-01 -3.87022845329054E-01 -7.60455604958952E-01 3.92109204300973E-01 8.21888237769042E-02 4.74163956378611E-01 4.77183800669062E-01 1.90269065292867E-01 2.58594655088157E-01 9.31027457898485E-01 -8.74860120985197E-02 - 0.04934659938486 -5.60798728203934E-02 -1.24808244562466E-01 -7.26166045237612E-01 5.45751653746154E-01 2.67020837668147E-01 2.88634971235298E-01 2.73847298855350E-01 4.28396773272821E-01 2.06190244992865E-01 5.81150076852753E-03 2.46436073616437E-01 7.87722273990041E-02 - -Re TZVPP-MOLOPT-PBE-GTH-q15 TZVPP-MOLOPT-GGA-GTH-q15 - 2 - 1 0 1 5 2 1 - 29.75548605665480 5.66356960792750E-01 2.87587217111947E-01 1.20899714560630E-01 - 26.62671282611858 -2.71956749407320E-01 -1.04175578002252E-02 -1.64923181460665E-01 - 12.47331906576578 -1.75161230426377E-01 -3.50679696236652E-01 1.75779042183806E-01 - 3.47360027701395 -5.54886211269918E-02 8.58981915625921E-01 1.84258256849444E-01 - 1.71299056481826 7.55988674316187E-01 -2.37400266045086E-01 -9.45163597663282E-01 - 1 0 4 6 4 3 3 2 1 - 5.53764186839188 -3.54598418426465E-01 4.23584763267011E-01 -1.89739491858356E-01 4.64418929690516E-01 -1.88453506038964E-01 6.18682898523920E-02 -6.90125754371766E-02 -4.83696230111033E-02 7.18983484744854E-03 -9.70822882022611E-03 7.25230042440603E-02 -5.10117297737916E-02 -1.10658948231743E-02 - 1.41046257271880 2.07794311325311E-01 -3.62190626847064E-01 2.53302886659358E-01 -4.43942172901607E-01 4.56102402989291E-01 -2.64779087402039E-01 7.43094583488097E-01 2.44884497428361E-01 -8.28713004744832E-02 7.89718339208997E-02 1.53389558498905E-01 -7.55748876208642E-02 1.38699416358778E-01 - 0.69272115363826 6.14610249287760E-01 1.88850257356736E-01 -7.48033588562868E-01 -1.35261575190171E-01 5.87873946998312E-01 -5.88414973192537E-01 -4.59058315308099E-01 6.23767004826526E-01 -2.22778778926735E-01 6.96487780906346E-01 7.21905465999399E-01 9.21339604072738E-02 -3.41240670944069E-02 - 0.28330754587080 3.63041768974949E-01 5.82714822047585E-01 4.46837111485644E-01 5.92660985652414E-02 5.51493813539174E-01 6.82807690215710E-01 -2.49546130529667E-01 7.10598246812318E-01 -5.96559818103819E-02 -6.71559993764571E-01 3.73042632942001E-01 7.79228502650119E-01 7.72477978410340E-01 - 0.11563018260818 5.65857729888490E-01 -2.14061679385723E-01 2.99255164841079E-01 5.92883117802657E-01 3.26266942003587E-01 3.17569063492049E-01 1.88567620984369E-01 2.03567543312483E-01 9.58263183466253E-01 1.55111172720416E-01 5.57551083876804E-01 -6.13162814321602E-01 -6.18056784173788E-01 - 0.04091169112587 -3.66255485380110E-02 -5.18025590133414E-01 -2.25976249495896E-01 4.62506053286923E-01 -1.62650752623384E-02 1.12941210384781E-01 3.66718077850868E-01 4.70858058840231E-02 1.47047966799301E-01 -1.83089239609337E-01 6.36696431735088E-03 -5.64596467543349E-03 2.75526827416776E-02 - -Re QZVPP-MOLOPT-PBE-GTH-q15 QZVPP-MOLOPT-GGA-GTH-q15 - 2 - 1 0 2 6 2 1 1 - 23.78963642996315 2.32126507015005E-01 2.14378078938470E-01 3.38124501556079E-02 8.01387827860994E-03 - 17.94094079348497 -3.87470715391866E-01 -1.15868411459843E-01 -2.57378063123379E-01 -7.44521197789760E-02 - 13.65056175510237 7.44957665692405E-01 3.10983531708169E-01 4.96276653689873E-01 1.55644365661583E-01 - 9.00333262154237 -2.62272469035238E-01 -1.59039121360601E-01 -2.87153016904439E-01 -1.11519112754299E-01 - 4.26476762795789 -3.92805241530490E-01 8.97247608362506E-01 -6.18203718975921E-01 -5.22271076789957E-01 - 2.11275272382454 1.33936552117726E-01 -1.16443465541646E-01 4.70839718552645E-01 8.27625459306508E-01 - 1 0 4 6 5 4 3 4 2 - 0.98184251704565 5.78201523621901E-01 4.59008552684578E-02 5.91547226069291E-01 -4.07638556264507E-01 3.63539417519692E-01 2.49607814162922E-02 -7.77438942824658E-02 -1.46467369933868E-01 6.81432338232048E-01 -8.86568312644113E-02 5.50268165126457E-01 -1.72996256884760E-03 4.01173742387981E-01 1.79458144017465E-01 4.31952341761646E-01 -1.04992120259046E-01 -9.59551791383233E-02 3.69536830630579E-01 - 0.54759035886974 2.39904276803474E-01 -3.14954575028739E-01 4.46342911705818E-01 7.25023520696545E-01 -1.49636940039958E-01 -1.05625144383694E-01 -6.12036451628929E-01 -2.86877326976492E-02 5.14404229472225E-01 -1.13001853199337E-01 6.54709689872479E-01 -3.98686848312947E-01 6.25419865530412E-01 -5.00804378476352E-01 3.97451691478377E-01 1.40938923478246E-01 4.07437014972078E-01 -6.27758535624407E-02 - 0.35216956610987 -1.34782491291980E-01 7.37691633493245E-01 3.08383394346209E-01 -9.57408998076398E-02 -3.25590235666777E-01 6.67516748705093E-01 4.93495379769507E-01 -2.93270078648675E-01 2.95377639581693E-01 -2.41839515142778E-01 2.51266240786584E-01 8.91111454903670E-01 4.33057373394828E-04 7.16944483643022E-01 4.96227689194503E-01 -1.61182110312619E-01 -7.78307719417391E-01 2.49581347031151E-01 - 0.23878350718968 -3.71694330810113E-01 -5.86291452589976E-01 2.70726651268373E-01 -5.04840838282078E-01 -2.11711970126870E-01 -7.05060489079355E-01 5.92006650211542E-01 -5.76786639360705E-02 3.14733058822710E-01 -1.47246043311458E-01 3.72112681050477E-01 -3.57714712541093E-02 -6.11522466668218E-01 -4.38961405516750E-01 5.86016126743743E-01 -2.86459006564610E-01 4.14373180915795E-01 8.11533497020155E-01 - 0.11462973343939 -6.67572566391386E-01 1.01564041559732E-01 4.85231767649662E-01 2.00541327109493E-01 3.56174578719848E-01 2.11909240788630E-01 1.30124125498411E-01 7.94683524289147E-01 2.90234724609453E-01 9.40727772872732E-01 2.57079136944667E-01 1.88266361048556E-01 -2.63031152638188E-01 9.61626534944948E-02 2.53122157195145E-01 9.00006312097236E-01 2.16966855523596E-01 -3.71499050727798E-01 - 0.04180038395945 -7.84398440786449E-02 2.13274262429301E-02 -2.16810466877890E-01 6.26441227188170E-02 7.53496242659585E-01 -2.50171715179953E-02 9.17900702363772E-02 5.06821716638756E-01 -2.22982838535749E-02 -1.19306564925007E-01 2.94603907922913E-02 1.01204536919624E-01 6.90240406054240E-02 -3.23416907136879E-02 4.14931391609326E-02 2.25971408790190E-01 -1.56533339708947E-02 2.47530352424141E-02 - -############################################################################################################################# -# Osmium -############################################################################################################################# -Os SVP-MOLOPT-PBE-GTH-q16 SVP-MOLOPT-GGA-GTH-q16 - 1 - 1 0 3 7 6 3 2 1 - 11.03284861894826 4.15159652670825E-01 -5.09728925235150E-01 -5.10838460706690E-01 -1.05417149314037E-01 -7.67620462595937E-02 -5.80049188524038E-03 2.73642517601530E-02 -1.07353858995514E-02 5.73243006710628E-03 2.21144319025159E-03 -9.61893868584821E-03 2.43138416480762E-03 - 4.54645040767267 -3.35693767741211E-02 7.34670321367977E-01 -2.49467469852163E-01 2.86898068435536E-01 7.74193168616006E-02 5.67429424639665E-02 -2.50685735073678E-01 7.88943459407317E-02 -5.45156156766528E-02 -8.54643064911575E-02 3.13498169672268E-02 -8.43467007921066E-03 - 1.45578005998397 8.03971656096521E-01 2.41297305202311E-01 2.50191567750102E-01 1.69834824105575E-01 -3.90978752022768E-01 -1.39197401289849E-01 5.12830691145434E-01 -2.03766819991840E-01 1.19344040472945E-01 4.79704049621641E-01 -1.18553648512891E-01 1.23406712330188E-01 - 0.68330036659163 -6.26533194441398E-02 6.30599316114706E-02 4.38150580687543E-01 -5.08012665137949E-01 -3.81274518175488E-01 5.05725661310503E-01 5.41596967871512E-01 -5.01045796196464E-01 -4.96105744661083E-01 6.26874827568510E-01 1.13080457031907E-01 2.29873987456539E-01 - 0.45898035551360 -2.02784508196329E-01 -1.50000930617293E-01 4.51097791441037E-01 9.07665826875837E-02 -1.22751889894682E-01 -7.21421061117070E-01 3.88040483274976E-01 -1.28014909901379E-02 8.12316940299395E-01 5.45427525471644E-01 -3.96452692389359E-01 9.29097275008340E-01 - 0.19296571651652 1.16629850763306E-01 -3.06369555696938E-01 4.18691970508711E-01 6.15043287941877E-01 3.46577713845849E-01 4.26709251144505E-01 3.71227835513602E-01 6.32406629809438E-01 -2.66990043452607E-01 2.65540478710519E-01 8.26424221101232E-01 2.61057969476393E-01 - 0.07035175662465 3.48562216311215E-01 1.47893249889774E-01 2.08437311935378E-01 -4.82844870495474E-01 7.44778528611130E-01 -1.38141591510461E-01 3.02819655979377E-01 5.48626105151710E-01 -7.40863159469363E-02 -4.00000724576719E-02 3.63222765160537E-01 2.18784848497981E-02 - -Os TZVPP-MOLOPT-PBE-GTH-q16 TZVPP-MOLOPT-GGA-GTH-q16 - 2 - 1 0 1 5 2 1 - 30.89874504973131 8.14424505601529E-01 -5.82841658116848E-02 2.36692862273004E-02 - 27.03422619148425 -3.56599911516396E-01 1.07055822355040E-01 -1.63412667077105E-02 - 14.03168041081798 3.90273105959075E-01 -1.10597542267726E-01 -7.83093822203012E-02 - 4.43642945685688 2.27596777124995E-01 7.66891016558832E-01 2.40021244424702E-01 - 1.30224112433693 7.37281329586983E-02 -6.20313113903955E-01 -9.67176390723517E-01 - 1 0 4 6 4 3 3 2 1 - 5.86915403853050 -1.84139704355396E-01 4.24737965263857E-01 6.17566636136844E-01 2.40702512943529E-02 -1.20139928046535E-01 1.31263780326473E-02 1.00888380184079E-02 -5.36976877065129E-02 -4.28503742678786E-03 8.66742483895655E-03 4.06859305570953E-03 -3.54519401750851E-03 -1.11033712695013E-02 - 1.33559215069342 3.41083417302898E-01 -1.60432921308551E-01 -4.41032886742975E-01 9.02610666648272E-02 7.80397597456685E-02 -3.42166633308286E-02 -4.61770714128795E-04 4.48689544887103E-01 -2.38929666552320E-02 -5.39328349295078E-04 1.90602754599347E-01 -9.02788845271781E-02 1.59197830683099E-01 - 0.60361869716252 5.61703202942822E-01 5.29390532227828E-01 -2.16957298664481E-01 -4.74066495722546E-01 4.53329669548676E-01 -7.48083903576944E-01 2.94552630759162E-03 6.04477694217216E-01 -6.24129675113011E-01 -7.84186324752523E-02 2.51986404732948E-01 7.18869490453053E-01 -8.97332190531007E-02 - 0.46738261645726 1.22270288815661E-01 -1.65093171600124E-01 -1.52503981786995E-01 5.95272779855681E-01 3.43136106137111E-01 6.43249246325537E-01 -7.95090154548705E-02 4.01318692011584E-01 6.91649432660995E-01 3.73361528355931E-01 7.20777373753562E-01 -5.62244508956990E-01 8.33236228332703E-01 - 0.21405708378347 2.46191311664205E-01 -6.96232809168835E-01 3.76114829648569E-01 -4.83390762708122E-01 7.91718084855417E-01 1.37753697577340E-01 -1.78082606642824E-01 5.11306709101590E-01 2.59555356170484E-01 -3.47908868002069E-01 6.14888607525580E-01 3.96154709761939E-01 4.46371144181374E-01 - 0.08330760327418 6.77262133932389E-01 4.01088910261042E-02 4.60772333973657E-01 4.22514151919021E-01 1.71489040677917E-01 7.92572852470347E-02 9.80741672237247E-01 -8.89366319782200E-02 2.53229130679958E-01 -8.56350215543586E-01 5.04862965528403E-02 -4.47925036677229E-02 -2.70094251487731E-01 - -Os QZVPP-MOLOPT-PBE-GTH-q16 QZVPP-MOLOPT-GGA-GTH-q16 - 2 - 1 0 2 6 2 1 1 - 24.06896038528126 6.08201943097496E-01 2.33183644713337E-01 -6.62987496114893E-02 2.74364302601761E-02 - 18.05958670509019 -1.98943653988998E-01 3.95035050692548E-02 3.18486848917053E-01 -1.13148954672631E-01 - 13.98522595444935 6.56879113916726E-01 8.18285071546988E-02 -4.72015650721175E-01 1.52285938971641E-01 - 9.39885557639066 -3.03193047717655E-01 -8.82341279499345E-02 2.64086200854704E-01 -9.24422178070745E-02 - 4.39940278469159 -2.23426082118594E-01 4.64214084764194E-01 1.73993359480489E-01 -1.96280932336240E-02 - 1.35423741871493 1.31058804720353E-01 -8.45037856260734E-01 -7.55881351612756E-01 9.76894428004130E-01 - 1 0 4 6 5 4 3 4 2 - 1.36392648659505 1.17481631891664E-01 1.53020125345078E-01 -2.03118733679281E-02 -3.29428084629255E-01 4.63959991139941E-01 -1.64940335777010E-01 -8.49421798825593E-03 -3.82692255323731E-02 2.24827992612634E-01 -1.93380996683582E-01 -4.25168041283704E-01 4.51234055216768E-01 -2.52888735192889E-03 -9.26366152672699E-02 -1.24770808054089E-01 8.43233635181227E-01 -1.88371762413811E-01 1.53449469440929E-01 - 0.63603832012886 7.17798839948552E-01 -4.41131056293806E-01 3.30958553381442E-01 2.94636369864854E-01 -2.04835152807228E-01 5.73627239660374E-01 -5.65720500593298E-01 -4.60595093224557E-01 -3.02495463429266E-01 -1.08407204285816E-01 3.70737758597438E-01 -6.86570712700037E-01 6.98418536499369E-01 -4.55693715900119E-01 2.78320864598673E-02 -3.00510145592763E-02 7.35894544893784E-01 3.88584818151255E-01 - 0.36352828602842 1.48030863041977E-01 7.28190934908831E-01 4.47840776264461E-01 -1.48522463144746E-01 -4.70475372550319E-01 4.11533062671394E-01 1.41549524911964E-01 7.23283749199408E-01 -2.78057834850634E-01 7.54016009484333E-01 2.62931076190339E-01 1.27270493616911E-01 4.15051895253052E-01 8.46223623107467E-01 2.45701739304519E-01 1.48327369088393E-01 4.06381112419536E-01 3.73114605879590E-01 - 0.19064939146327 -4.52529683435891E-01 -4.92466202842213E-01 4.76756874372819E-01 -4.75364933986133E-01 -2.82140074455608E-01 5.35288033016283E-01 7.33826439341504E-01 -3.64042033534161E-01 2.01008804807591E-01 -4.97025427057969E-01 7.02919727366189E-01 3.98729033215355E-01 2.52507085773602E-01 -2.48097177812078E-01 7.39798330894090E-01 1.10524174660701E-01 -4.27366824822585E-01 7.81529720051709E-01 - 0.10047577255163 -4.53661639068831E-01 8.75020364444212E-02 4.20038391338623E-01 7.16134794837105E-01 1.98230866116043E-01 4.31622528465630E-01 -3.10812901017718E-01 3.51705605416867E-01 5.63198678290086E-01 3.61841406944006E-01 3.23141452620102E-01 3.48601979127763E-01 6.25185225264332E-02 -4.74861610285998E-02 -2.45499278179690E-01 4.69262861713154E-01 2.72326936243050E-01 -2.74660100778493E-01 - 0.03197852008376 1.96106496502351E-01 3.93271840504818E-02 5.34568176567512E-01 -2.09252860701487E-01 6.34458913346303E-01 -3.94427244518507E-02 -1.57308591471519E-01 -8.38141369777745E-02 6.50411729585798E-01 6.59397202037224E-02 -1.18896419931510E-01 -1.68233538716445E-01 -5.21793716735766E-01 -6.21299393874200E-02 5.61886830013948E-01 1.83384126997622E-01 3.20207155897742E-02 3.70351538645893E-03 - -############################################################################################################################# -# Iridium -############################################################################################################################# -Ir SVP-MOLOPT-PBE-GTH-q17 SVP-MOLOPT-GGA-GTH-q17 - 1 - 1 0 3 7 6 3 2 1 - 15.10199299693367 -6.80221756149813E-01 4.67719320841683E-02 -1.44393467418370E-01 -2.35730129035144E-01 -1.83843613790363E-01 -3.00325744706289E-01 1.39731817350699E-01 2.26593802139127E-01 1.18501519221025E-02 2.04104493542779E-01 1.15110843882998E-01 -1.05026988596334E-01 - 13.45844879176765 7.09473374730508E-01 1.82391987045167E-01 -1.35560590679291E-01 -3.40447544642499E-01 -1.91962843141110E-03 -2.72762109852554E-01 -1.43508868233613E-01 -2.73282394064393E-01 -4.18643631988252E-03 -2.41408565341746E-01 -1.23315696560845E-01 1.08542151716657E-01 - 4.98297807191548 -9.93234323936978E-02 9.17318487569259E-01 1.11640784042792E-01 2.63138698645836E-01 2.33728232338252E-01 8.99382214417057E-02 -1.13186605946673E-01 2.56689904515908E-02 6.90247801102692E-02 3.04770224377288E-02 -6.85508320081047E-03 -2.98371062576977E-03 - 1.04457929718199 2.32936030436993E-02 1.28476174881092E-01 7.98267941805756E-01 -2.61065618869147E-01 -4.90190695159082E-01 -1.48728177067956E-01 8.97987277072949E-01 -3.56351442666205E-01 -1.70714891375916E-01 7.89605638071697E-01 6.67905945034959E-02 2.38213112151652E-01 - 0.50590829668728 1.07502618790013E-01 -2.68028100650427E-01 3.48822539368529E-01 6.78696134711082E-01 -3.74772390778611E-02 1.23124520114402E-01 1.13205439165930E-01 1.65654596846101E-01 -4.05384106287770E-01 4.98386200373227E-01 -6.15150071399335E-02 7.01365507626810E-01 - 0.24729521799930 -1.07091030840129E-01 -1.60685435557042E-01 4.06412645934149E-01 -4.24926699177875E-01 7.06694728213053E-01 2.86347510083893E-01 3.07141323171349E-01 8.37670562971238E-01 1.39298067461757E-01 -1.66917781620985E-02 9.11149983964632E-01 6.51604380059327E-01 - 0.05184641665213 2.26463001533104E-02 9.43787176431605E-02 -1.55660137795100E-01 -2.23469014821843E-01 -4.12868083229568E-01 8.41452185320529E-01 1.83130015429923E-01 -1.31123287941860E-01 8.84417225077783E-01 -1.64286114882937E-01 3.64768923484803E-01 6.27032713334600E-02 - -Ir TZVPP-MOLOPT-PBE-GTH-q17 TZVPP-MOLOPT-GGA-GTH-q17 - 2 - 1 0 1 5 2 1 - 30.01608128454462 8.45529299028383E-01 7.09329986000273E-02 -6.00198142026996E-02 - 27.11515948891081 -1.48295170312671E-01 5.47698602354916E-02 1.67884395566746E-01 - 13.83634877664487 5.01771799373662E-01 8.44199339221481E-03 -5.07574979548236E-01 - 4.99222303168837 -3.78137841799129E-03 8.63094078873113E-01 2.33019148191221E-01 - 1.09716912702606 1.06299150876589E-01 -4.96956855150557E-01 8.10112441788859E-01 - 1 0 4 6 4 3 3 2 1 - 6.09611637177855 3.64837853469705E-01 3.09951972262499E-01 1.01106266963673E-01 7.89485618306838E-04 -1.60596975690496E-01 1.29842849146786E-02 5.25389102272802E-02 -2.04451437936083E-02 -4.06724644745181E-02 -6.29301479381821E-02 -4.54014993533194E-02 1.10848656804569E-02 3.42919836901272E-03 - 1.39514661393736 3.11901193770393E-01 -5.37380260133121E-01 -2.71203941480662E-01 -1.01424682721867E-01 4.63989768129256E-01 -4.04211694279242E-02 -5.63791368721822E-02 3.88111146711181E-01 5.02043955797884E-02 2.74855731901550E-01 -9.56836178460429E-02 1.37260457713004E-01 9.89403785688479E-02 - 0.70556238324367 6.75377419458278E-01 3.01410996601344E-01 -4.73894136460477E-01 -2.45540688587770E-01 4.94766574964519E-01 -6.80984905837507E-01 -5.75296702445238E-02 5.81696778376705E-01 -4.34064782460981E-01 5.42915606262834E-01 8.67577004888620E-01 6.94135627951496E-02 1.60260703898010E-01 - 0.41763528969085 2.05029961091789E-01 5.27680867699791E-01 4.04960642074521E-01 3.40505611622995E-01 2.07056639103897E-01 6.47235895132479E-01 -2.95282399353707E-01 6.81949155116809E-01 4.41320743509451E-01 -5.34559832960864E-01 3.43238416519443E-01 5.81098391163574E-01 7.68090170552053E-01 - 0.17799092209317 5.17966442220275E-01 -4.85922455908704E-01 5.94875939114414E-01 1.49520276056723E-01 6.67326534152547E-01 2.94224151945402E-01 -4.30246670717718E-02 -8.00595068958405E-03 7.24849823769555E-01 5.22813369919800E-01 -3.03559117317361E-01 7.98785152428393E-01 6.11870419985098E-01 - 0.04454704169644 5.61231420580539E-02 -9.86707187816136E-02 -4.16869029513752E-01 8.89450277528903E-01 1.61031014985476E-01 1.70220268748710E-01 9.49583369449210E-01 -2.13217838158492E-01 2.95367175316839E-01 2.58164158657931E-01 1.61656244666217E-01 -2.20315648196302E-02 1.29471202161514E-02 - -Ir QZVPP-MOLOPT-PBE-GTH-q17 QZVPP-MOLOPT-GGA-GTH-q17 - 2 - 1 0 2 6 2 1 1 - 23.44810750660176 3.56786600101125E-01 4.97794791295472E-02 7.16929358026674E-02 -1.11651054911189E-01 - 20.60384626453147 -5.58933280061836E-01 9.02391726434019E-02 -3.09148173154478E-01 1.93573306194403E-01 - 15.88347526331480 6.28260115425787E-01 -1.32371603989951E-01 4.37080678852776E-01 -9.22058793832522E-02 - 8.08371804939248 -3.67275097429138E-01 -1.43274156407007E-02 -3.96179656042438E-01 -1.85879963912320E-03 - 4.65498388038248 1.49159329866592E-01 9.34531404916114E-01 -5.48880607399132E-02 -2.83610090908218E-02 - 1.67437451500513 9.19055760818759E-02 -3.13532186580463E-01 7.40457285122611E-01 9.69924580006404E-01 - 1 0 4 6 5 4 3 4 2 - 2.39148875248974 2.80781777515031E-01 -1.13803543730776E-01 -1.71434606664915E-01 1.24566988525993E-01 9.20318514753373E-02 -1.67573895184008E-01 -2.39828921877444E-02 6.93352806342682E-02 -1.68950213173379E-02 -7.86975451400384E-02 5.37851922267367E-02 -3.18298206841464E-02 4.33504108522029E-01 2.26915915029278E-02 -7.60762179330902E-02 6.03675824859490E-03 2.46225598315332E-01 2.93519185534326E-02 - 0.96656574658981 8.47074134540235E-01 -3.74875498630982E-01 -5.32818460848960E-02 -1.93330953590728E-01 -1.69145271821913E-01 4.32704485019415E-01 -2.24955958151804E-01 -2.99790418227823E-01 -1.89473557846176E-01 -5.25820730794723E-01 -4.48615559034656E-01 -3.81332914314786E-02 8.33869742941417E-01 -2.04666965289064E-01 -1.47642927766060E-01 -2.14268046061320E-01 9.07520946270142E-01 -3.18399983905194E-01 - 0.85709256665834 3.96976195963635E-01 8.73812476603224E-01 2.57403566885367E-01 1.49998491324624E-03 -1.02948003714103E-01 8.70305647813855E-01 1.50265410998031E-01 -1.43613272754617E-02 7.90913623770903E-02 8.35306126906391E-01 -1.40429628363989E-01 3.35831535949679E-02 1.76908286814840E-01 9.67530033275574E-01 -1.19548560826706E-01 5.58242674066246E-02 3.07924333219976E-01 9.25531413211798E-01 - 0.22400177636446 -4.74385920587921E-02 -2.74581438399093E-01 9.34252955960519E-01 -8.96742704102963E-02 -1.02328846827988E-01 -4.56636071339536E-02 8.82739940748357E-01 -1.61908155695419E-01 3.28439060595851E-01 -1.32370454382285E-01 8.78110882229241E-01 4.53743159622260E-02 1.75378361705337E-01 8.92334578115185E-02 9.73238187433211E-01 2.60478052436013E-02 6.17794495439268E-03 -1.69749368723088E-01 - 0.05458934462326 1.97598692110066E-01 -7.04657732346217E-02 1.57302737108740E-01 8.11693633836316E-01 4.83317985886767E-01 1.57077211717206E-01 7.15418979821387E-02 9.36929044540675E-01 3.06338700244642E-02 -4.46825483561985E-02 -5.09574772751421E-02 9.97151904013116E-01 1.52694583248246E-01 -9.84817302073875E-02 -5.79618767412464E-02 9.71959196451119E-01 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2.36681828720139E-01 -7.62300065892526E-02 1.06093712721632E-02 9.02204358153058E-01 -7.90474045788700E-02 -1.42384548993135E-01 2.84892932362482E-01 9.28339481368334E-02 4.07464828580143E-01 - 0.27523638638995 -1.57239655792042E-01 -5.34321588525771E-01 7.08682638619711E-01 -2.71345680620675E-01 -1.32492751784751E-01 8.89927869355964E-01 -4.09186526262013E-01 1.12290391282842E-01 9.39346452291400E-01 2.13049437654028E-01 9.31993386724428E-03 9.94445025089913E-01 8.24674356674328E-01 - 0.08222493356145 -3.42470375824245E-01 1.64005879140652E-01 3.25929348437697E-01 8.53951285979567E-01 2.23212619740502E-02 4.20961329463908E-01 9.06067576379047E-01 9.20457457415872E-02 -2.29779176210136E-01 9.63834471742902E-01 9.58190282475158E-01 -3.74540859084218E-02 1.74297419732147E-01 - -Au QZVPP-MOLOPT-PBE-GTH-q19 QZVPP-MOLOPT-GGA-GTH-q19 - 2 - 1 0 2 5 2 1 1 - 24.13641575932734 3.37049355722337E-01 3.99688921177428E-02 9.37711113580899E-02 -8.60131696281967E-03 - 22.13773726070110 -7.92049139320956E-01 -9.19730269769164E-02 -2.81795748016766E-02 1.08337577037395E-02 - 19.97132365486627 4.93180551455928E-01 6.37435108102009E-02 -1.16203917348295E-01 6.13887183467328E-03 - 5.58138678551960 -1.12202554711706E-01 9.84653101892087E-01 4.22000182414793E-01 -2.14558328160447E-01 - 1.69071511012225 5.69159300186106E-02 -1.27822078435081E-01 -8.93770320537361E-01 9.76593920270914E-01 - 1 0 4 6 5 4 3 4 2 - 2.85108103213158 -2.26135143947867E-02 -9.07014998797018E-02 -2.39686897070397E-01 -1.37108218933271E-01 -3.17755974069286E-03 -2.86419722387698E-02 3.72139185463282E-02 -1.51329775008199E-01 -2.33995922461117E-01 7.06443094101319E-02 2.26569015109434E-02 -9.08371810649810E-03 3.20013884710588E-01 8.08553641728453E-04 -1.09285024394452E-01 -2.30319446842923E-02 3.46012718842380E-01 1.36858025549889E-01 - 1.54212555495902 9.56431525496995E-01 -2.16292924136846E-01 -1.02808368952906E-01 1.48104637833700E-01 7.71157194857190E-02 4.35634349485645E-02 -2.79800754372669E-01 3.74527956661834E-01 3.26687108823322E-01 -9.55884341607435E-02 4.32490812100048E-02 1.69406539496152E-02 9.29995550182844E-01 -7.06127304267406E-02 5.34252680873465E-02 9.16525961602102E-02 9.34508054431030E-01 -3.14096072616550E-03 - 0.78824578054904 2.44368558981134E-01 9.39284716192392E-01 1.88596590642859E-01 -5.23922014656966E-02 -4.04576781978489E-02 9.42956426393923E-01 2.71309817076784E-02 -2.75587896353440E-01 -1.12221064678998E-01 9.86745546675221E-01 4.94683783505747E-02 -5.68358784685678E-02 6.60536294239241E-02 9.94831555336686E-01 7.36029633816257E-02 -1.42494286299358E-02 -3.55634976090445E-02 8.99432614574454E-01 - 0.33662586823849 1.32060081305788E-01 -2.36861099725726E-01 7.23740323403002E-01 -4.91195644534868E-01 -3.91444195511032E-01 -2.12187148511983E-01 7.51630819191588E-01 -3.15585377913363E-01 -1.50700358827169E-01 -5.33295678292906E-02 9.88749376503461E-01 -1.30164272760727E-01 1.34266850238358E-02 -6.89049331352936E-02 9.66904268675369E-01 -2.04572270690313E-02 7.04464783963156E-03 -4.86988526034333E-02 - 0.12978938990059 -8.69946461072184E-02 -7.47954218830049E-02 5.55022949509589E-01 7.78167432086729E-01 1.21421264640054E-01 2.47032202530801E-01 5.56862563538549E-01 7.53550596518814E-01 4.94983599003432E-02 6.79727000179552E-02 1.28286072502694E-01 9.67456420246192E-01 -8.10469696509521E-02 1.89562371889472E-02 1.92281371934968E-02 9.94843892207788E-01 6.52809900108067E-02 -3.27981214068177E-01 - 0.04186831297705 -1.85468538575043E-03 -3.22070662641742E-02 2.54089406394859E-01 -3.31215483044187E-01 9.07983790323960E-01 4.54614936324361E-02 2.11058685964706E-01 -3.05690673707235E-01 8.94855959391835E-01 6.88558506351711E-02 -3.29608160947070E-02 -2.08531820710706E-01 -1.46926584089276E-01 -1.47015750971245E-02 2.10977586278164E-01 -2.70816713364982E-02 3.73349369983362E-02 2.49675253122007E-01 - -############################################################################################################################# -# Mercury -############################################################################################################################# -Hg SVP-MOLOPT-PBE-GTH-q20 SVP-MOLOPT-GGA-GTH-q20 - 1 - 1 0 3 7 6 3 2 1 - 26.84808897179923 -3.68984446505062E-01 -6.43072085965215E-01 5.78956644595303E-02 -2.74902374491358E-01 -1.94275686358521E-01 -2.96534268925942E-01 -6.06443770918087E-03 -4.95590832047167E-02 -2.31491284592727E-02 5.94408110593215E-03 -7.26893976438805E-03 8.25313609187024E-04 - 9.90724298241389 8.38589018866827E-01 -1.06513151465598E-01 8.83655001066295E-02 -1.92259118049108E-01 1.78770847892771E-01 2.80741510526041E-02 6.48879324334832E-02 9.37905354191774E-02 5.22773333397530E-02 -1.45187045243078E-02 3.85391341769445E-02 3.73408308757166E-03 - 5.55738731369981 -2.01241854512652E-01 6.40578782131882E-01 -4.44333145279550E-01 -1.60945800083140E-01 -5.25002770042928E-03 -1.54228384456634E-01 -2.88471465303841E-01 -9.19845408210021E-02 -6.21601910284271E-02 -9.20181185466372E-02 -6.99848018750145E-02 -3.47255001643021E-02 - 2.59227725983183 -1.87793133796061E-02 2.28515899417082E-01 6.00034237791434E-01 5.91676644576965E-01 -3.19229044766826E-01 -1.04790952352545E-01 1.76440431970892E-01 -4.71815956074334E-01 -1.35573660551776E-01 2.37969366371994E-01 6.93851399261194E-02 5.27191953721749E-02 - 1.05194880131539 -5.16346521729980E-04 -3.32690632515098E-01 -5.34014948202428E-01 6.76580846892006E-01 1.79615719656960E-01 2.50968658808028E-01 7.22070157284930E-01 1.57061585526452E-01 -6.24233297758236E-01 7.65370084281241E-01 7.12724290470034E-02 5.33800419863871E-02 - 0.39389428392487 -3.37141746195039E-01 4.14004322301727E-02 3.57835519392715E-01 -1.55167644186415E-01 5.07953375805863E-01 6.39314680543759E-01 4.20299746862630E-01 5.32746524083883E-01 6.14514117214868E-01 5.42302728810214E-01 2.70052094582895E-01 9.28517710484874E-01 - 0.11289783680729 7.81227586139569E-02 -1.24697899384817E-02 -1.34715908745160E-01 -1.72167574009357E-01 -7.33542607542036E-01 6.36241465691687E-01 4.28215573323630E-01 -6.70215323616046E-01 4.55183788375499E-01 -2.34037403119059E-01 9.54327949179249E-01 3.61947004397122E-01 - -Hg TZVPP-MOLOPT-PBE-GTH-q20 TZVPP-MOLOPT-GGA-GTH-q20 - 2 - 1 0 1 5 2 1 - 48.01467717111865 -9.79712791649714E-02 -4.25319647891714E-02 6.29696783861301E-02 - 21.06307986305904 -3.72374918521100E-01 -1.79525723295968E-01 -5.02208196871949E-01 - 15.85359433345057 7.53107640774783E-01 3.17745753024269E-01 6.10691844004105E-01 - 5.32832243822833 -5.19943026225355E-01 4.04729672700688E-01 -2.49565912955210E-01 - 1.48716858267368 1.19275644628078E-01 -8.37372721741559E-01 5.55512442125531E-01 - 1 0 4 6 4 4 3 2 1 - 10.39064938712348 1.29209084590468E-01 -8.75390134594388E-03 2.10929389503354E-01 -3.12831058977840E-02 -2.39264290786522E-01 4.31522152460124E-01 5.91888187089758E-02 -1.38674821667130E-01 6.13149607983652E-02 -3.77512993907689E-02 -2.27281372856255E-02 2.98429345126677E-01 1.35749527086792E-01 3.13447745195464E-02 - 5.25910014717460 -5.62923533507095E-01 -3.59158173326060E-01 -1.90047537208036E-01 3.86274147072179E-02 -1.76637529810332E-01 -3.57104319243904E-01 -3.75286413408137E-02 2.43021543708941E-01 -3.29299546145404E-01 7.30680397163344E-02 6.80331134827674E-02 -2.08837033717500E-02 -9.96917393830308E-02 -6.27302481066483E-02 - 2.80909984559025 6.70518998574066E-01 1.28704956610874E-01 -1.28326132022553E-01 4.67682200978858E-01 7.73566009400712E-01 -4.47738333753997E-01 -1.16991256442061E-02 -1.40647217969892E-01 5.17011208222951E-01 -6.91245705736406E-02 -1.05176683409418E-01 7.83213525488203E-01 4.32093190410347E-01 5.93799435166764E-02 - 1.05704854118428 -1.73010942007435E-01 7.84177318060491E-01 3.33101770001816E-01 -3.17797316413826E-01 3.94313628474576E-01 5.25904040870107E-01 -6.80150221366202E-01 2.30985083325928E-01 7.34763272302795E-01 2.74037844279432E-01 3.82669690353010E-01 -2.13052052791831E-02 4.79131821977209E-02 -1.27231255179352E-02 - 0.40591351234111 2.77856003436294E-01 -4.86798863338989E-01 6.95599670725289E-01 -3.39872571307184E-01 2.45598056558235E-01 3.38125275563089E-01 3.38235271276098E-01 -6.79002172302813E-01 -4.36167127298516E-02 8.85892485247857E-01 -4.54584398516841E-01 -5.40344117126294E-01 7.60344025179986E-01 1.51779418099222E-01 - 0.11769863519811 -3.31194256795800E-01 4.95642046181548E-02 5.55074264394917E-01 7.49862754081845E-01 3.12002833850618E-01 3.08045060701518E-01 6.46485879906437E-01 6.22519176006023E-01 -2.80574787014266E-01 3.58546313875052E-01 7.94172352340835E-01 6.82253157420471E-02 4.52228247835416E-01 9.84051611303630E-01 - -Hg QZVPP-MOLOPT-PBE-GTH-q20 QZVPP-MOLOPT-GGA-GTH-q20 - 2 - 1 0 2 6 2 1 1 - 47.98298002622213 9.27878538476122E-02 3.43639319249678E-02 -6.44992740122457E-03 -1.71462501397440E-03 - 21.06663555523743 -4.79562938948609E-01 -9.34010808719363E-03 1.06640916545189E-02 1.27443730177497E-02 - 15.95659269520529 8.59478516727746E-01 -1.94947133413428E-03 5.74875622780063E-02 -5.41670103628050E-03 - 5.76859217459475 1.15793221074896E-02 9.14045581747572E-01 -5.26297531867691E-01 -1.82676264982400E-01 - 2.14211940488018 -1.12913507873306E-02 -3.79293653850787E-01 7.92946814427659E-01 5.36922007097278E-01 - 1.08461986398495 -1.49816239926549E-01 1.39230315525590E-01 3.01307340116432E-01 8.23498294396558E-01 - 1 0 4 6 5 4 3 4 2 - 2.68411434875714 -3.47759393144575E-02 -3.85803555655538E-01 -3.60412937457941E-02 -4.17186854088329E-01 -6.42822194749640E-02 -4.59232158475675E-02 -9.22678390917175E-03 -1.05573753696101E-01 1.78466708873617E-01 1.34328190613273E-01 3.00661264066343E-02 9.73643200489015E-03 5.12689196869505E-01 -1.17716477005570E-01 -1.05652198315730E-01 7.61061968647077E-02 6.91065183626423E-01 1.37820188273836E-01 - 1.53383277596996 9.06769511237399E-01 -3.67046507734413E-01 8.28867931209398E-02 3.61920975244617E-02 1.57714254896746E-01 1.42806760679705E-01 -1.00859846450489E-02 1.87952396805291E-01 -5.82528743415194E-02 -4.06151984984194E-01 6.47374399586625E-02 -1.16900564939289E-01 8.43988356982449E-01 4.98524143081519E-03 2.99768105521590E-02 -2.41849564243366E-02 7.04500771960095E-01 -1.76283243027183E-02 - 0.83914050433920 3.74644941954881E-01 7.79704557153914E-01 -3.68011665342859E-01 -1.55891131492456E-01 7.58744289174819E-02 9.47387072698490E-01 2.81552761902942E-01 -6.55305643611754E-02 -2.61197507456908E-02 8.49018824261907E-01 1.56786827839801E-01 1.22825595494666E-01 4.02359393696050E-02 9.82963535298156E-01 1.46186453482703E-02 -5.32996486233723E-02 -1.00638694239087E-01 7.86064599923357E-01 - 0.45665529553485 1.37290473767382E-01 2.52106300892051E-01 6.71221005476505E-01 4.06575679558448E-01 -4.41657370978673E-01 -2.68493847748370E-01 8.32820088191768E-01 -3.39330966621661E-01 -3.31805491678670E-01 -2.96936910050855E-02 8.52745937347232E-01 -5.01982785696903E-01 6.84342887452376E-02 2.51061325570206E-03 9.54656046173582E-01 -6.46090768524159E-02 9.64016980995751E-02 7.12716809893209E-03 - 0.15650463299978 3.82236771710119E-04 -2.04739338427807E-01 -5.93612531003142E-01 7.19898613883274E-01 -1.86409038757550E-01 -8.59495304789824E-02 4.50756018194809E-01 8.12545942985709E-01 3.37453312594727E-01 -1.42536407440027E-01 4.89739972053040E-01 8.28201198798153E-01 2.79014042314578E-02 9.62577111721892E-02 -9.14278735613262E-03 9.50202067023996E-01 -9.14510233210682E-03 6.02131002396491E-01 - 0.06038518856864 -1.31727122152149E-01 5.49317531816040E-02 2.31267688374284E-01 3.41738816196217E-01 8.57570707305162E-01 -2.18804425432994E-02 1.54178125564802E-01 -4.16962120376950E-01 8.60293189898929E-01 2.73797727560836E-01 -5.74639768699435E-02 -1.82344152835645E-01 1.33239519813979E-01 1.03096151937870E-01 -2.76176649939742E-01 -2.89350619750110E-01 8.12558134271889E-02 1.35919851994320E-02 - -############################################################################################################################# -# Thallium -############################################################################################################################# -Tl SVP-MOLOPT-PBE-GTH-q21 SVP-MOLOPT-GGA-GTH-q21 - 2 - 1 0 2 7 1 1 1 - 45.04040734138544 1.22983207690770E-03 -2.23240545922950E-03 -2.44639132148223E-03 - 19.82590028627386 -1.07365311043980E-01 5.75910408620454E-02 1.90467915178167E-02 - 14.66506492822955 2.69116629945991E-01 -1.45437219312086E-01 -1.62421397055921E-02 - 5.83988554686009 -6.16889959639563E-01 -4.16342163011152E-01 -8.65519002777744E-02 - 1.87231671927365 5.69427812766004E-01 -6.47488035621584E-01 5.64565695711020E-01 - 0.78542121557897 4.58427666883170E-01 -5.67995231748458E-01 7.00396951857766E-01 - 0.31287500408888 -3.30187062811542E-02 -2.45613858229078E-01 4.27300692034488E-01 - 1 0 2 4 3 3 1 - 6.66206988143760 3.92191989698758E-01 4.57599035643479E-02 -4.87213863764558E-01 -9.95195868279129E-02 -9.59737055355256E-01 -9.90851601777729E-02 3.92436912304859E-02 - 1.32217365966743 4.48607484785041E-01 -3.62470609098347E-01 -5.84824836553482E-01 6.97939848843808E-01 1.18488396217484E-01 -1.59245159008482E-01 -3.99811613387450E-01 - 0.17024021488591 5.97085495796345E-01 7.44673148222294E-01 2.06423585056840E-01 -5.80040402677176E-01 1.81629666502274E-01 4.42384469424224E-01 4.67060652181546E-01 - 0.05438920185596 5.37052770703775E-01 -5.58554376119597E-01 6.14810430163710E-01 4.08079588432922E-01 -1.78538367826366E-01 8.76994350937996E-01 7.87695977952712E-01 - -Tl TZVPP-MOLOPT-PBE-GTH-q21 TZVPP-MOLOPT-GGA-GTH-q21 - 2 - 1 0 2 8 2 1 1 - 729.66710145299351 3.16065822550335E-01 5.51297894426393E-01 -5.03877602175684E-04 -6.74419061015280E-05 - 46.40595344380066 9.05362308676222E-02 1.36248415906619E-01 9.65820158535219E-03 5.62130966656286E-03 - 19.46340335869036 -4.99423062592289E-01 -3.55955651620797E-01 -3.99159515162307E-02 -5.24232394777281E-02 - 14.31735251940783 6.01136226021544E-01 -8.18380043166881E-02 -4.42134695366256E-02 9.24777528440327E-02 - 6.82158592218597 -4.63251287101259E-01 6.96941253674294E-01 4.54179742737722E-01 -1.65080906155115E-01 - 2.40480176731834 9.96354734872118E-02 1.51562275690009E-01 -5.34758698702579E-01 3.79850050571398E-01 - 1.06866471626685 -1.22108866974393E-01 -1.43293602705882E-01 -6.29772876269591E-01 8.00274579584690E-01 - 0.36033975563834 -2.04151588432749E-01 1.21958291357237E-01 -3.27869441911463E-01 4.20346162460491E-01 - 1 0 3 5 4 4 2 2 - 1.45585707873228 9.60155962830246E-01 -2.27749467306109E-01 -3.58124473486464E-02 -1.55131060722598E-01 4.95111938736849E-01 -5.34926575241834E-01 5.16160744638115E-01 -3.09236213957982E-01 4.28256515506907E-03 -4.20668883033689E-01 7.23411686165962E-01 -5.06317728107469E-01 - 0.51626143299671 2.10490515848421E-01 7.21481288465965E-01 -5.22173612317902E-01 3.16260634515475E-01 4.50015556678653E-01 -1.80217886160073E-02 -7.83886811012933E-01 -4.01264395657130E-01 8.88260615558080E-01 -2.64878935797573E-01 6.78517724473945E-01 4.46481001365211E-01 - 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5.34383999880895E-04 -1.89289438238526E-03 2.60641536865406E-04 - 20.33078913540641 -3.77268165312646E-02 1.49674436759168E-04 -6.34155496589423E-04 - 14.58512939283574 1.01166690812614E-01 4.64875500449658E-02 1.40624237511377E-02 - 7.23427435860319 -9.45031402094256E-01 -1.59023233717567E-01 -8.30737330041839E-02 - 1.99773527232634 2.11297910881449E-01 6.67558313473979E-01 5.63453839298728E-01 - 0.87844751684540 2.24646166212068E-01 7.16277839357761E-01 6.86850323208588E-01 - 0.38970960902347 -1.20268174219994E-02 1.17723694870659E-01 4.51283655280767E-01 - 1 0 2 4 3 3 1 - 7.73465388375939 9.42579560447551E-01 7.22432553046186E-02 -3.23343560329804E-01 5.83917126710732E-01 2.34056713914052E-01 -6.63436203396240E-01 3.06696285215126E-02 - 1.44947830669074 1.53964554396146E-01 -1.97442877178890E-01 2.84164454956620E-01 3.48485211858738E-01 -7.11787395611819E-01 -2.76354980410274E-01 -3.56298740677420E-01 - 0.19762045585572 -2.66023152601652E-01 5.41484812264120E-01 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2.07265699394175E-04 -6.91054242584874E-04 3.22434842086290E-05 -7.07294682492465E-05 -7.17162416980694E-06 - 1366.96627473582430 -9.78891237423492E-04 3.75642248730434E-03 -2.18019007949341E-04 4.09843661011985E-04 4.05524227788238E-05 - 299.65219068783625 2.68222163787413E-03 -8.60566225511655E-03 1.14068623835474E-03 -1.95819756154605E-03 -1.27039095018758E-04 - 34.80838784431543 9.73105533993985E-03 2.14344749944470E-02 -7.93212565767764E-03 2.76060839001291E-02 8.07358673613516E-03 - 21.74849344642460 -1.86429161882581E-01 1.63775583966465E-01 -2.27814648738243E-02 -5.43827830592604E-02 -3.04630256470924E-02 - 13.66515940836222 5.82390410879284E-01 -3.30046828913447E-01 1.69535558368708E-01 4.22156371996009E-02 7.83496811342344E-02 - 8.44921316968182 -3.52314591912383E-01 -3.84906681998321E-01 -1.04223327022112E-01 -3.59720671320866E-01 -1.33808341372702E-01 - 5.29047149409673 -5.39496880110337E-01 4.24419002854179E-01 -4.77580454664206E-01 7.83493554359226E-01 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1.61368816273892E-01 1.28055395606514E-01 8.25188349403982E-01 4.74868325029877E-01 3.94693628267353E-02 3.56099098335156E-01 8.36958256811514E-01 3.57804801824427E-01 -3.67916469929041E-01 5.21343156190896E-01 5.58295966574112E-01 -2.04813452296900E-02 2.32528946747064E-01 9.48647708002524E-02 -5.66021197965349E-01 -5.07802926193297E-01 - 0.04920119132197 1.38671146317699E-01 -3.29314724431626E-01 -6.25261053463267E-01 -2.04402180760218E-01 6.56053780231033E-01 -1.71722530728919E-01 -3.24019196273518E-02 -3.60932313177170E-01 8.94278123514704E-01 -6.03218128106156E-02 8.94531234830554E-02 4.79733330875892E-01 1.24597804195527E-01 -5.37392716477389E-02 -1.27442183307357E-01 1.12905194118809E-01 2.34716962274924E-02 - -############################################################################################################################# -# Bismut -############################################################################################################################# -Bi SVP-MOLOPT-PBE-GTH-q23 SVP-MOLOPT-GGA-GTH-q23 - 2 - 1 0 2 7 1 1 1 - 175.25627032719180 6.86182281266438E-04 2.29536835627556E-04 -2.49988713426525E-04 - 19.95573942563516 -1.19510556573860E-01 -3.78517117628244E-02 2.46491039952331E-02 - 15.46929774057370 2.84611604674313E-01 1.00023835518787E-01 -2.85324342178532E-02 - 6.59818421991410 -7.52081440306014E-01 4.44778936037038E-01 -5.85145516095427E-02 - 2.00584679062730 3.79674866202275E-01 5.06502732727190E-01 6.29766576644354E-01 - 0.80837051146656 4.32676207519573E-01 7.25147696956911E-01 7.22149170987757E-01 - 0.44806594862471 -8.78908019874221E-02 -9.13779237743593E-02 2.77576908997777E-01 - 1 0 2 4 3 3 1 - 7.22776373282908 2.59130536129658E-01 5.51279603297886E-01 -6.52011266939178E-02 8.64926512652449E-01 4.32516785312242E-01 -4.22622606212992E-02 3.00769988345530E-02 - 1.58462887599348 5.85698614843775E-01 5.34506520018511E-01 2.78669685472424E-01 -7.98843612968338E-02 -2.14630377850364E-01 6.21189093367619E-01 -2.24507854724416E-01 - 0.22081863814604 -3.55098039260845E-01 4.87989996829925E-01 -7.44537869238779E-01 -3.89541425126829E-01 3.86692878617522E-01 -6.08249799814751E-01 8.55696792280459E-01 - 0.07154685414987 -6.80965403180178E-01 4.15041373888624E-01 6.03121364856131E-01 -3.06232092768263E-01 7.85704555767286E-01 4.92311073035746E-01 4.65268306452394E-01 - -Bi TZVPP-MOLOPT-PBE-GTH-q23 TZVPP-MOLOPT-GGA-GTH-q23 - 2 - 1 0 2 8 2 1 1 - 716.57848309733129 6.25792611555045E-04 2.54597512284071E-04 -8.23046885771998E-05 3.45614904753373E-05 - 83.80261604049220 3.71035892049315E-03 -4.99389425895854E-04 -1.23658633966579E-03 3.22367041686372E-05 - 20.90875703200481 -4.42708356214054E-01 -1.61941586351916E-01 7.36000792431692E-02 4.54172038980461E-03 - 15.64395889095770 8.53093164698114E-01 2.03485362307256E-01 -2.12902876646328E-01 1.43984398365563E-03 - 6.77619525873164 -1.91213558376089E-01 8.30025285793321E-01 8.66475702250667E-01 -7.30657090192213E-02 - 2.20896285653556 1.45956422050442E-01 -4.74469891024281E-01 3.30857262571917E-01 3.72155271945593E-01 - 0.95834728559704 1.17958935797081E-01 -1.33098669708739E-01 -2.73326609830547E-01 4.14064777343830E-01 - 0.33119889978576 -6.66857760313439E-02 2.42777120772114E-02 -1.19581566733553E-01 8.27459674717340E-01 - 1 0 3 6 4 4 2 2 - 3.12768149726597 -7.25143330764890E-02 1.42744080420619E-01 -1.55517558434356E-01 1.52039745984212E-02 3.26851738398185E-01 -9.12092706362361E-02 4.51903968030704E-02 -1.46967528354507E-01 -6.78153854087927E-02 -5.30787641676653E-02 1.26154234769620E-01 3.70414266311987E-02 - 1.42131774183455 8.19776194548207E-01 -3.78405818520663E-01 2.06251101426356E-01 3.43411979647087E-01 7.59872034455248E-01 -1.85867939922708E-01 -1.92080518981036E-01 -2.48702087710314E-01 -1.28812026358743E-01 2.15052781002732E-01 -2.48189490570503E-01 6.25180059353096E-02 - 0.63998381244723 3.26114323536750E-01 6.22591408448654E-01 5.45377753237662E-01 -3.89751288346968E-01 3.92192112970100E-01 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QZVPP-MOLOPT-PBE-GTH-q23 QZVPP-MOLOPT-GGA-GTH-q23 - 2 - 1 0 2 11 2 2 1 - 8131.22226379859876 -5.84691040549915E-05 3.75925443217859E-04 1.31060798131688E-05 -9.73833133641322E-05 -1.31643838018399E-05 - 1225.76900179980271 4.00678259549925E-04 -1.31192456495374E-03 1.57485797594309E-05 1.33867708943270E-04 2.04659071085589E-05 - 274.73553124393146 9.65055106297469E-05 2.02932127148512E-03 -6.36261518115452E-05 -2.34782573463728E-04 -3.92807201835221E-05 - 37.69884088444030 1.77727769014462E-02 -3.64040691777361E-02 9.55039562788208E-03 -8.29309898228672E-03 6.66659932784569E-03 - 23.49174489332103 -1.22099993074245E-01 1.46879796000375E-01 -5.11206361026674E-02 5.66838741318533E-02 -1.99502949453597E-02 - 14.05787833097820 4.23897913733436E-01 -2.17653266573407E-01 1.89391852609938E-01 -2.00408044890934E-01 6.99326204180624E-02 - 8.66167193860180 -2.72607329448631E-01 -3.64849581753006E-01 -3.03373958320005E-01 4.16387666038600E-02 -1.44165583195855E-01 - 5.35979746539024 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4.03820719256836E-02 -2.00495605050578E-01 -1.35640681958525E-01 4.34594167430112E-02 -2.12334659230907E-01 2.61721518271623E-01 -1.09434877331067E-01 -1.83858575500199E-01 -4.95471105699588E-02 9.88958986786367E-01 9.46231865399091E-02 -3.31024835617559E-03 2.05321093343645E-02 - 0.48548643209554 -1.85084819992611E-02 8.67858625557004E-01 3.12107857032247E-01 6.45346279245147E-02 -4.82470271243714E-02 8.58709338644346E-01 1.96325358471491E-01 -1.61056157449634E-01 1.73122086381206E-01 9.42723472856657E-01 -1.28552331709020E-01 -8.65687977457358E-02 3.43794167385455E-02 -1.01401054253912E-01 9.58254717572971E-01 -2.32520421965402E-01 9.47877795801495E-01 - 0.24675782174766 1.58709344697796E-02 -2.57885325643858E-01 7.52434348220295E-01 -5.27602856642464E-01 -2.96908823360390E-01 -3.15155800217092E-01 8.92381204991889E-01 -3.04470819059393E-01 3.34894788287734E-02 1.39577426751507E-01 9.78537123484545E-01 -1.20135451890272E-01 -3.73992040500218E-02 5.94735685332678E-04 2.49714970787942E-01 9.40172537664483E-01 -7.59023914641790E-02 - 0.11345110568606 -4.33170156865124E-02 -2.77656403309493E-01 5.22737161510782E-01 7.75241545758552E-01 1.93699879014147E-01 -9.64924926879954E-03 2.78111696219745E-01 8.94778213685112E-01 3.35133716518262E-01 1.49742258814242E-01 7.74492237639609E-02 9.62777237928062E-01 2.53583160179174E-02 9.25185838700446E-02 2.22015338126054E-02 -2.37743407858616E-01 -3.08080235044535E-01 - 0.04449589720197 -4.90020466161687E-02 -7.51145972380147E-03 1.27855366982243E-01 -3.34199501835715E-01 9.28595408466905E-01 -1.97191821009493E-01 -2.06461178772349E-01 -2.80376688273877E-01 9.00836358145029E-01 2.02378744777396E-02 8.89760975085532E-02 1.30807114567240E-01 1.17362100199265E-03 -2.41746393453945E-02 -9.78096565810357E-02 5.53773098103481E-02 -2.00735810484770E-02 - -############################################################################################################################# -# Polonium -############################################################################################################################# -Po SVP-MOLOPT-PBE-GTH-q24 SVP-MOLOPT-GGA-GTH-q24 - 2 - 1 0 2 7 1 1 1 - 277.85911711964133 9.87110842638833E-04 -7.41595177192572E-05 -2.47633955561275E-04 - 19.90871936990064 -8.25342338293613E-02 5.67320214257243E-04 3.90460183086134E-02 - 14.45879518840523 2.76418860296035E-01 3.51119922930171E-02 -5.64336683371472E-02 - 6.84023486627841 -5.67182249577467E-01 -1.24809935504944E-02 -3.15553683550764E-02 - 2.00173786553904 5.34117081117945E-01 -7.49887258005431E-01 7.46519674340924E-01 - 0.90061739195812 5.40642641627272E-01 6.48895783160287E-01 4.00986181814195E-01 - 0.58909903208246 -1.32319737785417E-01 -1.23346699685242E-01 5.25559991583882E-01 - 1 0 2 4 3 3 1 - 8.75673657729880 2.10914764767098E-02 -7.80183237617126E-04 -2.40885499784635E-03 -1.06691872587484E-01 -3.50229911356860E-03 3.03313425576074E-02 1.20938615973493E-02 - 2.06806309906328 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-1.45190829400467E-01 - -Po QZVPP-MOLOPT-PBE-GTH-q24 QZVPP-MOLOPT-GGA-GTH-q24 - 2 - 1 0 2 11 2 2 1 - 8913.50033128124778 9.18533628968668E-05 -9.09528532299788E-04 1.65764072334342E-03 -1.05528622263394E-03 -3.03519839804764E-05 - 1338.94473732979645 -1.78756090838695E-05 3.13867513092577E-03 -1.12189088839361E-03 7.11191400198865E-04 4.43877306198176E-05 - 299.49507178620814 1.67819086693583E-03 -1.16293793485788E-02 1.71165678789636E-03 -9.42834327696482E-04 -1.58987745618993E-04 - 51.18257241056705 4.35266974299415E-04 4.94965589475836E-02 -1.62351309902870E-02 1.16824592771952E-02 4.84517843689790E-03 - 23.01089142822323 -8.89698065273553E-02 8.00173314452331E-02 -6.96766371011491E-03 -1.64710471644020E-02 -2.20580235519213E-02 - 14.37981529612242 4.15794673167082E-01 -4.90559120639390E-01 2.72286323502532E-01 -5.31144214358699E-02 1.01881868909732E-01 - 8.76292442823414 -3.62064227027495E-01 -3.62839676630618E-01 -2.06266783848500E-01 -1.46584075368547E-01 -2.31781534818632E-01 - 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2.04721395305986E-01 1.44240539256101E-01 -1.21956509555843E-02 -4.59836939082500E-01 2.46028985429657E-04 5.44278513780285E-03 5.96860359014927E-01 -3.52448838591199E-01 -2.82633672477456E-01 -3.15204859601907E-01 9.11355225566354E-01 1.07882723808541E-01 -8.79936930445194E-02 1.19890387789974E-01 - 0.47459278702770 -2.40391389823006E-01 5.81141456679194E-01 -5.79292948595806E-01 -1.86469675898745E-01 8.92143336747595E-02 8.26096149218284E-01 2.95928777089818E-01 -2.58568123441377E-02 -8.31868992351016E-02 7.16069136681160E-01 -1.57386509247904E-01 2.36440619228573E-01 -1.56711501236229E-02 -1.82034874829454E-01 9.49909420424444E-01 -1.34247229492782E-01 7.85619596549862E-01 - 0.23214149955066 1.30096025934721E-01 4.74815161158316E-01 3.53786533893008E-01 -3.07717159580000E-01 -7.30245546498159E-01 -3.15823419410681E-01 7.19384882279458E-01 -3.52246415148352E-01 -3.29929724326567E-01 3.07183464521334E-01 8.23864244132218E-01 -4.67239686718015E-01 1.01874006082934E-01 1.32423716447533E-01 1.78368098464919E-01 9.57373951446822E-01 5.65355908916925E-01 - 0.11737811858438 -2.30328494425784E-01 3.94438103238889E-01 3.84571393555394E-01 7.82696232642659E-01 5.66349746407130E-02 -1.05973258719705E-01 4.06437812355076E-01 7.97460023118941E-01 3.79338460487612E-01 1.55404380872565E-01 3.54708657479083E-01 7.59869291243795E-01 4.33242097290166E-02 1.67016282876128E-01 1.34663991400803E-01 -2.03965967935761E-01 -2.19257261685851E-01 - 0.05388463286135 1.53271097527699E-02 2.84236956391774E-01 5.44553289648318E-01 -4.57804705101697E-01 6.42094746627052E-01 2.55606061458286E-03 1.27895958341562E-01 -4.89110335624589E-01 8.60387463131556E-01 -6.19360221485823E-02 -2.14847502198030E-01 -2.38308712121812E-01 -3.26513408841981E-03 -1.13121511956289E-01 -1.88203434258588E-01 1.61763211727208E-02 4.22704974965909E-03 - -############################################################################################################################# -# Astat -############################################################################################################################# -At SVP-MOLOPT-PBE-GTH-q25 SVP-MOLOPT-GGA-GTH-q25 - 2 - 1 0 2 7 1 1 1 - 303.07976455135065 3.72030786914608E-04 -2.50491457079293E-04 -1.58154478453328E-04 - 19.56743213596771 -7.87542279443160E-02 3.48787937805982E-02 4.51904998060973E-02 - 14.91784615667412 2.39541154135243E-01 -1.06537316704398E-01 -6.34078640088288E-02 - 7.32118857888860 -5.08593178624127E-01 -3.32486743311614E-01 -1.72528777649189E-02 - 2.02007107412446 3.75191496311439E-01 -3.48218982836422E-01 6.75377601444351E-01 - 0.68032190144288 3.54932722058424E-01 -5.05107672607298E-01 7.26683291714768E-01 - 0.44420531214213 -6.41096522541132E-01 7.07457102399510E-01 -9.71394035135466E-02 - 1 0 2 4 3 3 1 - 8.43697770943631 6.90057579446526E-02 4.29584925426557E-02 -1.30690014166218E-01 -9.32251869446990E-01 9.22203957232429E-02 3.41836445860479E-01 6.18178985729732E-02 - 1.40711803320164 5.40440372161722E-01 -6.73606127516770E-01 5.00838975451392E-01 -3.24568463811586E-03 4.95300075641824E-01 4.65733296817354E-02 3.25292260836726E-01 - 0.38982590426317 6.67524060151421E-01 -1.98526277400818E-02 -7.30577700324197E-01 -9.13495473046057E-02 7.41214451158116E-01 -5.35135530979738E-01 7.79716339008217E-01 - 0.10926714529377 5.07517525438428E-01 7.37573878375677E-01 4.45350047327989E-01 3.50073103295678E-01 4.43592573287950E-01 7.71108768415239E-01 5.31418783201513E-01 - -At TZVPP-MOLOPT-PBE-GTH-q25 TZVPP-MOLOPT-GGA-GTH-q25 - 2 - 1 0 2 9 2 2 1 - 3635.84418769147578 4.59322412817880E-04 4.16459190597728E-04 -2.77613694386004E-04 3.18253969531816E-04 3.05820182525159E-05 - 537.95866107552229 -1.90495009298436E-03 -2.97926574531327E-03 9.83841436662810E-04 -1.12243033790367E-03 -1.12050381509147E-04 - 91.81692727859040 1.11655024718362E-02 1.06915333183183E-02 -4.82098752044800E-03 6.23184344711626E-03 1.23816713324252E-03 - 19.92815867266629 -5.54274008160909E-01 -1.18602086139107E-01 2.22935508562353E-01 -3.12299160408380E-01 -2.53966604481776E-02 - 16.73946136224546 7.59541703910882E-01 -7.64630944259071E-02 -3.35188683394509E-01 4.94025406722374E-01 5.39011474349734E-02 - 8.03692164867477 2.82938218857344E-03 9.15014259964833E-01 2.69251420982290E-02 -2.79577245436596E-01 -1.40565668327736E-01 - 5.43780359343632 -3.34954872230254E-01 -3.51462841658835E-02 4.47898032574253E-01 -3.83873725159321E-01 6.93581817791419E-02 - 2.28070878073815 5.29257681600858E-02 -3.05006469718369E-01 1.95034292538612E-01 -2.64042830931919E-01 6.93363288113226E-01 - 0.94420679367580 2.72819880199407E-02 -2.20109695850068E-01 7.73658860535675E-01 6.02600070787135E-01 -7.00803978013510E-01 - 1 0 3 5 4 3 2 2 - 2.03068630769631 7.64429556665038E-01 -3.73097255462702E-01 -1.46195660356729E-01 -1.28595865402783E-03 -5.07848407443870E-01 -2.83471849083421E-01 3.18600727869347E-01 2.62668559012566E-01 3.59696998781323E-01 8.79906332192564E-02 4.15801341519313E-02 - 1.06828034773011 6.06143594267689E-01 5.24644068926763E-01 -1.43303331721178E-02 2.69602644496725E-01 5.71183663111730E-01 7.63687623541095E-03 -5.17771238957584E-01 4.87078648404140E-01 -7.44374862711747E-01 1.93949320346358E-01 2.50671257260223E-02 - 0.56497351771133 3.61514699042354E-02 -1.91872474065931E-01 8.69630913960832E-01 4.49930399998066E-01 2.90313059146988E-01 4.87437338083278E-01 3.53891286157576E-01 7.07924390575573E-01 3.51467079014294E-02 2.05409755279024E-01 4.89953315997321E-01 - 0.25121989487570 -1.60788166552790E-01 -4.01323498273092E-01 -4.59752925796590E-01 7.53496674736994E-01 -5.46946041540158E-01 6.82799956764253E-01 -4.74544299164696E-01 4.05519942117107E-01 5.46651048779947E-01 3.03716617354271E-01 7.81748196896905E-01 - 0.09928262039134 -1.45181378783559E-01 6.22632670469383E-01 -1.03878732901203E-01 3.96381327396468E-01 1.80021035946523E-01 4.64515284337999E-01 5.29126814687627E-01 1.67798248347832E-01 1.28302270525706E-01 -9.05651344824238E-01 3.82698623519096E-01 - -At QZVPP-MOLOPT-PBE-GTH-q25 QZVPP-MOLOPT-GGA-GTH-q25 - 2 - 1 0 2 11 2 2 1 - 9090.43687749823948 5.63757088496619E-05 -2.95528834705423E-04 -4.94722152656098E-04 2.76448251193851E-04 -6.83683098990697E-06 - 1372.98476347880660 -3.68017975147551E-04 3.21981328433586E-03 3.84975139447313E-04 -2.62528461239992E-04 3.36042138421622E-05 - 308.03292655671851 2.14567626026751E-03 -1.00700431261321E-02 4.61762978834815E-04 -7.96319689541318E-06 -1.50488005529991E-04 - 47.98902032697829 -2.24119644825760E-03 4.15687533351690E-02 4.89628526995385E-03 -1.39875519340138E-03 7.16669084690953E-03 - 24.01307087570532 -9.69151880375736E-02 8.75974765010764E-02 -1.39428596935454E-01 5.96990796654578E-02 -2.85557514607790E-02 - 15.03561842904967 4.35766154349060E-01 -4.77257694077346E-01 5.36357148609481E-01 -1.92466004573431E-01 1.06012193999043E-01 - 9.04857538630902 -3.65842233886577E-01 -1.73613256850045E-01 -6.13259122956037E-01 8.09533195929627E-02 -2.23602695565172E-01 - 5.72000349032834 -4.38105396656591E-01 5.89592751953062E-01 -5.37154675181990E-02 4.95384396159912E-02 1.24092524756176E-02 - 2.38151692382456 6.64455709170288E-01 6.20064941548440E-01 4.51133389403145E-01 3.13306914637384E-01 6.89818723423492E-01 - 1.52227576346659 -1.17274572135875E-01 -1.41781134349762E-02 3.29622927296924E-01 1.81921936575430E-01 6.26717613651134E-01 - 0.87159651299720 -1.40263844787231E-01 1.64081458314869E-02 -4.13688666522180E-02 9.05056044853934E-01 2.62902272802075E-01 - 1 0 4 6 5 4 3 4 1 - 2.98768055633440 -4.65709075316138E-02 -3.95883628574352E-01 -3.02953236533085E-01 -1.29099009315976E-01 -3.16522452938002E-01 -3.95531482142932E-01 -1.29268870847651E-01 1.34537246969101E-01 -4.97604425684803E-03 1.82126041503787E-01 -2.36324238901196E-02 -1.16792963312139E-01 9.87355112571059E-01 5.23548653650797E-02 5.85302844219243E-02 1.15558310331877E-01 -3.63385557624297E-02 - 1.12498758078591 9.26328829055084E-01 -6.79581948108270E-02 -5.65469908775522E-02 2.49048062363681E-01 2.33614231160168E-01 -2.90442147238127E-02 -3.77703252523748E-01 -1.05748233930470E-01 -1.91190741849736E-01 3.91730632101149E-01 -2.22464681040834E-01 -1.85581234226539E-01 -6.08391053823388E-02 9.87574395574880E-01 1.08755114833142E-02 7.72643511315698E-03 1.55591949572440E-01 - 0.50703275787560 1.64930385766198E-01 7.90399831905835E-01 2.75749442227308E-01 -2.61076147399879E-01 -2.79693567411941E-01 8.14852020861657E-01 3.52917698762666E-01 -4.86864820980883E-02 -3.07410208413337E-02 8.39994689423581E-01 -1.55337920769145E-01 -1.35249489695660E-01 -5.79046573479618E-02 -4.10075073631078E-02 9.78427408665446E-01 -5.66115820408955E-02 8.51106397494998E-01 - 0.23639044640307 1.84866702424522E-01 -4.48534917913335E-01 7.38590789529499E-01 -1.93914504234896E-01 -4.07391750730327E-01 -4.18790173315344E-01 7.95970887801257E-01 -3.39983243943162E-01 -5.93586330747563E-02 1.92896159238406E-01 9.43342151942841E-01 -2.19740138109338E-01 -1.18900606330894E-01 -1.85686122731986E-02 4.56873522027704E-02 9.91466712931627E-01 4.60003472480062E-01 - 0.11791390012145 -2.67493464010547E-01 4.31363160175685E-02 4.49160285320489E-01 7.46699339669614E-01 1.77168567766404E-01 -5.35821795422031E-02 2.42255072387231E-01 7.82216251276560E-01 4.82118473414051E-01 2.43137705897389E-01 9.12185864687570E-02 8.58728139350942E-01 5.96201457021037E-02 1.78659818895525E-02 2.03004978893318E-02 1.12756110826187E-02 -1.57118547620579E-01 - 0.05619574885334 -8.25564529909926E-02 -1.04315040914510E-01 2.85871829883883E-01 -5.07922252780545E-01 7.54753400897549E-01 2.17072589835017E-02 -1.54342915737510E-01 -4.90811365736577E-01 8.52358292694179E-01 -1.07057304010529E-01 -1.66150108191623E-01 -3.84612583194239E-01 -1.95862103044383E-02 -1.40036348662590E-01 -1.91406088361447E-01 -1.57583513026761E-02 -1.17469664323685E-01 - -############################################################################################################################# -# Radon -############################################################################################################################# -Rn SVP-MOLOPT-PBE-GTH-q26 SVP-MOLOPT-GGA-GTH-q26 - 2 - 1 0 2 9 2 1 1 - 5187.64163106621891 -5.36075716960188E-03 -5.35422976207125E-03 -8.58952719920386E-04 -1.72003357105580E-04 - 768.35907932795533 1.06255738705677E-02 8.85057099834134E-03 5.89796965189380E-04 1.53036845958574E-04 - 159.09124579412040 -6.91972926063816E-02 -7.02391082732161E-02 6.21621119839934E-04 5.57880361590978E-04 - 21.69211266417901 -2.57813910271597E-01 1.06545824653363E-01 -6.83230827616281E-02 2.21328150890896E-03 - 18.71283793055797 8.26549414617566E-01 2.07501760714206E-01 1.23125946833653E-01 7.05888398133799E-03 - 7.19428580338072 -1.13931116737072E-01 9.26057925113851E-01 -9.20862904021318E-01 -8.22575637185992E-02 - 3.30212767844164 -2.89303208785235E-01 9.81502808513231E-02 2.11350126090336E-02 2.68464540546578E-01 - 1.78421670968951 -9.64101830589872E-02 2.69243019348973E-01 -1.25374188229749E-01 5.41335229145565E-01 - 0.78946941070009 3.73425464654470E-01 2.90157210760886E-02 3.40612127896799E-01 7.92503351836499E-01 - 1 0 3 6 4 4 2 2 - 6.03191634106356 -1.54469308864693E-01 2.71992905130812E-01 -8.08264071492737E-02 2.68038789493687E-03 3.01921322078932E-01 -1.49148891931919E-01 7.38498127492103E-02 -4.20642063344293E-01 -1.31518444666618E-01 -4.74285166772090E-02 4.89913598151830E-01 1.01937330647432E-01 - 2.13125395779062 8.02408209288638E-01 3.95700685640166E-01 -2.65535760952166E-01 -2.22483266471959E-01 6.38897522179220E-01 -1.73536503269138E-01 1.25367897698334E-01 2.11982315141214E-01 3.23235028962600E-01 3.29076622156228E-01 7.71457652669026E-01 8.36902088759835E-02 - 0.92681056080893 -2.53767442679124E-01 7.05971337627639E-01 2.98017343889819E-02 -3.39840908433753E-01 6.23612141423042E-01 -2.48748678964481E-01 -1.37947911165243E-01 -5.82663178064983E-02 -4.10178550175926E-01 -5.84433538277590E-02 1.78411843261690E-02 3.89931078576611E-02 - 0.63111595809429 1.31676634471153E-01 3.48790291493061E-01 8.16281861268675E-01 3.87775239882081E-01 3.29791843547822E-01 9.39858431616085E-01 -4.86486978648857E-02 -6.11941607622240E-02 4.86186845654012E-01 2.56716784305999E-01 -2.43435138111720E-01 9.28979237066868E-01 - 0.29260916482916 4.49764582434214E-02 2.35313975829578E-01 -4.44069657672017E-01 8.27377685839739E-01 -1.47820995114319E-02 3.83224806330995E-02 9.43741070617560E-01 -2.38331019413286E-01 -5.52703811772655E-01 7.94867039502424E-01 3.22395838939826E-01 3.43597735571208E-01 - 0.11991140936407 -4.98518570826997E-01 3.06623486918579E-01 -2.41982995867701E-01 -8.87112870464577E-03 5.27275825398377E-02 3.10048509157211E-02 2.58429032839628E-01 8.45093124274556E-01 4.10020023053235E-01 4.33965861696113E-01 -3.63277468744928E-02 -4.73712015562297E-03 - -Rn TZVPP-MOLOPT-PBE-GTH-q26 TZVPP-MOLOPT-GGA-GTH-q26 - 2 - 1 0 2 9 2 2 1 - 5187.74418670775322 -3.87322736251490E-03 -3.48159875363849E-03 1.79693816070109E-05 -9.80563753034241E-05 5.43263597131763E-05 - 768.16846718967065 8.22165621434184E-03 5.55965469155553E-03 -1.87363916216954E-04 1.85431785250447E-03 -1.67742479912718E-04 - 159.32743028305273 -1.24519780260453E-02 -1.30535939150376E-02 8.39222896457131E-04 -4.94910270344033E-03 1.58920670084196E-03 - 21.86515183684854 -5.34688362327684E-01 -8.69304045122833E-02 -4.54926089194211E-02 5.25204748856195E-02 -6.45205362445180E-02 - 18.38655001750664 8.38072464763255E-01 1.73457700647970E-02 7.96411351216583E-02 -1.47857747443397E-03 1.20302296458793E-01 - 9.06614611002428 -8.64279036248251E-02 1.82370859444890E-01 -1.80598472108070E-01 2.52951220607651E-01 -2.19040126290067E-01 - 6.55671899853818 -5.32619135766804E-02 9.59445473247162E-01 1.38044471940295E-01 -9.03618644997614E-01 1.23017159036475E-01 - 2.26788647951526 -1.65978316074713E-02 -1.72980548887440E-01 4.35070554210065E-01 3.40410136118532E-01 8.65263225324682E-01 - 0.89248258704704 -3.03833464616676E-02 -9.06188977276969E-02 8.66388192962794E-01 2.86606949088498E-02 4.11788360399833E-01 - 1 0 3 5 4 3 2 2 - 2.07053369906224 9.31636595250788E-01 1.56447011516801E-02 -1.73133452108630E-01 -1.29347653653854E-01 2.44716010782797E-03 -5.80829103979060E-02 -6.67899894655142E-02 2.01477071793151E-01 -7.87358539479606E-02 9.86202459317013E-01 -9.78643014470463E-02 - 0.94644812849214 1.17482063992555E-01 9.05197974637046E-01 1.00816573465824E-01 -6.11961927105442E-02 6.66352755237059E-01 -4.18001215593962E-01 -2.34966304060689E-01 6.40001950580887E-01 -4.49326963007154E-01 5.68554220979256E-02 6.54536117246789E-01 - 0.64873957061518 2.10890867962223E-01 -1.44322836442171E-01 9.58055850412055E-01 1.22417469625844E-01 7.22058849083112E-01 5.59842811793513E-01 2.15075293024599E-01 7.23088269006248E-01 3.35748295564277E-01 6.89856580173267E-02 7.01094074410622E-01 - 0.28528843710459 1.30530341368047E-01 3.31776232265480E-02 -1.51873119794582E-01 9.76233724377563E-01 -1.82965155484623E-01 7.05385064066510E-01 -1.77927420960142E-01 4.22515206863410E-02 8.06929847669449E-01 8.60307787795731E-02 2.47941091504357E-01 - 0.11782508361084 -2.38197587775464E-01 3.98047778837149E-01 1.37565872405383E-01 1.07265507085428E-01 -3.35080189603461E-02 -1.04447578989164E-01 9.28662686051352E-01 1.58627415724889E-01 1.67461185304819E-01 -1.09598605400066E-01 9.48544342227669E-02 - -Rn QZVPP-MOLOPT-PBE-GTH-q26 QZVPP-MOLOPT-GGA-GTH-q26 - 2 - 1 0 2 10 1 1 1 - 12715.58506985307031 2.98202420748293E-05 2.76037233770906E-05 1.28365476325778E-05 - 1913.27271512140396 3.49765354434992E-04 9.69068296200061E-05 4.03376059761658E-05 - 429.94800198353948 8.00871327974552E-04 -2.87358549353847E-04 -3.22566864833451E-04 - 100.98794991994201 2.57751768015057E-03 2.22956896886550E-03 2.05012977531203E-03 - 24.49134736648749 -8.31702907457690E-02 -3.58369940591637E-02 -1.78762233145066E-02 - 15.28692757397945 4.04743197376478E-01 1.54370767678965E-01 5.68582989211885E-02 - 9.51699279425629 -4.12740617543194E-01 -3.60049222636626E-01 -1.57210962135138E-01 - 5.94311872842180 -4.62290599086291E-01 7.59980267827547E-02 6.33476188999539E-02 - 2.25701248505384 6.36514162782987E-01 7.02122826314453E-01 8.52618077873889E-01 - 1.01994509408283 -2.00101334079957E-01 5.88636310644767E-01 4.90670430591967E-01 - 1 0 4 8 6 5 3 4 1 - 17.20160640483118 2.10645688025895E-01 4.28222402000616E-02 -6.03156818676144E-02 1.07301157986394E-01 7.41980666849051E-02 6.06811329126145E-02 3.03826800354220E-02 -2.08016672638194E-02 3.05844474668577E-02 -2.97352395936009E-02 -7.17965067342893E-04 5.55353042199843E-02 1.17719106578342E-03 -1.68712322007447E-02 1.72506305283532E-03 1.55681657645405E-02 1.60882720274624E-02 8.20072899920318E-03 -1.34467059078187E-02 - 14.22825105614074 -4.90409321047671E-01 -1.26675706901680E-03 -1.55816424896887E-01 2.01622791803386E-02 -1.34695452931504E-01 3.40725759078491E-02 4.11572764454162E-02 6.59655637934737E-02 -2.55552433735717E-02 4.25711127579627E-02 -1.01984328599038E-02 -3.73664597603082E-02 6.04489231521109E-03 2.16183688570008E-02 1.29711767840606E-02 -2.58476088397090E-03 -3.12169575509892E-02 -2.42501286870724E-02 3.87852238892394E-02 - 3.18160760170875 8.35542621014071E-01 1.70928686042507E-02 -9.01145413391093E-03 -8.93434844367820E-02 1.42023542582977E-02 1.71534100356074E-02 9.64999434318581E-02 -1.29902105140991E-01 3.46532137897991E-01 -9.20265337038611E-02 4.11301144638174E-03 3.80741479607778E-02 -1.33353062943349E-02 -3.79828735336954E-02 9.97537426128230E-01 -1.49036826241534E-03 1.10395515059154E-02 6.22864512312995E-02 -3.00811893773460E-04 - 1.19316326080282 -2.85963952051171E-02 9.95067038408618E-01 4.45779931191060E-02 -3.79204083624309E-02 3.28508780540023E-03 -6.97792389022549E-02 2.03503308170659E-01 -2.06019368737287E-01 8.73736889434517E-01 5.47581969213693E-02 -8.36830603401044E-02 1.95482311903508E-01 -8.76870316010727E-02 3.48834985532495E-02 1.73201292150770E-03 9.98775688083330E-01 1.16546548921823E-02 -6.83285880515003E-03 -3.55036580412260E-02 - 0.63758815324077 -5.51534204480913E-02 -4.76018717233601E-02 9.80067878260939E-01 -6.32115070531169E-02 -6.25481616668868E-02 -3.17958579895788E-02 9.70288174846783E-01 2.15066281196838E-02 -2.29538691839704E-01 3.37001882270296E-02 -3.63700747525104E-02 9.76293415570999E-01 -2.52915215287831E-02 2.52529282869348E-02 -1.14309797876792E-02 -1.26104719034448E-02 9.98709635720169E-01 -2.73533355337767E-03 7.00638938420574E-01 - 0.33489305453910 5.32619950908407E-02 3.01389995401968E-02 7.46969004661476E-02 9.85711254285236E-01 4.29819333743589E-02 -3.17263792439619E-02 3.43936227366348E-02 9.66767894783185E-01 2.41509576889472E-01 -2.60709236388911E-02 3.94474162597420E-03 4.03155068383762E-02 9.92716957926700E-01 6.94537182638882E-02 -6.16983740679305E-02 9.45372264024530E-03 2.24656927602150E-03 9.95784262630105E-01 7.11385654070031E-01 - 0.13137345522126 -9.92691480697895E-02 -1.68921426052982E-02 3.81316305191890E-02 -5.25351959117845E-02 9.81531372160889E-01 -8.48335300659374E-02 -3.55164912719011E-02 2.06617976754423E-02 -3.04524340641350E-04 9.91959806165909E-01 6.90163847737777E-04 -3.07147127814896E-02 -6.42703788960046E-02 9.94514058190141E-01 -2.10333301426141E-02 -3.45609834601792E-02 -2.94839963131292E-02 5.11938161488896E-02 -7.68266187128025E-03 - 0.05561992318509 -2.10894032439934E-02 6.52260072341320E-02 4.94789075552594E-02 1.66556342828605E-02 8.35208329154434E-02 9.90342976182062E-01 5.24752431722564E-02 -1.91752574353481E-02 6.24168810380453E-02 6.04318248960413E-03 9.95759451570602E-01 1.17913400393535E-02 4.28710435282753E-02 -4.54830649058836E-02 -1.91075560076596E-02 2.74407811640397E-02 -1.46176877071875E-02 -3.46958610324751E-02 -5.54960762618255E-03 diff --git a/data/BASIS_MOLOPT_UZH_2026.2 b/data/BASIS_MOLOPT_UZH_2026.2 deleted file mode 100644 index 7decd729a0..0000000000 --- a/data/BASIS_MOLOPT_UZH_2026.2 +++ /dev/null @@ -1,12120 +0,0 @@ -############################################################################################################################# -# MOLOPT basis sets optimized with PBE pseudopotentials (new version) -############################################################################################################################# -# -# DZVP-MOLOPT-GGA/MGGA/HYB-GTH-qX -# TZVP-MOLOPT-GGA/MGGA/HYB-GTH-qX -# TZV2P-MOLOPT-GGA/MGGA/HYB-GTH-qX -# -# Updated: -# 04.06.2021 : H B C N O F -# 27.02.2022 : add Au-q19, replace Pt-q18 (bug fix for TZV2P) -# 11.07.2022 : SVP/TZVPP/QZVPP-MOLOPT-GGA-ae/GTH-qX based on def2-svp/tzvpp/qzvpp basis sets -# 11.02.2024 : Sn q14 GGA basis added -# 12.02.2024 : update Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, At (f function for TZV2P) -# 22.03.2024 : update Ca, Sr, Ba q10 -# 27.03.2024 : update He, Ne, Ar (new set of molecules for optimization) -# 27.03.2024 : update Tc, Ru, Rh, Pd (increase number of primitives from 6 to 7) -# 19.05.2025 : replaced improved basis sets from BASIS_MOLOPT_UZH_19.05.2025: Ca-q10, Cr-q14, Tc-q15, Ru-q16, Rh-q17, Pd-q18, Ba-q10, Ir-q17, Au-q11, Au-q19 -# 30.06.2025 : replaced improved basis sets from BASIS_MOLOPT_UZH_30.06.2025: He-q2, Ne-q8, Ar-q8, Kr-q8, Xe-q8, Rn-q8 -# -############################################################################################################################# -# Hydrogen -############################################################################################################################# - -H TZV2P-MOLOPT-PBE-GTH-q1 TZV2P-MOLOPT-GGA-GTH-q1 - 1 - 2 0 2 5 3 2 1 - 9.58664174435792 2.81884542432937E-02 -1.19160988255386E-02 1.34080139039988E-01 -1.04299547500478E-01 9.21008381497911E-02 1.28290882554705E-03 - 2.20235986412966 1.37112096750279E-01 -4.85015418756945E-02 4.40038658605629E-02 3.33755971436669E-01 5.41422935296765E-02 -3.10971726377461E-03 - 0.60409425990597 4.21114159535371E-01 -1.07830568846420E-01 -8.93820315307595E-01 5.00163684961049E-01 9.40521672994924E-02 -1.83091829837861E-02 - 0.14649778504517 8.25868105506075E-01 -3.30879704788542E-01 4.22646211607884E-01 7.75957173703246E-01 1.30219064638044E-01 -2.96455671387292E-03 - 0.13952579682924 3.47865521313538E-01 9.36160668051038E-01 5.04142823144179E-02 -1.59547199117427E-01 9.81215181646979E-01 9.99822318727403E-01 - -H TZVP-MOLOPT-PBE-GTH-q1 TZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 5 3 1 - 9.58664174435792 2.81884542432937E-02 -1.19160988255386E-02 1.34080139039988E-01 -1.04299547500478E-01 - 2.20235986412966 1.37112096750279E-01 -4.85015418756945E-02 4.40038658605629E-02 3.33755971436669E-01 - 0.60409425990597 4.21114159535371E-01 -1.07830568846420E-01 -8.93820315307595E-01 5.00163684961049E-01 - 0.14649778504517 8.25868105506075E-01 -3.30879704788542E-01 4.22646211607884E-01 7.75957173703246E-01 - 0.13952579682924 3.47865521313538E-01 9.36160668051038E-01 5.04142823144179E-02 -1.59547199117427E-01 - -H DZVP-MOLOPT-PBE-GTH-q1 DZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 5 2 1 - 9.58664174435792 2.81884542432937E-02 -1.19160988255386E-02 -1.04299547500478E-01 - 2.20235986412966 1.37112096750279E-01 -4.85015418756945E-02 3.33755971436669E-01 - 0.60409425990597 4.21114159535371E-01 -1.07830568846420E-01 5.00163684961049E-01 - 0.14649778504517 8.25868105506075E-01 -3.30879704788542E-01 7.75957173703246E-01 - 0.13952579682924 3.47865521313538E-01 9.36160668051038E-01 -1.59547199117427E-01 - -############################################################################################################################# -# Helium -############################################################################################################################# - -He TZV2P-MOLOPT-PBE-GTH-q2 TZV2P-MOLOPT-GGA-GTH-q2 - 2 - 1 0 0 8 3 - 15.6308967010 0.0284685266 -0.0251206763 0.0250614760 - 7.59217157660 0.0588148832 -0.0528809562 0.0919100135 - 3.68763675886 0.1027987551 -0.1048684789 0.0635303462 - 1.79114298565 0.1897922568 -0.2625011156 0.7320854288 - 0.869986228261 0.2610764439 -0.3401676738 -0.4893354855 - 0.422565950027 0.2797911147 -0.0994916383 0.8502509310 - 0.205246906585 0.1940397962 0.2996570499 -3.3319838773 - 0.996916402281E-01 0.0625478779 0.8139840244 2.5816191648 - 2 1 2 4 2 1 - 2.40546909062 0.0294233486 -0.0546053962 0.0167331253 - 0.809012693559 0.1223315035 -0.0601631857 0.1224562190 - 0.272088941359 0.4835553270 -1.1656518229 0.5916787382 - 0.915095555354E-01 0.5155608870 1.2881541022 0.4465001037 - -He TZVP-MOLOPT-PBE-GTH-q2 TZVP-MOLOPT-GGA-GTH-q2 - 2 - 1 0 0 8 3 - 15.6308967010 0.0284685266 -0.0251206763 0.0250614760 - 7.59217157660 0.0588148832 -0.0528809562 0.0919100135 - 3.68763675886 0.1027987551 -0.1048684789 0.0635303462 - 1.79114298565 0.1897922568 -0.2625011156 0.7320854288 - 0.869986228261 0.2610764439 -0.3401676738 -0.4893354855 - 0.422565950027 0.2797911147 -0.0994916383 0.8502509310 - 0.205246906585 0.1940397962 0.2996570499 -3.3319838773 - 0.996916402281E-01 0.0625478779 0.8139840244 2.5816191648 - 1 1 1 4 1 - 2.40546909062 0.0294233486 - 0.809012693559 0.1223315035 - 0.272088941359 0.4835553270 - 0.915095555354E-01 0.5155608870 - -He DZVP-MOLOPT-PBE-GTH-q2 DZVP-MOLOPT-GGA-GTH-q2 - 2 - 1 0 0 8 2 - 15.6308967010 0.0284685266 -0.0251206763 - 7.59217157660 0.0588148832 -0.0528809562 - 3.68763675886 0.1027987551 -0.1048684789 - 1.79114298565 0.1897922568 -0.2625011156 - 0.869986228261 0.2610764439 -0.3401676738 - 0.422565950027 0.2797911147 -0.0994916383 - 0.205246906585 0.1940397962 0.2996570499 - 0.996916402281E-01 0.0625478779 0.8139840244 - 1 1 1 4 1 - 2.40546909062 0.0294233486 - 0.809012693559 0.1223315035 - 0.272088941359 0.4835553270 - 0.915095555354E-01 0.5155608870 - -############################################################################################################################# -# Lithium -############################################################################################################################# - -Li TZV2P-MOLOPT-PBE-GTH-q1 TZV2P-MOLOPT-GGA-GTH-q1 - 1 - 2 0 2 4 3 2 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 -1.03673149545995E-02 5.38895380355749E-04 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 -5.35113537043150E-03 3.20585097997588E-05 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 -4.74440664887803E-01 9.99999815986497E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 8.80210167875661E-01 2.76750778591919E-04 - -Li TZVP-MOLOPT-PBE-GTH-q1 TZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 4 3 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 - -Li DZVP-MOLOPT-PBE-GTH-q1 DZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 4 2 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 1.30322609738977E-02 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 9.22552680884175E-03 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 8.80070309524562E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 4.74574862505748E-01 - -Li TZV2P-MOLOPT-PBE-GTH-q3 TZV2P-MOLOPT-GGA-GTH-q3 - 1 - 2 0 2 5 4 2 1 - 7.13002679057289 4.55192406518897E-01 7.95670549627334E-02 -2.70911985755654E-02 -3.03388407635803E-01 -4.33560136355406E-02 -1.07726975906649E-01 -1.10711375411734E-04 - 1.98345055482154 6.69094143675926E-01 2.36260965452838E-01 2.64320868175509E-02 -4.41762535609484E-01 -9.06362076474094E-03 -2.81842157704846E-02 -1.07752772354147E-03 - 0.61054853394678 4.61085747485362E-01 3.02538761493955E-01 3.84777415196574E-02 8.32961365194343E-01 -3.35245897627058E-01 -8.50150212490329E-01 9.83237423660622E-02 - 0.10464690341681 3.24274183687255E-01 -7.83136879919911E-01 -5.09320733865311E-01 1.30506313040037E-01 -8.78694403049577E-01 4.35258720053057E-01 9.75591169348956E-01 - 0.03818397374492 1.65405825792032E-01 -4.82718101039169E-01 8.58882567763869E-01 4.40999160357828E-02 -3.36963560394657E-01 -2.74581520616071E-01 1.96349531836632E-01 - -Li TZVP-MOLOPT-PBE-GTH-q3 TZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 1 5 4 1 - 7.13002679057289 4.55192406518897E-01 7.95670549627334E-02 -2.70911985755654E-02 -3.03388407635803E-01 -4.33560136355406E-02 - 1.98345055482154 6.69094143675926E-01 2.36260965452838E-01 2.64320868175509E-02 -4.41762535609484E-01 -9.06362076474094E-03 - 0.61054853394678 4.61085747485362E-01 3.02538761493955E-01 3.84777415196574E-02 8.32961365194343E-01 -3.35245897627058E-01 - 0.10464690341681 3.24274183687255E-01 -7.83136879919911E-01 -5.09320733865311E-01 1.30506313040037E-01 -8.78694403049577E-01 - 0.03818397374492 1.65405825792032E-01 -4.82718101039169E-01 8.58882567763869E-01 4.40999160357828E-02 -3.36963560394657E-01 - -Li DZVP-MOLOPT-PBE-GTH-q3 DZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 1 5 3 1 - 7.13002679057289 4.55192406518897E-01 7.95670549627334E-02 -2.70911985755654E-02 -4.33560136355406E-02 - 1.98345055482154 6.69094143675926E-01 2.36260965452838E-01 2.64320868175509E-02 -9.06362076474094E-03 - 0.61054853394678 4.61085747485362E-01 3.02538761493955E-01 3.84777415196574E-02 -3.35245897627058E-01 - 0.10464690341681 3.24274183687255E-01 -7.83136879919911E-01 -5.09320733865311E-01 -8.78694403049577E-01 - 0.03818397374492 1.65405825792032E-01 -4.82718101039169E-01 8.58882567763869E-01 -3.36963560394657E-01 - -############################################################################################################################# -# Beryllium -############################################################################################################################# - -Be TZV2P-MOLOPT-PBE-GTH-q2 TZV2P-MOLOPT-GGA-GTH-q2 - 1 - 2 0 2 5 3 2 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 -9.01856393914689E-02 9.77310235908170E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 -6.33654897222628E-01 6.52204714856588E-01 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 8.02161518348421E-02 7.01690228976074E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 6.30713089940024E-01 -1.91019853054426E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 4.31409769055418E-01 1.90315252266595E-01 - -Be TZVP-MOLOPT-PBE-GTH-q2 TZVP-MOLOPT-GGA-GTH-q2 - 1 - 2 0 1 5 3 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 - -Be DZVP-MOLOPT-PBE-GTH-q2 DZVP-MOLOPT-GGA-GTH-q2 - 1 - 2 0 1 5 2 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 9.28330820229291E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 4.90759385524516E-01 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 7.85056907810377E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 3.60011495173807E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 6.79309888316935E-02 - -Be TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 6 4 2 1 - 15.02090627119885 -2.42097685248685E-01 6.99518272772564E-02 -5.35217165453167E-02 5.05034598173260E-02 1.67243231161818E-02 -2.71991545770501E-02 3.22503594514942E-04 - 6.80740495343491 -5.32940552673258E-01 1.67004071018518E-01 -1.50968286231358E-01 1.22899574931735E-01 -2.68083667780315E-02 -5.94568160445569E-02 2.51603218764801E-02 - 2.10807679826291 -6.69376843705680E-01 3.54976293810702E-01 4.11338118999924E-01 -1.33888864836140E-01 -9.68878081180205E-02 -6.62856319818364E-02 1.84438867835252E-02 - 0.65753335908566 -2.03814178566993E-01 1.32667084059432E-01 -8.59103513168870E-01 2.00949523076056E-01 -3.93264260470564E-01 -8.85959170980907E-01 6.10033783231793E-01 - 0.21492308172976 -2.96963442610730E-01 -7.04427366544025E-01 1.65924820848593E-01 6.08786298192225E-01 -8.28987093851051E-01 2.55106121916010E-01 7.81487274387899E-01 - 0.06437460992642 -2.82081927092147E-01 -5.72179817039408E-01 -1.98884543781769E-01 -7.43920290898078E-01 -3.84366987123003E-01 3.75936858959989E-01 1.27134183131443E-01 - -Be TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 1 6 4 1 - 15.02090627119885 -2.42097685248685E-01 6.99518272772564E-02 -5.35217165453167E-02 5.05034598173260E-02 1.67243231161818E-02 - 6.80740495343491 -5.32940552673258E-01 1.67004071018518E-01 -1.50968286231358E-01 1.22899574931735E-01 -2.68083667780315E-02 - 2.10807679826291 -6.69376843705680E-01 3.54976293810702E-01 4.11338118999924E-01 -1.33888864836140E-01 -9.68878081180205E-02 - 0.65753335908566 -2.03814178566993E-01 1.32667084059432E-01 -8.59103513168870E-01 2.00949523076056E-01 -3.93264260470564E-01 - 0.21492308172976 -2.96963442610730E-01 -7.04427366544025E-01 1.65924820848593E-01 6.08786298192225E-01 -8.28987093851051E-01 - 0.06437460992642 -2.82081927092147E-01 -5.72179817039408E-01 -1.98884543781769E-01 -7.43920290898078E-01 -3.84366987123003E-01 - -Be DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 1 6 3 1 - 15.02090627119885 -2.42097685248685E-01 6.99518272772564E-02 5.05034598173260E-02 1.67243231161818E-02 - 6.80740495343491 -5.32940552673258E-01 1.67004071018518E-01 1.22899574931735E-01 -2.68083667780315E-02 - 2.10807679826291 -6.69376843705680E-01 3.54976293810702E-01 -1.33888864836140E-01 -9.68878081180205E-02 - 0.65753335908566 -2.03814178566993E-01 1.32667084059432E-01 2.00949523076056E-01 -3.93264260470564E-01 - 0.21492308172976 -2.96963442610730E-01 -7.04427366544025E-01 6.08786298192225E-01 -8.28987093851051E-01 - 0.06437460992642 -2.82081927092147E-01 -5.72179817039408E-01 -7.43920290898078E-01 -3.84366987123003E-01 - -############################################################################################################################# -# Boron -############################################################################################################################# - -B TZV2P-MOLOPT-PBE-GTH-q3 TZV2P-MOLOPT-GGA-GTH-q3 - 1 - 2 0 3 5 3 3 2 1 - 3.57523327572698 -1.68920886782980E-01 2.11171336429927E-01 -4.24846653385680E-01 -8.53042325974634E-02 1.08293970887742E-01 1.63219475839959E-01 -1.29959017744676E-02 3.44292315672601E-03 -1.51631960589816E-04 - 1.34769898315049 -2.76828770226591E-01 1.56828739646374E-01 -5.28538662701368E-03 -1.76539118064018E-01 2.35069301039393E-01 3.26034867239647E-01 3.01188456690284E-01 -4.09879368467911E-02 8.01420687294751E-04 - 0.61455302434007 4.35339134125271E-01 -3.67291895914691E-01 6.21758990608821E-01 -3.99702258996559E-01 4.55860014199156E-01 6.28352835992998E-01 2.80737748024918E-01 -3.59522554171522E-02 8.63941805701231E-03 - 0.25352274278237 7.42130620863902E-01 -1.44347353332841E-01 -6.02926860331952E-01 -6.59199688218460E-01 3.57274391920238E-01 -6.61280173753651E-01 9.01059810570371E-01 -1.24174073717145E-01 9.99958622974962E-01 - 0.08513736405744 3.93132987497238E-01 8.80381688742175E-01 2.63386302761828E-01 -6.06012378503829E-01 -7.73021019061309E-01 1.86927561773146E-01 1.35625051898154E-01 9.90755454216675E-01 -2.72901562558552E-03 - -B TZVP-MOLOPT-PBE-GTH-q3 TZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 2 5 3 3 1 - 3.57523327572698 -1.68920886782980E-01 2.11171336429927E-01 -4.24846653385680E-01 -8.53042325974634E-02 1.08293970887742E-01 1.63219475839959E-01 -1.29959017744676E-02 - 1.34769898315049 -2.76828770226591E-01 1.56828739646374E-01 -5.28538662701368E-03 -1.76539118064018E-01 2.35069301039393E-01 3.26034867239647E-01 3.01188456690284E-01 - 0.61455302434007 4.35339134125271E-01 -3.67291895914691E-01 6.21758990608821E-01 -3.99702258996559E-01 4.55860014199156E-01 6.28352835992998E-01 2.80737748024918E-01 - 0.25352274278237 7.42130620863902E-01 -1.44347353332841E-01 -6.02926860331952E-01 -6.59199688218460E-01 3.57274391920238E-01 -6.61280173753651E-01 9.01059810570371E-01 - 0.08513736405744 3.93132987497238E-01 8.80381688742175E-01 2.63386302761828E-01 -6.06012378503829E-01 -7.73021019061309E-01 1.86927561773146E-01 1.35625051898154E-01 - -B DZVP-MOLOPT-PBE-GTH-q3 DZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 2 5 2 2 1 - 3.57523327572698 -1.68920886782980E-01 2.11171336429927E-01 -8.53042325974634E-02 1.08293970887742E-01 -1.29959017744676E-02 - 1.34769898315049 -2.76828770226591E-01 1.56828739646374E-01 -1.76539118064018E-01 2.35069301039393E-01 3.01188456690284E-01 - 0.61455302434007 4.35339134125271E-01 -3.67291895914691E-01 -3.99702258996559E-01 4.55860014199156E-01 2.80737748024918E-01 - 0.25352274278237 7.42130620863902E-01 -1.44347353332841E-01 -6.59199688218460E-01 3.57274391920238E-01 9.01059810570371E-01 - 0.08513736405744 3.93132987497238E-01 8.80381688742175E-01 -6.06012378503829E-01 -7.73021019061309E-01 1.35625051898154E-01 - -############################################################################################################################# -# Carbon -############################################################################################################################# - -C TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 3 5 3 3 2 1 - 5.59901014838892 -1.83155884314756E-01 2.71865072691389E-01 -8.11364675780398E-01 -1.00123645515581E-01 6.82447687229518E-02 6.56915760620102E-02 -1.73822854585936E-01 -2.35296103837644E-02 -2.13029903132464E-03 - 2.00851706576486 -2.26760185784623E-01 1.69561479342994E-01 -1.77568284361490E-01 -2.97554402435039E-01 2.24325818590448E-01 6.67176955837015E-01 3.77132855011109E-01 8.26839344415928E-03 -6.07719791123206E-03 - 0.75555690239755 5.42190226432892E-01 -1.27427898475984E-01 1.82912537382255E-01 -6.37108775555108E-01 2.50865801382500E-01 2.62214609320881E-01 3.86633624918940E-01 3.46738546334587E-02 1.26913420074604E-02 - 0.29215774678590 7.67230367968930E-01 -1.51970274923640E-02 -4.42268380738888E-01 -6.51044286483991E-01 2.75189905555843E-02 -6.60009085173177E-01 8.21960762038376E-01 3.50641036229928E-02 9.99896361922042E-01 - 0.10532796426014 1.80058493303461E-01 9.38546465561994E-01 2.84778072104709E-01 -2.67713239021569E-01 -9.38791581508481E-01 2.14920991487820E-01 -4.95113183635646E-02 9.98471944296391E-01 2.17364778629100E-03 - -C TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 5 3 3 1 - 5.59901014838892 -1.83155884314756E-01 2.71865072691389E-01 -8.11364675780398E-01 -1.00123645515581E-01 6.82447687229518E-02 6.56915760620102E-02 -1.73822854585936E-01 - 2.00851706576486 -2.26760185784623E-01 1.69561479342994E-01 -1.77568284361490E-01 -2.97554402435039E-01 2.24325818590448E-01 6.67176955837015E-01 3.77132855011109E-01 - 0.75555690239755 5.42190226432892E-01 -1.27427898475984E-01 1.82912537382255E-01 -6.37108775555108E-01 2.50865801382500E-01 2.62214609320881E-01 3.86633624918940E-01 - 0.29215774678590 7.67230367968930E-01 -1.51970274923640E-02 -4.42268380738888E-01 -6.51044286483991E-01 2.75189905555843E-02 -6.60009085173177E-01 8.21960762038376E-01 - 0.10532796426014 1.80058493303461E-01 9.38546465561994E-01 2.84778072104709E-01 -2.67713239021569E-01 -9.38791581508481E-01 2.14920991487820E-01 -4.95113183635646E-02 - -C DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 5 2 2 1 - 5.59901014838892 -1.83155884314756E-01 2.71865072691389E-01 -1.00123645515581E-01 6.82447687229518E-02 -1.73822854585936E-01 - 2.00851706576486 -2.26760185784623E-01 1.69561479342994E-01 -2.97554402435039E-01 2.24325818590448E-01 3.77132855011109E-01 - 0.75555690239755 5.42190226432892E-01 -1.27427898475984E-01 -6.37108775555108E-01 2.50865801382500E-01 3.86633624918940E-01 - 0.29215774678590 7.67230367968930E-01 -1.51970274923640E-02 -6.51044286483991E-01 2.75189905555843E-02 8.21960762038376E-01 - 0.10532796426014 1.80058493303461E-01 9.38546465561994E-01 -2.67713239021569E-01 -9.38791581508481E-01 -4.95113183635646E-02 - -############################################################################################################################# -# Nitrogen -############################################################################################################################# - -N TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 7.67729137915484 -1.57743090618499E-01 4.64767274259296E-02 -6.42054237878408E-01 -1.02158523708243E-01 4.82409952132264E-02 1.13348876872995E-01 6.30369713987474E-02 1.15689826646974E-02 -8.54228537183937E-03 - 2.81966237794259 -1.74044102679302E-01 4.24004069220353E-02 -3.07113808999774E-01 -2.98226721897575E-01 1.34580220978959E-01 3.36292558509652E-01 1.14821628218594E-01 -2.08158735346914E-02 -4.50580977628561E-03 - 1.09114390677598 4.41288051809814E-01 -9.13540901978963E-02 5.27814087797249E-01 -5.60270180894578E-01 2.83662239065009E-01 6.00237358126624E-01 4.43570475758278E-01 -4.44906859281996E-02 1.93601793683141E-03 - 0.43100900982055 8.58813021027908E-01 -6.51904223705357E-02 -4.59412506921729E-01 -6.89335539768301E-01 1.57118280926414E-01 -7.07080456991621E-01 8.82189870978279E-01 -7.56269509650758E-02 9.99928248225900E-01 - 0.13893847703177 1.11941135993420E-01 9.91688841490055E-01 6.16433382506033E-02 -3.33973496542287E-01 -9.35099219564131E-01 1.17523140071880E-01 8.84793677023504E-02 9.95858424276491E-01 -6.81742424352485E-03 - -N TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 7.67729137915484 -1.57743090618499E-01 4.64767274259296E-02 -6.42054237878408E-01 -1.02158523708243E-01 4.82409952132264E-02 1.13348876872995E-01 6.30369713987474E-02 - 2.81966237794259 -1.74044102679302E-01 4.24004069220353E-02 -3.07113808999774E-01 -2.98226721897575E-01 1.34580220978959E-01 3.36292558509652E-01 1.14821628218594E-01 - 1.09114390677598 4.41288051809814E-01 -9.13540901978963E-02 5.27814087797249E-01 -5.60270180894578E-01 2.83662239065009E-01 6.00237358126624E-01 4.43570475758278E-01 - 0.43100900982055 8.58813021027908E-01 -6.51904223705357E-02 -4.59412506921729E-01 -6.89335539768301E-01 1.57118280926414E-01 -7.07080456991621E-01 8.82189870978279E-01 - 0.13893847703177 1.11941135993420E-01 9.91688841490055E-01 6.16433382506033E-02 -3.33973496542287E-01 -9.35099219564131E-01 1.17523140071880E-01 8.84793677023504E-02 - -N DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 7.67729137915484 -1.57743090618499E-01 4.64767274259296E-02 -1.02158523708243E-01 4.82409952132264E-02 6.30369713987474E-02 - 2.81966237794259 -1.74044102679302E-01 4.24004069220353E-02 -2.98226721897575E-01 1.34580220978959E-01 1.14821628218594E-01 - 1.09114390677598 4.41288051809814E-01 -9.13540901978963E-02 -5.60270180894578E-01 2.83662239065009E-01 4.43570475758278E-01 - 0.43100900982055 8.58813021027908E-01 -6.51904223705357E-02 -6.89335539768301E-01 1.57118280926414E-01 8.82189870978279E-01 - 0.13893847703177 1.11941135993420E-01 9.91688841490055E-01 -3.33973496542287E-01 -9.35099219564131E-01 8.84793677023504E-02 - -############################################################################################################################# -# Oxygen -############################################################################################################################# - -O TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 10.27704242406505 -1.49868256024880E-01 4.87596886258794E-02 -5.53669874919871E-01 -9.24779725877624E-02 6.96521980106397E-02 1.20727677711086E-01 -6.77536972887194E-02 -1.39107655831647E-02 -2.42068472127188E-02 - 3.56405253880618 -1.50283608564945E-01 3.88821197655349E-02 -1.92378825213863E-01 -2.90527105694297E-01 2.15775427853434E-01 4.18617946994965E-01 1.82303508690924E-01 2.64964049800176E-02 1.33535604410894E-02 - 1.31363563226775 5.39068797289606E-01 -1.25699044360202E-01 5.91746387586808E-01 -5.18398147191831E-01 3.67414070470753E-01 5.18264995222031E-01 3.34682703085916E-01 5.92344408125691E-02 1.59429141137979E-02 - 0.48890324671371 8.02346121882746E-01 -7.57512538516891E-02 -5.49213059041492E-01 -6.26250099252499E-01 2.67796450584559E-01 -7.27741038771548E-01 9.10370319696758E-01 1.30790800128982E-01 9.99466389226907E-01 - 0.15533153369410 1.43526566604286E-01 9.87204219659982E-01 6.81269826999462E-02 -4.96100795824058E-01 -8.61325430903662E-01 1.09445043302219E-01 -1.46247176017229E-01 9.89186271006259E-01 -6.96213091339795E-03 - -O TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 10.27704242406505 -1.49868256024880E-01 4.87596886258794E-02 -5.53669874919871E-01 -9.24779725877624E-02 6.96521980106397E-02 1.20727677711086E-01 -6.77536972887194E-02 - 3.56405253880618 -1.50283608564945E-01 3.88821197655349E-02 -1.92378825213863E-01 -2.90527105694297E-01 2.15775427853434E-01 4.18617946994965E-01 1.82303508690924E-01 - 1.31363563226775 5.39068797289606E-01 -1.25699044360202E-01 5.91746387586808E-01 -5.18398147191831E-01 3.67414070470753E-01 5.18264995222031E-01 3.34682703085916E-01 - 0.48890324671371 8.02346121882746E-01 -7.57512538516891E-02 -5.49213059041492E-01 -6.26250099252499E-01 2.67796450584559E-01 -7.27741038771548E-01 9.10370319696758E-01 - 0.15533153369410 1.43526566604286E-01 9.87204219659982E-01 6.81269826999462E-02 -4.96100795824058E-01 -8.61325430903662E-01 1.09445043302219E-01 -1.46247176017229E-01 - -O DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 10.27704242406505 -1.49868256024880E-01 4.87596886258794E-02 -9.24779725877624E-02 6.96521980106397E-02 -6.77536972887194E-02 - 3.56405253880618 -1.50283608564945E-01 3.88821197655349E-02 -2.90527105694297E-01 2.15775427853434E-01 1.82303508690924E-01 - 1.31363563226775 5.39068797289606E-01 -1.25699044360202E-01 -5.18398147191831E-01 3.67414070470753E-01 3.34682703085916E-01 - 0.48890324671371 8.02346121882746E-01 -7.57512538516891E-02 -6.26250099252499E-01 2.67796450584559E-01 9.10370319696758E-01 - 0.15533153369410 1.43526566604286E-01 9.87204219659982E-01 -4.96100795824058E-01 -8.61325430903662E-01 -1.46247176017229E-01 - -############################################################################################################################# -# Fluor -############################################################################################################################# - -F TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 13.23012792425667 1.41095120428640E-01 -8.82775774552689E-03 -1.26466524078665E-01 -1.00288729731783E-01 4.19812353596362E-02 6.52126810831851E-01 4.16711284715773E-02 1.01420455638419E-02 7.14859847854791E-04 - 4.65895757436792 1.43335048965262E-01 -2.28265043911868E-02 -3.45841870112070E-01 -3.16315651405353E-01 1.15887868146056E-01 6.11959531680022E-02 5.56811622137553E-02 2.19635957033429E-03 -7.42817044405614E-03 - 1.66107055397043 -5.45747867506237E-01 -2.21552190121803E-02 -8.07858667682663E-01 -5.80372817135959E-01 2.25423260614070E-01 4.94008052273495E-01 3.10705925849884E-01 3.96294266047484E-02 1.96512201099148E-03 - 0.58284503545941 -8.13241514395457E-01 3.21197447360922E-02 4.58287380224744E-01 -6.55459714578306E-01 2.39845543847101E-01 -5.71712534263167E-01 9.38895400609295E-01 1.24384702194653E-01 9.99969286459376E-01 - 0.18405940715123 -1.85670435323358E-02 -9.98938681631198E-01 4.16733648938952E-02 -3.51321128114135E-01 -9.36197653578052E-01 9.30055726686776E-03 -1.30768419669689E-01 9.91388051836084E-01 -1.36955929432582E-03 - -F TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 13.23012792425667 1.41095120428640E-01 -8.82775774552689E-03 -1.26466524078665E-01 -1.00288729731783E-01 4.19812353596362E-02 6.52126810831851E-01 4.16711284715773E-02 - 4.65895757436792 1.43335048965262E-01 -2.28265043911868E-02 -3.45841870112070E-01 -3.16315651405353E-01 1.15887868146056E-01 6.11959531680022E-02 5.56811622137553E-02 - 1.66107055397043 -5.45747867506237E-01 -2.21552190121803E-02 -8.07858667682663E-01 -5.80372817135959E-01 2.25423260614070E-01 4.94008052273495E-01 3.10705925849884E-01 - 0.58284503545941 -8.13241514395457E-01 3.21197447360922E-02 4.58287380224744E-01 -6.55459714578306E-01 2.39845543847101E-01 -5.71712534263167E-01 9.38895400609295E-01 - 0.18405940715123 -1.85670435323358E-02 -9.98938681631198E-01 4.16733648938952E-02 -3.51321128114135E-01 -9.36197653578052E-01 9.30055726686776E-03 -1.30768419669689E-01 - -F DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 13.23012792425667 1.41095120428640E-01 -8.82775774552689E-03 -1.00288729731783E-01 4.19812353596362E-02 4.16711284715773E-02 - 4.65895757436792 1.43335048965262E-01 -2.28265043911868E-02 -3.16315651405353E-01 1.15887868146056E-01 5.56811622137553E-02 - 1.66107055397043 -5.45747867506237E-01 -2.21552190121803E-02 -5.80372817135959E-01 2.25423260614070E-01 3.10705925849884E-01 - 0.58284503545941 -8.13241514395457E-01 3.21197447360922E-02 -6.55459714578306E-01 2.39845543847101E-01 9.38895400609295E-01 - 0.18405940715123 -1.85670435323358E-02 -9.98938681631198E-01 -3.51321128114135E-01 -9.36197653578052E-01 -1.30768419669689E-01 - -############################################################################################################################# -# Neon -############################################################################################################################# - -Ne TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 3 3 - 20.8116665782 -0.0499051879 0.0339896342 -0.0539637837 -0.0323461944 0.0217234088 -0.0188680237 - 9.96861512161 -0.1100953591 0.0888109639 -0.0498737744 -0.0905323443 0.0569285540 -0.0978207228 - 4.77488369658 -0.0264587242 0.0156352649 -0.2173856972 -0.1667412899 0.1219907333 -0.0636396949 - 2.28712955989 0.2696059065 -0.2556096834 1.1112289398 -0.2643004638 0.1717478761 -0.4500261416 - 1.09551602848 0.4080406261 -0.8199652552 0.6272378147 -0.2853511220 0.2717383675 0.1799338022 - 0.524743062092 0.3522448628 0.0140028414 -1.9053453537 -0.2468620278 -0.0870569815 -0.3024676616 - 0.251347560470 0.1150423584 0.9109948662 -0.5759178263 -0.1415655423 -0.1851662209 2.1061787691 - 0.120393390057 0.0107986646 0.3393259618 1.5589249165 -0.0555579323 -0.7790606925 -1.8146472382 - 3 2 3 4 2 1 - 16.8164271077 0.0354300624 -0.0628208888 0.0228940417 - 6.69477035661 0.1551071390 -0.1245417112 0.1577051471 - 2.66524808396 0.5322703518 -1.0315637486 0.6103837608 - 1.06105915075 0.4390572325 1.2751750634 0.3870513952 - -Ne TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 3 3 - 20.8116665782 -0.0499051879 0.0339896342 -0.0539637837 -0.0323461944 0.0217234088 -0.0188680237 - 9.96861512161 -0.1100953591 0.0888109639 -0.0498737744 -0.0905323443 0.0569285540 -0.0978207228 - 4.77488369658 -0.0264587242 0.0156352649 -0.2173856972 -0.1667412899 0.1219907333 -0.0636396949 - 2.28712955989 0.2696059065 -0.2556096834 1.1112289398 -0.2643004638 0.1717478761 -0.4500261416 - 1.09551602848 0.4080406261 -0.8199652552 0.6272378147 -0.2853511220 0.2717383675 0.1799338022 - 0.524743062092 0.3522448628 0.0140028414 -1.9053453537 -0.2468620278 -0.0870569815 -0.3024676616 - 0.251347560470 0.1150423584 0.9109948662 -0.5759178263 -0.1415655423 -0.1851662209 2.1061787691 - 0.120393390057 0.0107986646 0.3393259618 1.5589249165 -0.0555579323 -0.7790606925 -1.8146472382 - 2 2 2 4 1 - 16.8164271077 0.0354300624 - 6.69477035661 0.1551071390 - 2.66524808396 0.5322703518 - 1.06105915075 0.4390572325 - -Ne DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 2 2 - 20.8116665782 -0.0499051879 0.0339896342 -0.0323461944 0.0217234088 - 9.96861512161 -0.1100953591 0.0888109639 -0.0905323443 0.0569285540 - 4.77488369658 -0.0264587242 0.0156352649 -0.1667412899 0.1219907333 - 2.28712955989 0.2696059065 -0.2556096834 -0.2643004638 0.1717478761 - 1.09551602848 0.4080406261 -0.8199652552 -0.2853511220 0.2717383675 - 0.524743062092 0.3522448628 0.0140028414 -0.2468620278 -0.0870569815 - 0.251347560470 0.1150423584 0.9109948662 -0.1415655423 -0.1851662209 - 0.120393390057 0.0107986646 0.3393259618 -0.0555579323 -0.7790606925 - 2 2 2 4 1 - 16.8164271077 0.0354300624 - 6.69477035661 0.1551071390 - 2.66524808396 0.5322703518 - 1.06105915075 0.4390572325 - -############################################################################################################################# -# Sodium -############################################################################################################################# - -Na TZV2P-MOLOPT-PBE-GTH-q1 TZV2P-MOLOPT-GGA-GTH-q1 - 1 - 2 0 2 3 3 2 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 8.25319840348854E-01 -9.29686125933925E-02 9.88742435397940E-01 4.01808736607890E-01 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 5.60620106436364E-01 6.69532915505373E-01 -2.50709297656926E-02 6.78002962670453E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 1.47512185679806E-01 6.15517442316349E-01 - -Na TZVP-MOLOPT-PBE-GTH-q1 TZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 3 3 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 8.25319840348854E-01 -9.29686125933925E-02 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 5.60620106436364E-01 6.69532915505373E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 - -NA DZVP-MOLOPT-PBE-GTH-q1 DZVP-MOLOPT-GGA-GTH-q1 - 1 - 2 0 1 3 2 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 -9.29686125933925E-02 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 6.69532915505373E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 7.36941322038149E-01 - -Na TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 23.79081214840574 7.44807862733427E-02 1.40467025541270E-02 7.35104697145907E-04 5.93623267397110E-02 -6.08291751466791E-02 -9.93557898661037E-03 -1.84997193832864E-02 1.88016431253592E-02 - 10.05759994065551 2.10980261681734E-01 4.31478801418365E-02 -2.36227121374802E-03 1.94602719380655E-01 -2.61904439017521E-01 -4.96539537741549E-02 -3.77153718611627E-02 -3.57315651149498E-02 - 3.48660883997075 -3.31139441549082E-01 -7.71333510903173E-02 1.23397103402561E-02 -6.51790681824047E-01 -5.67406887836641E-01 -1.06405035122084E-01 -2.56437438847362E-01 5.73432617162337E-02 - 1.26095388158312 -7.93525476134685E-01 -2.47005638659837E-01 5.72013947237595E-02 -6.14687324295107E-03 -6.49625226259722E-01 -1.36880717338135E-01 -5.80976058603335E-02 7.34713238835922E-02 - 0.46367206976262 -2.55159953256282E-01 -3.09380064089506E-01 2.92885769948760E-01 6.77429881585144E-01 -3.82579781379566E-01 -4.65550839044424E-02 3.79590874605816E-01 3.38981680853848E-01 - 0.16057431223610 -3.01762081198886E-01 3.90550614448030E-01 -8.06991996922374E-01 2.68370207098454E-01 -1.15368099696207E-01 3.15221429493470E-01 8.32542469122175E-01 4.42105969480040E-01 - 0.04108212236768 -2.33317327340609E-01 8.26277075020652E-01 5.09461925909025E-01 5.29453141255374E-02 -1.55129873875036E-01 9.30508184497699E-01 -3.03123117367778E-01 8.24207012933263E-01 - -Na TZVP-MOLOPT-PBE-GTH-q9 TZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 1 7 4 2 - 23.79081214840574 7.44807862733427E-02 1.40467025541270E-02 7.35104697145907E-04 5.93623267397110E-02 -6.08291751466791E-02 -9.93557898661037E-03 - 10.05759994065551 2.10980261681734E-01 4.31478801418365E-02 -2.36227121374802E-03 1.94602719380655E-01 -2.61904439017521E-01 -4.96539537741549E-02 - 3.48660883997075 -3.31139441549082E-01 -7.71333510903173E-02 1.23397103402561E-02 -6.51790681824047E-01 -5.67406887836641E-01 -1.06405035122084E-01 - 1.26095388158312 -7.93525476134685E-01 -2.47005638659837E-01 5.72013947237595E-02 -6.14687324295107E-03 -6.49625226259722E-01 -1.36880717338135E-01 - 0.46367206976262 -2.55159953256282E-01 -3.09380064089506E-01 2.92885769948760E-01 6.77429881585144E-01 -3.82579781379566E-01 -4.65550839044424E-02 - 0.16057431223610 -3.01762081198886E-01 3.90550614448030E-01 -8.06991996922374E-01 2.68370207098454E-01 -1.15368099696207E-01 3.15221429493470E-01 - 0.04108212236768 -2.33317327340609E-01 8.26277075020652E-01 5.09461925909025E-01 5.29453141255374E-02 -1.55129873875036E-01 9.30508184497699E-01 - -Na DZVP-MOLOPT-PBE-GTH-q9 DZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 1 7 3 2 - 23.79081214840574 7.44807862733427E-02 1.40467025541270E-02 7.35104697145907E-04 -6.08291751466791E-02 -9.93557898661037E-03 - 10.05759994065551 2.10980261681734E-01 4.31478801418365E-02 -2.36227121374802E-03 -2.61904439017521E-01 -4.96539537741549E-02 - 3.48660883997075 -3.31139441549082E-01 -7.71333510903173E-02 1.23397103402561E-02 -5.67406887836641E-01 -1.06405035122084E-01 - 1.26095388158312 -7.93525476134685E-01 -2.47005638659837E-01 5.72013947237595E-02 -6.49625226259722E-01 -1.36880717338135E-01 - 0.46367206976262 -2.55159953256282E-01 -3.09380064089506E-01 2.92885769948760E-01 -3.82579781379566E-01 -4.65550839044424E-02 - 0.16057431223610 -3.01762081198886E-01 3.90550614448030E-01 -8.06991996922374E-01 -1.15368099696207E-01 3.15221429493470E-01 - 0.04108212236768 -2.33317327340609E-01 8.26277075020652E-01 5.09461925909025E-01 -1.55129873875036E-01 9.30508184497699E-01 - -############################################################################################################################# -# Magnesium -############################################################################################################################# - -Mg TZV2P-MOLOPT-PBE-GTH-q10 TZV2P-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 7 4 3 1 - 30.66511264805410 5.05101591298220E-02 5.44261196570683E-02 -4.14857279921781E-03 -1.35986943997645E-02 5.91514290824296E-02 2.14896934322602E-02 -4.89966324771166E-03 2.94766736709816E-02 - 12.27585863903791 1.61416482178386E-01 1.70214301970214E-01 -2.26251016492683E-02 -8.79901837750851E-02 2.50962587524142E-01 9.51077890202922E-02 -3.23248541118298E-02 -1.81204445279745E-02 - 4.27200977614451 -2.58213242998081E-01 -2.58731881434535E-01 3.18864254767536E-02 1.14042748465575E-01 5.69067736629913E-01 2.18121129839253E-01 -7.19052368919082E-02 3.98433437491067E-02 - 1.49576890730141 -6.57888920467221E-01 -5.09953517184983E-01 -1.73036739689866E-01 -4.04280699972015E-01 6.28246455329401E-01 2.68063885726018E-01 -1.75835058955786E-01 7.24857428581497E-02 - 0.53746463134226 -3.10558327844975E-01 -1.19925280981795E-01 2.26984011540388E-02 8.94505353006247E-01 3.22159879581595E-01 -2.10623670200191E-02 5.47882442984300E-01 4.49231629673533E-01 - 0.15046849346346 3.39744820628441E-01 -5.89253733403952E-01 7.22930512848367E-01 -1.92217707949762E-02 2.79327587309031E-01 -7.60228489881509E-01 4.01804904833289E-01 8.70375357253968E-01 - 0.05346306902009 5.09929911296646E-01 -5.28647403658451E-01 -6.67359492990663E-01 1.22942536142210E-01 1.82143628902392E-01 -5.40986734864146E-01 -7.07969217676665E-01 1.80551324078459E-01 - -Mg TZVP-MOLOPT-PBE-GTH-q10 TZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 1 7 4 2 - 30.66511264805410 5.05101591298220E-02 5.44261196570683E-02 -4.14857279921781E-03 -1.35986943997645E-02 5.91514290824296E-02 2.14896934322602E-02 - 12.27585863903791 1.61416482178386E-01 1.70214301970214E-01 -2.26251016492683E-02 -8.79901837750851E-02 2.50962587524142E-01 9.51077890202922E-02 - 4.27200977614451 -2.58213242998081E-01 -2.58731881434535E-01 3.18864254767536E-02 1.14042748465575E-01 5.69067736629913E-01 2.18121129839253E-01 - 1.49576890730141 -6.57888920467221E-01 -5.09953517184983E-01 -1.73036739689866E-01 -4.04280699972015E-01 6.28246455329401E-01 2.68063885726018E-01 - 0.53746463134226 -3.10558327844975E-01 -1.19925280981795E-01 2.26984011540388E-02 8.94505353006247E-01 3.22159879581595E-01 -2.10623670200191E-02 - 0.15046849346346 3.39744820628441E-01 -5.89253733403952E-01 7.22930512848367E-01 -1.92217707949762E-02 2.79327587309031E-01 -7.60228489881509E-01 - 0.05346306902009 5.09929911296646E-01 -5.28647403658451E-01 -6.67359492990663E-01 1.22942536142210E-01 1.82143628902392E-01 -5.40986734864146E-01 - -Mg DZVP-MOLOPT-PBE-GTH-q10 DZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 1 7 3 2 - 30.66511264805410 5.05101591298220E-02 5.44261196570683E-02 -4.14857279921781E-03 5.91514290824296E-02 2.14896934322602E-02 - 12.27585863903791 1.61416482178386E-01 1.70214301970214E-01 -2.26251016492683E-02 2.50962587524142E-01 9.51077890202922E-02 - 4.27200977614451 -2.58213242998081E-01 -2.58731881434535E-01 3.18864254767536E-02 5.69067736629913E-01 2.18121129839253E-01 - 1.49576890730141 -6.57888920467221E-01 -5.09953517184983E-01 -1.73036739689866E-01 6.28246455329401E-01 2.68063885726018E-01 - 0.53746463134226 -3.10558327844975E-01 -1.19925280981795E-01 2.26984011540388E-02 3.22159879581595E-01 -2.10623670200191E-02 - 0.15046849346346 3.39744820628441E-01 -5.89253733403952E-01 7.22930512848367E-01 2.79327587309031E-01 -7.60228489881509E-01 - 0.05346306902009 5.09929911296646E-01 -5.28647403658451E-01 -6.67359492990663E-01 1.82143628902392E-01 -5.40986734864146E-01 - -############################################################################################################################# -# Aluminium -############################################################################################################################# - -Al TZV2P-MOLOPT-PBE-GTH-q3 TZV2P-MOLOPT-GGA-GTH-q3 - 1 - 2 0 3 4 3 3 2 1 - 0.93255672866082 1.44068158731867E-01 -5.87219876794402E-01 -6.38887790278359E-01 7.56100004481059E-02 -1.32585413373516E-01 -4.95603586960142E-01 3.11341612287490E-01 -6.59620587708547E-01 2.42766142824849E-01 - 0.31986612081442 2.04290223535817E-02 6.82252958437941E-01 -8.17923694325877E-02 -3.91596331972907E-01 8.17680891662171E-01 2.74456616612248E-01 8.31076698069311E-01 5.16969731534645E-01 8.95928729231545E-01 - 0.13831594273608 -9.05064591600738E-01 1.08202434436058E-01 -3.93237132483476E-01 -7.83206805096242E-01 -8.43487291779434E-02 -5.55668582634616E-01 4.29538992357692E-01 -5.42934124145744E-01 3.65108163463411E-01 - 0.04718609184019 -3.99606188285263E-01 -4.21895662673078E-01 6.56122669454433E-01 -4.76993229583544E-01 -5.53808955739430E-01 6.08508895960309E-01 1.66955612151184E-01 5.35304939835492E-02 7.12203693325873E-02 - -Al TZVP-MOLOPT-PBE-GTH-q3 TZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 2 4 3 3 1 - 0.93255672866082 1.44068158731867E-01 -5.87219876794402E-01 -6.38887790278359E-01 7.56100004481059E-02 -1.32585413373516E-01 -4.95603586960142E-01 3.11341612287490E-01 - 0.31986612081442 2.04290223535817E-02 6.82252958437941E-01 -8.17923694325877E-02 -3.91596331972907E-01 8.17680891662171E-01 2.74456616612248E-01 8.31076698069311E-01 - 0.13831594273608 -9.05064591600738E-01 1.08202434436058E-01 -3.93237132483476E-01 -7.83206805096242E-01 -8.43487291779434E-02 -5.55668582634616E-01 4.29538992357692E-01 - 0.04718609184019 -3.99606188285263E-01 -4.21895662673078E-01 6.56122669454433E-01 -4.76993229583544E-01 -5.53808955739430E-01 6.08508895960309E-01 1.66955612151184E-01 - -Al DZVP-MOLOPT-PBE-GTH-q3 DZVP-MOLOPT-GGA-GTH-q3 - 1 - 2 0 2 4 2 2 1 - 0.93255672866082 1.44068158731867E-01 -5.87219876794402E-01 7.56100004481059E-02 -1.32585413373516E-01 3.11341612287490E-01 - 0.31986612081442 2.04290223535817E-02 6.82252958437941E-01 -3.91596331972907E-01 8.17680891662171E-01 8.31076698069311E-01 - 0.13831594273608 -9.05064591600738E-01 1.08202434436058E-01 -7.83206805096242E-01 -8.43487291779434E-02 4.29538992357692E-01 - 0.04718609184019 -3.99606188285263E-01 -4.21895662673078E-01 -4.76993229583544E-01 -5.53808955739430E-01 1.66955612151184E-01 - -############################################################################################################################# -# Silicon -############################################################################################################################# - -Si TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.22572561638461 4.42121058209490E-01 -3.96859545970688E-01 -5.98696898149167E-01 1.31087356821012E-01 8.13138319797660E-02 -6.14342256229962E-01 2.70717858637866E-01 -8.38391711905273E-01 2.08218906834555E-01 - 0.42099053879393 -3.88451199997312E-01 3.23694264374270E-01 2.41707595848821E-01 -7.64556078997668E-01 -4.88986914503462E-01 2.21509411462924E-01 8.05507256291022E-01 4.64425886726687E-01 8.40563538868680E-01 - 0.16952356596164 -8.08290311232822E-01 -3.89084524937603E-01 -4.30084553073501E-01 -6.31075765457445E-01 6.12884924801084E-01 -3.92203091653796E-01 5.24573647345835E-01 -2.83585143010270E-01 4.99086031567217E-01 - 0.04752233180448 1.73611023704017E-02 -7.65726946396181E-01 6.31004547894162E-01 3.67222026729945E-03 6.15346997331359E-01 6.47837871493195E-01 5.18882413204081E-02 3.14229185551135E-02 -3.17955508785506E-02 - -Si TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.22572561638461 4.42121058209490E-01 -3.96859545970688E-01 -5.98696898149167E-01 1.31087356821012E-01 8.13138319797660E-02 -6.14342256229962E-01 2.70717858637866E-01 - 0.42099053879393 -3.88451199997312E-01 3.23694264374270E-01 2.41707595848821E-01 -7.64556078997668E-01 -4.88986914503462E-01 2.21509411462924E-01 8.05507256291022E-01 - 0.16952356596164 -8.08290311232822E-01 -3.89084524937603E-01 -4.30084553073501E-01 -6.31075765457445E-01 6.12884924801084E-01 -3.92203091653796E-01 5.24573647345835E-01 - 0.04752233180448 1.73611023704017E-02 -7.65726946396181E-01 6.31004547894162E-01 3.67222026729945E-03 6.15346997331359E-01 6.47837871493195E-01 5.18882413204081E-02 - -Si DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.22572561638461 4.42121058209490E-01 -3.96859545970688E-01 1.31087356821012E-01 8.13138319797660E-02 2.70717858637866E-01 - 0.42099053879393 -3.88451199997312E-01 3.23694264374270E-01 -7.64556078997668E-01 -4.88986914503462E-01 8.05507256291022E-01 - 0.16952356596164 -8.08290311232822E-01 -3.89084524937603E-01 -6.31075765457445E-01 6.12884924801084E-01 5.24573647345835E-01 - 0.04752233180448 1.73611023704017E-02 -7.65726946396181E-01 3.67222026729945E-03 6.15346997331359E-01 5.18882413204081E-02 - -############################################################################################################################# -# Phosphorous -############################################################################################################################# - -P TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.52997442810250 3.72140622491875E-01 2.94912996620757E-01 -7.17282511679776E-01 1.42007115981761E-01 1.02489790741895E-01 1.41577246248583E-01 2.58356603330289E-01 -6.28502463860785E-02 1.49619148548671E-01 - 0.57215623734269 -2.86654463183099E-01 -3.54714954358767E-01 3.00878415642023E-01 -6.90107171500210E-01 -4.44463997488106E-01 5.67445251868649E-01 7.86129849829025E-01 5.91966557211443E-01 7.85558833487888E-01 - 0.22147285204987 -8.55355955675672E-01 2.06831186295467E-02 -5.07546560722881E-01 -7.04204434492490E-01 3.54647334824100E-01 -5.96016566821706E-01 5.61466877410575E-01 -8.00245983980688E-01 5.83224077945255E-01 - 0.07588507590177 -2.18418783346870E-01 8.87003852405490E-01 3.70640615876719E-01 -8.76480763943743E-02 8.16194134769871E-01 5.50205435769641E-01 2.58269128027405E-03 7.23312297366912E-02 -1.42692341846458E-01 - -P TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.52997442810250 3.72140622491875E-01 2.94912996620757E-01 -7.17282511679776E-01 1.42007115981761E-01 1.02489790741895E-01 1.41577246248583E-01 2.58356603330289E-01 - 0.57215623734269 -2.86654463183099E-01 -3.54714954358767E-01 3.00878415642023E-01 -6.90107171500210E-01 -4.44463997488106E-01 5.67445251868649E-01 7.86129849829025E-01 - 0.22147285204987 -8.55355955675672E-01 2.06831186295467E-02 -5.07546560722881E-01 -7.04204434492490E-01 3.54647334824100E-01 -5.96016566821706E-01 5.61466877410575E-01 - 0.07588507590177 -2.18418783346870E-01 8.87003852405490E-01 3.70640615876719E-01 -8.76480763943743E-02 8.16194134769871E-01 5.50205435769641E-01 2.58269128027405E-03 - -P DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.52997442810250 3.72140622491875E-01 2.94912996620757E-01 1.42007115981761E-01 1.02489790741895E-01 2.58356603330289E-01 - 0.57215623734269 -2.86654463183099E-01 -3.54714954358767E-01 -6.90107171500210E-01 -4.44463997488106E-01 7.86129849829025E-01 - 0.22147285204987 -8.55355955675672E-01 2.06831186295467E-02 -7.04204434492490E-01 3.54647334824100E-01 5.61466877410575E-01 - 0.07588507590177 -2.18418783346870E-01 8.87003852405490E-01 -8.76480763943743E-02 8.16194134769871E-01 2.58269128027405E-03 - -############################################################################################################################# -# Sulfur -############################################################################################################################# - -S TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.90928473004308 3.15669989593405E-01 -1.65456324788273E-01 3.10548000189879E-01 2.12914054759076E-01 1.55419933935669E-01 -7.11939992762134E-01 7.69801068642102E-02 -1.88997576689492E-01 -1.06596717424030E-01 - 1.19506924590343 -6.18859553620396E-02 -9.38673161414144E-02 -9.35734177878882E-01 -3.46018377109546E-01 -2.07811881091118E-01 5.31802271666964E-01 3.74453729277594E-01 9.11097678000808E-01 4.72918833714747E-01 - 0.37255650459583 -7.61235407877732E-01 5.43670742015259E-01 1.15196623983730E-01 -8.19216679563436E-01 -3.21721314227604E-01 -4.50938487460970E-01 8.99702285348994E-01 -3.66075556598410E-01 8.72423546594614E-01 - 0.11964558871342 -5.63065928637358E-01 -8.17456577332731E-01 1.21207366732185E-01 -4.04750441523642E-01 9.10579080686827E-01 8.35599849337089E-02 2.10699467287116E-01 1.30239782017600E-02 6.21455702329570E-02 - -S TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.90928473004308 3.15669989593405E-01 -1.65456324788273E-01 3.10548000189879E-01 2.12914054759076E-01 1.55419933935669E-01 -7.11939992762134E-01 7.69801068642102E-02 - 1.19506924590343 -6.18859553620396E-02 -9.38673161414144E-02 -9.35734177878882E-01 -3.46018377109546E-01 -2.07811881091118E-01 5.31802271666964E-01 3.74453729277594E-01 - 0.37255650459583 -7.61235407877732E-01 5.43670742015259E-01 1.15196623983730E-01 -8.19216679563436E-01 -3.21721314227604E-01 -4.50938487460970E-01 8.99702285348994E-01 - 0.11964558871342 -5.63065928637358E-01 -8.17456577332731E-01 1.21207366732185E-01 -4.04750441523642E-01 9.10579080686827E-01 8.35599849337089E-02 2.10699467287116E-01 - -S DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.90928473004308 3.15669989593405E-01 -1.65456324788273E-01 2.12914054759076E-01 1.55419933935669E-01 7.69801068642102E-02 - 1.19506924590343 -6.18859553620396E-02 -9.38673161414144E-02 -3.46018377109546E-01 -2.07811881091118E-01 3.74453729277594E-01 - 0.37255650459583 -7.61235407877732E-01 5.43670742015259E-01 -8.19216679563436E-01 -3.21721314227604E-01 8.99702285348994E-01 - 0.11964558871342 -5.63065928637358E-01 -8.17456577332731E-01 -4.04750441523642E-01 9.10579080686827E-01 2.10699467287116E-01 - -############################################################################################################################# -# Chlor -############################################################################################################################# - -Cl TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.99824811943664 4.33846894941631E-01 3.07041170622732E-01 1.75957585523757E-02 3.45339975324402E-01 1.79965250304009E-01 -3.72667358036020E-01 9.05635141754461E-02 -2.17425270215822E-01 -1.43769165568981E-01 - 1.50363082119869 -3.38194302379175E-01 -3.89997660747777E-02 -9.17322433894228E-01 -4.97369383451272E-01 -2.01781984518266E-01 -8.34831128966391E-01 2.85556761650639E-01 9.18680132432250E-01 4.08136672326571E-01 - 0.40650884550636 -5.13548002397481E-01 -6.29188376955880E-01 3.25113335470044E-01 -6.70835040884209E-01 -3.34082727506389E-01 4.03493031418157E-01 9.41536415237722E-01 -2.84903780503556E-01 9.00979681734397E-01 - 0.12853799110242 -6.58536206158268E-01 7.12970352884578E-01 2.29153356193791E-01 -4.28187278851352E-01 9.02931487206409E-01 3.70054044720501E-02 1.54158245180379E-01 1.66081010355251E-01 3.14721596903698E-02 - -Cl TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.99824811943664 4.33846894941631E-01 3.07041170622732E-01 1.75957585523757E-02 3.45339975324402E-01 1.79965250304009E-01 -3.72667358036020E-01 9.05635141754461E-02 - 1.50363082119869 -3.38194302379175E-01 -3.89997660747777E-02 -9.17322433894228E-01 -4.97369383451272E-01 -2.01781984518266E-01 -8.34831128966391E-01 2.85556761650639E-01 - 0.40650884550636 -5.13548002397481E-01 -6.29188376955880E-01 3.25113335470044E-01 -6.70835040884209E-01 -3.34082727506389E-01 4.03493031418157E-01 9.41536415237722E-01 - 0.12853799110242 -6.58536206158268E-01 7.12970352884578E-01 2.29153356193791E-01 -4.28187278851352E-01 9.02931487206409E-01 3.70054044720501E-02 1.54158245180379E-01 - -Cl DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.99824811943664 4.33846894941631E-01 3.07041170622732E-01 3.45339975324402E-01 1.79965250304009E-01 9.05635141754461E-02 - 1.50363082119869 -3.38194302379175E-01 -3.89997660747777E-02 -4.97369383451272E-01 -2.01781984518266E-01 2.85556761650639E-01 - 0.40650884550636 -5.13548002397481E-01 -6.29188376955880E-01 -6.70835040884209E-01 -3.34082727506389E-01 9.41536415237722E-01 - 0.12853799110242 -6.58536206158268E-01 7.12970352884578E-01 -4.28187278851352E-01 9.02931487206409E-01 1.54158245180379E-01 - -############################################################################################################################# -# Argon -############################################################################################################################# - -Ar TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 3 3 - 12.3959616390 0.0021847393 -0.0050830371 -0.0040098900 -0.0016280233 0.0020000247 0.0069469357 - 6.01401843527 0.0279434444 0.0105940015 0.0253580510 0.0201853105 -0.0173483773 -0.0247036708 - 2.91775812099 -0.3460015544 0.1805636324 -0.3560906174 0.0512898178 -0.0110879438 0.1236135166 - 1.41557804391 0.0012073790 0.2443831417 -0.2383428921 -0.1709630949 0.0839223192 -0.3897195200 - 0.686781122800 0.5151336266 -1.1203982031 3.0341288473 -0.3678750809 0.4979818653 -0.3102321235 - 0.333198379746 0.4960731094 -0.6282538560 -2.6316769405 -0.3637711100 0.1359563151 -0.6062114418 - 0.161654356213 0.1812003234 1.1733918691 -1.2881338408 -0.2108018783 -0.1529034187 2.7335830763 - 0.784281451263E-01 0.0125142235 0.4572764524 1.9349513103 -0.0686711315 -0.9051374090 -2.0021481767 - 3 2 3 4 2 1 - 1.96746302815 0.0354298915 -0.0628207649 0.0228939187 - 0.783264459245 0.1551066208 -0.1245412130 0.1577044656 - 0.311824519362 0.5322697255 -1.0315649995 0.6103831881 - 0.124140103292 0.4390584751 1.2751747142 0.3870527349 - -Ar TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 3 3 - 12.3959616390 0.0021847393 -0.0050830371 -0.0040098900 -0.0016280233 0.0020000247 0.0069469357 - 6.01401843527 0.0279434444 0.0105940015 0.0253580510 0.0201853105 -0.0173483773 -0.0247036708 - 2.91775812099 -0.3460015544 0.1805636324 -0.3560906174 0.0512898178 -0.0110879438 0.1236135166 - 1.41557804391 0.0012073790 0.2443831417 -0.2383428921 -0.1709630949 0.0839223192 -0.3897195200 - 0.686781122800 0.5151336266 -1.1203982031 3.0341288473 -0.3678750809 0.4979818653 -0.3102321235 - 0.333198379746 0.4960731094 -0.6282538560 -2.6316769405 -0.3637711100 0.1359563151 -0.6062114418 - 0.161654356213 0.1812003234 1.1733918691 -1.2881338408 -0.2108018783 -0.1529034187 2.7335830763 - 0.784281451263E-01 0.0125142235 0.4572764524 1.9349513103 -0.0686711315 -0.9051374090 -2.0021481767 - 2 2 2 4 1 - 1.96746302815 0.0354298915 - 0.783264459245 0.1551066208 - 0.311824519362 0.5322697255 - 0.124140103292 0.4390584751 - -Ar DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 2 2 - 12.3959616390 0.0021847393 -0.0050830371 -0.0016280233 0.0020000247 - 6.01401843527 0.0279434444 0.0105940015 0.0201853105 -0.0173483773 - 2.91775812099 -0.3460015544 0.1805636324 0.0512898178 -0.0110879438 - 1.41557804391 0.0012073790 0.2443831417 -0.1709630949 0.0839223192 - 0.686781122800 0.5151336266 -1.1203982031 -0.3678750809 0.4979818653 - 0.333198379746 0.4960731094 -0.6282538560 -0.3637711100 0.1359563151 - 0.161654356213 0.1812003234 1.1733918691 -0.2108018783 -0.1529034187 - 0.784281451263E-01 0.0125142235 0.4572764524 -0.0686711315 -0.9051374090 - 2 2 2 4 1 - 1.96746302815 0.0354298915 - 0.783264459245 0.1551066208 - 0.311824519362 0.5322697255 - 0.124140103292 0.4390584751 - -############################################################################################################################# -# Potassium -############################################################################################################################# - -K TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 4 3 2 - 2.48747977586520 -4.04541449491646E-01 3.96810704822150E-01 4.38515247662444E-01 2.43235047279681E-01 5.73885817114187E-01 -1.38106310654091E-01 -9.39036120824994E-02 -7.07537555299719E-02 -5.13413185409032E-02 - 2.27394291855764 2.40062434349072E-01 -3.01093053424306E-01 -4.05959872277501E-01 6.22226509398589E-01 -6.58998983969840E-01 1.41212069969661E-01 -1.72824773279990E-02 2.65151738814355E-01 -1.24131758354338E-01 - 0.70553141160975 1.65018427547841E-01 -2.24132654574817E-01 -2.34500961442699E-01 -6.69419824548849E-01 -3.72473022526282E-01 2.30507363292612E-02 -3.25276102788827E-01 3.71935448527667E-01 -4.27349574075392E-01 - 0.27115084058935 -4.39965204747534E-02 -2.49999696936685E-01 -1.48434991047682E-01 3.13550775457242E-01 -2.46890361973185E-01 1.42359493137757E-02 1.81113853127736E-01 4.74790700382168E-01 -4.98214957134785E-01 - 0.09276063298934 7.63919901792343E-01 -8.51616896026069E-02 6.25087992363735E-01 7.85794209501056E-02 3.81680041314524E-02 3.70351684168966E-01 8.52536292389097E-01 6.25759917032562E-01 2.10680045529010E-01 - 0.03061539107740 4.07401339785384E-01 7.94919133640030E-01 -4.18500076446565E-01 3.25448473770435E-02 1.87690191958470E-01 9.07243864452896E-01 -3.54201252022712E-01 4.11522539694565E-01 7.11845132046993E-01 - -K TZVP-MOLOPT-PBE-GTH-q9 TZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 4 3 1 - 2.48747977586520 -4.04541449491646E-01 3.96810704822150E-01 4.38515247662444E-01 2.43235047279681E-01 5.73885817114187E-01 -1.38106310654091E-01 -9.39036120824994E-02 -7.07537555299719E-02 - 2.27394291855764 2.40062434349072E-01 -3.01093053424306E-01 -4.05959872277501E-01 6.22226509398589E-01 -6.58998983969840E-01 1.41212069969661E-01 -1.72824773279990E-02 2.65151738814355E-01 - 0.70553141160975 1.65018427547841E-01 -2.24132654574817E-01 -2.34500961442699E-01 -6.69419824548849E-01 -3.72473022526282E-01 2.30507363292612E-02 -3.25276102788827E-01 3.71935448527667E-01 - 0.27115084058935 -4.39965204747534E-02 -2.49999696936685E-01 -1.48434991047682E-01 3.13550775457242E-01 -2.46890361973185E-01 1.42359493137757E-02 1.81113853127736E-01 4.74790700382168E-01 - 0.09276063298934 7.63919901792343E-01 -8.51616896026069E-02 6.25087992363735E-01 7.85794209501056E-02 3.81680041314524E-02 3.70351684168966E-01 8.52536292389097E-01 6.25759917032562E-01 - 0.03061539107740 4.07401339785384E-01 7.94919133640030E-01 -4.18500076446565E-01 3.25448473770435E-02 1.87690191958470E-01 9.07243864452896E-01 -3.54201252022712E-01 4.11522539694565E-01 - -K DZVP-MOLOPT-PBE-GTH-q9 DZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 3 2 1 - 2.48747977586520 -4.04541449491646E-01 3.96810704822150E-01 4.38515247662444E-01 5.73885817114187E-01 -1.38106310654091E-01 -7.07537555299719E-02 - 2.27394291855764 2.40062434349072E-01 -3.01093053424306E-01 -4.05959872277501E-01 -6.58998983969840E-01 1.41212069969661E-01 2.65151738814355E-01 - 0.70553141160975 1.65018427547841E-01 -2.24132654574817E-01 -2.34500961442699E-01 -3.72473022526282E-01 2.30507363292612E-02 3.71935448527667E-01 - 0.27115084058935 -4.39965204747534E-02 -2.49999696936685E-01 -1.48434991047682E-01 -2.46890361973185E-01 1.42359493137757E-02 4.74790700382168E-01 - 0.09276063298934 7.63919901792343E-01 -8.51616896026069E-02 6.25087992363735E-01 3.81680041314524E-02 3.70351684168966E-01 6.25759917032562E-01 - 0.03061539107740 4.07401339785384E-01 7.94919133640030E-01 -4.18500076446565E-01 1.87690191958470E-01 9.07243864452896E-01 4.11522539694565E-01 - - -############################################################################################################################# -# Calcium -############################################################################################################################# - -Ca TZV2P-MOLOPT-PBE-GTH-q10 TZV2P-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 4.86540141765585 -1.54199865987515E-01 2.14669844150175E-01 -1.10736983937182E-01 4.28720745537583E-01 1.31693604522057E-01 8.80477369835443E-02 -2.96512638500754E-02 -2.09328190972531E-01 -2.64224395203297E-01 - 3.79721058523631 4.16735813603138E-01 -4.76296794084941E-01 1.90773798678188E-01 6.67108344442453E-01 -1.03521733711118E-01 -9.09524518879612E-02 -3.24513880784460E-02 3.79260976690032E-01 3.24898005419782E-01 - 1.20332327784441 -3.29330544182295E-01 2.94222081218640E-01 -7.49746657458220E-02 6.00202712783914E-01 -5.76396251549190E-01 -3.70577664545769E-01 -3.17257755392375E-01 3.76054159043875E-01 3.88580535034528E-02 - 0.47340483448075 -6.33654428434451E-01 1.39481260701925E-01 4.27668039117205E-01 5.36500865118236E-02 -5.38235611727097E-01 -4.22586146079642E-01 1.21121905711218E-01 4.88456471621248E-01 2.96556870567295E-01 - 0.16863643088169 9.00771846533892E-02 2.90570330987092E-01 -7.70708949602452E-01 8.68464429538736E-02 -3.33485795155784E-01 2.41179671565112E-01 8.70227784748326E-01 5.80510792430486E-01 -1.31577469879353E-01 - 0.04807706860503 5.33350936803232E-01 7.32533582536236E-01 4.10888355813381E-01 2.23840624398821E-02 -4.88668657758554E-01 7.80961431322155E-01 -3.54186833770217E-01 3.08777565074188E-01 -8.47265128912493E-01 - -Ca TZVP-MOLOPT-PBE-GTH-q10 TZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 4.86540141765585 -1.54199865987515E-01 2.14669844150175E-01 -1.10736983937182E-01 4.28720745537583E-01 1.31693604522057E-01 8.80477369835443E-02 -2.09328190972531E-01 - 3.79721058523631 4.16735813603138E-01 -4.76296794084941E-01 1.90773798678188E-01 6.67108344442453E-01 -1.03521733711118E-01 -9.09524518879612E-02 3.79260976690032E-01 - 1.20332327784441 -3.29330544182295E-01 2.94222081218640E-01 -7.49746657458220E-02 6.00202712783914E-01 -5.76396251549190E-01 -3.70577664545769E-01 3.76054159043875E-01 - 0.47340483448075 -6.33654428434451E-01 1.39481260701925E-01 4.27668039117205E-01 5.36500865118236E-02 -5.38235611727097E-01 -4.22586146079642E-01 4.88456471621248E-01 - 0.16863643088169 9.00771846533892E-02 2.90570330987092E-01 -7.70708949602452E-01 8.68464429538736E-02 -3.33485795155784E-01 2.41179671565112E-01 5.80510792430486E-01 - 0.04807706860503 5.33350936803232E-01 7.32533582536236E-01 4.10888355813381E-01 2.23840624398821E-02 -4.88668657758554E-01 7.80961431322155E-01 3.08777565074188E-01 - -Ca DZVP-MOLOPT-PBE-GTH-q10 DZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 4.86540141765585 -1.54199865987515E-01 2.14669844150175E-01 -1.10736983937182E-01 1.31693604522057E-01 8.80477369835443E-02 -2.09328190972531E-01 - 3.79721058523631 4.16735813603138E-01 -4.76296794084941E-01 1.90773798678188E-01 -1.03521733711118E-01 -9.09524518879612E-02 3.79260976690032E-01 - 1.20332327784441 -3.29330544182295E-01 2.94222081218640E-01 -7.49746657458220E-02 -5.76396251549190E-01 -3.70577664545769E-01 3.76054159043875E-01 - 0.47340483448075 -6.33654428434451E-01 1.39481260701925E-01 4.27668039117205E-01 -5.38235611727097E-01 -4.22586146079642E-01 4.88456471621248E-01 - 0.16863643088169 9.00771846533892E-02 2.90570330987092E-01 -7.70708949602452E-01 -3.33485795155784E-01 2.41179671565112E-01 5.80510792430486E-01 - 0.04807706860503 5.33350936803232E-01 7.32533582536236E-01 4.10888355813381E-01 -4.88668657758554E-01 7.80961431322155E-01 3.08777565074188E-01 - -############################################################################################################################# -# Scandium -############################################################################################################################# - -Sc TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 4 3 3 2 - 7.68617053468943 8.06930183293552E-03 -2.62951516575970E-04 -5.72827528962816E-03 7.73771492523287E-02 -1.27751553534965E-01 3.62892038278951E-02 1.31492444515884E-02 7.89318488556833E-02 -2.65687554159233E-02 4.60141729168331E-02 3.90229330021353E-03 1.15083326387595E-03 - 3.41166750466188 4.32428743503191E-01 7.45801572865523E-02 -2.37178571728918E-01 5.10321771137725E-01 8.49556349410204E-02 -3.17062163358727E-02 -2.32050318218028E-02 2.76937681684459E-01 -8.88026931882877E-02 1.93775190547760E-01 -1.63868040320223E-02 -7.71390547312593E-03 - 1.38844133752688 -4.75038713109880E-01 3.11859431297560E-02 3.42441231893845E-01 -4.01826700435277E-01 6.56837025444604E-01 -2.42507939356112E-01 2.78844199440825E-01 4.76654608336185E-01 -1.48062549247170E-01 4.06089828758515E-01 -8.22888525622259E-02 -1.80829585816978E-01 - 0.53810669356660 -2.87392584435197E-01 3.54410272839069E-01 5.97818351346859E-01 6.44535555919368E-01 6.24779690005724E-01 -2.94570324713192E-01 -1.47807646300879E-01 6.70737613813119E-01 -2.95227273814604E-01 7.08273493354344E-02 -6.12669841727760E-01 -6.27422879933814E-01 - 0.18489466702874 -4.54734749778551E-01 -7.85950296349761E-01 -1.62690555086824E-01 3.84072919418368E-01 3.00145103158436E-01 5.25971961035273E-01 -7.65097947935381E-01 4.88836649065298E-01 5.54382645431792E-01 -6.50088827875924E-01 -7.71028622173001E-01 3.90074888557601E-01 - 0.05098319348379 -5.45802435834236E-01 5.00140638341437E-01 -6.65276270997491E-01 9.58210791992007E-02 2.54146529924411E-01 7.58583897063157E-01 5.60635858705783E-01 3.20226794355580E-02 7.58278579196742E-01 6.06459334873215E-01 -1.51971439197939E-01 6.49170195858332E-01 - -Sc TZVP-MOLOPT-PBE-GTH-q11 TZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 4 3 3 1 - 7.68617053468943 8.06930183293552E-03 -2.62951516575970E-04 -5.72827528962816E-03 7.73771492523287E-02 -1.27751553534965E-01 3.62892038278951E-02 1.31492444515884E-02 7.89318488556833E-02 -2.65687554159233E-02 4.60141729168331E-02 3.90229330021353E-03 - 3.41166750466188 4.32428743503191E-01 7.45801572865523E-02 -2.37178571728918E-01 5.10321771137725E-01 8.49556349410204E-02 -3.17062163358727E-02 -2.32050318218028E-02 2.76937681684459E-01 -8.88026931882877E-02 1.93775190547760E-01 -1.63868040320223E-02 - 1.38844133752688 -4.75038713109880E-01 3.11859431297560E-02 3.42441231893845E-01 -4.01826700435277E-01 6.56837025444604E-01 -2.42507939356112E-01 2.78844199440825E-01 4.76654608336185E-01 -1.48062549247170E-01 4.06089828758515E-01 -8.22888525622259E-02 - 0.53810669356660 -2.87392584435197E-01 3.54410272839069E-01 5.97818351346859E-01 6.44535555919368E-01 6.24779690005724E-01 -2.94570324713192E-01 -1.47807646300879E-01 6.70737613813119E-01 -2.95227273814604E-01 7.08273493354344E-02 -6.12669841727760E-01 - 0.18489466702874 -4.54734749778551E-01 -7.85950296349761E-01 -1.62690555086824E-01 3.84072919418368E-01 3.00145103158436E-01 5.25971961035273E-01 -7.65097947935381E-01 4.88836649065298E-01 5.54382645431792E-01 -6.50088827875924E-01 -7.71028622173001E-01 - 0.05098319348379 -5.45802435834236E-01 5.00140638341437E-01 -6.65276270997491E-01 9.58210791992007E-02 2.54146529924411E-01 7.58583897063157E-01 5.60635858705783E-01 3.20226794355580E-02 7.58278579196742E-01 6.06459334873215E-01 -1.51971439197939E-01 - -Sc DZVP-MOLOPT-PBE-GTH-q11 DZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 3 2 2 1 - 7.68617053468943 8.06930183293552E-03 -2.62951516575970E-04 -5.72827528962816E-03 -1.27751553534965E-01 3.62892038278951E-02 7.89318488556833E-02 -2.65687554159233E-02 3.90229330021353E-03 - 3.41166750466188 4.32428743503191E-01 7.45801572865523E-02 -2.37178571728918E-01 8.49556349410204E-02 -3.17062163358727E-02 2.76937681684459E-01 -8.88026931882877E-02 -1.63868040320223E-02 - 1.38844133752688 -4.75038713109880E-01 3.11859431297560E-02 3.42441231893845E-01 6.56837025444604E-01 -2.42507939356112E-01 4.76654608336185E-01 -1.48062549247170E-01 -8.22888525622259E-02 - 0.53810669356660 -2.87392584435197E-01 3.54410272839069E-01 5.97818351346859E-01 6.24779690005724E-01 -2.94570324713192E-01 6.70737613813119E-01 -2.95227273814604E-01 -6.12669841727760E-01 - 0.18489466702874 -4.54734749778551E-01 -7.85950296349761E-01 -1.62690555086824E-01 3.00145103158436E-01 5.25971961035273E-01 4.88836649065298E-01 5.54382645431792E-01 -7.71028622173001E-01 - 0.05098319348379 -5.45802435834236E-01 5.00140638341437E-01 -6.65276270997491E-01 2.54146529924411E-01 7.58583897063157E-01 3.20226794355580E-02 7.58278579196742E-01 -1.51971439197939E-01 - -############################################################################################################################# -# Titanium -############################################################################################################################# - -Ti TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 4 3 3 2 - 7.52813617037931 9.78819669604660E-03 -2.58235426060033E-02 4.91109877271473E-03 -2.34642738248068E-02 -1.59869630500330E-01 2.05005669785179E-02 2.94208497398415E-02 9.77852246558982E-02 -4.24013091105036E-02 5.42049793261881E-02 7.51331994327965E-03 -2.62411570945348E-02 - 3.76530310152889 2.10462951428122E-01 -4.19532548633838E-01 1.33329593574960E-01 3.56223241437244E-01 1.31963265680309E-01 -1.93758918787209E-02 -4.04355831746911E-02 2.89874736263919E-01 -9.05355847692048E-02 2.57439910813902E-01 -2.19137724060792E-02 4.38537584189300E-02 - 1.52742931271587 -3.63862195449964E-01 5.07147283458021E-01 -6.39855815561098E-02 -4.99641056187414E-01 6.84103244429066E-01 -2.36867231057107E-01 2.48548462422656E-01 5.06114769508992E-01 -1.58761779956478E-01 4.35251833524544E-01 -5.68848790002637E-02 -3.17702912211249E-01 - 0.59638700563166 -6.26664000822425E-01 2.84789581768631E-01 2.57719237615822E-01 6.76811813701465E-01 6.22693892697166E-01 -2.03857195451640E-01 -1.62835584284828E-01 6.29254667788640E-01 -3.44772603582083E-01 -4.13927169200844E-02 -5.90135815434826E-01 -4.99311774035302E-01 - 0.20858183742565 2.98902556143816E-01 4.08576349055112E-01 -7.60306954885257E-01 3.97301104885658E-01 2.76740483697249E-01 7.02699314671056E-01 -6.22101415333552E-01 5.00551654018187E-01 5.66029395508119E-01 -6.20529774000021E-01 -8.04026315593657E-01 3.52587227235275E-01 - 0.05860047697624 5.84091886613622E-01 5.63992446114365E-01 5.77597675596721E-01 8.36112790029618E-02 1.57153330849092E-01 6.38556288389851E-01 7.22632299701482E-01 6.11974830008900E-02 7.24943245600102E-01 5.95459315583657E-01 -3.88439225291700E-02 7.23065079103967E-01 - -Ti TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 4 3 3 1 - 7.52813617037931 9.78819669604660E-03 -2.58235426060033E-02 4.91109877271473E-03 -2.34642738248068E-02 -1.59869630500330E-01 2.05005669785179E-02 2.94208497398415E-02 9.77852246558982E-02 -4.24013091105036E-02 5.42049793261881E-02 7.51331994327965E-03 - 3.76530310152889 2.10462951428122E-01 -4.19532548633838E-01 1.33329593574960E-01 3.56223241437244E-01 1.31963265680309E-01 -1.93758918787209E-02 -4.04355831746911E-02 2.89874736263919E-01 -9.05355847692048E-02 2.57439910813902E-01 -2.19137724060792E-02 - 1.52742931271587 -3.63862195449964E-01 5.07147283458021E-01 -6.39855815561098E-02 -4.99641056187414E-01 6.84103244429066E-01 -2.36867231057107E-01 2.48548462422656E-01 5.06114769508992E-01 -1.58761779956478E-01 4.35251833524544E-01 -5.68848790002637E-02 - 0.59638700563166 -6.26664000822425E-01 2.84789581768631E-01 2.57719237615822E-01 6.76811813701465E-01 6.22693892697166E-01 -2.03857195451640E-01 -1.62835584284828E-01 6.29254667788640E-01 -3.44772603582083E-01 -4.13927169200844E-02 -5.90135815434826E-01 - 0.20858183742565 2.98902556143816E-01 4.08576349055112E-01 -7.60306954885257E-01 3.97301104885658E-01 2.76740483697249E-01 7.02699314671056E-01 -6.22101415333552E-01 5.00551654018187E-01 5.66029395508119E-01 -6.20529774000021E-01 -8.04026315593657E-01 - 0.05860047697624 5.84091886613622E-01 5.63992446114365E-01 5.77597675596721E-01 8.36112790029618E-02 1.57153330849092E-01 6.38556288389851E-01 7.22632299701482E-01 6.11974830008900E-02 7.24943245600102E-01 5.95459315583657E-01 -3.88439225291700E-02 - -Ti DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 3 2 2 1 - 7.52813617037931 9.78819669604660E-03 -2.58235426060033E-02 4.91109877271473E-03 -1.59869630500330E-01 2.05005669785179E-02 9.77852246558982E-02 -4.24013091105036E-02 7.51331994327965E-03 - 3.76530310152889 2.10462951428122E-01 -4.19532548633838E-01 1.33329593574960E-01 1.31963265680309E-01 -1.93758918787209E-02 2.89874736263919E-01 -9.05355847692048E-02 -2.19137724060792E-02 - 1.52742931271587 -3.63862195449964E-01 5.07147283458021E-01 -6.39855815561098E-02 6.84103244429066E-01 -2.36867231057107E-01 5.06114769508992E-01 -1.58761779956478E-01 -5.68848790002637E-02 - 0.59638700563166 -6.26664000822425E-01 2.84789581768631E-01 2.57719237615822E-01 6.22693892697166E-01 -2.03857195451640E-01 6.29254667788640E-01 -3.44772603582083E-01 -5.90135815434826E-01 - 0.20858183742565 2.98902556143816E-01 4.08576349055112E-01 -7.60306954885257E-01 2.76740483697249E-01 7.02699314671056E-01 5.00551654018187E-01 5.66029395508119E-01 -8.04026315593657E-01 - 0.05860047697624 5.84091886613622E-01 5.63992446114365E-01 5.77597675596721E-01 1.57153330849092E-01 6.38556288389851E-01 6.11974830008900E-02 7.24943245600102E-01 -3.88439225291700E-02 - -############################################################################################################################# -# Vanadium -############################################################################################################################# - -V TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 7.33442219698472 8.27825761961714E-02 7.55011658547867E-02 2.24511235524045E-02 1.22895771891037E-01 -1.83579503640807E-01 3.57180401864135E-02 4.48474756328750E-02 1.40590997734590E-01 -1.07169041006575E-02 8.92275620154863E-02 6.55903605941630E-03 -2.28245876482730E-02 - 3.71180865126492 3.47305780415066E-01 2.27060968905872E-01 -4.69617631181605E-02 1.08151153599133E-01 2.27317946465339E-01 -5.54382379165022E-02 -5.07409971207343E-02 3.54293109697276E-01 -1.45996628563614E-02 2.38719792100295E-01 -2.44760939719959E-02 3.65524134680134E-02 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-1.07565328827752E-01 7.20190476386105E-01 5.26214908075383E-01 -2.83206675230326E-02 3.37586537329254E-01 - -V TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 7.33442219698472 8.27825761961714E-02 7.55011658547867E-02 2.24511235524045E-02 1.22895771891037E-01 -1.83579503640807E-01 3.57180401864135E-02 4.48474756328750E-02 1.40590997734590E-01 -1.07169041006575E-02 8.92275620154863E-02 6.55903605941630E-03 - 3.71180865126492 3.47305780415066E-01 2.27060968905872E-01 -4.69617631181605E-02 1.08151153599133E-01 2.27317946465339E-01 -5.54382379165022E-02 -5.07409971207343E-02 3.54293109697276E-01 -1.45996628563614E-02 2.38719792100295E-01 -2.44760939719959E-02 - 1.52733194631141 -5.48399617008117E-01 -3.65860899789597E-01 3.63857440971976E-01 -5.11789811341402E-01 6.92745649304493E-01 -3.32978321369422E-01 3.08502840955541E-01 5.71040303624255E-01 -3.02941302182320E-02 5.08321915100566E-01 -9.15243347888105E-02 - 0.59629749846074 -1.01757099618302E-01 -4.72373457722919E-01 3.94696315466647E-01 7.74796088175320E-01 5.39593940777681E-01 -1.80643198550142E-01 -3.16142108387358E-01 6.66097442307729E-01 -1.24844025389668E-01 -2.62758620793206E-01 -6.80441969106978E-01 - 0.21465533405075 -5.39057602096820E-01 -1.11723359065070E-01 -7.79365563349408E-01 2.43487845403239E-01 2.96134776157562E-01 6.48082113478254E-01 -6.04927743685262E-01 2.70864233148312E-01 6.81537901024263E-01 -5.75079047942911E-01 -7.26070149834146E-01 - 0.06343681403080 -5.20428664019244E-01 7.57145890722093E-01 3.18908199530063E-01 2.27323199701933E-01 2.36370801609666E-01 6.57368899391423E-01 6.59057390890328E-01 -1.07565328827752E-01 7.20190476386105E-01 5.26214908075383E-01 -2.83206675230326E-02 - -V DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 7.33442219698472 8.27825761961714E-02 7.55011658547867E-02 2.24511235524045E-02 -1.83579503640807E-01 3.57180401864135E-02 1.40590997734590E-01 -1.07169041006575E-02 6.55903605941630E-03 - 3.71180865126492 3.47305780415066E-01 2.27060968905872E-01 -4.69617631181605E-02 2.27317946465339E-01 -5.54382379165022E-02 3.54293109697276E-01 -1.45996628563614E-02 -2.44760939719959E-02 - 1.52733194631141 -5.48399617008117E-01 -3.65860899789597E-01 3.63857440971976E-01 6.92745649304493E-01 -3.32978321369422E-01 5.71040303624255E-01 -3.02941302182320E-02 -9.15243347888105E-02 - 0.59629749846074 -1.01757099618302E-01 -4.72373457722919E-01 3.94696315466647E-01 5.39593940777681E-01 -1.80643198550142E-01 6.66097442307729E-01 -1.24844025389668E-01 -6.80441969106978E-01 - 0.21465533405075 -5.39057602096820E-01 -1.11723359065070E-01 -7.79365563349408E-01 2.96134776157562E-01 6.48082113478254E-01 2.70864233148312E-01 6.81537901024263E-01 -7.26070149834146E-01 - 0.06343681403080 -5.20428664019244E-01 7.57145890722093E-01 3.18908199530063E-01 2.36370801609666E-01 6.57368899391423E-01 -1.07565328827752E-01 7.20190476386105E-01 -2.83206675230326E-02 - -############################################################################################################################# -# Chromium -############################################################################################################################# - -Cr TZV2P-MOLOPT-PBE-GTH-q14 TZV2P-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 7.46726976166129 1.74385621278236E-01 8.98601109106275E-03 7.33283604485838E-02 2.90853309502590E-01 -1.64528320098202E-01 8.85087651283627E-03 4.81830432560690E-02 1.69008506207144E-01 -1.28814249536940E-01 -2.73036623868494E-01 -4.76513361398392E-03 -1.95479744384924E-01 - 3.75924966060050 2.66343553496568E-01 3.04644796657989E-02 6.80283594423496E-02 2.17784357344323E-01 3.14805183008844E-01 -5.30234331633628E-02 -6.74443890323625E-02 2.97982268454360E-01 -3.51784198741155E-01 1.16442251155714E-01 -3.60722675902612E-03 -1.55374389329647E-01 - 1.54642426505553 -7.76393281647945E-01 -2.76226692261856E-01 -1.97170665325791E-01 -3.04054167169141E-01 7.22708750399787E-01 -3.52597917671329E-01 2.11203790883426E-01 5.03745902358703E-01 -3.94123782636582E-01 -6.03420585573331E-01 -9.15880438055464E-02 -7.59883744985600E-01 - 0.58192451977411 -3.69109222846033E-01 -3.41201957849837E-01 2.44488210224253E-01 7.97944395400037E-01 5.06329088842760E-01 -2.96424031423113E-02 -2.73967883502249E-01 5.29628859997339E-01 -2.71147828794016E-01 6.70444091756007E-01 -6.36294174408982E-01 2.60161541718414E-01 - 0.20433745468809 -1.83456281305974E-01 5.76602256477256E-01 -7.04635148032079E-01 3.69299944248473E-01 2.90228759556838E-01 8.72512515282407E-01 -2.69664734135819E-01 5.85956783227622E-01 7.89637722019519E-01 -2.99239315834274E-02 -7.63703292055293E-01 -8.24863482646753E-02 - 0.07171445045966 -3.54917473891524E-01 6.88332073457435E-01 6.28357896281762E-01 -4.92715181655231E-02 1.04490725185397E-01 3.32608064523221E-01 8.94843638531258E-01 7.09272671170712E-02 8.52779777939539E-02 -3.12065825150201E-01 -5.88465544082484E-02 -5.34541988381606E-01 - -Cr TZVP-MOLOPT-PBE-GTH-q14 TZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 7.46726976166129 1.74385621278236E-01 8.98601109106275E-03 7.33283604485838E-02 2.90853309502590E-01 -1.64528320098202E-01 8.85087651283627E-03 4.81830432560690E-02 1.69008506207144E-01 -1.28814249536940E-01 -2.73036623868494E-01 -4.76513361398392E-03 - 3.75924966060050 2.66343553496568E-01 3.04644796657989E-02 6.80283594423496E-02 2.17784357344323E-01 3.14805183008844E-01 -5.30234331633628E-02 -6.74443890323625E-02 2.97982268454360E-01 -3.51784198741155E-01 1.16442251155714E-01 -3.60722675902612E-03 - 1.54642426505553 -7.76393281647945E-01 -2.76226692261856E-01 -1.97170665325791E-01 -3.04054167169141E-01 7.22708750399787E-01 -3.52597917671329E-01 2.11203790883426E-01 5.03745902358703E-01 -3.94123782636582E-01 -6.03420585573331E-01 -9.15880438055464E-02 - 0.58192451977411 -3.69109222846033E-01 -3.41201957849837E-01 2.44488210224253E-01 7.97944395400037E-01 5.06329088842760E-01 -2.96424031423113E-02 -2.73967883502249E-01 5.29628859997339E-01 -2.71147828794016E-01 6.70444091756007E-01 -6.36294174408982E-01 - 0.20433745468809 -1.83456281305974E-01 5.76602256477256E-01 -7.04635148032079E-01 3.69299944248473E-01 2.90228759556838E-01 8.72512515282407E-01 -2.69664734135819E-01 5.85956783227622E-01 7.89637722019519E-01 -2.99239315834274E-02 -7.63703292055293E-01 - 0.07171445045966 -3.54917473891524E-01 6.88332073457435E-01 6.28357896281762E-01 -4.92715181655231E-02 1.04490725185397E-01 3.32608064523221E-01 8.94843638531258E-01 7.09272671170712E-02 8.52779777939539E-02 -3.12065825150201E-01 -5.88465544082484E-02 - -Cr DZVP-MOLOPT-PBE-GTH-q14 DZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 7.46726976166129 1.74385621278236E-01 8.98601109106275E-03 7.33283604485838E-02 -1.64528320098202E-01 8.85087651283627E-03 1.69008506207144E-01 -1.28814249536940E-01 -4.76513361398392E-03 - 3.75924966060050 2.66343553496568E-01 3.04644796657989E-02 6.80283594423496E-02 3.14805183008844E-01 -5.30234331633628E-02 2.97982268454360E-01 -3.51784198741155E-01 -3.60722675902612E-03 - 1.54642426505553 -7.76393281647945E-01 -2.76226692261856E-01 -1.97170665325791E-01 7.22708750399787E-01 -3.52597917671329E-01 5.03745902358703E-01 -3.94123782636582E-01 -9.15880438055464E-02 - 0.58192451977411 -3.69109222846033E-01 -3.41201957849837E-01 2.44488210224253E-01 5.06329088842760E-01 -2.96424031423113E-02 5.29628859997339E-01 -2.71147828794016E-01 -6.36294174408982E-01 - 0.20433745468809 -1.83456281305974E-01 5.76602256477256E-01 -7.04635148032079E-01 2.90228759556838E-01 8.72512515282407E-01 5.85956783227622E-01 7.89637722019519E-01 -7.63703292055293E-01 - 0.07171445045966 -3.54917473891524E-01 6.88332073457435E-01 6.28357896281762E-01 1.04490725185397E-01 3.32608064523221E-01 7.09272671170712E-02 8.52779777939539E-02 -5.88465544082484E-02 - -############################################################################################################################# -# Mangan -############################################################################################################################# - -Mn TZV2P-MOLOPT-PBE-GTH-q15 TZV2P-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 2 - 7.84483957911887 1.84547840357355E-01 5.34950135182282E-02 7.47665568141734E-02 2.88479269059230E-01 -1.41644193234772E-01 1.73559764938431E-02 2.25160612027339E-02 2.38423000487411E-01 -3.81899295219044E-02 2.97248692790365E-01 5.20724047127872E-02 -3.91089248101674E-01 - 3.84362830743163 2.37228597432717E-01 1.14637694722424E-01 9.37427116740569E-02 1.82219385424144E-01 2.73084494087093E-01 -7.59800304299479E-02 -2.27593089996893E-03 3.76862718630841E-01 -9.47795760440491E-02 -5.88992767568201E-02 -1.02004736424756E-01 4.49987785507834E-01 - 1.68083261404695 -6.88387993660475E-01 -4.91597327895646E-01 -4.95888273545769E-02 -3.15696721803340E-01 7.10399487584923E-01 -4.20529320874721E-01 1.54919359835941E-01 6.01640518399405E-01 -1.20438665925877E-01 5.32539739478340E-01 -4.55987553880697E-02 -7.09207894365534E-01 - 0.62762838600659 -1.99662112058069E-01 -4.36946093666132E-01 2.91505451921794E-02 8.48822779241689E-01 5.04636603835451E-01 -4.52199661388643E-02 -2.29529001547107E-01 6.07151975327814E-01 -5.39846387190611E-02 -3.71115417027917E-01 -8.03498860721244E-01 -2.30937013019215E-01 - 0.20915226996615 -3.88689442045788E-01 5.35309651223154E-01 -7.12067911586812E-01 2.23441778845601E-01 3.08571924720631E-01 7.09097021099525E-01 -5.46237062369990E-01 2.61436415545533E-01 6.98184654180600E-01 -4.55558302658638E-01 -5.77395919960821E-01 2.76835736365813E-01 - 0.05908643708107 -4.94815335265888E-01 5.14636024992932E-01 6.89400282270859E-01 1.16125137881740E-01 2.25432062925338E-01 5.58764229949121E-01 7.90208420745228E-01 -4.66382916398509E-02 6.96187285467859E-01 5.28503070786974E-01 -7.62088207077320E-02 -1.07770249007734E-01 - -Mn TZVP-MOLOPT-PBE-GTH-q15 TZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 1 - 7.84483957911887 1.84547840357355E-01 5.34950135182282E-02 7.47665568141734E-02 2.88479269059230E-01 -1.41644193234772E-01 1.73559764938431E-02 2.25160612027339E-02 2.38423000487411E-01 -3.81899295219044E-02 2.97248692790365E-01 5.20724047127872E-02 - 3.84362830743163 2.37228597432717E-01 1.14637694722424E-01 9.37427116740569E-02 1.82219385424144E-01 2.73084494087093E-01 -7.59800304299479E-02 -2.27593089996893E-03 3.76862718630841E-01 -9.47795760440491E-02 -5.88992767568201E-02 -1.02004736424756E-01 - 1.68083261404695 -6.88387993660475E-01 -4.91597327895646E-01 -4.95888273545769E-02 -3.15696721803340E-01 7.10399487584923E-01 -4.20529320874721E-01 1.54919359835941E-01 6.01640518399405E-01 -1.20438665925877E-01 5.32539739478340E-01 -4.55987553880697E-02 - 0.62762838600659 -1.99662112058069E-01 -4.36946093666132E-01 2.91505451921794E-02 8.48822779241689E-01 5.04636603835451E-01 -4.52199661388643E-02 -2.29529001547107E-01 6.07151975327814E-01 -5.39846387190611E-02 -3.71115417027917E-01 -8.03498860721244E-01 - 0.20915226996615 -3.88689442045788E-01 5.35309651223154E-01 -7.12067911586812E-01 2.23441778845601E-01 3.08571924720631E-01 7.09097021099525E-01 -5.46237062369990E-01 2.61436415545533E-01 6.98184654180600E-01 -4.55558302658638E-01 -5.77395919960821E-01 - 0.05908643708107 -4.94815335265888E-01 5.14636024992932E-01 6.89400282270859E-01 1.16125137881740E-01 2.25432062925338E-01 5.58764229949121E-01 7.90208420745228E-01 -4.66382916398509E-02 6.96187285467859E-01 5.28503070786974E-01 -7.62088207077320E-02 - -Mn DZVP-MOLOPT-PBE-GTH-q15 DZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 6 3 2 2 1 - 7.84483957911887 1.84547840357355E-01 5.34950135182282E-02 7.47665568141734E-02 -1.41644193234772E-01 1.73559764938431E-02 2.38423000487411E-01 -3.81899295219044E-02 5.20724047127872E-02 - 3.84362830743163 2.37228597432717E-01 1.14637694722424E-01 9.37427116740569E-02 2.73084494087093E-01 -7.59800304299479E-02 3.76862718630841E-01 -9.47795760440491E-02 -1.02004736424756E-01 - 1.68083261404695 -6.88387993660475E-01 -4.91597327895646E-01 -4.95888273545769E-02 7.10399487584923E-01 -4.20529320874721E-01 6.01640518399405E-01 -1.20438665925877E-01 -4.55987553880697E-02 - 0.62762838600659 -1.99662112058069E-01 -4.36946093666132E-01 2.91505451921794E-02 5.04636603835451E-01 -4.52199661388643E-02 6.07151975327814E-01 -5.39846387190611E-02 -8.03498860721244E-01 - 0.20915226996615 -3.88689442045788E-01 5.35309651223154E-01 -7.12067911586812E-01 3.08571924720631E-01 7.09097021099525E-01 2.61436415545533E-01 6.98184654180600E-01 -5.77395919960821E-01 - 0.05908643708107 -4.94815335265888E-01 5.14636024992932E-01 6.89400282270859E-01 2.25432062925338E-01 5.58764229949121E-01 -4.66382916398509E-02 6.96187285467859E-01 -7.62088207077320E-02 - -############################################################################################################################# -# Iron -############################################################################################################################# - -Fe TZV2P-MOLOPT-PBE-GTH-q16 TZV2P-MOLOPT-GGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 2 - 8.43104761335522 -1.79146379436825E-01 -4.76936872452124E-02 -4.01140952923715E-02 3.36584559647269E-01 -1.07414592649052E-01 -2.92678069498313E-02 2.58197543217107E-02 1.87833758037925E-01 -7.49839958517680E-02 5.38293460842007E-02 -3.19559322413517E-02 2.13738120076966E-02 - 4.91235622506683 -3.01481979984569E-01 -7.98704764114657E-02 -1.51913022631677E-01 2.72942509428693E-01 1.93370505146955E-01 1.47926873641713E-02 -6.39824118535861E-03 3.22029325756076E-01 -8.11304909855281E-02 1.27806520274664E-01 4.63023858707314E-02 -4.31222675323521E-02 - 2.20583190310894 6.94237497919697E-01 9.79133425900441E-02 1.95235907297239E-01 -4.08563651468864E-01 7.67363088245349E-01 1.37007305042960E-02 2.95020118924704E-02 5.40824382984301E-01 -3.60923877130243E-01 3.71115088426551E-01 -1.27278103345269E-01 1.23464653142836E-01 - 0.87239412493975 6.23725236813312E-01 -2.26214105587703E-01 -3.85779918474394E-01 6.20282335568295E-01 5.97224482831072E-01 -3.63352353140361E-02 9.25437757256790E-02 5.72085974464571E-01 -1.36820977977904E-01 1.68523249738004E-02 -4.47303360116473E-01 4.33297274672276E-01 - 0.30308466691437 7.50033748960948E-02 2.98115971717021E-01 7.97470670068009E-01 5.05083840616747E-01 5.64213945312189E-02 7.03040306017574E-01 -7.03948563985730E-01 4.64263087412804E-01 3.89397135904503E-01 -7.47525183509293E-01 -5.40829270812077E-01 5.31805832758338E-01 - 0.09488269803889 1.97689068446640E-02 9.17449204249466E-01 -3.90398025480121E-01 7.36824374055821E-02 -4.86146806028915E-02 7.09331333475360E-01 7.03074749175122E-01 1.60318442329450E-01 8.28962658537984E-01 5.32882337087615E-01 6.98611906373979E-01 7.15455196104715E-01 - -Fe TZVP-MOLOPT-PBE-GTH-q16 TZVP-MOLOPT-GGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 1 - 8.43104761335522 -1.79146379436825E-01 -4.76936872452124E-02 -4.01140952923715E-02 3.36584559647269E-01 -1.07414592649052E-01 -2.92678069498313E-02 2.58197543217107E-02 1.87833758037925E-01 -7.49839958517680E-02 5.38293460842007E-02 -3.19559322413517E-02 - 4.91235622506683 -3.01481979984569E-01 -7.98704764114657E-02 -1.51913022631677E-01 2.72942509428693E-01 1.93370505146955E-01 1.47926873641713E-02 -6.39824118535861E-03 3.22029325756076E-01 -8.11304909855281E-02 1.27806520274664E-01 4.63023858707314E-02 - 2.20583190310894 6.94237497919697E-01 9.79133425900441E-02 1.95235907297239E-01 -4.08563651468864E-01 7.67363088245349E-01 1.37007305042960E-02 2.95020118924704E-02 5.40824382984301E-01 -3.60923877130243E-01 3.71115088426551E-01 -1.27278103345269E-01 - 0.87239412493975 6.23725236813312E-01 -2.26214105587703E-01 -3.85779918474394E-01 6.20282335568295E-01 5.97224482831072E-01 -3.63352353140361E-02 9.25437757256790E-02 5.72085974464571E-01 -1.36820977977904E-01 1.68523249738004E-02 -4.47303360116473E-01 - 0.30308466691437 7.50033748960948E-02 2.98115971717021E-01 7.97470670068009E-01 5.05083840616747E-01 5.64213945312189E-02 7.03040306017574E-01 -7.03948563985730E-01 4.64263087412804E-01 3.89397135904503E-01 -7.47525183509293E-01 -5.40829270812077E-01 - 0.09488269803889 1.97689068446640E-02 9.17449204249466E-01 -3.90398025480121E-01 7.36824374055821E-02 -4.86146806028915E-02 7.09331333475360E-01 7.03074749175122E-01 1.60318442329450E-01 8.28962658537984E-01 5.32882337087615E-01 6.98611906373979E-01 - -Fe DZVP-MOLOPT-PBE-GTH-q16 DZVP-MOLOPT-GGA-GTH-q16 - 1 - 2 0 3 6 3 2 2 1 - 8.43104761335522 -1.79146379436825E-01 -4.76936872452124E-02 -4.01140952923715E-02 -1.07414592649052E-01 -2.92678069498313E-02 1.87833758037925E-01 -7.49839958517680E-02 -3.19559322413517E-02 - 4.91235622506683 -3.01481979984569E-01 -7.98704764114657E-02 -1.51913022631677E-01 1.93370505146955E-01 1.47926873641713E-02 3.22029325756076E-01 -8.11304909855281E-02 4.63023858707314E-02 - 2.20583190310894 6.94237497919697E-01 9.79133425900441E-02 1.95235907297239E-01 7.67363088245349E-01 1.37007305042960E-02 5.40824382984301E-01 -3.60923877130243E-01 -1.27278103345269E-01 - 0.87239412493975 6.23725236813312E-01 -2.26214105587703E-01 -3.85779918474394E-01 5.97224482831072E-01 -3.63352353140361E-02 5.72085974464571E-01 -1.36820977977904E-01 -4.47303360116473E-01 - 0.30308466691437 7.50033748960948E-02 2.98115971717021E-01 7.97470670068009E-01 5.64213945312189E-02 7.03040306017574E-01 4.64263087412804E-01 3.89397135904503E-01 -5.40829270812077E-01 - 0.09488269803889 1.97689068446640E-02 9.17449204249466E-01 -3.90398025480121E-01 -4.86146806028915E-02 7.09331333475360E-01 1.60318442329450E-01 8.28962658537984E-01 6.98611906373979E-01 - -############################################################################################################################# -# Cobalt -############################################################################################################################# - -Co TZV2P-MOLOPT-PBE-GTH-q17 TZV2P-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 2 - 15.00154284460954 -2.53503186716526E-01 -1.19032703639895E-01 9.13017977384246E-01 2.12784770458285E-02 1.27816301375461E-02 9.71288412335750E-03 -2.09838203199632E-02 1.86472101094259E-02 -5.95783807490221E-02 -4.65052477077746E-01 -6.47920196934969E-03 -1.49292740458480E-01 - 6.41468577143799 3.92226248359236E-01 1.71959343853661E-01 1.22869268595973E-01 8.04848071658007E-01 -5.37474875200477E-02 -5.35804372749676E-02 4.71023586250340E-02 4.16854714585579E-01 -2.51635132332927E-01 4.26846691808978E-01 2.61678503246504E-03 1.63448331623777E-01 - 2.35197007042779 -5.39425443349975E-01 -3.59007640517106E-01 -3.77128919891866E-01 2.96834414424556E-01 -8.00535998145371E-01 -2.95729424947171E-01 7.63986129042147E-02 5.83501337241014E-01 -3.88562862028824E-01 -3.22797432427850E-01 -4.02559297174249E-02 3.99943848497942E-02 - 0.84393804193608 -2.31302495003818E-01 -6.26435374724902E-01 7.90756201828736E-02 2.10679408390788E-01 -4.61652928929955E-01 -2.35459836302695E-01 -8.23429003381361E-02 5.46673933100044E-01 -5.79262747370876E-02 2.18403733210909E-01 -3.00356815098012E-01 -2.01421506599197E-01 - 0.30095668687951 -3.96125717936588E-01 3.97762924261859E-01 -4.07754876546612E-02 4.46158584638665E-01 -3.23674360971427E-01 7.52761259065065E-01 -5.70468911961040E-01 4.12356412119511E-01 7.28408820755284E-01 -4.08897373399565E-01 -9.30449583407586E-01 -1.43724668030757E-01 - 0.09303673844269 -5.29621059705446E-01 5.26059018506347E-01 3.40514241741052E-02 -1.42171876999492E-01 -1.95451872464388E-01 5.36179126955658E-01 8.11966234700028E-01 1.28531778847533E-01 4.98211015048909E-01 5.31443938924931E-01 -2.05864005744930E-01 9.42427379799126E-01 - -Co TZVP-MOLOPT-PBE-GTH-q17 TZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 1 - 15.00154284460954 -2.53503186716526E-01 -1.19032703639895E-01 9.13017977384246E-01 2.12784770458285E-02 1.27816301375461E-02 9.71288412335750E-03 -2.09838203199632E-02 1.86472101094259E-02 -5.95783807490221E-02 -4.65052477077746E-01 -6.47920196934969E-03 - 6.41468577143799 3.92226248359236E-01 1.71959343853661E-01 1.22869268595973E-01 8.04848071658007E-01 -5.37474875200477E-02 -5.35804372749676E-02 4.71023586250340E-02 4.16854714585579E-01 -2.51635132332927E-01 4.26846691808978E-01 2.61678503246504E-03 - 2.35197007042779 -5.39425443349975E-01 -3.59007640517106E-01 -3.77128919891866E-01 2.96834414424556E-01 -8.00535998145371E-01 -2.95729424947171E-01 7.63986129042147E-02 5.83501337241014E-01 -3.88562862028824E-01 -3.22797432427850E-01 -4.02559297174249E-02 - 0.84393804193608 -2.31302495003818E-01 -6.26435374724902E-01 7.90756201828736E-02 2.10679408390788E-01 -4.61652928929955E-01 -2.35459836302695E-01 -8.23429003381361E-02 5.46673933100044E-01 -5.79262747370876E-02 2.18403733210909E-01 -3.00356815098012E-01 - 0.30095668687951 -3.96125717936588E-01 3.97762924261859E-01 -4.07754876546612E-02 4.46158584638665E-01 -3.23674360971427E-01 7.52761259065065E-01 -5.70468911961040E-01 4.12356412119511E-01 7.28408820755284E-01 -4.08897373399565E-01 -9.30449583407586E-01 - 0.09303673844269 -5.29621059705446E-01 5.26059018506347E-01 3.40514241741052E-02 -1.42171876999492E-01 -1.95451872464388E-01 5.36179126955658E-01 8.11966234700028E-01 1.28531778847533E-01 4.98211015048909E-01 5.31443938924931E-01 -2.05864005744930E-01 - -Co DZVP-MOLOPT-PBE-GTH-q17 DZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 6 3 2 2 1 - 15.00154284460954 -2.53503186716526E-01 -1.19032703639895E-01 9.13017977384246E-01 1.27816301375461E-02 9.71288412335750E-03 1.86472101094259E-02 -5.95783807490221E-02 -6.47920196934969E-03 - 6.41468577143799 3.92226248359236E-01 1.71959343853661E-01 1.22869268595973E-01 -5.37474875200477E-02 -5.35804372749676E-02 4.16854714585579E-01 -2.51635132332927E-01 2.61678503246504E-03 - 2.35197007042779 -5.39425443349975E-01 -3.59007640517106E-01 -3.77128919891866E-01 -8.00535998145371E-01 -2.95729424947171E-01 5.83501337241014E-01 -3.88562862028824E-01 -4.02559297174249E-02 - 0.84393804193608 -2.31302495003818E-01 -6.26435374724902E-01 7.90756201828736E-02 -4.61652928929955E-01 -2.35459836302695E-01 5.46673933100044E-01 -5.79262747370876E-02 -3.00356815098012E-01 - 0.30095668687951 -3.96125717936588E-01 3.97762924261859E-01 -4.07754876546612E-02 -3.23674360971427E-01 7.52761259065065E-01 4.12356412119511E-01 7.28408820755284E-01 -9.30449583407586E-01 - 0.09303673844269 -5.29621059705446E-01 5.26059018506347E-01 3.40514241741052E-02 -1.95451872464388E-01 5.36179126955658E-01 1.28531778847533E-01 4.98211015048909E-01 -2.05864005744930E-01 - -############################################################################################################################# -# Nickel -############################################################################################################################# - -Ni TZV2P-MOLOPT-PBE-GTH-q18 TZV2P-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 2 - 11.73669475001206 -1.25248764981890E-01 8.30852865231855E-02 -1.68389499959926E-02 -2.05732488144391E-01 -1.20110369248195E-01 -8.02824487074884E-03 1.84693979322493E-02 8.91846936067260E-02 -6.40356187911476E-02 -1.49228433978196E-01 -5.08464031347545E-02 1.99503561865592E-02 - 6.03381109729921 -2.93699819710887E-01 8.93174728179913E-02 1.33230223166965E-02 5.53100745100488E-01 2.40355180619875E-01 -1.47711447178939E-02 -1.05405303397934E-02 4.44486248882585E-01 -1.14698371354562E-01 1.03034921356497E-01 5.74577300961359E-02 -1.74983392043087E-01 - 2.29436668814689 7.95451988398680E-01 -2.25311567200343E-01 -1.41161551725747E-01 -2.28801493621179E-01 8.40829582079070E-01 -2.17003970541662E-01 1.89230058267147E-03 6.17091792830900E-01 -3.83209176847183E-01 2.47591521094650E-01 8.36887006585648E-04 -2.03991619974310E-01 - 0.76967963004694 3.76653283815897E-01 1.91383674509695E-02 -3.60506265331783E-01 7.30340133668595E-01 4.25774624429205E-01 -2.09417609699002E-02 1.54001708861619E-02 5.64527395226885E-01 6.86968810847801E-02 -1.72038112257578E-01 3.80672513989861E-01 -7.01661212250431E-01 - 0.23328055211468 1.11775897814720E-01 -5.33878650145504E-01 7.82170086755282E-01 2.52755851555288E-01 1.84452336909370E-01 8.98705306726655E-01 -3.88761019962674E-01 3.06312143924184E-01 7.77625549694363E-01 -3.82677660011146E-01 8.57024706543877E-01 6.54036110298190E-02 - 0.05675177430974 3.33088200606544E-01 8.05581300495871E-01 4.87706419063277E-01 4.60581617677195E-02 7.41741521679034E-02 3.80153721073463E-01 9.20962486669755E-01 3.40216802087555E-02 4.75892522431813E-01 8.54267999292234E-01 3.38688118519998E-01 6.56326234173904E-01 - -Ni TZVP-MOLOPT-PBE-GTH-q18 TZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 1 - 11.73669475001206 -1.25248764981890E-01 8.30852865231855E-02 -1.68389499959926E-02 -2.05732488144391E-01 -1.20110369248195E-01 -8.02824487074884E-03 1.84693979322493E-02 8.91846936067260E-02 -6.40356187911476E-02 -1.49228433978196E-01 -5.08464031347545E-02 - 6.03381109729921 -2.93699819710887E-01 8.93174728179913E-02 1.33230223166965E-02 5.53100745100488E-01 2.40355180619875E-01 -1.47711447178939E-02 -1.05405303397934E-02 4.44486248882585E-01 -1.14698371354562E-01 1.03034921356497E-01 5.74577300961359E-02 - 2.29436668814689 7.95451988398680E-01 -2.25311567200343E-01 -1.41161551725747E-01 -2.28801493621179E-01 8.40829582079070E-01 -2.17003970541662E-01 1.89230058267147E-03 6.17091792830900E-01 -3.83209176847183E-01 2.47591521094650E-01 8.36887006585648E-04 - 0.76967963004694 3.76653283815897E-01 1.91383674509695E-02 -3.60506265331783E-01 7.30340133668595E-01 4.25774624429205E-01 -2.09417609699002E-02 1.54001708861619E-02 5.64527395226885E-01 6.86968810847801E-02 -1.72038112257578E-01 3.80672513989861E-01 - 0.23328055211468 1.11775897814720E-01 -5.33878650145504E-01 7.82170086755282E-01 2.52755851555288E-01 1.84452336909370E-01 8.98705306726655E-01 -3.88761019962674E-01 3.06312143924184E-01 7.77625549694363E-01 -3.82677660011146E-01 8.57024706543877E-01 - 0.05675177430974 3.33088200606544E-01 8.05581300495871E-01 4.87706419063277E-01 4.60581617677195E-02 7.41741521679034E-02 3.80153721073463E-01 9.20962486669755E-01 3.40216802087555E-02 4.75892522431813E-01 8.54267999292234E-01 3.38688118519998E-01 - -Ni DZVP-MOLOPT-PBE-GTH-q18 DZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 3 2 2 1 - 11.73669475001206 -1.25248764981890E-01 8.30852865231855E-02 -1.68389499959926E-02 -1.20110369248195E-01 -8.02824487074884E-03 8.91846936067260E-02 -6.40356187911476E-02 -5.08464031347545E-02 - 6.03381109729921 -2.93699819710887E-01 8.93174728179913E-02 1.33230223166965E-02 2.40355180619875E-01 -1.47711447178939E-02 4.44486248882585E-01 -1.14698371354562E-01 5.74577300961359E-02 - 2.29436668814689 7.95451988398680E-01 -2.25311567200343E-01 -1.41161551725747E-01 8.40829582079070E-01 -2.17003970541662E-01 6.17091792830900E-01 -3.83209176847183E-01 8.36887006585648E-04 - 0.76967963004694 3.76653283815897E-01 1.91383674509695E-02 -3.60506265331783E-01 4.25774624429205E-01 -2.09417609699002E-02 5.64527395226885E-01 6.86968810847801E-02 3.80672513989861E-01 - 0.23328055211468 1.11775897814720E-01 -5.33878650145504E-01 7.82170086755282E-01 1.84452336909370E-01 8.98705306726655E-01 3.06312143924184E-01 7.77625549694363E-01 8.57024706543877E-01 - 0.05675177430974 3.33088200606544E-01 8.05581300495871E-01 4.87706419063277E-01 7.41741521679034E-02 3.80153721073463E-01 3.40216802087555E-02 4.75892522431813E-01 3.38688118519998E-01 - -############################################################################################################################# -# Copper -############################################################################################################################# - -Cu TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 3 3 3 2 - 5.66855211121182 7.29964987458961E-03 -1.08690939722321E-02 1.95976796094460E-02 -1.47474373328779E-03 2.76943263257197E-03 7.80064898488092E-03 4.71438080644581E-01 -5.58831201414316E-02 7.75278900055004E-02 -4.89109551442600E-03 9.87330089300998E-03 - 2.49289586864896 -7.14714455670700E-02 7.06737440703453E-02 -1.15074570465195E-01 4.23201757882215E-04 -2.01198485248930E-02 6.88562048416890E-02 6.14295458081129E-01 -1.75624477766088E-01 1.31999302754902E-01 6.92724895391264E-03 -5.18822154228940E-02 - 0.92031936392706 5.09970022580419E-01 -3.95548229895444E-01 4.49417966797028E-01 -1.26227203740117E-01 4.38770029230753E-01 -8.20172779333925E-01 5.16829809034905E-01 -1.64662604783695E-01 1.84178019180144E-01 -2.90212821585513E-01 -2.55939757476759E-01 - 0.34839806900614 -2.79029926186879E-01 6.06739907992440E-01 -1.15044599616362E-01 3.63910335816692E-01 -6.70404020434377E-01 -1.55913089963884E-01 3.38100720367950E-01 6.87044070960434E-01 -6.36032586350961E-01 -7.88115024275014E-01 -3.78116252525148E-01 - 0.13206837570391 -7.34144369547825E-01 -2.06436023334473E-01 6.45719493412530E-01 6.44309413615408E-01 -1.33185000132628E-01 -4.24674196518240E-01 1.35672888867783E-01 -2.08484972891141E-01 -1.09590541550674E-01 -3.28293627508129E-01 -3.55465281852817E-02 - 0.05101856451598 -3.43428986259110E-01 -6.53972120843892E-01 -5.95154048320584E-01 6.60680699036604E-01 5.82999647094378E-01 3.43303830679735E-01 2.35572686221583E-02 6.50710232680561E-01 7.25325120133538E-01 -4.32206676537420E-01 8.87395142033885E-01 - -Cu TZVP-MOLOPT-PBE-GTH-q11 TZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 3 3 3 1 - 5.66855211121182 7.29964987458961E-03 -1.08690939722321E-02 1.95976796094460E-02 -1.47474373328779E-03 2.76943263257197E-03 7.80064898488092E-03 4.71438080644581E-01 -5.58831201414316E-02 7.75278900055004E-02 -4.89109551442600E-03 - 2.49289586864896 -7.14714455670700E-02 7.06737440703453E-02 -1.15074570465195E-01 4.23201757882215E-04 -2.01198485248930E-02 6.88562048416890E-02 6.14295458081129E-01 -1.75624477766088E-01 1.31999302754902E-01 6.92724895391264E-03 - 0.92031936392706 5.09970022580419E-01 -3.95548229895444E-01 4.49417966797028E-01 -1.26227203740117E-01 4.38770029230753E-01 -8.20172779333925E-01 5.16829809034905E-01 -1.64662604783695E-01 1.84178019180144E-01 -2.90212821585513E-01 - 0.34839806900614 -2.79029926186879E-01 6.06739907992440E-01 -1.15044599616362E-01 3.63910335816692E-01 -6.70404020434377E-01 -1.55913089963884E-01 3.38100720367950E-01 6.87044070960434E-01 -6.36032586350961E-01 -7.88115024275014E-01 - 0.13206837570391 -7.34144369547825E-01 -2.06436023334473E-01 6.45719493412530E-01 6.44309413615408E-01 -1.33185000132628E-01 -4.24674196518240E-01 1.35672888867783E-01 -2.08484972891141E-01 -1.09590541550674E-01 -3.28293627508129E-01 - 0.05101856451598 -3.43428986259110E-01 -6.53972120843892E-01 -5.95154048320584E-01 6.60680699036604E-01 5.82999647094378E-01 3.43303830679735E-01 2.35572686221583E-02 6.50710232680561E-01 7.25325120133538E-01 -4.32206676537420E-01 - -Cu DZVP-MOLOPT-PBE-GTH-q11 DZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 2 2 2 1 - 5.66855211121182 7.29964987458961E-03 -1.08690939722321E-02 -1.47474373328779E-03 2.76943263257197E-03 4.71438080644581E-01 -5.58831201414316E-02 -4.89109551442600E-03 - 2.49289586864896 -7.14714455670700E-02 7.06737440703453E-02 4.23201757882215E-04 -2.01198485248930E-02 6.14295458081129E-01 -1.75624477766088E-01 6.92724895391264E-03 - 0.92031936392706 5.09970022580419E-01 -3.95548229895444E-01 -1.26227203740117E-01 4.38770029230753E-01 5.16829809034905E-01 -1.64662604783695E-01 -2.90212821585513E-01 - 0.34839806900614 -2.79029926186879E-01 6.06739907992440E-01 3.63910335816692E-01 -6.70404020434377E-01 3.38100720367950E-01 6.87044070960434E-01 -7.88115024275014E-01 - 0.13206837570391 -7.34144369547825E-01 -2.06436023334473E-01 6.44309413615408E-01 -1.33185000132628E-01 1.35672888867783E-01 -2.08484972891141E-01 -3.28293627508129E-01 - 0.05101856451598 -3.43428986259110E-01 -6.53972120843892E-01 6.60680699036604E-01 5.82999647094378E-01 2.35572686221583E-02 6.50710232680561E-01 -4.32206676537420E-01 - -############################################################################################################################# -# Zink -############################################################################################################################# - -Zn TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 2 - 6.10427458848288 7.49909695305268E-03 -9.12126041559537E-03 -7.43764302387416E-02 2.45842807258181E-03 9.35763491923062E-04 3.48961359626138E-02 5.31992074290442E-01 -7.50377227211381E-02 -1.08559457188418E-02 -2.14414815960972E-03 2.26256803750229E-03 - 2.63826692509282 -3.45087021233414E-02 8.88260299214771E-02 -1.54055380301833E-03 -2.05950597817278E-02 -1.57363307189664E-02 5.02191485996028E-01 6.22085055348712E-01 -1.81401955611697E-01 6.62164284711664E-02 6.57367315187120E-03 -2.51763081939994E-03 - 1.00068434623271 2.84011527066234E-01 -4.58715131760198E-01 3.21770831405044E-01 -5.27609919563166E-02 -2.19777611860460E-01 3.63752282632720E-01 5.08895210426292E-01 -1.49994614187037E-01 6.88217017680766E-04 1.23016435885474E-01 -7.63724111595328E-02 - 0.37691081428357 -8.16675405889788E-02 4.45143863749929E-01 8.84973613106919E-01 1.85391191331405E-01 5.36092973664801E-01 6.87824011103281E-01 2.60619445318788E-01 7.62585987256796E-01 -7.23765744650608E-02 6.02174174921024E-01 -1.02151759247959E-01 - 0.13919291701003 -7.21723036541714E-01 3.51833659529384E-01 -1.99758605733548E-01 -1.84834950984729E-02 8.08951786262653E-01 -3.60233920515155E-01 5.51897887937550E-02 5.72477028397246E-01 -1.78540233017722E-01 7.47452720102899E-01 -2.30388564270979E-01 - 0.04797928382421 -6.24929305486078E-01 -6.77987598337160E-01 2.60475543795772E-01 -9.80853987073230E-01 9.82375928898793E-02 1.06770315291939E-01 -7.20232905042355E-03 1.72328031326871E-01 9.78969905596229E-01 2.52031427050197E-01 9.64697841124524E-01 - -Zn TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 1 - 6.10427458848288 7.49909695305268E-03 -9.12126041559537E-03 -7.43764302387416E-02 2.45842807258181E-03 9.35763491923062E-04 3.48961359626138E-02 5.31992074290442E-01 -7.50377227211381E-02 -1.08559457188418E-02 -2.14414815960972E-03 - 2.63826692509282 -3.45087021233414E-02 8.88260299214771E-02 -1.54055380301833E-03 -2.05950597817278E-02 -1.57363307189664E-02 5.02191485996028E-01 6.22085055348712E-01 -1.81401955611697E-01 6.62164284711664E-02 6.57367315187120E-03 - 1.00068434623271 2.84011527066234E-01 -4.58715131760198E-01 3.21770831405044E-01 -5.27609919563166E-02 -2.19777611860460E-01 3.63752282632720E-01 5.08895210426292E-01 -1.49994614187037E-01 6.88217017680766E-04 1.23016435885474E-01 - 0.37691081428357 -8.16675405889788E-02 4.45143863749929E-01 8.84973613106919E-01 1.85391191331405E-01 5.36092973664801E-01 6.87824011103281E-01 2.60619445318788E-01 7.62585987256796E-01 -7.23765744650608E-02 6.02174174921024E-01 - 0.13919291701003 -7.21723036541714E-01 3.51833659529384E-01 -1.99758605733548E-01 -1.84834950984729E-02 8.08951786262653E-01 -3.60233920515155E-01 5.51897887937550E-02 5.72477028397246E-01 -1.78540233017722E-01 7.47452720102899E-01 - 0.04797928382421 -6.24929305486078E-01 -6.77987598337160E-01 2.60475543795772E-01 -9.80853987073230E-01 9.82375928898793E-02 1.06770315291939E-01 -7.20232905042355E-03 1.72328031326871E-01 9.78969905596229E-01 2.52031427050197E-01 - -Zn DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 2 2 2 1 - 6.10427458848288 7.49909695305268E-03 -9.12126041559537E-03 2.45842807258181E-03 9.35763491923062E-04 5.31992074290442E-01 -7.50377227211381E-02 -2.14414815960972E-03 - 2.63826692509282 -3.45087021233414E-02 8.88260299214771E-02 -2.05950597817278E-02 -1.57363307189664E-02 6.22085055348712E-01 -1.81401955611697E-01 6.57367315187120E-03 - 1.00068434623271 2.84011527066234E-01 -4.58715131760198E-01 -5.27609919563166E-02 -2.19777611860460E-01 5.08895210426292E-01 -1.49994614187037E-01 1.23016435885474E-01 - 0.37691081428357 -8.16675405889788E-02 4.45143863749929E-01 1.85391191331405E-01 5.36092973664801E-01 2.60619445318788E-01 7.62585987256796E-01 6.02174174921024E-01 - 0.13919291701003 -7.21723036541714E-01 3.51833659529384E-01 -1.84834950984729E-02 8.08951786262653E-01 5.51897887937550E-02 5.72477028397246E-01 7.47452720102899E-01 - 0.04797928382421 -6.24929305486078E-01 -6.77987598337160E-01 -9.80853987073230E-01 9.82375928898793E-02 -7.20232905042355E-03 1.72328031326871E-01 2.52031427050197E-01 - -############################################################################################################################# -# Gallium -############################################################################################################################# - -Ga TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 6.93181143582740 -5.25922004285201E-03 6.86030052979046E-03 5.45799305734851E-02 -2.51331077687526E-03 5.10623534859551E-04 -4.63336793644087E-02 -4.92181309641249E-01 -1.49915748612712E-01 2.40399897901210E-02 3.13911188209039E-05 -2.95156776349542E-02 - 3.01656447397946 -1.48615548285917E-02 -4.82983759170633E-02 1.28377511672657E-01 2.02987429358091E-02 -2.13010036960508E-02 -2.97785043248825E-03 -6.10380904630582E-01 -2.58289780414473E-01 3.77259928710156E-02 5.55521291693774E-04 6.07914735504901E-02 - 1.10154483600156 4.01248950871096E-01 3.52468529188874E-01 -6.57157294197949E-01 1.33450451355874E-01 -1.72653030419605E-01 -6.01146571022102E-01 -4.80974524787380E-01 -2.30702268754674E-01 6.82505157354741E-02 1.31822285722899E-01 -1.64525199102859E-01 - 0.40429913834530 -2.68052946527183E-01 -4.34387846771425E-01 2.43586467146430E-01 -3.62845354157947E-01 5.18953771543878E-01 5.10989913650521E-01 -3.63556802820521E-01 6.94523681159656E-01 -3.27808046143358E-01 8.93294520205134E-01 -1.35090252899644E-01 - 0.15745703748705 -8.26716943904166E-01 2.37442900862471E-02 -5.51120705488657E-01 -7.36191953337155E-01 3.01123009465079E-01 -5.55534790812524E-01 -1.38575446856837E-01 5.57839790724372E-01 3.35789566698670E-02 4.07171709684337E-01 2.08843999972343E-02 - 0.05692267130844 -2.88855442630589E-01 8.27121240422123E-01 4.30831913119916E-01 -5.55101142265710E-01 -7.80864171135513E-01 2.58336073857382E-01 -4.97947071392160E-02 2.53060753645856E-01 9.40614179144279E-01 1.37326888851730E-01 9.74514825841937E-01 - -Ga TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 6.93181143582740 -5.25922004285201E-03 6.86030052979046E-03 5.45799305734851E-02 -2.51331077687526E-03 5.10623534859551E-04 -4.63336793644087E-02 -4.92181309641249E-01 -1.49915748612712E-01 2.40399897901210E-02 3.13911188209039E-05 - 3.01656447397946 -1.48615548285917E-02 -4.82983759170633E-02 1.28377511672657E-01 2.02987429358091E-02 -2.13010036960508E-02 -2.97785043248825E-03 -6.10380904630582E-01 -2.58289780414473E-01 3.77259928710156E-02 5.55521291693774E-04 - 1.10154483600156 4.01248950871096E-01 3.52468529188874E-01 -6.57157294197949E-01 1.33450451355874E-01 -1.72653030419605E-01 -6.01146571022102E-01 -4.80974524787380E-01 -2.30702268754674E-01 6.82505157354741E-02 1.31822285722899E-01 - 0.40429913834530 -2.68052946527183E-01 -4.34387846771425E-01 2.43586467146430E-01 -3.62845354157947E-01 5.18953771543878E-01 5.10989913650521E-01 -3.63556802820521E-01 6.94523681159656E-01 -3.27808046143358E-01 8.93294520205134E-01 - 0.15745703748705 -8.26716943904166E-01 2.37442900862471E-02 -5.51120705488657E-01 -7.36191953337155E-01 3.01123009465079E-01 -5.55534790812524E-01 -1.38575446856837E-01 5.57839790724372E-01 3.35789566698670E-02 4.07171709684337E-01 - 0.05692267130844 -2.88855442630589E-01 8.27121240422123E-01 4.30831913119916E-01 -5.55101142265710E-01 -7.80864171135513E-01 2.58336073857382E-01 -4.97947071392160E-02 2.53060753645856E-01 9.40614179144279E-01 1.37326888851730E-01 - -Ga DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 6.93181143582740 -5.25922004285201E-03 6.86030052979046E-03 -2.51331077687526E-03 5.10623534859551E-04 -4.92181309641249E-01 -1.49915748612712E-01 3.13911188209039E-05 - 3.01656447397946 -1.48615548285917E-02 -4.82983759170633E-02 2.02987429358091E-02 -2.13010036960508E-02 -6.10380904630582E-01 -2.58289780414473E-01 5.55521291693774E-04 - 1.10154483600156 4.01248950871096E-01 3.52468529188874E-01 1.33450451355874E-01 -1.72653030419605E-01 -4.80974524787380E-01 -2.30702268754674E-01 1.31822285722899E-01 - 0.40429913834530 -2.68052946527183E-01 -4.34387846771425E-01 -3.62845354157947E-01 5.18953771543878E-01 -3.63556802820521E-01 6.94523681159656E-01 8.93294520205134E-01 - 0.15745703748705 -8.26716943904166E-01 2.37442900862471E-02 -7.36191953337155E-01 3.01123009465079E-01 -1.38575446856837E-01 5.57839790724372E-01 4.07171709684337E-01 - 0.05692267130844 -2.88855442630589E-01 8.27121240422123E-01 -5.55101142265710E-01 -7.80864171135513E-01 -4.97947071392160E-02 2.53060753645856E-01 1.37326888851730E-01 - -############################################################################################################################# -# Germanium -############################################################################################################################# - -Ge TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 2.75634750692346 -1.35663467982335E-01 7.42577083943597E-02 -1.69022546566502E-01 2.55337916519758E-02 -3.66030626613527E-02 -9.87638651632261E-01 -9.13350282127073E-02 2.37342867284996E-02 -2.14256821840771E-01 - 1.59915059348334 4.57537963962234E-01 -2.43935712531876E-01 8.24780370035615E-01 7.66427811503873E-02 1.10474344837071E-02 1.51494766518110E-01 1.68603306822173E-01 -5.42081305680488E-02 3.54549390191582E-01 - 0.28646377847345 -7.18038148621085E-01 4.38573211544919E-01 5.38961191892647E-01 -9.64496014019312E-01 2.51993255279016E-01 -2.27592226597499E-02 9.52370529312863E-01 -2.29973919719110E-01 9.05149567293392E-01 - 0.08261929458830 -5.06631673025982E-01 -8.61762553729715E-01 2.62593524243381E-02 -2.51438558145459E-01 -9.66973406712419E-01 3.31850463847305E-02 2.37110127253874E-01 9.71395984376524E-01 9.53572495306684E-02 - -Ge TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 2.75634750692346 -1.35663467982335E-01 7.42577083943597E-02 -1.69022546566502E-01 2.55337916519758E-02 -3.66030626613527E-02 -9.87638651632261E-01 -9.13350282127073E-02 - 1.59915059348334 4.57537963962234E-01 -2.43935712531876E-01 8.24780370035615E-01 7.66427811503873E-02 1.10474344837071E-02 1.51494766518110E-01 1.68603306822173E-01 - 0.28646377847345 -7.18038148621085E-01 4.38573211544919E-01 5.38961191892647E-01 -9.64496014019312E-01 2.51993255279016E-01 -2.27592226597499E-02 9.52370529312863E-01 - 0.08261929458830 -5.06631673025982E-01 -8.61762553729715E-01 2.62593524243381E-02 -2.51438558145459E-01 -9.66973406712419E-01 3.31850463847305E-02 2.37110127253874E-01 - -Ge DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 2.75634750692346 -1.35663467982335E-01 7.42577083943597E-02 2.55337916519758E-02 -3.66030626613527E-02 -9.13350282127073E-02 - 1.59915059348334 4.57537963962234E-01 -2.43935712531876E-01 7.66427811503873E-02 1.10474344837071E-02 1.68603306822173E-01 - 0.28646377847345 -7.18038148621085E-01 4.38573211544919E-01 -9.64496014019312E-01 2.51993255279016E-01 9.52370529312863E-01 - 0.08261929458830 -5.06631673025982E-01 -8.61762553729715E-01 -2.51438558145459E-01 -9.66973406712419E-01 2.37110127253874E-01 - -############################################################################################################################# -# Arsenium -############################################################################################################################# - -As TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.10333649844658 6.02184096879163E-01 3.33145762583070E-01 -5.71195486465517E-02 4.20377397176943E-01 -3.62456670608958E-01 -8.08047994224915E-01 -1.63783129704932E-01 4.38813528132787E-01 -3.72819079686228E-01 - 0.93911793500171 -4.17357749839229E-01 -3.30700428387853E-01 -7.21347814553370E-01 -4.65711785179419E-01 3.86417328994040E-01 -2.29375625890453E-01 2.81284501066489E-01 -6.86757887801859E-01 6.00599550536142E-01 - 0.25089442861435 -3.99660531082349E-01 -2.98224175306221E-01 6.90015435249904E-01 -4.96897397540948E-01 2.91999257304023E-01 -5.39445249541657E-01 9.30667058464020E-01 1.86282846530404E-01 7.07269974532144E-01 - 0.08474149196651 5.50870476618539E-01 -8.31091733083635E-01 1.65344101309164E-02 -5.99573476235208E-01 -7.96268323819352E-01 5.86863188775272E-02 1.67071667776921E-01 5.48730345577967E-01 -7.43618470706156E-03 - -As TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.10333649844658 6.02184096879163E-01 3.33145762583070E-01 -5.71195486465517E-02 4.20377397176943E-01 -3.62456670608958E-01 -8.08047994224915E-01 -1.63783129704932E-01 - 0.93911793500171 -4.17357749839229E-01 -3.30700428387853E-01 -7.21347814553370E-01 -4.65711785179419E-01 3.86417328994040E-01 -2.29375625890453E-01 2.81284501066489E-01 - 0.25089442861435 -3.99660531082349E-01 -2.98224175306221E-01 6.90015435249904E-01 -4.96897397540948E-01 2.91999257304023E-01 -5.39445249541657E-01 9.30667058464020E-01 - 0.08474149196651 5.50870476618539E-01 -8.31091733083635E-01 1.65344101309164E-02 -5.99573476235208E-01 -7.96268323819352E-01 5.86863188775272E-02 1.67071667776921E-01 - -As DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.10333649844658 6.02184096879163E-01 3.33145762583070E-01 4.20377397176943E-01 -3.62456670608958E-01 -1.63783129704932E-01 - 0.93911793500171 -4.17357749839229E-01 -3.30700428387853E-01 -4.65711785179419E-01 3.86417328994040E-01 2.81284501066489E-01 - 0.25089442861435 -3.99660531082349E-01 -2.98224175306221E-01 -4.96897397540948E-01 2.91999257304023E-01 9.30667058464020E-01 - 0.08474149196651 5.50870476618539E-01 -8.31091733083635E-01 -5.99573476235208E-01 -7.96268323819352E-01 1.67071667776921E-01 - -############################################################################################################################# -# Selenium -############################################################################################################################# - -Se TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.24306159868882 5.34735306517114E-01 4.23766574856183E-01 -3.55088369710332E-01 1.61199885108758E-01 5.98353664982439E-01 1.87699879356297E-01 3.65360762593714E-01 4.23095256449209E-01 -4.69798856224675E-01 - 1.07956022543905 -4.99920482019908E-01 -2.54828649692779E-01 -8.16916388916878E-01 -1.95400759619666E-01 -6.39182416066670E-01 -3.83121224211306E-01 -5.17959844602224E-01 -5.59771263162416E-01 6.84757912996447E-01 - 0.27773101440429 -2.87243581782732E-01 -4.12731845028022E-01 4.27212904340740E-01 -2.90045738476666E-01 -3.37334593136064E-01 8.89147448347142E-01 -7.62600486996392E-01 4.96363433111005E-01 5.53601985733711E-01 - 0.09112697663449 -6.17761109447380E-01 7.64942268037385E-01 1.55077392227932E-01 -9.22879520724404E-01 3.45867175179986E-01 -1.65540623250696E-01 -1.29110842958465E-01 5.11145653584170E-01 -6.26137099238663E-02 - -Se TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.24306159868882 5.34735306517114E-01 4.23766574856183E-01 -3.55088369710332E-01 1.61199885108758E-01 5.98353664982439E-01 1.87699879356297E-01 3.65360762593714E-01 - 1.07956022543905 -4.99920482019908E-01 -2.54828649692779E-01 -8.16916388916878E-01 -1.95400759619666E-01 -6.39182416066670E-01 -3.83121224211306E-01 -5.17959844602224E-01 - 0.27773101440429 -2.87243581782732E-01 -4.12731845028022E-01 4.27212904340740E-01 -2.90045738476666E-01 -3.37334593136064E-01 8.89147448347142E-01 -7.62600486996392E-01 - 0.09112697663449 -6.17761109447380E-01 7.64942268037385E-01 1.55077392227932E-01 -9.22879520724404E-01 3.45867175179986E-01 -1.65540623250696E-01 -1.29110842958465E-01 - -Se DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.24306159868882 5.34735306517114E-01 4.23766574856183E-01 1.61199885108758E-01 5.98353664982439E-01 3.65360762593714E-01 - 1.07956022543905 -4.99920482019908E-01 -2.54828649692779E-01 -1.95400759619666E-01 -6.39182416066670E-01 -5.17959844602224E-01 - 0.27773101440429 -2.87243581782732E-01 -4.12731845028022E-01 -2.90045738476666E-01 -3.37334593136064E-01 -7.62600486996392E-01 - 0.09112697663449 -6.17761109447380E-01 7.64942268037385E-01 -9.22879520724404E-01 3.45867175179986E-01 -1.29110842958465E-01 - -############################################################################################################################# -# Bromium -############################################################################################################################# - -Br TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.47688721179527 3.38826129976488E-01 5.50291132906954E-01 1.51780573515204E-01 2.11284160507191E-01 5.59691525679329E-01 -7.91912416488272E-01 3.70505325140523E-01 1.82675215136788E-01 -4.60919537370879E-01 - 1.26524771794335 -3.65973605851070E-01 -2.93489392345673E-01 -7.09583461839277E-01 -2.35598124784827E-01 -5.95574573646620E-01 -5.64293632472554E-01 -5.28189000774246E-01 -1.49282757351933E-01 6.80778435358823E-01 - 0.34028843475365 -1.76023470383674E-01 -6.20810550767132E-01 6.47700112284369E-01 -2.61159204094403E-01 -4.13015778771771E-01 -2.31577003771591E-01 -7.59189427164771E-01 8.35027511826796E-02 5.62830890184458E-01 - 0.10905726945427 -8.48690704167077E-01 4.75013584732857E-01 2.32246706616903E-01 -9.11947584696304E-01 4.01813750130505E-01 2.86271250182162E-02 -8.58696522925605E-02 9.68179588029543E-01 8.55294748865983E-02 - -Br TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.47688721179527 3.38826129976488E-01 5.50291132906954E-01 1.51780573515204E-01 2.11284160507191E-01 5.59691525679329E-01 -7.91912416488272E-01 3.70505325140523E-01 - 1.26524771794335 -3.65973605851070E-01 -2.93489392345673E-01 -7.09583461839277E-01 -2.35598124784827E-01 -5.95574573646620E-01 -5.64293632472554E-01 -5.28189000774246E-01 - 0.34028843475365 -1.76023470383674E-01 -6.20810550767132E-01 6.47700112284369E-01 -2.61159204094403E-01 -4.13015778771771E-01 -2.31577003771591E-01 -7.59189427164771E-01 - 0.10905726945427 -8.48690704167077E-01 4.75013584732857E-01 2.32246706616903E-01 -9.11947584696304E-01 4.01813750130505E-01 2.86271250182162E-02 -8.58696522925605E-02 - -Br DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.47688721179527 3.38826129976488E-01 5.50291132906954E-01 2.11284160507191E-01 5.59691525679329E-01 3.70505325140523E-01 - 1.26524771794335 -3.65973605851070E-01 -2.93489392345673E-01 -2.35598124784827E-01 -5.95574573646620E-01 -5.28189000774246E-01 - 0.34028843475365 -1.76023470383674E-01 -6.20810550767132E-01 -2.61159204094403E-01 -4.13015778771771E-01 -7.59189427164771E-01 - 0.10905726945427 -8.48690704167077E-01 4.75013584732857E-01 -9.11947584696304E-01 4.01813750130505E-01 -8.58696522925605E-02 - -############################################################################################################################# -# Krypton -############################################################################################################################# - -Kr TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 3 3 - 8.16921408058 -0.0024839994 -0.0079917270 -0.0097677877 0.0027117240 -0.0042159871 -0.0117691632 - 4.15397179545 0.0705421212 0.0186183706 0.0518769407 -0.0224988385 0.0279118742 0.0442352882 - 2.11225725108 -0.4456993955 0.1548089145 -0.4149069376 -0.1142307419 0.0424284288 -0.2608884503 - 1.07406379110 0.0020011412 0.4252402105 -0.4282551298 0.1410199515 -0.0096433772 0.4807671169 - 0.546151765733 0.5735559611 -1.4192221371 3.9409173583 0.3637422060 -0.6175052444 0.2455333585 - 0.277713254728 0.4884015555 -0.5692208726 -3.7075420652 0.3845172368 -0.0964335429 1.0793880580 - 0.141214689196 0.1735800909 1.2374483018 -0.8807376309 0.2206929459 -0.0357829144 -3.4056370073 - 0.718063978046E-01 0.0108805555 0.4610180748 1.9298027454 0.0854097496 1.0538432563 2.2766329038 - 3 2 3 4 2 1 - 1.28994779293 0.0354186350 -0.0628175724 0.0228861473 - 0.513539432230 0.1550661659 -0.1244920721 0.1576511338 - 0.204444513104 0.5322067106 -1.0316941334 0.6103257823 - 0.813911382753E-01 0.4391649725 1.2751669705 0.3871656621 - -Kr TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 3 3 - 8.16921408058 -0.0024839994 -0.0079917270 -0.0097677877 0.0027117240 -0.0042159871 -0.0117691632 - 4.15397179545 0.0705421212 0.0186183706 0.0518769407 -0.0224988385 0.0279118742 0.0442352882 - 2.11225725108 -0.4456993955 0.1548089145 -0.4149069376 -0.1142307419 0.0424284288 -0.2608884503 - 1.07406379110 0.0020011412 0.4252402105 -0.4282551298 0.1410199515 -0.0096433772 0.4807671169 - 0.546151765733 0.5735559611 -1.4192221371 3.9409173583 0.3637422060 -0.6175052444 0.2455333585 - 0.277713254728 0.4884015555 -0.5692208726 -3.7075420652 0.3845172368 -0.0964335429 1.0793880580 - 0.141214689196 0.1735800909 1.2374483018 -0.8807376309 0.2206929459 -0.0357829144 -3.4056370073 - 0.718063978046E-01 0.0108805555 0.4610180748 1.9298027454 0.0854097496 1.0538432563 2.2766329038 - 2 2 2 4 1 - 1.28994779293 0.0354186350 - 0.513539432230 0.1550661659 - 0.204444513104 0.5322067106 - 0.813911382753E-01 0.4391649725 - -Kr DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 2 2 - 8.16921408058 -0.0024839994 -0.0079917270 0.0027117240 -0.0042159871 - 4.15397179545 0.0705421212 0.0186183706 -0.0224988385 0.0279118742 - 2.11225725108 -0.4456993955 0.1548089145 -0.1142307419 0.0424284288 - 1.07406379110 0.0020011412 0.4252402105 0.1410199515 -0.0096433772 - 0.546151765733 0.5735559611 -1.4192221371 0.3637422060 -0.6175052444 - 0.277713254728 0.4884015555 -0.5692208726 0.3845172368 -0.0964335429 - 0.141214689196 0.1735800909 1.2374483018 0.2206929459 -0.0357829144 - 0.718063978046E-01 0.0108805555 0.4610180748 0.0854097496 1.0538432563 - 2 2 2 4 1 - 1.28994779293 0.0354186350 - 0.513539432230 0.1550661659 - 0.204444513104 0.5322067106 - 0.813911382753E-01 0.4391649725 - -############################################################################################################################# -# Rubidium -############################################################################################################################# - -Rb TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 7 4 3 2 - 6.90121659211506 -5.03981485233026E-02 4.15077271678666E-02 1.69960621870063E-03 2.83866946804163E-01 4.95109554121172E-02 2.70293393788478E-02 1.67116945375082E-02 2.64659542895803E-02 6.03040068732992E-02 - 2.42378406773514 3.89813817689178E-01 -2.93122220665311E-01 -3.62155052667403E-02 6.00775627189954E-01 -2.29166334855272E-01 -1.24979477964187E-01 -1.88378333646081E-01 -6.26915715558388E-02 -1.12310973045821E-01 - 1.26879862246914 -5.69801044569959E-02 6.60861479257151E-02 1.95883793193103E-02 1.27599975424943E-01 2.60823123905032E-01 1.37703260573933E-01 8.23096763586365E-01 1.28520970159504E-01 7.05946338795624E-02 - 0.48795027266443 -7.52178613824074E-01 2.78062109367215E-01 2.06375206819070E-01 5.36698367725467E-02 7.57793314897694E-01 2.55821206052412E-01 -4.86452940999555E-01 2.97275297089956E-01 -6.28007841961336E-01 - 0.18574326132113 -2.93815790896136E-01 1.03535510714486E-01 -7.68306959925422E-02 7.27396013670317E-01 3.53127302203951E-01 3.23159096526584E-01 2.01860168244938E-01 6.21437818498091E-01 -2.98829185303263E-01 - 0.04696100976940 1.71749376216309E-01 6.68270650638343E-01 -7.06100736695495E-01 5.95978328459038E-03 -2.68456611398609E-01 6.39939882014650E-01 -3.43434899027526E-02 7.09981114018360E-01 4.88977708254857E-01 - 0.02982420926241 4.00824459776549E-01 6.11036244621124E-01 6.71736489789252E-01 1.00923324651415E-01 -3.25552150093500E-01 6.20715726561634E-01 -9.04575802372068E-02 1.48638341729702E-02 5.05938868868383E-01 - -Rb TZVP-MOLOPT-PBE-GTH-q9 TZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 6.90121659211506 -5.03981485233026E-02 4.15077271678666E-02 1.69960621870063E-03 2.83866946804163E-01 4.95109554121172E-02 2.70293393788478E-02 1.67116945375082E-02 2.64659542895803E-02 - 2.42378406773514 3.89813817689178E-01 -2.93122220665311E-01 -3.62155052667403E-02 6.00775627189954E-01 -2.29166334855272E-01 -1.24979477964187E-01 -1.88378333646081E-01 -6.26915715558388E-02 - 1.26879862246914 -5.69801044569959E-02 6.60861479257151E-02 1.95883793193103E-02 1.27599975424943E-01 2.60823123905032E-01 1.37703260573933E-01 8.23096763586365E-01 1.28520970159504E-01 - 0.48795027266443 -7.52178613824074E-01 2.78062109367215E-01 2.06375206819070E-01 5.36698367725467E-02 7.57793314897694E-01 2.55821206052412E-01 -4.86452940999555E-01 2.97275297089956E-01 - 0.18574326132113 -2.93815790896136E-01 1.03535510714486E-01 -7.68306959925422E-02 7.27396013670317E-01 3.53127302203951E-01 3.23159096526584E-01 2.01860168244938E-01 6.21437818498091E-01 - 0.04696100976940 1.71749376216309E-01 6.68270650638343E-01 -7.06100736695495E-01 5.95978328459038E-03 -2.68456611398609E-01 6.39939882014650E-01 -3.43434899027526E-02 7.09981114018360E-01 - 0.02982420926241 4.00824459776549E-01 6.11036244621124E-01 6.71736489789252E-01 1.00923324651415E-01 -3.25552150093500E-01 6.20715726561634E-01 -9.04575802372068E-02 1.48638341729702E-02 - -Rb DZVP-MOLOPT-PBE-GTH-q9 DZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 7 3 2 1 - 6.90121659211506 -5.03981485233026E-02 4.15077271678666E-02 1.69960621870063E-03 4.95109554121172E-02 2.70293393788478E-02 2.64659542895803E-02 - 2.42378406773514 3.89813817689178E-01 -2.93122220665311E-01 -3.62155052667403E-02 -2.29166334855272E-01 -1.24979477964187E-01 -6.26915715558388E-02 - 1.26879862246914 -5.69801044569959E-02 6.60861479257151E-02 1.95883793193103E-02 2.60823123905032E-01 1.37703260573933E-01 1.28520970159504E-01 - 0.48795027266443 -7.52178613824074E-01 2.78062109367215E-01 2.06375206819070E-01 7.57793314897694E-01 2.55821206052412E-01 2.97275297089956E-01 - 0.18574326132113 -2.93815790896136E-01 1.03535510714486E-01 -7.68306959925422E-02 3.53127302203951E-01 3.23159096526584E-01 6.21437818498091E-01 - 0.04696100976940 1.71749376216309E-01 6.68270650638343E-01 -7.06100736695495E-01 -2.68456611398609E-01 6.39939882014650E-01 7.09981114018360E-01 - 0.02982420926241 4.00824459776549E-01 6.11036244621124E-01 6.71736489789252E-01 -3.25552150093500E-01 6.20715726561634E-01 1.48638341729702E-02 - -############################################################################################################################# -# Strontium -############################################################################################################################# - -Sr TZV2P-MOLOPT-PBE-GTH-q10 TZV2P-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 10.39733503372807 2.19764872734657E-02 3.09935665292665E-02 -2.13434692858248E-03 -7.39562665437682E-02 1.33529179926938E-02 2.60240372084043E-02 -1.43707308196500E-02 3.19451986306958E-03 1.30834584475809E-03 - 2.27179791329780 -3.61262309488696E-01 -4.50401621635044E-01 1.22597963853291E-01 7.42135024706480E-01 -1.23023822437177E-01 -2.34059097264297E-01 -1.60680796139769E-02 -2.40811420813376E-02 -1.90838328467458E-02 - 0.44818072145902 3.66282940640669E-01 2.16991598286817E-01 -7.23219727656115E-01 5.07654144078192E-01 4.70867278136984E-01 6.25873804651674E-01 -5.82764844936770E-01 5.86304611296788E-01 5.42658069430848E-01 - 0.16925351901583 3.99243216624750E-01 4.65004087664916E-01 6.63224977697460E-01 4.13780587299528E-01 -5.42393021534710E-02 3.42531189291880E-01 4.52178372429731E-01 6.99911608373531E-01 -1.16258143026412E-01 - 1.13297498509842 2.44004435021527E-01 2.56056363611676E-01 -1.10345044991798E-01 -8.90846985237355E-02 2.44844479320104E-01 4.38503167297198E-01 6.54760507409992E-01 2.33883925010550E-01 1.50987694839923E-01 - 0.04583758759694 -7.18268804010438E-01 6.83592540512355E-01 -9.93730816428300E-02 8.30836193605640E-02 -8.36707908485551E-01 4.93161662904419E-01 -1.63535414702932E-01 3.33284932897755E-01 -8.17828267684353E-01 - -Sr TZVP-MOLOPT-PBE-GTH-q10 TZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 10.39733503372807 2.19764872734657E-02 3.09935665292665E-02 -2.13434692858248E-03 -7.39562665437682E-02 1.33529179926938E-02 2.60240372084043E-02 3.19451986306958E-03 - 2.27179791329780 -3.61262309488696E-01 -4.50401621635044E-01 1.22597963853291E-01 7.42135024706480E-01 -1.23023822437177E-01 -2.34059097264297E-01 -2.40811420813376E-02 - 0.44818072145902 3.66282940640669E-01 2.16991598286817E-01 -7.23219727656115E-01 5.07654144078192E-01 4.70867278136984E-01 6.25873804651674E-01 5.86304611296788E-01 - 0.16925351901583 3.99243216624750E-01 4.65004087664916E-01 6.63224977697460E-01 4.13780587299528E-01 -5.42393021534710E-02 3.42531189291880E-01 6.99911608373531E-01 - 1.13297498509842 2.44004435021527E-01 2.56056363611676E-01 -1.10345044991798E-01 -8.90846985237355E-02 2.44844479320104E-01 4.38503167297198E-01 2.33883925010550E-01 - 0.04583758759694 -7.18268804010438E-01 6.83592540512355E-01 -9.93730816428300E-02 8.30836193605640E-02 -8.36707908485551E-01 4.93161662904419E-01 3.33284932897755E-01 - -Sr DZVP-MOLOPT-PBE-GTH-q10 DZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 10.39733503372807 2.19764872734657E-02 3.09935665292665E-02 -2.13434692858248E-03 1.33529179926938E-02 2.60240372084043E-02 3.19451986306958E-03 - 2.27179791329780 -3.61262309488696E-01 -4.50401621635044E-01 1.22597963853291E-01 -1.23023822437177E-01 -2.34059097264297E-01 -2.40811420813376E-02 - 0.44818072145902 3.66282940640669E-01 2.16991598286817E-01 -7.23219727656115E-01 4.70867278136984E-01 6.25873804651674E-01 5.86304611296788E-01 - 0.16925351901583 3.99243216624750E-01 4.65004087664916E-01 6.63224977697460E-01 -5.42393021534710E-02 3.42531189291880E-01 6.99911608373531E-01 - 1.13297498509842 2.44004435021527E-01 2.56056363611676E-01 -1.10345044991798E-01 2.44844479320104E-01 4.38503167297198E-01 2.33883925010550E-01 - 0.04583758759694 -7.18268804010438E-01 6.83592540512355E-01 -9.93730816428300E-02 -8.36707908485551E-01 4.93161662904419E-01 3.33284932897755E-01 - -############################################################################################################################# -# Yttrium -############################################################################################################################# - -Y TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 7 4 3 3 2 - 7.29480259598065 5.87373571285973E-02 -3.54235520201828E-02 -6.02225283109654E-03 -4.02576922674303E-02 -3.60177839518529E-02 -1.04715705437698E-02 -1.82353358492057E-02 -2.58716846931363E-03 2.17900000994740E-02 8.56960097125589E-04 -6.21786948843327E-04 2.97058378279184E-02 - 2.66168991901549 -4.66991564845664E-01 3.30057786798905E-01 -4.69395075857159E-02 2.52198037564270E-01 2.24944356715333E-01 7.08258824965266E-02 4.98761133044275E-02 -1.10093770838837E-02 -2.48969840777429E-02 -6.21434782164063E-03 1.12923987064538E-02 -1.85542594476335E-02 - 1.15747258140054 1.04450148609538E-01 -1.77908134964073E-01 1.49324485828892E-01 5.85260137261815E-02 -4.56224966451436E-01 -1.81042273227389E-01 1.95834442831005E-01 2.97206611607027E-01 -2.19100639540875E-02 -1.02834354743117E-01 -1.79459987021329E-01 -7.77277205046960E-02 - 0.57582923658987 4.56519031090434E-01 -4.34795255710332E-01 4.81541612634086E-01 -1.21573258946706E-01 -7.14288336981807E-01 -1.88197553152224E-01 3.51316009607236E-01 5.82224397815583E-01 -3.05541382118662E-01 -3.84121874891505E-01 -3.99797616078266E-01 -4.82952832416913E-01 - 0.27262915561043 1.37226393147301E-01 -3.55249824810587E-01 -1.99903332774895E-01 8.94913384664370E-01 -3.25702015862501E-01 -2.73909343170065E-01 -8.71733654257091E-01 7.00119905364918E-01 3.33915360440737E-02 6.17939276416561E-01 -8.90240311514972E-01 2.29319967636947E-01 - 0.11612798997094 6.23726095104237E-01 2.42834316384691E-01 -6.76945860818173E-01 -1.22882895428217E-01 -2.62477718489916E-01 6.16585451089879E-01 6.79082127713464E-02 2.83303179129028E-01 6.76384744982385E-01 -5.70273630715563E-01 1.00283704595361E-01 4.74636640768613E-01 - 0.04120420556843 3.88952461437187E-01 6.95656429007237E-01 4.95341546207041E-01 3.17174942970234E-01 -2.34045618242906E-01 6.86640713983335E-01 -2.66223005986727E-01 -4.61140714759674E-02 6.68175449313857E-01 3.67117372222035E-01 -7.24116060810755E-02 6.93988960620983E-01 - -Y TZVP-MOLOPT-PBE-GTH-q11 TZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 7 4 3 3 1 - 7.29480259598065 5.87373571285973E-02 -3.54235520201828E-02 -6.02225283109654E-03 -4.02576922674303E-02 -3.60177839518529E-02 -1.04715705437698E-02 -1.82353358492057E-02 -2.58716846931363E-03 2.17900000994740E-02 8.56960097125589E-04 -6.21786948843327E-04 - 2.66168991901549 -4.66991564845664E-01 3.30057786798905E-01 -4.69395075857159E-02 2.52198037564270E-01 2.24944356715333E-01 7.08258824965266E-02 4.98761133044275E-02 -1.10093770838837E-02 -2.48969840777429E-02 -6.21434782164063E-03 1.12923987064538E-02 - 1.15747258140054 1.04450148609538E-01 -1.77908134964073E-01 1.49324485828892E-01 5.85260137261815E-02 -4.56224966451436E-01 -1.81042273227389E-01 1.95834442831005E-01 2.97206611607027E-01 -2.19100639540875E-02 -1.02834354743117E-01 -1.79459987021329E-01 - 0.57582923658987 4.56519031090434E-01 -4.34795255710332E-01 4.81541612634086E-01 -1.21573258946706E-01 -7.14288336981807E-01 -1.88197553152224E-01 3.51316009607236E-01 5.82224397815583E-01 -3.05541382118662E-01 -3.84121874891505E-01 -3.99797616078266E-01 - 0.27262915561043 1.37226393147301E-01 -3.55249824810587E-01 -1.99903332774895E-01 8.94913384664370E-01 -3.25702015862501E-01 -2.73909343170065E-01 -8.71733654257091E-01 7.00119905364918E-01 3.33915360440737E-02 6.17939276416561E-01 -8.90240311514972E-01 - 0.11612798997094 6.23726095104237E-01 2.42834316384691E-01 -6.76945860818173E-01 -1.22882895428217E-01 -2.62477718489916E-01 6.16585451089879E-01 6.79082127713464E-02 2.83303179129028E-01 6.76384744982385E-01 -5.70273630715563E-01 1.00283704595361E-01 - 0.04120420556843 3.88952461437187E-01 6.95656429007237E-01 4.95341546207041E-01 3.17174942970234E-01 -2.34045618242906E-01 6.86640713983335E-01 -2.66223005986727E-01 -4.61140714759674E-02 6.68175449313857E-01 3.67117372222035E-01 -7.24116060810755E-02 - -Y DZVP-MOLOPT-PBE-GTH-q11 DZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 7 3 2 2 1 - 7.29480259598065 5.87373571285973E-02 -3.54235520201828E-02 -6.02225283109654E-03 -3.60177839518529E-02 -1.04715705437698E-02 -2.58716846931363E-03 2.17900000994740E-02 -6.21786948843327E-04 - 2.66168991901549 -4.66991564845664E-01 3.30057786798905E-01 -4.69395075857159E-02 2.24944356715333E-01 7.08258824965266E-02 -1.10093770838837E-02 -2.48969840777429E-02 1.12923987064538E-02 - 1.15747258140054 1.04450148609538E-01 -1.77908134964073E-01 1.49324485828892E-01 -4.56224966451436E-01 -1.81042273227389E-01 2.97206611607027E-01 -2.19100639540875E-02 -1.79459987021329E-01 - 0.57582923658987 4.56519031090434E-01 -4.34795255710332E-01 4.81541612634086E-01 -7.14288336981807E-01 -1.88197553152224E-01 5.82224397815583E-01 -3.05541382118662E-01 -3.99797616078266E-01 - 0.27262915561043 1.37226393147301E-01 -3.55249824810587E-01 -1.99903332774895E-01 -3.25702015862501E-01 -2.73909343170065E-01 7.00119905364918E-01 3.33915360440737E-02 -8.90240311514972E-01 - 0.11612798997094 6.23726095104237E-01 2.42834316384691E-01 -6.76945860818173E-01 -2.62477718489916E-01 6.16585451089879E-01 2.83303179129028E-01 6.76384744982385E-01 1.00283704595361E-01 - 0.04120420556843 3.88952461437187E-01 6.95656429007237E-01 4.95341546207041E-01 -2.34045618242906E-01 6.86640713983335E-01 -4.61140714759674E-02 6.68175449313857E-01 -7.24116060810755E-02 - -############################################################################################################################# -# Zirconium -############################################################################################################################# - -Zr TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 7 4 3 3 2 - 8.13709684689048 -5.80631088311233E-02 -3.58897186473430E-02 -1.52713043142254E-02 -2.38601789058487E-02 -1.87098633639909E-02 -6.60365610451709E-03 -1.50632377698834E-02 -1.19156457972578E-03 1.84655983352005E-03 -1.91311048915535E-04 2.51423226003408E-03 -1.91078099427686E-03 - 2.75611310146837 4.88006843477377E-01 3.71869748755312E-01 -9.68587431285781E-03 2.15404255012001E-01 2.72429317578704E-01 1.24624793443987E-01 4.94894329991944E-02 -3.39912739339056E-02 1.13663331484266E-02 2.64529569585268E-02 2.25912513854951E-03 6.89251850332122E-03 - 1.43305688943010 -1.40669021574852E-01 -1.89120651287741E-01 1.68184791124698E-01 -2.95998581531142E-02 -4.31887144504812E-01 -2.17129051972702E-01 1.68832555811616E-01 2.81762454814143E-01 -7.59806771298300E-02 -2.93996051621815E-01 -1.46426640938258E-01 -1.29838270384353E-01 - 0.62128181702283 -3.77706637650703E-01 -4.99991933034994E-01 4.77018509232769E-01 -3.10705961499523E-02 -6.29719063415905E-01 -4.47210085487181E-01 2.61128722335868E-01 6.19560193611316E-01 -3.62657200236494E-01 -3.36294506731996E-01 -5.57464578903606E-01 -5.38072698307027E-01 - 0.27061282264894 -1.53948165436629E-01 -3.11051574281624E-01 -3.90498556005208E-01 8.52584690633948E-01 -2.97049415522801E-01 -7.25721223252168E-02 -9.23562204645033E-01 6.44360926289205E-01 -7.63574978766704E-02 6.35274266008680E-01 -8.15592278840727E-01 3.85861455713350E-01 - 0.11667436483540 -6.50839954342972E-01 3.25139279067910E-01 -5.46996665229393E-01 -2.51419507933589E-01 -3.54985339952330E-01 5.80336741737138E-01 2.08441820200638E-01 3.38768479389286E-01 7.53832945745769E-01 -4.44794743417904E-01 2.91697559906357E-02 5.52730632213449E-01 - 0.04342054281409 -3.85662072993210E-01 6.10080020617483E-01 5.40505055455355E-01 4.01344915957030E-01 -3.57919902597031E-01 6.28669802093449E-01 -6.49316186561898E-02 7.50544673128020E-02 5.37102886729657E-01 4.45372623783539E-01 -4.17063198082922E-02 4.89048486545622E-01 - -Zr TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 7 4 3 3 1 - 8.13709684689048 -5.80631088311233E-02 -3.58897186473430E-02 -1.52713043142254E-02 -2.38601789058487E-02 -1.87098633639909E-02 -6.60365610451709E-03 -1.50632377698834E-02 -1.19156457972578E-03 1.84655983352005E-03 -1.91311048915535E-04 2.51423226003408E-03 - 2.75611310146837 4.88006843477377E-01 3.71869748755312E-01 -9.68587431285781E-03 2.15404255012001E-01 2.72429317578704E-01 1.24624793443987E-01 4.94894329991944E-02 -3.39912739339056E-02 1.13663331484266E-02 2.64529569585268E-02 2.25912513854951E-03 - 1.43305688943010 -1.40669021574852E-01 -1.89120651287741E-01 1.68184791124698E-01 -2.95998581531142E-02 -4.31887144504812E-01 -2.17129051972702E-01 1.68832555811616E-01 2.81762454814143E-01 -7.59806771298300E-02 -2.93996051621815E-01 -1.46426640938258E-01 - 0.62128181702283 -3.77706637650703E-01 -4.99991933034994E-01 4.77018509232769E-01 -3.10705961499523E-02 -6.29719063415905E-01 -4.47210085487181E-01 2.61128722335868E-01 6.19560193611316E-01 -3.62657200236494E-01 -3.36294506731996E-01 -5.57464578903606E-01 - 0.27061282264894 -1.53948165436629E-01 -3.11051574281624E-01 -3.90498556005208E-01 8.52584690633948E-01 -2.97049415522801E-01 -7.25721223252168E-02 -9.23562204645033E-01 6.44360926289205E-01 -7.63574978766704E-02 6.35274266008680E-01 -8.15592278840727E-01 - 0.11667436483540 -6.50839954342972E-01 3.25139279067910E-01 -5.46996665229393E-01 -2.51419507933589E-01 -3.54985339952330E-01 5.80336741737138E-01 2.08441820200638E-01 3.38768479389286E-01 7.53832945745769E-01 -4.44794743417904E-01 2.91697559906357E-02 - 0.04342054281409 -3.85662072993210E-01 6.10080020617483E-01 5.40505055455355E-01 4.01344915957030E-01 -3.57919902597031E-01 6.28669802093449E-01 -6.49316186561898E-02 7.50544673128020E-02 5.37102886729657E-01 4.45372623783539E-01 -4.17063198082922E-02 - -Zr DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 7 3 2 2 1 - 8.13709684689048 -5.80631088311233E-02 -3.58897186473430E-02 -1.52713043142254E-02 -1.87098633639909E-02 -6.60365610451709E-03 -1.19156457972578E-03 1.84655983352005E-03 2.51423226003408E-03 - 2.75611310146837 4.88006843477377E-01 3.71869748755312E-01 -9.68587431285781E-03 2.72429317578704E-01 1.24624793443987E-01 -3.39912739339056E-02 1.13663331484266E-02 2.25912513854951E-03 - 1.43305688943010 -1.40669021574852E-01 -1.89120651287741E-01 1.68184791124698E-01 -4.31887144504812E-01 -2.17129051972702E-01 2.81762454814143E-01 -7.59806771298300E-02 -1.46426640938258E-01 - 0.62128181702283 -3.77706637650703E-01 -4.99991933034994E-01 4.77018509232769E-01 -6.29719063415905E-01 -4.47210085487181E-01 6.19560193611316E-01 -3.62657200236494E-01 -5.57464578903606E-01 - 0.27061282264894 -1.53948165436629E-01 -3.11051574281624E-01 -3.90498556005208E-01 -2.97049415522801E-01 -7.25721223252168E-02 6.44360926289205E-01 -7.63574978766704E-02 -8.15592278840727E-01 - 0.11667436483540 -6.50839954342972E-01 3.25139279067910E-01 -5.46996665229393E-01 -3.54985339952330E-01 5.80336741737138E-01 3.38768479389286E-01 7.53832945745769E-01 2.91697559906357E-02 - 0.04342054281409 -3.85662072993210E-01 6.10080020617483E-01 5.40505055455355E-01 -3.57919902597031E-01 6.28669802093449E-01 7.50544673128020E-02 5.37102886729657E-01 -4.17063198082922E-02 - -############################################################################################################################# -# Niobium -############################################################################################################################# - -Nb TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 1.95586685729238 3.77845355651554E-01 -1.13413146362772E-01 6.25935263783137E-02 5.46619073835558E-01 6.18943842208214E-01 4.20886353285374E-01 -9.54544899961996E-02 5.65011579075655E-01 -4.91233832502245E-02 -3.00793221874725E-01 5.10948795151041E-01 2.16524875734803E-01 - 1.83795970853228 3.45958454648002E-02 8.11126200255676E-02 6.39665274362894E-01 -1.21549516232148E-01 -5.11398552759311E-01 -8.73466185177276E-04 7.25639511044616E-02 -7.24446624809422E-01 1.85631866494071E-01 9.78103039048306E-02 -6.83139078789483E-01 -3.73579218597235E-02 - 1.69387104188591 -1.06225515483000E-01 5.86782550982060E-04 -7.39875728487346E-01 -1.65653978948572E-01 -1.95604776439668E-01 -4.90018547584309E-01 2.36025903575100E-01 4.30107517290778E-02 -9.51309944311186E-02 4.65064978748236E-01 1.17636442681606E-01 -2.86494142763705E-01 - 0.55804962466353 3.55337400457168E-02 2.14692630070721E-01 -1.50459807388932E-01 7.61232770428840E-01 -2.26907403258199E-01 -1.30911829280874E-01 -7.06837228963675E-01 -2.46475893974583E-01 3.55892553065607E-01 -3.56685384912210E-01 -4.12497603946665E-01 -3.53608060536394E-01 - 0.19139095931521 -9.18382192738985E-01 -4.37559303385196E-02 1.29663218613585E-01 2.69644632892076E-01 3.20141143455961E-01 -5.10242403403938E-01 -5.35070972150218E-01 -2.85961053722144E-01 -6.48525945255427E-01 -6.20454811048980E-01 -2.95175691423297E-01 8.54736664842233E-01 - 0.05468295347255 7.97846650649079E-03 -9.65686465652517E-01 6.60225145992330E-03 8.25136574096996E-02 4.03907774715385E-01 -5.52494814836516E-01 3.79466563341761E-01 -1.07540634143203E-01 -6.37834136952174E-01 4.14104469068341E-01 3.36308347891153E-02 1.18444262514089E-01 - -Nb TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 1.95586685729238 3.77845355651554E-01 -1.13413146362772E-01 6.25935263783137E-02 5.46619073835558E-01 6.18943842208214E-01 4.20886353285374E-01 -9.54544899961996E-02 5.65011579075655E-01 -4.91233832502245E-02 -3.00793221874725E-01 5.10948795151041E-01 - 1.83795970853228 3.45958454648002E-02 8.11126200255676E-02 6.39665274362894E-01 -1.21549516232148E-01 -5.11398552759311E-01 -8.73466185177276E-04 7.25639511044616E-02 -7.24446624809422E-01 1.85631866494071E-01 9.78103039048306E-02 -6.83139078789483E-01 - 1.69387104188591 -1.06225515483000E-01 5.86782550982060E-04 -7.39875728487346E-01 -1.65653978948572E-01 -1.95604776439668E-01 -4.90018547584309E-01 2.36025903575100E-01 4.30107517290778E-02 -9.51309944311186E-02 4.65064978748236E-01 1.17636442681606E-01 - 0.55804962466353 3.55337400457168E-02 2.14692630070721E-01 -1.50459807388932E-01 7.61232770428840E-01 -2.26907403258199E-01 -1.30911829280874E-01 -7.06837228963675E-01 -2.46475893974583E-01 3.55892553065607E-01 -3.56685384912210E-01 -4.12497603946665E-01 - 0.19139095931521 -9.18382192738985E-01 -4.37559303385196E-02 1.29663218613585E-01 2.69644632892076E-01 3.20141143455961E-01 -5.10242403403938E-01 -5.35070972150218E-01 -2.85961053722144E-01 -6.48525945255427E-01 -6.20454811048980E-01 -2.95175691423297E-01 - 0.05468295347255 7.97846650649079E-03 -9.65686465652517E-01 6.60225145992330E-03 8.25136574096996E-02 4.03907774715385E-01 -5.52494814836516E-01 3.79466563341761E-01 -1.07540634143203E-01 -6.37834136952174E-01 4.14104469068341E-01 3.36308347891153E-02 - -Nb DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 1.95586685729238 3.77845355651554E-01 -1.13413146362772E-01 6.25935263783137E-02 6.18943842208214E-01 4.20886353285374E-01 5.65011579075655E-01 -4.91233832502245E-02 5.10948795151041E-01 - 1.83795970853228 3.45958454648002E-02 8.11126200255676E-02 6.39665274362894E-01 -5.11398552759311E-01 -8.73466185177276E-04 -7.24446624809422E-01 1.85631866494071E-01 -6.83139078789483E-01 - 1.69387104188591 -1.06225515483000E-01 5.86782550982060E-04 -7.39875728487346E-01 -1.95604776439668E-01 -4.90018547584309E-01 4.30107517290778E-02 -9.51309944311186E-02 1.17636442681606E-01 - 0.55804962466353 3.55337400457168E-02 2.14692630070721E-01 -1.50459807388932E-01 -2.26907403258199E-01 -1.30911829280874E-01 -2.46475893974583E-01 3.55892553065607E-01 -4.12497603946665E-01 - 0.19139095931521 -9.18382192738985E-01 -4.37559303385196E-02 1.29663218613585E-01 3.20141143455961E-01 -5.10242403403938E-01 -2.85961053722144E-01 -6.48525945255427E-01 -2.95175691423297E-01 - 0.05468295347255 7.97846650649079E-03 -9.65686465652517E-01 6.60225145992330E-03 4.03907774715385E-01 -5.52494814836516E-01 -1.07540634143203E-01 -6.37834136952174E-01 3.36308347891153E-02 - -############################################################################################################################# -# Molybdan -############################################################################################################################# - -Mo TZV2P-MOLOPT-PBE-GTH-q14 TZV2P-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 2.54468372351744 -1.79450200836521E-01 -3.63746429788612E-01 5.85912168084516E-01 -2.67579864987749E-02 5.42574717418136E-01 3.56825721519468E-01 -2.64875462715201E-02 -7.97002614306775E-01 3.98125017561980E-02 9.29961534423137E-03 5.75463917959844E-03 3.88080047843888E-02 - 2.31624458403262 3.03753876708485E-01 2.33295852185351E-01 4.46717429362323E-01 6.71892245298559E-01 -5.10624173422084E-01 -4.06373024226742E-01 8.75616825067057E-02 3.49774394277804E-01 5.32986808659549E-01 -1.35321118574408E-01 -7.26397610650623E-03 -2.85936076201532E-02 - 1.08341339475384 7.84409967953886E-01 1.76670659955598E-01 -1.01626154979829E-01 1.78234350977210E-02 -2.30611165110333E-01 -1.82571478376935E-01 5.76690608929230E-02 4.62890718563381E-01 -1.35769358420434E-01 -5.53186202715378E-02 -2.37520578386779E-01 -2.90845284467497E-01 - 0.49304953123563 5.85373490065598E-02 3.06436923214911E-01 -3.69936652989199E-01 -2.24070925057975E-01 -2.97922438054167E-01 -2.75030019805118E-02 -2.89282950731336E-01 -1.55232248774799E-01 7.43099533486818E-01 -2.85809787354583E-01 -6.76563209484635E-01 -9.25085070201822E-02 - 0.17115655125569 4.88431935723133E-01 -3.97917325684472E-01 2.78325964497559E-01 -5.51109948099223E-01 -4.96533437243876E-01 7.27613927221704E-01 -3.87591895701720E-01 6.38511915028553E-02 3.70274167997928E-01 5.83318428278563E-01 -6.82661280431064E-01 -2.20072743846621E-03 - 0.05724923145677 1.35054925552236E-01 -7.27878610820994E-01 -4.82186814917299E-01 4.39996808712568E-01 -2.37467653933630E-01 3.79507025918167E-01 8.68558309998446E-01 -1.69199516043236E-03 8.12824191202658E-02 7.46052236077628E-01 -1.40477376804654E-01 9.51063981968920E-01 - -Mo TZVP-MOLOPT-PBE-GTH-q14 TZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 2.54468372351744 -1.79450200836521E-01 -3.63746429788612E-01 5.85912168084516E-01 -2.67579864987749E-02 5.42574717418136E-01 3.56825721519468E-01 -2.64875462715201E-02 -7.97002614306775E-01 3.98125017561980E-02 9.29961534423137E-03 5.75463917959844E-03 - 2.31624458403262 3.03753876708485E-01 2.33295852185351E-01 4.46717429362323E-01 6.71892245298559E-01 -5.10624173422084E-01 -4.06373024226742E-01 8.75616825067057E-02 3.49774394277804E-01 5.32986808659549E-01 -1.35321118574408E-01 -7.26397610650623E-03 - 1.08341339475384 7.84409967953886E-01 1.76670659955598E-01 -1.01626154979829E-01 1.78234350977210E-02 -2.30611165110333E-01 -1.82571478376935E-01 5.76690608929230E-02 4.62890718563381E-01 -1.35769358420434E-01 -5.53186202715378E-02 -2.37520578386779E-01 - 0.49304953123563 5.85373490065598E-02 3.06436923214911E-01 -3.69936652989199E-01 -2.24070925057975E-01 -2.97922438054167E-01 -2.75030019805118E-02 -2.89282950731336E-01 -1.55232248774799E-01 7.43099533486818E-01 -2.85809787354583E-01 -6.76563209484635E-01 - 0.17115655125569 4.88431935723133E-01 -3.97917325684472E-01 2.78325964497559E-01 -5.51109948099223E-01 -4.96533437243876E-01 7.27613927221704E-01 -3.87591895701720E-01 6.38511915028553E-02 3.70274167997928E-01 5.83318428278563E-01 -6.82661280431064E-01 - 0.05724923145677 1.35054925552236E-01 -7.27878610820994E-01 -4.82186814917299E-01 4.39996808712568E-01 -2.37467653933630E-01 3.79507025918167E-01 8.68558309998446E-01 -1.69199516043236E-03 8.12824191202658E-02 7.46052236077628E-01 -1.40477376804654E-01 - -Mo DZVP-MOLOPT-PBE-GTH-q14 DZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 2.54468372351744 -1.79450200836521E-01 -3.63746429788612E-01 5.85912168084516E-01 5.42574717418136E-01 3.56825721519468E-01 -7.97002614306775E-01 3.98125017561980E-02 5.75463917959844E-03 - 2.31624458403262 3.03753876708485E-01 2.33295852185351E-01 4.46717429362323E-01 -5.10624173422084E-01 -4.06373024226742E-01 3.49774394277804E-01 5.32986808659549E-01 -7.26397610650623E-03 - 1.08341339475384 7.84409967953886E-01 1.76670659955598E-01 -1.01626154979829E-01 -2.30611165110333E-01 -1.82571478376935E-01 4.62890718563381E-01 -1.35769358420434E-01 -2.37520578386779E-01 - 0.49304953123563 5.85373490065598E-02 3.06436923214911E-01 -3.69936652989199E-01 -2.97922438054167E-01 -2.75030019805118E-02 -1.55232248774799E-01 7.43099533486818E-01 -6.76563209484635E-01 - 0.17115655125569 4.88431935723133E-01 -3.97917325684472E-01 2.78325964497559E-01 -4.96533437243876E-01 7.27613927221704E-01 6.38511915028553E-02 3.70274167997928E-01 -6.82661280431064E-01 - 0.05724923145677 1.35054925552236E-01 -7.27878610820994E-01 -4.82186814917299E-01 -2.37467653933630E-01 3.79507025918167E-01 -1.69199516043236E-03 8.12824191202658E-02 -1.40477376804654E-01 - -############################################################################################################################# -# Technetium -############################################################################################################################# -Tc TZV2P-MOLOPT-PBE-GTH-q15 TZV2P-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 7 4 3 3 2 - 5.87350545407614 2.51206930270520E-02 -1.08787502055429E-01 -4.72555923366305E-02 -4.04999737625301E-03 -4.70894426042549E-02 1.01767522032039E-02 -5.51789344933980E-03 -1.42906322630694E-02 2.82597559224369E-02 8.79370760565949E-03 2.76149553809772E-03 1.99397413547263E-02 - 3.42669088672798 -8.31025196282085E-02 5.45451786779587E-01 2.85143804984293E-01 9.10349292410147E-02 3.24774305612413E-01 8.38574190803099E-02 -2.45589893756531E-02 -6.67534201812465E-02 -7.03789415017893E-02 3.75059822006648E-02 3.00855327729739E-02 -2.58778667156766E-02 - 1.92680062187083 -7.97221833388405E-02 -9.55104697342384E-02 -2.00091190709840E-01 -9.98004001082325E-02 -3.91068644732232E-01 -2.60361639534861E-01 1.86841443014594E-01 4.09406393160102E-01 3.46867402714095E-02 -1.46815362781345E-01 -1.00400993403963E-01 -6.46634697699984E-03 - 0.91398497711509 -1.59066107178433E-01 -5.91868652443496E-01 -4.01664772186618E-01 -2.16063950504841E-01 -5.99261736409157E-01 -4.86591401951512E-01 4.42255895366956E-02 5.69981585570123E-01 -2.41234950793143E-01 -6.84443016778987E-01 -3.65658018637114E-01 -6.99547467968896E-01 - 0.43293075826236 2.04425693651699E-01 -1.23917913597080E-01 -2.66029754006017E-01 9.27503456262679E-01 -5.07479806434472E-01 2.92502954293487E-01 -3.37295608807451E-01 6.65484705780912E-01 -4.29446129469160E-02 6.16046421720323E-01 -8.01793720037178E-01 -8.22354052662768E-02 - 0.16934096537574 6.41161665689456E-01 -4.37029554363105E-01 5.96343152195067E-01 -5.11555690183357E-02 -3.24098708651776E-01 7.05242374579412E-01 -1.74036614477471E-01 2.35701978831612E-01 7.84951095726101E-01 8.34005323240652E-02 -4.56874267599493E-01 7.08324274061877E-01 - 0.05684290604647 -7.12690061155209E-01 -3.53364394675375E-01 5.37300530867162E-01 2.68650209359697E-01 -1.32963131370523E-01 3.24623175408873E-01 9.04678788518618E-01 -6.64969143704199E-02 5.62901640511643E-01 -3.49328120158139E-01 6.07768286800785E-02 3.22231289517125E-02 - -Tc TZVP-MOLOPT-PBE-GTH-q15 TZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 7 4 3 3 1 - 5.87350545407614 2.51206930270520E-02 -1.08787502055429E-01 -4.72555923366305E-02 -4.04999737625301E-03 -4.70894426042549E-02 1.01767522032039E-02 -5.51789344933980E-03 -1.42906322630694E-02 2.82597559224369E-02 8.79370760565949E-03 2.76149553809772E-03 - 3.42669088672798 -8.31025196282085E-02 5.45451786779587E-01 2.85143804984293E-01 9.10349292410147E-02 3.24774305612413E-01 8.38574190803099E-02 -2.45589893756531E-02 -6.67534201812465E-02 -7.03789415017893E-02 3.75059822006648E-02 3.00855327729739E-02 - 1.92680062187083 -7.97221833388405E-02 -9.55104697342384E-02 -2.00091190709840E-01 -9.98004001082325E-02 -3.91068644732232E-01 -2.60361639534861E-01 1.86841443014594E-01 4.09406393160102E-01 3.46867402714095E-02 -1.46815362781345E-01 -1.00400993403963E-01 - 0.91398497711509 -1.59066107178433E-01 -5.91868652443496E-01 -4.01664772186618E-01 -2.16063950504841E-01 -5.99261736409157E-01 -4.86591401951512E-01 4.42255895366956E-02 5.69981585570123E-01 -2.41234950793143E-01 -6.84443016778987E-01 -3.65658018637114E-01 - 0.43293075826236 2.04425693651699E-01 -1.23917913597080E-01 -2.66029754006017E-01 9.27503456262679E-01 -5.07479806434472E-01 2.92502954293487E-01 -3.37295608807451E-01 6.65484705780912E-01 -4.29446129469160E-02 6.16046421720323E-01 -8.01793720037178E-01 - 0.16934096537574 6.41161665689456E-01 -4.37029554363105E-01 5.96343152195067E-01 -5.11555690183357E-02 -3.24098708651776E-01 7.05242374579412E-01 -1.74036614477471E-01 2.35701978831612E-01 7.84951095726101E-01 8.34005323240652E-02 -4.56874267599493E-01 - 0.05684290604647 -7.12690061155209E-01 -3.53364394675375E-01 5.37300530867162E-01 2.68650209359697E-01 -1.32963131370523E-01 3.24623175408873E-01 9.04678788518618E-01 -6.64969143704199E-02 5.62901640511643E-01 -3.49328120158139E-01 6.07768286800785E-02 - -Tc DZVP-MOLOPT-PBE-GTH-q15 DZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 7 3 2 2 1 - 5.87350545407614 2.51206930270520E-02 -1.08787502055429E-01 -4.72555923366305E-02 -4.70894426042549E-02 1.01767522032039E-02 -1.42906322630694E-02 2.82597559224369E-02 2.76149553809772E-03 - 3.42669088672798 -8.31025196282085E-02 5.45451786779587E-01 2.85143804984293E-01 3.24774305612413E-01 8.38574190803099E-02 -6.67534201812465E-02 -7.03789415017893E-02 3.00855327729739E-02 - 1.92680062187083 -7.97221833388405E-02 -9.55104697342384E-02 -2.00091190709840E-01 -3.91068644732232E-01 -2.60361639534861E-01 4.09406393160102E-01 3.46867402714095E-02 -1.00400993403963E-01 - 0.91398497711509 -1.59066107178433E-01 -5.91868652443496E-01 -4.01664772186618E-01 -5.99261736409157E-01 -4.86591401951512E-01 5.69981585570123E-01 -2.41234950793143E-01 -3.65658018637114E-01 - 0.43293075826236 2.04425693651699E-01 -1.23917913597080E-01 -2.66029754006017E-01 -5.07479806434472E-01 2.92502954293487E-01 6.65484705780912E-01 -4.29446129469160E-02 -8.01793720037178E-01 - 0.16934096537574 6.41161665689456E-01 -4.37029554363105E-01 5.96343152195067E-01 -3.24098708651776E-01 7.05242374579412E-01 2.35701978831612E-01 7.84951095726101E-01 -4.56874267599493E-01 - 0.05684290604647 -7.12690061155209E-01 -3.53364394675375E-01 5.37300530867162E-01 -1.32963131370523E-01 3.24623175408873E-01 -6.64969143704199E-02 5.62901640511643E-01 6.07768286800785E-02 - -############################################################################################################################# -# Ruthenium -############################################################################################################################# -Ru TZV2P-MOLOPT-PBE-GTH-q16 TZV2P-MOLOPT-GGA-GTH-q16 - 1 - 1 0 3 7 4 3 3 2 - 5.15235978945526 -6.93360100678832E-02 2.90385386650588E-01 4.60533043252045E-01 -1.05185697852364E-01 2.92730915401315E-01 -2.04603956237405E-01 -1.55438397879293E-01 1.43787167259658E-02 1.25246122131538E-01 -2.86302251129492E-01 -3.27688157556643E-01 2.42451786531778E-01 - 4.63107376677930 6.15252279242452E-02 -4.15167502153565E-01 -6.16567663301849E-01 3.20292756797469E-01 -4.63052373409783E-01 2.44167975488439E-01 1.53069439752635E-01 -1.43921141012654E-02 -1.96703513629371E-01 2.95596035246970E-01 3.35577390997013E-01 -2.41486655216516E-01 - 1.86535666728866 1.35181373832021E-01 1.01149887323317E-01 -1.74667102920003E-02 3.90862132307606E-01 4.06556219051575E-01 2.43780803737014E-02 1.08335854980823E-01 -9.20865352942517E-02 4.96955322709226E-01 7.54272868163858E-02 2.74737432291332E-02 -9.23081118281818E-02 - 0.95606408042026 2.73446618911559E-01 3.87397689239895E-01 1.77380397592307E-01 5.46624415435330E-01 6.62199456167111E-01 1.08808848984151E-01 3.73317878897634E-01 -2.28726111471083E-01 4.26377808999529E-01 2.01496931799056E-01 3.16195466996892E-01 -2.59703950479372E-01 - 0.45977264521340 -2.13034091383925E-01 1.53459066785656E-01 1.20266831616674E-02 6.01177969263412E-01 2.43785589600889E-01 -3.19809238524822E-01 -4.45737758549388E-01 -1.08809669490574E-01 6.49995696708018E-01 2.11055077862325E-01 6.46606339144413E-01 -2.91369993066783E-01 - 0.17576542363900 -6.57404178599256E-01 -4.92632477423762E-01 4.09872278642781E-01 2.51990807758805E-01 -1.52823773790555E-01 -7.47711424310162E-01 -1.42758938663136E-01 6.74763517972098E-01 3.07172009737304E-01 -5.48930951068271E-01 5.03160919007408E-01 8.43759516636910E-01 - 0.06474893418603 6.48688159811725E-01 -5.62821072855336E-01 4.55900005831742E-01 9.93113435902865E-02 -1.15362524754382E-01 -4.74062486733720E-01 7.63048812943590E-01 6.86764301740488E-01 3.07547323261104E-03 6.62189006924273E-01 8.94608176479967E-02 1.00537567013145E-01 - -Ru TZVP-MOLOPT-PBE-GTH-q16 TZVP-MOLOPT-GGA-GTH-q16 - 1 - 1 0 3 7 4 3 3 1 - 5.15235978945526 -6.93360100678832E-02 2.90385386650588E-01 4.60533043252045E-01 -1.05185697852364E-01 2.92730915401315E-01 -2.04603956237405E-01 -1.55438397879293E-01 1.43787167259658E-02 1.25246122131538E-01 -2.86302251129492E-01 -3.27688157556643E-01 - 4.63107376677930 6.15252279242452E-02 -4.15167502153565E-01 -6.16567663301849E-01 3.20292756797469E-01 -4.63052373409783E-01 2.44167975488439E-01 1.53069439752635E-01 -1.43921141012654E-02 -1.96703513629371E-01 2.95596035246970E-01 3.35577390997013E-01 - 1.86535666728866 1.35181373832021E-01 1.01149887323317E-01 -1.74667102920003E-02 3.90862132307606E-01 4.06556219051575E-01 2.43780803737014E-02 1.08335854980823E-01 -9.20865352942517E-02 4.96955322709226E-01 7.54272868163858E-02 2.74737432291332E-02 - 0.95606408042026 2.73446618911559E-01 3.87397689239895E-01 1.77380397592307E-01 5.46624415435330E-01 6.62199456167111E-01 1.08808848984151E-01 3.73317878897634E-01 -2.28726111471083E-01 4.26377808999529E-01 2.01496931799056E-01 3.16195466996892E-01 - 0.45977264521340 -2.13034091383925E-01 1.53459066785656E-01 1.20266831616674E-02 6.01177969263412E-01 2.43785589600889E-01 -3.19809238524822E-01 -4.45737758549388E-01 -1.08809669490574E-01 6.49995696708018E-01 2.11055077862325E-01 6.46606339144413E-01 - 0.17576542363900 -6.57404178599256E-01 -4.92632477423762E-01 4.09872278642781E-01 2.51990807758805E-01 -1.52823773790555E-01 -7.47711424310162E-01 -1.42758938663136E-01 6.74763517972098E-01 3.07172009737304E-01 -5.48930951068271E-01 5.03160919007408E-01 - 0.06474893418603 6.48688159811725E-01 -5.62821072855336E-01 4.55900005831742E-01 9.93113435902865E-02 -1.15362524754382E-01 -4.74062486733720E-01 7.63048812943590E-01 6.86764301740488E-01 3.07547323261104E-03 6.62189006924273E-01 8.94608176479967E-02 - -Ru DZVP-MOLOPT-PBE-GTH-q16 DZVP-MOLOPT-GGA-GTH-q16 - 1 - 1 0 3 7 3 2 2 1 - 5.15235978945526 -6.93360100678832E-02 2.90385386650588E-01 4.60533043252045E-01 2.92730915401315E-01 -2.04603956237405E-01 1.43787167259658E-02 1.25246122131538E-01 -3.27688157556643E-01 - 4.63107376677930 6.15252279242452E-02 -4.15167502153565E-01 -6.16567663301849E-01 -4.63052373409783E-01 2.44167975488439E-01 -1.43921141012654E-02 -1.96703513629371E-01 3.35577390997013E-01 - 1.86535666728866 1.35181373832021E-01 1.01149887323317E-01 -1.74667102920003E-02 4.06556219051575E-01 2.43780803737014E-02 -9.20865352942517E-02 4.96955322709226E-01 2.74737432291332E-02 - 0.95606408042026 2.73446618911559E-01 3.87397689239895E-01 1.77380397592307E-01 6.62199456167111E-01 1.08808848984151E-01 -2.28726111471083E-01 4.26377808999529E-01 3.16195466996892E-01 - 0.45977264521340 -2.13034091383925E-01 1.53459066785656E-01 1.20266831616674E-02 2.43785589600889E-01 -3.19809238524822E-01 -1.08809669490574E-01 6.49995696708018E-01 6.46606339144413E-01 - 0.17576542363900 -6.57404178599256E-01 -4.92632477423762E-01 4.09872278642781E-01 -1.52823773790555E-01 -7.47711424310162E-01 6.74763517972098E-01 3.07172009737304E-01 5.03160919007408E-01 - 0.06474893418603 6.48688159811725E-01 -5.62821072855336E-01 4.55900005831742E-01 -1.15362524754382E-01 -4.74062486733720E-01 6.86764301740488E-01 3.07547323261104E-03 8.94608176479967E-02 - -############################################################################################################################# -# Rhodium -############################################################################################################################# -Rh TZV2P-MOLOPT-PBE-GTH-q17 TZV2P-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 7 4 3 3 2 - 5.28070532374826 4.93533809512122E-01 1.41949289482475E-01 1.62981082782817E-01 -1.74359088819023E-01 4.13825131923048E-02 2.89771662150961E-01 2.49449882396428E-02 4.43913539868479E-01 3.11139653686009E-01 -1.27947463627901E-02 1.18972816906151E-01 -3.46113290482653E-02 - 4.70293595884245 -6.83454202542054E-01 -1.83950740679096E-01 -2.69064677305412E-01 2.00724023158397E-01 -1.28057349715386E-01 -4.51706914297375E-01 -2.44237033630912E-02 4.91398676471177E-01 4.18593907730370E-02 -3.14804254080243E-02 -1.50461252790669E-01 3.05962161855462E-02 - 1.90040397975915 9.62980645147305E-02 -3.91071841739967E-02 1.11162266179659E-01 1.54945493952107E-01 3.29838122688240E-01 3.84144830813455E-01 -5.30427067944708E-02 -7.33445997762463E-01 2.63597600353079E-01 -1.63089949217364E-01 1.41585660605683E-01 3.71104334167858E-02 - 0.90304115901373 1.94735061671408E-01 -1.26940401428052E-01 4.80729374851306E-01 4.72295006003307E-01 5.12803210358435E-01 4.54681510094697E-01 -1.47474612220010E-01 1.36171532775674E-01 6.00975796869644E-01 -4.34641272886502E-01 2.01962110446411E-01 1.86199100733571E-01 - 0.40173006670801 1.88487814446137E-01 6.89880814685182E-03 -2.32057223566444E-01 8.15401224448612E-01 -2.40525286570634E-01 3.92599132293269E-01 4.84746532491512E-01 -6.20232115552075E-02 6.27145613253072E-01 1.61074001802782E-01 8.25734234617023E-01 -9.17088536284328E-02 - 0.14066875506898 1.89503925047832E-01 6.53611913558979E-01 -5.74842192863158E-01 5.93517297296932E-02 -6.82736732783849E-01 4.16241849937920E-01 6.74099893535149E-02 -2.87716383174746E-02 2.77816290023637E-01 7.20461789779862E-01 4.67707184730195E-01 7.26511683660747E-04 - 0.05677572712355 -4.13134695492152E-01 7.07893466384753E-01 5.22770966207248E-01 1.17627850560059E-01 -2.93507450128767E-01 1.74067126162156E-01 -8.57143881069592E-01 -1.75415497738003E-02 1.70526463689844E-02 4.88184273671281E-01 4.22451184653994E-02 9.76425929818130E-01 - -Rh TZVP-MOLOPT-PBE-GTH-q17 TZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 7 4 3 3 1 - 5.28070532374826 4.93533809512122E-01 1.41949289482475E-01 1.62981082782817E-01 -1.74359088819023E-01 4.13825131923048E-02 2.89771662150961E-01 2.49449882396428E-02 4.43913539868479E-01 3.11139653686009E-01 -1.27947463627901E-02 1.18972816906151E-01 - 4.70293595884245 -6.83454202542054E-01 -1.83950740679096E-01 -2.69064677305412E-01 2.00724023158397E-01 -1.28057349715386E-01 -4.51706914297375E-01 -2.44237033630912E-02 4.91398676471177E-01 4.18593907730370E-02 -3.14804254080243E-02 -1.50461252790669E-01 - 1.90040397975915 9.62980645147305E-02 -3.91071841739967E-02 1.11162266179659E-01 1.54945493952107E-01 3.29838122688240E-01 3.84144830813455E-01 -5.30427067944708E-02 -7.33445997762463E-01 2.63597600353079E-01 -1.63089949217364E-01 1.41585660605683E-01 - 0.90304115901373 1.94735061671408E-01 -1.26940401428052E-01 4.80729374851306E-01 4.72295006003307E-01 5.12803210358435E-01 4.54681510094697E-01 -1.47474612220010E-01 1.36171532775674E-01 6.00975796869644E-01 -4.34641272886502E-01 2.01962110446411E-01 - 0.40173006670801 1.88487814446137E-01 6.89880814685182E-03 -2.32057223566444E-01 8.15401224448612E-01 -2.40525286570634E-01 3.92599132293269E-01 4.84746532491512E-01 -6.20232115552075E-02 6.27145613253072E-01 1.61074001802782E-01 8.25734234617023E-01 - 0.14066875506898 1.89503925047832E-01 6.53611913558979E-01 -5.74842192863158E-01 5.93517297296932E-02 -6.82736732783849E-01 4.16241849937920E-01 6.74099893535149E-02 -2.87716383174746E-02 2.77816290023637E-01 7.20461789779862E-01 4.67707184730195E-01 - 0.05677572712355 -4.13134695492152E-01 7.07893466384753E-01 5.22770966207248E-01 1.17627850560059E-01 -2.93507450128767E-01 1.74067126162156E-01 -8.57143881069592E-01 -1.75415497738003E-02 1.70526463689844E-02 4.88184273671281E-01 4.22451184653994E-02 - -Rh DZVP-MOLOPT-PBE-GTH-q17 DZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 7 3 2 2 1 - 5.28070532374826 4.93533809512122E-01 1.41949289482475E-01 1.62981082782817E-01 4.13825131923048E-02 2.89771662150961E-01 4.43913539868479E-01 3.11139653686009E-01 1.18972816906151E-01 - 4.70293595884245 -6.83454202542054E-01 -1.83950740679096E-01 -2.69064677305412E-01 -1.28057349715386E-01 -4.51706914297375E-01 4.91398676471177E-01 4.18593907730370E-02 -1.50461252790669E-01 - 1.90040397975915 9.62980645147305E-02 -3.91071841739967E-02 1.11162266179659E-01 3.29838122688240E-01 3.84144830813455E-01 -7.33445997762463E-01 2.63597600353079E-01 1.41585660605683E-01 - 0.90304115901373 1.94735061671408E-01 -1.26940401428052E-01 4.80729374851306E-01 5.12803210358435E-01 4.54681510094697E-01 1.36171532775674E-01 6.00975796869644E-01 2.01962110446411E-01 - 0.40173006670801 1.88487814446137E-01 6.89880814685182E-03 -2.32057223566444E-01 -2.40525286570634E-01 3.92599132293269E-01 -6.20232115552075E-02 6.27145613253072E-01 8.25734234617023E-01 - 0.14066875506898 1.89503925047832E-01 6.53611913558979E-01 -5.74842192863158E-01 -6.82736732783849E-01 4.16241849937920E-01 -2.87716383174746E-02 2.77816290023637E-01 4.67707184730195E-01 - 0.05677572712355 -4.13134695492152E-01 7.07893466384753E-01 5.22770966207248E-01 -2.93507450128767E-01 1.74067126162156E-01 -1.75415497738003E-02 1.70526463689844E-02 4.22451184653994E-02 - -############################################################################################################################# -# Palladium -############################################################################################################################# -Pd TZV2P-MOLOPT-PBE-GTH-q18 TZV2P-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 7 4 3 3 2 - 9.07049668271405 -3.53465517626153E-02 -4.54664056941539E-03 -2.64085148658273E-02 -5.47972863040250E-02 8.48810032353665E-03 -1.90952818563021E-04 -4.14694504762728E-03 4.47938885137421E-03 2.75241424159802E-02 -2.27442095138007E-02 -2.42667889046723E-02 1.03301735978865E-01 - 3.97456024294335 4.82393393183106E-01 3.81960337237421E-02 3.29410069312275E-01 8.05591983924704E-01 -2.50197408365401E-01 1.00332441913065E-01 8.94224581219496E-03 -1.22579623671742E-01 -3.08437170845442E-02 -2.95865124460644E-02 1.36558639638811E-02 -1.92505753923869E-01 - 2.16490568205610 -3.32060676076366E-01 5.28329481853018E-03 -1.05854629428070E-01 1.84706140095296E-01 5.48132803457131E-01 -2.68267480367062E-01 3.49166646115214E-02 5.64094599707928E-01 -3.45863897862021E-02 1.09833974247067E-01 5.83798574783392E-02 -1.95282568263502E-01 - 0.95714000082571 -7.21792207276163E-01 6.45129220467592E-02 -1.75685904890108E-01 5.19470607685739E-01 6.21302823903001E-01 -3.64714769403561E-01 1.00725890001892E-01 5.91146542359647E-01 -4.53619169544595E-01 3.77269850176121E-01 3.00472229169210E-01 -7.50005885085163E-01 - 0.40735299341193 -8.75647881178566E-02 -1.06296942688973E-01 -6.29472319273698E-02 1.22832508973997E-01 2.96151155404668E-01 1.57217229536775E-01 -4.49430084606185E-01 5.20703367789135E-01 4.20941855492420E-01 -6.91456312092986E-01 7.60383099154154E-01 2.89102703034770E-01 - 0.15737277630660 3.29132032869001E-01 -3.27792295111249E-01 -8.64893668608828E-01 1.70153752558835E-01 3.59561552294843E-01 7.76119245223448E-01 -2.81301544786610E-01 2.14675072827518E-01 2.70188338242563E-01 3.11663629795976E-01 5.58011046913193E-01 1.51660519045548E-01 - 0.06436019354458 1.37125727827740E-01 9.35726312547015E-01 -3.10994284228662E-01 3.55213189213388E-03 1.84044622437929E-01 3.97329486099087E-01 8.41082636043501E-01 8.93503509517040E-03 7.35615887223912E-01 5.18618595687830E-01 1.26388631285085E-01 -4.95020091492065E-01 - -Pd TZVP-MOLOPT-PBE-GTH-q18 TZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 7 4 3 3 1 - 9.07049668271405 -3.53465517626153E-02 -4.54664056941539E-03 -2.64085148658273E-02 -5.47972863040250E-02 8.48810032353665E-03 -1.90952818563021E-04 -4.14694504762728E-03 4.47938885137421E-03 2.75241424159802E-02 -2.27442095138007E-02 -2.42667889046723E-02 - 3.97456024294335 4.82393393183106E-01 3.81960337237421E-02 3.29410069312275E-01 8.05591983924704E-01 -2.50197408365401E-01 1.00332441913065E-01 8.94224581219496E-03 -1.22579623671742E-01 -3.08437170845442E-02 -2.95865124460644E-02 1.36558639638811E-02 - 2.16490568205610 -3.32060676076366E-01 5.28329481853018E-03 -1.05854629428070E-01 1.84706140095296E-01 5.48132803457131E-01 -2.68267480367062E-01 3.49166646115214E-02 5.64094599707928E-01 -3.45863897862021E-02 1.09833974247067E-01 5.83798574783392E-02 - 0.95714000082571 -7.21792207276163E-01 6.45129220467592E-02 -1.75685904890108E-01 5.19470607685739E-01 6.21302823903001E-01 -3.64714769403561E-01 1.00725890001892E-01 5.91146542359647E-01 -4.53619169544595E-01 3.77269850176121E-01 3.00472229169210E-01 - 0.40735299341193 -8.75647881178566E-02 -1.06296942688973E-01 -6.29472319273698E-02 1.22832508973997E-01 2.96151155404668E-01 1.57217229536775E-01 -4.49430084606185E-01 5.20703367789135E-01 4.20941855492420E-01 -6.91456312092986E-01 7.60383099154154E-01 - 0.15737277630660 3.29132032869001E-01 -3.27792295111249E-01 -8.64893668608828E-01 1.70153752558835E-01 3.59561552294843E-01 7.76119245223448E-01 -2.81301544786610E-01 2.14675072827518E-01 2.70188338242563E-01 3.11663629795976E-01 5.58011046913193E-01 - 0.06436019354458 1.37125727827740E-01 9.35726312547015E-01 -3.10994284228662E-01 3.55213189213388E-03 1.84044622437929E-01 3.97329486099087E-01 8.41082636043501E-01 8.93503509517040E-03 7.35615887223912E-01 5.18618595687830E-01 1.26388631285085E-01 - -Pd DZVP-MOLOPT-PBE-GTH-q18 DZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 7 3 2 2 1 - 9.07049668271405 -3.53465517626153E-02 -4.54664056941539E-03 -2.64085148658273E-02 8.48810032353665E-03 -1.90952818563021E-04 4.47938885137421E-03 2.75241424159802E-02 -2.42667889046723E-02 - 3.97456024294335 4.82393393183106E-01 3.81960337237421E-02 3.29410069312275E-01 -2.50197408365401E-01 1.00332441913065E-01 -1.22579623671742E-01 -3.08437170845442E-02 1.36558639638811E-02 - 2.16490568205610 -3.32060676076366E-01 5.28329481853018E-03 -1.05854629428070E-01 5.48132803457131E-01 -2.68267480367062E-01 5.64094599707928E-01 -3.45863897862021E-02 5.83798574783392E-02 - 0.95714000082571 -7.21792207276163E-01 6.45129220467592E-02 -1.75685904890108E-01 6.21302823903001E-01 -3.64714769403561E-01 5.91146542359647E-01 -4.53619169544595E-01 3.00472229169210E-01 - 0.40735299341193 -8.75647881178566E-02 -1.06296942688973E-01 -6.29472319273698E-02 2.96151155404668E-01 1.57217229536775E-01 5.20703367789135E-01 4.20941855492420E-01 7.60383099154154E-01 - 0.15737277630660 3.29132032869001E-01 -3.27792295111249E-01 -8.64893668608828E-01 3.59561552294843E-01 7.76119245223448E-01 2.14675072827518E-01 2.70188338242563E-01 5.58011046913193E-01 - 0.06436019354458 1.37125727827740E-01 9.35726312547015E-01 -3.10994284228662E-01 1.84044622437929E-01 3.97329486099087E-01 8.93503509517040E-03 7.35615887223912E-01 1.26388631285085E-01 - -############################################################################################################################# -# Silver -############################################################################################################################# - -Ag TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 2 - 2.49528137825139 7.43829680597870E-02 -5.03799701111963E-02 4.14833754981787E-01 -3.20090657303833E-02 -7.42293839607055E-02 -9.39489060597954E-01 -4.03506355709008E-01 4.70739787241210E-02 1.80862321981864E-02 -1.03088464443636E-02 -6.37003822145645E-02 - 1.14792834913842 -2.02979901205792E-01 1.43630028949176E-01 2.38013756379147E-01 5.45777762299766E-02 2.46610290741428E-01 -1.54205881907835E-01 -6.76447605213160E-01 -2.24013654161760E-01 4.50267443070874E-01 -6.91040908089038E-02 3.08492451492017E-01 - 0.46137447937199 -3.70367808150646E-01 5.88912822705150E-02 8.01999629807212E-01 4.76571057807250E-01 3.02330644306741E-01 2.27110759919116E-01 -5.50328606307433E-01 4.19980371592844E-01 -6.66114559404303E-01 -7.70987410161102E-01 -4.72650113129455E-01 - 0.17259730799281 7.76846732626140E-01 -4.50530057203387E-01 3.41661563847066E-01 1.57633223467418E-03 -8.99775431851336E-01 1.41361485484988E-01 -2.76707865274245E-01 -3.93547443115794E-01 1.70670542041163E-01 -3.67828851362128E-01 -1.87777157138215E-01 - 0.05124725807286 4.61089117701644E-01 8.77716786796573E-01 1.06425453161694E-01 8.76854736025314E-01 -1.80758725396745E-01 -1.48386266723843E-01 -1.31316670268760E-02 7.85072493958319E-01 5.69293489989371E-01 -5.15168614918606E-01 8.01321582446128E-01 - -Ag TZVP-MOLOPT-PBE-GTH-q11 TZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 1 - 2.49528137825139 7.43829680597870E-02 -5.03799701111963E-02 4.14833754981787E-01 -3.20090657303833E-02 -7.42293839607055E-02 -9.39489060597954E-01 -4.03506355709008E-01 4.70739787241210E-02 1.80862321981864E-02 -1.03088464443636E-02 - 1.14792834913842 -2.02979901205792E-01 1.43630028949176E-01 2.38013756379147E-01 5.45777762299766E-02 2.46610290741428E-01 -1.54205881907835E-01 -6.76447605213160E-01 -2.24013654161760E-01 4.50267443070874E-01 -6.91040908089038E-02 - 0.46137447937199 -3.70367808150646E-01 5.88912822705150E-02 8.01999629807212E-01 4.76571057807250E-01 3.02330644306741E-01 2.27110759919116E-01 -5.50328606307433E-01 4.19980371592844E-01 -6.66114559404303E-01 -7.70987410161102E-01 - 0.17259730799281 7.76846732626140E-01 -4.50530057203387E-01 3.41661563847066E-01 1.57633223467418E-03 -8.99775431851336E-01 1.41361485484988E-01 -2.76707865274245E-01 -3.93547443115794E-01 1.70670542041163E-01 -3.67828851362128E-01 - 0.05124725807286 4.61089117701644E-01 8.77716786796573E-01 1.06425453161694E-01 8.76854736025314E-01 -1.80758725396745E-01 -1.48386266723843E-01 -1.31316670268760E-02 7.85072493958319E-01 5.69293489989371E-01 -5.15168614918606E-01 - -Ag DZVP-MOLOPT-PBE-GTH-q11 DZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 5 2 2 2 1 - 2.49528137825139 7.43829680597870E-02 -5.03799701111963E-02 -3.20090657303833E-02 -7.42293839607055E-02 -4.03506355709008E-01 4.70739787241210E-02 -1.03088464443636E-02 - 1.14792834913842 -2.02979901205792E-01 1.43630028949176E-01 5.45777762299766E-02 2.46610290741428E-01 -6.76447605213160E-01 -2.24013654161760E-01 -6.91040908089038E-02 - 0.46137447937199 -3.70367808150646E-01 5.88912822705150E-02 4.76571057807250E-01 3.02330644306741E-01 -5.50328606307433E-01 4.19980371592844E-01 -7.70987410161102E-01 - 0.17259730799281 7.76846732626140E-01 -4.50530057203387E-01 1.57633223467418E-03 -8.99775431851336E-01 -2.76707865274245E-01 -3.93547443115794E-01 -3.67828851362128E-01 - 0.05124725807286 4.61089117701644E-01 8.77716786796573E-01 8.76854736025314E-01 -1.80758725396745E-01 -1.31316670268760E-02 7.85072493958319E-01 -5.15168614918606E-01 - -############################################################################################################################# -# Cadmium -############################################################################################################################# - -Cd TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 3 3 3 2 - 2.55560482126396 5.35259389665903E-02 -6.24871417078461E-02 -2.44750943197587E-01 -3.10557138654090E-03 -4.51471851801847E-02 4.95288016553059E-01 -4.69210159640236E-01 -4.36476920520022E-03 -9.81792212416582E-03 -1.00570111811859E-02 -5.85676782706487E-03 - 1.22087664423366 -1.26721502482261E-01 1.82542672615949E-01 8.48445115124696E-01 -6.88864879568560E-02 1.36946957261954E-01 -7.39688605954602E-01 -6.77964045069899E-01 -3.94486584513382E-01 4.53127728114464E-01 -2.13371045397577E-02 9.41190181185531E-03 - 0.53090757650415 -4.39408103279298E-01 1.15435392177201E-01 2.93085480222168E-01 1.51052337883151E-01 2.57183362415415E-01 4.40096936086960E-01 -5.18485633560705E-01 3.34851989789827E-01 -3.89763542891627E-01 -6.51173567268788E-01 -8.34469930331242E-02 - 0.22057315545332 6.79819747303587E-01 -5.57478178079980E-01 3.66522303290693E-01 -6.58564684562710E-02 -9.50939922771122E-01 5.87014042005680E-04 -2.26632505426917E-01 4.09418640976577E-01 -4.55475917117980E-01 -7.55724344978213E-01 -1.47108154196995E-02 - 0.07088369574410 5.70825949493329E-01 7.99165990888584E-01 4.06076789376405E-04 9.83916217970735E-01 -9.36869464960379E-02 -1.17749263867164E-01 -4.11521055543761E-03 7.51406550931943E-01 6.59700644214548E-01 -6.55536741430433E-02 9.96341962198883E-01 - -Cd TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 3 3 3 1 - 2.55560482126396 5.35259389665903E-02 -6.24871417078461E-02 -2.44750943197587E-01 -3.10557138654090E-03 -4.51471851801847E-02 4.95288016553059E-01 -4.69210159640236E-01 -4.36476920520022E-03 -9.81792212416582E-03 -1.00570111811859E-02 - 1.22087664423366 -1.26721502482261E-01 1.82542672615949E-01 8.48445115124696E-01 -6.88864879568560E-02 1.36946957261954E-01 -7.39688605954602E-01 -6.77964045069899E-01 -3.94486584513382E-01 4.53127728114464E-01 -2.13371045397577E-02 - 0.53090757650415 -4.39408103279298E-01 1.15435392177201E-01 2.93085480222168E-01 1.51052337883151E-01 2.57183362415415E-01 4.40096936086960E-01 -5.18485633560705E-01 3.34851989789827E-01 -3.89763542891627E-01 -6.51173567268788E-01 - 0.22057315545332 6.79819747303587E-01 -5.57478178079980E-01 3.66522303290693E-01 -6.58564684562710E-02 -9.50939922771122E-01 5.87014042005680E-04 -2.26632505426917E-01 4.09418640976577E-01 -4.55475917117980E-01 -7.55724344978213E-01 - 0.07088369574410 5.70825949493329E-01 7.99165990888584E-01 4.06076789376405E-04 9.83916217970735E-01 -9.36869464960379E-02 -1.17749263867164E-01 -4.11521055543761E-03 7.51406550931943E-01 6.59700644214548E-01 -6.55536741430433E-02 - -Cd DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 2 2 2 1 - 2.55560482126396 5.35259389665903E-02 -6.24871417078461E-02 -3.10557138654090E-03 -4.51471851801847E-02 -4.69210159640236E-01 -4.36476920520022E-03 -1.00570111811859E-02 - 1.22087664423366 -1.26721502482261E-01 1.82542672615949E-01 -6.88864879568560E-02 1.36946957261954E-01 -6.77964045069899E-01 -3.94486584513382E-01 -2.13371045397577E-02 - 0.53090757650415 -4.39408103279298E-01 1.15435392177201E-01 1.51052337883151E-01 2.57183362415415E-01 -5.18485633560705E-01 3.34851989789827E-01 -6.51173567268788E-01 - 0.22057315545332 6.79819747303587E-01 -5.57478178079980E-01 -6.58564684562710E-02 -9.50939922771122E-01 -2.26632505426917E-01 4.09418640976577E-01 -7.55724344978213E-01 - 0.07088369574410 5.70825949493329E-01 7.99165990888584E-01 9.83916217970735E-01 -9.36869464960379E-02 -4.11521055543761E-03 7.51406550931943E-01 -6.55536741430433E-02 - -############################################################################################################################# -# Indium -############################################################################################################################# - -In TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 2.94392847621039 -2.26423827344520E-02 -3.70355059586603E-02 -4.02508419001510E-03 4.53209855561666E-03 9.49900197232519E-03 1.10696945736235E-01 3.96793100935004E-01 -1.42378452388933E-01 9.54167411573709E-03 -8.11287771101741E-03 5.26363747844077E-03 - 1.55592284117988 4.57104374927485E-02 -2.51842275920907E-02 1.51345264024024E-01 1.90925832010776E-03 1.35504757154070E-02 -1.33288978350481E-01 5.85090452932996E-01 -2.58718835981511E-01 1.92284319895483E-01 5.23753719756188E-02 -3.23560302632453E-02 - 0.75074694380926 1.36771994515889E-01 6.16654354045477E-01 -4.83958590037415E-01 -1.66824555941073E-01 -3.67759999134696E-01 -5.43505881428148E-01 4.95028814516215E-01 -3.58549224891017E-01 1.32329241330674E-01 1.06105966669354E-01 -2.18094967005779E-01 - 0.32901090636928 2.94327106832685E-02 -5.99360586429217E-01 1.94483540936865E-01 2.28347564924812E-01 6.87602467968575E-01 2.91814055589882E-01 4.48623312052438E-01 4.76999346608045E-01 -6.49594029651206E-01 8.98052355786841E-01 -2.57032340516644E-01 - 0.12522706273502 -7.70402249618553E-01 -2.63643940959128E-01 -5.67424301063283E-01 7.30098565558540E-01 2.04716889181275E-01 -6.11413277359857E-01 1.76799636867643E-01 4.91179917579035E-01 4.19918411472343E-03 3.01491495883188E-01 -7.73259164195641E-02 - 0.04547344485117 -6.19923696311878E-01 4.34730138645225E-01 6.18925122895542E-01 6.22060171135144E-01 -5.91415740349655E-01 4.64327419539521E-01 1.50498777477713E-01 5.61648738480116E-01 7.23487824472898E-01 2.97552297317038E-01 9.37717998852138E-01 - -In TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 2.94392847621039 -2.26423827344520E-02 -3.70355059586603E-02 -4.02508419001510E-03 4.53209855561666E-03 9.49900197232519E-03 1.10696945736235E-01 3.96793100935004E-01 -1.42378452388933E-01 9.54167411573709E-03 -8.11287771101741E-03 - 1.55592284117988 4.57104374927485E-02 -2.51842275920907E-02 1.51345264024024E-01 1.90925832010776E-03 1.35504757154070E-02 -1.33288978350481E-01 5.85090452932996E-01 -2.58718835981511E-01 1.92284319895483E-01 5.23753719756188E-02 - 0.75074694380926 1.36771994515889E-01 6.16654354045477E-01 -4.83958590037415E-01 -1.66824555941073E-01 -3.67759999134696E-01 -5.43505881428148E-01 4.95028814516215E-01 -3.58549224891017E-01 1.32329241330674E-01 1.06105966669354E-01 - 0.32901090636928 2.94327106832685E-02 -5.99360586429217E-01 1.94483540936865E-01 2.28347564924812E-01 6.87602467968575E-01 2.91814055589882E-01 4.48623312052438E-01 4.76999346608045E-01 -6.49594029651206E-01 8.98052355786841E-01 - 0.12522706273502 -7.70402249618553E-01 -2.63643940959128E-01 -5.67424301063283E-01 7.30098565558540E-01 2.04716889181275E-01 -6.11413277359857E-01 1.76799636867643E-01 4.91179917579035E-01 4.19918411472343E-03 3.01491495883188E-01 - 0.04547344485117 -6.19923696311878E-01 4.34730138645225E-01 6.18925122895542E-01 6.22060171135144E-01 -5.91415740349655E-01 4.64327419539521E-01 1.50498777477713E-01 5.61648738480116E-01 7.23487824472898E-01 2.97552297317038E-01 - -In DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.94392847621039 -2.26423827344520E-02 -3.70355059586603E-02 4.53209855561666E-03 9.49900197232519E-03 3.96793100935004E-01 -1.42378452388933E-01 -8.11287771101741E-03 - 1.55592284117988 4.57104374927485E-02 -2.51842275920907E-02 1.90925832010776E-03 1.35504757154070E-02 5.85090452932996E-01 -2.58718835981511E-01 5.23753719756188E-02 - 0.75074694380926 1.36771994515889E-01 6.16654354045477E-01 -1.66824555941073E-01 -3.67759999134696E-01 4.95028814516215E-01 -3.58549224891017E-01 1.06105966669354E-01 - 0.32901090636928 2.94327106832685E-02 -5.99360586429217E-01 2.28347564924812E-01 6.87602467968575E-01 4.48623312052438E-01 4.76999346608045E-01 8.98052355786841E-01 - 0.12522706273502 -7.70402249618553E-01 -2.63643940959128E-01 7.30098565558540E-01 2.04716889181275E-01 1.76799636867643E-01 4.91179917579035E-01 3.01491495883188E-01 - 0.04547344485117 -6.19923696311878E-01 4.34730138645225E-01 6.22060171135144E-01 -5.91415740349655E-01 1.50498777477713E-01 5.61648738480116E-01 2.97552297317038E-01 - -############################################################################################################################# -# Tin -############################################################################################################################# - -Sn TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 3 3 2 - 0.59961172890850 6.99092564646815E-01 -1.26109607584749E-01 -1.75163713316308E-01 6.61154517656062E-01 -8.12513679262652E-02 -1.41097811734026E-01 6.05647926442826E-01 1.17976690036750E-01 - 0.52402382116251 -7.01502502712157E-01 -1.07012291668306E-01 1.83687333401826E-02 -7.42951641155934E-01 -1.61646405314857E-02 1.21458596904164E-03 -7.30390557467065E-01 -3.01937797459303E-01 - 0.15461678148659 -8.24427963996816E-02 7.32283990072159E-01 -6.74373249791148E-01 -3.10291660592905E-02 7.52931786972616E-01 -6.57193890551266E-01 -2.38420688335567E-01 8.29201652866732E-01 - 0.05364363721673 1.11207059424840E-01 6.60609486906384E-01 7.17078087197514E-01 9.96732338210657E-02 6.52863418926824E-01 7.40395922818922E-01 -2.07064719670082E-01 4.55345677432517E-01 - -Sn TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 0.59961172890850 6.99092564646815E-01 -1.26109607584749E-01 -1.75163713316308E-01 6.61154517656062E-01 -8.12513679262652E-02 -1.41097811734026E-01 6.05647926442826E-01 - 0.52402382116251 -7.01502502712157E-01 -1.07012291668306E-01 1.83687333401826E-02 -7.42951641155934E-01 -1.61646405314857E-02 1.21458596904164E-03 -7.30390557467065E-01 - 0.15461678148659 -8.24427963996816E-02 7.32283990072159E-01 -6.74373249791148E-01 -3.10291660592905E-02 7.52931786972616E-01 -6.57193890551266E-01 -2.38420688335567E-01 - 0.05364363721673 1.11207059424840E-01 6.60609486906384E-01 7.17078087197514E-01 9.96732338210657E-02 6.52863418926824E-01 7.40395922818922E-01 -2.07064719670082E-01 - -Sn DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 0.59961172890850 6.99092564646815E-01 -1.26109607584749E-01 6.61154517656062E-01 -8.12513679262652E-02 6.05647926442826E-01 - 0.52402382116251 -7.01502502712157E-01 -1.07012291668306E-01 -7.42951641155934E-01 -1.61646405314857E-02 -7.30390557467065E-01 - 0.15461678148659 -8.24427963996816E-02 7.32283990072159E-01 -3.10291660592905E-02 7.52931786972616E-01 -2.38420688335567E-01 - 0.05364363721673 1.11207059424840E-01 6.60609486906384E-01 9.96732338210657E-02 6.52863418926824E-01 -2.07064719670082E-01 - -Sn TZV2P-MOLOPT-PBE-GTH-q14 TZV2P-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 3 3 3 2 - 3.05190618706472 -2.29184199159427E-02 -3.12516459365870E-02 1.90631852518561E-03 1.37591750194734E-04 1.83743565432663E-02 -8.85904227618763E-03 3.73849947010921E-01 -2.02672466708422E-01 -1.22456506341620E-02 -4.71217635037864E-02 -7.26738827855778E-02 - 1.61418904327456 6.21405026676682E-02 4.79557272285961E-03 1.15489175051934E-01 8.88417109637286E-03 -1.23329415779917E-02 6.90235393210693E-02 5.57477331320594E-01 -4.09733954164893E-01 1.69376672300502E-01 1.61869520147055E-01 1.80893959962964E-01 - 0.76676842110154 1.43649466994114E-01 5.58714449339587E-01 -4.71295455125760E-01 -1.04117546616920E-01 -2.96593612919576E-01 -4.43055820903561E-01 4.04037712837719E-01 -4.11915475895180E-01 2.08183842655919E-02 -6.63685858583140E-02 -6.01627677091215E-01 - 0.34872250912496 -3.08451683028056E-02 -6.81024207812702E-01 1.80882746927963E-01 1.76191795309106E-01 7.78533966485755E-01 3.55929734591351E-01 5.39561188191345E-01 5.49880674735276E-01 -5.49989276199146E-01 9.31585800682407E-01 -2.54484627078078E-01 - 0.13910761918828 -7.89170956597526E-01 -1.93821640185589E-01 -5.65722885254331E-01 7.35390739812916E-01 2.17777737403747E-01 -6.20014948979932E-01 2.57994744522249E-01 4.55783913129735E-01 2.62645786320164E-01 -2.00360881510075E-01 -7.27595368916377E-01 - 0.05172988347896 -5.92651593640303E-01 4.30671221904281E-01 6.41699508599326E-01 6.45939238723024E-01 -5.07937230834903E-01 5.36427343661894E-01 1.68882221636585E-01 3.33556392302105E-01 7.74117025256342E-01 2.43262043463931E-01 7.66979392160375E-02 - -Sn TZVP-MOLOPT-PBE-GTH-q14 TZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 3 3 3 1 - 3.05190618706472 -2.29184199159427E-02 -3.12516459365870E-02 1.90631852518561E-03 1.37591750194734E-04 1.83743565432663E-02 -8.85904227618763E-03 3.73849947010921E-01 -2.02672466708422E-01 -1.22456506341620E-02 -4.71217635037864E-02 - 1.61418904327456 6.21405026676682E-02 4.79557272285961E-03 1.15489175051934E-01 8.88417109637286E-03 -1.23329415779917E-02 6.90235393210693E-02 5.57477331320594E-01 -4.09733954164893E-01 1.69376672300502E-01 1.61869520147055E-01 - 0.76676842110154 1.43649466994114E-01 5.58714449339587E-01 -4.71295455125760E-01 -1.04117546616920E-01 -2.96593612919576E-01 -4.43055820903561E-01 4.04037712837719E-01 -4.11915475895180E-01 2.08183842655919E-02 -6.63685858583140E-02 - 0.34872250912496 -3.08451683028056E-02 -6.81024207812702E-01 1.80882746927963E-01 1.76191795309106E-01 7.78533966485755E-01 3.55929734591351E-01 5.39561188191345E-01 5.49880674735276E-01 -5.49989276199146E-01 9.31585800682407E-01 - 0.13910761918828 -7.89170956597526E-01 -1.93821640185589E-01 -5.65722885254331E-01 7.35390739812916E-01 2.17777737403747E-01 -6.20014948979932E-01 2.57994744522249E-01 4.55783913129735E-01 2.62645786320164E-01 -2.00360881510075E-01 - 0.05172988347896 -5.92651593640303E-01 4.30671221904281E-01 6.41699508599326E-01 6.45939238723024E-01 -5.07937230834903E-01 5.36427343661894E-01 1.68882221636585E-01 3.33556392302105E-01 7.74117025256342E-01 2.43262043463931E-01 - -Sn DZVP-MOLOPT-PBE-GTH-q14 DZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 2 2 2 1 - 3.05190618706472 -2.29184199159427E-02 -3.12516459365870E-02 1.37591750194734E-04 1.83743565432663E-02 3.73849947010921E-01 -2.02672466708422E-01 -7.26738827855778E-02 - 1.61418904327456 6.21405026676682E-02 4.79557272285961E-03 8.88417109637286E-03 -1.23329415779917E-02 5.57477331320594E-01 -4.09733954164893E-01 1.80893959962964E-01 - 0.76676842110154 1.43649466994114E-01 5.58714449339587E-01 -1.04117546616920E-01 -2.96593612919576E-01 4.04037712837719E-01 -4.11915475895180E-01 -6.01627677091215E-01 - 0.34872250912496 -3.08451683028056E-02 -6.81024207812702E-01 1.76191795309106E-01 7.78533966485755E-01 5.39561188191345E-01 5.49880674735276E-01 -2.54484627078078E-01 - 0.13910761918828 -7.89170956597526E-01 -1.93821640185589E-01 7.35390739812916E-01 2.17777737403747E-01 2.57994744522249E-01 4.55783913129735E-01 -7.27595368916377E-01 - 0.05172988347896 -5.92651593640303E-01 4.30671221904281E-01 6.45939238723024E-01 -5.07937230834903E-01 1.68882221636585E-01 3.33556392302105E-01 7.66979392160375E-02 - -############################################################################################################################# -# Antimon -############################################################################################################################# - -Sb TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 0.67154457439573 1.20196992223028E-01 -7.08558571690013E-01 -2.03822996969301E-01 8.85396903349421E-02 -6.76099280388188E-01 -6.25534459725189E-02 6.44694763164429E-01 1.03296960703309E-01 -6.00424230812031E-01 - 0.61486898382532 6.16533587697633E-02 6.84438380412987E-01 2.50500419215365E-02 -1.41115342432954E-02 7.21032414048743E-01 1.25158481400473E-01 -7.04631534858150E-01 -1.59942027256978E-01 7.69202982134659E-01 - 0.18826959221073 -5.16615855874109E-01 1.19173610953641E-01 -8.46973946029880E-01 -5.72006131586826E-01 6.96192550204401E-02 -8.14768427490824E-01 -2.82532298359037E-01 3.42662375870070E-01 2.08935116684256E-01 - 0.06744009092761 -8.45493704218078E-01 -1.23638603819866E-01 4.90371100344174E-01 -8.15334638822470E-01 -1.34741160303802E-01 5.62649829374026E-01 -8.96580326338248E-02 9.19962380746879E-01 6.45262144020865E-02 - -Sb TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 0.67154457439573 1.20196992223028E-01 -7.08558571690013E-01 -2.03822996969301E-01 8.85396903349421E-02 -6.76099280388188E-01 -6.25534459725189E-02 6.44694763164429E-01 - 0.61486898382532 6.16533587697633E-02 6.84438380412987E-01 2.50500419215365E-02 -1.41115342432954E-02 7.21032414048743E-01 1.25158481400473E-01 -7.04631534858150E-01 - 0.18826959221073 -5.16615855874109E-01 1.19173610953641E-01 -8.46973946029880E-01 -5.72006131586826E-01 6.96192550204401E-02 -8.14768427490824E-01 -2.82532298359037E-01 - 0.06744009092761 -8.45493704218078E-01 -1.23638603819866E-01 4.90371100344174E-01 -8.15334638822470E-01 -1.34741160303802E-01 5.62649829374026E-01 -8.96580326338248E-02 - -Sb DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 0.67154457439573 1.20196992223028E-01 -7.08558571690013E-01 8.85396903349421E-02 -6.76099280388188E-01 6.44694763164429E-01 - 0.61486898382532 6.16533587697633E-02 6.84438380412987E-01 -1.41115342432954E-02 7.21032414048743E-01 -7.04631534858150E-01 - 0.18826959221073 -5.16615855874109E-01 1.19173610953641E-01 -5.72006131586826E-01 6.96192550204401E-02 -2.82532298359037E-01 - 0.06744009092761 -8.45493704218078E-01 -1.23638603819866E-01 -8.15334638822470E-01 -1.34741160303802E-01 -8.96580326338248E-02 - -############################################################################################################################# -# Tellur -############################################################################################################################# - -Te TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.50205839327801 3.53437957145403E-02 6.61636370488983E-01 6.65638751630474E-01 5.25562030785577E-01 -6.28838053621472E-01 -5.62990220988737E-01 -1.92791767237288E-01 3.33550603619049E-01 -6.46107410396259E-01 - 1.44507897451806 -8.29121941884682E-02 -7.29100101420905E-01 6.69446459516736E-01 -3.01410152494752E-01 -4.59116405576963E-01 7.36473949537009E-02 2.65247453992087E-01 -2.92539055322303E-01 6.81230108010078E-01 - 0.27753525913609 5.37552254138795E-02 1.48739411121263E-01 3.29485449573766E-01 5.67608817357596E-01 5.78121371345986E-01 -2.18938326674602E-01 -8.92820781550710E-01 -4.30737059564398E-01 3.41125203650915E-01 - 0.09445921782988 9.94478134450449E-01 -9.23414475384237E-02 1.43467308995969E-02 5.57455560764750E-01 -2.44029728600195E-01 7.93526358352709E-01 -3.08781758961600E-01 7.85894701250949E-01 -4.58731904900900E-02 - -Te TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.50205839327801 3.53437957145403E-02 6.61636370488983E-01 6.65638751630474E-01 5.25562030785577E-01 -6.28838053621472E-01 -5.62990220988737E-01 -1.92791767237288E-01 - 1.44507897451806 -8.29121941884682E-02 -7.29100101420905E-01 6.69446459516736E-01 -3.01410152494752E-01 -4.59116405576963E-01 7.36473949537009E-02 2.65247453992087E-01 - 0.27753525913609 5.37552254138795E-02 1.48739411121263E-01 3.29485449573766E-01 5.67608817357596E-01 5.78121371345986E-01 -2.18938326674602E-01 -8.92820781550710E-01 - 0.09445921782988 9.94478134450449E-01 -9.23414475384237E-02 1.43467308995969E-02 5.57455560764750E-01 -2.44029728600195E-01 7.93526358352709E-01 -3.08781758961600E-01 - -Te DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.50205839327801 3.53437957145403E-02 6.61636370488983E-01 5.25562030785577E-01 -6.28838053621472E-01 -1.92791767237288E-01 - 1.44507897451806 -8.29121941884682E-02 -7.29100101420905E-01 -3.01410152494752E-01 -4.59116405576963E-01 2.65247453992087E-01 - 0.27753525913609 5.37552254138795E-02 1.48739411121263E-01 5.67608817357596E-01 5.78121371345986E-01 -8.92820781550710E-01 - 0.09445921782988 9.94478134450449E-01 -9.23414475384237E-02 5.57455560764750E-01 -2.44029728600195E-01 -3.08781758961600E-01 - -############################################################################################################################# -# Iodine -############################################################################################################################# - -I TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 0.86721959599302 -2.01917559324081E-01 -6.94739759641125E-01 -1.57810498959278E-01 8.00269806048058E-03 -7.06604968245553E-01 -2.28186310999968E-02 6.42760248870165E-01 2.66955608453880E-02 -6.15120054640663E-01 - 0.80345194505052 4.00589384955995E-01 5.33925402778252E-01 -4.95297041932935E-01 4.24047170919670E-02 7.06899679596510E-01 -5.13140307892417E-02 -6.90334314590361E-01 3.50324459591047E-02 7.46112948001898E-01 - 0.23725655265447 -3.34860139051596E-01 4.02768546920285E-01 7.03146554969275E-01 9.09192526032495E-01 -3.05435576240457E-02 -4.11716144920035E-01 -3.27101264753926E-01 -1.93665709619104E-01 2.54743944257322E-01 - 0.08675847927232 8.28629067298227E-01 -2.64646610130556E-01 4.85140813481559E-01 4.14133731297940E-01 8.32784033946866E-03 9.09580120897036E-01 -5.74678968451170E-02 9.80078398741142E-01 -6.95054436766267E-03 - -I TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 0.86721959599302 -2.01917559324081E-01 -6.94739759641125E-01 -1.57810498959278E-01 8.00269806048058E-03 -7.06604968245553E-01 -2.28186310999968E-02 6.42760248870165E-01 - 0.80345194505052 4.00589384955995E-01 5.33925402778252E-01 -4.95297041932935E-01 4.24047170919670E-02 7.06899679596510E-01 -5.13140307892417E-02 -6.90334314590361E-01 - 0.23725655265447 -3.34860139051596E-01 4.02768546920285E-01 7.03146554969275E-01 9.09192526032495E-01 -3.05435576240457E-02 -4.11716144920035E-01 -3.27101264753926E-01 - 0.08675847927232 8.28629067298227E-01 -2.64646610130556E-01 4.85140813481559E-01 4.14133731297940E-01 8.32784033946866E-03 9.09580120897036E-01 -5.74678968451170E-02 - -I DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 0.86721959599302 -2.01917559324081E-01 -6.94739759641125E-01 8.00269806048058E-03 -7.06604968245553E-01 6.42760248870165E-01 - 0.80345194505052 4.00589384955995E-01 5.33925402778252E-01 4.24047170919670E-02 7.06899679596510E-01 -6.90334314590361E-01 - 0.23725655265447 -3.34860139051596E-01 4.02768546920285E-01 9.09192526032495E-01 -3.05435576240457E-02 -3.27101264753926E-01 - 0.08675847927232 8.28629067298227E-01 -2.64646610130556E-01 4.14133731297940E-01 8.32784033946866E-03 -5.74678968451170E-02 - -############################################################################################################################# -# Xenon -############################################################################################################################# - -Xe TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 3 3 - 12.5345323327 0.0005608223 -0.0008979839 0.0251705379 -0.0009373325 -0.0010717130 -0.0014135849 - 5.93514461647 -0.0085779106 0.0059623565 -0.1277292198 0.0045646446 0.0044001902 0.0076570869 - 2.81031160027 0.1199756841 -0.0732403203 0.4599051118 -0.0050398605 -0.0176870427 -0.0180674336 - 1.33069230844 -0.6415290242 0.4867821835 -1.7010731380 -0.1880292242 0.2030374488 -0.1816432622 - 0.630087432145 0.2416428012 0.0094496358 2.4075652031 0.2289509634 -0.3077727623 0.2773983117 - 0.298348588648 0.7838248737 -2.1485690443 1.1194685988 0.5096105050 -0.5669332645 1.9621328563 - 0.141269093473 0.3156372126 1.2358978947 -4.6044451052 0.3425651271 -0.1982501752 -3.6941746684 - 0.668914066635E-01 0.0323163506 0.7847132969 2.8847141655 0.1290589377 1.2114643111 2.0752703684 - 3 2 3 4 2 1 - 0.805517667609 0.0333516800 -0.0621345926 0.0214659295 - 0.320541084287 0.1477669389 -0.1156346080 0.1480304880 - 0.127553486221 0.5205356998 -1.0546177498 0.5995647057 - 0.507575866077E-01 0.4586393034 1.2731185737 0.4078699446 - -Xe TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 3 3 - 12.5345323327 0.0005608223 -0.0008979839 0.0251705379 -0.0009373325 -0.0010717130 -0.0014135849 - 5.93514461647 -0.0085779106 0.0059623565 -0.1277292198 0.0045646446 0.0044001902 0.0076570869 - 2.81031160027 0.1199756841 -0.0732403203 0.4599051118 -0.0050398605 -0.0176870427 -0.0180674336 - 1.33069230844 -0.6415290242 0.4867821835 -1.7010731380 -0.1880292242 0.2030374488 -0.1816432622 - 0.630087432145 0.2416428012 0.0094496358 2.4075652031 0.2289509634 -0.3077727623 0.2773983117 - 0.298348588648 0.7838248737 -2.1485690443 1.1194685988 0.5096105050 -0.5669332645 1.9621328563 - 0.141269093473 0.3156372126 1.2358978947 -4.6044451052 0.3425651271 -0.1982501752 -3.6941746684 - 0.668914066635E-01 0.0323163506 0.7847132969 2.8847141655 0.1290589377 1.2114643111 2.0752703684 - 2 2 2 4 1 - 0.805517667609 0.0333516800 - 0.320541084287 0.1477669389 - 0.127553486221 0.5205356998 - 0.507575866077E-01 0.4586393034 - -Xe DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 2 2 - 12.5345323327 0.0005608223 -0.0008979839 -0.0009373325 -0.0010717130 - 5.93514461647 -0.0085779106 0.0059623565 0.0045646446 0.0044001902 - 2.81031160027 0.1199756841 -0.0732403203 -0.0050398605 -0.0176870427 - 1.33069230844 -0.6415290242 0.4867821835 -0.1880292242 0.2030374488 - 0.630087432145 0.2416428012 0.0094496358 0.2289509634 -0.3077727623 - 0.298348588648 0.7838248737 -2.1485690443 0.5096105050 -0.5669332645 - 0.141269093473 0.3156372126 1.2358978947 0.3425651271 -0.1982501752 - 0.668914066635E-01 0.0323163506 0.7847132969 0.1290589377 1.2114643111 - 2 2 2 4 1 - 0.805517667609 0.0333516800 - 0.320541084287 0.1477669389 - 0.127553486221 0.5205356998 - 0.507575866077E-01 0.4586393034 - -############################################################################################################################# -# Cesium -############################################################################################################################# - -Cs TZV2P-MOLOPT-PBE-GTH-q9 TZV2P-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 4 3 2 - 2.03586659984989 1.48668808859277E-01 5.57069891270270E-01 2.69942260838389E-03 5.09975020580178E-01 3.96065918076454E-01 1.82377320330801E-01 1.21587192421517E-01 -2.12208404514939E-01 4.57424233546713E-02 - 1.80235406440021 -1.82770902176198E-01 -7.39743135141842E-01 -1.96184587543873E-02 6.09784974316604E-01 -5.52230183247782E-01 -2.46605257505474E-01 -1.43009445045367E-01 2.87468896489680E-01 3.07109438211189E-02 - 0.56886095348966 -4.15583057275952E-02 1.68000781718658E-01 5.07264807412093E-02 1.52280414847311E-01 3.40075120006395E-01 1.17434128420167E-01 5.30711249735671E-01 -1.82398168688191E-01 -1.68222213261923E-01 - 0.24807371268664 -2.58039414764323E-01 2.76885138477244E-01 3.77116605599410E-01 5.09242626644709E-01 5.16688864594553E-01 1.58980936668793E-01 -7.28292516526979E-01 -4.91150222025855E-01 -5.52778206664245E-01 - 0.09384053442972 3.62905689516974E-01 5.62880370198870E-02 -8.07524575482882E-01 2.80519308314689E-01 7.09338577071279E-02 2.48479896485215E-01 3.75432111983405E-01 -6.61125049807166E-01 -3.75608840400677E-02 - 0.03241980890594 8.62832782617472E-01 -1.85459549690637E-01 4.50246353808296E-01 8.29415674226325E-02 -3.87973621572123E-01 8.97282780566094E-01 -1.08402778254766E-01 -4.00930495952664E-01 8.13444029929354E-01 - -Cs TZVP-MOLOPT-PBE-GTH-q9 TZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 4 3 1 - 2.03586659984989 1.48668808859277E-01 5.57069891270270E-01 2.69942260838389E-03 5.09975020580178E-01 3.96065918076454E-01 1.82377320330801E-01 1.21587192421517E-01 -2.12208404514939E-01 - 1.80235406440021 -1.82770902176198E-01 -7.39743135141842E-01 -1.96184587543873E-02 6.09784974316604E-01 -5.52230183247782E-01 -2.46605257505474E-01 -1.43009445045367E-01 2.87468896489680E-01 - 0.56886095348966 -4.15583057275952E-02 1.68000781718658E-01 5.07264807412093E-02 1.52280414847311E-01 3.40075120006395E-01 1.17434128420167E-01 5.30711249735671E-01 -1.82398168688191E-01 - 0.24807371268664 -2.58039414764323E-01 2.76885138477244E-01 3.77116605599410E-01 5.09242626644709E-01 5.16688864594553E-01 1.58980936668793E-01 -7.28292516526979E-01 -4.91150222025855E-01 - 0.09384053442972 3.62905689516974E-01 5.62880370198870E-02 -8.07524575482882E-01 2.80519308314689E-01 7.09338577071279E-02 2.48479896485215E-01 3.75432111983405E-01 -6.61125049807166E-01 - 0.03241980890594 8.62832782617472E-01 -1.85459549690637E-01 4.50246353808296E-01 8.29415674226325E-02 -3.87973621572123E-01 8.97282780566094E-01 -1.08402778254766E-01 -4.00930495952664E-01 - -Cs DZVP-MOLOPT-PBE-GTH-q9 DZVP-MOLOPT-GGA-GTH-q9 - 1 - 2 0 2 6 3 2 1 - 2.03586659984989 1.48668808859277E-01 5.57069891270270E-01 2.69942260838389E-03 3.96065918076454E-01 1.82377320330801E-01 -2.12208404514939E-01 - 1.80235406440021 -1.82770902176198E-01 -7.39743135141842E-01 -1.96184587543873E-02 -5.52230183247782E-01 -2.46605257505474E-01 2.87468896489680E-01 - 0.56886095348966 -4.15583057275952E-02 1.68000781718658E-01 5.07264807412093E-02 3.40075120006395E-01 1.17434128420167E-01 -1.82398168688191E-01 - 0.24807371268664 -2.58039414764323E-01 2.76885138477244E-01 3.77116605599410E-01 5.16688864594553E-01 1.58980936668793E-01 -4.91150222025855E-01 - 0.09384053442972 3.62905689516974E-01 5.62880370198870E-02 -8.07524575482882E-01 7.09338577071279E-02 2.48479896485215E-01 -6.61125049807166E-01 - 0.03241980890594 8.62832782617472E-01 -1.85459549690637E-01 4.50246353808296E-01 -3.87973621572123E-01 8.97282780566094E-01 -4.00930495952664E-01 - -############################################################################################################################# -# Barium -############################################################################################################################# - -Ba TZV2P-MOLOPT-PBE-GTH-q10 TZV2P-MOLOPT-GGA-GTH-q10 - 1 - 2 0 3 6 4 3 3 2 - 2.98166188164253 -1.03839242916590E-01 2.59335367316088E-02 1.08287906851138E-01 -2.41192229625249E-01 -3.81154312721598E-02 -4.62431110223767E-02 -1.11880227287369E-01 -3.85256128812546E-03 1.55847588073320E-02 -1.26196043970434E-01 4.06739123871389E-02 -2.20678238941209E-02 - 1.54086315843647 4.97264485219601E-01 -4.63195474271721E-02 -4.58449335595543E-01 6.79087064206220E-01 2.44105554021019E-01 2.70194301308232E-01 1.98446376120224E-01 -1.08542420252957E-01 4.71327991823661E-02 2.23771471683783E-01 3.76080744427324E-02 -1.48217488362752E-02 - 0.68407781690719 -3.48256846460079E-01 -1.32223723671440E-01 2.37496704738710E-01 3.40656410502698E-01 -3.65875840200123E-01 -4.02664848597377E-01 5.88092590657423E-01 2.51185477401836E-01 -1.27512827098927E-01 -1.24720171376649E-01 3.24792829682352E-01 -2.37429226723230E-01 - 0.27744781132062 -5.98559089595585E-01 -3.22147032146844E-01 9.34607261209959E-02 4.91769043120053E-01 -6.25910050877918E-01 -4.15529313803144E-01 -4.35617598360581E-01 7.40325977951433E-01 -4.61637783847698E-01 -3.26281594729018E-01 8.06410771755688E-01 -4.07593789644573E-01 - 0.09972499736110 3.46332649710737E-02 8.08265713153546E-01 4.59779782050441E-01 3.42252343499082E-01 2.60319574077692E-01 -4.90795573953954E-01 4.96546219165935E-01 5.99524293095154E-01 4.68168209885379E-01 6.36093783683799E-01 3.97053779972139E-01 4.95049504878773E-01 - 0.03057868939159 5.11067672117327E-01 -4.71833301830806E-01 7.08209641173180E-01 7.51453203983388E-02 5.87847675435477E-01 -5.90908392126121E-01 -4.07342749525866E-01 1.32656040490337E-01 7.40935339443529E-01 -6.38256049793797E-01 2.88947826399500E-01 7.29187204749287E-01 - -Ba TZVP-MOLOPT-PBE-GTH-q10 TZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 3 6 4 2 2 1 - 2.98166188164253 -1.03839242916590E-01 2.59335367316088E-02 1.08287906851138E-01 -2.41192229625249E-01 -3.81154312721598E-02 -4.62431110223767E-02 -3.85256128812546E-03 1.55847588073320E-02 4.06739123871389E-02 - 1.54086315843647 4.97264485219601E-01 -4.63195474271721E-02 -4.58449335595543E-01 6.79087064206220E-01 2.44105554021019E-01 2.70194301308232E-01 -1.08542420252957E-01 4.71327991823661E-02 3.76080744427324E-02 - 0.68407781690719 -3.48256846460079E-01 -1.32223723671440E-01 2.37496704738710E-01 3.40656410502698E-01 -3.65875840200123E-01 -4.02664848597377E-01 2.51185477401836E-01 -1.27512827098927E-01 3.24792829682352E-01 - 0.27744781132062 -5.98559089595585E-01 -3.22147032146844E-01 9.34607261209959E-02 4.91769043120053E-01 -6.25910050877918E-01 -4.15529313803144E-01 7.40325977951433E-01 -4.61637783847698E-01 8.06410771755688E-01 - 0.09972499736110 3.46332649710737E-02 8.08265713153546E-01 4.59779782050441E-01 3.42252343499082E-01 2.60319574077692E-01 -4.90795573953954E-01 5.99524293095154E-01 4.68168209885379E-01 3.97053779972139E-01 - 0.03057868939159 5.11067672117327E-01 -4.71833301830806E-01 7.08209641173180E-01 7.51453203983388E-02 5.87847675435477E-01 -5.90908392126121E-01 1.32656040490337E-01 7.40935339443529E-01 2.88947826399500E-01 - -Ba DZVP-MOLOPT-PBE-GTH-q10 DZVP-MOLOPT-GGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 2.98166188164253 -1.03839242916590E-01 2.59335367316088E-02 1.08287906851138E-01 -3.81154312721598E-02 -4.62431110223767E-02 -3.85256128812546E-03 - 1.54086315843647 4.97264485219601E-01 -4.63195474271721E-02 -4.58449335595543E-01 2.44105554021019E-01 2.70194301308232E-01 -1.08542420252957E-01 - 0.68407781690719 -3.48256846460079E-01 -1.32223723671440E-01 2.37496704738710E-01 -3.65875840200123E-01 -4.02664848597377E-01 2.51185477401836E-01 - 0.27744781132062 -5.98559089595585E-01 -3.22147032146844E-01 9.34607261209959E-02 -6.25910050877918E-01 -4.15529313803144E-01 7.40325977951433E-01 - 0.09972499736110 3.46332649710737E-02 8.08265713153546E-01 4.59779782050441E-01 2.60319574077692E-01 -4.90795573953954E-01 5.99524293095154E-01 - 0.03057868939159 5.11067672117327E-01 -4.71833301830806E-01 7.08209641173180E-01 5.87847675435477E-01 -5.90908392126121E-01 1.32656040490337E-01 - -############################################################################################################################# -# Lanthanides ... -############################################################################################################################# - -############################################################################################################################# -# Hafnium -############################################################################################################################# - -Hf TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 4 3 3 2 - 2.17604186552827 6.86527953547681E-01 1.96789838283449E-02 1.89333771113208E-01 3.92690597692101E-01 -6.92025180629337E-01 3.51176023789046E-02 6.69546969135370E-02 -5.99448012241687E-01 6.44594710891194E-02 -1.08831937075943E-02 -7.46136822854558E-02 9.49910410822100E-03 - 2.08864742540306 -6.73401366783049E-01 8.97539963842511E-03 -1.89732772694960E-01 3.29213888594358E-01 7.14265910976555E-01 -2.97363337792605E-02 8.15187161842226E-02 6.56192818720468E-01 -8.94018056453837E-02 7.17623654131409E-03 1.02916782408747E-01 -2.77533265250958E-02 - 0.60392609189439 -1.99093359270841E-01 -2.49420679345205E-01 5.56909076055238E-01 6.62902080090565E-01 9.93886613562799E-02 1.94530566724301E-01 6.56833021087108E-02 2.90924887384135E-01 -4.35436064717830E-01 4.82530242991549E-01 -6.74787382896998E-01 -3.85302611161539E-01 - 0.20540391443749 1.71048927465774E-01 1.12734431745030E-01 -7.51591860613402E-01 5.37022058715775E-01 5.74938206505096E-03 -3.98873885186911E-01 -9.00952069402448E-01 3.30526918281965E-01 3.63488468099993E-01 -6.73973117107247E-01 -7.24603562155262E-01 4.20461652208806E-01 - 0.05906244855792 -7.94611031852314E-02 9.61567705578196E-01 2.30469421287335E-01 9.78797767931436E-02 -3.18464502172913E-02 -8.94952505322124E-01 4.15743719058310E-01 1.27231016150671E-01 8.16164113910693E-01 5.59244901397486E-01 5.87588283525227E-02 8.20910114898016E-01 - -Hf TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 4 3 3 1 - 2.17604186552827 6.86527953547681E-01 1.96789838283449E-02 1.89333771113208E-01 3.92690597692101E-01 -6.92025180629337E-01 3.51176023789046E-02 6.69546969135370E-02 -5.99448012241687E-01 6.44594710891194E-02 -1.08831937075943E-02 -7.46136822854558E-02 - 2.08864742540306 -6.73401366783049E-01 8.97539963842511E-03 -1.89732772694960E-01 3.29213888594358E-01 7.14265910976555E-01 -2.97363337792605E-02 8.15187161842226E-02 6.56192818720468E-01 -8.94018056453837E-02 7.17623654131409E-03 1.02916782408747E-01 - 0.60392609189439 -1.99093359270841E-01 -2.49420679345205E-01 5.56909076055238E-01 6.62902080090565E-01 9.93886613562799E-02 1.94530566724301E-01 6.56833021087108E-02 2.90924887384135E-01 -4.35436064717830E-01 4.82530242991549E-01 -6.74787382896998E-01 - 0.20540391443749 1.71048927465774E-01 1.12734431745030E-01 -7.51591860613402E-01 5.37022058715775E-01 5.74938206505096E-03 -3.98873885186911E-01 -9.00952069402448E-01 3.30526918281965E-01 3.63488468099993E-01 -6.73973117107247E-01 -7.24603562155262E-01 - 0.05906244855792 -7.94611031852314E-02 9.61567705578196E-01 2.30469421287335E-01 9.78797767931436E-02 -3.18464502172913E-02 -8.94952505322124E-01 4.15743719058310E-01 1.27231016150671E-01 8.16164113910693E-01 5.59244901397486E-01 5.87588283525227E-02 - -Hf DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 5 3 2 2 1 - 2.17604186552827 6.86527953547681E-01 1.96789838283449E-02 1.89333771113208E-01 -6.92025180629337E-01 3.51176023789046E-02 -5.99448012241687E-01 6.44594710891194E-02 -7.46136822854558E-02 - 2.08864742540306 -6.73401366783049E-01 8.97539963842511E-03 -1.89732772694960E-01 7.14265910976555E-01 -2.97363337792605E-02 6.56192818720468E-01 -8.94018056453837E-02 1.02916782408747E-01 - 0.60392609189439 -1.99093359270841E-01 -2.49420679345205E-01 5.56909076055238E-01 9.93886613562799E-02 1.94530566724301E-01 2.90924887384135E-01 -4.35436064717830E-01 -6.74787382896998E-01 - 0.20540391443749 1.71048927465774E-01 1.12734431745030E-01 -7.51591860613402E-01 5.74938206505096E-03 -3.98873885186911E-01 3.30526918281965E-01 3.63488468099993E-01 -7.24603562155262E-01 - 0.05906244855792 -7.94611031852314E-02 9.61567705578196E-01 2.30469421287335E-01 -3.18464502172913E-02 -8.94952505322124E-01 1.27231016150671E-01 8.16164113910693E-01 5.87588283525227E-02 - -############################################################################################################################# -# Tantal -############################################################################################################################# - -Ta TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 3.28440558552247 1.14517381990265E-01 -7.58597709740380E-03 5.56285902625133E-01 -1.57922154301114E-01 6.45227633402582E-01 1.05260151052171E-01 1.01650139409888E-01 -1.75478830344586E-01 3.77422149203548E-02 -7.51909903148706E-03 3.06132940303786E-02 3.21374084146534E-02 - 3.11931638509114 2.56348555723833E-01 2.30642186887009E-01 -6.34436990982444E-01 2.22216680010337E-01 -5.71267745901552E-01 -4.22826379749904E-02 -1.55090577714736E-01 2.03160184826194E-01 -4.81612011198184E-02 -3.72523030560664E-02 -1.58960257332718E-02 4.16119431255158E-02 - 1.05018258522389 -4.67061269527651E-01 -3.01437144547840E-01 2.38010602100028E-01 1.94125515625731E-02 -2.85214736280897E-01 -4.96975347161458E-01 5.47279502663120E-01 4.34103864217131E-01 3.73278413710553E-02 7.86386018939537E-01 -1.37022891301738E-01 -8.08806199210721E-01 - 0.44792406646758 -4.39110139210803E-02 -2.84416676601621E-01 1.30179939450476E-01 9.25791395603519E-01 -2.60437132361839E-01 -1.67058713072170E-01 -2.80855273872879E-01 7.87385011825516E-01 -1.73203524948547E-01 -5.24288817007316E-01 -8.72521932781644E-01 -1.59611691494308E-01 - 0.17094818095847 -7.17113530043627E-01 -2.18981150942838E-01 -4.19350991671103E-01 -1.45751492385275E-01 -2.97747088093412E-01 7.48903005346690E-01 -1.16045828594412E-01 3.19991897115420E-01 7.06041909839623E-01 1.19455237664651E-01 -4.53997141041151E-01 5.61981672834845E-01 - 0.05435572681287 -4.32255671556095E-01 8.52664466287261E-01 1.96429583950073E-01 2.16726296147613E-01 -1.39664560334814E-01 3.89080529465898E-01 7.57464843164681E-01 -1.30831889870337E-01 6.82911426667906E-01 -3.01669423108725E-01 1.12369669374148E-01 4.20579674270105E-02 - -Ta TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 3.28440558552247 1.14517381990265E-01 -7.58597709740380E-03 5.56285902625133E-01 -1.57922154301114E-01 6.45227633402582E-01 1.05260151052171E-01 1.01650139409888E-01 -1.75478830344586E-01 3.77422149203548E-02 -7.51909903148706E-03 3.06132940303786E-02 - 3.11931638509114 2.56348555723833E-01 2.30642186887009E-01 -6.34436990982444E-01 2.22216680010337E-01 -5.71267745901552E-01 -4.22826379749904E-02 -1.55090577714736E-01 2.03160184826194E-01 -4.81612011198184E-02 -3.72523030560664E-02 -1.58960257332718E-02 - 1.05018258522389 -4.67061269527651E-01 -3.01437144547840E-01 2.38010602100028E-01 1.94125515625731E-02 -2.85214736280897E-01 -4.96975347161458E-01 5.47279502663120E-01 4.34103864217131E-01 3.73278413710553E-02 7.86386018939537E-01 -1.37022891301738E-01 - 0.44792406646758 -4.39110139210803E-02 -2.84416676601621E-01 1.30179939450476E-01 9.25791395603519E-01 -2.60437132361839E-01 -1.67058713072170E-01 -2.80855273872879E-01 7.87385011825516E-01 -1.73203524948547E-01 -5.24288817007316E-01 -8.72521932781644E-01 - 0.17094818095847 -7.17113530043627E-01 -2.18981150942838E-01 -4.19350991671103E-01 -1.45751492385275E-01 -2.97747088093412E-01 7.48903005346690E-01 -1.16045828594412E-01 3.19991897115420E-01 7.06041909839623E-01 1.19455237664651E-01 -4.53997141041151E-01 - 0.05435572681287 -4.32255671556095E-01 8.52664466287261E-01 1.96429583950073E-01 2.16726296147613E-01 -1.39664560334814E-01 3.89080529465898E-01 7.57464843164681E-01 -1.30831889870337E-01 6.82911426667906E-01 -3.01669423108725E-01 1.12369669374148E-01 - -Ta DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 3.28440558552247 1.14517381990265E-01 -7.58597709740380E-03 5.56285902625133E-01 6.45227633402582E-01 1.05260151052171E-01 -1.75478830344586E-01 3.77422149203548E-02 3.06132940303786E-02 - 3.11931638509114 2.56348555723833E-01 2.30642186887009E-01 -6.34436990982444E-01 -5.71267745901552E-01 -4.22826379749904E-02 2.03160184826194E-01 -4.81612011198184E-02 -1.58960257332718E-02 - 1.05018258522389 -4.67061269527651E-01 -3.01437144547840E-01 2.38010602100028E-01 -2.85214736280897E-01 -4.96975347161458E-01 4.34103864217131E-01 3.73278413710553E-02 -1.37022891301738E-01 - 0.44792406646758 -4.39110139210803E-02 -2.84416676601621E-01 1.30179939450476E-01 -2.60437132361839E-01 -1.67058713072170E-01 7.87385011825516E-01 -1.73203524948547E-01 -8.72521932781644E-01 - 0.17094818095847 -7.17113530043627E-01 -2.18981150942838E-01 -4.19350991671103E-01 -2.97747088093412E-01 7.48903005346690E-01 3.19991897115420E-01 7.06041909839623E-01 -4.53997141041151E-01 - 0.05435572681287 -4.32255671556095E-01 8.52664466287261E-01 1.96429583950073E-01 -1.39664560334814E-01 3.89080529465898E-01 -1.30831889870337E-01 6.82911426667906E-01 1.12369669374148E-01 - -############################################################################################################################# -# Wolfram -############################################################################################################################# - -W TZV2P-MOLOPT-PBE-GTH-q14 TZV2P-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 3.20263659299056 2.37643510953835E-01 -3.23773471293486E-01 2.39564951382230E-01 6.33146322957227E-01 6.46779603062378E-01 -8.10555082744891E-02 3.97337581111792E-02 -1.39259252232091E-01 1.01963762844129E-01 -6.88560802198294E-02 1.14185228637652E-02 1.40239462645562E-02 - 2.97040404940362 2.54740194999295E-01 3.72928590425724E-01 -1.51620670636496E-01 -5.19469841336554E-01 -5.80279831417024E-01 9.77447611050305E-02 -2.22080455876961E-02 1.76140438396963E-01 -1.28500355847442E-01 7.87410473489325E-02 8.52424963020677E-03 -1.12214291868334E-02 - 1.05448124604065 -8.59164030647697E-01 -1.72850633979106E-01 2.70614702539029E-02 -1.41014011484429E-01 -4.18511794134168E-01 -3.43163147029762E-01 2.34069758048605E-01 4.20650739410408E-01 -3.02878055899728E-01 1.57074897276845E-01 -2.00403191702734E-01 -6.78140162722491E-02 - 0.44746215880808 -2.49340376166159E-01 -2.19476020254031E-01 7.11920815732520E-02 -2.66640807553640E-02 -2.61700186489321E-01 4.55196621842967E-03 -2.18825570605275E-01 5.97081569950216E-01 -4.43118290923295E-01 2.56893658911585E-01 -8.45775673815547E-01 5.35448829424181E-02 - 0.17257219040800 -1.89757197935430E-01 3.67657793323838E-01 -7.55017457177087E-01 4.94433588151547E-01 -3.49134195624205E-02 8.45828558213605E-01 -3.08039887506413E-01 6.04349752446443E-01 4.50353442596322E-01 -6.56973548169758E-01 -4.92482337585070E-01 2.06087087559868E-02 - 0.05779644756030 -2.05649570482098E-01 7.36800982358444E-01 5.86317158210281E-01 2.53409391968108E-01 -9.66467845379611E-03 3.88160212398637E-01 8.94631866690941E-01 2.25586652101294E-01 6.94394621133407E-01 6.83211218687808E-01 4.19544039143957E-02 9.95884980451706E-01 - -W TZVP-MOLOPT-PBE-GTH-q14 TZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 3.20263659299056 2.37643510953835E-01 -3.23773471293486E-01 2.39564951382230E-01 6.33146322957227E-01 6.46779603062378E-01 -8.10555082744891E-02 3.97337581111792E-02 -1.39259252232091E-01 1.01963762844129E-01 -6.88560802198294E-02 1.14185228637652E-02 - 2.97040404940362 2.54740194999295E-01 3.72928590425724E-01 -1.51620670636496E-01 -5.19469841336554E-01 -5.80279831417024E-01 9.77447611050305E-02 -2.22080455876961E-02 1.76140438396963E-01 -1.28500355847442E-01 7.87410473489325E-02 8.52424963020677E-03 - 1.05448124604065 -8.59164030647697E-01 -1.72850633979106E-01 2.70614702539029E-02 -1.41014011484429E-01 -4.18511794134168E-01 -3.43163147029762E-01 2.34069758048605E-01 4.20650739410408E-01 -3.02878055899728E-01 1.57074897276845E-01 -2.00403191702734E-01 - 0.44746215880808 -2.49340376166159E-01 -2.19476020254031E-01 7.11920815732520E-02 -2.66640807553640E-02 -2.61700186489321E-01 4.55196621842967E-03 -2.18825570605275E-01 5.97081569950216E-01 -4.43118290923295E-01 2.56893658911585E-01 -8.45775673815547E-01 - 0.17257219040800 -1.89757197935430E-01 3.67657793323838E-01 -7.55017457177087E-01 4.94433588151547E-01 -3.49134195624205E-02 8.45828558213605E-01 -3.08039887506413E-01 6.04349752446443E-01 4.50353442596322E-01 -6.56973548169758E-01 -4.92482337585070E-01 - 0.05779644756030 -2.05649570482098E-01 7.36800982358444E-01 5.86317158210281E-01 2.53409391968108E-01 -9.66467845379611E-03 3.88160212398637E-01 8.94631866690941E-01 2.25586652101294E-01 6.94394621133407E-01 6.83211218687808E-01 4.19544039143957E-02 - -W DZVP-MOLOPT-PBE-GTH-q14 DZVP-MOLOPT-GGA-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 3.20263659299056 2.37643510953835E-01 -3.23773471293486E-01 2.39564951382230E-01 6.46779603062378E-01 -8.10555082744891E-02 -1.39259252232091E-01 1.01963762844129E-01 1.14185228637652E-02 - 2.97040404940362 2.54740194999295E-01 3.72928590425724E-01 -1.51620670636496E-01 -5.80279831417024E-01 9.77447611050305E-02 1.76140438396963E-01 -1.28500355847442E-01 8.52424963020677E-03 - 1.05448124604065 -8.59164030647697E-01 -1.72850633979106E-01 2.70614702539029E-02 -4.18511794134168E-01 -3.43163147029762E-01 4.20650739410408E-01 -3.02878055899728E-01 -2.00403191702734E-01 - 0.44746215880808 -2.49340376166159E-01 -2.19476020254031E-01 7.11920815732520E-02 -2.61700186489321E-01 4.55196621842967E-03 5.97081569950216E-01 -4.43118290923295E-01 -8.45775673815547E-01 - 0.17257219040800 -1.89757197935430E-01 3.67657793323838E-01 -7.55017457177087E-01 -3.49134195624205E-02 8.45828558213605E-01 6.04349752446443E-01 4.50353442596322E-01 -4.92482337585070E-01 - 0.05779644756030 -2.05649570482098E-01 7.36800982358444E-01 5.86317158210281E-01 -9.66467845379611E-03 3.88160212398637E-01 2.25586652101294E-01 6.94394621133407E-01 4.19544039143957E-02 - -############################################################################################################################# -# Rhenium -############################################################################################################################# - -Re TZV2P-MOLOPT-PBE-GTH-q15 TZV2P-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 2 - 3.50766368420562 1.88310263454117E-01 -7.74444156343640E-02 4.96074005014646E-01 2.51618566548602E-01 5.97802193725369E-01 2.60986932080133E-02 1.07415534216908E-01 -1.20706542899853E-01 -3.65808507898518E-02 -2.72157985448283E-02 -2.04386838104075E-01 -4.15825048907701E-02 - 3.26852244247913 2.52461282129628E-01 3.01446828134261E-01 -5.26839070735849E-01 2.21772943249518E-01 -5.01514230815202E-01 3.59747854702507E-02 -1.25139205339363E-01 1.57252075297851E-01 2.35291590856090E-02 2.12737223974015E-02 2.37404821347832E-01 8.30528668996462E-02 - 1.15893250653853 -6.31935898306451E-01 -3.82833541550091E-01 1.88535325891092E-01 -2.31978385711535E-01 -4.26937001199844E-01 -5.35270305095437E-01 4.02609489476960E-01 5.00218506352394E-01 -1.54507737715263E-01 6.01871144253512E-01 -2.05468853143945E-01 -3.21190858832404E-01 - 0.48380284100589 -1.15199686647146E-01 -3.00557936784538E-01 6.73574167112463E-02 8.87205180329379E-01 -3.46159271586216E-01 -7.11404039128262E-02 -3.14860383023397E-01 7.29813171317647E-01 -3.19169955927845E-01 -1.52076310246296E-01 -7.68404119996223E-01 -3.41033498485788E-01 - 0.18251753324686 -5.75655982473969E-01 2.60831586582446E-02 -5.45454929956397E-01 1.49959597997712E-01 -2.78189861981056E-01 7.77181375954076E-01 -9.45472433630982E-02 4.21076567592219E-01 6.81900267798532E-01 -5.00716150220164E-01 -5.18579774891412E-01 7.03890276788359E-01 - 0.05798018549822 -3.95990894053454E-01 8.15815694399961E-01 3.72488259930840E-01 1.55145010033266E-01 -1.07819153490083E-01 3.20060190132246E-01 8.38231137129747E-01 2.34610403498795E-02 6.38261813853558E-01 6.02257409693284E-01 1.66627442138565E-02 5.25779592550541E-01 - -Re TZVP-MOLOPT-PBE-GTH-q15 TZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 1 - 3.50766368420562 1.88310263454117E-01 -7.74444156343640E-02 4.96074005014646E-01 2.51618566548602E-01 5.97802193725369E-01 2.60986932080133E-02 1.07415534216908E-01 -1.20706542899853E-01 -3.65808507898518E-02 -2.72157985448283E-02 -2.04386838104075E-01 - 3.26852244247913 2.52461282129628E-01 3.01446828134261E-01 -5.26839070735849E-01 2.21772943249518E-01 -5.01514230815202E-01 3.59747854702507E-02 -1.25139205339363E-01 1.57252075297851E-01 2.35291590856090E-02 2.12737223974015E-02 2.37404821347832E-01 - 1.15893250653853 -6.31935898306451E-01 -3.82833541550091E-01 1.88535325891092E-01 -2.31978385711535E-01 -4.26937001199844E-01 -5.35270305095437E-01 4.02609489476960E-01 5.00218506352394E-01 -1.54507737715263E-01 6.01871144253512E-01 -2.05468853143945E-01 - 0.48380284100589 -1.15199686647146E-01 -3.00557936784538E-01 6.73574167112463E-02 8.87205180329379E-01 -3.46159271586216E-01 -7.11404039128262E-02 -3.14860383023397E-01 7.29813171317647E-01 -3.19169955927845E-01 -1.52076310246296E-01 -7.68404119996223E-01 - 0.18251753324686 -5.75655982473969E-01 2.60831586582446E-02 -5.45454929956397E-01 1.49959597997712E-01 -2.78189861981056E-01 7.77181375954076E-01 -9.45472433630982E-02 4.21076567592219E-01 6.81900267798532E-01 -5.00716150220164E-01 -5.18579774891412E-01 - 0.05798018549822 -3.95990894053454E-01 8.15815694399961E-01 3.72488259930840E-01 1.55145010033266E-01 -1.07819153490083E-01 3.20060190132246E-01 8.38231137129747E-01 2.34610403498795E-02 6.38261813853558E-01 6.02257409693284E-01 1.66627442138565E-02 - -Re DZVP-MOLOPT-PBE-GTH-q15 DZVP-MOLOPT-GGA-GTH-q15 - 1 - 2 0 3 6 3 2 2 1 - 3.50766368420562 1.88310263454117E-01 -7.74444156343640E-02 4.96074005014646E-01 5.97802193725369E-01 2.60986932080133E-02 -1.20706542899853E-01 -3.65808507898518E-02 -2.04386838104075E-01 - 3.26852244247913 2.52461282129628E-01 3.01446828134261E-01 -5.26839070735849E-01 -5.01514230815202E-01 3.59747854702507E-02 1.57252075297851E-01 2.35291590856090E-02 2.37404821347832E-01 - 1.15893250653853 -6.31935898306451E-01 -3.82833541550091E-01 1.88535325891092E-01 -4.26937001199844E-01 -5.35270305095437E-01 5.00218506352394E-01 -1.54507737715263E-01 -2.05468853143945E-01 - 0.48380284100589 -1.15199686647146E-01 -3.00557936784538E-01 6.73574167112463E-02 -3.46159271586216E-01 -7.11404039128262E-02 7.29813171317647E-01 -3.19169955927845E-01 -7.68404119996223E-01 - 0.18251753324686 -5.75655982473969E-01 2.60831586582446E-02 -5.45454929956397E-01 -2.78189861981056E-01 7.77181375954076E-01 4.21076567592219E-01 6.81900267798532E-01 -5.18579774891412E-01 - 0.05798018549822 -3.95990894053454E-01 8.15815694399961E-01 3.72488259930840E-01 -1.07819153490083E-01 3.20060190132246E-01 2.34610403498795E-02 6.38261813853558E-01 1.66627442138565E-02 - -############################################################################################################################# -# Osmium -############################################################################################################################# - -Os TZV2P-MOLOPT-PBE-GTH-q16 TZV2P-MOLOPT-GGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 2 - 3.44583669179052 5.23768829581665E-01 -3.66429314451391E-01 4.12719688172789E-02 4.58258859562460E-01 6.08826974606566E-01 -7.52201895388827E-02 3.68246770186814E-02 1.27421497953512E-01 9.42530472030484E-02 -1.40273439354708E-02 7.85856441209681E-03 1.33112914835046E-02 - 3.16893710719654 -4.90402750426747E-02 5.63187006641380E-01 9.54563600173661E-03 -4.35829688411235E-01 -5.12928688359407E-01 9.25303623437312E-02 -2.80847737452569E-02 -1.71202013178287E-01 -1.20926392688460E-01 4.74687133514540E-02 7.39542074736738E-03 -1.72982254350693E-02 - 1.22022737531185 -7.39233343944343E-01 -4.73883240653803E-01 1.62135463090282E-02 1.77398629948762E-02 -5.00829439394089E-01 -3.75971789642977E-01 2.08019684576407E-01 -4.52506757728089E-01 -2.75630251450522E-01 2.54216939012223E-01 -1.64461755410916E-01 1.51559979033017E-02 - 0.52225204932076 -2.14354689337893E-01 -2.49456301835631E-01 -9.51504073705281E-02 -1.23087397206143E-01 -3.26814654637972E-01 3.02927997994527E-02 -2.29721960836911E-01 -5.92289473749481E-01 -5.14082853132940E-01 6.16648809983821E-02 -8.18202432548429E-01 3.33201907442891E-02 - 0.20183063290334 -3.28478663111347E-01 4.82765573916797E-01 -3.40847574317607E-01 7.27043210924698E-01 -8.93075479319786E-02 8.80566800134767E-01 -1.73874450317675E-01 -6.06927712747862E-01 6.14794918466219E-01 -5.02781484818991E-01 -5.47801631660943E-01 5.01834563614527E-02 - 0.07083037538395 -1.51489810953389E-01 1.69391798513775E-01 9.34190535917796E-01 2.36631062394871E-01 -2.49016401419183E-02 2.60978400071071E-01 9.33583684364102E-01 -1.74708893699231E-01 5.08199924707226E-01 8.22394019779324E-01 5.73936707830378E-02 9.97830277271529E-01 - -Os TZVP-MOLOPT-PBE-GTH-q16 TZVP-MOLOPT-GGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 1 - 3.44583669179052 5.23768829581665E-01 -3.66429314451391E-01 4.12719688172789E-02 4.58258859562460E-01 6.08826974606566E-01 -7.52201895388827E-02 3.68246770186814E-02 1.27421497953512E-01 9.42530472030484E-02 -1.40273439354708E-02 7.85856441209681E-03 - 3.16893710719654 -4.90402750426747E-02 5.63187006641380E-01 9.54563600173661E-03 -4.35829688411235E-01 -5.12928688359407E-01 9.25303623437312E-02 -2.80847737452569E-02 -1.71202013178287E-01 -1.20926392688460E-01 4.74687133514540E-02 7.39542074736738E-03 - 1.22022737531185 -7.39233343944343E-01 -4.73883240653803E-01 1.62135463090282E-02 1.77398629948762E-02 -5.00829439394089E-01 -3.75971789642977E-01 2.08019684576407E-01 -4.52506757728089E-01 -2.75630251450522E-01 2.54216939012223E-01 -1.64461755410916E-01 - 0.52225204932076 -2.14354689337893E-01 -2.49456301835631E-01 -9.51504073705281E-02 -1.23087397206143E-01 -3.26814654637972E-01 3.02927997994527E-02 -2.29721960836911E-01 -5.92289473749481E-01 -5.14082853132940E-01 6.16648809983821E-02 -8.18202432548429E-01 - 0.20183063290334 -3.28478663111347E-01 4.82765573916797E-01 -3.40847574317607E-01 7.27043210924698E-01 -8.93075479319786E-02 8.80566800134767E-01 -1.73874450317675E-01 -6.06927712747862E-01 6.14794918466219E-01 -5.02781484818991E-01 -5.47801631660943E-01 - 0.07083037538395 -1.51489810953389E-01 1.69391798513775E-01 9.34190535917796E-01 2.36631062394871E-01 -2.49016401419183E-02 2.60978400071071E-01 9.33583684364102E-01 -1.74708893699231E-01 5.08199924707226E-01 8.22394019779324E-01 5.73936707830378E-02 - -Os DZVP-MOLOPT-PBE-GTH-q16 DZVP-MOLOPT-GGA-GTH-q16 - 1 - 2 0 3 6 3 2 2 1 - 3.44583669179052 5.23768829581665E-01 -3.66429314451391E-01 4.12719688172789E-02 6.08826974606566E-01 -7.52201895388827E-02 1.27421497953512E-01 9.42530472030484E-02 7.85856441209681E-03 - 3.16893710719654 -4.90402750426747E-02 5.63187006641380E-01 9.54563600173661E-03 -5.12928688359407E-01 9.25303623437312E-02 -1.71202013178287E-01 -1.20926392688460E-01 7.39542074736738E-03 - 1.22022737531185 -7.39233343944343E-01 -4.73883240653803E-01 1.62135463090282E-02 -5.00829439394089E-01 -3.75971789642977E-01 -4.52506757728089E-01 -2.75630251450522E-01 -1.64461755410916E-01 - 0.52225204932076 -2.14354689337893E-01 -2.49456301835631E-01 -9.51504073705281E-02 -3.26814654637972E-01 3.02927997994527E-02 -5.92289473749481E-01 -5.14082853132940E-01 -8.18202432548429E-01 - 0.20183063290334 -3.28478663111347E-01 4.82765573916797E-01 -3.40847574317607E-01 -8.93075479319786E-02 8.80566800134767E-01 -6.06927712747862E-01 6.14794918466219E-01 -5.47801631660943E-01 - 0.07083037538395 -1.51489810953389E-01 1.69391798513775E-01 9.34190535917796E-01 -2.49016401419183E-02 2.60978400071071E-01 -1.74708893699231E-01 5.08199924707226E-01 5.73936707830378E-02 - -############################################################################################################################# -# Iridium -############################################################################################################################# - -Ir TZV2P-MOLOPT-PBE-GTH-q17 TZV2P-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 7 4 3 3 2 - 4.82116936255943 -2.04302807141968E-01 -6.15348779397523E-02 1.24350126605703E-01 -4.04282043363032E-02 3.85203144906561E-02 -3.62175577250447E-02 5.11836031408121E-02 1.31332215434827E-02 -2.73636296232612E-02 4.37730288101710E-02 8.06544678517097E-03 -2.53291442569125E-02 - 3.91885845524182 4.11646670229642E-01 4.22600688618870E-01 -3.94585479039407E-01 2.49477587289272E-01 2.34632822853387E-01 8.42904884936875E-02 -4.08189342719068E-02 -2.41923175801776E-02 4.50404901144139E-02 -5.67691783274239E-02 -2.20235152548586E-02 5.35608961695181E-02 - 1.67227997140836 -1.93932918340296E-01 -3.48361861827893E-01 2.92146105500411E-01 -4.31271612224726E-01 -5.60841081804003E-01 -2.38890519104021E-01 5.43039024827813E-02 -3.49071317403330E-01 3.82349137957826E-02 -1.03734455095781E-01 5.30339919060089E-02 -2.06356052939045E-01 - 0.84345110152805 -6.67860736472916E-01 5.84883788826621E-02 8.13601962597708E-02 6.73713905582209E-01 -6.05419957245523E-01 -4.17494464812853E-01 9.38181666484399E-02 -6.52568676622651E-01 3.94046103038140E-01 -5.12436246538517E-01 3.76858368182389E-01 -7.48978834650283E-01 - 0.39650730411043 2.81870184808124E-01 -1.55053326449633E-01 4.20192877396090E-01 4.31249568624768E-01 -4.25426624329834E-01 4.52487660016881E-01 -4.74609986913883E-01 -6.15698137603783E-01 -1.19671253118472E-01 7.64632304566445E-01 8.52283232175575E-01 8.49818912834996E-02 - 0.16333120617471 3.95296385776779E-01 -7.07204852487408E-01 -4.19067008951289E-02 3.31915591118184E-01 -2.80600680485097E-01 7.34655575482046E-01 2.26842440634594E-01 -2.69021304255233E-01 -7.54710655182315E-01 -3.66798709306724E-01 3.56534247645731E-01 6.15031851564577E-01 - 0.05779255468451 -2.63532555963548E-01 -4.10688448961552E-01 -7.47363560427977E-01 -9.83430639831072E-03 -5.16045110795594E-02 1.25495803676300E-01 8.40982258198614E-01 9.43022413845501E-03 -5.06536241746743E-01 -4.80164978381356E-02 -3.33421922710844E-02 -8.63217772580052E-02 - -Ir TZVP-MOLOPT-PBE-GTH-q17 TZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 7 4 3 3 1 - 4.82116936255943 -2.04302807141968E-01 -6.15348779397523E-02 1.24350126605703E-01 -4.04282043363032E-02 3.85203144906561E-02 -3.62175577250447E-02 5.11836031408121E-02 1.31332215434827E-02 -2.73636296232612E-02 4.37730288101710E-02 8.06544678517097E-03 - 3.91885845524182 4.11646670229642E-01 4.22600688618870E-01 -3.94585479039407E-01 2.49477587289272E-01 2.34632822853387E-01 8.42904884936875E-02 -4.08189342719068E-02 -2.41923175801776E-02 4.50404901144139E-02 -5.67691783274239E-02 -2.20235152548586E-02 - 1.67227997140836 -1.93932918340296E-01 -3.48361861827893E-01 2.92146105500411E-01 -4.31271612224726E-01 -5.60841081804003E-01 -2.38890519104021E-01 5.43039024827813E-02 -3.49071317403330E-01 3.82349137957826E-02 -1.03734455095781E-01 5.30339919060089E-02 - 0.84345110152805 -6.67860736472916E-01 5.84883788826621E-02 8.13601962597708E-02 6.73713905582209E-01 -6.05419957245523E-01 -4.17494464812853E-01 9.38181666484399E-02 -6.52568676622651E-01 3.94046103038140E-01 -5.12436246538517E-01 3.76858368182389E-01 - 0.39650730411043 2.81870184808124E-01 -1.55053326449633E-01 4.20192877396090E-01 4.31249568624768E-01 -4.25426624329834E-01 4.52487660016881E-01 -4.74609986913883E-01 -6.15698137603783E-01 -1.19671253118472E-01 7.64632304566445E-01 8.52283232175575E-01 - 0.16333120617471 3.95296385776779E-01 -7.07204852487408E-01 -4.19067008951289E-02 3.31915591118184E-01 -2.80600680485097E-01 7.34655575482046E-01 2.26842440634594E-01 -2.69021304255233E-01 -7.54710655182315E-01 -3.66798709306724E-01 3.56534247645731E-01 - 0.05779255468451 -2.63532555963548E-01 -4.10688448961552E-01 -7.47363560427977E-01 -9.83430639831072E-03 -5.16045110795594E-02 1.25495803676300E-01 8.40982258198614E-01 9.43022413845501E-03 -5.06536241746743E-01 -4.80164978381356E-02 -3.33421922710844E-02 - -Ir DZVP-MOLOPT-PBE-GTH-q17 DZVP-MOLOPT-GGA-GTH-q17 - 1 - 2 0 3 7 3 2 2 1 - 4.82116936255943 -2.04302807141968E-01 -6.15348779397523E-02 1.24350126605703E-01 3.85203144906561E-02 -3.62175577250447E-02 1.31332215434827E-02 -2.73636296232612E-02 8.06544678517097E-03 - 3.91885845524182 4.11646670229642E-01 4.22600688618870E-01 -3.94585479039407E-01 2.34632822853387E-01 8.42904884936875E-02 -2.41923175801776E-02 4.50404901144139E-02 -2.20235152548586E-02 - 1.67227997140836 -1.93932918340296E-01 -3.48361861827893E-01 2.92146105500411E-01 -5.60841081804003E-01 -2.38890519104021E-01 -3.49071317403330E-01 3.82349137957826E-02 5.30339919060089E-02 - 0.84345110152805 -6.67860736472916E-01 5.84883788826621E-02 8.13601962597708E-02 -6.05419957245523E-01 -4.17494464812853E-01 -6.52568676622651E-01 3.94046103038140E-01 3.76858368182389E-01 - 0.39650730411043 2.81870184808124E-01 -1.55053326449633E-01 4.20192877396090E-01 -4.25426624329834E-01 4.52487660016881E-01 -6.15698137603783E-01 -1.19671253118472E-01 8.52283232175575E-01 - 0.16333120617471 3.95296385776779E-01 -7.07204852487408E-01 -4.19067008951289E-02 -2.80600680485097E-01 7.34655575482046E-01 -2.69021304255233E-01 -7.54710655182315E-01 3.56534247645731E-01 - 0.05779255468451 -2.63532555963548E-01 -4.10688448961552E-01 -7.47363560427977E-01 -5.16045110795594E-02 1.25495803676300E-01 9.43022413845501E-03 -5.06536241746743E-01 -3.33421922710844E-02 - -############################################################################################################################# -# Platin -############################################################################################################################# - -Pt TZV2P-MOLOPT-PBE-GTH-q18 TZV2P-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 2 - 5.86505335913478 -6.26426401446764E-01 -1.61454432320274E-01 -1.34685204889659E-01 -5.71804134321850E-02 -4.78008092373401E-01 -2.30598943253617E-02 -8.99035837892795E-02 -3.53850228184634E-02 1.98363510705042E-02 -3.69178455951888E-02 1.54080796347981E-02 7.31691728311921E-03 - 5.60933950365219 6.96154907506981E-01 2.17233221303348E-01 1.20832162596810E-01 1.04380856340403E-01 6.01199104511020E-01 1.92595140979120E-02 1.29314727230711E-01 -1.95477635767342E-02 2.49313697652521E-02 3.99994480644708E-02 -1.37455740020995E-02 2.10105859615273E-03 - 1.43535083975625 -1.11202624727065E-01 -1.74075882704571E-01 1.77821924201531E-01 5.84093391382782E-01 -5.17076942797382E-01 -2.64163778200598E-01 2.41082801606259E-01 5.57700007513400E-01 -2.50119615888103E-01 1.75223339441093E-01 -9.78802544148614E-02 -5.48915613043076E-03 - 0.58463699005263 1.83752720335137E-02 -3.47582652934313E-01 2.40732673316858E-01 6.51145533511290E-01 -2.93538274543221E-01 -2.18232266280377E-01 -4.87086016812971E-02 5.07708968519914E-01 -5.29929666073857E-01 2.98675249607609E-01 -6.87853640580679E-01 -1.29253299405644E-01 - 0.23544009070827 -1.48692548782657E-02 4.05636146193951E-01 -7.93996825649258E-01 4.46071422986088E-01 -1.99610832559096E-01 7.83943998209917E-01 -4.82540588994567E-01 5.42980306771048E-01 2.29712878121489E-01 -7.94951881719260E-01 -6.82442537572319E-01 -1.91169054369616E-01 - 0.07839547230665 -3.31713037451462E-01 7.81719513116436E-01 4.97248095215953E-01 1.47308272258527E-01 -1.29190295654337E-01 5.16837785288558E-01 8.25745833660575E-01 3.67070124720198E-01 7.76422350506357E-01 4.95155025390129E-01 -2.26103202376175E-01 9.72964487884016E-01 - -Pt TZVP-MOLOPT-PBE-GTH-q18 TZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 1 - 5.86505335913478 -6.26426401446764E-01 -1.61454432320274E-01 -1.34685204889659E-01 -5.71804134321850E-02 -4.78008092373401E-01 -2.30598943253617E-02 -8.99035837892795E-02 -3.53850228184634E-02 1.98363510705042E-02 -3.69178455951888E-02 1.54080796347981E-02 - 5.60933950365219 6.96154907506981E-01 2.17233221303348E-01 1.20832162596810E-01 1.04380856340403E-01 6.01199104511020E-01 1.92595140979120E-02 1.29314727230711E-01 -1.95477635767342E-02 2.49313697652521E-02 3.99994480644708E-02 -1.37455740020995E-02 - 1.43535083975625 -1.11202624727065E-01 -1.74075882704571E-01 1.77821924201531E-01 5.84093391382782E-01 -5.17076942797382E-01 -2.64163778200598E-01 2.41082801606259E-01 5.57700007513400E-01 -2.50119615888103E-01 1.75223339441093E-01 -9.78802544148614E-02 - 0.58463699005263 1.83752720335137E-02 -3.47582652934313E-01 2.40732673316858E-01 6.51145533511290E-01 -2.93538274543221E-01 -2.18232266280377E-01 -4.87086016812971E-02 5.07708968519914E-01 -5.29929666073857E-01 2.98675249607609E-01 -6.87853640580679E-01 - 0.23544009070827 -1.48692548782657E-02 4.05636146193951E-01 -7.93996825649258E-01 4.46071422986088E-01 -1.99610832559096E-01 7.83943998209917E-01 -4.82540588994567E-01 5.42980306771048E-01 2.29712878121489E-01 -7.94951881719260E-01 -6.82442537572319E-01 - 0.07839547230665 -3.31713037451462E-01 7.81719513116436E-01 4.97248095215953E-01 1.47308272258527E-01 -1.29190295654337E-01 5.16837785288558E-01 8.25745833660575E-01 3.67070124720198E-01 7.76422350506357E-01 4.95155025390129E-01 -2.26103202376175E-01 - -Pt DZVP-MOLOPT-PBE-GTH-q18 DZVP-MOLOPT-GGA-GTH-q18 - 1 - 2 0 3 6 3 2 2 1 - 5.86505335913478 -6.26426401446764E-01 -1.61454432320274E-01 -1.34685204889659E-01 -4.78008092373401E-01 -2.30598943253617E-02 -3.53850228184634E-02 1.98363510705042E-02 1.54080796347981E-02 - 5.60933950365219 6.96154907506981E-01 2.17233221303348E-01 1.20832162596810E-01 6.01199104511020E-01 1.92595140979120E-02 -1.95477635767342E-02 2.49313697652521E-02 -1.37455740020995E-02 - 1.43535083975625 -1.11202624727065E-01 -1.74075882704571E-01 1.77821924201531E-01 -5.17076942797382E-01 -2.64163778200598E-01 5.57700007513400E-01 -2.50119615888103E-01 -9.78802544148614E-02 - 0.58463699005263 1.83752720335137E-02 -3.47582652934313E-01 2.40732673316858E-01 -2.93538274543221E-01 -2.18232266280377E-01 5.07708968519914E-01 -5.29929666073857E-01 -6.87853640580679E-01 - 0.23544009070827 -1.48692548782657E-02 4.05636146193951E-01 -7.93996825649258E-01 -1.99610832559096E-01 7.83943998209917E-01 5.42980306771048E-01 2.29712878121489E-01 -6.82442537572319E-01 - 0.07839547230665 -3.31713037451462E-01 7.81719513116436E-01 4.97248095215953E-01 -1.29190295654337E-01 5.16837785288558E-01 3.67070124720198E-01 7.76422350506357E-01 -2.26103202376175E-01 - -############################################################################################################################# -# Gold -############################################################################################################################# - -Au TZV2P-MOLOPT-PBE-GTH-q11 TZV2P-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 3 3 3 2 - 8.45180674891466 4.49480536366289E-04 -1.18681245842361E-03 3.51102292635410E-02 -7.14305301238073E-01 3.86133664010212E-01 4.36806654851390E-01 5.35359854744931E-03 -2.39414016059889E-03 -8.32029637188982E-04 -6.64461158470394E-04 2.71381235138934E-03 - 1.62729673101280 1.18063459305095E-01 -1.68560092913545E-01 -4.93687810446780E-01 -2.06390912479314E-01 3.11288141581946E-01 -1.89489665059062E-01 -4.17282234188154E-01 1.08631973751453E-01 -8.53944702901060E-03 -6.40540537535713E-03 -5.42140389636505E-02 - 0.89077302983562 -3.42907514565672E-01 5.53870915087249E-01 3.49307208928622E-01 1.07258077424346E-01 -5.87505377522867E-01 5.55929206552366E-01 -6.09841217957225E-01 1.91863758513445E-01 7.07944683807352E-01 -1.62254053814270E-02 1.43688104829099E-01 - 0.38343520244710 -5.52923313920115E-02 -2.23550626169224E-01 7.28685024586715E-01 8.70276884401491E-03 1.92884355540057E-01 2.35231734737276E-01 -6.05652574371161E-01 6.84126013948283E-02 -6.77372088218203E-01 9.36046204091978E-01 -6.10052946229273E-02 - 0.15003763975384 4.26658631066639E-01 -5.73414898460969E-01 3.00202349654120E-01 6.29963993592736E-01 5.92955236501258E-01 1.40398686111090E-01 -2.86771576312828E-01 -5.08362547370826E-01 -1.04069313898629E-01 3.00677802120512E-01 6.46973194295980E-01 - 0.05109445056308 8.26668267580251E-01 5.34821061417670E-01 1.09182304486699E-01 1.96814789300791E-01 1.41554338343460E-01 6.23851400836907E-01 -6.99112799956082E-02 -8.29619730323410E-01 1.70520797111698E-01 1.81949522149775E-01 -7.44386486727705E-01 - -Au TZVP-MOLOPT-PBE-GTH-q11 TZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 3 3 3 1 - 8.45180674891466 4.49480536366289E-04 -1.18681245842361E-03 3.51102292635410E-02 -7.14305301238073E-01 3.86133664010212E-01 4.36806654851390E-01 5.35359854744931E-03 -2.39414016059889E-03 -8.32029637188982E-04 -6.64461158470394E-04 - 1.62729673101280 1.18063459305095E-01 -1.68560092913545E-01 -4.93687810446780E-01 -2.06390912479314E-01 3.11288141581946E-01 -1.89489665059062E-01 -4.17282234188154E-01 1.08631973751453E-01 -8.53944702901060E-03 -6.40540537535713E-03 - 0.89077302983562 -3.42907514565672E-01 5.53870915087249E-01 3.49307208928622E-01 1.07258077424346E-01 -5.87505377522867E-01 5.55929206552366E-01 -6.09841217957225E-01 1.91863758513445E-01 7.07944683807352E-01 -1.62254053814270E-02 - 0.38343520244710 -5.52923313920115E-02 -2.23550626169224E-01 7.28685024586715E-01 8.70276884401491E-03 1.92884355540057E-01 2.35231734737276E-01 -6.05652574371161E-01 6.84126013948283E-02 -6.77372088218203E-01 9.36046204091978E-01 - 0.15003763975384 4.26658631066639E-01 -5.73414898460969E-01 3.00202349654120E-01 6.29963993592736E-01 5.92955236501258E-01 1.40398686111090E-01 -2.86771576312828E-01 -5.08362547370826E-01 -1.04069313898629E-01 3.00677802120512E-01 - 0.05109445056308 8.26668267580251E-01 5.34821061417670E-01 1.09182304486699E-01 1.96814789300791E-01 1.41554338343460E-01 6.23851400836907E-01 -6.99112799956082E-02 -8.29619730323410E-01 1.70520797111698E-01 1.81949522149775E-01 - -Au DZVP-MOLOPT-PBE-GTH-q11 DZVP-MOLOPT-GGA-GTH-q11 - 1 - 2 0 3 6 2 2 2 1 - 8.45180674891466 4.49480536366289E-04 -1.18681245842361E-03 -7.14305301238073E-01 3.86133664010212E-01 5.35359854744931E-03 -2.39414016059889E-03 -6.64461158470394E-04 - 1.62729673101280 1.18063459305095E-01 -1.68560092913545E-01 -2.06390912479314E-01 3.11288141581946E-01 -4.17282234188154E-01 1.08631973751453E-01 -6.40540537535713E-03 - 0.89077302983562 -3.42907514565672E-01 5.53870915087249E-01 1.07258077424346E-01 -5.87505377522867E-01 -6.09841217957225E-01 1.91863758513445E-01 -1.62254053814270E-02 - 0.38343520244710 -5.52923313920115E-02 -2.23550626169224E-01 8.70276884401491E-03 1.92884355540057E-01 -6.05652574371161E-01 6.84126013948283E-02 9.36046204091978E-01 - 0.15003763975384 4.26658631066639E-01 -5.73414898460969E-01 6.29963993592736E-01 5.92955236501258E-01 -2.86771576312828E-01 -5.08362547370826E-01 3.00677802120512E-01 - 0.05109445056308 8.26668267580251E-01 5.34821061417670E-01 1.96814789300791E-01 1.41554338343460E-01 -6.99112799956082E-02 -8.29619730323410E-01 1.81949522149775E-01 - -############################################################################################################################# - -Au TZV2P-MOLOPT-PBE-GTH-q19 TZV2P-MOLOPT-GGA-GTH-q19 - 1 - 2 0 3 7 4 3 3 2 - 8.63172511199541 -6.93302371453225E-02 -1.19771780977870E-01 1.72443766144259E-02 4.88180130337430E-01 -3.16194790128626E-03 6.23818266877512E-03 2.16039748637459E-01 4.48078805924646E-03 -1.81234336163662E-03 8.29991312943877E-03 -2.12285673977755E-03 -3.80545319459332E-04 - 4.52941013741926 4.04711543975925E-01 5.37542637436244E-01 2.48562468794613E-02 6.76057750671545E-01 2.60227011006330E-01 -6.56034881391778E-02 8.30824920164402E-01 1.04507038733000E-01 -2.73831038823232E-02 -2.05729948048995E-02 4.28430726741023E-04 1.91692390015181E-03 - 1.89466494117570 -3.83901393919500E-01 -4.58947651863195E-01 -4.35822019849226E-02 3.93522877186232E-01 -5.81677221727355E-01 2.87136055819219E-01 -1.73779215909106E-01 -4.20385072522370E-01 1.19845671961023E-01 1.51571994821763E-01 3.91240996473125E-02 -7.82279974284880E-03 - 0.88919571355403 -4.17544619880731E-01 -8.94496394392860E-02 -4.46778666340584E-01 3.28453446802045E-01 -4.74992352829519E-01 5.59032033310935E-01 4.03032555589518E-01 -6.20539673406395E-01 2.87604489716584E-01 5.76897317472035E-01 1.85371847496835E-01 -7.07193448895093E-03 - 0.37751096759920 -7.97917992123964E-02 -9.84911509576157E-02 2.58199969441625E-01 3.28488488144017E-03 -3.83537953734267E-01 -2.91971525986091E-01 2.35063405009574E-01 -5.70496432177228E-01 4.22844767574340E-03 -7.18086434647841E-01 9.12945630454455E-01 -4.03891683203714E-02 - 0.14774717219976 3.01113186702101E-01 -5.08724656021889E-01 6.19895851950841E-01 2.03685318041845E-01 -4.50445336542644E-01 -6.88120938486141E-01 9.95153606287288E-02 -2.97211090068583E-01 -4.64259690809448E-01 -1.70471785139305E-01 3.25930998994809E-01 -3.33328269801428E-01 - 0.05112828133441 6.42372331376337E-01 -4.57785065081172E-01 -5.88758118376135E-01 -1.96381582918555E-02 -1.35290118403082E-01 -2.04781690177842E-01 -7.25548821218561E-02 -1.16036609464305E-01 -8.28620910404844E-01 3.14665730025202E-01 1.56208682976125E-01 9.41884256035933E-01 - -Au TZVP-MOLOPT-PBE-GTH-q19 TZVP-MOLOPT-GGA-GTH-q19 - 1 - 2 0 3 7 4 3 3 1 - 8.63172511199541 -6.93302371453225E-02 -1.19771780977870E-01 1.72443766144259E-02 4.88180130337430E-01 -3.16194790128626E-03 6.23818266877512E-03 2.16039748637459E-01 4.48078805924646E-03 -1.81234336163662E-03 8.29991312943877E-03 -2.12285673977755E-03 - 4.52941013741926 4.04711543975925E-01 5.37542637436244E-01 2.48562468794613E-02 6.76057750671545E-01 2.60227011006330E-01 -6.56034881391778E-02 8.30824920164402E-01 1.04507038733000E-01 -2.73831038823232E-02 -2.05729948048995E-02 4.28430726741023E-04 - 1.89466494117570 -3.83901393919500E-01 -4.58947651863195E-01 -4.35822019849226E-02 3.93522877186232E-01 -5.81677221727355E-01 2.87136055819219E-01 -1.73779215909106E-01 -4.20385072522370E-01 1.19845671961023E-01 1.51571994821763E-01 3.91240996473125E-02 - 0.88919571355403 -4.17544619880731E-01 -8.94496394392860E-02 -4.46778666340584E-01 3.28453446802045E-01 -4.74992352829519E-01 5.59032033310935E-01 4.03032555589518E-01 -6.20539673406395E-01 2.87604489716584E-01 5.76897317472035E-01 1.85371847496835E-01 - 0.37751096759920 -7.97917992123964E-02 -9.84911509576157E-02 2.58199969441625E-01 3.28488488144017E-03 -3.83537953734267E-01 -2.91971525986091E-01 2.35063405009574E-01 -5.70496432177228E-01 4.22844767574340E-03 -7.18086434647841E-01 9.12945630454455E-01 - 0.14774717219976 3.01113186702101E-01 -5.08724656021889E-01 6.19895851950841E-01 2.03685318041845E-01 -4.50445336542644E-01 -6.88120938486141E-01 9.95153606287288E-02 -2.97211090068583E-01 -4.64259690809448E-01 -1.70471785139305E-01 3.25930998994809E-01 - 0.05112828133441 6.42372331376337E-01 -4.57785065081172E-01 -5.88758118376135E-01 -1.96381582918555E-02 -1.35290118403082E-01 -2.04781690177842E-01 -7.25548821218561E-02 -1.16036609464305E-01 -8.28620910404844E-01 3.14665730025202E-01 1.56208682976125E-01 - -Au DZVP-MOLOPT-PBE-GTH-q19 DZVP-MOLOPT-GGA-GTH-q19 - 1 - 2 0 3 7 3 2 2 1 - 8.63172511199541 -6.93302371453225E-02 -1.19771780977870E-01 1.72443766144259E-02 -3.16194790128626E-03 6.23818266877512E-03 4.48078805924646E-03 -1.81234336163662E-03 -2.12285673977755E-03 - 4.52941013741926 4.04711543975925E-01 5.37542637436244E-01 2.48562468794613E-02 2.60227011006330E-01 -6.56034881391778E-02 1.04507038733000E-01 -2.73831038823232E-02 4.28430726741023E-04 - 1.89466494117570 -3.83901393919500E-01 -4.58947651863195E-01 -4.35822019849226E-02 -5.81677221727355E-01 2.87136055819219E-01 -4.20385072522370E-01 1.19845671961023E-01 3.91240996473125E-02 - 0.88919571355403 -4.17544619880731E-01 -8.94496394392860E-02 -4.46778666340584E-01 -4.74992352829519E-01 5.59032033310935E-01 -6.20539673406395E-01 2.87604489716584E-01 1.85371847496835E-01 - 0.37751096759920 -7.97917992123964E-02 -9.84911509576157E-02 2.58199969441625E-01 -3.83537953734267E-01 -2.91971525986091E-01 -5.70496432177228E-01 4.22844767574340E-03 9.12945630454455E-01 - 0.14774717219976 3.01113186702101E-01 -5.08724656021889E-01 6.19895851950841E-01 -4.50445336542644E-01 -6.88120938486141E-01 -2.97211090068583E-01 -4.64259690809448E-01 3.25930998994809E-01 - 0.05112828133441 6.42372331376337E-01 -4.57785065081172E-01 -5.88758118376135E-01 -1.35290118403082E-01 -2.04781690177842E-01 -1.16036609464305E-01 -8.28620910404844E-01 1.56208682976125E-01 - -############################################################################################################################# -# Mercury -############################################################################################################################# - -Hg TZV2P-MOLOPT-PBE-GTH-q12 TZV2P-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 2 - 3.00212418041577 8.53484433783394E-03 8.59132039906249E-02 1.14683564924205E-01 -3.41114916255533E-02 -2.69796878670415E-02 7.43499275709276E-02 -1.01928691694004E-01 -3.79375100466519E-02 -5.37239278192030E-04 1.28922207837923E-02 -9.18071238314144E-02 - 1.98269569630024 -1.31376590265019E-01 -2.21853661278409E-02 -2.51257929925573E-01 1.21838540880833E-01 4.95867316317673E-02 -1.33037173250892E-01 4.85523858673093E-01 5.80359932116434E-02 -4.90514492018203E-04 -1.80733078729901E-02 -3.93330966446393E-01 - 0.93528039655682 4.78794403463093E-01 -3.58178024048629E-01 4.33532136938059E-01 -3.63113040636992E-01 -1.78377522277581E-02 3.83557658672382E-01 6.53000661591601E-01 -4.45276106859273E-01 4.92276452466925E-01 -2.56064598141622E-02 -6.69627464349944E-01 - 0.41814641101230 -1.58090554348317E-02 4.54101282452156E-02 -7.65100497996285E-01 5.67483785902988E-02 8.13734584785847E-02 -8.77699058951682E-01 5.26765624332608E-01 3.98958928107557E-01 -4.31243986945431E-01 -7.49601818306716E-01 1.17423588755869E-01 - 0.18096910860525 -6.64495356244163E-01 4.35186155618085E-01 3.87733343118340E-01 8.90772293749150E-01 -2.73163358705466E-01 1.94620948088734E-01 2.18502884255688E-01 4.95408566154531E-02 -5.44397600537294E-01 -5.61923101337359E-01 2.34658062356989E-01 - 0.06847238884278 -5.58228682952685E-01 -8.19991563499018E-01 -7.14852626932491E-03 2.35467700610335E-01 9.56689712916430E-01 1.46368609195225E-01 4.73468797609009E-02 7.97056606956322E-01 5.24712532124702E-01 3.48124974077191E-01 5.65339328554957E-01 - -Hg TZVP-MOLOPT-PBE-GTH-q12 TZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 1 - 3.00212418041577 8.53484433783394E-03 8.59132039906249E-02 1.14683564924205E-01 -3.41114916255533E-02 -2.69796878670415E-02 7.43499275709276E-02 -1.01928691694004E-01 -3.79375100466519E-02 -5.37239278192030E-04 1.28922207837923E-02 - 1.98269569630024 -1.31376590265019E-01 -2.21853661278409E-02 -2.51257929925573E-01 1.21838540880833E-01 4.95867316317673E-02 -1.33037173250892E-01 4.85523858673093E-01 5.80359932116434E-02 -4.90514492018203E-04 -1.80733078729901E-02 - 0.93528039655682 4.78794403463093E-01 -3.58178024048629E-01 4.33532136938059E-01 -3.63113040636992E-01 -1.78377522277581E-02 3.83557658672382E-01 6.53000661591601E-01 -4.45276106859273E-01 4.92276452466925E-01 -2.56064598141622E-02 - 0.41814641101230 -1.58090554348317E-02 4.54101282452156E-02 -7.65100497996285E-01 5.67483785902988E-02 8.13734584785847E-02 -8.77699058951682E-01 5.26765624332608E-01 3.98958928107557E-01 -4.31243986945431E-01 -7.49601818306716E-01 - 0.18096910860525 -6.64495356244163E-01 4.35186155618085E-01 3.87733343118340E-01 8.90772293749150E-01 -2.73163358705466E-01 1.94620948088734E-01 2.18502884255688E-01 4.95408566154531E-02 -5.44397600537294E-01 -5.61923101337359E-01 - 0.06847238884278 -5.58228682952685E-01 -8.19991563499018E-01 -7.14852626932491E-03 2.35467700610335E-01 9.56689712916430E-01 1.46368609195225E-01 4.73468797609009E-02 7.97056606956322E-01 5.24712532124702E-01 3.48124974077191E-01 - -Hg DZVP-MOLOPT-PBE-GTH-q12 DZVP-MOLOPT-GGA-GTH-q12 - 1 - 2 0 3 6 2 2 2 1 - 3.00212418041577 8.53484433783394E-03 8.59132039906249E-02 -3.41114916255533E-02 -2.69796878670415E-02 -1.01928691694004E-01 -3.79375100466519E-02 1.28922207837923E-02 - 1.98269569630024 -1.31376590265019E-01 -2.21853661278409E-02 1.21838540880833E-01 4.95867316317673E-02 4.85523858673093E-01 5.80359932116434E-02 -1.80733078729901E-02 - 0.93528039655682 4.78794403463093E-01 -3.58178024048629E-01 -3.63113040636992E-01 -1.78377522277581E-02 6.53000661591601E-01 -4.45276106859273E-01 -2.56064598141622E-02 - 0.41814641101230 -1.58090554348317E-02 4.54101282452156E-02 5.67483785902988E-02 8.13734584785847E-02 5.26765624332608E-01 3.98958928107557E-01 -7.49601818306716E-01 - 0.18096910860525 -6.64495356244163E-01 4.35186155618085E-01 8.90772293749150E-01 -2.73163358705466E-01 2.18502884255688E-01 4.95408566154531E-02 -5.61923101337359E-01 - 0.06847238884278 -5.58228682952685E-01 -8.19991563499018E-01 2.35467700610335E-01 9.56689712916430E-01 4.73468797609009E-02 7.97056606956322E-01 3.48124974077191E-01 - -############################################################################################################################# -# Thallium -############################################################################################################################# - -Tl TZV2P-MOLOPT-PBE-GTH-q13 TZV2P-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 2.49069689764632 -1.40199951276258E-01 -5.64910617731214E-02 8.12513166901981E-03 -1.18714646401503E-01 -1.41479891627812E-01 -3.09391698925485E-01 -4.66580614296684E-01 -1.40659841849686E-01 -1.23872420522454E-02 4.51292451862321E-02 3.43637930494675E-02 - 2.23415516409655 1.47352005917420E-01 -3.83355327959215E-02 8.71324146790863E-02 1.66922520339286E-01 2.36986581055051E-01 3.06064191829164E-01 7.16498588388083E-01 1.75272024736200E-01 3.88506227284182E-02 -6.51232434719759E-02 -2.55843157717956E-02 - 0.84755238733953 1.35574536709038E-01 6.23626210450517E-01 -4.52323673758127E-01 -1.68287312800698E-01 -3.74329957071359E-01 8.02747825980234E-02 4.70474876290691E-01 -1.91824291131742E-01 2.96419882277675E-01 1.08460820890057E-01 -1.11157596198489E-01 - 0.33906997054508 2.78826025606207E-02 -5.51963694520951E-01 2.99353288650444E-01 1.11015475309002E-01 5.13593603836149E-01 6.25849026474597E-01 1.07401718623534E-01 4.87705155579567E-01 -6.59748824178815E-01 8.80382174518508E-01 -2.77589779618851E-01 - 0.13414375553043 -7.14029433574086E-01 -3.13840017070278E-01 -5.95674222402767E-01 6.40925245644313E-01 3.94849171581182E-01 -5.64494463928164E-01 -7.11608268341344E-02 4.42023556104493E-01 -1.97414886402695E-01 3.32445543193022E-01 -1.21222651420533E-01 - 0.04638396472033 -6.55465814115956E-01 4.50854766105710E-01 5.85922390803190E-01 7.11767854726076E-01 -6.03335417246515E-01 3.06294699023762E-01 -1.76030399478797E-01 6.92428209013287E-01 6.60478077122719E-01 3.10428336853493E-01 9.45546161937560E-01 - -Tl TZVP-MOLOPT-PBE-GTH-q13 TZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 2.49069689764632 -1.40199951276258E-01 -5.64910617731214E-02 8.12513166901981E-03 -1.18714646401503E-01 -1.41479891627812E-01 -3.09391698925485E-01 -4.66580614296684E-01 -1.40659841849686E-01 -1.23872420522454E-02 4.51292451862321E-02 - 2.23415516409655 1.47352005917420E-01 -3.83355327959215E-02 8.71324146790863E-02 1.66922520339286E-01 2.36986581055051E-01 3.06064191829164E-01 7.16498588388083E-01 1.75272024736200E-01 3.88506227284182E-02 -6.51232434719759E-02 - 0.84755238733953 1.35574536709038E-01 6.23626210450517E-01 -4.52323673758127E-01 -1.68287312800698E-01 -3.74329957071359E-01 8.02747825980234E-02 4.70474876290691E-01 -1.91824291131742E-01 2.96419882277675E-01 1.08460820890057E-01 - 0.33906997054508 2.78826025606207E-02 -5.51963694520951E-01 2.99353288650444E-01 1.11015475309002E-01 5.13593603836149E-01 6.25849026474597E-01 1.07401718623534E-01 4.87705155579567E-01 -6.59748824178815E-01 8.80382174518508E-01 - 0.13414375553043 -7.14029433574086E-01 -3.13840017070278E-01 -5.95674222402767E-01 6.40925245644313E-01 3.94849171581182E-01 -5.64494463928164E-01 -7.11608268341344E-02 4.42023556104493E-01 -1.97414886402695E-01 3.32445543193022E-01 - 0.04638396472033 -6.55465814115956E-01 4.50854766105710E-01 5.85922390803190E-01 7.11767854726076E-01 -6.03335417246515E-01 3.06294699023762E-01 -1.76030399478797E-01 6.92428209013287E-01 6.60478077122719E-01 3.10428336853493E-01 - -Tl DZVP-MOLOPT-PBE-GTH-q13 DZVP-MOLOPT-GGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.49069689764632 -1.40199951276258E-01 -5.64910617731214E-02 -1.18714646401503E-01 -1.41479891627812E-01 -4.66580614296684E-01 -1.40659841849686E-01 4.51292451862321E-02 - 2.23415516409655 1.47352005917420E-01 -3.83355327959215E-02 1.66922520339286E-01 2.36986581055051E-01 7.16498588388083E-01 1.75272024736200E-01 -6.51232434719759E-02 - 0.84755238733953 1.35574536709038E-01 6.23626210450517E-01 -1.68287312800698E-01 -3.74329957071359E-01 4.70474876290691E-01 -1.91824291131742E-01 1.08460820890057E-01 - 0.33906997054508 2.78826025606207E-02 -5.51963694520951E-01 1.11015475309002E-01 5.13593603836149E-01 1.07401718623534E-01 4.87705155579567E-01 8.80382174518508E-01 - 0.13414375553043 -7.14029433574086E-01 -3.13840017070278E-01 6.40925245644313E-01 3.94849171581182E-01 -7.11608268341344E-02 4.42023556104493E-01 3.32445543193022E-01 - 0.04638396472033 -6.55465814115956E-01 4.50854766105710E-01 7.11767854726076E-01 -6.03335417246515E-01 -1.76030399478797E-01 6.92428209013287E-01 3.10428336853493E-01 - -############################################################################################################################# -# Lead -############################################################################################################################# - -Pb TZV2P-MOLOPT-PBE-GTH-q4 TZV2P-MOLOPT-GGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.16627856611620 -1.77476801903761E-01 -2.73528660475618E-01 -9.41166315351308E-01 1.69006573366482E-01 6.39988356625319E-02 -9.16186647555059E-01 2.20149856340426E-01 -4.79902949536910E-01 -4.46877682327877E-01 - 0.97368577457399 2.91688770012598E-01 5.58231728023940E-01 -2.85418475432241E-01 -2.85001941804447E-01 1.44000961303469E-01 -3.81230411798787E-01 -3.47981147276585E-01 7.67278520315335E-01 6.33229675172210E-01 - 0.20479516516504 -2.81109604087220E-01 -6.48717245917228E-01 1.76921272277500E-01 5.23456038469080E-01 -8.03386352271818E-01 -6.72204437553327E-02 3.86434669217848E-01 6.71878395709682E-02 6.30545126219896E-01 - 0.06690336482909 -8.96881841004977E-01 4.39004948235652E-01 3.79621409523795E-02 7.84986908882480E-01 5.74228387630653E-01 1.03666831257086E-01 8.25294740271531E-01 4.20074547553491E-01 -4.16336320646961E-02 - -Pb TZVP-MOLOPT-PBE-GTH-q4 TZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.16627856611620 -1.77476801903761E-01 -2.73528660475618E-01 -9.41166315351308E-01 1.69006573366482E-01 6.39988356625319E-02 -9.16186647555059E-01 2.20149856340426E-01 - 0.97368577457399 2.91688770012598E-01 5.58231728023940E-01 -2.85418475432241E-01 -2.85001941804447E-01 1.44000961303469E-01 -3.81230411798787E-01 -3.47981147276585E-01 - 0.20479516516504 -2.81109604087220E-01 -6.48717245917228E-01 1.76921272277500E-01 5.23456038469080E-01 -8.03386352271818E-01 -6.72204437553327E-02 3.86434669217848E-01 - 0.06690336482909 -8.96881841004977E-01 4.39004948235652E-01 3.79621409523795E-02 7.84986908882480E-01 5.74228387630653E-01 1.03666831257086E-01 8.25294740271531E-01 - -Pb DZVP-MOLOPT-PBE-GTH-q4 DZVP-MOLOPT-GGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.16627856611620 -1.77476801903761E-01 -2.73528660475618E-01 1.69006573366482E-01 6.39988356625319E-02 2.20149856340426E-01 - 0.97368577457399 2.91688770012598E-01 5.58231728023940E-01 -2.85001941804447E-01 1.44000961303469E-01 -3.47981147276585E-01 - 0.20479516516504 -2.81109604087220E-01 -6.48717245917228E-01 5.23456038469080E-01 -8.03386352271818E-01 3.86434669217848E-01 - 0.06690336482909 -8.96881841004977E-01 4.39004948235652E-01 7.84986908882480E-01 5.74228387630653E-01 8.25294740271531E-01 - -############################################################################################################################# -# Bismut -############################################################################################################################# - -Bi TZV2P-MOLOPT-PBE-GTH-q5 TZV2P-MOLOPT-GGA-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 1.47627858007351 -2.82187561552636E-01 9.60204183123901E-02 -2.54760844466001E-01 -1.14745807427105E-01 8.75832102813792E-02 -1.74962913791965E-01 -1.62682616587558E-01 -5.46612550804368E-02 -1.42751601191757E-01 - 1.11285205915831 5.78010547870005E-01 -2.59012653523619E-01 2.95284197759536E-01 3.01653330805259E-01 -2.28285985628545E-01 3.02331543979161E-01 3.22673920229910E-01 1.54930200633525E-01 2.05740879467544E-01 - 0.24498427085242 -6.90552297857776E-01 1.83595353934608E-01 2.78806544455374E-01 -7.65332593955242E-01 4.83602369795683E-01 1.72315499070456E-02 -7.45984888427603E-01 -5.38209099376028E-01 8.84410093507384E-01 - 0.10523110071853 2.93277635167467E-01 9.14667662092699E-01 2.65652244631354E-01 4.48069823333837E-01 7.89507883164356E-01 4.04642678939248E-01 -4.19788157363198E-01 6.68866991232678E-01 -2.58756999438647E-01 - 0.04127520818927 1.52969733247847E-01 2.31015883690430E-01 -8.36420916985972E-01 3.30663154493087E-01 2.88133199044727E-01 -8.44956207374839E-01 -3.69730113243370E-01 4.85753737518175E-01 2.96911220092607E-01 - -Bi TZVP-MOLOPT-PBE-GTH-q5 TZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 1.47627858007351 -2.82187561552636E-01 9.60204183123901E-02 -2.54760844466001E-01 -1.14745807427105E-01 8.75832102813792E-02 -1.74962913791965E-01 -1.62682616587558E-01 - 1.11285205915831 5.78010547870005E-01 -2.59012653523619E-01 2.95284197759536E-01 3.01653330805259E-01 -2.28285985628545E-01 3.02331543979161E-01 3.22673920229910E-01 - 0.24498427085242 -6.90552297857776E-01 1.83595353934608E-01 2.78806544455374E-01 -7.65332593955242E-01 4.83602369795683E-01 1.72315499070456E-02 -7.45984888427603E-01 - 0.10523110071853 2.93277635167467E-01 9.14667662092699E-01 2.65652244631354E-01 4.48069823333837E-01 7.89507883164356E-01 4.04642678939248E-01 -4.19788157363198E-01 - 0.04127520818927 1.52969733247847E-01 2.31015883690430E-01 -8.36420916985972E-01 3.30663154493087E-01 2.88133199044727E-01 -8.44956207374839E-01 -3.69730113243370E-01 - -Bi DZVP-MOLOPT-PBE-GTH-q5 DZVP-MOLOPT-GGA-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 1.47627858007351 -2.82187561552636E-01 9.60204183123901E-02 -1.14745807427105E-01 8.75832102813792E-02 -1.62682616587558E-01 - 1.11285205915831 5.78010547870005E-01 -2.59012653523619E-01 3.01653330805259E-01 -2.28285985628545E-01 3.22673920229910E-01 - 0.24498427085242 -6.90552297857776E-01 1.83595353934608E-01 -7.65332593955242E-01 4.83602369795683E-01 -7.45984888427603E-01 - 0.10523110071853 2.93277635167467E-01 9.14667662092699E-01 4.48069823333837E-01 7.89507883164356E-01 -4.19788157363198E-01 - 0.04127520818927 1.52969733247847E-01 2.31015883690430E-01 3.30663154493087E-01 2.88133199044727E-01 -3.69730113243370E-01 - -############################################################################################################################# -# Polonium -############################################################################################################################# - -Po TZV2P-MOLOPT-PBE-GTH-q6 TZV2P-MOLOPT-GGA-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 1.53095741824455 -1.18824174166383E-01 -5.39066385105372E-01 5.53112760213751E-02 -1.84375014262949E-01 -2.15116555809204E-01 2.98726420183634E-01 -3.90966215702034E-01 2.96123482255377E-01 -3.96295360650873E-01 - 1.38187435895955 1.98421721353269E-01 6.98016787232213E-01 -3.83552884490650E-01 2.77866200569863E-01 3.06910503542028E-01 -3.70470431784868E-01 4.98052004901861E-01 -2.48634892374607E-01 4.50749078947616E-01 - 0.25777263318886 -1.04186802199319E-01 -3.97691294591936E-01 -7.24353254771002E-01 -4.75303298208827E-01 -6.06122828392075E-01 1.36469827595599E-01 -6.81892589143767E-01 -6.27179981253572E-01 7.73398374320854E-01 - 0.10179823497645 -9.55415074618522E-01 2.46031853353011E-01 -9.64371690344301E-02 -6.87675651893322E-01 1.69076041677109E-01 -6.72667733082476E-01 -3.41982252597360E-01 3.22234003350638E-01 9.49704199182826E-03 - 0.03336045249878 -1.51118435566435E-01 5.90758709873808E-02 5.61996514468790E-01 -4.35872918637200E-01 6.80851833562308E-01 5.49916622846696E-01 -1.30997154061115E-01 5.94392203641844E-01 2.03813678995636E-01 - -Po TZVP-MOLOPT-PBE-GTH-q6 TZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 1.53095741824455 -1.18824174166383E-01 -5.39066385105372E-01 5.53112760213751E-02 -1.84375014262949E-01 -2.15116555809204E-01 2.98726420183634E-01 -3.90966215702034E-01 - 1.38187435895955 1.98421721353269E-01 6.98016787232213E-01 -3.83552884490650E-01 2.77866200569863E-01 3.06910503542028E-01 -3.70470431784868E-01 4.98052004901861E-01 - 0.25777263318886 -1.04186802199319E-01 -3.97691294591936E-01 -7.24353254771002E-01 -4.75303298208827E-01 -6.06122828392075E-01 1.36469827595599E-01 -6.81892589143767E-01 - 0.10179823497645 -9.55415074618522E-01 2.46031853353011E-01 -9.64371690344301E-02 -6.87675651893322E-01 1.69076041677109E-01 -6.72667733082476E-01 -3.41982252597360E-01 - 0.03336045249878 -1.51118435566435E-01 5.90758709873808E-02 5.61996514468790E-01 -4.35872918637200E-01 6.80851833562308E-01 5.49916622846696E-01 -1.30997154061115E-01 - -Po DZVP-MOLOPT-PBE-GTH-q6 DZVP-MOLOPT-GGA-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 1.53095741824455 -1.18824174166383E-01 -5.39066385105372E-01 -1.84375014262949E-01 -2.15116555809204E-01 -3.90966215702034E-01 - 1.38187435895955 1.98421721353269E-01 6.98016787232213E-01 2.77866200569863E-01 3.06910503542028E-01 4.98052004901861E-01 - 0.25777263318886 -1.04186802199319E-01 -3.97691294591936E-01 -4.75303298208827E-01 -6.06122828392075E-01 -6.81892589143767E-01 - 0.10179823497645 -9.55415074618522E-01 2.46031853353011E-01 -6.87675651893322E-01 1.69076041677109E-01 -3.41982252597360E-01 - 0.03336045249878 -1.51118435566435E-01 5.90758709873808E-02 -4.35872918637200E-01 6.80851833562308E-01 -1.30997154061115E-01 - -############################################################################################################################# -# Astat -############################################################################################################################# - -At TZV2P-MOLOPT-PBE-GTH-q7 TZV2P-MOLOPT-GGA-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 1.61836234116518 -3.83848155401172E-01 -3.04225776753543E-01 6.77974668707212E-01 -1.55126690862641E-01 -2.77836421874645E-01 -7.26552664189056E-01 -2.12656678348743E-01 1.04989243444961E-01 7.95329989519746E-02 - 1.37634627768430 5.53252339401528E-01 5.06286650935126E-01 1.29430068041336E-01 2.85109681992084E-01 4.45326225262260E-01 -2.89957168271614E-01 3.32972391589689E-01 -3.73414556532569E-02 -1.61102266498196E-01 - 0.46640659264684 1.31373197493516E-01 -5.15572386032355E-01 -6.20504653558441E-01 -1.89876786729200E-01 -1.68497072636014E-01 6.12692196126661E-01 -8.97834308265923E-02 -4.77751503743678E-01 6.41901927041834E-01 - 0.20648507818133 -5.91149153282079E-01 1.19858799279202E-01 -2.86352234838639E-01 -5.13023178785625E-01 -5.49894440475248E-01 -1.04102930683562E-01 -9.14068432828593E-01 -8.26999208716538E-03 7.42791977289092E-01 - 0.07472162490667 4.24094569755456E-01 -6.09048016858974E-01 2.37854111995983E-01 -7.71623096405535E-01 6.27468179767762E-01 -4.26253370224182E-02 -1.80099763467241E-02 8.71359846648951E-01 -6.27897789595607E-02 - -At TZVP-MOLOPT-PBE-GTH-q7 TZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 1.61836234116518 -3.83848155401172E-01 -3.04225776753543E-01 6.77974668707212E-01 -1.55126690862641E-01 -2.77836421874645E-01 -7.26552664189056E-01 -2.12656678348743E-01 - 1.37634627768430 5.53252339401528E-01 5.06286650935126E-01 1.29430068041336E-01 2.85109681992084E-01 4.45326225262260E-01 -2.89957168271614E-01 3.32972391589689E-01 - 0.46640659264684 1.31373197493516E-01 -5.15572386032355E-01 -6.20504653558441E-01 -1.89876786729200E-01 -1.68497072636014E-01 6.12692196126661E-01 -8.97834308265923E-02 - 0.20648507818133 -5.91149153282079E-01 1.19858799279202E-01 -2.86352234838639E-01 -5.13023178785625E-01 -5.49894440475248E-01 -1.04102930683562E-01 -9.14068432828593E-01 - 0.07472162490667 4.24094569755456E-01 -6.09048016858974E-01 2.37854111995983E-01 -7.71623096405535E-01 6.27468179767762E-01 -4.26253370224182E-02 -1.80099763467241E-02 - -At DZVP-MOLOPT-PBE-GTH-q7 DZVP-MOLOPT-GGA-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 1.61836234116518 -3.83848155401172E-01 -3.04225776753543E-01 -1.55126690862641E-01 -2.77836421874645E-01 -2.12656678348743E-01 - 1.37634627768430 5.53252339401528E-01 5.06286650935126E-01 2.85109681992084E-01 4.45326225262260E-01 3.32972391589689E-01 - 0.46640659264684 1.31373197493516E-01 -5.15572386032355E-01 -1.89876786729200E-01 -1.68497072636014E-01 -8.97834308265923E-02 - 0.20648507818133 -5.91149153282079E-01 1.19858799279202E-01 -5.13023178785625E-01 -5.49894440475248E-01 -9.14068432828593E-01 - 0.07472162490667 4.24094569755456E-01 -6.09048016858974E-01 -7.71623096405535E-01 6.27468179767762E-01 -1.80099763467241E-02 - -############################################################################################################################# -# Radon -############################################################################################################################# - -Rn TZV2P-MOLOPT-PBE-GTH-q8 TZV2P-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 3 3 - 11.7090704788 0.0006090776 -0.0019527264 0.0360310618 -0.0002958356 -0.0012489088 -0.0009083445 - 5.53625761735 -0.0116314546 0.0148755338 -0.1881197136 0.0003468340 0.0062403902 0.0039927040 - 2.61764146531 0.1513053447 -0.1331885543 0.7165388925 0.0233482393 -0.0372041914 0.0130967728 - 1.23766762938 -0.7669839742 0.6286862160 -2.3974592018 -0.2241521288 0.2385294280 -0.2603382454 - 0.585191356847 0.4016313346 -0.1112156109 3.6987249782 0.1855532802 -0.2588784892 0.2196319849 - 0.276688923584 0.7933935388 -2.3287848307 -0.4900837035 0.5319549456 -0.6303074123 2.1599189678 - 0.130823464048 0.2497886412 1.7463180647 -3.5096895960 0.3573513817 -0.2233476669 -3.8082671159 - 0.618556699847E-01 0.0137808254 0.4986341563 2.5977513295 0.1349669000 1.2328862303 2.0894456325 - 3 2 3 4 2 1 - 0.755624135844 0.0308773265 -0.0609941016 0.0197788692 - 0.300162907515 0.1393761016 -0.1056579272 0.1370016785 - 0.119236227079 0.5065880132 -1.0794745472 0.5863703650 - 0.473652056671E-01 0.4814952166 1.2687901752 0.4323282233 - -Rn TZVP-MOLOPT-PBE-GTH-q8 TZVP-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 3 3 - 11.7090704788 0.0006090776 -0.0019527264 0.0360310618 -0.0002958356 -0.0012489088 -0.0009083445 - 5.53625761735 -0.0116314546 0.0148755338 -0.1881197136 0.0003468340 0.0062403902 0.0039927040 - 2.61764146531 0.1513053447 -0.1331885543 0.7165388925 0.0233482393 -0.0372041914 0.0130967728 - 1.23766762938 -0.7669839742 0.6286862160 -2.3974592018 -0.2241521288 0.2385294280 -0.2603382454 - 0.585191356847 0.4016313346 -0.1112156109 3.6987249782 0.1855532802 -0.2588784892 0.2196319849 - 0.276688923584 0.7933935388 -2.3287848307 -0.4900837035 0.5319549456 -0.6303074123 2.1599189678 - 0.130823464048 0.2497886412 1.7463180647 -3.5096895960 0.3573513817 -0.2233476669 -3.8082671159 - 0.618556699847E-01 0.0137808254 0.4986341563 2.5977513295 0.1349669000 1.2328862303 2.0894456325 - 2 2 2 4 1 - 0.755624135844 0.0308773265 - 0.300162907515 0.1393761016 - 0.119236227079 0.5065880132 - 0.473652056671E-01 0.4814952166 - -Rn DZVP-MOLOPT-PBE-GTH-q8 DZVP-MOLOPT-GGA-GTH-q8 - 2 - 1 0 1 8 2 2 - 11.7090704788 0.0006090776 -0.0019527264 -0.0002958356 -0.0012489088 - 5.53625761735 -0.0116314546 0.0148755338 0.0003468340 0.0062403902 - 2.61764146531 0.1513053447 -0.1331885543 0.0233482393 -0.0372041914 - 1.23766762938 -0.7669839742 0.6286862160 -0.2241521288 0.2385294280 - 0.585191356847 0.4016313346 -0.1112156109 0.1855532802 -0.2588784892 - 0.276688923584 0.7933935388 -2.3287848307 0.5319549456 -0.6303074123 - 0.130823464048 0.2497886412 1.7463180647 0.3573513817 -0.2233476669 - 0.618556699847E-01 0.0137808254 0.4986341563 0.1349669000 1.2328862303 - 2 2 2 4 1 - 0.755624135844 0.0308773265 - 0.300162907515 0.1393761016 - 0.119236227079 0.5065880132 - 0.473652056671E-01 0.4814952166 - - -############################################################################################################################# -# MOLOPT basis sets optimized with SCAN pseudopotentials -############################################################################################################################# -# -# DZVP -# TZVP -# TZV2P -# - -############################################################################################################################# -# Hydrogen -############################################################################################################################# - -H TZV2P-MOLOPT-SCAN-GTH-q1 TZV2P-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 2 5 3 2 1 - 9.16876514496744 4.30245721944096E-02 -3.89199332255518E-02 1.05597841287996E-01 -1.03225299298647E-01 1.47849610372066E-01 5.89397100894678E-04 - 2.16119406948452 1.67758655334156E-01 -2.29436993766244E-01 9.00816001060512E-01 3.18679005482070E-01 -4.59921573561831E-01 9.06454549928757E-04 - 0.61986766123499 5.51924571472773E-01 -2.73974309763091E-01 8.95041468250578E-02 4.58038932787715E-01 -6.65599039198367E-01 -4.14822793772387E-04 - 0.16131600752250 6.99078574975625E-01 -2.64330500496994E-01 -3.83347452986213E-01 8.23091485416057E-01 5.67905974411887E-01 9.99996815399554E-01 - 0.41225503616229 4.20326460221825E-01 8.94936516623427E-01 1.49710941947358E-01 2.25604019455304E-02 -3.27622058282529E-02 -2.24233449917807E-03 - -H TZVP-MOLOPT-SCAN-GTH-q1 TZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 5 3 1 - 9.16876514496744 4.30245721944096E-02 -3.89199332255518E-02 1.05597841287996E-01 -1.03225299298647E-01 - 2.16119406948452 1.67758655334156E-01 -2.29436993766244E-01 9.00816001060512E-01 3.18679005482070E-01 - 0.61986766123499 5.51924571472773E-01 -2.73974309763091E-01 8.95041468250578E-02 4.58038932787715E-01 - 0.16131600752250 6.99078574975625E-01 -2.64330500496994E-01 -3.83347452986213E-01 8.23091485416057E-01 - 0.41225503616229 4.20326460221825E-01 8.94936516623427E-01 1.49710941947358E-01 2.25604019455304E-02 - -H DZVP-MOLOPT-SCAN-GTH-q1 DZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 5 2 1 - 9.16876514496744 4.30245721944096E-02 -3.89199332255518E-02 -1.03225299298647E-01 - 2.16119406948452 1.67758655334156E-01 -2.29436993766244E-01 3.18679005482070E-01 - 0.61986766123499 5.51924571472773E-01 -2.73974309763091E-01 4.58038932787715E-01 - 0.16131600752250 6.99078574975625E-01 -2.64330500496994E-01 8.23091485416057E-01 - 0.41225503616229 4.20326460221825E-01 8.94936516623427E-01 2.25604019455304E-02 - -############################################################################################################################# -# Helium -############################################################################################################################# - -He TZV2P-MOLOPT-SCAN-GTH-q2 TZV2P-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 2 5 3 2 1 - 38.33601469298428 1.04222310333050E-02 -7.58099928414021E-03 6.94718343715080E-01 -3.47778013719456E-04 9.05708843911612E-01 -9.59910348731521E-02 - 7.26443781545199 1.81331501362013E-01 -1.18454380584309E-01 1.05806007756617E-01 1.41745976009744E-02 3.68972377002921E-01 7.09696200423586E-02 - 1.71565397899399 4.77016046185351E-01 -3.92611418084812E-01 -5.70926908691290E-01 4.14973440850794E-01 -1.68366360760698E-01 4.63167053585037E-01 - 0.49890911277864 7.04349277990170E-01 -3.05382503789461E-01 4.14220790370302E-01 6.50958046930409E-01 -1.91352189463979E-02 7.29166050658523E-01 - 0.15757916661576 4.93313338549149E-01 8.59365398965396E-01 -9.29253107909419E-02 -6.35491639880733E-01 -1.21809223908447E-01 -4.89430470338160E-01 - -He TZVP-MOLOPT-SCAN-GTH-q2 TZVP-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 1 5 3 1 - 38.33601469298428 1.04222310333050E-02 -7.58099928414021E-03 6.94718343715080E-01 -3.47778013719456E-04 - 7.26443781545199 1.81331501362013E-01 -1.18454380584309E-01 1.05806007756617E-01 1.41745976009744E-02 - 1.71565397899399 4.77016046185351E-01 -3.92611418084812E-01 -5.70926908691290E-01 4.14973440850794E-01 - 0.49890911277864 7.04349277990170E-01 -3.05382503789461E-01 4.14220790370302E-01 6.50958046930409E-01 - 0.15757916661576 4.93313338549149E-01 8.59365398965396E-01 -9.29253107909419E-02 -6.35491639880733E-01 - -He DZVP-MOLOPT-SCAN-GTH-q2 DZVP-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 1 5 2 1 - 38.33601469298428 1.04222310333050E-02 -7.58099928414021E-03 -3.47778013719456E-04 - 7.26443781545199 1.81331501362013E-01 -1.18454380584309E-01 1.41745976009744E-02 - 1.71565397899399 4.77016046185351E-01 -3.92611418084812E-01 4.14973440850794E-01 - 0.49890911277864 7.04349277990170E-01 -3.05382503789461E-01 6.50958046930409E-01 - 0.15757916661576 4.93313338549149E-01 8.59365398965396E-01 -6.35491639880733E-01 - -############################################################################################################################# -# Lithium -############################################################################################################################# - -Li TZV2P-MOLOPT-SCAN-GTH-q1 TZV2P-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 2 4 3 2 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 -1.03673149545995E-02 5.38895380355749E-04 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 -5.35113537043150E-03 3.20585097997588E-05 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 -4.74440664887803E-01 9.99999815986497E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 8.80210167875661E-01 2.76750778591919E-04 - -Li TZVP-MOLOPT-SCAN-GTH-q1 TZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 4 3 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 -4.71606231063575E-01 1.30322609738977E-02 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 6.96817721729016E-01 9.22552680884175E-03 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 5.30210643540058E-01 8.80070309524562E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 1.04447589647781E-01 4.74574862505748E-01 - -Li DZVP-MOLOPT-SCAN-GTH-q1 DZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 4 2 1 - 1.06083469848181 -4.46893670333118E-02 1.51792868264889E-01 1.30322609738977E-02 - 0.22013652131490 -5.96032365738433E-01 2.60028931323526E-01 9.22552680884175E-03 - 0.18273292485940 6.51546096014531E-01 -3.79091684129623E-01 8.80070309524562E-01 - 0.04240106693548 4.67157322788194E-01 8.75004785725444E-01 4.74574862505748E-01 - -Li TZV2P-MOLOPT-SCAN-GTH-q3 TZV2P-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 2 5 4 2 1 - 7.16844236582156 4.59040179831200E-01 6.55252641697574E-02 -5.34888781493631E-02 -2.41570913427901E-01 -5.32633706247447E-02 -1.69411617207702E-01 -1.66252934118833E-02 - 1.96646004737787 6.89625406668714E-01 2.24512114641720E-01 9.75628527153406E-03 -4.53826062584550E-01 -1.02755993819427E-02 -9.03305333817658E-02 6.14026098223695E-04 - 0.61528504043118 4.06022964827583E-01 3.90565729423524E-01 3.94146870355341E-02 8.25164883258223E-01 -3.16520477058582E-01 -6.04793554985702E-01 2.23357457067050E-01 - 0.12335967570440 3.31113892191300E-01 -7.59029087208403E-01 -5.08022279639505E-01 2.19255673705486E-01 -8.26096787687311E-01 5.48827905120850E-01 9.52355926705279E-01 - 0.04150141768068 1.98009732609532E-01 -4.65439583518673E-01 8.58722074158918E-01 8.19467125027632E-02 -4.63072683692687E-01 -5.44199214536784E-01 2.07009318226959E-01 - -Li TZVP-MOLOPT-SCAN-GTH-q3 TZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 1 5 4 1 - 7.16844236582156 4.59040179831200E-01 6.55252641697574E-02 -5.34888781493631E-02 -2.41570913427901E-01 -5.32633706247447E-02 - 1.96646004737787 6.89625406668714E-01 2.24512114641720E-01 9.75628527153406E-03 -4.53826062584550E-01 -1.02755993819427E-02 - 0.61528504043118 4.06022964827583E-01 3.90565729423524E-01 3.94146870355341E-02 8.25164883258223E-01 -3.16520477058582E-01 - 0.12335967570440 3.31113892191300E-01 -7.59029087208403E-01 -5.08022279639505E-01 2.19255673705486E-01 -8.26096787687311E-01 - 0.04150141768068 1.98009732609532E-01 -4.65439583518673E-01 8.58722074158918E-01 8.19467125027632E-02 -4.63072683692687E-01 - -Li DZVP-MOLOPT-SCAN-GTH-q3 DZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 1 5 3 1 - 7.16844236582156 4.59040179831200E-01 6.55252641697574E-02 -5.34888781493631E-02 -5.32633706247447E-02 - 1.96646004737787 6.89625406668714E-01 2.24512114641720E-01 9.75628527153406E-03 -1.02755993819427E-02 - 0.61528504043118 4.06022964827583E-01 3.90565729423524E-01 3.94146870355341E-02 -3.16520477058582E-01 - 0.12335967570440 3.31113892191300E-01 -7.59029087208403E-01 -5.08022279639505E-01 -8.26096787687311E-01 - 0.04150141768068 1.98009732609532E-01 -4.65439583518673E-01 8.58722074158918E-01 -4.63072683692687E-01 - -############################################################################################################################# -# Beryllium -############################################################################################################################# - -Be TZV2P-MOLOPT-SCAN-GTH-q2 TZV2P-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 2 5 3 2 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 -9.01856393914689E-02 9.77310235908170E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 -6.33654897222628E-01 6.52204714856588E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 4.31409769055418E-01 1.90315252266595E-01 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 8.02161518348421E-02 7.01690228976074E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 6.30713089940024E-01 -1.91019853054426E-01 - -Be TZVP-MOLOPT-SCAN-GTH-q2 TZVP-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 1 5 3 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 6.98107962354801E-01 9.28330820229291E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 -5.51271638026996E-01 4.90759385524516E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 -1.95888586014153E-01 6.79309888316935E-02 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 3.92940710689556E-01 7.85056907810377E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 -1.26372915436905E-01 3.60011495173807E-01 - -Be DZVP-MOLOPT-SCAN-GTH-q2 DZVP-MOLOPT-MGGA-GTH-q2 - 1 - 2 0 1 5 2 1 - 1.58665396921818 -1.39700301607158E-01 4.48416504881003E-01 9.28330820229291E-02 - 0.62080933286878 -8.10877012234650E-02 -1.04663018822882E-01 4.90759385524516E-01 - 0.03792369272211 2.12714920825133E-01 1.06431544529081E-01 6.79309888316935E-02 - 0.21031485994300 5.04530212442237E-01 -7.33198865731937E-01 7.85056907810377E-01 - 0.07782193303800 8.21042165563080E-01 4.88937665004182E-01 3.60011495173807E-01 - -Be TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 6 4 2 1 - 15.01377637427408 -2.40510223119198E-01 6.03102625441948E-02 -4.99886383847676E-02 5.25555864333394E-02 1.37703326057228E-02 -4.65705495849297E-03 -1.20897867820564E-02 - 6.83529512910521 -5.36645490925219E-01 1.21962287840024E-01 -2.13253417862753E-01 1.59029942088180E-01 -2.21919939752416E-02 -9.02182086514852E-02 4.06541821259288E-02 - 2.13465411675177 -6.94249999440827E-01 3.30280797778627E-01 4.34035192760556E-01 -7.64945312228299E-02 -8.86818949586169E-02 -1.26712324376511E-02 1.71155240378864E-03 - 0.65769565289362 -1.88269612985260E-01 1.30839466253724E-01 -8.51625505925522E-01 1.41822975650634E-01 -3.81732419167323E-01 -5.93124676707612E-01 5.36500129401319E-01 - 0.21610958539166 -2.33610908694001E-01 -7.25465964242419E-01 1.23936030921602E-01 6.16572259339964E-01 -8.35157021926512E-01 -9.15896272682519E-02 8.38562277980826E-01 - 0.06662687418727 -2.86642432460271E-01 -5.73570079407608E-01 -1.51695171789009E-01 -7.52210653432328E-01 -3.85027951885812E-01 7.94665265751999E-01 8.47293468615260E-02 - -Be TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 1 6 4 1 - 15.01377637427408 -2.40510223119198E-01 6.03102625441948E-02 -4.99886383847676E-02 5.25555864333394E-02 1.37703326057228E-02 - 6.83529512910521 -5.36645490925219E-01 1.21962287840024E-01 -2.13253417862753E-01 1.59029942088180E-01 -2.21919939752416E-02 - 2.13465411675177 -6.94249999440827E-01 3.30280797778627E-01 4.34035192760556E-01 -7.64945312228299E-02 -8.86818949586169E-02 - 0.65769565289362 -1.88269612985260E-01 1.30839466253724E-01 -8.51625505925522E-01 1.41822975650634E-01 -3.81732419167323E-01 - 0.21610958539166 -2.33610908694001E-01 -7.25465964242419E-01 1.23936030921602E-01 6.16572259339964E-01 -8.35157021926512E-01 - 0.06662687418727 -2.86642432460271E-01 -5.73570079407608E-01 -1.51695171789009E-01 -7.52210653432328E-01 -3.85027951885812E-01 -Be DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 1 6 3 1 - 15.01377637427408 -2.40510223119198E-01 6.03102625441948E-02 5.25555864333394E-02 1.37703326057228E-02 - 6.83529512910521 -5.36645490925219E-01 1.21962287840024E-01 1.59029942088180E-01 -2.21919939752416E-02 - 2.13465411675177 -6.94249999440827E-01 3.30280797778627E-01 -7.64945312228299E-02 -8.86818949586169E-02 - 0.65769565289362 -1.88269612985260E-01 1.30839466253724E-01 1.41822975650634E-01 -3.81732419167323E-01 - 0.21610958539166 -2.33610908694001E-01 -7.25465964242419E-01 6.16572259339964E-01 -8.35157021926512E-01 - 0.06662687418727 -2.86642432460271E-01 -5.73570079407608E-01 -7.52210653432328E-01 -3.85027951885812E-01 - -############################################################################################################################# -# Boron -############################################################################################################################# - -B TZV2P-MOLOPT-SCAN-GTH-q3 TZV2P-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 3 5 3 3 2 1 - 3.65988726090151 -1.63931717391878E-01 1.43039480146903E-01 -6.47015491747605E-01 -9.82563493612261E-02 8.59682867544174E-02 1.18890337194806E-01 -1.17987384907779E-01 1.48804413490203E-01 7.78557259036178E-02 - 1.27972732283840 -2.60179746144549E-01 1.42130404338348E-01 -4.15736112465491E-01 -2.35518016243385E-01 2.82827837664396E-01 6.76811674223639E-01 4.27474251187594E-01 -8.43539388651420E-01 2.27718291926785E-01 - 0.54616677814259 4.80282079929407E-01 -2.85822610121461E-01 2.89838611320971E-01 -5.47597912886026E-01 3.68307680553495E-01 2.69811892117801E-01 4.34001973757363E-01 -4.54848511974708E-02 8.89587997400011E-02 - 0.22370469741326 7.50352476860196E-01 -1.48572474286656E-01 -5.44961755873801E-01 -6.57102846745137E-01 1.71955486235345E-01 -6.37141016239051E-01 7.73438906055056E-01 5.14026797785163E-01 9.64951452409862E-01 - 0.08171614349639 3.34265128150633E-01 9.24970437749022E-01 1.65965967153391E-01 -4.50809636584324E-01 -8.64522198161194E-01 2.21458604831655E-01 1.29534886996904E-01 2.47503327255764E-03 5.51170745493980E-02 - -B TZVP-MOLOPT-SCAN-GTH-q3 TZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 2 5 3 3 1 - 3.65988726090151 -1.63931717391878E-01 1.43039480146903E-01 -6.47015491747605E-01 -9.82563493612261E-02 8.59682867544174E-02 1.18890337194806E-01 -1.17987384907779E-01 - 1.27972732283840 -2.60179746144549E-01 1.42130404338348E-01 -4.15736112465491E-01 -2.35518016243385E-01 2.82827837664396E-01 6.76811674223639E-01 4.27474251187594E-01 - 0.54616677814259 4.80282079929407E-01 -2.85822610121461E-01 2.89838611320971E-01 -5.47597912886026E-01 3.68307680553495E-01 2.69811892117801E-01 4.34001973757363E-01 - 0.22370469741326 7.50352476860196E-01 -1.48572474286656E-01 -5.44961755873801E-01 -6.57102846745137E-01 1.71955486235345E-01 -6.37141016239051E-01 7.73438906055056E-01 - 0.08171614349639 3.34265128150633E-01 9.24970437749022E-01 1.65965967153391E-01 -4.50809636584324E-01 -8.64522198161194E-01 2.21458604831655E-01 1.29534886996904E-01 - -B DZVP-MOLOPT-SCAN-GTH-q3 DZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 2 5 2 2 1 - 3.65988726090151 -1.63931717391878E-01 1.43039480146903E-01 -9.82563493612261E-02 8.59682867544174E-02 -1.17987384907779E-01 - 1.27972732283840 -2.60179746144549E-01 1.42130404338348E-01 -2.35518016243385E-01 2.82827837664396E-01 4.27474251187594E-01 - 0.54616677814259 4.80282079929407E-01 -2.85822610121461E-01 -5.47597912886026E-01 3.68307680553495E-01 4.34001973757363E-01 - 0.22370469741326 7.50352476860196E-01 -1.48572474286656E-01 -6.57102846745137E-01 1.71955486235345E-01 7.73438906055056E-01 - 0.08171614349639 3.34265128150633E-01 9.24970437749022E-01 -4.50809636584324E-01 -8.64522198161194E-01 1.29534886996904E-01 - -############################################################################################################################# -# Carbon -############################################################################################################################# - -C TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 3 5 3 3 2 1 - 5.62346013427220 -1.55253500731420E-01 5.81156225081139E-02 -2.32186542838356E-01 -9.29774868419450E-02 6.15864535855770E-02 9.86399689537923E-02 -8.37519672759395E-02 9.90783094230167E-02 -7.20623334339043E-04 - 2.09855872766266 -2.36394508865927E-01 1.09598535828912E-01 -5.10089788597870E-01 -2.48489734215218E-01 2.22870166784096E-01 5.03804845853325E-01 2.49479844044917E-01 -3.05939752143157E-01 1.08954507083180E-01 - 0.82051076634244 4.67426079878225E-01 -1.58417931802923E-01 5.98044616665820E-01 -5.81990872631545E-01 3.41552398929665E-01 4.45786488432128E-01 5.62523929081207E-01 -6.83434126671942E-01 -3.22931051133369E-03 - 0.31733139976061 8.30527918853097E-01 3.37009387490952E-03 -5.47290507350280E-01 -6.83456388910509E-01 8.65714462205002E-02 -6.95627947381305E-01 7.72454993535448E-01 6.35064830723212E-01 9.94039941743435E-01 - 0.11111607198944 1.08398443456976E-01 9.79542309813727E-01 1.69450741911206E-01 -3.51826701035020E-01 -9.06853538878833E-01 2.32006464075739E-01 1.32761167386880E-01 -1.61848113795370E-01 1.60058133198670E-03 - -C TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 5 3 3 1 - 5.62346013427220 -1.55253500731420E-01 5.81156225081139E-02 -2.32186542838356E-01 -9.29774868419450E-02 6.15864535855770E-02 9.86399689537923E-02 -8.37519672759395E-02 - 2.09855872766266 -2.36394508865927E-01 1.09598535828912E-01 -5.10089788597870E-01 -2.48489734215218E-01 2.22870166784096E-01 5.03804845853325E-01 2.49479844044917E-01 - 0.82051076634244 4.67426079878225E-01 -1.58417931802923E-01 5.98044616665820E-01 -5.81990872631545E-01 3.41552398929665E-01 4.45786488432128E-01 5.62523929081207E-01 - 0.31733139976061 8.30527918853097E-01 3.37009387490952E-03 -5.47290507350280E-01 -6.83456388910509E-01 8.65714462205002E-02 -6.95627947381305E-01 7.72454993535448E-01 - 0.11111607198944 1.08398443456976E-01 9.79542309813727E-01 1.69450741911206E-01 -3.51826701035020E-01 -9.06853538878833E-01 2.32006464075739E-01 1.32761167386880E-01 - -C DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 5 2 2 1 - 5.62346013427220 -1.55253500731420E-01 5.81156225081139E-02 -9.29774868419450E-02 6.15864535855770E-02 -8.37519672759395E-02 - 2.09855872766266 -2.36394508865927E-01 1.09598535828912E-01 -2.48489734215218E-01 2.22870166784096E-01 2.49479844044917E-01 - 0.82051076634244 4.67426079878225E-01 -1.58417931802923E-01 -5.81990872631545E-01 3.41552398929665E-01 5.62523929081207E-01 - 0.31733139976061 8.30527918853097E-01 3.37009387490952E-03 -6.83456388910509E-01 8.65714462205002E-02 7.72454993535448E-01 - 0.11111607198944 1.08398443456976E-01 9.79542309813727E-01 -3.51826701035020E-01 -9.06853538878833E-01 1.32761167386880E-01 - -############################################################################################################################# -# Nitrogen -############################################################################################################################# - -N TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 7.74124015225863 -1.45963178273034E-01 6.43304029112795E-02 -1.11311450050801E-01 -1.01905209736116E-01 4.44251854507497E-02 5.44780899729505E-02 -2.76539938296751E-03 -4.08691308239994E-03 -2.54217312268060E-03 - 2.73930390849528 -1.87345534874555E-01 1.22127781812082E-01 -3.97880276875739E-01 -3.01245760058054E-01 1.48069012522506E-01 2.91329346771656E-01 1.26888684309027E-01 -2.07257502362453E-01 3.89218330046001E-03 - 1.07756524408889 4.78177253406059E-01 -2.57606991616038E-01 6.83500375739054E-01 -5.55725383684687E-01 2.96032930788583E-01 6.26879668678857E-01 4.97316099002491E-01 -8.13383263225786E-01 2.13375146405413E-03 - 0.42547578818945 8.00783158520077E-01 -1.27185272284790E-01 -5.78132015901866E-01 -6.97364785465728E-01 1.25087813780900E-01 -7.04082570101233E-01 8.53314297705412E-01 5.21374354907918E-01 9.99986913665460E-01 - 0.14241534174476 2.71457636670345E-01 9.47844369374694E-01 1.67007948657209E-01 -3.22052750642701E-01 -9.34248100431846E-01 1.53130548550011E-01 -9.17770198091085E-02 1.53636174140268E-01 -8.86988549134403E-05 - -N TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 7.74124015225863 -1.45963178273034E-01 6.43304029112795E-02 -1.11311450050801E-01 -1.01905209736116E-01 4.44251854507497E-02 5.44780899729505E-02 -2.76539938296751E-03 - 2.73930390849528 -1.87345534874555E-01 1.22127781812082E-01 -3.97880276875739E-01 -3.01245760058054E-01 1.48069012522506E-01 2.91329346771656E-01 1.26888684309027E-01 - 1.07756524408889 4.78177253406059E-01 -2.57606991616038E-01 6.83500375739054E-01 -5.55725383684687E-01 2.96032930788583E-01 6.26879668678857E-01 4.97316099002491E-01 - 0.42547578818945 8.00783158520077E-01 -1.27185272284790E-01 -5.78132015901866E-01 -6.97364785465728E-01 1.25087813780900E-01 -7.04082570101233E-01 8.53314297705412E-01 - 0.14241534174476 2.71457636670345E-01 9.47844369374694E-01 1.67007948657209E-01 -3.22052750642701E-01 -9.34248100431846E-01 1.53130548550011E-01 -9.17770198091085E-02 - -N DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 7.74124015225863 -1.45963178273034E-01 6.43304029112795E-02 -1.01905209736116E-01 4.44251854507497E-02 -2.76539938296751E-03 - 2.73930390849528 -1.87345534874555E-01 1.22127781812082E-01 -3.01245760058054E-01 1.48069012522506E-01 1.26888684309027E-01 - 1.07756524408889 4.78177253406059E-01 -2.57606991616038E-01 -5.55725383684687E-01 2.96032930788583E-01 4.97316099002491E-01 - 0.42547578818945 8.00783158520077E-01 -1.27185272284790E-01 -6.97364785465728E-01 1.25087813780900E-01 8.53314297705412E-01 - 0.14241534174476 2.71457636670345E-01 9.47844369374694E-01 -3.22052750642701E-01 -9.34248100431846E-01 -9.17770198091085E-02 - -############################################################################################################################# -# Oxygen -############################################################################################################################# - -O TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 10.25781699497238 -1.37093335568261E-01 6.42341766590814E-02 -7.17088581420037E-01 -1.01541960662273E-01 5.12250917317881E-02 1.18360216509634E-01 -1.55308630843787E-02 3.18602602792577E-02 1.18645628163343E-03 - 3.64428735012608 -1.53382903419191E-01 6.95730187369108E-02 -5.49416247278626E-01 -2.97888826596963E-01 1.18416114723771E-01 5.91292938991218E-02 1.12242705044625E-01 -2.22035206994148E-01 -3.65643497936781E-03 - 1.40222472037927 4.52964005356058E-01 -1.60546208430784E-01 2.25545730548663E-01 -5.48743422499672E-01 2.65706574607295E-01 7.32042358682655E-01 4.02080210361362E-01 -8.37756480907312E-01 4.91390044295019E-04 - 0.52205700268808 8.05450964095097E-01 -2.63981031214717E-01 -3.63850982918199E-01 -6.95022929228448E-01 1.92118246587556E-01 -6.62764404039625E-01 9.01700430010169E-01 4.32284673630976E-01 9.99992334274143E-01 - 0.16818943371335 3.22104729197730E-01 9.46346921445871E-01 2.58329108697024E-02 -3.41723954857718E-01 -9.35865486749767E-01 8.57433121772168E-02 -1.11481865840859E-01 2.46939932598114E-01 5.59225812546083E-04 - -O TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 10.25781699497238 -1.37093335568261E-01 6.42341766590814E-02 -7.17088581420037E-01 -1.01541960662273E-01 5.12250917317881E-02 1.18360216509634E-01 -1.55308630843787E-02 - 3.64428735012608 -1.53382903419191E-01 6.95730187369108E-02 -5.49416247278626E-01 -2.97888826596963E-01 1.18416114723771E-01 5.91292938991218E-02 1.12242705044625E-01 - 1.40222472037927 4.52964005356058E-01 -1.60546208430784E-01 2.25545730548663E-01 -5.48743422499672E-01 2.65706574607295E-01 7.32042358682655E-01 4.02080210361362E-01 - 0.52205700268808 8.05450964095097E-01 -2.63981031214717E-01 -3.63850982918199E-01 -6.95022929228448E-01 1.92118246587556E-01 -6.62764404039625E-01 9.01700430010169E-01 - 0.16818943371335 3.22104729197730E-01 9.46346921445871E-01 2.58329108697024E-02 -3.41723954857718E-01 -9.35865486749767E-01 8.57433121772168E-02 -1.11481865840859E-01 - -O DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 10.25781699497238 -1.37093335568261E-01 6.42341766590814E-02 -1.01541960662273E-01 5.12250917317881E-02 -1.55308630843787E-02 - 3.64428735012608 -1.53382903419191E-01 6.95730187369108E-02 -2.97888826596963E-01 1.18416114723771E-01 1.12242705044625E-01 - 1.40222472037927 4.52964005356058E-01 -1.60546208430784E-01 -5.48743422499672E-01 2.65706574607295E-01 4.02080210361362E-01 - 0.52205700268808 8.05450964095097E-01 -2.63981031214717E-01 -6.95022929228448E-01 1.92118246587556E-01 9.01700430010169E-01 - 0.16818943371335 3.22104729197730E-01 9.46346921445871E-01 -3.41723954857718E-01 -9.35865486749767E-01 -1.11481865840859E-01 - -############################################################################################################################# -# Fluor -############################################################################################################################# - -F TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 13.16645520019096 1.25688709752362E-01 -6.90191648196731E-02 -4.19619998203344E-01 -9.31572868763813E-02 5.00225599861602E-02 -6.88622277281858E-02 -1.02513605924922E-02 -1.03135180619022E-01 -3.14119421202531E-02 - 4.67863609541364 1.25206371205048E-01 -7.54523660806367E-02 -2.93986334505468E-01 -2.93923292691458E-01 1.19602022797720E-01 -4.99826189781570E-01 4.04484470063397E-02 -1.25856773171103E-01 1.01835664406271E-01 - 1.68188350144516 -4.93940854057955E-01 2.15904735709196E-01 -7.69158858630549E-01 -5.53343548452151E-01 3.11861936412921E-01 7.42571819653283E-01 4.51403790784568E-01 -8.76791264789869E-01 2.29748587047615E-01 - 0.58393450944632 -7.58234802751956E-01 3.05654861844976E-01 3.81944805550917E-01 -6.44505933144035E-01 2.69615230808562E-01 -4.36892722870731E-01 8.90352206116421E-01 4.45248862484438E-01 9.66043910568162E-01 - 0.18571155118612 -3.86817953873203E-01 -9.21685166349822E-01 1.97684968795937E-03 -4.28198362261887E-01 -9.01799789070697E-01 5.60679494913211E-02 4.20285554084608E-02 8.07077171659289E-02 -5.11618700886137E-02 - -F TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 13.16645520019096 1.25688709752362E-01 -6.90191648196731E-02 -4.19619998203344E-01 -9.31572868763813E-02 5.00225599861602E-02 -6.88622277281858E-02 -1.02513605924922E-02 - 4.67863609541364 1.25206371205048E-01 -7.54523660806367E-02 -2.93986334505468E-01 -2.93923292691458E-01 1.19602022797720E-01 -4.99826189781570E-01 4.04484470063397E-02 - 1.68188350144516 -4.93940854057955E-01 2.15904735709196E-01 -7.69158858630549E-01 -5.53343548452151E-01 3.11861936412921E-01 7.42571819653283E-01 4.51403790784568E-01 - 0.58393450944632 -7.58234802751956E-01 3.05654861844976E-01 3.81944805550917E-01 -6.44505933144035E-01 2.69615230808562E-01 -4.36892722870731E-01 8.90352206116421E-01 - 0.18571155118612 -3.86817953873203E-01 -9.21685166349822E-01 1.97684968795937E-03 -4.28198362261887E-01 -9.01799789070697E-01 5.60679494913211E-02 4.20285554084608E-02 - -F DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 13.16645520019096 1.25688709752362E-01 -6.90191648196731E-02 -9.31572868763813E-02 5.00225599861602E-02 -1.02513605924922E-02 - 4.67863609541364 1.25206371205048E-01 -7.54523660806367E-02 -2.93923292691458E-01 1.19602022797720E-01 4.04484470063397E-02 - 1.68188350144516 -4.93940854057955E-01 2.15904735709196E-01 -5.53343548452151E-01 3.11861936412921E-01 4.51403790784568E-01 - 0.58393450944632 -7.58234802751956E-01 3.05654861844976E-01 -6.44505933144035E-01 2.69615230808562E-01 8.90352206116421E-01 - 0.18571155118612 -3.86817953873203E-01 -9.21685166349822E-01 -4.28198362261887E-01 -9.01799789070697E-01 4.20285554084608E-02 - -############################################################################################################################# -# Neon -############################################################################################################################# - -Ne TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 23.48853271268022 4.78488126032546E-02 -3.56857583533854E-02 -9.81122955350153E-01 -4.00948303737394E-02 1.22780023617436E-02 1.57882564757650E-02 1.75883913188564E-02 -2.22530237562890E-01 7.16158265826342E-03 - 8.41614415830976 1.81861484435211E-01 -1.00596401213355E-01 -3.63715221881566E-03 -2.37186409185628E-01 1.21332016192046E-01 -7.57927010431619E-01 -3.03281668388601E-02 -1.28971348603070E-01 1.91026778099575E-02 - 2.64490046814912 -3.46021182383669E-01 1.53862330689348E-01 -1.92207174519955E-01 -5.59454685453972E-01 2.63446819576809E-01 6.07703792454381E-01 3.45607465568224E-01 -4.41613790120967E-01 3.11904934507774E-01 - 0.84361380869701 -6.51016208364631E-01 6.34752454550193E-01 1.15593860883907E-02 -6.52373975438760E-01 3.46182835364215E-01 -2.36150736742261E-01 8.17241708584311E-01 -2.72016974810644E-01 9.36077641699722E-01 - 0.26097940732457 -6.48909954770173E-01 -7.49681662674907E-01 1.75299818891350E-02 -4.51169217665339E-01 -8.92121634228671E-01 -1.50435364290848E-02 4.59828577059662E-01 8.15371516794381E-01 -1.61424161679430E-01 - -Ne TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 23.48853271268022 4.78488126032546E-02 -3.56857583533854E-02 -9.81122955350153E-01 -4.00948303737394E-02 1.22780023617436E-02 1.57882564757650E-02 1.75883913188564E-02 - 8.41614415830976 1.81861484435211E-01 -1.00596401213355E-01 -3.63715221881566E-03 -2.37186409185628E-01 1.21332016192046E-01 -7.57927010431619E-01 -3.03281668388601E-02 - 2.64490046814912 -3.46021182383669E-01 1.53862330689348E-01 -1.92207174519955E-01 -5.59454685453972E-01 2.63446819576809E-01 6.07703792454381E-01 3.45607465568224E-01 - 0.84361380869701 -6.51016208364631E-01 6.34752454550193E-01 1.15593860883907E-02 -6.52373975438760E-01 3.46182835364215E-01 -2.36150736742261E-01 8.17241708584311E-01 - 0.26097940732457 -6.48909954770173E-01 -7.49681662674907E-01 1.75299818891350E-02 -4.51169217665339E-01 -8.92121634228671E-01 -1.50435364290848E-02 4.59828577059662E-01 - -Ne DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 23.48853271268022 4.78488126032546E-02 -3.56857583533854E-02 -4.00948303737394E-02 1.22780023617436E-02 1.75883913188564E-02 - 8.41614415830976 1.81861484435211E-01 -1.00596401213355E-01 -2.37186409185628E-01 1.21332016192046E-01 -3.03281668388601E-02 - 2.64490046814912 -3.46021182383669E-01 1.53862330689348E-01 -5.59454685453972E-01 2.63446819576809E-01 3.45607465568224E-01 - 0.84361380869701 -6.51016208364631E-01 6.34752454550193E-01 -6.52373975438760E-01 3.46182835364215E-01 8.17241708584311E-01 - 0.26097940732457 -6.48909954770173E-01 -7.49681662674907E-01 -4.51169217665339E-01 -8.92121634228671E-01 4.59828577059662E-01 - - -############################################################################################################################# -# Sodium -############################################################################################################################# - -Na TZV2P-MOLOPT-SCAN-GTH-q1 TZV2P-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 2 3 3 2 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 8.25319840348854E-01 -9.29686125933925E-02 9.88742435397940E-01 4.01808736607890E-01 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 5.60620106436364E-01 6.69532915505373E-01 -2.50709297656926E-02 6.78002962670453E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 1.47512185679806E-01 6.15517442316349E-01 - -Na TZVP-MOLOPT-SCAN-GTH-q1 TZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 3 3 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 8.25319840348854E-01 -9.29686125933925E-02 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 5.60620106436364E-01 6.69532915505373E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 6.74704185982516E-02 7.36941322038149E-01 - -Na DZVP-MOLOPT-SCAN-GTH-q1 DZVP-MOLOPT-MGGA-GTH-q1 - 1 - 2 0 1 3 2 1 - 0.55937327280667 4.32698741744364E-01 -3.62793274495803E-01 -9.29686125933925E-02 - 0.08401566905623 -7.04674873494766E-01 4.34900470135887E-01 6.69532915505373E-01 - 0.03702783530289 5.62321190742426E-01 8.24161768742155E-01 7.36941322038149E-01 - -Na TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 23.73623475451178 7.59293298961994E-02 9.29479206467045E-03 3.52841734252571E-03 4.10327837263248E-03 -6.04741278775464E-02 -8.07460628967052E-03 -2.73349925394276E-02 2.19795631223880E-02 - 10.11641356043255 2.12113484027943E-01 3.98563875981726E-02 -5.37296099972568E-03 3.28661566575427E-01 -2.57063918523309E-01 -4.10627635696339E-02 -8.74254968877896E-02 -5.66583150154972E-02 - 3.52304833215222 -3.22404264654514E-01 -8.20187220754212E-02 2.79352156362068E-02 -8.42181293551437E-01 -5.69233425597102E-01 -9.38077569794682E-02 -4.26071278395362E-01 8.06810575248531E-02 - 1.27206063218102 -8.09006243563293E-01 -1.94561161439502E-01 3.43476681131119E-02 4.27183155158629E-01 -6.61805381100161E-01 -1.02544576365611E-01 -8.69829613679105E-02 3.55165145441932E-02 - 0.47926233807059 -2.73216143242605E-01 -3.24733900498562E-01 2.70277296032776E-01 -6.27347294307249E-03 -3.72304201094528E-01 -7.17850018495401E-02 8.04609329094858E-01 2.98368562987548E-01 - 0.16961828185151 -2.69307829291007E-01 4.04198137636283E-01 -8.12809601220053E-01 -1.22253235315234E-02 -1.03345644624810E-01 2.77011118373101E-01 3.79412242793596E-01 4.33592312334613E-01 - 0.04234449736515 -2.08885679062582E-01 8.27596349855941E-01 5.14090729733004E-01 4.59820674953281E-03 -1.37685242365324E-01 9.47124658414570E-01 -1.05626646197157E-01 8.43510394483035E-01 - -Na TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 1 7 4 2 - 23.73623475451178 7.59293298961994E-02 9.29479206467045E-03 3.52841734252571E-03 4.10327837263248E-03 -6.04741278775464E-02 -8.07460628967052E-03 - 10.11641356043255 2.12113484027943E-01 3.98563875981726E-02 -5.37296099972568E-03 3.28661566575427E-01 -2.57063918523309E-01 -4.10627635696339E-02 - 3.52304833215222 -3.22404264654514E-01 -8.20187220754212E-02 2.79352156362068E-02 -8.42181293551437E-01 -5.69233425597102E-01 -9.38077569794682E-02 - 1.27206063218102 -8.09006243563293E-01 -1.94561161439502E-01 3.43476681131119E-02 4.27183155158629E-01 -6.61805381100161E-01 -1.02544576365611E-01 - 0.47926233807059 -2.73216143242605E-01 -3.24733900498562E-01 2.70277296032776E-01 -6.27347294307249E-03 -3.72304201094528E-01 -7.17850018495401E-02 - 0.16961828185151 -2.69307829291007E-01 4.04198137636283E-01 -8.12809601220053E-01 -1.22253235315234E-02 -1.03345644624810E-01 2.77011118373101E-01 - 0.04234449736515 -2.08885679062582E-01 8.27596349855941E-01 5.14090729733004E-01 4.59820674953281E-03 -1.37685242365324E-01 9.47124658414570E-01 - -Na DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 1 7 3 2 - 23.73623475451178 7.59293298961994E-02 9.29479206467045E-03 3.52841734252571E-03 -6.04741278775464E-02 -8.07460628967052E-03 - 10.11641356043255 2.12113484027943E-01 3.98563875981726E-02 -5.37296099972568E-03 -2.57063918523309E-01 -4.10627635696339E-02 - 3.52304833215222 -3.22404264654514E-01 -8.20187220754212E-02 2.79352156362068E-02 -5.69233425597102E-01 -9.38077569794682E-02 - 1.27206063218102 -8.09006243563293E-01 -1.94561161439502E-01 3.43476681131119E-02 -6.61805381100161E-01 -1.02544576365611E-01 - 0.47926233807059 -2.73216143242605E-01 -3.24733900498562E-01 2.70277296032776E-01 -3.72304201094528E-01 -7.17850018495401E-02 - 0.16961828185151 -2.69307829291007E-01 4.04198137636283E-01 -8.12809601220053E-01 -1.03345644624810E-01 2.77011118373101E-01 - 0.04234449736515 -2.08885679062582E-01 8.27596349855941E-01 5.14090729733004E-01 -1.37685242365324E-01 9.47124658414570E-01 - -############################################################################################################################# -# Magnesium -############################################################################################################################# - -Mg TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 7 4 3 1 - 30.79059135930717 4.01880715163205E-02 6.02514632186762E-02 -8.04916374032535E-04 -2.69814583600626E-02 5.76281569597292E-02 1.68618438963025E-02 -1.51203350971515E-03 3.16797831434395E-02 - 12.53114403413805 1.35860623871452E-01 1.89634769797005E-01 8.11552106371754E-04 2.44407114418966E-03 2.46898040486481E-01 7.76703216135123E-02 -3.26912542232151E-02 -2.32206312619776E-02 - 4.36072428815407 -2.12263002734065E-01 -2.69307828139988E-01 -1.88870676898386E-02 -4.49406026705892E-01 5.78572230578369E-01 1.81107650826189E-01 -5.14161437776740E-02 4.94567239012421E-02 - 1.52360546268927 -5.44461279411785E-01 -6.44475664186943E-01 -1.38182305724109E-01 -1.38614280977348E-01 6.52857929025903E-01 2.25027899014485E-01 -1.64729625002971E-01 5.18047375584788E-02 - 0.55661077823868 -3.20753701210862E-01 -9.77932878667765E-02 -1.61619344694509E-01 8.58535228899342E-01 3.02684159996443E-01 9.02693267360224E-03 4.75789784986204E-01 4.40317064693898E-01 - 0.16291206601077 3.36792868608022E-01 -5.01673429370170E-01 7.70135451546433E-01 1.92730538181472E-01 2.38457393949193E-01 -7.55364167412647E-01 4.88602476155624E-01 8.72918531861712E-01 - 0.05681478450624 6.49708218737436E-01 -4.59666259746727E-01 -6.01097493126986E-01 6.21170836533404E-02 1.62084614319643E-01 -5.82742612062753E-01 -7.09958609536335E-01 1.93550031059094E-01 - -Mg TZVP-MOLOPT-SCAN-GTH-q10 TZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 1 7 4 2 - 30.79059135930717 4.01880715163205E-02 6.02514632186762E-02 -8.04916374032535E-04 -2.69814583600626E-02 5.76281569597292E-02 1.68618438963025E-02 - 12.53114403413805 1.35860623871452E-01 1.89634769797005E-01 8.11552106371754E-04 2.44407114418966E-03 2.46898040486481E-01 7.76703216135123E-02 - 4.36072428815407 -2.12263002734065E-01 -2.69307828139988E-01 -1.88870676898386E-02 -4.49406026705892E-01 5.78572230578369E-01 1.81107650826189E-01 - 1.52360546268927 -5.44461279411785E-01 -6.44475664186943E-01 -1.38182305724109E-01 -1.38614280977348E-01 6.52857929025903E-01 2.25027899014485E-01 - 0.55661077823868 -3.20753701210862E-01 -9.77932878667765E-02 -1.61619344694509E-01 8.58535228899342E-01 3.02684159996443E-01 9.02693267360224E-03 - 0.16291206601077 3.36792868608022E-01 -5.01673429370170E-01 7.70135451546433E-01 1.92730538181472E-01 2.38457393949193E-01 -7.55364167412647E-01 - 0.05681478450624 6.49708218737436E-01 -4.59666259746727E-01 -6.01097493126986E-01 6.21170836533404E-02 1.62084614319643E-01 -5.82742612062753E-01 - -Mg DZVP-MOLOPT-SCAN-GTH-q10 DZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 1 7 3 2 - 30.79059135930717 4.01880715163205E-02 6.02514632186762E-02 -8.04916374032535E-04 5.76281569597292E-02 1.68618438963025E-02 - 12.53114403413805 1.35860623871452E-01 1.89634769797005E-01 8.11552106371754E-04 2.46898040486481E-01 7.76703216135123E-02 - 4.36072428815407 -2.12263002734065E-01 -2.69307828139988E-01 -1.88870676898386E-02 5.78572230578369E-01 1.81107650826189E-01 - 1.52360546268927 -5.44461279411785E-01 -6.44475664186943E-01 -1.38182305724109E-01 6.52857929025903E-01 2.25027899014485E-01 - 0.55661077823868 -3.20753701210862E-01 -9.77932878667765E-02 -1.61619344694509E-01 3.02684159996443E-01 9.02693267360224E-03 - 0.16291206601077 3.36792868608022E-01 -5.01673429370170E-01 7.70135451546433E-01 2.38457393949193E-01 -7.55364167412647E-01 - 0.05681478450624 6.49708218737436E-01 -4.59666259746727E-01 -6.01097493126986E-01 1.62084614319643E-01 -5.82742612062753E-01 - -############################################################################################################################# -# Aluminium -############################################################################################################################# - -Al TZV2P-MOLOPT-SCAN-GTH-q3 TZV2P-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 3 4 3 3 2 1 - 0.95791739052556 1.14689332804671E-01 -5.73044740427166E-01 -7.65871836564280E-01 1.17382740743192E-01 -6.53173101228858E-02 -5.50913819305111E-01 2.92793759072556E-01 -5.96309104156761E-01 2.09420939869661E-01 - 0.33961040779561 1.06865292583101E-01 5.72189703068084E-01 -1.31151654776556E-01 -6.96162503439069E-01 4.87500718077411E-01 3.63833368906761E-01 7.52630299192440E-01 5.98233251118505E-01 7.95443802878010E-01 - 0.15217379439230 -8.47775135008315E-01 2.96993214273918E-01 -4.07082485211356E-01 -7.00904770655842E-01 -3.81772078180171E-01 -5.30643798384466E-01 5.54992235724637E-01 -5.28101725001885E-01 5.58973347008795E-01 - 0.05336998977337 -5.06659142465208E-01 -5.05977963795723E-01 4.80128549079487E-01 -1.01545868714324E-01 -7.82513117586097E-01 5.31541534223544E-01 1.99507056694822E-01 8.74128000122299E-02 1.04693952742562E-01 - -Al TZVP-MOLOPT-SCAN-GTH-q3 TZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 2 4 3 3 1 - 0.95791739052556 1.14689332804671E-01 -5.73044740427166E-01 -7.65871836564280E-01 1.17382740743192E-01 -6.53173101228858E-02 -5.50913819305111E-01 2.92793759072556E-01 - 0.33961040779561 1.06865292583101E-01 5.72189703068084E-01 -1.31151654776556E-01 -6.96162503439069E-01 4.87500718077411E-01 3.63833368906761E-01 7.52630299192440E-01 - 0.15217379439230 -8.47775135008315E-01 2.96993214273918E-01 -4.07082485211356E-01 -7.00904770655842E-01 -3.81772078180171E-01 -5.30643798384466E-01 5.54992235724637E-01 - 0.05336998977337 -5.06659142465208E-01 -5.05977963795723E-01 4.80128549079487E-01 -1.01545868714324E-01 -7.82513117586097E-01 5.31541534223544E-01 1.99507056694822E-01 - -Al DZVP-MOLOPT-SCAN-GTH-q3 DZVP-MOLOPT-MGGA-GTH-q3 - 1 - 2 0 2 4 2 2 1 - 0.95791739052556 1.14689332804671E-01 -5.73044740427166E-01 1.17382740743192E-01 -6.53173101228858E-02 2.92793759072556E-01 - 0.33961040779561 1.06865292583101E-01 5.72189703068084E-01 -6.96162503439069E-01 4.87500718077411E-01 7.52630299192440E-01 - 0.15217379439230 -8.47775135008315E-01 2.96993214273918E-01 -7.00904770655842E-01 -3.81772078180171E-01 5.54992235724637E-01 - 0.05336998977337 -5.06659142465208E-01 -5.05977963795723E-01 -1.01545868714324E-01 -7.82513117586097E-01 1.99507056694822E-01 - -############################################################################################################################# -# Silicon -############################################################################################################################# - -Si TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.21644582823379 -6.11580870028070E-02 -6.06882894624584E-01 -6.41585834751340E-01 1.17073061093317E-01 9.11259094992426E-02 -7.39801068261266E-01 2.61631217642108E-01 -7.91411738460293E-01 2.11355942854239E-01 - 0.42372905166864 4.27090290417921E-02 5.14932476767906E-01 1.23061489973821E-01 -7.02338753239435E-01 -5.77887340790268E-01 1.58522578151459E-01 7.89594199172867E-01 5.02515866894713E-01 7.93837499579578E-01 - 0.16879040618436 -8.19906861559985E-01 3.91687188688344E-01 -3.93517620720646E-01 -7.00406312787509E-01 5.52818836443346E-01 -3.22766031747926E-01 5.52270008986534E-01 -3.46667045974444E-01 5.69547983036268E-01 - 0.04908092112256 -5.67616389473841E-01 -4.61647964144950E-01 6.46813240830930E-01 -4.94486710814650E-02 5.93408479924001E-01 5.68671311361318E-01 5.55692699401403E-02 3.11002087077471E-02 -2.76728151939403E-02 - -Si TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.21644582823379 -6.11580870028070E-02 -6.06882894624584E-01 -6.41585834751340E-01 1.17073061093317E-01 9.11259094992426E-02 -7.39801068261266E-01 2.61631217642108E-01 - 0.42372905166864 4.27090290417921E-02 5.14932476767906E-01 1.23061489973821E-01 -7.02338753239435E-01 -5.77887340790268E-01 1.58522578151459E-01 7.89594199172867E-01 - 0.16879040618436 -8.19906861559985E-01 3.91687188688344E-01 -3.93517620720646E-01 -7.00406312787509E-01 5.52818836443346E-01 -3.22766031747926E-01 5.52270008986534E-01 - 0.04908092112256 -5.67616389473841E-01 -4.61647964144950E-01 6.46813240830930E-01 -4.94486710814650E-02 5.93408479924001E-01 5.68671311361318E-01 5.55692699401403E-02 - -Si DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.21644582823379 -6.11580870028070E-02 -6.06882894624584E-01 1.17073061093317E-01 9.11259094992426E-02 2.61631217642108E-01 - 0.42372905166864 4.27090290417921E-02 5.14932476767906E-01 -7.02338753239435E-01 -5.77887340790268E-01 7.89594199172867E-01 - 0.16879040618436 -8.19906861559985E-01 3.91687188688344E-01 -7.00406312787509E-01 5.52818836443346E-01 5.52270008986534E-01 - 0.04908092112256 -5.67616389473841E-01 -4.61647964144950E-01 -4.94486710814650E-02 5.93408479924001E-01 5.55692699401403E-02 - -############################################################################################################################# -# Phosphorous -############################################################################################################################# - -P TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.51742916393594 3.67476636985091E-01 2.94114631954703E-01 -7.14579620472493E-01 1.04407902626154E-01 1.49675885044532E-01 -5.68663100482053E-01 2.48418902614388E-01 1.62977738693010E-01 1.57233142646473E-01 - 0.57853573960743 -2.68022642057556E-01 -3.43441325547082E-01 3.27913067673586E-01 -4.98667597011555E-01 -6.24512053742729E-01 3.89640632833173E-01 7.61832629648219E-01 5.25717612753167E-01 7.53675297675537E-01 - 0.22221583015814 -8.57162475466123E-01 -1.79271660194195E-02 -5.08051985490939E-01 -7.82439209728714E-01 6.85974050650459E-02 -5.43437171440360E-01 5.98121133591899E-01 -7.45022825628662E-01 6.34221628104183E-01 - 0.07960375197843 -2.41655281894277E-01 8.91752911907287E-01 3.51755833061800E-01 -3.58076110120508E-01 7.63463306377272E-01 4.79039138372224E-01 -1.22557242904662E-02 -3.76829188922393E-01 -7.08110935665029E-02 - -P TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.51742916393594 3.67476636985091E-01 2.94114631954703E-01 -7.14579620472493E-01 1.04407902626154E-01 1.49675885044532E-01 -5.68663100482053E-01 2.48418902614388E-01 - 0.57853573960743 -2.68022642057556E-01 -3.43441325547082E-01 3.27913067673586E-01 -4.98667597011555E-01 -6.24512053742729E-01 3.89640632833173E-01 7.61832629648219E-01 - 0.22221583015814 -8.57162475466123E-01 -1.79271660194195E-02 -5.08051985490939E-01 -7.82439209728714E-01 6.85974050650459E-02 -5.43437171440360E-01 5.98121133591899E-01 - 0.07960375197843 -2.41655281894277E-01 8.91752911907287E-01 3.51755833061800E-01 -3.58076110120508E-01 7.63463306377272E-01 4.79039138372224E-01 -1.22557242904662E-02 - -P DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.51742916393594 3.67476636985091E-01 2.94114631954703E-01 1.04407902626154E-01 1.49675885044532E-01 2.48418902614388E-01 - 0.57853573960743 -2.68022642057556E-01 -3.43441325547082E-01 -4.98667597011555E-01 -6.24512053742729E-01 7.61832629648219E-01 - 0.22221583015814 -8.57162475466123E-01 -1.79271660194195E-02 -7.82439209728714E-01 6.85974050650459E-02 5.98121133591899E-01 - 0.07960375197843 -2.41655281894277E-01 8.91752911907287E-01 -3.58076110120508E-01 7.63463306377272E-01 -1.22557242904662E-02 - -############################################################################################################################# -# Sulfur -############################################################################################################################# - -S TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.88982592125518 3.26660680903398E-01 -1.40113335745630E-01 1.93795547447914E-01 2.05757289488259E-01 1.31587103765163E-01 -9.69040236129065E-01 8.63181897573166E-02 -8.64361605545401E-02 -1.04408317769072E-01 - 1.15800216982202 -7.89841314278472E-02 -1.32842309185549E-01 -9.64892424437983E-01 -3.49827240399351E-01 -1.70936424818098E-01 -1.31538381888276E-01 3.62126019596262E-01 9.26019712676593E-01 5.14360683415711E-01 - 0.37325162853195 -7.39935765807641E-01 5.77184184804776E-01 5.61299447894682E-02 -8.28100896626626E-01 -3.25058953530420E-01 -2.04724337489893E-01 9.02338526329730E-01 -3.67114746487850E-01 8.44332730372367E-01 - 0.12418523801761 -5.82708648479647E-01 -7.93460516250008E-01 1.68152681660109E-01 -3.86695933135065E-01 9.20761776749454E-01 4.17925889658122E-02 2.17253538404969E-01 1.55898939737292E-02 1.07862092315605E-01 - -S TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.88982592125518 3.26660680903398E-01 -1.40113335745630E-01 1.93795547447914E-01 2.05757289488259E-01 1.31587103765163E-01 -9.69040236129065E-01 8.63181897573166E-02 - 1.15800216982202 -7.89841314278472E-02 -1.32842309185549E-01 -9.64892424437983E-01 -3.49827240399351E-01 -1.70936424818098E-01 -1.31538381888276E-01 3.62126019596262E-01 - 0.37325162853195 -7.39935765807641E-01 5.77184184804776E-01 5.61299447894682E-02 -8.28100896626626E-01 -3.25058953530420E-01 -2.04724337489893E-01 9.02338526329730E-01 - 0.12418523801761 -5.82708648479647E-01 -7.93460516250008E-01 1.68152681660109E-01 -3.86695933135065E-01 9.20761776749454E-01 4.17925889658122E-02 2.17253538404969E-01 - -S DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.88982592125518 3.26660680903398E-01 -1.40113335745630E-01 2.05757289488259E-01 1.31587103765163E-01 8.63181897573166E-02 - 1.15800216982202 -7.89841314278472E-02 -1.32842309185549E-01 -3.49827240399351E-01 -1.70936424818098E-01 3.62126019596262E-01 - 0.37325162853195 -7.39935765807641E-01 5.77184184804776E-01 -8.28100896626626E-01 -3.25058953530420E-01 9.02338526329730E-01 - 0.12418523801761 -5.82708648479647E-01 -7.93460516250008E-01 -3.86695933135065E-01 9.20761776749454E-01 2.17253538404969E-01 - -############################################################################################################################# -# Chlor -############################################################################################################################# - -Cl TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.99031135450461 4.85018816633289E-01 1.94158525239581E-01 -1.02487019822790E-01 3.26464872695311E-01 1.51626624474172E-01 -3.04303079631876E-01 1.14349988907458E-01 -6.94120784194127E-02 -3.74274318976047E-02 - 1.46501921747017 -3.69443122264159E-01 8.84925501203065E-02 -9.21581198729358E-01 -4.91090003440862E-01 -1.60659090706497E-01 -8.51979523656754E-01 2.49763916797096E-01 9.08906621638742E-01 2.75533996785233E-01 - 0.40655378963524 -5.57894471564660E-01 -6.37209072162332E-01 2.04948617227288E-01 -6.93734950650820E-01 -3.56105172703454E-01 4.21045721459141E-01 9.48735957067629E-01 -2.80461592308605E-01 9.57496717801440E-01 - 0.13370286337397 -5.63047320854067E-01 7.40564739914084E-01 3.13337787719621E-01 -4.13501044329990E-01 9.07957669331436E-01 6.51999036588087E-02 1.56339853108561E-01 3.00685902147853E-01 -7.66827187609711E-02 - -Cl TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.99031135450461 4.85018816633289E-01 1.94158525239581E-01 -1.02487019822790E-01 3.26464872695311E-01 1.51626624474172E-01 -3.04303079631876E-01 1.14349988907458E-01 - 1.46501921747017 -3.69443122264159E-01 8.84925501203065E-02 -9.21581198729358E-01 -4.91090003440862E-01 -1.60659090706497E-01 -8.51979523656754E-01 2.49763916797096E-01 - 0.40655378963524 -5.57894471564660E-01 -6.37209072162332E-01 2.04948617227288E-01 -6.93734950650820E-01 -3.56105172703454E-01 4.21045721459141E-01 9.48735957067629E-01 - 0.13370286337397 -5.63047320854067E-01 7.40564739914084E-01 3.13337787719621E-01 -4.13501044329990E-01 9.07957669331436E-01 6.51999036588087E-02 1.56339853108561E-01 - -Cl DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.99031135450461 4.85018816633289E-01 1.94158525239581E-01 3.26464872695311E-01 1.51626624474172E-01 1.14349988907458E-01 - 1.46501921747017 -3.69443122264159E-01 8.84925501203065E-02 -4.91090003440862E-01 -1.60659090706497E-01 2.49763916797096E-01 - 0.40655378963524 -5.57894471564660E-01 -6.37209072162332E-01 -6.93734950650820E-01 -3.56105172703454E-01 9.48735957067629E-01 - 0.13370286337397 -5.63047320854067E-01 7.40564739914084E-01 -4.13501044329990E-01 9.07957669331436E-01 1.56339853108561E-01 - -############################################################################################################################# -# Argon -############################################################################################################################# - -Ar TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 24.59133605025138 1.84785732654439E-03 -5.65242611135002E-03 -8.44094179126325E-02 4.06498450760120E-03 -4.62325427296476E-04 -9.71711119841010E-01 2.01176349761505E-02 -7.07473782503280E-01 -1.99884579720215E-02 - 2.28271447849430 3.09112193410408E-01 4.66228289926727E-01 -9.49266374497768E-03 2.57077898680501E-01 -2.26699508707886E-01 -6.18538693829468E-02 -3.12711399710358E-01 -4.02762883803310E-01 5.14811485584709E-02 - 1.64523798392110 -2.37439978096589E-01 -3.03756824230101E-01 -8.85065316269465E-01 -4.24830720838024E-01 3.50051196518728E-01 -1.98777231694749E-01 7.22339845443581E-01 -2.35838460323718E-01 2.78768060279529E-01 - 0.45626779536827 -3.74373332939365E-01 -6.32711184705825E-01 4.55590291157492E-01 -4.92428319795070E-01 5.86952197556956E-01 1.10629216515732E-01 6.01126011462974E-01 2.08507760397824E-01 9.30614578905452E-01 - 0.14689653825012 -8.41375719695827E-01 5.38523518736973E-01 4.33798575670630E-02 -7.14792024582689E-01 -6.93944087521228E-01 1.41558126780217E-02 -1.36673067139487E-01 4.88024221721592E-01 -2.30640471269938E-01 - -Ar TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 24.59133605025138 1.84785732654439E-03 -5.65242611135002E-03 -8.44094179126325E-02 4.06498450760120E-03 -4.62325427296476E-04 -9.71711119841010E-01 2.01176349761505E-02 - 2.28271447849430 3.09112193410408E-01 4.66228289926727E-01 -9.49266374497768E-03 2.57077898680501E-01 -2.26699508707886E-01 -6.18538693829468E-02 -3.12711399710358E-01 - 1.64523798392110 -2.37439978096589E-01 -3.03756824230101E-01 -8.85065316269465E-01 -4.24830720838024E-01 3.50051196518728E-01 -1.98777231694749E-01 7.22339845443581E-01 - 0.45626779536827 -3.74373332939365E-01 -6.32711184705825E-01 4.55590291157492E-01 -4.92428319795070E-01 5.86952197556956E-01 1.10629216515732E-01 6.01126011462974E-01 - 0.14689653825012 -8.41375719695827E-01 5.38523518736973E-01 4.33798575670630E-02 -7.14792024582689E-01 -6.93944087521228E-01 1.41558126780217E-02 -1.36673067139487E-01 - -Ar DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 24.59133605025138 1.84785732654439E-03 -5.65242611135002E-03 4.06498450760120E-03 -4.62325427296476E-04 2.01176349761505E-02 - 2.28271447849430 3.09112193410408E-01 4.66228289926727E-01 2.57077898680501E-01 -2.26699508707886E-01 -3.12711399710358E-01 - 1.64523798392110 -2.37439978096589E-01 -3.03756824230101E-01 -4.24830720838024E-01 3.50051196518728E-01 7.22339845443581E-01 - 0.45626779536827 -3.74373332939365E-01 -6.32711184705825E-01 -4.92428319795070E-01 5.86952197556956E-01 6.01126011462974E-01 - 0.14689653825012 -8.41375719695827E-01 5.38523518736973E-01 -7.14792024582689E-01 -6.93944087521228E-01 -1.36673067139487E-01 - -############################################################################################################################# -# Potassium -############################################################################################################################# - -K TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 4 3 2 - 2.89323842622084 -6.74529457445985E-02 2.34020109950133E-01 4.03097692934648E-01 -1.74393305506665E-01 5.80413469786502E-01 -1.68717032335087E-01 1.05483419260802E-01 -2.28538086037732E-01 -1.97693552063800E-01 - 2.73325630981316 -3.84692229708750E-01 -1.34150406936207E-01 -3.84217098503436E-01 -5.42212004895815E-01 -6.10957294556207E-01 1.54844125248861E-01 7.27948380207240E-04 3.60921413158146E-01 3.10840833750063E-01 - 0.88571300706887 6.50878052440854E-01 -1.99248763028580E-01 -6.81221871310689E-02 -6.76614445114837E-01 -3.23708268750550E-01 1.55183569554020E-01 2.96689670746637E-01 3.08554863905753E-01 1.95811027523642E-01 - 0.34850224860432 5.13684796387750E-01 -3.19302676628855E-01 -3.44250247051729E-01 4.64064945196602E-01 -3.35578668804748E-01 1.88509255647008E-02 7.49489568613811E-02 3.60569952628435E-01 5.71403786412231E-01 - 0.12864140143795 2.82293676045817E-01 2.43896953496132E-02 6.80126179044559E-01 -4.51807558054413E-02 8.12916103047726E-03 2.86186640185663E-01 -9.11962662064133E-01 5.91035443358690E-01 -1.39236897605497E-01 - 0.03206198236607 2.83298358250632E-01 8.85996123212602E-01 -3.22752206455535E-01 -1.97087632230934E-02 2.69045012675664E-01 9.17179245949790E-01 2.52100603907941E-01 4.92916206539777E-01 -6.92866564545483E-01 - -K TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 4 3 1 - 2.89323842622084 -6.74529457445985E-02 2.34020109950133E-01 4.03097692934648E-01 -1.74393305506665E-01 5.80413469786502E-01 -1.68717032335087E-01 1.05483419260802E-01 -2.28538086037732E-01 - 2.73325630981316 -3.84692229708750E-01 -1.34150406936207E-01 -3.84217098503436E-01 -5.42212004895815E-01 -6.10957294556207E-01 1.54844125248861E-01 7.27948380207240E-04 3.60921413158146E-01 - 0.88571300706887 6.50878052440854E-01 -1.99248763028580E-01 -6.81221871310689E-02 -6.76614445114837E-01 -3.23708268750550E-01 1.55183569554020E-01 2.96689670746637E-01 3.08554863905753E-01 - 0.34850224860432 5.13684796387750E-01 -3.19302676628855E-01 -3.44250247051729E-01 4.64064945196602E-01 -3.35578668804748E-01 1.88509255647008E-02 7.49489568613811E-02 3.60569952628435E-01 - 0.12864140143795 2.82293676045817E-01 2.43896953496132E-02 6.80126179044559E-01 -4.51807558054413E-02 8.12916103047726E-03 2.86186640185663E-01 -9.11962662064133E-01 5.91035443358690E-01 - 0.03206198236607 2.83298358250632E-01 8.85996123212602E-01 -3.22752206455535E-01 -1.97087632230934E-02 2.69045012675664E-01 9.17179245949790E-01 2.52100603907941E-01 4.92916206539777E-01 - -K DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 3 2 1 - 2.89323842622084 -6.74529457445985E-02 2.34020109950133E-01 4.03097692934648E-01 5.80413469786502E-01 -1.68717032335087E-01 -2.28538086037732E-01 - 2.73325630981316 -3.84692229708750E-01 -1.34150406936207E-01 -3.84217098503436E-01 -6.10957294556207E-01 1.54844125248861E-01 3.60921413158146E-01 - 0.88571300706887 6.50878052440854E-01 -1.99248763028580E-01 -6.81221871310689E-02 -3.23708268750550E-01 1.55183569554020E-01 3.08554863905753E-01 - 0.34850224860432 5.13684796387750E-01 -3.19302676628855E-01 -3.44250247051729E-01 -3.35578668804748E-01 1.88509255647008E-02 3.60569952628435E-01 - 0.12864140143795 2.82293676045817E-01 2.43896953496132E-02 6.80126179044559E-01 8.12916103047726E-03 2.86186640185663E-01 5.91035443358690E-01 - 0.03206198236607 2.83298358250632E-01 8.85996123212602E-01 -3.22752206455535E-01 2.69045012675664E-01 9.17179245949790E-01 4.92916206539777E-01 - -############################################################################################################################# -# Calcium -############################################################################################################################# - -Ca TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 4.90934186905579 -1.78762685816523E-01 1.91016535721163E-01 2.93668470455499E-01 5.54412541011705E-01 -1.35435977351307E-01 7.57408206144971E-02 -4.13039327917840E-02 -2.38146599906699E-01 3.17389731295035E-01 - 4.04682028201733 2.69813927944579E-01 -4.05067607729010E-01 -5.18162615495568E-01 6.78465476994821E-01 8.38878701273654E-02 -8.35537632626196E-02 1.03749039084222E-01 3.76575713557954E-01 -3.64995306583436E-01 - 1.27928275443354 -1.14900713298343E-01 2.20111217000299E-01 2.17731253389031E-01 1.22004219658409E-01 5.95208948989584E-01 -2.30815341691021E-01 1.92011663510275E-01 3.52601748414984E-01 -1.56040979917028E-02 - 0.51670653009855 4.59325570441337E-01 6.48830013298755E-01 1.80683987764627E-01 3.24851697706035E-01 6.35936808454367E-01 -3.54766615641255E-01 3.96294764201981E-02 4.21731424778355E-01 -2.57059330690626E-01 - 0.19163784258782 -7.41133469029174E-01 -9.25090763470517E-02 1.64205050094657E-01 3.27582194737209E-01 2.98397468583820E-01 2.40200589620237E-01 -9.14916566296792E-01 6.28485328694399E-01 9.30419444288569E-02 - 0.05051789553235 3.48974746871223E-01 -5.66961773875966E-01 7.33654845788975E-01 6.77316873356702E-02 3.56215601458930E-01 8.66285576441103E-01 3.34692133781776E-01 3.22951595283574E-01 8.31301626275432E-01 - -Ca TZVP-MOLOPT-SCAN-GTH-q10 TZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 4.90934186905579 -1.78762685816523E-01 1.91016535721163E-01 2.93668470455499E-01 5.54412541011705E-01 -1.35435977351307E-01 7.57408206144971E-02 -2.38146599906699E-01 - 4.04682028201733 2.69813927944579E-01 -4.05067607729010E-01 -5.18162615495568E-01 6.78465476994821E-01 8.38878701273654E-02 -8.35537632626196E-02 3.76575713557954E-01 - 1.27928275443354 -1.14900713298343E-01 2.20111217000299E-01 2.17731253389031E-01 1.22004219658409E-01 5.95208948989584E-01 -2.30815341691021E-01 3.52601748414984E-01 - 0.51670653009855 4.59325570441337E-01 6.48830013298755E-01 1.80683987764627E-01 3.24851697706035E-01 6.35936808454367E-01 -3.54766615641255E-01 4.21731424778355E-01 - 0.19163784258782 -7.41133469029174E-01 -9.25090763470517E-02 1.64205050094657E-01 3.27582194737209E-01 2.98397468583820E-01 2.40200589620237E-01 6.28485328694399E-01 - 0.05051789553235 3.48974746871223E-01 -5.66961773875966E-01 7.33654845788975E-01 6.77316873356702E-02 3.56215601458930E-01 8.66285576441103E-01 3.22951595283574E-01 - -Ca DZVP-MOLOPT-SCAN-GTH-q10 DZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 4.90934186905579 -1.78762685816523E-01 1.91016535721163E-01 2.93668470455499E-01 -1.35435977351307E-01 7.57408206144971E-02 -2.38146599906699E-01 - 4.04682028201733 2.69813927944579E-01 -4.05067607729010E-01 -5.18162615495568E-01 8.38878701273654E-02 -8.35537632626196E-02 3.76575713557954E-01 - 1.27928275443354 -1.14900713298343E-01 2.20111217000299E-01 2.17731253389031E-01 5.95208948989584E-01 -2.30815341691021E-01 3.52601748414984E-01 - 0.51670653009855 4.59325570441337E-01 6.48830013298755E-01 1.80683987764627E-01 6.35936808454367E-01 -3.54766615641255E-01 4.21731424778355E-01 - 0.19163784258782 -7.41133469029174E-01 -9.25090763470517E-02 1.64205050094657E-01 2.98397468583820E-01 2.40200589620237E-01 6.28485328694399E-01 - 0.05051789553235 3.48974746871223E-01 -5.66961773875966E-01 7.33654845788975E-01 3.56215601458930E-01 8.66285576441103E-01 3.22951595283574E-01 - -############################################################################################################################# -# Scandium -############################################################################################################################# - -Sc TZV2P-MOLOPT-SCAN-GTH-q11 TZV2P-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 6 4 3 3 2 - 7.74111055034005 5.11797207825017E-03 -2.09673631207013E-03 -4.27709777785516E-03 7.40010619203484E-02 -1.23551687719907E-01 3.75756953809262E-02 6.44607436470571E-03 7.85054307834796E-02 -1.62186900165470E-02 -5.11330732749020E-02 1.54636664657410E-02 7.12318060077024E-03 - 3.45355795924811 4.50808339430573E-01 2.45002388262899E-02 -2.18727523618310E-01 8.59597236872773E-01 6.67327415659694E-02 -4.65514802106956E-02 -2.58752709188538E-02 2.82868792344244E-01 -8.15045784840639E-02 -5.32647175652947E-01 -4.83393102024145E-02 -1.92565640054265E-02 - 1.41775878426822 -4.65755424917820E-01 6.09957683236823E-02 3.07922376170088E-01 3.79051706443854E-01 6.69919738833877E-01 -1.58394150628206E-01 3.61938861619967E-01 4.89807596026181E-01 -7.81903943181449E-02 -5.40962534017098E-01 -1.74705788259271E-02 -1.68478448265935E-01 - 0.55196817678589 -3.12489386345202E-01 4.58979341205675E-01 5.39491614211971E-01 2.39192411600291E-01 6.08238921941579E-01 -3.97822111516088E-01 -2.50659587056995E-01 7.27813214678689E-01 -3.67277310774191E-01 5.64037153942014E-01 -8.03854189170103E-01 -5.78864455495114E-01 - 0.18842857321588 -4.66749294334802E-01 -7.88848289951266E-01 -5.29414842525769E-02 2.25953228292766E-01 3.49330221079016E-01 6.84951154712293E-01 -6.19760091919666E-01 3.79695835358809E-01 8.64298447474353E-01 1.94725126355416E-02 -4.12975816761461E-01 6.18398297327322E-01 - 0.05330923733076 -5.14113811602878E-01 4.03399551348616E-01 -7.50646244605448E-01 6.05670363669207E-02 1.98753806659479E-01 5.86439939892211E-01 6.49119695287046E-01 5.44607018968868E-03 3.24153961414258E-01 3.20179390499848E-01 -4.24721535017898E-01 5.03679407498213E-01 - -Sc TZVP-MOLOPT-SCAN-GTH-q11 TZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 6 4 3 3 1 - 7.74111055034005 5.11797207825017E-03 -2.09673631207013E-03 -4.27709777785516E-03 7.40010619203484E-02 -1.23551687719907E-01 3.75756953809262E-02 6.44607436470571E-03 7.85054307834796E-02 -1.62186900165470E-02 -5.11330732749020E-02 1.54636664657410E-02 - 3.45355795924811 4.50808339430573E-01 2.45002388262899E-02 -2.18727523618310E-01 8.59597236872773E-01 6.67327415659694E-02 -4.65514802106956E-02 -2.58752709188538E-02 2.82868792344244E-01 -8.15045784840639E-02 -5.32647175652947E-01 -4.83393102024145E-02 - 1.41775878426822 -4.65755424917820E-01 6.09957683236823E-02 3.07922376170088E-01 3.79051706443854E-01 6.69919738833877E-01 -1.58394150628206E-01 3.61938861619967E-01 4.89807596026181E-01 -7.81903943181449E-02 -5.40962534017098E-01 -1.74705788259271E-02 - 0.55196817678589 -3.12489386345202E-01 4.58979341205675E-01 5.39491614211971E-01 2.39192411600291E-01 6.08238921941579E-01 -3.97822111516088E-01 -2.50659587056995E-01 7.27813214678689E-01 -3.67277310774191E-01 5.64037153942014E-01 -8.03854189170103E-01 - 0.18842857321588 -4.66749294334802E-01 -7.88848289951266E-01 -5.29414842525769E-02 2.25953228292766E-01 3.49330221079016E-01 6.84951154712293E-01 -6.19760091919666E-01 3.79695835358809E-01 8.64298447474353E-01 1.94725126355416E-02 -4.12975816761461E-01 - 0.05330923733076 -5.14113811602878E-01 4.03399551348616E-01 -7.50646244605448E-01 6.05670363669207E-02 1.98753806659479E-01 5.86439939892211E-01 6.49119695287046E-01 5.44607018968868E-03 3.24153961414258E-01 3.20179390499848E-01 -4.24721535017898E-01 - -Sc DZVP-MOLOPT-SCAN-GTH-q11 DZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 6 3 2 2 1 - 7.74111055034005 5.11797207825017E-03 -2.09673631207013E-03 -4.27709777785516E-03 -1.23551687719907E-01 3.75756953809262E-02 7.85054307834796E-02 -1.62186900165470E-02 1.54636664657410E-02 - 3.45355795924811 4.50808339430573E-01 2.45002388262899E-02 -2.18727523618310E-01 6.67327415659694E-02 -4.65514802106956E-02 2.82868792344244E-01 -8.15045784840639E-02 -4.83393102024145E-02 - 1.41775878426822 -4.65755424917820E-01 6.09957683236823E-02 3.07922376170088E-01 6.69919738833877E-01 -1.58394150628206E-01 4.89807596026181E-01 -7.81903943181449E-02 -1.74705788259271E-02 - 0.55196817678589 -3.12489386345202E-01 4.58979341205675E-01 5.39491614211971E-01 6.08238921941579E-01 -3.97822111516088E-01 7.27813214678689E-01 -3.67277310774191E-01 -8.03854189170103E-01 - 0.18842857321588 -4.66749294334802E-01 -7.88848289951266E-01 -5.29414842525769E-02 3.49330221079016E-01 6.84951154712293E-01 3.79695835358809E-01 8.64298447474353E-01 -4.12975816761461E-01 - 0.05330923733076 -5.14113811602878E-01 4.03399551348616E-01 -7.50646244605448E-01 1.98753806659479E-01 5.86439939892211E-01 5.44607018968868E-03 3.24153961414258E-01 -4.24721535017898E-01 - -############################################################################################################################# -# Titanium -############################################################################################################################# - -Ti TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 4 3 3 2 - 7.30839183404830 1.20752236227308E-02 -2.36556654143540E-02 3.49519301483436E-03 6.22599630582433E-02 -1.64593526561838E-01 3.15706804568044E-02 2.09746365053071E-02 1.00600318255584E-01 -4.19089758690335E-02 2.16530092051314E-02 8.85723367205818E-03 9.09907088439040E-03 - 3.76305520240655 1.95612366964202E-01 -4.30543027723794E-01 1.33514082887031E-01 5.44932017510103E-01 1.24198436083993E-01 -3.57426440307381E-02 -1.55609349593537E-02 2.77804056667896E-01 -1.14333422694434E-01 9.78290548317067E-02 -2.99085285434037E-02 -2.39003688392109E-02 - 1.52704380664546 -3.42085124987894E-01 5.20942055304134E-01 -6.95400322229615E-02 -3.24783574186531E-01 6.85593572924906E-01 -2.19605929944421E-01 1.95172311635818E-01 5.10154764509480E-01 -1.78583620265932E-01 1.31333091958582E-01 -3.90109440847529E-02 -9.49439583769583E-02 - 0.59627911888413 -6.14253459235458E-01 3.06074158989301E-01 2.81588677403177E-01 6.39609580017784E-01 6.03461378591467E-01 -2.70507083397622E-01 -1.17984063818016E-01 6.28268062604809E-01 -3.98142447639570E-01 1.90785882248742E-01 -6.00750197028344E-01 -1.60753026025410E-01 - 0.20572025744079 2.89972823723207E-01 3.87801307714148E-01 -7.66195449525644E-01 4.21254337122013E-01 3.00855438873210E-01 7.03435135303617E-01 -6.34342997241366E-01 5.02844830123618E-01 6.68263930889567E-01 -5.41335842848958E-01 -7.87111409714250E-01 -3.44592616940437E-02 - 0.05589223691878 6.19012283760511E-01 5.46462478786903E-01 5.57654289949947E-01 8.44558573240783E-02 1.81012545701073E-01 6.17660035390446E-01 7.38183184062885E-01 6.98062793934948E-02 5.90072289494172E-01 8.02040207571462E-01 -1.30613954238106E-01 9.81479825545732E-01 - -Ti TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 4 3 3 1 - 7.30839183404830 1.20752236227308E-02 -2.36556654143540E-02 3.49519301483436E-03 6.22599630582433E-02 -1.64593526561838E-01 3.15706804568044E-02 2.09746365053071E-02 1.00600318255584E-01 -4.19089758690335E-02 2.16530092051314E-02 8.85723367205818E-03 - 3.76305520240655 1.95612366964202E-01 -4.30543027723794E-01 1.33514082887031E-01 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5.57654289949947E-01 8.44558573240783E-02 1.81012545701073E-01 6.17660035390446E-01 7.38183184062885E-01 6.98062793934948E-02 5.90072289494172E-01 8.02040207571462E-01 -1.30613954238106E-01 - -Ti DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 3 2 2 1 - 7.30839183404830 1.20752236227308E-02 -2.36556654143540E-02 3.49519301483436E-03 -1.64593526561838E-01 3.15706804568044E-02 1.00600318255584E-01 -4.19089758690335E-02 8.85723367205818E-03 - 3.76305520240655 1.95612366964202E-01 -4.30543027723794E-01 1.33514082887031E-01 1.24198436083993E-01 -3.57426440307381E-02 2.77804056667896E-01 -1.14333422694434E-01 -2.99085285434037E-02 - 1.52704380664546 -3.42085124987894E-01 5.20942055304134E-01 -6.95400322229615E-02 6.85593572924906E-01 -2.19605929944421E-01 5.10154764509480E-01 -1.78583620265932E-01 -3.90109440847529E-02 - 0.59627911888413 -6.14253459235458E-01 3.06074158989301E-01 2.81588677403177E-01 6.03461378591467E-01 -2.70507083397622E-01 6.28268062604809E-01 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7.45705450465580E-01 6.42703806945622E-01 -1.34675087350097E-01 - -V DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 7.22340004741833 9.08161356893552E-02 7.09209729576252E-02 1.24950289394135E-02 -1.84557748023086E-01 3.41039905146749E-02 1.43934256646051E-01 -1.72762152912828E-02 9.01841244025497E-03 - 3.66276533585298 3.53594511295345E-01 2.22861606752047E-01 -7.90004002001630E-02 2.10724398950334E-01 -5.06574290582897E-02 3.39103947004727E-01 -2.30741238636970E-02 -3.38272656663103E-02 - 1.54670222880753 -5.16846492961328E-01 -3.57779567280759E-01 3.92145210799483E-01 7.05075179846561E-01 -2.88771063059639E-01 5.59851943233030E-01 -5.68650411073124E-02 -5.26365587093080E-02 - 0.60788264598763 -1.02072604537298E-01 -4.21190662398715E-01 4.47653700524873E-01 5.37626495941789E-01 -2.21561289182611E-01 6.61845688758208E-01 -1.71525729093852E-01 -6.55466342439127E-01 - 0.21712025975429 -5.58847114839365E-01 -1.74648374217973E-01 -7.50994910327521E-01 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3 6 3 2 2 1 - 7.26091619694821 1.46523893943168E-01 2.98926173525624E-02 2.64844375771290E-02 -1.55053392984444E-01 -1.70481945198125E-03 2.70629420000826E-01 -4.85706519221721E-02 1.32099985388150E-03 - 3.45180605461032 3.48478696312358E-01 1.09180897086987E-01 1.14222148579415E-01 1.88126742229102E-01 -3.03077394704748E-02 3.31946784080244E-01 -6.72482032251489E-02 -3.71451720127652E-02 - 1.60747166283345 -6.76648521885136E-01 -4.26715855214902E-01 -1.55661387933353E-01 7.64453367999000E-01 -2.61992989867761E-01 6.53907770421838E-01 -1.18294123165998E-01 -6.55671080794637E-02 - 0.61228707445782 -2.63259198763073E-01 -4.41857437634361E-01 2.89702847508553E-01 5.31413105720689E-01 -1.03020893401422E-01 6.19581785194857E-01 8.05349887987248E-02 -6.47372874645693E-01 - 0.21355916598437 -2.76129283857334E-01 4.22056024978376E-01 -7.53264369093802E-01 2.58858636473382E-01 9.08819729345934E-01 6.86441382661808E-02 9.68964265151364E-01 -7.58173426619825E-01 - 0.08846094915736 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6.62636432238529E-01 1.00708673700343E-01 2.31133982277788E-01 6.11256353876769E-01 7.32279552706509E-01 -2.46137813351114E-02 6.56262728636066E-01 6.79498704716979E-01 -1.53184342512372E-01 -1.52256947563164E-01 - -Mn TZVP-MOLOPT-SCAN-GTH-q15 TZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 1 - 7.74934170008713 1.82580431643633E-01 6.39847387201242E-02 8.72324711658280E-02 2.79300551029129E-01 -1.42880444129994E-01 2.63138338228103E-02 3.61554254352549E-02 2.45031865962487E-01 -7.69656910709146E-02 1.23069323064358E-01 -3.46183157425137E-03 - 3.81178048524725 2.41998043497664E-01 1.12356436722183E-01 8.45403828599263E-02 2.53844087317304E-01 2.83681100425740E-01 -9.38905012526786E-02 -2.16355404451797E-02 3.78385111949361E-01 -1.00042677438891E-01 1.97385719046790E-01 -4.16562295204026E-02 - 1.68389571962191 -6.71861096715988E-01 -5.02988933268315E-01 -8.31177130421650E-02 -2.92820423661320E-01 7.20740227966226E-01 -3.63965600157810E-01 2.06210521892152E-01 6.08528716251917E-01 -2.04388384426719E-01 3.90636496216730E-01 -1.14669107628520E-01 - 0.64810838266292 -1.83671321448065E-01 -4.62944430457746E-01 7.80882287263924E-02 8.27935207146293E-01 4.93161181355529E-01 -9.56768640256380E-02 -2.80635149139722E-01 5.93921891375728E-01 6.44222304702378E-03 -3.35540183755618E-01 -7.49483707429778E-01 - 0.22096342602195 -3.75332171470982E-01 4.98092209481753E-01 -7.30171248833730E-01 2.76028326127624E-01 2.88119536265906E-01 6.89371311675595E-01 -5.83705815473418E-01 2.70421600335237E-01 7.15241820761082E-01 -4.67963933261500E-01 -6.32386353051946E-01 - 0.06411079341593 -5.31125791484576E-01 5.17562288530910E-01 6.62636432238529E-01 1.00708673700343E-01 2.31133982277788E-01 6.11256353876769E-01 7.32279552706509E-01 -2.46137813351114E-02 6.56262728636066E-01 6.79498704716979E-01 -1.53184342512372E-01 - -Mn DZVP-MOLOPT-SCAN-GTH-q15 DZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 6 3 2 2 1 - 7.74934170008713 1.82580431643633E-01 6.39847387201242E-02 8.72324711658280E-02 -1.42880444129994E-01 2.63138338228103E-02 2.45031865962487E-01 -7.69656910709146E-02 -3.46183157425137E-03 - 3.81178048524725 2.41998043497664E-01 1.12356436722183E-01 8.45403828599263E-02 2.83681100425740E-01 -9.38905012526786E-02 3.78385111949361E-01 -1.00042677438891E-01 -4.16562295204026E-02 - 1.68389571962191 -6.71861096715988E-01 -5.02988933268315E-01 -8.31177130421650E-02 7.20740227966226E-01 -3.63965600157810E-01 6.08528716251917E-01 -2.04388384426719E-01 -1.14669107628520E-01 - 0.64810838266292 -1.83671321448065E-01 -4.62944430457746E-01 7.80882287263924E-02 4.93161181355529E-01 -9.56768640256380E-02 5.93921891375728E-01 6.44222304702378E-03 -7.49483707429778E-01 - 0.22096342602195 -3.75332171470982E-01 4.98092209481753E-01 -7.30171248833730E-01 2.88119536265906E-01 6.89371311675595E-01 2.70421600335237E-01 7.15241820761082E-01 -6.32386353051946E-01 - 0.06411079341593 -5.31125791484576E-01 5.17562288530910E-01 6.62636432238529E-01 2.31133982277788E-01 6.11256353876769E-01 -2.46137813351114E-02 6.56262728636066E-01 -1.53184342512372E-01 - -############################################################################################################################# -# Iron -############################################################################################################################# - -Fe TZV2P-MOLOPT-SCAN-GTH-q16 TZV2P-MOLOPT-MGGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 2 - 8.43851409868582 -1.85472649717034E-01 -4.37174048348293E-02 -3.56569478593974E-02 3.61669749345884E-01 -1.09971081801439E-01 -2.48683274710668E-02 9.58280395120469E-03 1.80015474862980E-01 -1.09164987915122E-01 9.57156505144655E-02 -4.06751781825850E-02 2.85965291392569E-02 - 4.90640849391387 -2.98226157859951E-01 -7.92729798704012E-02 -1.25589387238091E-01 3.66022989950071E-01 2.00933495321717E-01 6.94871562032685E-03 1.81443138469762E-02 3.21147616721148E-01 -9.70025484466744E-02 4.51251490983456E-02 6.76129847744914E-02 -5.47284092117524E-02 - 2.21620067061842 6.88125797650973E-01 9.43534866576573E-02 2.04466959142779E-01 -3.55981681181293E-01 7.61131061109302E-01 3.49980725512618E-02 5.34864959605593E-02 5.36611777308705E-01 -3.59103253490858E-01 3.16842381328947E-01 -1.41909345416516E-01 1.38097611738369E-01 - 0.87699991171701 6.29169559415475E-01 -2.30043740717055E-01 -3.81286540785076E-01 6.03069965811342E-01 6.03339692033480E-01 -4.76642164071958E-02 3.52564555425094E-02 5.77218854067460E-01 -1.67303928833143E-01 6.51844829422306E-02 -4.36360203177241E-01 4.26725159976227E-01 - 0.30702256235010 8.13046576332705E-02 2.97028766040037E-01 8.02743640423391E-01 4.88507154735946E-01 4.47301030432146E-02 6.99738990210636E-01 -7.11405210196667E-01 4.68440000897678E-01 4.70273601276861E-01 -7.13185201099432E-01 -5.46714509171985E-01 5.28658194487092E-01 - 0.09467178201060 2.60606932816460E-02 9.17472502167861E-01 -3.89066025344504E-01 7.85275875570698E-02 -4.68191556794390E-02 7.11478660685620E-01 6.99555400051298E-01 1.54560012958742E-01 7.74964837705369E-01 6.12805836032559E-01 6.95937332234094E-01 7.18012702271630E-01 - -Fe TZVP-MOLOPT-SCAN-GTH-q16 TZVP-MOLOPT-MGGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 1 - 8.43851409868582 -1.85472649717034E-01 -4.37174048348293E-02 -3.56569478593974E-02 3.61669749345884E-01 -1.09971081801439E-01 -2.48683274710668E-02 9.58280395120469E-03 1.80015474862980E-01 -1.09164987915122E-01 9.57156505144655E-02 -4.06751781825850E-02 - 4.90640849391387 -2.98226157859951E-01 -7.92729798704012E-02 -1.25589387238091E-01 3.66022989950071E-01 2.00933495321717E-01 6.94871562032685E-03 1.81443138469762E-02 3.21147616721148E-01 -9.70025484466744E-02 4.51251490983456E-02 6.76129847744914E-02 - 2.21620067061842 6.88125797650973E-01 9.43534866576573E-02 2.04466959142779E-01 -3.55981681181293E-01 7.61131061109302E-01 3.49980725512618E-02 5.34864959605593E-02 5.36611777308705E-01 -3.59103253490858E-01 3.16842381328947E-01 -1.41909345416516E-01 - 0.87699991171701 6.29169559415475E-01 -2.30043740717055E-01 -3.81286540785076E-01 6.03069965811342E-01 6.03339692033480E-01 -4.76642164071958E-02 3.52564555425094E-02 5.77218854067460E-01 -1.67303928833143E-01 6.51844829422306E-02 -4.36360203177241E-01 - 0.30702256235010 8.13046576332705E-02 2.97028766040037E-01 8.02743640423391E-01 4.88507154735946E-01 4.47301030432146E-02 6.99738990210636E-01 -7.11405210196667E-01 4.68440000897678E-01 4.70273601276861E-01 -7.13185201099432E-01 -5.46714509171985E-01 - 0.09467178201060 2.60606932816460E-02 9.17472502167861E-01 -3.89066025344504E-01 7.85275875570698E-02 -4.68191556794390E-02 7.11478660685620E-01 6.99555400051298E-01 1.54560012958742E-01 7.74964837705369E-01 6.12805836032559E-01 6.95937332234094E-01 - -Fe DZVP-MOLOPT-SCAN-GTH-q16 DZVP-MOLOPT-MGGA-GTH-q16 - 1 - 2 0 3 6 3 2 2 1 - 8.43851409868582 -1.85472649717034E-01 -4.37174048348293E-02 -3.56569478593974E-02 -1.09971081801439E-01 -2.48683274710668E-02 1.80015474862980E-01 -1.09164987915122E-01 -4.06751781825850E-02 - 4.90640849391387 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-############################################################################################################################# -# Cobalt -############################################################################################################################# - -Co TZV2P-MOLOPT-SCAN-GTH-q17 TZV2P-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 2 - 14.78515183074338 -4.59484896510670E-01 3.36226021844859E-02 5.60703765018214E-01 1.01345944572044E-01 1.67147932939953E-02 6.69384468729572E-03 8.84646741151036E-04 1.62294998300398E-02 -1.34439233228452E-03 -2.17942051350099E-03 2.90996514190052E-05 -3.90129644309292E-02 - 6.65436501525399 1.88025328998741E-01 1.31923423533757E-01 4.32828152647699E-01 1.99117559346977E-01 -4.71734008772280E-02 -4.30287205064610E-02 1.79557518733557E-02 4.20688963829917E-01 -1.96403094970010E-01 9.16855065599061E-02 -4.95562383163282E-03 -2.93016068142451E-01 - 2.45607634261107 -3.16142647681143E-01 -2.76805658062519E-01 -5.76849155339632E-01 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-2.75524446350874E-01 -6.22266766887462E-03 - -Co TZVP-MOLOPT-SCAN-GTH-q17 TZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 1 - 14.78515183074338 -4.59484896510670E-01 3.36226021844859E-02 5.60703765018214E-01 1.01345944572044E-01 1.67147932939953E-02 6.69384468729572E-03 8.84646741151036E-04 1.62294998300398E-02 -1.34439233228452E-03 -2.17942051350099E-03 2.90996514190052E-05 - 6.65436501525399 1.88025328998741E-01 1.31923423533757E-01 4.32828152647699E-01 1.99117559346977E-01 -4.71734008772280E-02 -4.30287205064610E-02 1.79557518733557E-02 4.20688963829917E-01 -1.96403094970010E-01 9.16855065599061E-02 -4.95562383163282E-03 - 2.45607634261107 -3.16142647681143E-01 -2.76805658062519E-01 -5.76849155339632E-01 -2.25826785116451E-01 -7.86679871104898E-01 -2.71509958442108E-01 1.19240710812920E-01 6.08601193381216E-01 -3.00940716319189E-01 1.51842767277548E-01 -2.98573258940352E-02 - 0.90545404886837 -5.88880017816098E-01 -5.06853451232307E-01 7.67630629747021E-02 3.77465348770154E-01 -4.87217189201266E-01 -2.64401451076910E-01 -1.01885490220735E-01 5.49902670731889E-01 -1.14467018281617E-01 -5.64196386527542E-03 -2.56449710893387E-01 - 0.32537751033325 -4.36892485270752E-01 3.34231634191991E-01 1.86057473442566E-01 -7.32193886192187E-01 -3.03384057018172E-01 6.70224051928583E-01 -6.75176175044996E-01 3.72125058867937E-01 7.13225181551015E-01 -5.73866958670258E-01 -9.25961017690189E-01 - 0.10986084654690 -3.40469106941450E-01 7.32279422276294E-01 -3.53562128759350E-01 4.69569466323227E-01 -2.21827840514237E-01 6.36614213638449E-01 7.20565708866113E-01 1.07200651800298E-01 5.90817945126914E-01 7.99485881069120E-01 -2.75524446350874E-01 - -Co DZVP-MOLOPT-SCAN-GTH-q17 DZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 3 2 2 1 - 14.78515183074338 -4.59484896510670E-01 3.36226021844859E-02 5.60703765018214E-01 1.67147932939953E-02 6.69384468729572E-03 1.62294998300398E-02 -1.34439233228452E-03 2.90996514190052E-05 - 6.65436501525399 1.88025328998741E-01 1.31923423533757E-01 4.32828152647699E-01 -4.71734008772280E-02 -4.30287205064610E-02 4.20688963829917E-01 -1.96403094970010E-01 -4.95562383163282E-03 - 2.45607634261107 -3.16142647681143E-01 -2.76805658062519E-01 -5.76849155339632E-01 -7.86679871104898E-01 -2.71509958442108E-01 6.08601193381216E-01 -3.00940716319189E-01 -2.98573258940352E-02 - 0.90545404886837 -5.88880017816098E-01 -5.06853451232307E-01 7.67630629747021E-02 -4.87217189201266E-01 -2.64401451076910E-01 5.49902670731889E-01 -1.14467018281617E-01 -2.56449710893387E-01 - 0.32537751033325 -4.36892485270752E-01 3.34231634191991E-01 1.86057473442566E-01 -3.03384057018172E-01 6.70224051928583E-01 3.72125058867937E-01 7.13225181551015E-01 -9.25961017690189E-01 - 0.10986084654690 -3.40469106941450E-01 7.32279422276294E-01 -3.53562128759350E-01 -2.21827840514237E-01 6.36614213638449E-01 1.07200651800298E-01 5.90817945126914E-01 -2.75524446350874E-01 - -############################################################################################################################# -# Nickel -############################################################################################################################# - -Ni TZV2P-MOLOPT-SCAN-GTH-q18 TZV2P-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 2 - 9.89902768171957 -2.24658453715686E-01 1.20884284107892E-01 1.88759936857591E-02 8.23718057747784E-01 -1.50783263915234E-01 4.41295785117380E-02 2.26884684348651E-02 1.54073493868512E-01 -1.10950389576709E-01 3.12053825944554E-02 -4.22167872050695E-02 6.55226791257014E-03 - 5.29113639904767 -1.29567372325709E-01 7.18530810415333E-02 1.99475245486420E-02 -1.91260557737356E-01 3.64233351763869E-01 -1.44985752154093E-01 -1.87481709215743E-02 4.50922577755166E-01 -1.46381475948302E-01 1.05429148228139E-01 8.46640848425029E-02 -4.00108361118003E-02 - 2.05332171178252 7.87894376235133E-01 -3.20736089592328E-01 -2.53088894336112E-01 -1.48729446701559E-02 7.26972937724245E-01 -4.01126210974588E-01 1.05650053471818E-01 6.09367419422354E-01 -3.73630659663931E-01 1.53836806869802E-01 -1.63900556859426E-02 -3.93987952437182E-02 - 0.70577760316176 2.85762554209640E-01 1.09283458695835E-02 -3.48784728374081E-01 4.96672515254118E-01 3.74593811931878E-01 -7.07858876218887E-02 -2.17217847685535E-01 5.55937902202679E-01 9.83652521021705E-02 -1.19323516326788E-01 4.95047455091495E-01 -1.87945551349304E-01 - 0.21506982828529 1.15291589789882E-01 -5.58096641268514E-01 7.72588853429025E-01 1.94248050243468E-01 3.96775823440618E-01 8.55104755079581E-01 -2.79796316249298E-01 3.01582091647677E-01 7.91618298081220E-01 -3.82709074823603E-01 7.94211162247563E-01 -2.80167623014241E-01 - 0.05559249774783 4.65844329186310E-01 7.52170988336390E-01 4.65454059495376E-01 1.64579305749901E-02 1.35488902120697E-01 2.82691865457303E-01 9.28709983659465E-01 3.97847508000655E-02 4.36265231290483E-01 8.96404383162085E-01 3.39024702137299E-01 9.39673618047637E-01 - -Ni TZVP-MOLOPT-SCAN-GTH-q18 TZVP-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 1 - 9.89902768171957 -2.24658453715686E-01 1.20884284107892E-01 1.88759936857591E-02 8.23718057747784E-01 -1.50783263915234E-01 4.41295785117380E-02 2.26884684348651E-02 1.54073493868512E-01 -1.10950389576709E-01 3.12053825944554E-02 -4.22167872050695E-02 - 5.29113639904767 -1.29567372325709E-01 7.18530810415333E-02 1.99475245486420E-02 -1.91260557737356E-01 3.64233351763869E-01 -1.44985752154093E-01 -1.87481709215743E-02 4.50922577755166E-01 -1.46381475948302E-01 1.05429148228139E-01 8.46640848425029E-02 - 2.05332171178252 7.87894376235133E-01 -3.20736089592328E-01 -2.53088894336112E-01 -1.48729446701559E-02 7.26972937724245E-01 -4.01126210974588E-01 1.05650053471818E-01 6.09367419422354E-01 -3.73630659663931E-01 1.53836806869802E-01 -1.63900556859426E-02 - 0.70577760316176 2.85762554209640E-01 1.09283458695835E-02 -3.48784728374081E-01 4.96672515254118E-01 3.74593811931878E-01 -7.07858876218887E-02 -2.17217847685535E-01 5.55937902202679E-01 9.83652521021705E-02 -1.19323516326788E-01 4.95047455091495E-01 - 0.21506982828529 1.15291589789882E-01 -5.58096641268514E-01 7.72588853429025E-01 1.94248050243468E-01 3.96775823440618E-01 8.55104755079581E-01 -2.79796316249298E-01 3.01582091647677E-01 7.91618298081220E-01 -3.82709074823603E-01 7.94211162247563E-01 - 0.05559249774783 4.65844329186310E-01 7.52170988336390E-01 4.65454059495376E-01 1.64579305749901E-02 1.35488902120697E-01 2.82691865457303E-01 9.28709983659465E-01 3.97847508000655E-02 4.36265231290483E-01 8.96404383162085E-01 3.39024702137299E-01 - -Ni DZVP-MOLOPT-SCAN-GTH-q18 DZVP-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 6 3 2 2 1 - 9.89902768171957 -2.24658453715686E-01 1.20884284107892E-01 1.88759936857591E-02 -1.50783263915234E-01 4.41295785117380E-02 1.54073493868512E-01 -1.10950389576709E-01 -4.22167872050695E-02 - 5.29113639904767 -1.29567372325709E-01 7.18530810415333E-02 1.99475245486420E-02 3.64233351763869E-01 -1.44985752154093E-01 4.50922577755166E-01 -1.46381475948302E-01 8.46640848425029E-02 - 2.05332171178252 7.87894376235133E-01 -3.20736089592328E-01 -2.53088894336112E-01 7.26972937724245E-01 -4.01126210974588E-01 6.09367419422354E-01 -3.73630659663931E-01 -1.63900556859426E-02 - 0.70577760316176 2.85762554209640E-01 1.09283458695835E-02 -3.48784728374081E-01 3.74593811931878E-01 -7.07858876218887E-02 5.55937902202679E-01 9.83652521021705E-02 4.95047455091495E-01 - 0.21506982828529 1.15291589789882E-01 -5.58096641268514E-01 7.72588853429025E-01 3.96775823440618E-01 8.55104755079581E-01 3.01582091647677E-01 7.91618298081220E-01 7.94211162247563E-01 - 0.05559249774783 4.65844329186310E-01 7.52170988336390E-01 4.65454059495376E-01 1.35488902120697E-01 2.82691865457303E-01 3.97847508000655E-02 4.36265231290483E-01 3.39024702137299E-01 - -############################################################################################################################# -# Copper -############################################################################################################################# - -Cu TZV2P-MOLOPT-SCAN-GTH-q11 TZV2P-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 6 3 3 3 2 - 5.65240151392427 9.34946928187012E-03 -1.81497964918803E-02 4.21468225849815E-03 2.19518591658879E-04 1.21317852770714E-02 -3.22927113471538E-03 4.61094264668138E-01 -1.07538093659651E-01 5.23330541004596E-02 -4.64758275123521E-03 6.25452391693581E-03 - 2.49414607296889 -7.21864524951982E-02 9.17956843558251E-02 -1.24467847952456E-01 -8.71016643320889E-03 -5.39869312828648E-02 3.05561060034446E-02 6.17253297925181E-01 -2.07776530038065E-01 2.21572563158495E-01 3.16676793970179E-03 -2.87629846164562E-02 - 0.92712731453668 5.12498338236543E-01 -4.32827124256355E-01 6.85517026779708E-01 9.61374162945959E-04 5.83139796318445E-01 -1.57695102571695E-01 5.03452157221248E-01 -1.84124219367373E-01 1.11016424409125E-01 -2.89433597457571E-01 -3.31717919904160E-01 - 0.35846305664006 -2.57185676407875E-01 5.04269437821269E-01 6.68091059069600E-01 3.62922799686481E-01 -4.90744533392599E-01 -7.64411014202123E-01 3.63170969348284E-01 6.68356979211999E-01 -6.29855246594768E-01 -7.96051796193997E-01 -4.33681506389625E-01 - 0.14077874544103 -7.16663285777937E-01 -9.99551097506959E-02 2.61148188784093E-01 5.01552192327373E-01 -4.17189323025588E-01 6.22839195596966E-01 1.31330022511779E-01 -1.03899093140632E-01 -2.34875030144760E-01 -3.26423873013661E-01 4.22545367366345E-01 - 0.05643017732234 -3.90251738591494E-01 -7.34592491006457E-01 3.51533223216880E-03 7.85274219882039E-01 4.91944184522049E-01 -4.39919153180914E-02 6.15275782847950E-02 6.73696274743234E-01 6.95671109624978E-01 -4.19458647689172E-01 7.22822631628153E-01 - -Cu TZVP-MOLOPT-SCAN-GTH-q11 TZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 6 3 3 3 1 - 5.65240151392427 9.34946928187012E-03 -1.81497964918803E-02 4.21468225849815E-03 2.19518591658879E-04 1.21317852770714E-02 -3.22927113471538E-03 4.61094264668138E-01 -1.07538093659651E-01 5.23330541004596E-02 -4.64758275123521E-03 - 2.49414607296889 -7.21864524951982E-02 9.17956843558251E-02 -1.24467847952456E-01 -8.71016643320889E-03 -5.39869312828648E-02 3.05561060034446E-02 6.17253297925181E-01 -2.07776530038065E-01 2.21572563158495E-01 3.16676793970179E-03 - 0.92712731453668 5.12498338236543E-01 -4.32827124256355E-01 6.85517026779708E-01 9.61374162945959E-04 5.83139796318445E-01 -1.57695102571695E-01 5.03452157221248E-01 -1.84124219367373E-01 1.11016424409125E-01 -2.89433597457571E-01 - 0.35846305664006 -2.57185676407875E-01 5.04269437821269E-01 6.68091059069600E-01 3.62922799686481E-01 -4.90744533392599E-01 -7.64411014202123E-01 3.63170969348284E-01 6.68356979211999E-01 -6.29855246594768E-01 -7.96051796193997E-01 - 0.14077874544103 -7.16663285777937E-01 -9.99551097506959E-02 2.61148188784093E-01 5.01552192327373E-01 -4.17189323025588E-01 6.22839195596966E-01 1.31330022511779E-01 -1.03899093140632E-01 -2.34875030144760E-01 -3.26423873013661E-01 - 0.05643017732234 -3.90251738591494E-01 -7.34592491006457E-01 3.51533223216880E-03 7.85274219882039E-01 4.91944184522049E-01 -4.39919153180914E-02 6.15275782847950E-02 6.73696274743234E-01 6.95671109624978E-01 -4.19458647689172E-01 - -Cu DZVP-MOLOPT-SCAN-GTH-q11 DZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 6 2 2 2 1 - 5.65240151392427 9.34946928187012E-03 -1.81497964918803E-02 2.19518591658879E-04 1.21317852770714E-02 4.61094264668138E-01 -1.07538093659651E-01 -4.64758275123521E-03 - 2.49414607296889 -7.21864524951982E-02 9.17956843558251E-02 -8.71016643320889E-03 -5.39869312828648E-02 6.17253297925181E-01 -2.07776530038065E-01 3.16676793970179E-03 - 0.92712731453668 5.12498338236543E-01 -4.32827124256355E-01 9.61374162945959E-04 5.83139796318445E-01 5.03452157221248E-01 -1.84124219367373E-01 -2.89433597457571E-01 - 0.35846305664006 -2.57185676407875E-01 5.04269437821269E-01 3.62922799686481E-01 -4.90744533392599E-01 3.63170969348284E-01 6.68356979211999E-01 -7.96051796193997E-01 - 0.14077874544103 -7.16663285777937E-01 -9.99551097506959E-02 5.01552192327373E-01 -4.17189323025588E-01 1.31330022511779E-01 -1.03899093140632E-01 -3.26423873013661E-01 - 0.05643017732234 -3.90251738591494E-01 -7.34592491006457E-01 7.85274219882039E-01 4.91944184522049E-01 6.15275782847950E-02 6.73696274743234E-01 -4.19458647689172E-01 - -############################################################################################################################# -# Zink -############################################################################################################################# - -Zn TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 2 - 6.04382953444229 -2.66408508071794E-03 -2.62163267369708E-02 -5.67391280951127E-02 1.41026326688286E-03 -1.60318164904771E-03 -7.69946262901187E-03 5.34483551040061E-01 -8.46558734712945E-02 1.14285914731560E-02 3.43760849370001E-03 8.57129957707725E-04 - 2.60060910254355 -7.95105729967860E-03 1.27513319937465E-01 2.42138008334423E-01 -9.78860923450652E-03 -6.47343939644865E-03 -4.16715503000505E-01 6.20812666357545E-01 -1.63312985529165E-01 9.83954142398866E-02 -3.28338662579280E-03 -3.68329176932476E-03 - 0.99998428559199 2.35308083564452E-01 -5.17689068918312E-01 -6.05309256010719E-01 -4.51859591265253E-02 -2.30939983538051E-01 -4.57951294914878E-01 4.95219170538143E-01 -2.08647114752203E-01 4.52457624570166E-02 1.21840166609002E-01 -1.03893402756307E-02 - 0.38225630340981 -8.30015218939410E-02 3.78291115622660E-01 3.12883496656316E-01 1.50390318663142E-01 5.49952969844241E-01 5.62073153956413E-01 2.79408592285528E-01 7.62767419416487E-01 -2.96557617040370E-01 7.30107263388806E-01 -1.27571515229844E-01 - 0.14636472658245 -7.01576953096031E-01 3.94239273783774E-01 -5.86068684883441E-01 -1.51812350349789E-01 8.02070657185106E-01 -5.13628183122149E-01 7.48849162745631E-02 4.91199944116150E-01 -9.21045000713120E-02 6.54700979797983E-01 -8.68691711602111E-02 - 0.05498346095033 -6.67428135004439E-01 -6.45385398208576E-01 3.61078904077359E-01 -9.75805403611939E-01 -2.92684170493856E-02 1.91909818467367E-01 1.67214615460268E-04 3.15495027103357E-01 9.44304448562610E-01 1.53109069030118E-01 9.87955978727046E-01 - -Zn TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 1 - 6.04382953444229 -2.66408508071794E-03 -2.62163267369708E-02 -5.67391280951127E-02 1.41026326688286E-03 -1.60318164904771E-03 -7.69946262901187E-03 5.34483551040061E-01 -8.46558734712945E-02 1.14285914731560E-02 3.43760849370001E-03 - 2.60060910254355 -7.95105729967860E-03 1.27513319937465E-01 2.42138008334423E-01 -9.78860923450652E-03 -6.47343939644865E-03 -4.16715503000505E-01 6.20812666357545E-01 -1.63312985529165E-01 9.83954142398866E-02 -3.28338662579280E-03 - 0.99998428559199 2.35308083564452E-01 -5.17689068918312E-01 -6.05309256010719E-01 -4.51859591265253E-02 -2.30939983538051E-01 -4.57951294914878E-01 4.95219170538143E-01 -2.08647114752203E-01 4.52457624570166E-02 1.21840166609002E-01 - 0.38225630340981 -8.30015218939410E-02 3.78291115622660E-01 3.12883496656316E-01 1.50390318663142E-01 5.49952969844241E-01 5.62073153956413E-01 2.79408592285528E-01 7.62767419416487E-01 -2.96557617040370E-01 7.30107263388806E-01 - 0.14636472658245 -7.01576953096031E-01 3.94239273783774E-01 -5.86068684883441E-01 -1.51812350349789E-01 8.02070657185106E-01 -5.13628183122149E-01 7.48849162745631E-02 4.91199944116150E-01 -9.21045000713120E-02 6.54700979797983E-01 - 0.05498346095033 -6.67428135004439E-01 -6.45385398208576E-01 3.61078904077359E-01 -9.75805403611939E-01 -2.92684170493856E-02 1.91909818467367E-01 1.67214615460268E-04 3.15495027103357E-01 9.44304448562610E-01 1.53109069030118E-01 - -Zn DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 2 2 2 1 - 6.04382953444229 -2.66408508071794E-03 -2.62163267369708E-02 1.41026326688286E-03 -1.60318164904771E-03 5.34483551040061E-01 -8.46558734712945E-02 3.43760849370001E-03 - 2.60060910254355 -7.95105729967860E-03 1.27513319937465E-01 -9.78860923450652E-03 -6.47343939644865E-03 6.20812666357545E-01 -1.63312985529165E-01 -3.28338662579280E-03 - 0.99998428559199 2.35308083564452E-01 -5.17689068918312E-01 -4.51859591265253E-02 -2.30939983538051E-01 4.95219170538143E-01 -2.08647114752203E-01 1.21840166609002E-01 - 0.38225630340981 -8.30015218939410E-02 3.78291115622660E-01 1.50390318663142E-01 5.49952969844241E-01 2.79408592285528E-01 7.62767419416487E-01 7.30107263388806E-01 - 0.14636472658245 -7.01576953096031E-01 3.94239273783774E-01 -1.51812350349789E-01 8.02070657185106E-01 7.48849162745631E-02 4.91199944116150E-01 6.54700979797983E-01 - 0.05498346095033 -6.67428135004439E-01 -6.45385398208576E-01 -9.75805403611939E-01 -2.92684170493856E-02 1.67214615460268E-04 3.15495027103357E-01 1.53109069030118E-01 - -############################################################################################################################# -# Gallium -############################################################################################################################# - -Ga TZV2P-MOLOPT-SCAN-GTH-q13 TZV2P-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 6.89010681504731 -1.00469728652648E-03 1.00801627953481E-02 -8.64686744424502E-02 -1.96489450436847E-03 7.08852897929661E-04 2.31516781769154E-02 -4.81277227660649E-01 -1.78539248439201E-01 1.59884455654276E-02 2.39206418720624E-03 -1.31520399533670E-03 - 2.96034340827396 -1.72736677326940E-02 -5.55298837906591E-02 2.68846547344464E-01 3.04621489174615E-02 -1.17536064015880E-02 -8.92922252277091E-02 -6.08782582148693E-01 -2.88230156579142E-01 7.65314195492359E-02 -4.41061191556223E-04 9.37177249199917E-04 - 1.07623937183923 4.33120330380426E-01 3.16591356342834E-01 -5.80808112030008E-01 2.03835620324502E-01 -6.15333061346797E-02 -5.62744194797812E-01 -4.59014022471521E-01 -2.40362249949366E-01 2.11561051550760E-02 1.13910257199639E-01 -1.22911553904400E-01 - 0.38673850184903 -3.56196069806072E-01 -3.85627281702338E-01 2.80546767588740E-01 -6.73411857205305E-01 2.12758346483258E-01 4.69735123182296E-01 -3.89227147073514E-01 6.44460072310667E-01 -3.22484929536224E-01 9.30832128658341E-01 -7.46210413419516E-02 - 0.15005696753666 -8.03903013668917E-01 1.32767328353845E-01 -5.52444947608172E-01 -7.06900527612882E-01 -3.07054599336113E-01 -5.82053573363111E-01 -1.74723466552842E-01 5.81683889608200E-01 -3.07280436454754E-02 3.32231566075950E-01 -4.91231331888937E-02 - 0.05966733926010 -1.97412499265660E-01 8.54546178706492E-01 4.46099462428479E-01 6.57826055714801E-02 -9.25487094198785E-01 3.39665160587579E-01 -7.09652252792540E-02 2.71271395786605E-01 9.42602242836598E-01 1.00956780647782E-01 9.88386948431033E-01 - -Ga TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 6.89010681504731 -1.00469728652648E-03 1.00801627953481E-02 -8.64686744424502E-02 -1.96489450436847E-03 7.08852897929661E-04 2.31516781769154E-02 -4.81277227660649E-01 -1.78539248439201E-01 1.59884455654276E-02 2.39206418720624E-03 - 2.96034340827396 -1.72736677326940E-02 -5.55298837906591E-02 2.68846547344464E-01 3.04621489174615E-02 -1.17536064015880E-02 -8.92922252277091E-02 -6.08782582148693E-01 -2.88230156579142E-01 7.65314195492359E-02 -4.41061191556223E-04 - 1.07623937183923 4.33120330380426E-01 3.16591356342834E-01 -5.80808112030008E-01 2.03835620324502E-01 -6.15333061346797E-02 -5.62744194797812E-01 -4.59014022471521E-01 -2.40362249949366E-01 2.11561051550760E-02 1.13910257199639E-01 - 0.38673850184903 -3.56196069806072E-01 -3.85627281702338E-01 2.80546767588740E-01 -6.73411857205305E-01 2.12758346483258E-01 4.69735123182296E-01 -3.89227147073514E-01 6.44460072310667E-01 -3.22484929536224E-01 9.30832128658341E-01 - 0.15005696753666 -8.03903013668917E-01 1.32767328353845E-01 -5.52444947608172E-01 -7.06900527612882E-01 -3.07054599336113E-01 -5.82053573363111E-01 -1.74723466552842E-01 5.81683889608200E-01 -3.07280436454754E-02 3.32231566075950E-01 - 0.05966733926010 -1.97412499265660E-01 8.54546178706492E-01 4.46099462428479E-01 6.57826055714801E-02 -9.25487094198785E-01 3.39665160587579E-01 -7.09652252792540E-02 2.71271395786605E-01 9.42602242836598E-01 1.00956780647782E-01 - -Ga DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 6.89010681504731 -1.00469728652648E-03 1.00801627953481E-02 -1.96489450436847E-03 7.08852897929661E-04 -4.81277227660649E-01 -1.78539248439201E-01 2.39206418720624E-03 - 2.96034340827396 -1.72736677326940E-02 -5.55298837906591E-02 3.04621489174615E-02 -1.17536064015880E-02 -6.08782582148693E-01 -2.88230156579142E-01 -4.41061191556223E-04 - 1.07623937183923 4.33120330380426E-01 3.16591356342834E-01 2.03835620324502E-01 -6.15333061346797E-02 -4.59014022471521E-01 -2.40362249949366E-01 1.13910257199639E-01 - 0.38673850184903 -3.56196069806072E-01 -3.85627281702338E-01 -6.73411857205305E-01 2.12758346483258E-01 -3.89227147073514E-01 6.44460072310667E-01 9.30832128658341E-01 - 0.15005696753666 -8.03903013668917E-01 1.32767328353845E-01 -7.06900527612882E-01 -3.07054599336113E-01 -1.74723466552842E-01 5.81683889608200E-01 3.32231566075950E-01 - 0.05966733926010 -1.97412499265660E-01 8.54546178706492E-01 6.57826055714801E-02 -9.25487094198785E-01 -7.09652252792540E-02 2.71271395786605E-01 1.00956780647782E-01 - -############################################################################################################################# -# Germanium -############################################################################################################################# - -Ge TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 2.75685223256765 -1.13857905623199E-01 6.84678356211965E-02 -1.36784928406898E-01 3.27481903703110E-02 -2.20117078405980E-02 -9.42196046095226E-01 -1.00024313083624E-01 3.36175703428676E-02 -1.67760505290777E-01 - 1.53930896607690 4.56251856575909E-01 -2.42998727476068E-01 8.35513105025322E-01 6.95377535580427E-02 -9.74260012467572E-04 3.34352007464360E-01 2.11345675808045E-01 -7.31744970897891E-02 3.06803447350785E-01 - 0.30147820048971 -7.08075152262500E-01 4.64079624010001E-01 5.30674435201772E-01 -9.79458220639382E-01 1.86154020335334E-01 -1.13120928711198E-02 9.49549156541298E-01 -1.95317073421459E-01 9.34115834189069E-01 - 0.09090532317765 -5.26782876948912E-01 -8.49054695828894E-01 3.99046177145621E-02 -1.86423310987406E-01 -9.82273493609779E-01 1.86381968535143E-02 2.09008472127564E-01 9.77428561466246E-01 7.18029656456923E-02 - -Ge TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 2.75685223256765 -1.13857905623199E-01 6.84678356211965E-02 -1.36784928406898E-01 3.27481903703110E-02 -2.20117078405980E-02 -9.42196046095226E-01 -1.00024313083624E-01 - 1.53930896607690 4.56251856575909E-01 -2.42998727476068E-01 8.35513105025322E-01 6.95377535580427E-02 -9.74260012467572E-04 3.34352007464360E-01 2.11345675808045E-01 - 0.30147820048971 -7.08075152262500E-01 4.64079624010001E-01 5.30674435201772E-01 -9.79458220639382E-01 1.86154020335334E-01 -1.13120928711198E-02 9.49549156541298E-01 - 0.09090532317765 -5.26782876948912E-01 -8.49054695828894E-01 3.99046177145621E-02 -1.86423310987406E-01 -9.82273493609779E-01 1.86381968535143E-02 2.09008472127564E-01 - -Ge DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 2.75685223256765 -1.13857905623199E-01 6.84678356211965E-02 3.27481903703110E-02 -2.20117078405980E-02 -1.00024313083624E-01 - 1.53930896607690 4.56251856575909E-01 -2.42998727476068E-01 6.95377535580427E-02 -9.74260012467572E-04 2.11345675808045E-01 - 0.30147820048971 -7.08075152262500E-01 4.64079624010001E-01 -9.79458220639382E-01 1.86154020335334E-01 9.49549156541298E-01 - 0.09090532317765 -5.26782876948912E-01 -8.49054695828894E-01 -1.86423310987406E-01 -9.82273493609779E-01 2.09008472127564E-01 - -############################################################################################################################# -# Arsenium -############################################################################################################################# - -As TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.11137079422517 5.28713185321421E-01 4.31667105966122E-01 -2.61256753948594E-01 4.39613642251686E-01 -3.19888583163016E-01 -6.76364797179891E-01 -1.73668663512295E-01 1.04473021701959E-01 -3.57320670584934E-01 - 0.94732441889350 -3.18903714939958E-01 -4.27318991877757E-01 -8.21294195601199E-01 -4.97691429007576E-01 3.39199432552710E-01 9.81458409036026E-02 3.22086119647528E-01 -2.93520714479278E-01 5.81733083250026E-01 - 0.25490347118824 -4.53189970278908E-01 -2.60431565321286E-01 4.84741915951343E-01 -5.09732539507454E-01 2.89865748241714E-01 -7.28546081729273E-01 9.18464427695282E-01 -3.24893048395429E-02 7.28025238290696E-01 - 0.08891075403399 6.42947617697875E-01 -7.50491431391269E-01 1.49151023153866E-01 -5.47006238726658E-01 -8.35818692848005E-01 4.60289240158190E-02 1.50076053728200E-01 9.49671218358796E-01 -6.23523105981344E-02 - -As TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.11137079422517 5.28713185321421E-01 4.31667105966122E-01 -2.61256753948594E-01 4.39613642251686E-01 -3.19888583163016E-01 -6.76364797179891E-01 -1.73668663512295E-01 - 0.94732441889350 -3.18903714939958E-01 -4.27318991877757E-01 -8.21294195601199E-01 -4.97691429007576E-01 3.39199432552710E-01 9.81458409036026E-02 3.22086119647528E-01 - 0.25490347118824 -4.53189970278908E-01 -2.60431565321286E-01 4.84741915951343E-01 -5.09732539507454E-01 2.89865748241714E-01 -7.28546081729273E-01 9.18464427695282E-01 - 0.08891075403399 6.42947617697875E-01 -7.50491431391269E-01 1.49151023153866E-01 -5.47006238726658E-01 -8.35818692848005E-01 4.60289240158190E-02 1.50076053728200E-01 - -As DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.11137079422517 5.28713185321421E-01 4.31667105966122E-01 4.39613642251686E-01 -3.19888583163016E-01 -1.73668663512295E-01 - 0.94732441889350 -3.18903714939958E-01 -4.27318991877757E-01 -4.97691429007576E-01 3.39199432552710E-01 3.22086119647528E-01 - 0.25490347118824 -4.53189970278908E-01 -2.60431565321286E-01 -5.09732539507454E-01 2.89865748241714E-01 9.18464427695282E-01 - 0.08891075403399 6.42947617697875E-01 -7.50491431391269E-01 -5.47006238726658E-01 -8.35818692848005E-01 1.50076053728200E-01 - -############################################################################################################################# -# Selenium -############################################################################################################################# - -Se TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.23220952675706 6.97571657758413E-01 1.21750383639229E-01 -4.96337870596336E-01 1.09587698376094E-01 6.49389481349321E-01 9.20998027358021E-02 4.70735518749884E-01 1.62126651698036E-01 -5.28851322402390E-01 - 1.12361421811006 -6.21881994652836E-01 6.10187608044315E-02 -7.76450823679988E-01 -1.44976063578501E-01 -6.77125347587749E-01 -3.15282869918470E-01 -6.04742101657621E-01 -1.10947868591555E-01 6.94537070992491E-01 - 0.28597022796543 -3.02662488005911E-01 -4.04247012376929E-01 2.95887113378979E-01 -1.95288114620274E-01 -2.60058099408363E-01 9.35302115944415E-01 -6.32439196102021E-01 5.21848547642021E-02 4.84417777381070E-01 - 0.09766483067920 -1.87221754539530E-01 9.04454480832462E-01 2.51443140202350E-01 -9.63760877833278E-01 2.28395162162292E-01 -1.31621769407266E-01 -1.12764023978532E-01 9.79123209916614E-01 -5.72184652677749E-02 - -Se TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.23220952675706 6.97571657758413E-01 1.21750383639229E-01 -4.96337870596336E-01 1.09587698376094E-01 6.49389481349321E-01 9.20998027358021E-02 4.70735518749884E-01 - 1.12361421811006 -6.21881994652836E-01 6.10187608044315E-02 -7.76450823679988E-01 -1.44976063578501E-01 -6.77125347587749E-01 -3.15282869918470E-01 -6.04742101657621E-01 - 0.28597022796543 -3.02662488005911E-01 -4.04247012376929E-01 2.95887113378979E-01 -1.95288114620274E-01 -2.60058099408363E-01 9.35302115944415E-01 -6.32439196102021E-01 - 0.09766483067920 -1.87221754539530E-01 9.04454480832462E-01 2.51443140202350E-01 -9.63760877833278E-01 2.28395162162292E-01 -1.31621769407266E-01 -1.12764023978532E-01 - -Se DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.23220952675706 6.97571657758413E-01 1.21750383639229E-01 1.09587698376094E-01 6.49389481349321E-01 4.70735518749884E-01 - 1.12361421811006 -6.21881994652836E-01 6.10187608044315E-02 -1.44976063578501E-01 -6.77125347587749E-01 -6.04742101657621E-01 - 0.28597022796543 -3.02662488005911E-01 -4.04247012376929E-01 -1.95288114620274E-01 -2.60058099408363E-01 -6.32439196102021E-01 - 0.09766483067920 -1.87221754539530E-01 9.04454480832462E-01 -9.63760877833278E-01 2.28395162162292E-01 -1.12764023978532E-01 - -############################################################################################################################# -# Bromium -############################################################################################################################# - -Br TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.48868967914847 5.42777466432867E-01 3.83134907861750E-01 4.74155294809371E-02 2.00403944824351E-01 5.97065864679586E-01 -3.70785903254560E-01 4.11192328305167E-01 -3.52554184713237E-01 -4.68833055897990E-01 - 1.32821760778964 -5.50671548407333E-01 -6.20477571669448E-02 -6.82886709509383E-01 -2.24208139900405E-01 -6.17269769685676E-01 -7.23491038973052E-01 -5.53847111516952E-01 -6.28674191454575E-01 6.59777207883543E-01 - 0.35664461938764 -1.21736934457928E-01 -7.49902806972828E-01 4.75481942765975E-01 -1.27832198600497E-01 -3.94869771969151E-01 5.82129517739218E-01 -7.13859776934774E-01 1.71066072056140E-01 5.84493654477100E-01 - 0.11859133700631 -6.22361299002576E-01 5.35727074453582E-01 5.52570748088409E-01 -9.45107347290350E-01 3.26447925175887E-01 1.42742793198173E-02 -1.20741314726733E-01 6.71722194684234E-01 5.70681130821135E-02 - -Br TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.48868967914847 5.42777466432867E-01 3.83134907861750E-01 4.74155294809371E-02 2.00403944824351E-01 5.97065864679586E-01 -3.70785903254560E-01 4.11192328305167E-01 - 1.32821760778964 -5.50671548407333E-01 -6.20477571669448E-02 -6.82886709509383E-01 -2.24208139900405E-01 -6.17269769685676E-01 -7.23491038973052E-01 -5.53847111516952E-01 - 0.35664461938764 -1.21736934457928E-01 -7.49902806972828E-01 4.75481942765975E-01 -1.27832198600497E-01 -3.94869771969151E-01 5.82129517739218E-01 -7.13859776934774E-01 - 0.11859133700631 -6.22361299002576E-01 5.35727074453582E-01 5.52570748088409E-01 -9.45107347290350E-01 3.26447925175887E-01 1.42742793198173E-02 -1.20741314726733E-01 - -Br DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.48868967914847 5.42777466432867E-01 3.83134907861750E-01 2.00403944824351E-01 5.97065864679586E-01 4.11192328305167E-01 - 1.32821760778964 -5.50671548407333E-01 -6.20477571669448E-02 -2.24208139900405E-01 -6.17269769685676E-01 -5.53847111516952E-01 - 0.35664461938764 -1.21736934457928E-01 -7.49902806972828E-01 -1.27832198600497E-01 -3.94869771969151E-01 -7.13859776934774E-01 - 0.11859133700631 -6.22361299002576E-01 5.35727074453582E-01 -9.45107347290350E-01 3.26447925175887E-01 -1.20741314726733E-01 - -############################################################################################################################# -# Krypton -############################################################################################################################# - -Kr TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 3 4 3 3 2 1 - 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 1.92004994510813E-01 6.19372570673507E-01 -1.79945165584764E-01 -3.92530611171424E-01 5.67782424614722E-01 -1.46888822277129E-01 -5.91258639493084E-02 - 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -9.31425962472188E-01 -6.17774698655777E-01 1.94152322082872E-01 -7.36368024258097E-01 -6.62959199657033E-01 -6.23318639186982E-01 3.34395002861273E-01 - 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 3.02762656972722E-01 -3.81289333770424E-01 1.40992411512485E-01 5.51044724192032E-01 -4.80179676509759E-01 7.30036937052810E-01 9.37236111196775E-01 - 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 6.25662213856481E-02 2.98915513734170E-01 9.53963182260403E-01 -5.61819221304954E-03 -8.68083875885108E-02 -2.38628620393024E-01 7.91996599891948E-02 - -Kr TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 3 3 1 - 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 1.92004994510813E-01 6.19372570673507E-01 -1.79945165584764E-01 -3.92530611171424E-01 5.67782424614722E-01 - 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -9.31425962472188E-01 -6.17774698655777E-01 1.94152322082872E-01 -7.36368024258097E-01 -6.62959199657033E-01 - 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 3.02762656972722E-01 -3.81289333770424E-01 1.40992411512485E-01 5.51044724192032E-01 -4.80179676509759E-01 - 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 6.25662213856481E-02 2.98915513734170E-01 9.53963182260403E-01 -5.61819221304954E-03 -8.68083875885108E-02 - -Kr DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 2 2 1 - 1.80739894788004 2.77756825054504E-01 -4.14285569233001E-01 6.19372570673507E-01 -1.79945165584764E-01 5.67782424614722E-01 - 1.65111167180844 -1.39800850990444E-01 1.17108013441431E-01 -6.17774698655777E-01 1.94152322082872E-01 -6.62959199657033E-01 - 0.41967761989538 -4.31204822578797E-01 7.32096837383230E-01 -3.81289333770424E-01 1.40992411512485E-01 -4.80179676509759E-01 - 0.12928062725261 -8.46976545828028E-01 -5.27908515754920E-01 2.98915513734170E-01 9.53963182260403E-01 -8.68083875885108E-02 - -############################################################################################################################# -# Rubidium -############################################################################################################################# - -Rb TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 7 4 3 2 - 6.50951369529690 -5.26819082175207E-02 5.41682404984255E-02 4.00869906491923E-03 6.84626734826846E-02 4.39981211609666E-02 5.03742729953365E-02 5.61694154884664E-02 4.34469683934072E-02 8.67824057020471E-02 - 2.47975914383754 3.65265687704478E-01 -3.14980345462142E-01 -3.33250894122476E-02 7.71365815636649E-01 -1.76078546594550E-01 -1.96727768114536E-01 -3.50303628181715E-01 -1.00990651363488E-01 -1.74835055689172E-01 - 1.31491007893303 -4.12525813007166E-02 -2.92850418889597E-03 4.27337489724018E-02 -3.47645565962287E-01 1.92106508127825E-01 1.85745870836957E-01 8.45709858724581E-01 1.75266894776689E-01 1.78629068850665E-01 - 0.51095623355267 -7.37376492546509E-01 3.17589884563714E-01 8.01144849434221E-02 2.66531287614669E-01 5.72071789345633E-01 5.29560642723030E-01 -3.13718580029088E-01 3.40496769126330E-01 -3.12155427267651E-01 - 0.20233218920056 -2.87789969353890E-01 2.04238852988406E-01 4.20368280190803E-02 4.50991533483125E-01 3.79095789461409E-01 3.16565580067350E-01 -1.78230801687103E-01 6.63330194102695E-01 2.40777716598817E-02 - 0.05801961019075 2.52451401809511E-01 6.08960397886155E-01 -7.44489903769847E-01 4.69787711870151E-02 -1.55993271980542E-01 2.60269120040002E-01 1.55359055498838E-01 6.33347937390099E-01 7.50709365786282E-02 - 0.03424508929716 4.14517731794277E-01 6.20028223161005E-01 6.59239374600262E-01 5.30179760113140E-02 -6.59425469361558E-01 6.89833917467735E-01 -6.77140860639412E-02 -1.09617005914635E-02 9.09030680309926E-01 - -Rb TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 6.50951369529690 -5.26819082175207E-02 5.41682404984255E-02 4.00869906491923E-03 6.84626734826846E-02 4.39981211609666E-02 5.03742729953365E-02 5.61694154884664E-02 4.34469683934072E-02 - 2.47975914383754 3.65265687704478E-01 -3.14980345462142E-01 -3.33250894122476E-02 7.71365815636649E-01 -1.76078546594550E-01 -1.96727768114536E-01 -3.50303628181715E-01 -1.00990651363488E-01 - 1.31491007893303 -4.12525813007166E-02 -2.92850418889597E-03 4.27337489724018E-02 -3.47645565962287E-01 1.92106508127825E-01 1.85745870836957E-01 8.45709858724581E-01 1.75266894776689E-01 - 0.51095623355267 -7.37376492546509E-01 3.17589884563714E-01 8.01144849434221E-02 2.66531287614669E-01 5.72071789345633E-01 5.29560642723030E-01 -3.13718580029088E-01 3.40496769126330E-01 - 0.20233218920056 -2.87789969353890E-01 2.04238852988406E-01 4.20368280190803E-02 4.50991533483125E-01 3.79095789461409E-01 3.16565580067350E-01 -1.78230801687103E-01 6.63330194102695E-01 - 0.05801961019075 2.52451401809511E-01 6.08960397886155E-01 -7.44489903769847E-01 4.69787711870151E-02 -1.55993271980542E-01 2.60269120040002E-01 1.55359055498838E-01 6.33347937390099E-01 - 0.03424508929716 4.14517731794277E-01 6.20028223161005E-01 6.59239374600262E-01 5.30179760113140E-02 -6.59425469361558E-01 6.89833917467735E-01 -6.77140860639412E-02 -1.09617005914635E-02 - -Rb DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 7 3 2 1 - 6.50951369529690 -5.26819082175207E-02 5.41682404984255E-02 4.00869906491923E-03 4.39981211609666E-02 5.03742729953365E-02 4.34469683934072E-02 - 2.47975914383754 3.65265687704478E-01 -3.14980345462142E-01 -3.33250894122476E-02 -1.76078546594550E-01 -1.96727768114536E-01 -1.00990651363488E-01 - 1.31491007893303 -4.12525813007166E-02 -2.92850418889597E-03 4.27337489724018E-02 1.92106508127825E-01 1.85745870836957E-01 1.75266894776689E-01 - 0.51095623355267 -7.37376492546509E-01 3.17589884563714E-01 8.01144849434221E-02 5.72071789345633E-01 5.29560642723030E-01 3.40496769126330E-01 - 0.20233218920056 -2.87789969353890E-01 2.04238852988406E-01 4.20368280190803E-02 3.79095789461409E-01 3.16565580067350E-01 6.63330194102695E-01 - 0.05801961019075 2.52451401809511E-01 6.08960397886155E-01 -7.44489903769847E-01 -1.55993271980542E-01 2.60269120040002E-01 6.33347937390099E-01 - 0.03424508929716 4.14517731794277E-01 6.20028223161005E-01 6.59239374600262E-01 -6.59425469361558E-01 6.89833917467735E-01 -1.09617005914635E-02 - -############################################################################################################################# -# Strontium -############################################################################################################################# - -Sr TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 3 1 - 15.72822083687552 5.45893238317751E-03 2.20046069268328E-02 -1.34290989900533E-02 -4.02237984998042E-02 2.30712863924787E-02 -5.82756648298795E-04 -4.31840091890549E-02 5.39407807914309E-04 - 2.15632690249944 -1.16877446173175E-02 -4.37114524842102E-01 3.64502262253603E-01 8.03875745932250E-01 -2.23573251825907E-01 7.90552184650443E-03 8.74993301518380E-01 -1.23227452197995E-02 - 0.35329669749656 -3.88783462616604E-01 1.89721824127401E-01 -5.78050524530969E-01 4.64823000774812E-01 7.19668156297408E-01 -1.10847640187475E-01 3.72335874448271E-01 6.65154521030089E-01 - 0.11139668268043 8.00799140526973E-01 4.65824355014337E-01 5.49667441756624E-02 2.88693761658972E-01 1.43385253589595E-01 3.10412943331476E-01 2.53597506471643E-01 6.75209953901349E-01 - 0.94969478302442 -3.34497106599860E-02 3.77467446393131E-01 -3.95121738356003E-01 2.17473507349719E-01 6.35794097030873E-01 -6.36050758544775E-02 -1.61881213322346E-01 3.15507297688048E-01 - 0.04203085963030 -4.54183739544762E-01 6.42633889617375E-01 6.11287837368821E-01 7.39364231419050E-02 8.22617581712195E-02 9.41938513238379E-01 -5.80571936267691E-02 -4.43168748990808E-02 - -Sr TZVP-MOLOPT-SCAN-GTH-q10 TZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 15.72822083687552 5.45893238317751E-03 2.20046069268328E-02 -1.34290989900533E-02 -4.02237984998042E-02 2.30712863924787E-02 -5.82756648298795E-04 5.39407807914309E-04 - 2.15632690249944 -1.16877446173175E-02 -4.37114524842102E-01 3.64502262253603E-01 8.03875745932250E-01 -2.23573251825907E-01 7.90552184650443E-03 -1.23227452197995E-02 - 0.35329669749656 -3.88783462616604E-01 1.89721824127401E-01 -5.78050524530969E-01 4.64823000774812E-01 7.19668156297408E-01 -1.10847640187475E-01 6.65154521030089E-01 - 0.11139668268043 8.00799140526973E-01 4.65824355014337E-01 5.49667441756624E-02 2.88693761658972E-01 1.43385253589595E-01 3.10412943331476E-01 6.75209953901349E-01 - 0.94969478302442 -3.34497106599860E-02 3.77467446393131E-01 -3.95121738356003E-01 2.17473507349719E-01 6.35794097030873E-01 -6.36050758544775E-02 3.15507297688048E-01 - 0.04203085963030 -4.54183739544762E-01 6.42633889617375E-01 6.11287837368821E-01 7.39364231419050E-02 8.22617581712195E-02 9.41938513238379E-01 -4.43168748990808E-02 - -Sr DZVP-MOLOPT-SCAN-GTH-q10 DZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 15.72822083687552 5.45893238317751E-03 2.20046069268328E-02 -1.34290989900533E-02 2.30712863924787E-02 -5.82756648298795E-04 5.39407807914309E-04 - 2.15632690249944 -1.16877446173175E-02 -4.37114524842102E-01 3.64502262253603E-01 -2.23573251825907E-01 7.90552184650443E-03 -1.23227452197995E-02 - 0.35329669749656 -3.88783462616604E-01 1.89721824127401E-01 -5.78050524530969E-01 7.19668156297408E-01 -1.10847640187475E-01 6.65154521030089E-01 - 0.11139668268043 8.00799140526973E-01 4.65824355014337E-01 5.49667441756624E-02 1.43385253589595E-01 3.10412943331476E-01 6.75209953901349E-01 - 0.94969478302442 -3.34497106599860E-02 3.77467446393131E-01 -3.95121738356003E-01 6.35794097030873E-01 -6.36050758544775E-02 3.15507297688048E-01 - 0.04203085963030 -4.54183739544762E-01 6.42633889617375E-01 6.11287837368821E-01 8.22617581712195E-02 9.41938513238379E-01 -4.43168748990808E-02 - - -############################################################################################################################# -# Yttrium -############################################################################################################################# - -Y TZV2P-MOLOPT-SCAN-GTH-q11 TZV2P-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 7 4 3 3 2 - 7.30075309160031 6.64846930547255E-02 -7.32976712762990E-03 -1.59000156890130E-02 2.28386215205213E-02 -3.37993275290036E-02 -6.61863248013874E-03 -2.19535469381096E-02 -1.26823448095432E-02 4.26385660871606E-02 1.84490638600362E-01 5.23694853358844E-02 9.22087986846428E-02 - 2.59443827532178 -5.78912262076652E-01 1.19837219995283E-01 1.37736793333255E-02 -1.30663930786781E-01 2.21730435509925E-01 4.97177647941534E-02 6.13658968191454E-02 2.21364140986650E-03 -5.80853311915189E-02 -2.33191708016261E-01 -5.71450828274485E-02 -8.92322831049742E-02 - 1.11842087479371 3.33652132923443E-01 -9.20589590809284E-02 9.33417986826018E-02 2.77141763754356E-01 -5.31590100235698E-01 -1.51933290354061E-01 3.72732188096966E-01 3.12512739447756E-01 5.53245303129842E-02 5.78421717864458E-02 -1.07016888808374E-01 6.89971284031195E-02 - 0.49006550587034 5.00839635591144E-01 -4.09243249147531E-01 4.93745379918664E-01 -2.94561854848828E-01 -7.22653968157983E-01 -2.59650606561302E-01 1.60915343508347E-02 7.37953141411479E-01 -3.20764624202223E-01 -3.98983638956853E-01 -7.81513959364265E-01 -2.54906948667697E-01 - 0.19841226360873 3.82063213868832E-01 -1.75025688857935E-02 -6.71512558572937E-01 3.93850785580790E-01 -2.39061662003516E-01 -9.98768413828227E-03 -8.84797435393551E-01 5.95357212834320E-01 4.21350310737515E-01 4.84500258051662E-01 -5.94698424196276E-01 4.81908358780622E-01 - 0.06875433589320 3.62786692636022E-01 5.92105743405437E-01 -2.30786861265477E-01 -6.63264896871289E-01 -2.91092200897098E-01 9.37936353380382E-01 4.31069656299011E-03 -2.44333755410594E-02 8.15618110726492E-01 -5.56458386791880E-01 1.32839924954414E-01 5.37103229151374E-01 - 0.03731891095999 1.43839522655334E-01 6.77299693641196E-01 4.92816996493060E-01 4.73066936368675E-01 -5.46925900016347E-02 1.64796294058964E-01 2.71438691382121E-01 -5.04777770058144E-02 2.14681886252204E-01 4.52398866384428E-01 2.15065557316002E-02 6.26962068918519E-01 - -Y TZVP-MOLOPT-SCAN-GTH-q11 TZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 7 4 3 3 1 - 7.30075309160031 6.64846930547255E-02 -7.32976712762990E-03 -1.59000156890130E-02 2.28386215205213E-02 -3.37993275290036E-02 -6.61863248013874E-03 -2.19535469381096E-02 -1.26823448095432E-02 4.26385660871606E-02 1.84490638600362E-01 5.23694853358844E-02 - 2.59443827532178 -5.78912262076652E-01 1.19837219995283E-01 1.37736793333255E-02 -1.30663930786781E-01 2.21730435509925E-01 4.97177647941534E-02 6.13658968191454E-02 2.21364140986650E-03 -5.80853311915189E-02 -2.33191708016261E-01 -5.71450828274485E-02 - 1.11842087479371 3.33652132923443E-01 -9.20589590809284E-02 9.33417986826018E-02 2.77141763754356E-01 -5.31590100235698E-01 -1.51933290354061E-01 3.72732188096966E-01 3.12512739447756E-01 5.53245303129842E-02 5.78421717864458E-02 -1.07016888808374E-01 - 0.49006550587034 5.00839635591144E-01 -4.09243249147531E-01 4.93745379918664E-01 -2.94561854848828E-01 -7.22653968157983E-01 -2.59650606561302E-01 1.60915343508347E-02 7.37953141411479E-01 -3.20764624202223E-01 -3.98983638956853E-01 -7.81513959364265E-01 - 0.19841226360873 3.82063213868832E-01 -1.75025688857935E-02 -6.71512558572937E-01 3.93850785580790E-01 -2.39061662003516E-01 -9.98768413828227E-03 -8.84797435393551E-01 5.95357212834320E-01 4.21350310737515E-01 4.84500258051662E-01 -5.94698424196276E-01 - 0.06875433589320 3.62786692636022E-01 5.92105743405437E-01 -2.30786861265477E-01 -6.63264896871289E-01 -2.91092200897098E-01 9.37936353380382E-01 4.31069656299011E-03 -2.44333755410594E-02 8.15618110726492E-01 -5.56458386791880E-01 1.32839924954414E-01 - 0.03731891095999 1.43839522655334E-01 6.77299693641196E-01 4.92816996493060E-01 4.73066936368675E-01 -5.46925900016347E-02 1.64796294058964E-01 2.71438691382121E-01 -5.04777770058144E-02 2.14681886252204E-01 4.52398866384428E-01 2.15065557316002E-02 - -Y DZVP-MOLOPT-SCAN-GTH-q11 DZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 7 3 2 2 1 - 7.30075309160031 6.64846930547255E-02 -7.32976712762990E-03 -1.59000156890130E-02 -3.37993275290036E-02 -6.61863248013874E-03 -1.26823448095432E-02 4.26385660871606E-02 5.23694853358844E-02 - 2.59443827532178 -5.78912262076652E-01 1.19837219995283E-01 1.37736793333255E-02 2.21730435509925E-01 4.97177647941534E-02 2.21364140986650E-03 -5.80853311915189E-02 -5.71450828274485E-02 - 1.11842087479371 3.33652132923443E-01 -9.20589590809284E-02 9.33417986826018E-02 -5.31590100235698E-01 -1.51933290354061E-01 3.12512739447756E-01 5.53245303129842E-02 -1.07016888808374E-01 - 0.49006550587034 5.00839635591144E-01 -4.09243249147531E-01 4.93745379918664E-01 -7.22653968157983E-01 -2.59650606561302E-01 7.37953141411479E-01 -3.20764624202223E-01 -7.81513959364265E-01 - 0.19841226360873 3.82063213868832E-01 -1.75025688857935E-02 -6.71512558572937E-01 -2.39061662003516E-01 -9.98768413828227E-03 5.95357212834320E-01 4.21350310737515E-01 -5.94698424196276E-01 - 0.06875433589320 3.62786692636022E-01 5.92105743405437E-01 -2.30786861265477E-01 -2.91092200897098E-01 9.37936353380382E-01 -2.44333755410594E-02 8.15618110726492E-01 1.32839924954414E-01 - 0.03731891095999 1.43839522655334E-01 6.77299693641196E-01 4.92816996493060E-01 -5.46925900016347E-02 1.64796294058964E-01 -5.04777770058144E-02 2.14681886252204E-01 2.15065557316002E-02 - -############################################################################################################################# -# Zirconium -############################################################################################################################# - -Zr TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 7 4 3 3 2 - 8.06907232045079 -6.69357268214760E-02 -1.44858920126809E-02 -6.45930186077934E-03 1.62082544460352E-02 -1.76044016390902E-02 -4.73176332196835E-03 -1.42307307918906E-02 -5.83445813754845E-04 -4.82364448517184E-04 1.05119660695920E-03 2.84628555895495E-03 3.94841549685124E-04 - 2.68725728225241 5.95889254491225E-01 1.87706291919230E-01 -9.06371023666511E-02 -1.32123760304611E-01 2.83621685200014E-01 9.47018049969988E-02 3.53536323278973E-02 -3.85932096128953E-02 1.26802271600436E-02 1.03992939883224E-02 -9.32856948957794E-03 -8.43010313630251E-03 - 1.39994735196549 -2.75121016696266E-01 -1.07086652998972E-01 1.54401806263193E-01 2.31631441678006E-01 -4.75907657322589E-01 -2.05266290318045E-01 3.33774416556826E-01 3.03222496001107E-01 -4.94747802029701E-02 -2.10936900209987E-01 -1.24573371378654E-01 -5.32229806082047E-02 - 0.57828592072588 -3.42311669148165E-01 -3.84616052415471E-01 6.27863686712666E-01 -2.85491343258379E-01 -7.26675059518489E-01 -2.51616685573837E-01 6.01644926303479E-02 7.01559075320593E-01 -3.00016787046754E-01 -4.18182117789653E-01 -6.95712435754949E-01 -3.81833713547619E-01 - 0.23153624971709 -4.44248659482830E-01 -1.60129694221915E-01 -5.54751805941304E-01 4.49300836828014E-01 -2.11089548241868E-01 -8.26423198239117E-02 -9.20069458877724E-01 6.32369933821988E-01 1.89798750616407E-01 6.49226025015095E-01 -7.05983451173245E-01 3.44217306664656E-01 - 0.09108504406172 -4.68553376423085E-01 4.53308033517282E-01 -2.95650455362646E-01 -6.82250129494332E-01 -3.42214237039328E-01 9.26319853723600E-01 -2.50618738058406E-02 1.20349642081540E-01 8.86022134861331E-01 -4.30725268228440E-01 -9.46469679977958E-03 6.70625979073867E-01 - 0.04193215927591 -1.75121712485967E-01 7.57647514123447E-01 4.22530127059613E-01 4.24011428421559E-01 -5.50881375015911E-02 1.43755861507243E-01 1.90700217574150E-01 -2.33151576243075E-03 2.93806677218099E-01 4.16534994824731E-01 -4.32243509271108E-02 5.32047318364281E-01 - -Zr TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 7 4 3 3 1 - 8.06907232045079 -6.69357268214760E-02 -1.44858920126809E-02 -6.45930186077934E-03 1.62082544460352E-02 -1.76044016390902E-02 -4.73176332196835E-03 -1.42307307918906E-02 -5.83445813754845E-04 -4.82364448517184E-04 1.05119660695920E-03 2.84628555895495E-03 - 2.68725728225241 5.95889254491225E-01 1.87706291919230E-01 -9.06371023666511E-02 -1.32123760304611E-01 2.83621685200014E-01 9.47018049969988E-02 3.53536323278973E-02 -3.85932096128953E-02 1.26802271600436E-02 1.03992939883224E-02 -9.32856948957794E-03 - 1.39994735196549 -2.75121016696266E-01 -1.07086652998972E-01 1.54401806263193E-01 2.31631441678006E-01 -4.75907657322589E-01 -2.05266290318045E-01 3.33774416556826E-01 3.03222496001107E-01 -4.94747802029701E-02 -2.10936900209987E-01 -1.24573371378654E-01 - 0.57828592072588 -3.42311669148165E-01 -3.84616052415471E-01 6.27863686712666E-01 -2.85491343258379E-01 -7.26675059518489E-01 -2.51616685573837E-01 6.01644926303479E-02 7.01559075320593E-01 -3.00016787046754E-01 -4.18182117789653E-01 -6.95712435754949E-01 - 0.23153624971709 -4.44248659482830E-01 -1.60129694221915E-01 -5.54751805941304E-01 4.49300836828014E-01 -2.11089548241868E-01 -8.26423198239117E-02 -9.20069458877724E-01 6.32369933821988E-01 1.89798750616407E-01 6.49226025015095E-01 -7.05983451173245E-01 - 0.09108504406172 -4.68553376423085E-01 4.53308033517282E-01 -2.95650455362646E-01 -6.82250129494332E-01 -3.42214237039328E-01 9.26319853723600E-01 -2.50618738058406E-02 1.20349642081540E-01 8.86022134861331E-01 -4.30725268228440E-01 -9.46469679977958E-03 - 0.04193215927591 -1.75121712485967E-01 7.57647514123447E-01 4.22530127059613E-01 4.24011428421559E-01 -5.50881375015911E-02 1.43755861507243E-01 1.90700217574150E-01 -2.33151576243075E-03 2.93806677218099E-01 4.16534994824731E-01 -4.32243509271108E-02 - -Zr DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 7 3 2 2 1 - 8.06907232045079 -6.69357268214760E-02 -1.44858920126809E-02 -6.45930186077934E-03 -1.76044016390902E-02 -4.73176332196835E-03 -5.83445813754845E-04 -4.82364448517184E-04 2.84628555895495E-03 - 2.68725728225241 5.95889254491225E-01 1.87706291919230E-01 -9.06371023666511E-02 2.83621685200014E-01 9.47018049969988E-02 -3.85932096128953E-02 1.26802271600436E-02 -9.32856948957794E-03 - 1.39994735196549 -2.75121016696266E-01 -1.07086652998972E-01 1.54401806263193E-01 -4.75907657322589E-01 -2.05266290318045E-01 3.03222496001107E-01 -4.94747802029701E-02 -1.24573371378654E-01 - 0.57828592072588 -3.42311669148165E-01 -3.84616052415471E-01 6.27863686712666E-01 -7.26675059518489E-01 -2.51616685573837E-01 7.01559075320593E-01 -3.00016787046754E-01 -6.95712435754949E-01 - 0.23153624971709 -4.44248659482830E-01 -1.60129694221915E-01 -5.54751805941304E-01 -2.11089548241868E-01 -8.26423198239117E-02 6.32369933821988E-01 1.89798750616407E-01 -7.05983451173245E-01 - 0.09108504406172 -4.68553376423085E-01 4.53308033517282E-01 -2.95650455362646E-01 -3.42214237039328E-01 9.26319853723600E-01 1.20349642081540E-01 8.86022134861331E-01 -9.46469679977958E-03 - 0.04193215927591 -1.75121712485967E-01 7.57647514123447E-01 4.22530127059613E-01 -5.50881375015911E-02 1.43755861507243E-01 -2.33151576243075E-03 2.93806677218099E-01 -4.32243509271108E-02 - -############################################################################################################################# -# Niobium -############################################################################################################################# - -Nb TZV2P-MOLOPT-SCAN-GTH-q13 TZV2P-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 1.96999324611125 -6.58859760939717E-04 -6.49040928067094E-01 -1.55248923950853E-01 9.15496926369619E-02 6.74713875723188E-01 3.18872151265046E-01 -9.39327198548989E-02 6.22502096639446E-01 -5.92448133690539E-02 -1.41897005370571E-01 5.66198114737992E-01 1.05105070608443E-01 - 1.88374699392928 2.94606893436124E-01 1.95254087328833E-01 7.21838955085915E-01 4.12253299063685E-01 -5.57621641162023E-01 2.32151311440654E-01 1.38858556728519E-01 -7.03239408231437E-01 1.87225740699177E-01 -1.61359844996119E-01 -7.81930311768840E-01 -7.59029906046305E-04 - 1.69404813323849 4.85464421100011E-03 4.18696635295974E-01 -6.24280849266694E-01 3.31381210258925E-01 -1.95216551625947E-01 -6.42515488421946E-01 1.67085449721660E-01 -2.54763229980166E-02 -1.14967983863399E-01 -4.10935800795008E-01 2.03265296811383E-01 -1.85076040737046E-01 - 0.55999440608532 1.38036968567720E-01 2.60947384046672E-01 -1.41758302023731E-01 5.48670656551341E-01 -2.11684807283104E-01 -1.64012583902089E-01 -6.73337495910103E-01 -2.30674147363146E-01 2.38067721000727E-01 3.69731463608062E-01 -1.32751738254926E-01 -4.51762028227406E-01 - 0.19323512411150 -9.39417945333330E-01 3.97970287118475E-02 1.92078147736384E-01 2.77839377603787E-01 2.23775124720144E-01 -4.17385299939688E-01 -5.23020472795701E-01 -2.39177005955744E-01 -7.03716189513050E-01 -4.41250701462144E-01 -9.47746858143944E-02 8.59825259189395E-01 - 0.05887530413058 1.07807680466907E-01 -5.43725575940590E-01 -9.01680915897625E-02 5.77596879812190E-01 3.17527991061638E-01 -4.80093272810513E-01 4.65879382988041E-01 -8.29471453193145E-02 -6.29544455642053E-01 6.73466013390479E-01 -9.09045848606003E-03 1.06352248038509E-01 - -Nb TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 1.96999324611125 -6.58859760939717E-04 -6.49040928067094E-01 -1.55248923950853E-01 9.15496926369619E-02 6.74713875723188E-01 3.18872151265046E-01 -9.39327198548989E-02 6.22502096639446E-01 -5.92448133690539E-02 -1.41897005370571E-01 5.66198114737992E-01 - 1.88374699392928 2.94606893436124E-01 1.95254087328833E-01 7.21838955085915E-01 4.12253299063685E-01 -5.57621641162023E-01 2.32151311440654E-01 1.38858556728519E-01 -7.03239408231437E-01 1.87225740699177E-01 -1.61359844996119E-01 -7.81930311768840E-01 - 1.69404813323849 4.85464421100011E-03 4.18696635295974E-01 -6.24280849266694E-01 3.31381210258925E-01 -1.95216551625947E-01 -6.42515488421946E-01 1.67085449721660E-01 -2.54763229980166E-02 -1.14967983863399E-01 -4.10935800795008E-01 2.03265296811383E-01 - 0.55999440608532 1.38036968567720E-01 2.60947384046672E-01 -1.41758302023731E-01 5.48670656551341E-01 -2.11684807283104E-01 -1.64012583902089E-01 -6.73337495910103E-01 -2.30674147363146E-01 2.38067721000727E-01 3.69731463608062E-01 -1.32751738254926E-01 - 0.19323512411150 -9.39417945333330E-01 3.97970287118475E-02 1.92078147736384E-01 2.77839377603787E-01 2.23775124720144E-01 -4.17385299939688E-01 -5.23020472795701E-01 -2.39177005955744E-01 -7.03716189513050E-01 -4.41250701462144E-01 -9.47746858143944E-02 - 0.05887530413058 1.07807680466907E-01 -5.43725575940590E-01 -9.01680915897625E-02 5.77596879812190E-01 3.17527991061638E-01 -4.80093272810513E-01 4.65879382988041E-01 -8.29471453193145E-02 -6.29544455642053E-01 6.73466013390479E-01 -9.09045848606003E-03 - -Nb DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 1.96999324611125 -6.58859760939717E-04 -6.49040928067094E-01 -1.55248923950853E-01 6.74713875723188E-01 3.18872151265046E-01 6.22502096639446E-01 -5.92448133690539E-02 5.66198114737992E-01 - 1.88374699392928 2.94606893436124E-01 1.95254087328833E-01 7.21838955085915E-01 -5.57621641162023E-01 2.32151311440654E-01 -7.03239408231437E-01 1.87225740699177E-01 -7.81930311768840E-01 - 1.69404813323849 4.85464421100011E-03 4.18696635295974E-01 -6.24280849266694E-01 -1.95216551625947E-01 -6.42515488421946E-01 -2.54763229980166E-02 -1.14967983863399E-01 2.03265296811383E-01 - 0.55999440608532 1.38036968567720E-01 2.60947384046672E-01 -1.41758302023731E-01 -2.11684807283104E-01 -1.64012583902089E-01 -2.30674147363146E-01 2.38067721000727E-01 -1.32751738254926E-01 - 0.19323512411150 -9.39417945333330E-01 3.97970287118475E-02 1.92078147736384E-01 2.23775124720144E-01 -4.17385299939688E-01 -2.39177005955744E-01 -7.03716189513050E-01 -9.47746858143944E-02 - 0.05887530413058 1.07807680466907E-01 -5.43725575940590E-01 -9.01680915897625E-02 3.17527991061638E-01 -4.80093272810513E-01 -8.29471453193145E-02 -6.29544455642053E-01 -9.09045848606003E-03 - -############################################################################################################################# -# Molybdan -############################################################################################################################# - -Mo TZV2P-MOLOPT-SCAN-GTH-q14 TZV2P-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 2.52517342290853 -1.47392905449054E-01 -4.32758513186789E-01 4.80229488719234E-01 -7.13738052174824E-02 5.04911773369184E-01 4.12554006255811E-01 -3.23997206743360E-02 -7.90043663843245E-01 3.97531168979268E-02 1.32771096697084E-03 9.28299768752571E-02 1.25170921958240E-02 - 2.30325797589419 3.84330836627276E-01 1.71320328987393E-01 6.12022274626445E-01 5.56292981886483E-01 -4.71630836411877E-01 -4.51857087313782E-01 9.31467290160467E-02 3.58836503662069E-01 5.26965046504037E-01 -1.15346264605669E-01 -1.15692213361379E-01 -2.08373142640351E-02 - 1.08739560793488 7.47828778928755E-01 2.50132725542253E-01 -1.63705631102534E-01 -3.15397857564064E-02 -1.93960507018289E-01 -2.12956819104789E-01 1.23413175053876E-01 4.67816083993388E-01 -1.49661830712825E-01 -9.98803033537696E-02 -1.99797156695257E-01 -3.71549332462674E-01 - 0.49449961830120 2.52953105360456E-02 3.48882451532829E-01 -3.46780232868249E-01 -7.11215783779727E-02 -2.76745526780927E-01 -7.70657404446080E-02 -3.90818312969754E-01 -1.51616223653437E-01 7.49661710380660E-01 -3.05425359689531E-01 -6.97946554706690E-01 -1.75660904297549E-01 - 0.17166938870429 4.58799644447440E-01 -3.36886131571758E-01 1.76413209991163E-01 -6.81497884193909E-01 -5.66613101481131E-01 6.59659163325307E-01 -3.85856762713991E-01 7.22748823111352E-02 3.61705015346936E-01 6.13520110261755E-01 -6.60310259301945E-01 1.36723594978962E-01 - 0.06094332573465 2.45316714404827E-01 -6.96844174202436E-01 -4.65436020633677E-01 4.63628617619009E-01 -2.95582955551413E-01 3.73074279003574E-01 8.20620946669235E-01 -2.08483327836341E-03 7.42001869916833E-02 7.12057459331753E-01 -1.22229176431142E-01 9.01005065225030E-01 - -Mo TZVP-MOLOPT-SCAN-GTH-q14 TZVP-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 2.52517342290853 -1.47392905449054E-01 -4.32758513186789E-01 4.80229488719234E-01 -7.13738052174824E-02 5.04911773369184E-01 4.12554006255811E-01 -3.23997206743360E-02 -7.90043663843245E-01 3.97531168979268E-02 1.32771096697084E-03 9.28299768752571E-02 - 2.30325797589419 3.84330836627276E-01 1.71320328987393E-01 6.12022274626445E-01 5.56292981886483E-01 -4.71630836411877E-01 -4.51857087313782E-01 9.31467290160467E-02 3.58836503662069E-01 5.26965046504037E-01 -1.15346264605669E-01 -1.15692213361379E-01 - 1.08739560793488 7.47828778928755E-01 2.50132725542253E-01 -1.63705631102534E-01 -3.15397857564064E-02 -1.93960507018289E-01 -2.12956819104789E-01 1.23413175053876E-01 4.67816083993388E-01 -1.49661830712825E-01 -9.98803033537696E-02 -1.99797156695257E-01 - 0.49449961830120 2.52953105360456E-02 3.48882451532829E-01 -3.46780232868249E-01 -7.11215783779727E-02 -2.76745526780927E-01 -7.70657404446080E-02 -3.90818312969754E-01 -1.51616223653437E-01 7.49661710380660E-01 -3.05425359689531E-01 -6.97946554706690E-01 - 0.17166938870429 4.58799644447440E-01 -3.36886131571758E-01 1.76413209991163E-01 -6.81497884193909E-01 -5.66613101481131E-01 6.59659163325307E-01 -3.85856762713991E-01 7.22748823111352E-02 3.61705015346936E-01 6.13520110261755E-01 -6.60310259301945E-01 - 0.06094332573465 2.45316714404827E-01 -6.96844174202436E-01 -4.65436020633677E-01 4.63628617619009E-01 -2.95582955551413E-01 3.73074279003574E-01 8.20620946669235E-01 -2.08483327836341E-03 7.42001869916833E-02 7.12057459331753E-01 -1.22229176431142E-01 - -Mo DZVP-MOLOPT-SCAN-GTH-q14 DZVP-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 2.52517342290853 -1.47392905449054E-01 -4.32758513186789E-01 4.80229488719234E-01 5.04911773369184E-01 4.12554006255811E-01 -7.90043663843245E-01 3.97531168979268E-02 9.28299768752571E-02 - 2.30325797589419 3.84330836627276E-01 1.71320328987393E-01 6.12022274626445E-01 -4.71630836411877E-01 -4.51857087313782E-01 3.58836503662069E-01 5.26965046504037E-01 -1.15692213361379E-01 - 1.08739560793488 7.47828778928755E-01 2.50132725542253E-01 -1.63705631102534E-01 -1.93960507018289E-01 -2.12956819104789E-01 4.67816083993388E-01 -1.49661830712825E-01 -1.99797156695257E-01 - 0.49449961830120 2.52953105360456E-02 3.48882451532829E-01 -3.46780232868249E-01 -2.76745526780927E-01 -7.70657404446080E-02 -1.51616223653437E-01 7.49661710380660E-01 -6.97946554706690E-01 - 0.17166938870429 4.58799644447440E-01 -3.36886131571758E-01 1.76413209991163E-01 -5.66613101481131E-01 6.59659163325307E-01 7.22748823111352E-02 3.61705015346936E-01 -6.60310259301945E-01 - 0.06094332573465 2.45316714404827E-01 -6.96844174202436E-01 -4.65436020633677E-01 -2.95582955551413E-01 3.73074279003574E-01 -2.08483327836341E-03 7.42001869916833E-02 -1.22229176431142E-01 - -############################################################################################################################# -# Technetium -############################################################################################################################# -Tc TZV2P-MOLOPT-SCAN-GTH-q15 TZV2P-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 7 4 3 3 2 - 5.46243498053131 9.24282052426559E-03 -1.05031378635002E-01 -8.98517496444539E-02 -4.20885395137657E-02 -5.31527572118436E-02 -1.84412104499101E-03 -2.18611946062236E-02 -7.63961726333996E-03 2.99885618435169E-02 -2.84838922598674E-02 7.69821334278489E-05 -3.42486644906110E-02 - 3.39596463051860 -7.54988999713328E-03 4.63037759407181E-01 4.41245725186489E-01 1.18106337447269E-01 3.49681313108033E-01 1.29119079831049E-01 2.69301099112933E-02 -1.03337777183755E-01 -6.87917662397994E-02 4.69639019983700E-02 3.76632577636082E-02 6.43504042173026E-02 - 1.97130454975348 -9.10227845726799E-02 -4.04437050410585E-02 -1.86842480284612E-01 -5.20473721759604E-02 -3.99031561970339E-01 -2.57516436036632E-01 5.71724242045897E-02 4.19209148036982E-01 2.86004922593010E-02 -3.19642147942610E-02 -1.00257498362476E-01 -4.53536836926690E-02 - 0.91906613176881 -2.50188524632556E-01 -4.12564444336430E-01 -5.31770505458487E-01 -2.09636703880664E-01 -5.81630394891647E-01 -4.50375175865970E-01 2.71448465254114E-01 5.73385792013808E-01 -1.85344131287612E-01 7.00464085614761E-01 -3.14754839727296E-01 7.38763519078950E-01 - 0.43981356672768 1.10504823132305E-01 -5.08619005895852E-02 -3.07180339097027E-01 9.41608354763038E-01 -4.60764317847771E-01 1.58307274784149E-01 -5.84464503888265E-01 6.65855850245112E-01 -4.63807398629486E-02 -6.56877669738459E-01 -8.20870998684056E-01 8.32571208159662E-02 - 0.17270938042696 7.12612974596305E-01 -5.88230758070005E-01 3.20075756962461E-01 -2.28544510497273E-02 -3.71984849218392E-01 7.46351392703284E-01 -6.66980830291414E-02 1.86511977662573E-01 8.47290520694131E-01 2.17304450153092E-01 -4.63587541579271E-01 -6.20437950820496E-01 - 0.06108395172644 -6.39491639321510E-01 -5.04100159874936E-01 5.31724213529102E-01 2.24664976441987E-01 -1.63404942715226E-01 3.63415401346898E-01 7.58812566703526E-01 -8.12688910737146E-02 4.89025095887284E-01 -1.63100939512666E-01 -2.67711185917590E-02 -2.34483606519454E-01 - -Tc TZVP-MOLOPT-SCAN-GTH-q15 TZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 7 4 3 3 1 - 5.46243498053131 9.24282052426559E-03 -1.05031378635002E-01 -8.98517496444539E-02 -4.20885395137657E-02 -5.31527572118436E-02 -1.84412104499101E-03 -2.18611946062236E-02 -7.63961726333996E-03 2.99885618435169E-02 -2.84838922598674E-02 7.69821334278489E-05 - 3.39596463051860 -7.54988999713328E-03 4.63037759407181E-01 4.41245725186489E-01 1.18106337447269E-01 3.49681313108033E-01 1.29119079831049E-01 2.69301099112933E-02 -1.03337777183755E-01 -6.87917662397994E-02 4.69639019983700E-02 3.76632577636082E-02 - 1.97130454975348 -9.10227845726799E-02 -4.04437050410585E-02 -1.86842480284612E-01 -5.20473721759604E-02 -3.99031561970339E-01 -2.57516436036632E-01 5.71724242045897E-02 4.19209148036982E-01 2.86004922593010E-02 -3.19642147942610E-02 -1.00257498362476E-01 - 0.91906613176881 -2.50188524632556E-01 -4.12564444336430E-01 -5.31770505458487E-01 -2.09636703880664E-01 -5.81630394891647E-01 -4.50375175865970E-01 2.71448465254114E-01 5.73385792013808E-01 -1.85344131287612E-01 7.00464085614761E-01 -3.14754839727296E-01 - 0.43981356672768 1.10504823132305E-01 -5.08619005895852E-02 -3.07180339097027E-01 9.41608354763038E-01 -4.60764317847771E-01 1.58307274784149E-01 -5.84464503888265E-01 6.65855850245112E-01 -4.63807398629486E-02 -6.56877669738459E-01 -8.20870998684056E-01 - 0.17270938042696 7.12612974596305E-01 -5.88230758070005E-01 3.20075756962461E-01 -2.28544510497273E-02 -3.71984849218392E-01 7.46351392703284E-01 -6.66980830291414E-02 1.86511977662573E-01 8.47290520694131E-01 2.17304450153092E-01 -4.63587541579271E-01 - 0.06108395172644 -6.39491639321510E-01 -5.04100159874936E-01 5.31724213529102E-01 2.24664976441987E-01 -1.63404942715226E-01 3.63415401346898E-01 7.58812566703526E-01 -8.12688910737146E-02 4.89025095887284E-01 -1.63100939512666E-01 -2.67711185917590E-02 - -Tc DZVP-MOLOPT-SCAN-GTH-q15 DZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 7 3 2 2 1 - 5.46243498053131 9.24282052426559E-03 -1.05031378635002E-01 -8.98517496444539E-02 -5.31527572118436E-02 -1.84412104499101E-03 -7.63961726333996E-03 2.99885618435169E-02 7.69821334278489E-05 - 3.39596463051860 -7.54988999713328E-03 4.63037759407181E-01 4.41245725186489E-01 3.49681313108033E-01 1.29119079831049E-01 -1.03337777183755E-01 -6.87917662397994E-02 3.76632577636082E-02 - 1.97130454975348 -9.10227845726799E-02 -4.04437050410585E-02 -1.86842480284612E-01 -3.99031561970339E-01 -2.57516436036632E-01 4.19209148036982E-01 2.86004922593010E-02 -1.00257498362476E-01 - 0.91906613176881 -2.50188524632556E-01 -4.12564444336430E-01 -5.31770505458487E-01 -5.81630394891647E-01 -4.50375175865970E-01 5.73385792013808E-01 -1.85344131287612E-01 -3.14754839727296E-01 - 0.43981356672768 1.10504823132305E-01 -5.08619005895852E-02 -3.07180339097027E-01 -4.60764317847771E-01 1.58307274784149E-01 6.65855850245112E-01 -4.63807398629486E-02 -8.20870998684056E-01 - 0.17270938042696 7.12612974596305E-01 -5.88230758070005E-01 3.20075756962461E-01 -3.71984849218392E-01 7.46351392703284E-01 1.86511977662573E-01 8.47290520694131E-01 -4.63587541579271E-01 - 0.06108395172644 -6.39491639321510E-01 -5.04100159874936E-01 5.31724213529102E-01 -1.63404942715226E-01 3.63415401346898E-01 -8.12688910737146E-02 4.89025095887284E-01 -2.67711185917590E-02 - -############################################################################################################################# -# Ruthenium -############################################################################################################################# -Ru TZV2P-MOLOPT-SCAN-GTH-q16 TZV2P-MOLOPT-MGGA-GTH-q16 - 1 - 1 0 3 7 4 3 3 2 - 5.14754445845480 -3.15190192284814E-02 2.03857208980018E-01 3.50847272552724E-01 -1.89778543647297E-01 3.35674275463351E-01 1.74688619089343E-01 1.92759206996231E-02 5.54327100269539E-02 6.32110219791097E-02 1.09112418441660E-02 -1.11721070576795E-01 2.12033681572904E-01 - 4.23949716538764 3.38070760788549E-02 -3.71588099006287E-01 -6.05212914878980E-01 5.44217767863364E-01 -2.23468000659803E-01 4.79849334170430E-01 -6.06567666242672E-02 -4.62480850779190E-02 -1.55380813549664E-01 -3.02727449501837E-02 1.00369299493062E-01 -2.25675630729024E-01 - 1.89899570503970 4.66200321021669E-02 7.12651651930719E-02 -3.10184669265042E-03 1.46084576217162E-01 4.26533577389737E-01 -1.23804482729248E-01 -6.98951408671738E-02 -1.18732054641433E-01 4.48805482787586E-01 1.80325561253912E-02 7.51256347800806E-02 -4.12709148625217E-03 - 0.91363027535225 3.16428607306364E-01 4.84764535076772E-01 3.17874727763051E-01 6.94280972264173E-01 4.71025955740184E-01 -6.02301465148852E-01 -1.27667712167850E-01 -2.63097131082931E-01 4.99030603405495E-01 -6.29449309103297E-02 3.81958936926256E-01 3.02168199259808E-01 - 0.43798404374529 -8.96392891281538E-02 1.54428725718013E-01 4.34999942274128E-02 2.21592349350714E-01 6.53899558652440E-01 5.64516590152081E-01 2.07581782516166E-01 -2.75903469565527E-01 6.12984741581714E-01 1.28311782043676E-01 8.66417884976147E-01 -2.60260552840026E-01 - 0.17442054473107 -7.25337707190276E-01 -3.67313991588079E-01 4.58197320001669E-01 3.38739787134953E-01 -7.66151062866106E-02 -2.04344510683646E-01 9.08358548238630E-01 8.55592057428050E-01 3.75697498237750E-01 -3.28306724555001E-01 2.73151956674469E-01 6.27618496418553E-01 - 0.06528425049003 6.01176472004164E-01 -6.49246752046031E-01 4.44671250980056E-01 2.44241883650977E-02 1.15750824731392E-02 2.64242008218271E-02 3.26434329545892E-01 3.21419406461384E-01 6.71145391956609E-02 9.32967335713111E-01 -2.48187986790455E-02 5.92578300002932E-01 - -Ru TZVP-MOLOPT-SCAN-GTH-q16 TZVP-MOLOPT-MGGA-GTH-q16 - 1 - 1 0 3 7 4 3 3 1 - 5.14754445845480 -3.15190192284814E-02 2.03857208980018E-01 3.50847272552724E-01 -1.89778543647297E-01 3.35674275463351E-01 1.74688619089343E-01 1.92759206996231E-02 5.54327100269539E-02 6.32110219791097E-02 1.09112418441660E-02 -1.11721070576795E-01 - 4.23949716538764 3.38070760788549E-02 -3.71588099006287E-01 -6.05212914878980E-01 5.44217767863364E-01 -2.23468000659803E-01 4.79849334170430E-01 -6.06567666242672E-02 -4.62480850779190E-02 -1.55380813549664E-01 -3.02727449501837E-02 1.00369299493062E-01 - 1.89899570503970 4.66200321021669E-02 7.12651651930719E-02 -3.10184669265042E-03 1.46084576217162E-01 4.26533577389737E-01 -1.23804482729248E-01 -6.98951408671738E-02 -1.18732054641433E-01 4.48805482787586E-01 1.80325561253912E-02 7.51256347800806E-02 - 0.91363027535225 3.16428607306364E-01 4.84764535076772E-01 3.17874727763051E-01 6.94280972264173E-01 4.71025955740184E-01 -6.02301465148852E-01 -1.27667712167850E-01 -2.63097131082931E-01 4.99030603405495E-01 -6.29449309103297E-02 3.81958936926256E-01 - 0.43798404374529 -8.96392891281538E-02 1.54428725718013E-01 4.34999942274128E-02 2.21592349350714E-01 6.53899558652440E-01 5.64516590152081E-01 2.07581782516166E-01 -2.75903469565527E-01 6.12984741581714E-01 1.28311782043676E-01 8.66417884976147E-01 - 0.17442054473107 -7.25337707190276E-01 -3.67313991588079E-01 4.58197320001669E-01 3.38739787134953E-01 -7.66151062866106E-02 -2.04344510683646E-01 9.08358548238630E-01 8.55592057428050E-01 3.75697498237750E-01 -3.28306724555001E-01 2.73151956674469E-01 - 0.06528425049003 6.01176472004164E-01 -6.49246752046031E-01 4.44671250980056E-01 2.44241883650977E-02 1.15750824731392E-02 2.64242008218271E-02 3.26434329545892E-01 3.21419406461384E-01 6.71145391956609E-02 9.32967335713111E-01 -2.48187986790455E-02 - -Ru DZVP-MOLOPT-SCAN-GTH-q16 DZVP-MOLOPT-MGGA-GTH-q16 - 1 - 1 0 3 7 3 2 2 1 - 5.14754445845480 -3.15190192284814E-02 2.03857208980018E-01 3.50847272552724E-01 3.35674275463351E-01 1.74688619089343E-01 5.54327100269539E-02 6.32110219791097E-02 -1.11721070576795E-01 - 4.23949716538764 3.38070760788549E-02 -3.71588099006287E-01 -6.05212914878980E-01 -2.23468000659803E-01 4.79849334170430E-01 -4.62480850779190E-02 -1.55380813549664E-01 1.00369299493062E-01 - 1.89899570503970 4.66200321021669E-02 7.12651651930719E-02 -3.10184669265042E-03 4.26533577389737E-01 -1.23804482729248E-01 -1.18732054641433E-01 4.48805482787586E-01 7.51256347800806E-02 - 0.91363027535225 3.16428607306364E-01 4.84764535076772E-01 3.17874727763051E-01 4.71025955740184E-01 -6.02301465148852E-01 -2.63097131082931E-01 4.99030603405495E-01 3.81958936926256E-01 - 0.43798404374529 -8.96392891281538E-02 1.54428725718013E-01 4.34999942274128E-02 6.53899558652440E-01 5.64516590152081E-01 -2.75903469565527E-01 6.12984741581714E-01 8.66417884976147E-01 - 0.17442054473107 -7.25337707190276E-01 -3.67313991588079E-01 4.58197320001669E-01 -7.66151062866106E-02 -2.04344510683646E-01 8.55592057428050E-01 3.75697498237750E-01 2.73151956674469E-01 - 0.06528425049003 6.01176472004164E-01 -6.49246752046031E-01 4.44671250980056E-01 1.15750824731392E-02 2.64242008218271E-02 3.21419406461384E-01 6.71145391956609E-02 -2.48187986790455E-02 - -############################################################################################################################# -# Rhodium -############################################################################################################################# -Rh TZV2P-MOLOPT-SCAN-GTH-q17 TZV2P-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 7 4 3 3 2 - 5.00580886104184 5.40175242781498E-01 1.47787413359300E-01 1.10459108123033E-01 -1.98691024965305E-01 2.11926264351490E-01 3.82456713341673E-01 -1.18694094325733E-02 2.87169225743511E-01 3.09274241508744E-01 -1.15451634570929E-02 2.30362096906970E-01 -1.97914370807680E-01 - 4.58119119676744 -7.11594388689476E-01 -1.83950653862064E-01 -1.70667612946217E-01 2.47268891995396E-01 -3.32387308785431E-01 -5.10921514300274E-01 1.09015063062511E-02 5.29722284002531E-01 -4.76166458179030E-02 4.09591281468169E-02 -2.67784926390131E-01 2.08867016923565E-01 - 1.97580607835969 5.61343661085913E-02 -1.00125320613851E-02 7.83009428941421E-02 -1.09206336086659E-02 2.89070689297284E-01 1.94697433280994E-01 4.93592976848480E-02 -7.52102719932042E-01 1.72888532005335E-01 -1.49624351963647E-01 1.20485464252071E-01 1.95028043556609E-01 - 0.90873041842646 2.64482051564546E-01 -1.90962155216920E-01 3.80952489567066E-01 8.52821899140317E-01 5.50236927865458E-01 2.62256028234245E-01 1.74768146725847E-01 2.19409534015782E-01 7.04299803979859E-01 -4.03971302538636E-01 2.34639869723594E-01 8.69541983501569E-01 - 0.38519739091550 1.30142395038690E-01 3.31602810637893E-02 -2.57807106896217E-01 2.34959055295715E-01 -1.83725958968260E-01 3.76485361822843E-01 -6.53556994050180E-01 -1.51011121007567E-01 5.54131894760454E-01 1.74498943329171E-01 7.81769622568930E-01 2.86083707733460E-02 - 0.13500564216110 1.01636322433478E-01 6.28506159026930E-01 -6.22238474833761E-01 3.41000173118840E-01 -6.18383989939427E-01 5.57502707667979E-01 1.22414063169129E-01 -1.65685254549201E-02 2.62726818106873E-01 8.24480414279814E-01 4.40972195384882E-01 -3.35188746472995E-01 - 0.05417158652562 -3.18551919456136E-01 7.15286408159627E-01 5.94785919830660E-01 2.16481875768170E-02 -2.05254496239585E-01 1.82894114310948E-01 7.24319046807804E-01 -7.08646365289624E-03 8.11803251056364E-03 3.19985881396177E-01 -5.63045937595966E-03 9.94753114267395E-02 - -Rh TZVP-MOLOPT-SCAN-GTH-q17 TZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 7 4 3 3 1 - 5.00580886104184 5.40175242781498E-01 1.47787413359300E-01 1.10459108123033E-01 -1.98691024965305E-01 2.11926264351490E-01 3.82456713341673E-01 -1.18694094325733E-02 2.87169225743511E-01 3.09274241508744E-01 -1.15451634570929E-02 2.30362096906970E-01 - 4.58119119676744 -7.11594388689476E-01 -1.83950653862064E-01 -1.70667612946217E-01 2.47268891995396E-01 -3.32387308785431E-01 -5.10921514300274E-01 1.09015063062511E-02 5.29722284002531E-01 -4.76166458179030E-02 4.09591281468169E-02 -2.67784926390131E-01 - 1.97580607835969 5.61343661085913E-02 -1.00125320613851E-02 7.83009428941421E-02 -1.09206336086659E-02 2.89070689297284E-01 1.94697433280994E-01 4.93592976848480E-02 -7.52102719932042E-01 1.72888532005335E-01 -1.49624351963647E-01 1.20485464252071E-01 - 0.90873041842646 2.64482051564546E-01 -1.90962155216920E-01 3.80952489567066E-01 8.52821899140317E-01 5.50236927865458E-01 2.62256028234245E-01 1.74768146725847E-01 2.19409534015782E-01 7.04299803979859E-01 -4.03971302538636E-01 2.34639869723594E-01 - 0.38519739091550 1.30142395038690E-01 3.31602810637893E-02 -2.57807106896217E-01 2.34959055295715E-01 -1.83725958968260E-01 3.76485361822843E-01 -6.53556994050180E-01 -1.51011121007567E-01 5.54131894760454E-01 1.74498943329171E-01 7.81769622568930E-01 - 0.13500564216110 1.01636322433478E-01 6.28506159026930E-01 -6.22238474833761E-01 3.41000173118840E-01 -6.18383989939427E-01 5.57502707667979E-01 1.22414063169129E-01 -1.65685254549201E-02 2.62726818106873E-01 8.24480414279814E-01 4.40972195384882E-01 - 0.05417158652562 -3.18551919456136E-01 7.15286408159627E-01 5.94785919830660E-01 2.16481875768170E-02 -2.05254496239585E-01 1.82894114310948E-01 7.24319046807804E-01 -7.08646365289624E-03 8.11803251056364E-03 3.19985881396177E-01 -5.63045937595966E-03 - -Rh DZVP-MOLOPT-SCAN-GTH-q17 DZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 7 3 2 2 1 - 5.00580886104184 5.40175242781498E-01 1.47787413359300E-01 1.10459108123033E-01 2.11926264351490E-01 3.82456713341673E-01 2.87169225743511E-01 3.09274241508744E-01 2.30362096906970E-01 - 4.58119119676744 -7.11594388689476E-01 -1.83950653862064E-01 -1.70667612946217E-01 -3.32387308785431E-01 -5.10921514300274E-01 5.29722284002531E-01 -4.76166458179030E-02 -2.67784926390131E-01 - 1.97580607835969 5.61343661085913E-02 -1.00125320613851E-02 7.83009428941421E-02 2.89070689297284E-01 1.94697433280994E-01 -7.52102719932042E-01 1.72888532005335E-01 1.20485464252071E-01 - 0.90873041842646 2.64482051564546E-01 -1.90962155216920E-01 3.80952489567066E-01 5.50236927865458E-01 2.62256028234245E-01 2.19409534015782E-01 7.04299803979859E-01 2.34639869723594E-01 - 0.38519739091550 1.30142395038690E-01 3.31602810637893E-02 -2.57807106896217E-01 -1.83725958968260E-01 3.76485361822843E-01 -1.51011121007567E-01 5.54131894760454E-01 7.81769622568930E-01 - 0.13500564216110 1.01636322433478E-01 6.28506159026930E-01 -6.22238474833761E-01 -6.18383989939427E-01 5.57502707667979E-01 -1.65685254549201E-02 2.62726818106873E-01 4.40972195384882E-01 - 0.05417158652562 -3.18551919456136E-01 7.15286408159627E-01 5.94785919830660E-01 -2.05254496239585E-01 1.82894114310948E-01 -7.08646365289624E-03 8.11803251056364E-03 -5.63045937595966E-03 - -############################################################################################################################# -# Palladium -############################################################################################################################# -Pd TZV2P-MOLOPT-SCAN-GTH-q18 TZV2P-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 7 4 3 3 2 - 5.90961010423119 2.23639624031300E-01 2.41560202003441E-01 8.24612559206287E-02 -4.24587577017347E-01 5.33779875731047E-02 1.47783217733397E-01 -5.78528986367536E-02 1.15780613587876E-01 2.20492414425534E-02 -1.05009807319148E-01 4.00924599706057E-02 -8.16041392424923E-02 - 4.73167297352569 -4.85029326206233E-01 -4.68313929898830E-01 -1.13622273095567E-01 5.01385243652052E-01 -1.58609852804862E-01 -3.42220845071669E-01 7.77259893804160E-02 -1.38731818381524E-01 -1.13607783986934E-01 8.22380740407038E-02 -6.65363166907293E-02 1.04877445688057E-01 - 2.11758590295130 1.36998913131291E-01 5.99256234443955E-02 -7.24841612556271E-02 1.85868900684468E-01 2.69558765147873E-01 4.08023055972218E-01 1.06233301447052E-02 6.39006523147568E-02 5.05951958976173E-01 7.67676026589543E-02 9.24789633998735E-02 1.28257405863963E-01 - 0.98244508468289 6.53498114116242E-01 1.97611612799654E-01 -1.55107112916756E-01 6.43386565725237E-01 4.80518678334119E-01 5.75392791758467E-01 1.94447579353310E-01 -4.77969171386686E-01 7.33068316902249E-01 2.24728523252047E-01 2.42641575940281E-01 7.57366033982106E-01 - 0.41635101496535 8.72739143932432E-02 2.65919323174628E-02 -6.25054828260444E-02 1.03900865762005E-01 -8.55452007554733E-02 3.05723129968431E-01 -5.12078377892340E-01 6.17875861250567E-01 4.19335668250480E-01 -3.90271788124379E-01 6.64635128454513E-01 2.97941806975787E-01 - 0.15981362652492 -2.71297480255050E-01 4.65896746543219E-01 7.76829969482696E-01 3.23308228765147E-01 -6.94453168749031E-01 4.46466010755957E-01 -2.93791832692568E-01 5.00524852449121E-01 1.18370361650967E-01 1.83433458097234E-01 6.74725616701533E-01 -5.37921133477888E-01 - 0.06641562034283 -4.33225489790441E-01 6.79648727438194E-01 -5.86179335484016E-01 6.72391626940172E-02 -4.22907072513557E-01 2.65869900109534E-01 7.77271567968833E-01 3.20179328014942E-01 -5.81086495042340E-02 8.60147524212279E-01 1.71882833230742E-01 -1.18994739671841E-01 - -Pd TZVP-MOLOPT-SCAN-GTH-q18 TZVP-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 7 4 3 3 1 - 5.90961010423119 2.23639624031300E-01 2.41560202003441E-01 8.24612559206287E-02 -4.24587577017347E-01 5.33779875731047E-02 1.47783217733397E-01 -5.78528986367536E-02 1.15780613587876E-01 2.20492414425534E-02 -1.05009807319148E-01 4.00924599706057E-02 - 4.73167297352569 -4.85029326206233E-01 -4.68313929898830E-01 -1.13622273095567E-01 5.01385243652052E-01 -1.58609852804862E-01 -3.42220845071669E-01 7.77259893804160E-02 -1.38731818381524E-01 -1.13607783986934E-01 8.22380740407038E-02 -6.65363166907293E-02 - 2.11758590295130 1.36998913131291E-01 5.99256234443955E-02 -7.24841612556271E-02 1.85868900684468E-01 2.69558765147873E-01 4.08023055972218E-01 1.06233301447052E-02 6.39006523147568E-02 5.05951958976173E-01 7.67676026589543E-02 9.24789633998735E-02 - 0.98244508468289 6.53498114116242E-01 1.97611612799654E-01 -1.55107112916756E-01 6.43386565725237E-01 4.80518678334119E-01 5.75392791758467E-01 1.94447579353310E-01 -4.77969171386686E-01 7.33068316902249E-01 2.24728523252047E-01 2.42641575940281E-01 - 0.41635101496535 8.72739143932432E-02 2.65919323174628E-02 -6.25054828260444E-02 1.03900865762005E-01 -8.55452007554733E-02 3.05723129968431E-01 -5.12078377892340E-01 6.17875861250567E-01 4.19335668250480E-01 -3.90271788124379E-01 6.64635128454513E-01 - 0.15981362652492 -2.71297480255050E-01 4.65896746543219E-01 7.76829969482696E-01 3.23308228765147E-01 -6.94453168749031E-01 4.46466010755957E-01 -2.93791832692568E-01 5.00524852449121E-01 1.18370361650967E-01 1.83433458097234E-01 6.74725616701533E-01 - 0.06641562034283 -4.33225489790441E-01 6.79648727438194E-01 -5.86179335484016E-01 6.72391626940172E-02 -4.22907072513557E-01 2.65869900109534E-01 7.77271567968833E-01 3.20179328014942E-01 -5.81086495042340E-02 8.60147524212279E-01 1.71882833230742E-01 - -Pd DZVP-MOLOPT-SCAN-GTH-q18 DZVP-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 7 3 2 2 1 - 5.90961010423119 2.23639624031300E-01 2.41560202003441E-01 -4.24587577017347E-01 5.33779875731047E-02 1.47783217733397E-01 1.15780613587876E-01 2.20492414425534E-02 4.00924599706057E-02 - 4.73167297352569 -4.85029326206233E-01 -4.68313929898830E-01 5.01385243652052E-01 -1.58609852804862E-01 -3.42220845071669E-01 -1.38731818381524E-01 -1.13607783986934E-01 -6.65363166907293E-02 - 2.11758590295130 1.36998913131291E-01 5.99256234443955E-02 1.85868900684468E-01 2.69558765147873E-01 4.08023055972218E-01 6.39006523147568E-02 5.05951958976173E-01 9.24789633998735E-02 - 0.98244508468289 6.53498114116242E-01 1.97611612799654E-01 6.43386565725237E-01 4.80518678334119E-01 5.75392791758467E-01 -4.77969171386686E-01 7.33068316902249E-01 2.42641575940281E-01 - 0.41635101496535 8.72739143932432E-02 2.65919323174628E-02 1.03900865762005E-01 -8.55452007554733E-02 3.05723129968431E-01 6.17875861250567E-01 4.19335668250480E-01 6.64635128454513E-01 - 0.15981362652492 -2.71297480255050E-01 4.65896746543219E-01 3.23308228765147E-01 -6.94453168749031E-01 4.46466010755957E-01 5.00524852449121E-01 1.18370361650967E-01 6.74725616701533E-01 - 0.06641562034283 -4.33225489790441E-01 6.79648727438194E-01 6.72391626940172E-02 -4.22907072513557E-01 2.65869900109534E-01 3.20179328014942E-01 -5.81086495042340E-02 1.71882833230742E-01 - -############################################################################################################################# -# Silver -############################################################################################################################# - -Ag TZV2P-MOLOPT-SCAN-GTH-q11 TZV2P-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 2 - 2.52629594450425 6.56710904855403E-02 -1.94934175341438E-02 7.12428121144422E-01 -5.57124560599985E-02 -6.71950195878551E-02 -6.95157986262446E-01 -3.64402657869280E-01 -3.25458105585998E-02 -4.40527470695278E-02 -1.58235929759274E-02 6.84212143009890E-03 - 1.18772155219709 -1.73237674111671E-01 1.00552563984242E-01 -6.54836375854260E-01 8.09415150093289E-02 2.04079306837501E-01 6.55074666560002E-01 -6.65615590378613E-01 -2.01117770174987E-01 5.52789328252175E-01 -3.32608407131555E-02 -1.24818637122331E-01 - 0.47573413409042 -4.01519636385667E-01 5.01204916209337E-02 2.29531602306957E-01 3.56897172516933E-01 2.92717106878055E-01 -2.75916796089713E-01 -5.78976733788421E-01 1.90165986303692E-02 -7.69998594323773E-01 -6.06044930721304E-01 -6.01406502781534E-01 - 0.17884277037511 7.71193786267121E-01 -4.69552224366047E-01 -1.02040699176152E-01 -1.05011450844398E-01 -9.00933915497017E-01 1.05501320348464E-01 -2.86881540291577E-01 1.97012483957822E-01 3.08520985814378E-01 -3.05751574483290E-01 -4.10791002042619E-01 - 0.05321673615010 4.57949933685466E-01 8.75510041896498E-01 2.32041443438246E-02 9.23006823825659E-01 -2.37636784003377E-01 1.92859639935908E-02 -8.15568044638724E-02 9.58810128688796E-01 6.63346070891755E-02 -7.33395423375675E-01 6.73746587564023E-01 - -Ag TZVP-MOLOPT-SCAN-GTH-q11 TZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 1 - 2.52629594450425 6.56710904855403E-02 -1.94934175341438E-02 7.12428121144422E-01 -5.57124560599985E-02 -6.71950195878551E-02 -6.95157986262446E-01 -3.64402657869280E-01 -3.25458105585998E-02 -4.40527470695278E-02 -1.58235929759274E-02 - 1.18772155219709 -1.73237674111671E-01 1.00552563984242E-01 -6.54836375854260E-01 8.09415150093289E-02 2.04079306837501E-01 6.55074666560002E-01 -6.65615590378613E-01 -2.01117770174987E-01 5.52789328252175E-01 -3.32608407131555E-02 - 0.47573413409042 -4.01519636385667E-01 5.01204916209337E-02 2.29531602306957E-01 3.56897172516933E-01 2.92717106878055E-01 -2.75916796089713E-01 -5.78976733788421E-01 1.90165986303692E-02 -7.69998594323773E-01 -6.06044930721304E-01 - 0.17884277037511 7.71193786267121E-01 -4.69552224366047E-01 -1.02040699176152E-01 -1.05011450844398E-01 -9.00933915497017E-01 1.05501320348464E-01 -2.86881540291577E-01 1.97012483957822E-01 3.08520985814378E-01 -3.05751574483290E-01 - 0.05321673615010 4.57949933685466E-01 8.75510041896498E-01 2.32041443438246E-02 9.23006823825659E-01 -2.37636784003377E-01 1.92859639935908E-02 -8.15568044638724E-02 9.58810128688796E-01 6.63346070891755E-02 -7.33395423375675E-01 - -Ag DZVP-MOLOPT-SCAN-GTH-q11 DZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 2 2 2 1 - 2.52629594450425 6.56710904855403E-02 -1.94934175341438E-02 -5.57124560599985E-02 -6.71950195878551E-02 -3.64402657869280E-01 -3.25458105585998E-02 -1.58235929759274E-02 - 1.18772155219709 -1.73237674111671E-01 1.00552563984242E-01 8.09415150093289E-02 2.04079306837501E-01 -6.65615590378613E-01 -2.01117770174987E-01 -3.32608407131555E-02 - 0.47573413409042 -4.01519636385667E-01 5.01204916209337E-02 3.56897172516933E-01 2.92717106878055E-01 -5.78976733788421E-01 1.90165986303692E-02 -6.06044930721304E-01 - 0.17884277037511 7.71193786267121E-01 -4.69552224366047E-01 -1.05011450844398E-01 -9.00933915497017E-01 -2.86881540291577E-01 1.97012483957822E-01 -3.05751574483290E-01 - 0.05321673615010 4.57949933685466E-01 8.75510041896498E-01 9.23006823825659E-01 -2.37636784003377E-01 -8.15568044638724E-02 9.58810128688796E-01 -7.33395423375675E-01 - -############################################################################################################################# -# Cadmium -############################################################################################################################# - -Cd TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 3 3 3 2 - 2.53386478912573 6.42490710045332E-02 -4.44727676570463E-03 1.47794207492966E-01 2.08658729580014E-02 -2.97459000932328E-02 -1.04480809146089E-01 -4.68266413482618E-01 -2.85889149216821E-02 -2.59670766334757E-02 -2.30376587282262E-02 2.94215643775012E-03 - 1.20606035702092 -1.71271353305671E-01 -3.18855956596546E-02 -3.58651490446782E-01 -1.15116342917349E-01 9.80960412161312E-02 3.83033649497223E-01 -6.72686659310235E-01 -3.80135993746751E-01 4.22926811152224E-01 2.57181141933955E-03 -1.02987175347942E-01 - 0.52595740462524 -4.27225077326518E-01 2.25244974714209E-01 8.30587146207728E-01 1.81546001241156E-01 2.89521064609280E-01 -8.63978347341567E-01 -5.20024348413545E-01 2.28166593767086E-01 -3.47823483796332E-01 -5.82747033625907E-01 -1.40824148676420E-01 - 0.22237264752353 7.11663739226245E-01 -4.93491093644658E-01 3.99562648692548E-01 -7.78269745988424E-02 -9.44412501382053E-01 -2.45268209674266E-01 -2.38797804059399E-01 5.47658268414899E-01 -4.63849394114636E-01 -8.10351797317448E-01 3.21763683549791E-02 - 0.07659796790482 5.26831696071684E-01 8.39461001106182E-01 -8.14221177391427E-04 9.73291762215818E-01 -1.17281407333681E-01 1.89087028960562E-01 -2.77400472897540E-02 7.09006154223848E-01 6.95931883907463E-01 -5.65553839252615E-02 9.84133235846851E-01 - -Cd TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 3 3 3 1 - 2.53386478912573 6.42490710045332E-02 -4.44727676570463E-03 1.47794207492966E-01 2.08658729580014E-02 -2.97459000932328E-02 -1.04480809146089E-01 -4.68266413482618E-01 -2.85889149216821E-02 -2.59670766334757E-02 -2.30376587282262E-02 - 1.20606035702092 -1.71271353305671E-01 -3.18855956596546E-02 -3.58651490446782E-01 -1.15116342917349E-01 9.80960412161312E-02 3.83033649497223E-01 -6.72686659310235E-01 -3.80135993746751E-01 4.22926811152224E-01 2.57181141933955E-03 - 0.52595740462524 -4.27225077326518E-01 2.25244974714209E-01 8.30587146207728E-01 1.81546001241156E-01 2.89521064609280E-01 -8.63978347341567E-01 -5.20024348413545E-01 2.28166593767086E-01 -3.47823483796332E-01 -5.82747033625907E-01 - 0.22237264752353 7.11663739226245E-01 -4.93491093644658E-01 3.99562648692548E-01 -7.78269745988424E-02 -9.44412501382053E-01 -2.45268209674266E-01 -2.38797804059399E-01 5.47658268414899E-01 -4.63849394114636E-01 -8.10351797317448E-01 - 0.07659796790482 5.26831696071684E-01 8.39461001106182E-01 -8.14221177391427E-04 9.73291762215818E-01 -1.17281407333681E-01 1.89087028960562E-01 -2.77400472897540E-02 7.09006154223848E-01 6.95931883907463E-01 -5.65553839252615E-02 - -Cd DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 2 2 2 1 - 2.53386478912573 6.42490710045332E-02 -4.44727676570463E-03 2.08658729580014E-02 -2.97459000932328E-02 -4.68266413482618E-01 -2.85889149216821E-02 -2.30376587282262E-02 - 1.20606035702092 -1.71271353305671E-01 -3.18855956596546E-02 -1.15116342917349E-01 9.80960412161312E-02 -6.72686659310235E-01 -3.80135993746751E-01 2.57181141933955E-03 - 0.52595740462524 -4.27225077326518E-01 2.25244974714209E-01 1.81546001241156E-01 2.89521064609280E-01 -5.20024348413545E-01 2.28166593767086E-01 -5.82747033625907E-01 - 0.22237264752353 7.11663739226245E-01 -4.93491093644658E-01 -7.78269745988424E-02 -9.44412501382053E-01 -2.38797804059399E-01 5.47658268414899E-01 -8.10351797317448E-01 - 0.07659796790482 5.26831696071684E-01 8.39461001106182E-01 9.73291762215818E-01 -1.17281407333681E-01 -2.77400472897540E-02 7.09006154223848E-01 -5.65553839252615E-02 - -############################################################################################################################# -# Indium -############################################################################################################################# - -In TZV2P-MOLOPT-SCAN-GTH-q13 TZV2P-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 2.85705036722393 -3.26967006360513E-02 -2.73301745820271E-02 3.16380078215135E-01 1.76225779042405E-02 -2.27254317628753E-02 3.33954744593407E-01 3.09070941140907E-01 -3.48730630603045E-01 5.96077267432888E-02 1.18656832715002E-01 1.47941746841679E-01 - 1.47813968814632 7.69569882491844E-02 -3.94705577557386E-02 -5.26388188589765E-01 -4.12502522353044E-02 1.07764137197402E-01 -8.42809145453211E-01 5.23048309558978E-01 -3.26092239160655E-01 -1.36711565131919E-01 -3.47233359205263E-01 -3.36241310750865E-01 - 0.73600297689376 1.43302540515710E-01 6.25095574277251E-01 -5.59239533709751E-01 -1.76265850519177E-01 -4.55297123416273E-01 3.15666057049296E-01 2.28393897385949E-01 -6.09826958033476E-01 4.26554374161790E-01 6.74959298437653E-01 3.45775100648531E-01 - 0.32947277879700 7.38463321583171E-03 -6.53142204260571E-01 -2.19019842194330E-01 3.23985793840032E-01 7.97903261636827E-01 2.57974485202690E-01 5.01099985473680E-01 1.32394828658114E-01 -7.07670218407900E-01 1.08381677339876E-01 -7.20984690847933E-01 - 0.12378043600657 -8.16181336800449E-01 -1.64314447454365E-01 -3.88530006619567E-01 8.61814928187636E-01 -3.78752223564654E-01 -9.85479442845809E-02 2.19163588816522E-01 1.63473998954557E-01 2.39187803164937E-01 5.22771823718893E-01 -3.11637568268197E-01 - 0.04773240867833 -5.53413427972050E-01 3.91607817871618E-01 3.33384174248331E-01 3.45291827766120E-01 -2.17281639422484E-02 4.73220983539477E-02 5.28770245704093E-01 5.96581713685916E-01 4.87647710494747E-01 -3.53189082645884E-01 3.58549441310772E-01 - -In TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 2.85705036722393 -3.26967006360513E-02 -2.73301745820271E-02 3.16380078215135E-01 1.76225779042405E-02 -2.27254317628753E-02 3.33954744593407E-01 3.09070941140907E-01 -3.48730630603045E-01 5.96077267432888E-02 1.18656832715002E-01 - 1.47813968814632 7.69569882491844E-02 -3.94705577557386E-02 -5.26388188589765E-01 -4.12502522353044E-02 1.07764137197402E-01 -8.42809145453211E-01 5.23048309558978E-01 -3.26092239160655E-01 -1.36711565131919E-01 -3.47233359205263E-01 - 0.73600297689376 1.43302540515710E-01 6.25095574277251E-01 -5.59239533709751E-01 -1.76265850519177E-01 -4.55297123416273E-01 3.15666057049296E-01 2.28393897385949E-01 -6.09826958033476E-01 4.26554374161790E-01 6.74959298437653E-01 - 0.32947277879700 7.38463321583171E-03 -6.53142204260571E-01 -2.19019842194330E-01 3.23985793840032E-01 7.97903261636827E-01 2.57974485202690E-01 5.01099985473680E-01 1.32394828658114E-01 -7.07670218407900E-01 1.08381677339876E-01 - 0.12378043600657 -8.16181336800449E-01 -1.64314447454365E-01 -3.88530006619567E-01 8.61814928187636E-01 -3.78752223564654E-01 -9.85479442845809E-02 2.19163588816522E-01 1.63473998954557E-01 2.39187803164937E-01 5.22771823718893E-01 - 0.04773240867833 -5.53413427972050E-01 3.91607817871618E-01 3.33384174248331E-01 3.45291827766120E-01 -2.17281639422484E-02 4.73220983539477E-02 5.28770245704093E-01 5.96581713685916E-01 4.87647710494747E-01 -3.53189082645884E-01 - -In DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.85705036722393 -3.26967006360513E-02 -2.73301745820271E-02 1.76225779042405E-02 -2.27254317628753E-02 3.09070941140907E-01 -3.48730630603045E-01 1.18656832715002E-01 - 1.47813968814632 7.69569882491844E-02 -3.94705577557386E-02 -4.12502522353044E-02 1.07764137197402E-01 5.23048309558978E-01 -3.26092239160655E-01 -3.47233359205263E-01 - 0.73600297689376 1.43302540515710E-01 6.25095574277251E-01 -1.76265850519177E-01 -4.55297123416273E-01 2.28393897385949E-01 -6.09826958033476E-01 6.74959298437653E-01 - 0.32947277879700 7.38463321583171E-03 -6.53142204260571E-01 3.23985793840032E-01 7.97903261636827E-01 5.01099985473680E-01 1.32394828658114E-01 1.08381677339876E-01 - 0.12378043600657 -8.16181336800449E-01 -1.64314447454365E-01 8.61814928187636E-01 -3.78752223564654E-01 2.19163588816522E-01 1.63473998954557E-01 5.22771823718893E-01 - 0.04773240867833 -5.53413427972050E-01 3.91607817871618E-01 3.45291827766120E-01 -2.17281639422484E-02 5.28770245704093E-01 5.96581713685916E-01 -3.53189082645884E-01 - -############################################################################################################################# -# Tin -############################################################################################################################# - -Sn TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 0.60471998519913 7.07695428513792E-01 -1.21584311949397E-01 -9.55482294480709E-02 6.84428397759033E-01 -6.47501923766879E-02 -2.21472756440741E-01 6.48567730927370E-01 9.97410625493002E-02 -6.10331013368553E-01 - 0.56390136660932 -6.97812861414712E-01 -9.16755568195010E-02 5.71020468534052E-02 -7.25621107006298E-01 -2.86926004815841E-02 -1.20260396179188E-01 -7.42213141576114E-01 -1.24649963603806E-01 7.65622998776310E-01 - 0.16141540324017 -7.24627782667921E-02 6.00255806577418E-01 -7.93411626709195E-01 -3.16049953841712E-02 6.94746688379959E-01 -7.06704688286161E-01 -1.61051902425021E-01 7.91390534823247E-01 2.03254588417154E-01 - 0.05998809044893 8.35077042598463E-02 7.85178842073396E-01 5.98421158296697E-01 6.35051310897303E-02 7.15759167772140E-01 6.61101912582111E-01 -5.04166202429239E-02 5.90097558381054E-01 -2.24725447113664E-03 - -Sn TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 0.60471998519913 7.07695428513792E-01 -1.21584311949397E-01 -9.55482294480709E-02 6.84428397759033E-01 -6.47501923766879E-02 -2.21472756440741E-01 6.48567730927370E-01 - 0.56390136660932 -6.97812861414712E-01 -9.16755568195010E-02 5.71020468534052E-02 -7.25621107006298E-01 -2.86926004815841E-02 -1.20260396179188E-01 -7.42213141576114E-01 - 0.16141540324017 -7.24627782667921E-02 6.00255806577418E-01 -7.93411626709195E-01 -3.16049953841712E-02 6.94746688379959E-01 -7.06704688286161E-01 -1.61051902425021E-01 - 0.05998809044893 8.35077042598463E-02 7.85178842073396E-01 5.98421158296697E-01 6.35051310897303E-02 7.15759167772140E-01 6.61101912582111E-01 -5.04166202429239E-02 - -Sn DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 0.60471998519913 7.07695428513792E-01 -1.21584311949397E-01 6.84428397759033E-01 -6.47501923766879E-02 6.48567730927370E-01 - 0.56390136660932 -6.97812861414712E-01 -9.16755568195010E-02 -7.25621107006298E-01 -2.86926004815841E-02 -7.42213141576114E-01 - 0.16141540324017 -7.24627782667921E-02 6.00255806577418E-01 -3.16049953841712E-02 6.94746688379959E-01 -1.61051902425021E-01 - 0.05998809044893 8.35077042598463E-02 7.85178842073396E-01 6.35051310897303E-02 7.15759167772140E-01 -5.04166202429239E-02 - -############################################################################################################################# -# Antimon -############################################################################################################################# - -Sb TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 0.68955647923162 8.14429707826861E-02 -7.16453066382730E-01 4.07543927167799E-01 6.47873722167690E-02 -6.95907742556370E-01 1.70786071617340E-02 6.83635124643102E-01 2.19400702968738E-02 -2.82122724144173E-01 - 0.66431460027541 -6.13662506030131E-03 6.85611510011644E-01 5.48488084360806E-01 1.64453807599170E-02 7.14363784126460E-01 1.07809235098850E-01 -7.14941223633665E-01 -5.55667094438558E-02 5.70945971447667E-01 - 0.20130755013075 -1.65200853669805E-01 1.00697096698280E-01 -7.14450531377986E-01 -5.24595629035825E-01 3.80844114004600E-02 -8.44022393946902E-01 -1.43192519799537E-01 1.64991169089756E-01 7.70615260679912E-01 - 0.07626626215276 -9.82872352998968E-01 -8.05726735740759E-02 1.50430073311735E-01 -8.48723495521017E-01 -6.28201829582073E-02 5.25082554005516E-01 -3.15905900050384E-02 9.84484072110537E-01 2.40745969100645E-02 - -Sb TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 0.68955647923162 8.14429707826861E-02 -7.16453066382730E-01 4.07543927167799E-01 6.47873722167690E-02 -6.95907742556370E-01 1.70786071617340E-02 6.83635124643102E-01 - 0.66431460027541 -6.13662506030131E-03 6.85611510011644E-01 5.48488084360806E-01 1.64453807599170E-02 7.14363784126460E-01 1.07809235098850E-01 -7.14941223633665E-01 - 0.20130755013075 -1.65200853669805E-01 1.00697096698280E-01 -7.14450531377986E-01 -5.24595629035825E-01 3.80844114004600E-02 -8.44022393946902E-01 -1.43192519799537E-01 - 0.07626626215276 -9.82872352998968E-01 -8.05726735740759E-02 1.50430073311735E-01 -8.48723495521017E-01 -6.28201829582073E-02 5.25082554005516E-01 -3.15905900050384E-02 - -Sb DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 0.68955647923162 8.14429707826861E-02 -7.16453066382730E-01 6.47873722167690E-02 -6.95907742556370E-01 6.83635124643102E-01 - 0.66431460027541 -6.13662506030131E-03 6.85611510011644E-01 1.64453807599170E-02 7.14363784126460E-01 -7.14941223633665E-01 - 0.20130755013075 -1.65200853669805E-01 1.00697096698280E-01 -5.24595629035825E-01 3.80844114004600E-02 -1.43192519799537E-01 - 0.07626626215276 -9.82872352998968E-01 -8.05726735740759E-02 -8.48723495521017E-01 -6.28201829582073E-02 -3.15905900050384E-02 - -############################################################################################################################# -# Tellur -############################################################################################################################# - -Te TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.45612323342872 1.53812939327988E-02 6.75422390955316E-01 7.05799023029211E-01 5.10863028112625E-01 -4.08858294585965E-01 -7.55948263478953E-01 -1.51397856184743E-01 2.58660135165125E-01 -6.68492986820578E-01 - 1.41518150507684 -7.94600880134949E-02 -7.26008799520167E-01 6.81198265347646E-01 -2.29771264953001E-01 -5.83887760548675E-01 1.40357707191130E-01 2.21309423544689E-01 -2.23456274971870E-01 6.96117155116749E-01 - 0.29649421229971 -2.32023931376623E-03 1.09934377486077E-01 1.89455412893166E-01 4.54192657388032E-01 6.31122435220304E-01 -5.09065100968592E-02 -8.77701501527194E-01 -4.69372670268244E-01 2.61159327020994E-01 - 0.10802563432263 9.96716673232352E-01 -6.80459364123965E-02 4.38555458733458E-02 6.92772085381834E-01 -3.05932099968772E-01 6.37377803351326E-01 -3.97166089199331E-01 8.14156940679937E-01 -1.82712570396382E-02 - -Te TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.45612323342872 1.53812939327988E-02 6.75422390955316E-01 7.05799023029211E-01 5.10863028112625E-01 -4.08858294585965E-01 -7.55948263478953E-01 -1.51397856184743E-01 - 1.41518150507684 -7.94600880134949E-02 -7.26008799520167E-01 6.81198265347646E-01 -2.29771264953001E-01 -5.83887760548675E-01 1.40357707191130E-01 2.21309423544689E-01 - 0.29649421229971 -2.32023931376623E-03 1.09934377486077E-01 1.89455412893166E-01 4.54192657388032E-01 6.31122435220304E-01 -5.09065100968592E-02 -8.77701501527194E-01 - 0.10802563432263 9.96716673232352E-01 -6.80459364123965E-02 4.38555458733458E-02 6.92772085381834E-01 -3.05932099968772E-01 6.37377803351326E-01 -3.97166089199331E-01 - -Te DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.45612323342872 1.53812939327988E-02 6.75422390955316E-01 5.10863028112625E-01 -4.08858294585965E-01 -1.51397856184743E-01 - 1.41518150507684 -7.94600880134949E-02 -7.26008799520167E-01 -2.29771264953001E-01 -5.83887760548675E-01 2.21309423544689E-01 - 0.29649421229971 -2.32023931376623E-03 1.09934377486077E-01 4.54192657388032E-01 6.31122435220304E-01 -8.77701501527194E-01 - 0.10802563432263 9.96716673232352E-01 -6.80459364123965E-02 6.92772085381834E-01 -3.05932099968772E-01 -3.97166089199331E-01 - -############################################################################################################################# -# Iodine -############################################################################################################################# - -I TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.00341315175671 -2.33371057605448E-01 -7.02257602012109E-01 5.20051268119696E-01 -1.61332567147454E-02 -7.07423354789830E-01 1.29791200961139E-02 7.07177940539371E-01 2.23677435803763E-02 -3.51326232327679E-01 - 1.00195586620763 1.84457732303120E-01 5.20884992027907E-01 1.08404031841287E-01 -1.60395144005578E-02 7.06790060906219E-01 1.30366530941991E-02 -7.06712172776440E-01 1.31938061464582E-02 4.72419059472167E-01 - 0.30519555199604 -2.17056072171355E-02 4.07794357635084E-01 8.37917536304449E-01 7.66289672682178E-01 -3.78104940898697E-05 -6.41828978667206E-01 -1.98943910253746E-02 -6.67001108328941E-02 8.00874071428399E-01 - 0.11100333145992 9.54485285942660E-01 -2.63090948869926E-01 1.25257521774668E-01 6.42092352817109E-01 -7.39760213710998E-05 7.66627125961927E-01 -7.84082073678377E-03 9.97435061917001E-01 1.09502659509122E-01 - -I TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.00341315175671 -2.33371057605448E-01 -7.02257602012109E-01 5.20051268119696E-01 -1.61332567147454E-02 -7.07423354789830E-01 1.29791200961139E-02 7.07177940539371E-01 - 1.00195586620763 1.84457732303120E-01 5.20884992027907E-01 1.08404031841287E-01 -1.60395144005578E-02 7.06790060906219E-01 1.30366530941991E-02 -7.06712172776440E-01 - 0.30519555199604 -2.17056072171355E-02 4.07794357635084E-01 8.37917536304449E-01 7.66289672682178E-01 -3.78104940898697E-05 -6.41828978667206E-01 -1.98943910253746E-02 - 0.11100333145992 9.54485285942660E-01 -2.63090948869926E-01 1.25257521774668E-01 6.42092352817109E-01 -7.39760213710998E-05 7.66627125961927E-01 -7.84082073678377E-03 - -I DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.00341315175671 -2.33371057605448E-01 -7.02257602012109E-01 -1.61332567147454E-02 -7.07423354789830E-01 7.07177940539371E-01 - 1.00195586620763 1.84457732303120E-01 5.20884992027907E-01 -1.60395144005578E-02 7.06790060906219E-01 -7.06712172776440E-01 - 0.30519555199604 -2.17056072171355E-02 4.07794357635084E-01 7.66289672682178E-01 -3.78104940898697E-05 -1.98943910253746E-02 - 0.11100333145992 9.54485285942660E-01 -2.63090948869926E-01 6.42092352817109E-01 -7.39760213710998E-05 -7.84082073678377E-03 - -############################################################################################################################# -# Xenon -############################################################################################################################# - -Xe TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 3 4 3 3 2 1 - 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 6.57783254878040E-01 -6.75424329937173E-01 6.02366602681447E-02 -5.84709311468914E-01 3.66538091049708E-01 1.52049259577109E-01 1.45443798560202E-02 - 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 7.14336328063572E-01 6.86268895099868E-01 -1.86488403820151E-01 -6.82017218191265E-01 -3.93548769815277E-01 -2.13488675286906E-01 9.23129345954241E-02 - 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 -1.16315348552382E-02 2.69846248571973E-01 6.12359664034117E-01 2.76622870545375E-01 -6.19270173644334E-01 7.66869565223738E-01 9.89139533772180E-01 - 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -2.38557136568193E-01 -4.46993053190667E-03 -7.65904211938005E-01 3.41243787728705E-01 -5.72078356189984E-01 -5.85845268069864E-01 -1.13444990413590E-01 - -Xe TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 3 3 1 - 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 6.57783254878040E-01 -6.75424329937173E-01 6.02366602681447E-02 -5.84709311468914E-01 3.66538091049708E-01 - 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 7.14336328063572E-01 6.86268895099868E-01 -1.86488403820151E-01 -6.82017218191265E-01 -3.93548769815277E-01 - 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 -1.16315348552382E-02 2.69846248571973E-01 6.12359664034117E-01 2.76622870545375E-01 -6.19270173644334E-01 - 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -2.38557136568193E-01 -4.46993053190667E-03 -7.65904211938005E-01 3.41243787728705E-01 -5.72078356189984E-01 - -Xe DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 2 2 1 - 0.91002149819418 7.10561734872125E-01 -9.10142757581694E-02 -6.75424329937173E-01 6.02366602681447E-02 3.66538091049708E-01 - 0.84467042999473 -6.88962428374585E-01 -1.16317460957648E-01 6.86268895099868E-01 -1.86488403820151E-01 -3.93548769815277E-01 - 0.24137284829354 -1.03368337164779E-01 7.57271101408199E-01 2.69846248571973E-01 6.12359664034117E-01 -6.19270173644334E-01 - 0.08489800714197 -9.87308467273462E-02 -6.36181679126800E-01 -4.46993053190667E-03 -7.65904211938005E-01 -5.72078356189984E-01 - -############################################################################################################################# -# Cesium -############################################################################################################################# - -Cs TZV2P-MOLOPT-SCAN-GTH-q9 TZV2P-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 4 3 2 - 2.01393549419747 1.41519314145481E-01 5.44944133840972E-01 1.10043087126804E-01 6.09943224353371E-01 3.92836384015360E-01 1.92584503252791E-01 -1.22983242715055E-01 -2.26282175512487E-01 2.68914669624197E-01 - 1.78167553793084 -1.63121153245048E-01 -7.26347703892210E-01 -1.60056898358402E-01 4.86523124736511E-01 -5.54142249043238E-01 -2.53494570903834E-01 1.69968595472957E-01 3.16685290309224E-01 -2.27573955965321E-01 - 0.58524397863192 -1.25541720753164E-01 1.71778506646070E-01 5.51900916834072E-02 -4.99022061534804E-01 3.32620020798760E-01 1.11774369070693E-01 -5.08962593630941E-01 -2.17077694708240E-01 -6.49665664856356E-02 - 0.24743499306840 -1.74163176074685E-01 1.91797911941507E-01 4.23024806187559E-01 3.55203277496505E-01 5.60363125523582E-01 5.11896259339220E-02 7.19836514163048E-01 -5.77729178700983E-01 -5.13189326217657E-01 - 0.09335429501402 4.07348737823704E-01 2.04035340989746E-01 -7.80149386135492E-01 1.10886355601891E-01 1.27704884373482E-01 8.30045862980415E-02 -4.02844485820519E-01 -6.07368591463490E-01 -1.07121214226741E-01 - 0.03261995253703 8.61009432777102E-01 -2.59865713974253E-01 4.14298576760604E-01 -6.14519492014762E-02 -3.12497192056935E-01 9.36294858951090E-01 1.28431265548153E-01 -3.14191770402089E-01 7.72551681886155E-01 - -Cs TZVP-MOLOPT-SCAN-GTH-q9 TZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 4 3 1 - 2.01393549419747 1.41519314145481E-01 5.44944133840972E-01 1.10043087126804E-01 6.09943224353371E-01 3.92836384015360E-01 1.92584503252791E-01 -1.22983242715055E-01 -2.26282175512487E-01 - 1.78167553793084 -1.63121153245048E-01 -7.26347703892210E-01 -1.60056898358402E-01 4.86523124736511E-01 -5.54142249043238E-01 -2.53494570903834E-01 1.69968595472957E-01 3.16685290309224E-01 - 0.58524397863192 -1.25541720753164E-01 1.71778506646070E-01 5.51900916834072E-02 -4.99022061534804E-01 3.32620020798760E-01 1.11774369070693E-01 -5.08962593630941E-01 -2.17077694708240E-01 - 0.24743499306840 -1.74163176074685E-01 1.91797911941507E-01 4.23024806187559E-01 3.55203277496505E-01 5.60363125523582E-01 5.11896259339220E-02 7.19836514163048E-01 -5.77729178700983E-01 - 0.09335429501402 4.07348737823704E-01 2.04035340989746E-01 -7.80149386135492E-01 1.10886355601891E-01 1.27704884373482E-01 8.30045862980415E-02 -4.02844485820519E-01 -6.07368591463490E-01 - 0.03261995253703 8.61009432777102E-01 -2.59865713974253E-01 4.14298576760604E-01 -6.14519492014762E-02 -3.12497192056935E-01 9.36294858951090E-01 1.28431265548153E-01 -3.14191770402089E-01 - -Cs DZVP-MOLOPT-SCAN-GTH-q9 DZVP-MOLOPT-MGGA-GTH-q9 - 1 - 2 0 2 6 3 2 1 - 2.01393549419747 1.41519314145481E-01 5.44944133840972E-01 1.10043087126804E-01 3.92836384015360E-01 1.92584503252791E-01 -2.26282175512487E-01 - 1.78167553793084 -1.63121153245048E-01 -7.26347703892210E-01 -1.60056898358402E-01 -5.54142249043238E-01 -2.53494570903834E-01 3.16685290309224E-01 - 0.58524397863192 -1.25541720753164E-01 1.71778506646070E-01 5.51900916834072E-02 3.32620020798760E-01 1.11774369070693E-01 -2.17077694708240E-01 - 0.24743499306840 -1.74163176074685E-01 1.91797911941507E-01 4.23024806187559E-01 5.60363125523582E-01 5.11896259339220E-02 -5.77729178700983E-01 - 0.09335429501402 4.07348737823704E-01 2.04035340989746E-01 -7.80149386135492E-01 1.27704884373482E-01 8.30045862980415E-02 -6.07368591463490E-01 - 0.03261995253703 8.61009432777102E-01 -2.59865713974253E-01 4.14298576760604E-01 -3.12497192056935E-01 9.36294858951090E-01 -3.14191770402089E-01 - -############################################################################################################################# -# Barium -############################################################################################################################# - -Ba TZV2P-MOLOPT-SCAN-GTH-q10 TZV2P-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 2.34872240329460 -3.19757441369220E-01 -2.64983708664715E-01 -1.26317305352925E-01 -2.54433811843354E-02 1.93865428147678E-01 1.16160697635641E-01 -5.81608905251080E-01 -8.76105183509310E-02 3.73451532666674E-02 - 1.83030059898137 -3.64364186593174E-02 7.95630024858554E-01 3.08745682164118E-01 2.78957721676032E-01 -3.93155247069001E-01 -2.35683083072038E-01 -4.50177129828863E-01 2.11151995009690E-01 -1.30770037349772E-01 - 0.25458547877095 -3.29892408640940E-01 -2.29404337669739E-01 -2.49024218751298E-01 4.88325394216557E-02 5.63732152532552E-01 3.49246036782344E-01 1.30124278956988E-01 -1.71139908903425E-01 7.55051736379281E-01 - 0.08215759016574 -5.47223523996799E-01 3.32604242218981E-01 -1.22812767924861E-02 -7.50103623044473E-01 -1.17829971353498E-01 4.06685138662172E-01 -5.90419855042477E-01 5.43730330586389E-01 5.65744759778097E-01 - 0.60970705943722 -6.58379330729743E-01 5.16336945793776E-02 -1.39819977008446E-01 5.97063362738051E-01 4.78840225170844E-01 2.42033987220458E-01 -1.66230922642612E-01 -4.50049855072166E-01 3.01672424018151E-01 - 0.03802402600291 -2.33841049556642E-01 -3.61716086435480E-01 8.98335418904542E-01 -3.24076169183370E-03 -4.96869544529965E-01 7.64862163720877E-01 2.56731338692062E-01 6.48276807550736E-01 -1.81115327981221E-02 - -Ba TZVP-MOLOPT-SCAN-GTH-q10 TZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 2.34872240329460 -3.19757441369220E-01 -2.64983708664715E-01 -1.26317305352925E-01 -2.54433811843354E-02 1.93865428147678E-01 1.16160697635641E-01 3.73451532666674E-02 - 1.83030059898137 -3.64364186593174E-02 7.95630024858554E-01 3.08745682164118E-01 2.78957721676032E-01 -3.93155247069001E-01 -2.35683083072038E-01 -1.30770037349772E-01 - 0.25458547877095 -3.29892408640940E-01 -2.29404337669739E-01 -2.49024218751298E-01 4.88325394216557E-02 5.63732152532552E-01 3.49246036782344E-01 7.55051736379281E-01 - 0.08215759016574 -5.47223523996799E-01 3.32604242218981E-01 -1.22812767924861E-02 -7.50103623044473E-01 -1.17829971353498E-01 4.06685138662172E-01 5.65744759778097E-01 - 0.60970705943722 -6.58379330729743E-01 5.16336945793776E-02 -1.39819977008446E-01 5.97063362738051E-01 4.78840225170844E-01 2.42033987220458E-01 3.01672424018151E-01 - 0.03802402600291 -2.33841049556642E-01 -3.61716086435480E-01 8.98335418904542E-01 -3.24076169183370E-03 -4.96869544529965E-01 7.64862163720877E-01 -1.81115327981221E-02 - -Ba DZVP-MOLOPT-SCAN-GTH-q10 DZVP-MOLOPT-MGGA-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 2.34872240329460 -3.19757441369220E-01 -2.64983708664715E-01 -1.26317305352925E-01 1.93865428147678E-01 1.16160697635641E-01 3.73451532666674E-02 - 1.83030059898137 -3.64364186593174E-02 7.95630024858554E-01 3.08745682164118E-01 -3.93155247069001E-01 -2.35683083072038E-01 -1.30770037349772E-01 - 0.25458547877095 -3.29892408640940E-01 -2.29404337669739E-01 -2.49024218751298E-01 5.63732152532552E-01 3.49246036782344E-01 7.55051736379281E-01 - 0.08215759016574 -5.47223523996799E-01 3.32604242218981E-01 -1.22812767924861E-02 -1.17829971353498E-01 4.06685138662172E-01 5.65744759778097E-01 - 0.60970705943722 -6.58379330729743E-01 5.16336945793776E-02 -1.39819977008446E-01 4.78840225170844E-01 2.42033987220458E-01 3.01672424018151E-01 - 0.03802402600291 -2.33841049556642E-01 -3.61716086435480E-01 8.98335418904542E-01 -4.96869544529965E-01 7.64862163720877E-01 -1.81115327981221E-02 - -############################################################################################################################# -# Lanthanides ... -############################################################################################################################# - -############################################################################################################################# -# Hafnium -############################################################################################################################# - -Hf TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 4 3 3 2 - 2.34823818048190 6.90182790925485E-01 -9.21409676392961E-03 1.73504390646044E-01 2.21983918611971E-01 -6.93974615417532E-01 3.88043655934578E-02 5.36864626093849E-02 -6.27850335311026E-01 2.41242508174536E-02 -1.78132594358853E-02 -1.14423950537327E-01 1.44979306848515E-02 - 2.26527948395492 -6.78507654918095E-01 2.42346529745398E-02 -1.71033375758163E-01 1.45785053052689E-01 7.11068169101955E-01 -3.56976503560331E-02 6.96640693164515E-02 6.75438146039406E-01 -4.53790370005857E-02 1.14919216593588E-02 1.42539377477915E-01 -2.59382389593613E-02 - 0.63331306050357 -1.79584691320614E-01 -2.94505127788600E-01 4.95098631486386E-01 7.70953969679960E-01 1.05642504774201E-01 1.73619501652676E-01 8.27052242432952E-02 2.74755786301110E-01 -4.47296014394446E-01 4.17129059918320E-01 -6.28737571811837E-01 -2.78895767453700E-01 - 0.21011063357636 1.62883925557544E-01 1.99737820013646E-01 -7.67484551071406E-01 5.66220849257596E-01 7.89574798315497E-03 -3.29817507771193E-01 -9.30335295656659E-01 2.64579948066767E-01 4.51264487727259E-01 -6.56648287611373E-01 -7.55418135543731E-01 2.55585993323967E-01 - 0.06136471748004 -6.70316549556971E-02 9.34183769382901E-01 3.26325941001235E-01 1.20390135330172E-01 -3.94792400497020E-02 -9.26442971360581E-01 3.46266898096060E-01 6.39841878883232E-02 7.70483874682977E-01 6.27986462651508E-01 2.49437706737989E-02 9.25208067776409E-01 - -Hf TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 4 3 3 1 - 2.34823818048190 6.90182790925485E-01 -9.21409676392961E-03 1.73504390646044E-01 2.21983918611971E-01 -6.93974615417532E-01 3.88043655934578E-02 5.36864626093849E-02 -6.27850335311026E-01 2.41242508174536E-02 -1.78132594358853E-02 -1.14423950537327E-01 - 2.26527948395492 -6.78507654918095E-01 2.42346529745398E-02 -1.71033375758163E-01 1.45785053052689E-01 7.11068169101955E-01 -3.56976503560331E-02 6.96640693164515E-02 6.75438146039406E-01 -4.53790370005857E-02 1.14919216593588E-02 1.42539377477915E-01 - 0.63331306050357 -1.79584691320614E-01 -2.94505127788600E-01 4.95098631486386E-01 7.70953969679960E-01 1.05642504774201E-01 1.73619501652676E-01 8.27052242432952E-02 2.74755786301110E-01 -4.47296014394446E-01 4.17129059918320E-01 -6.28737571811837E-01 - 0.21011063357636 1.62883925557544E-01 1.99737820013646E-01 -7.67484551071406E-01 5.66220849257596E-01 7.89574798315497E-03 -3.29817507771193E-01 -9.30335295656659E-01 2.64579948066767E-01 4.51264487727259E-01 -6.56648287611373E-01 -7.55418135543731E-01 - 0.06136471748004 -6.70316549556971E-02 9.34183769382901E-01 3.26325941001235E-01 1.20390135330172E-01 -3.94792400497020E-02 -9.26442971360581E-01 3.46266898096060E-01 6.39841878883232E-02 7.70483874682977E-01 6.27986462651508E-01 2.49437706737989E-02 - -Hf DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 5 3 2 2 1 - 2.34823818048190 6.90182790925485E-01 -9.21409676392961E-03 1.73504390646044E-01 -6.93974615417532E-01 3.88043655934578E-02 -6.27850335311026E-01 2.41242508174536E-02 -1.14423950537327E-01 - 2.26527948395492 -6.78507654918095E-01 2.42346529745398E-02 -1.71033375758163E-01 7.11068169101955E-01 -3.56976503560331E-02 6.75438146039406E-01 -4.53790370005857E-02 1.42539377477915E-01 - 0.63331306050357 -1.79584691320614E-01 -2.94505127788600E-01 4.95098631486386E-01 1.05642504774201E-01 1.73619501652676E-01 2.74755786301110E-01 -4.47296014394446E-01 -6.28737571811837E-01 - 0.21011063357636 1.62883925557544E-01 1.99737820013646E-01 -7.67484551071406E-01 7.89574798315497E-03 -3.29817507771193E-01 2.64579948066767E-01 4.51264487727259E-01 -7.55418135543731E-01 - 0.06136471748004 -6.70316549556971E-02 9.34183769382901E-01 3.26325941001235E-01 -3.94792400497020E-02 -9.26442971360581E-01 6.39841878883232E-02 7.70483874682977E-01 2.49437706737989E-02 - -############################################################################################################################# -# Tantal -############################################################################################################################# - -Ta TZV2P-MOLOPT-SCAN-GTH-q13 TZV2P-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 2 - 3.27193856145042 3.21891925835221E-01 3.47400586276365E-02 5.80862676671024E-01 -1.42068660724275E-01 6.62703978946596E-01 1.33517834365464E-01 6.27416732679019E-03 -2.60067077899785E-01 -2.50951011610433E-02 -1.77005933484035E-01 -8.06253306804051E-02 -8.77946940523812E-03 - 3.13274316200609 1.04877997554767E-01 1.73064668904413E-01 -6.24098282008147E-01 3.37154832439090E-01 -6.12088311033537E-01 -8.51626413295117E-02 2.77160692366914E-02 2.89577819825082E-01 1.67705689052883E-02 1.72964420943392E-01 9.82389052236913E-02 2.76798734510255E-02 - 1.01424654306962 -7.03152639771513E-01 -3.84861029719512E-01 2.02065368790985E-01 -1.26195488664834E-01 -2.09228088308367E-01 -4.87996866804873E-01 3.22476888789890E-01 4.52966777691605E-01 -4.48274304258702E-02 5.74472823205815E-01 -1.73105877554981E-01 -2.10776777780257E-01 - 0.43559320642888 -2.70808928098224E-01 -3.34149321961654E-01 5.45153910242717E-02 7.02013200097249E-01 -2.19076061734257E-01 -8.87903825630717E-02 -5.15235792356019E-01 7.25425280575073E-01 -2.34787606162870E-01 -1.83789547344000E-01 -8.57875107206852E-01 -3.46071961432778E-01 - 0.16756841059230 -3.41834968108338E-01 3.96352329414831E-02 -4.15453626484004E-01 -5.68663849214024E-01 -2.69604835425913E-01 7.34941448318848E-01 -2.84076560908010E-01 3.33635206727569E-01 6.92216907631502E-01 -5.49370289126822E-01 -4.65288686865898E-01 7.64649725769297E-01 - 0.05534428098593 -4.48078048931221E-01 8.41128417929767E-01 2.38108858220723E-01 1.84436186064267E-01 -1.47356217165282E-01 4.34461397507377E-01 7.40968080516805E-01 -7.60040176578293E-02 6.80286717626556E-01 5.22634548904779E-01 3.79442619968489E-02 5.00274814339357E-01 - -Ta TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 4 3 3 1 - 3.27193856145042 3.21891925835221E-01 3.47400586276365E-02 5.80862676671024E-01 -1.42068660724275E-01 6.62703978946596E-01 1.33517834365464E-01 6.27416732679019E-03 -2.60067077899785E-01 -2.50951011610433E-02 -1.77005933484035E-01 -8.06253306804051E-02 - 3.13274316200609 1.04877997554767E-01 1.73064668904413E-01 -6.24098282008147E-01 3.37154832439090E-01 -6.12088311033537E-01 -8.51626413295117E-02 2.77160692366914E-02 2.89577819825082E-01 1.67705689052883E-02 1.72964420943392E-01 9.82389052236913E-02 - 1.01424654306962 -7.03152639771513E-01 -3.84861029719512E-01 2.02065368790985E-01 -1.26195488664834E-01 -2.09228088308367E-01 -4.87996866804873E-01 3.22476888789890E-01 4.52966777691605E-01 -4.48274304258702E-02 5.74472823205815E-01 -1.73105877554981E-01 - 0.43559320642888 -2.70808928098224E-01 -3.34149321961654E-01 5.45153910242717E-02 7.02013200097249E-01 -2.19076061734257E-01 -8.87903825630717E-02 -5.15235792356019E-01 7.25425280575073E-01 -2.34787606162870E-01 -1.83789547344000E-01 -8.57875107206852E-01 - 0.16756841059230 -3.41834968108338E-01 3.96352329414831E-02 -4.15453626484004E-01 -5.68663849214024E-01 -2.69604835425913E-01 7.34941448318848E-01 -2.84076560908010E-01 3.33635206727569E-01 6.92216907631502E-01 -5.49370289126822E-01 -4.65288686865898E-01 - 0.05534428098593 -4.48078048931221E-01 8.41128417929767E-01 2.38108858220723E-01 1.84436186064267E-01 -1.47356217165282E-01 4.34461397507377E-01 7.40968080516805E-01 -7.60040176578293E-02 6.80286717626556E-01 5.22634548904779E-01 3.79442619968489E-02 - -Ta DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 2 2 1 - 3.27193856145042 3.21891925835221E-01 3.47400586276365E-02 5.80862676671024E-01 6.62703978946596E-01 1.33517834365464E-01 -2.60067077899785E-01 -2.50951011610433E-02 -8.06253306804051E-02 - 3.13274316200609 1.04877997554767E-01 1.73064668904413E-01 -6.24098282008147E-01 -6.12088311033537E-01 -8.51626413295117E-02 2.89577819825082E-01 1.67705689052883E-02 9.82389052236913E-02 - 1.01424654306962 -7.03152639771513E-01 -3.84861029719512E-01 2.02065368790985E-01 -2.09228088308367E-01 -4.87996866804873E-01 4.52966777691605E-01 -4.48274304258702E-02 -1.73105877554981E-01 - 0.43559320642888 -2.70808928098224E-01 -3.34149321961654E-01 5.45153910242717E-02 -2.19076061734257E-01 -8.87903825630717E-02 7.25425280575073E-01 -2.34787606162870E-01 -8.57875107206852E-01 - 0.16756841059230 -3.41834968108338E-01 3.96352329414831E-02 -4.15453626484004E-01 -2.69604835425913E-01 7.34941448318848E-01 3.33635206727569E-01 6.92216907631502E-01 -4.65288686865898E-01 - 0.05534428098593 -4.48078048931221E-01 8.41128417929767E-01 2.38108858220723E-01 -1.47356217165282E-01 4.34461397507377E-01 -7.60040176578293E-02 6.80286717626556E-01 3.79442619968489E-02 - -############################################################################################################################# -# Wolfram -############################################################################################################################# - -W TZV2P-MOLOPT-SCAN-GTH-q14 TZV2P-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 2 - 3.37210215569417 2.90888410377323E-01 -3.08485702499475E-01 2.60913374071787E-01 6.06867846893054E-01 6.40214357683617E-01 -3.24484612643565E-02 5.55620768661668E-02 -1.77071333763907E-01 9.81034617667725E-02 -3.84029974939848E-02 -1.23712479170789E-02 3.99325416539739E-03 - 3.16361873616758 1.75430811723143E-01 4.00196442559174E-01 -2.13340917126839E-01 -4.98401315993473E-01 -5.65890797395804E-01 5.59783506521189E-02 -4.73125854927631E-02 2.08589115157982E-01 -1.22289239086809E-01 3.29646307712835E-02 2.78682008440805E-02 -1.36734193315754E-02 - 1.06002140745583 -8.18893596065431E-01 -2.71867768251372E-01 5.15328024081053E-02 -1.38088719063437E-01 -4.20819885765558E-01 -3.58009671413511E-01 2.61479446921976E-01 4.26362856030020E-01 -2.87403976670600E-01 1.05994768425216E-01 -1.86334426690009E-01 -5.79037703612100E-02 - 0.44740813750501 -2.95420065355267E-01 -2.09779011782169E-01 7.68731159645452E-02 1.34283836271486E-02 -2.83060062189207E-01 -2.29763798079828E-02 -1.88456443718314E-01 5.86071528776990E-01 -4.94981395823381E-01 1.97609271445925E-01 -8.59681326989286E-01 8.93724863812811E-03 - 0.16908070060783 -2.48551868912389E-01 3.27175806107507E-01 -7.20540267485005E-01 5.55212109099671E-01 -1.02919265726864E-01 8.29581622505306E-01 -3.36589704613517E-01 6.07736403131913E-01 5.93094510513284E-01 -5.23330468201655E-01 -4.74630522444878E-01 1.58704295945411E-02 - 0.05624580724536 -2.54892516121969E-01 7.20913346676288E-01 5.98887703631040E-01 2.36216516596615E-01 -4.56993579653286E-02 4.22976375660175E-01 8.81756436480572E-01 1.74721682283257E-01 5.44106907119010E-01 8.20536074075066E-01 4.86623329042428E-03 9.98054357214162E-01 - -W TZVP-MOLOPT-SCAN-GTH-q14 TZVP-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 3.37210215569417 2.90888410377323E-01 -3.08485702499475E-01 2.60913374071787E-01 6.06867846893054E-01 6.40214357683617E-01 -3.24484612643565E-02 5.55620768661668E-02 -1.77071333763907E-01 9.81034617667725E-02 -3.84029974939848E-02 -1.23712479170789E-02 - 3.16361873616758 1.75430811723143E-01 4.00196442559174E-01 -2.13340917126839E-01 -4.98401315993473E-01 -5.65890797395804E-01 5.59783506521189E-02 -4.73125854927631E-02 2.08589115157982E-01 -1.22289239086809E-01 3.29646307712835E-02 2.78682008440805E-02 - 1.06002140745583 -8.18893596065431E-01 -2.71867768251372E-01 5.15328024081053E-02 -1.38088719063437E-01 -4.20819885765558E-01 -3.58009671413511E-01 2.61479446921976E-01 4.26362856030020E-01 -2.87403976670600E-01 1.05994768425216E-01 -1.86334426690009E-01 - 0.44740813750501 -2.95420065355267E-01 -2.09779011782169E-01 7.68731159645452E-02 1.34283836271486E-02 -2.83060062189207E-01 -2.29763798079828E-02 -1.88456443718314E-01 5.86071528776990E-01 -4.94981395823381E-01 1.97609271445925E-01 -8.59681326989286E-01 - 0.16908070060783 -2.48551868912389E-01 3.27175806107507E-01 -7.20540267485005E-01 5.55212109099671E-01 -1.02919265726864E-01 8.29581622505306E-01 -3.36589704613517E-01 6.07736403131913E-01 5.93094510513284E-01 -5.23330468201655E-01 -4.74630522444878E-01 - 0.05624580724536 -2.54892516121969E-01 7.20913346676288E-01 5.98887703631040E-01 2.36216516596615E-01 -4.56993579653286E-02 4.22976375660175E-01 8.81756436480572E-01 1.74721682283257E-01 5.44106907119010E-01 8.20536074075066E-01 4.86623329042428E-03 - -W DZVP-MOLOPT-SCAN-GTH-q14 DZVP-MOLOPT-MGGA-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 3.37210215569417 2.90888410377323E-01 -3.08485702499475E-01 2.60913374071787E-01 6.40214357683617E-01 -3.24484612643565E-02 -1.77071333763907E-01 9.81034617667725E-02 -1.23712479170789E-02 - 3.16361873616758 1.75430811723143E-01 4.00196442559174E-01 -2.13340917126839E-01 -5.65890797395804E-01 5.59783506521189E-02 2.08589115157982E-01 -1.22289239086809E-01 2.78682008440805E-02 - 1.06002140745583 -8.18893596065431E-01 -2.71867768251372E-01 5.15328024081053E-02 -4.20819885765558E-01 -3.58009671413511E-01 4.26362856030020E-01 -2.87403976670600E-01 -1.86334426690009E-01 - 0.44740813750501 -2.95420065355267E-01 -2.09779011782169E-01 7.68731159645452E-02 -2.83060062189207E-01 -2.29763798079828E-02 5.86071528776990E-01 -4.94981395823381E-01 -8.59681326989286E-01 - 0.16908070060783 -2.48551868912389E-01 3.27175806107507E-01 -7.20540267485005E-01 -1.02919265726864E-01 8.29581622505306E-01 6.07736403131913E-01 5.93094510513284E-01 -4.74630522444878E-01 - 0.05624580724536 -2.54892516121969E-01 7.20913346676288E-01 5.98887703631040E-01 -4.56993579653286E-02 4.22976375660175E-01 1.74721682283257E-01 5.44106907119010E-01 4.86623329042428E-03 - -############################################################################################################################# -# Rhenium -############################################################################################################################# - -Re TZV2P-MOLOPT-SCAN-GTH-q15 TZV2P-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 2 - 3.27954739812770 5.51600757824982E-01 1.31823790037158E-01 4.30170587744355E-01 2.87577858585790E-01 6.33194463090413E-01 1.85787725137218E-01 1.68229945885492E-02 -2.16159663717470E-01 -1.68663607944309E-01 -1.17013542132914E-01 -2.35088048179585E-01 -8.50111741337988E-02 - 3.07479133472296 -2.36511930067965E-01 5.43118120494014E-02 -5.23162975800641E-01 1.44230455196167E-01 -5.88732746818235E-01 -1.58466464975301E-01 1.63707066466753E-02 2.70251647486424E-01 1.66217088527083E-01 1.05498031658470E-01 2.68159089103198E-01 1.18884114115795E-01 - 1.07598640302218 -6.26928034275649E-01 -4.55416386202024E-01 3.25797247618766E-01 -1.17263982086897E-01 -2.23433950699399E-01 -4.90654896333392E-01 2.58099337391537E-01 5.46819176914202E-01 -1.55824183509097E-01 4.30687982413833E-01 -2.46102392985224E-01 -2.93226177627326E-01 - 0.44642384095132 -1.47670820859125E-01 -2.67659334978776E-01 5.70150210977610E-02 9.12516546765659E-01 -2.51512148031754E-01 3.44749714572728E-02 -4.80455635890441E-01 7.09514605887110E-01 -2.08698249174948E-01 -1.27324105710755E-01 -7.67678197079371E-01 -3.03318184798074E-01 - 0.16780554095585 -1.18656356027493E-02 2.25248708823447E-01 -5.69949568144823E-01 1.82887978139663E-01 -3.53953335015268E-01 7.93041074739764E-01 -9.68094547948016E-02 2.70465869073544E-01 7.14365035158873E-01 -5.65599516534372E-01 -4.72135691648005E-01 7.59885831254550E-01 - 0.05603775652475 -4.74143950821097E-01 8.06157633594651E-01 3.27134065447001E-01 1.28884633999189E-01 -1.18298226674711E-01 2.63678598845750E-01 8.32240368077911E-01 -6.83013343240908E-02 6.04789986693137E-01 6.73477258026610E-01 3.99988780203284E-03 4.72471881350358E-01 - -Re TZVP-MOLOPT-SCAN-GTH-q15 TZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 6 4 3 3 1 - 3.27954739812770 5.51600757824982E-01 1.31823790037158E-01 4.30170587744355E-01 2.87577858585790E-01 6.33194463090413E-01 1.85787725137218E-01 1.68229945885492E-02 -2.16159663717470E-01 -1.68663607944309E-01 -1.17013542132914E-01 -2.35088048179585E-01 - 3.07479133472296 -2.36511930067965E-01 5.43118120494014E-02 -5.23162975800641E-01 1.44230455196167E-01 -5.88732746818235E-01 -1.58466464975301E-01 1.63707066466753E-02 2.70251647486424E-01 1.66217088527083E-01 1.05498031658470E-01 2.68159089103198E-01 - 1.07598640302218 -6.26928034275649E-01 -4.55416386202024E-01 3.25797247618766E-01 -1.17263982086897E-01 -2.23433950699399E-01 -4.90654896333392E-01 2.58099337391537E-01 5.46819176914202E-01 -1.55824183509097E-01 4.30687982413833E-01 -2.46102392985224E-01 - 0.44642384095132 -1.47670820859125E-01 -2.67659334978776E-01 5.70150210977610E-02 9.12516546765659E-01 -2.51512148031754E-01 3.44749714572728E-02 -4.80455635890441E-01 7.09514605887110E-01 -2.08698249174948E-01 -1.27324105710755E-01 -7.67678197079371E-01 - 0.16780554095585 -1.18656356027493E-02 2.25248708823447E-01 -5.69949568144823E-01 1.82887978139663E-01 -3.53953335015268E-01 7.93041074739764E-01 -9.68094547948016E-02 2.70465869073544E-01 7.14365035158873E-01 -5.65599516534372E-01 -4.72135691648005E-01 - 0.05603775652475 -4.74143950821097E-01 8.06157633594651E-01 3.27134065447001E-01 1.28884633999189E-01 -1.18298226674711E-01 2.63678598845750E-01 8.32240368077911E-01 -6.83013343240908E-02 6.04789986693137E-01 6.73477258026610E-01 3.99988780203284E-03 - -Re DZVP-MOLOPT-SCAN-GTH-q15 DZVP-MOLOPT-MGGA-GTH-q15 - 1 - 2 0 3 6 3 2 2 1 - 3.27954739812770 5.51600757824982E-01 1.31823790037158E-01 4.30170587744355E-01 6.33194463090413E-01 1.85787725137218E-01 -2.16159663717470E-01 -1.68663607944309E-01 -2.35088048179585E-01 - 3.07479133472296 -2.36511930067965E-01 5.43118120494014E-02 -5.23162975800641E-01 -5.88732746818235E-01 -1.58466464975301E-01 2.70251647486424E-01 1.66217088527083E-01 2.68159089103198E-01 - 1.07598640302218 -6.26928034275649E-01 -4.55416386202024E-01 3.25797247618766E-01 -2.23433950699399E-01 -4.90654896333392E-01 5.46819176914202E-01 -1.55824183509097E-01 -2.46102392985224E-01 - 0.44642384095132 -1.47670820859125E-01 -2.67659334978776E-01 5.70150210977610E-02 -2.51512148031754E-01 3.44749714572728E-02 7.09514605887110E-01 -2.08698249174948E-01 -7.67678197079371E-01 - 0.16780554095585 -1.18656356027493E-02 2.25248708823447E-01 -5.69949568144823E-01 -3.53953335015268E-01 7.93041074739764E-01 2.70465869073544E-01 7.14365035158873E-01 -4.72135691648005E-01 - 0.05603775652475 -4.74143950821097E-01 8.06157633594651E-01 3.27134065447001E-01 -1.18298226674711E-01 2.63678598845750E-01 -6.83013343240908E-02 6.04789986693137E-01 3.99988780203284E-03 - -############################################################################################################################# -# Osmium -############################################################################################################################# - -Os TZV2P-MOLOPT-SCAN-GTH-q16 TZV2P-MOLOPT-MGGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 2 - 3.53861455243466 5.58142144450967E-01 -3.64351891671535E-01 6.56175532340420E-02 4.23741692599208E-01 5.93461346005077E-01 -6.44955822229894E-02 4.43037630349502E-02 1.41022453371934E-01 6.98242709265869E-02 -3.39261153148616E-03 -1.09864409525178E-02 -1.70916776970878E-02 - 3.26613733430135 -1.22650297777048E-01 5.62159784412104E-01 -5.69621107064718E-04 -3.77669063343893E-01 -4.89414559100802E-01 9.86884706645396E-02 -4.14813965356295E-02 -1.81079083167682E-01 -9.46379691844826E-02 6.64299463450193E-03 2.54031884473279E-02 2.89042265868879E-02 - 1.21802426580040 -7.19190395140324E-01 -4.92084576815241E-01 -3.78428006853318E-02 2.70602377238082E-02 -5.14413121068661E-01 -4.19683590354029E-01 1.55428898504634E-01 -4.48287686180180E-01 -3.05729614023781E-01 2.50023477139464E-01 -1.53703664538276E-01 2.48582397776237E-02 - 0.51751965371544 -2.63883435751558E-01 -2.23527097883665E-01 -1.03091421052192E-01 1.44341600873288E-01 -3.50930570708233E-01 1.28041625318435E-03 -1.24869099851729E-01 -5.90687697847293E-01 -5.07474190464624E-01 6.41125063049799E-02 -7.88526965536538E-01 3.41183712329781E-02 - 0.19735630246508 -2.29788198368316E-01 4.82802737206156E-01 -3.46554299886104E-01 7.63205551449078E-01 -1.38032513860403E-01 8.65728397397003E-01 -1.89029536567427E-01 -6.06999020053862E-01 6.25532395477203E-01 -4.84330506831758E-01 -5.93448184177370E-01 1.81936198439244E-02 - 0.07255067318776 -1.83745320504711E-01 1.61288556765897E-01 9.29265414621439E-01 2.71587165703906E-01 -3.80909526026964E-02 2.45925379116915E-01 9.59600891016341E-01 -1.70298023972239E-01 4.93838837383112E-01 8.35910382981190E-01 4.06649352358280E-02 9.98378393744303E-01 - -Os TZVP-MOLOPT-SCAN-GTH-q16 TZVP-MOLOPT-MGGA-GTH-q16 - 1 - 2 0 3 6 4 3 3 1 - 3.53861455243466 5.58142144450967E-01 -3.64351891671535E-01 6.56175532340420E-02 4.23741692599208E-01 5.93461346005077E-01 -6.44955822229894E-02 4.43037630349502E-02 1.41022453371934E-01 6.98242709265869E-02 -3.39261153148616E-03 -1.09864409525178E-02 - 3.26613733430135 -1.22650297777048E-01 5.62159784412104E-01 -5.69621107064718E-04 -3.77669063343893E-01 -4.89414559100802E-01 9.86884706645396E-02 -4.14813965356295E-02 -1.81079083167682E-01 -9.46379691844826E-02 6.64299463450193E-03 2.54031884473279E-02 - 1.21802426580040 -7.19190395140324E-01 -4.92084576815241E-01 -3.78428006853318E-02 2.70602377238082E-02 -5.14413121068661E-01 -4.19683590354029E-01 1.55428898504634E-01 -4.48287686180180E-01 -3.05729614023781E-01 2.50023477139464E-01 -1.53703664538276E-01 - 0.51751965371544 -2.63883435751558E-01 -2.23527097883665E-01 -1.03091421052192E-01 1.44341600873288E-01 -3.50930570708233E-01 1.28041625318435E-03 -1.24869099851729E-01 -5.90687697847293E-01 -5.07474190464624E-01 6.41125063049799E-02 -7.88526965536538E-01 - 0.19735630246508 -2.29788198368316E-01 4.82802737206156E-01 -3.46554299886104E-01 7.63205551449078E-01 -1.38032513860403E-01 8.65728397397003E-01 -1.89029536567427E-01 -6.06999020053862E-01 6.25532395477203E-01 -4.84330506831758E-01 -5.93448184177370E-01 - 0.07255067318776 -1.83745320504711E-01 1.61288556765897E-01 9.29265414621439E-01 2.71587165703906E-01 -3.80909526026964E-02 2.45925379116915E-01 9.59600891016341E-01 -1.70298023972239E-01 4.93838837383112E-01 8.35910382981190E-01 4.06649352358280E-02 - -Os DZVP-MOLOPT-SCAN-GTH-q16 DZVP-MOLOPT-MGGA-GTH-q16 - 1 - 2 0 3 6 3 2 2 1 - 3.53861455243466 5.58142144450967E-01 -3.64351891671535E-01 6.56175532340420E-02 5.93461346005077E-01 -6.44955822229894E-02 1.41022453371934E-01 6.98242709265869E-02 -1.09864409525178E-02 - 3.26613733430135 -1.22650297777048E-01 5.62159784412104E-01 -5.69621107064718E-04 -4.89414559100802E-01 9.86884706645396E-02 -1.81079083167682E-01 -9.46379691844826E-02 2.54031884473279E-02 - 1.21802426580040 -7.19190395140324E-01 -4.92084576815241E-01 -3.78428006853318E-02 -5.14413121068661E-01 -4.19683590354029E-01 -4.48287686180180E-01 -3.05729614023781E-01 -1.53703664538276E-01 - 0.51751965371544 -2.63883435751558E-01 -2.23527097883665E-01 -1.03091421052192E-01 -3.50930570708233E-01 1.28041625318435E-03 -5.90687697847293E-01 -5.07474190464624E-01 -7.88526965536538E-01 - 0.19735630246508 -2.29788198368316E-01 4.82802737206156E-01 -3.46554299886104E-01 -1.38032513860403E-01 8.65728397397003E-01 -6.06999020053862E-01 6.25532395477203E-01 -5.93448184177370E-01 - 0.07255067318776 -1.83745320504711E-01 1.61288556765897E-01 9.29265414621439E-01 -3.80909526026964E-02 2.45925379116915E-01 -1.70298023972239E-01 4.93838837383112E-01 4.06649352358280E-02 - -############################################################################################################################# -# Iridium -############################################################################################################################# - -Ir TZV2P-MOLOPT-SCAN-GTH-q17 TZV2P-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 2 - 3.59132322147993 4.93338430063178E-01 -3.92803512549041E-01 4.03096690201699E-01 -2.80808698688377E-01 6.08925401000661E-01 3.24126903360564E-01 -2.54717485651776E-01 -2.29229156187206E-01 5.51115741287480E-02 1.29112842589219E-01 7.87565673638144E-02 1.21088365987118E-01 - 3.45571381311913 -3.69858578892447E-02 6.73801041343914E-01 -2.41556742047947E-01 -4.61512913044754E-01 -5.41319826342360E-01 -2.81617936314281E-01 -3.43262516431572E-01 2.66355640770413E-01 -5.90577230638111E-02 -1.14268936300034E-01 -7.11718260751705E-02 -1.35185112417594E-01 - 1.41120222999848 -5.59513778214372E-01 -5.84876757186405E-01 -4.18931183315841E-01 -1.63438390814615E-01 -1.44711921444342E-01 -3.42052125012297E-01 -5.47673326332498E-02 4.97699758020234E-01 -8.99823126877928E-02 -5.14014052873949E-01 -9.27628352747566E-02 -1.13176662012813E-01 - 0.69318076830895 -6.22450675607123E-01 1.02494518497763E-01 6.53692924661614E-01 -3.30480575322710E-01 -8.25331444247265E-02 -3.23323331417552E-01 4.17179283534316E-02 6.36933843024480E-01 -4.82939067089238E-01 5.16612426444027E-01 -3.56179530161818E-01 -4.80294430758638E-01 - 0.16278529855192 8.77242399317203E-02 -2.49112043215109E-02 -4.19876030691183E-01 -3.66635471444952E-01 -4.32335850055225E-01 6.44576788535174E-01 -5.15067851310869E-01 1.91417489654373E-01 3.40898874181815E-02 -6.16626865047617E-01 -5.22274112395672E-01 -5.55469461359739E-01 - 0.35054664092340 -2.16917463317070E-01 1.96191339496093E-01 -7.05276283222073E-03 6.61665488486836E-01 -3.48590238310172E-01 4.22630121123999E-01 7.39766929236800E-01 4.31831265327755E-01 8.66594380435113E-01 2.42785806151535E-01 -7.61900862630436E-01 6.44224008756122E-01 - -Ir TZVP-MOLOPT-SCAN-GTH-q17 TZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 4 3 3 1 - 3.59132322147993 4.93338430063178E-01 -3.92803512549041E-01 4.03096690201699E-01 -2.80808698688377E-01 6.08925401000661E-01 3.24126903360564E-01 -2.54717485651776E-01 -2.29229156187206E-01 5.51115741287480E-02 1.29112842589219E-01 7.87565673638144E-02 - 3.45571381311913 -3.69858578892447E-02 6.73801041343914E-01 -2.41556742047947E-01 -4.61512913044754E-01 -5.41319826342360E-01 -2.81617936314281E-01 -3.43262516431572E-01 2.66355640770413E-01 -5.90577230638111E-02 -1.14268936300034E-01 -7.11718260751705E-02 - 1.41120222999848 -5.59513778214372E-01 -5.84876757186405E-01 -4.18931183315841E-01 -1.63438390814615E-01 -1.44711921444342E-01 -3.42052125012297E-01 -5.47673326332498E-02 4.97699758020234E-01 -8.99823126877928E-02 -5.14014052873949E-01 -9.27628352747566E-02 - 0.69318076830895 -6.22450675607123E-01 1.02494518497763E-01 6.53692924661614E-01 -3.30480575322710E-01 -8.25331444247265E-02 -3.23323331417552E-01 4.17179283534316E-02 6.36933843024480E-01 -4.82939067089238E-01 5.16612426444027E-01 -3.56179530161818E-01 - 0.16278529855192 8.77242399317203E-02 -2.49112043215109E-02 -4.19876030691183E-01 -3.66635471444952E-01 -4.32335850055225E-01 6.44576788535174E-01 -5.15067851310869E-01 1.91417489654373E-01 3.40898874181815E-02 -6.16626865047617E-01 -5.22274112395672E-01 - 0.35054664092340 -2.16917463317070E-01 1.96191339496093E-01 -7.05276283222073E-03 6.61665488486836E-01 -3.48590238310172E-01 4.22630121123999E-01 7.39766929236800E-01 4.31831265327755E-01 8.66594380435113E-01 2.42785806151535E-01 -7.61900862630436E-01 - -Ir DZVP-MOLOPT-SCAN-GTH-q17 DZVP-MOLOPT-MGGA-GTH-q17 - 1 - 2 0 3 6 3 2 2 1 - 3.59132322147993 4.93338430063178E-01 -3.92803512549041E-01 4.03096690201699E-01 6.08925401000661E-01 3.24126903360564E-01 -2.29229156187206E-01 5.51115741287480E-02 7.87565673638144E-02 - 3.45571381311913 -3.69858578892447E-02 6.73801041343914E-01 -2.41556742047947E-01 -5.41319826342360E-01 -2.81617936314281E-01 2.66355640770413E-01 -5.90577230638111E-02 -7.11718260751705E-02 - 1.41120222999848 -5.59513778214372E-01 -5.84876757186405E-01 -4.18931183315841E-01 -1.44711921444342E-01 -3.42052125012297E-01 4.97699758020234E-01 -8.99823126877928E-02 -9.27628352747566E-02 - 0.69318076830895 -6.22450675607123E-01 1.02494518497763E-01 6.53692924661614E-01 -8.25331444247265E-02 -3.23323331417552E-01 6.36933843024480E-01 -4.82939067089238E-01 -3.56179530161818E-01 - 0.16278529855192 8.77242399317203E-02 -2.49112043215109E-02 -4.19876030691183E-01 -4.32335850055225E-01 6.44576788535174E-01 1.91417489654373E-01 3.40898874181815E-02 -5.22274112395672E-01 - 0.35054664092340 -2.16917463317070E-01 1.96191339496093E-01 -7.05276283222073E-03 -3.48590238310172E-01 4.22630121123999E-01 4.31831265327755E-01 8.66594380435113E-01 -7.61900862630436E-01 - -############################################################################################################################# -# Platin -############################################################################################################################# - -Pt TZV2P-MOLOPT-SCAN-GTH-q18 TZV2P-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 2 - 6.00644846587041 -6.38280376724582E-01 -5.87539119799767E-02 9.20440049669623E-02 -3.94028597191331E-02 -4.66528455288492E-01 -9.61404462075609E-02 -1.52963257109894E-02 -3.36223349983489E-02 9.70524637749557E-03 3.97395563781949E-02 -4.50536593220816E-02 -5.20796478290037E-03 - 5.69269558274907 7.57926074497465E-01 9.88182633862148E-02 1.95489030938813E-02 2.49484586194974E-03 5.90851457541241E-01 1.05819979331801E-01 6.43785993273654E-02 -1.67299456038804E-02 3.23783643110033E-02 -5.73882431346495E-02 4.95386676501316E-02 9.98063693461960E-03 - 1.38469787890399 3.06703245641076E-02 -2.52874112455330E-01 7.64764110956501E-01 1.11395115632098E-01 -4.82410093439034E-01 -3.40640189693546E-01 1.35722785743478E-01 5.84030452868337E-01 -2.61647488958876E-01 2.75693504117085E-01 -1.16101275020130E-01 -1.66614161899758E-01 - 0.55357196704680 1.03409006997291E-01 -3.80272112670786E-01 4.60862828322480E-01 4.86402645371459E-02 -2.58868110913103E-01 -2.23415156311296E-01 -1.19601030001044E-01 4.66455032857099E-01 -5.26778035702167E-01 2.40687712458684E-01 -6.86023820934573E-01 -2.18603486989229E-01 - 0.22670901038525 -2.47267276080518E-02 5.81938007775154E-01 3.73191324459952E-01 -7.11470691088262E-01 -3.10179286603307E-01 7.73716999241910E-01 -4.93677457364489E-01 4.70397614466515E-01 4.72266123989312E-02 -8.78225507422476E-01 -6.63380388809415E-01 -1.27344044049888E-01 - 0.07994566629527 -7.68161681545742E-02 6.63007456466286E-01 2.33699133393369E-01 6.90996308956523E-01 -1.93138211108552E-01 4.63649739304647E-01 8.48044164835324E-01 4.67593695699857E-01 8.06642789233189E-01 2.99849682641762E-01 -2.67084928405250E-01 9.52947530016638E-01 - -Pt TZVP-MOLOPT-SCAN-GTH-q18 TZVP-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 6 4 3 3 1 - 6.00644846587041 -6.38280376724582E-01 -5.87539119799767E-02 9.20440049669623E-02 -3.94028597191331E-02 -4.66528455288492E-01 -9.61404462075609E-02 -1.52963257109894E-02 -3.36223349983489E-02 9.70524637749557E-03 3.97395563781949E-02 -4.50536593220816E-02 - 5.69269558274907 7.57926074497465E-01 9.88182633862148E-02 1.95489030938813E-02 2.49484586194974E-03 5.90851457541241E-01 1.05819979331801E-01 6.43785993273654E-02 -1.67299456038804E-02 3.23783643110033E-02 -5.73882431346495E-02 4.95386676501316E-02 - 1.38469787890399 3.06703245641076E-02 -2.52874112455330E-01 7.64764110956501E-01 1.11395115632098E-01 -4.82410093439034E-01 -3.40640189693546E-01 1.35722785743478E-01 5.84030452868337E-01 -2.61647488958876E-01 2.75693504117085E-01 -1.16101275020130E-01 - 0.55357196704680 1.03409006997291E-01 -3.80272112670786E-01 4.60862828322480E-01 4.86402645371459E-02 -2.58868110913103E-01 -2.23415156311296E-01 -1.19601030001044E-01 4.66455032857099E-01 -5.26778035702167E-01 2.40687712458684E-01 -6.86023820934573E-01 - 0.22670901038525 -2.47267276080518E-02 5.81938007775154E-01 3.73191324459952E-01 -7.11470691088262E-01 -3.10179286603307E-01 7.73716999241910E-01 -4.93677457364489E-01 4.70397614466515E-01 4.72266123989312E-02 -8.78225507422476E-01 -6.63380388809415E-01 - 0.07994566629527 -7.68161681545742E-02 6.63007456466286E-01 2.33699133393369E-01 6.90996308956523E-01 -1.93138211108552E-01 4.63649739304647E-01 8.48044164835324E-01 4.67593695699857E-01 8.06642789233189E-01 2.99849682641762E-01 -2.67084928405250E-01 - -Pt DZVP-MOLOPT-SCAN-GTH-q18 DZVP-MOLOPT-MGGA-GTH-q18 - 1 - 2 0 3 6 3 2 2 1 - 6.00644846587041 -6.38280376724582E-01 -5.87539119799767E-02 9.20440049669623E-02 -4.66528455288492E-01 -9.61404462075609E-02 -3.36223349983489E-02 9.70524637749557E-03 -4.50536593220816E-02 - 5.69269558274907 7.57926074497465E-01 9.88182633862148E-02 1.95489030938813E-02 5.90851457541241E-01 1.05819979331801E-01 -1.67299456038804E-02 3.23783643110033E-02 4.95386676501316E-02 - 1.38469787890399 3.06703245641076E-02 -2.52874112455330E-01 7.64764110956501E-01 -4.82410093439034E-01 -3.40640189693546E-01 5.84030452868337E-01 -2.61647488958876E-01 -1.16101275020130E-01 - 0.55357196704680 1.03409006997291E-01 -3.80272112670786E-01 4.60862828322480E-01 -2.58868110913103E-01 -2.23415156311296E-01 4.66455032857099E-01 -5.26778035702167E-01 -6.86023820934573E-01 - 0.22670901038525 -2.47267276080518E-02 5.81938007775154E-01 3.73191324459952E-01 -3.10179286603307E-01 7.73716999241910E-01 4.70397614466515E-01 4.72266123989312E-02 -6.63380388809415E-01 - 0.07994566629527 -7.68161681545742E-02 6.63007456466286E-01 2.33699133393369E-01 -1.93138211108552E-01 4.63649739304647E-01 4.67593695699857E-01 8.06642789233189E-01 -2.67084928405250E-01 - -############################################################################################################################# -# Gold -############################################################################################################################# - -Au TZV2P-MOLOPT-SCAN-GTH-q11 TZV2P-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 2 - 1.78043438415710 4.45960039095623E-01 -2.05744960466579E-01 -2.94350257932436E-01 7.43408392004562E-02 -1.41903673276932E-01 -9.23842507219676E-01 -2.48857452387476E-01 2.55083023076053E-01 -1.88423952641916E-01 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4.99463703182579E-01 -1.24045999871172E-01 9.25056238537308E-01 - -Au TZVP-MOLOPT-SCAN-GTH-q11 TZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 3 3 3 1 - 1.78043438415710 4.45960039095623E-01 -2.05744960466579E-01 -2.94350257932436E-01 7.43408392004562E-02 -1.41903673276932E-01 -9.23842507219676E-01 -2.48857452387476E-01 2.55083023076053E-01 -1.88423952641916E-01 -2.43281286633637E-01 - 1.60509630608981 -4.71981087929851E-01 2.35617073617050E-01 -6.23760565649155E-02 -1.86491781060981E-01 7.64417684810611E-02 -2.71219489232568E-01 5.75751925107429E-01 -4.87237779383155E-01 2.31233628012661E-01 3.29009732075093E-01 - 0.59774189921939 -3.30640254368993E-01 1.20729060407966E-01 7.29037683945957E-01 5.08568713806119E-01 5.61369263807444E-01 1.06231523544100E-01 4.17631736158514E-01 -2.84350508880262E-01 -4.48623688746848E-02 -5.37806624818513E-01 - 0.21974834484856 4.22197960570677E-01 -4.68605633646303E-01 5.89587250025488E-01 2.79246569334744E-01 -8.10549949148590E-01 2.16284068095293E-01 4.76882946195298E-01 2.71068285807072E-01 -8.12127330169965E-01 -7.26597162113257E-01 - 0.06754512510587 5.39239650292106E-01 8.17304631059130E-01 1.74235711656989E-01 7.89350031403078E-01 -4.35124479834049E-02 -1.22028995767962E-01 4.52488759758319E-01 7.37020196608821E-01 4.99463703182579E-01 -1.24045999871172E-01 - -Au DZVP-MOLOPT-SCAN-GTH-q11 DZVP-MOLOPT-MGGA-GTH-q11 - 1 - 2 0 3 5 2 2 2 1 - 1.78043438415710 4.45960039095623E-01 -2.05744960466579E-01 7.43408392004562E-02 -1.41903673276932E-01 -2.48857452387476E-01 2.55083023076053E-01 -2.43281286633637E-01 - 1.60509630608981 -4.71981087929851E-01 2.35617073617050E-01 -1.86491781060981E-01 7.64417684810611E-02 5.75751925107429E-01 -4.87237779383155E-01 3.29009732075093E-01 - 0.59774189921939 -3.30640254368993E-01 1.20729060407966E-01 5.08568713806119E-01 5.61369263807444E-01 4.17631736158514E-01 -2.84350508880262E-01 -5.37806624818513E-01 - 0.21974834484856 4.22197960570677E-01 -4.68605633646303E-01 2.79246569334744E-01 -8.10549949148590E-01 4.76882946195298E-01 2.71068285807072E-01 -7.26597162113257E-01 - 0.06754512510587 5.39239650292106E-01 8.17304631059130E-01 7.89350031403078E-01 -4.35124479834049E-02 4.52488759758319E-01 7.37020196608821E-01 -1.24045999871172E-01 - -############################################################################################################################# - -Au TZV2P-MOLOPT-SCAN-GTH-q19 TZV2P-MOLOPT-MGGA-GTH-q19 - 1 - 2 0 3 6 4 3 3 2 - 6.37081206926100 -6.24149847502694E-01 -1.52737566273144E-01 -1.50757323424003E-01 1.92302072564359E-01 -4.95896774333779E-01 -4.28784216017815E-02 -5.87692118595777E-03 6.68699074411539E-02 -3.90478526444934E-02 -5.85262019069138E-02 1.42814114854372E-02 9.73826518313682E-03 - 6.09457105341716 6.90636415844687E-01 2.08282613506937E-01 1.55986738810407E-01 3.16272834188671E-01 6.09942786588940E-01 4.01570546278455E-02 1.84540363406076E-02 -1.25922483697892E-01 6.34563122281512E-02 5.11289018508349E-02 -1.56947961094574E-02 -1.58922689155264E-02 - 1.47068314580019 -1.18450394291488E-01 -1.61907100864836E-01 9.41158380208481E-02 5.16194921388974E-01 -5.02561534046312E-01 -2.81269000951100E-01 -3.86014305386750E-02 5.95042888554539E-01 -2.39912958758988E-01 2.99699488811149E-01 -6.03905067308956E-02 3.55936392209116E-01 - 0.60339846725395 1.94101468968633E-03 -3.63105029964277E-01 2.84597633832851E-01 6.39318952694825E-01 -2.29852598977848E-01 -2.86709585520657E-01 1.28251145131210E-01 5.54755312679227E-01 -3.32712087478312E-01 2.67425980124409E-01 -5.67102175076154E-01 3.04161620534624E-01 - 0.24918063064039 3.54741612047417E-02 3.89349167186179E-01 -7.99103550556676E-01 4.05150146002490E-01 -2.54162817070886E-01 8.34326783704934E-01 -3.79340701966277E-01 4.78094012085741E-01 1.46194147079352E-01 -8.57175544225176E-01 -8.13725903682690E-01 -3.47904360893402E-01 - 0.07460704808628 -3.43752279137977E-01 7.89707314563624E-01 4.73835707906669E-01 1.53814324083622E-01 -1.09804990561491E-01 3.73005405579704E-01 9.15307115401572E-01 2.98778451399643E-01 8.97117758194168E-01 3.12848472952942E-01 -1.10217866326360E-01 8.12040732319631E-01 - -Au TZVP-MOLOPT-SCAN-GTH-q19 TZVP-MOLOPT-MGGA-GTH-q19 - 1 - 2 0 3 6 4 3 3 1 - 6.37081206926100 -6.24149847502694E-01 -1.52737566273144E-01 -1.50757323424003E-01 1.92302072564359E-01 -4.95896774333779E-01 -4.28784216017815E-02 -5.87692118595777E-03 6.68699074411539E-02 -3.90478526444934E-02 -5.85262019069138E-02 1.42814114854372E-02 - 6.09457105341716 6.90636415844687E-01 2.08282613506937E-01 1.55986738810407E-01 3.16272834188671E-01 6.09942786588940E-01 4.01570546278455E-02 1.84540363406076E-02 -1.25922483697892E-01 6.34563122281512E-02 5.11289018508349E-02 -1.56947961094574E-02 - 1.47068314580019 -1.18450394291488E-01 -1.61907100864836E-01 9.41158380208481E-02 5.16194921388974E-01 -5.02561534046312E-01 -2.81269000951100E-01 -3.86014305386750E-02 5.95042888554539E-01 -2.39912958758988E-01 2.99699488811149E-01 -6.03905067308956E-02 - 0.60339846725395 1.94101468968633E-03 -3.63105029964277E-01 2.84597633832851E-01 6.39318952694825E-01 -2.29852598977848E-01 -2.86709585520657E-01 1.28251145131210E-01 5.54755312679227E-01 -3.32712087478312E-01 2.67425980124409E-01 -5.67102175076154E-01 - 0.24918063064039 3.54741612047417E-02 3.89349167186179E-01 -7.99103550556676E-01 4.05150146002490E-01 -2.54162817070886E-01 8.34326783704934E-01 -3.79340701966277E-01 4.78094012085741E-01 1.46194147079352E-01 -8.57175544225176E-01 -8.13725903682690E-01 - 0.07460704808628 -3.43752279137977E-01 7.89707314563624E-01 4.73835707906669E-01 1.53814324083622E-01 -1.09804990561491E-01 3.73005405579704E-01 9.15307115401572E-01 2.98778451399643E-01 8.97117758194168E-01 3.12848472952942E-01 -1.10217866326360E-01 - -Au DZVP-MOLOPT-SCAN-GTH-q19 DZVP-MOLOPT-MGGA-GTH-q19 - 1 - 2 0 3 6 3 2 2 1 - 6.37081206926100 -6.24149847502694E-01 -1.52737566273144E-01 -1.50757323424003E-01 -4.95896774333779E-01 -4.28784216017815E-02 6.68699074411539E-02 -3.90478526444934E-02 1.42814114854372E-02 - 6.09457105341716 6.90636415844687E-01 2.08282613506937E-01 1.55986738810407E-01 6.09942786588940E-01 4.01570546278455E-02 -1.25922483697892E-01 6.34563122281512E-02 -1.56947961094574E-02 - 1.47068314580019 -1.18450394291488E-01 -1.61907100864836E-01 9.41158380208481E-02 -5.02561534046312E-01 -2.81269000951100E-01 5.95042888554539E-01 -2.39912958758988E-01 -6.03905067308956E-02 - 0.60339846725395 1.94101468968633E-03 -3.63105029964277E-01 2.84597633832851E-01 -2.29852598977848E-01 -2.86709585520657E-01 5.54755312679227E-01 -3.32712087478312E-01 -5.67102175076154E-01 - 0.24918063064039 3.54741612047417E-02 3.89349167186179E-01 -7.99103550556676E-01 -2.54162817070886E-01 8.34326783704934E-01 4.78094012085741E-01 1.46194147079352E-01 -8.13725903682690E-01 - 0.07460704808628 -3.43752279137977E-01 7.89707314563624E-01 4.73835707906669E-01 -1.09804990561491E-01 3.73005405579704E-01 2.98778451399643E-01 8.97117758194168E-01 -1.10217866326360E-01 - -############################################################################################################################# -# Mercury -############################################################################################################################# - -Hg TZV2P-MOLOPT-SCAN-GTH-q12 TZV2P-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 2 - 2.98891334213074 9.74053787966498E-03 1.13751716987128E-01 5.75957138700110E-01 -3.09501964003575E-02 -3.05456306001834E-03 1.15522846792652E-01 -9.32342592712017E-02 -2.79943253297942E-02 7.09304011206010E-02 1.12957108604968E-02 -1.56572996938758E-01 - 1.95118787024653 -1.35761339438830E-01 -2.35088681452187E-02 -6.66403094487782E-01 1.13129179894390E-01 2.05327464610129E-02 -4.84013424006516E-01 4.79761811827988E-01 4.09197559799228E-03 -6.67704093861945E-02 -7.82662798492609E-03 -6.07435034446880E-01 - 0.93526858664867 4.85354369834720E-01 -5.44243792173957E-01 -2.98456617100541E-01 -3.67464370084278E-01 -6.20724450107139E-02 7.72375619998528E-01 6.36035833018148E-01 -4.60808472333344E-01 5.36699020599023E-01 -7.41990472276564E-02 -3.10239955559121E-01 - 0.40984915252551 7.66956337839665E-03 5.08561305605403E-01 -3.22786792122056E-01 1.29583424896014E-01 1.21113191176482E-02 1.68597363849015E-01 5.50614596024481E-01 3.46708961409456E-01 -5.77631518317218E-01 -7.84540593868649E-01 1.56131100146949E-01 - 0.17547878163708 -7.51108603167571E-01 3.16494949443567E-02 -1.33296113623675E-01 9.06636970461456E-01 9.26193641190003E-02 3.56161120556460E-01 2.18336444283258E-01 1.69782716529379E-01 -1.35305843022637E-01 -6.04222851288294E-01 -2.46603749017648E-02 - 0.06980266609449 -4.26241903574926E-01 -6.56254739100463E-01 1.14650646185572E-01 -1.11495966305774E-01 9.93474235638295E-01 2.33573112628329E-02 7.58100235399537E-02 7.98637496338060E-01 5.92029483899070E-01 1.17117269240370E-01 6.96615884837129E-01 - -Hg TZVP-MOLOPT-SCAN-GTH-q12 TZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 3 3 3 1 - 2.98891334213074 9.74053787966498E-03 1.13751716987128E-01 5.75957138700110E-01 -3.09501964003575E-02 -3.05456306001834E-03 1.15522846792652E-01 -9.32342592712017E-02 -2.79943253297942E-02 7.09304011206010E-02 1.12957108604968E-02 - 1.95118787024653 -1.35761339438830E-01 -2.35088681452187E-02 -6.66403094487782E-01 1.13129179894390E-01 2.05327464610129E-02 -4.84013424006516E-01 4.79761811827988E-01 4.09197559799228E-03 -6.67704093861945E-02 -7.82662798492609E-03 - 0.93526858664867 4.85354369834720E-01 -5.44243792173957E-01 -2.98456617100541E-01 -3.67464370084278E-01 -6.20724450107139E-02 7.72375619998528E-01 6.36035833018148E-01 -4.60808472333344E-01 5.36699020599023E-01 -7.41990472276564E-02 - 0.40984915252551 7.66956337839665E-03 5.08561305605403E-01 -3.22786792122056E-01 1.29583424896014E-01 1.21113191176482E-02 1.68597363849015E-01 5.50614596024481E-01 3.46708961409456E-01 -5.77631518317218E-01 -7.84540593868649E-01 - 0.17547878163708 -7.51108603167571E-01 3.16494949443567E-02 -1.33296113623675E-01 9.06636970461456E-01 9.26193641190003E-02 3.56161120556460E-01 2.18336444283258E-01 1.69782716529379E-01 -1.35305843022637E-01 -6.04222851288294E-01 - 0.06980266609449 -4.26241903574926E-01 -6.56254739100463E-01 1.14650646185572E-01 -1.11495966305774E-01 9.93474235638295E-01 2.33573112628329E-02 7.58100235399537E-02 7.98637496338060E-01 5.92029483899070E-01 1.17117269240370E-01 - -Hg DZVP-MOLOPT-SCAN-GTH-q12 DZVP-MOLOPT-MGGA-GTH-q12 - 1 - 2 0 3 6 2 2 2 1 - 2.98891334213074 9.74053787966498E-03 1.13751716987128E-01 -3.09501964003575E-02 -3.05456306001834E-03 -9.32342592712017E-02 -2.79943253297942E-02 1.12957108604968E-02 - 1.95118787024653 -1.35761339438830E-01 -2.35088681452187E-02 1.13129179894390E-01 2.05327464610129E-02 4.79761811827988E-01 4.09197559799228E-03 -7.82662798492609E-03 - 0.93526858664867 4.85354369834720E-01 -5.44243792173957E-01 -3.67464370084278E-01 -6.20724450107139E-02 6.36035833018148E-01 -4.60808472333344E-01 -7.41990472276564E-02 - 0.40984915252551 7.66956337839665E-03 5.08561305605403E-01 1.29583424896014E-01 1.21113191176482E-02 5.50614596024481E-01 3.46708961409456E-01 -7.84540593868649E-01 - 0.17547878163708 -7.51108603167571E-01 3.16494949443567E-02 9.06636970461456E-01 9.26193641190003E-02 2.18336444283258E-01 1.69782716529379E-01 -6.04222851288294E-01 - 0.06980266609449 -4.26241903574926E-01 -6.56254739100463E-01 -1.11495966305774E-01 9.93474235638295E-01 7.58100235399537E-02 7.98637496338060E-01 1.17117269240370E-01 - -############################################################################################################################# -# Thallium -############################################################################################################################# - -Tl TZV2P-MOLOPT-SCAN-GTH-q13 TZV2P-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 2.44416180897067 -1.79524618506905E-01 1.89775560802647E-02 -1.09206985043892E-01 -1.38887563248171E-01 -7.60344650989223E-02 -3.31057057062177E-01 -4.92464832725535E-01 -1.23982422920357E-01 1.76553995828536E-02 -2.12850438378093E-02 2.95773424918961E-02 - 2.21570845290883 1.88891184892863E-01 -1.34368380885506E-01 3.27133992595197E-01 1.88158901993669E-01 1.60201154620634E-01 3.38151040616068E-01 7.25455827957552E-01 1.59613336280426E-01 3.78704892763114E-02 9.53694823378464E-03 -2.04666645818842E-02 - 0.85613775859525 1.74950721368152E-01 6.27609739174364E-01 -5.33347019622051E-01 -1.67890427886705E-01 -3.77756309621038E-01 -4.69733861525034E-02 4.14660353580204E-01 -9.70657627757462E-02 3.99964162803563E-01 1.21625672598023E-01 -1.66052696634051E-01 - 0.34799157491872 6.96779584858950E-04 -5.49881379058335E-01 4.50296191225857E-02 9.02580957466203E-02 5.60921431683137E-01 5.73612806930210E-01 1.21061571968607E-01 3.98485228397537E-01 -7.68586038470641E-01 8.72940758881774E-01 -1.88310777720699E-01 - 0.13761605027141 -7.18198935818352E-01 -2.80699922757461E-01 -5.13748909360709E-01 6.42967456147824E-01 4.04684805681931E-01 -5.94416761045931E-01 -7.79537769265344E-02 4.69364135203663E-01 -6.65549388853425E-02 4.37346956914625E-01 3.24460547573085E-02 - 0.05059875498508 -6.21025828609471E-01 4.54454649228911E-01 5.75006550831363E-01 7.03964205827634E-01 -5.89450486678523E-01 3.02465967682777E-01 -1.96255766374267E-01 7.55405196380374E-01 4.93080848298088E-01 1.77102399906712E-01 9.66757003035137E-01 - -Tl TZVP-MOLOPT-SCAN-GTH-q13 TZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 2.44416180897067 -1.79524618506905E-01 1.89775560802647E-02 -1.09206985043892E-01 -1.38887563248171E-01 -7.60344650989223E-02 -3.31057057062177E-01 -4.92464832725535E-01 -1.23982422920357E-01 1.76553995828536E-02 -2.12850438378093E-02 - 2.21570845290883 1.88891184892863E-01 -1.34368380885506E-01 3.27133992595197E-01 1.88158901993669E-01 1.60201154620634E-01 3.38151040616068E-01 7.25455827957552E-01 1.59613336280426E-01 3.78704892763114E-02 9.53694823378464E-03 - 0.85613775859525 1.74950721368152E-01 6.27609739174364E-01 -5.33347019622051E-01 -1.67890427886705E-01 -3.77756309621038E-01 -4.69733861525034E-02 4.14660353580204E-01 -9.70657627757462E-02 3.99964162803563E-01 1.21625672598023E-01 - 0.34799157491872 6.96779584858950E-04 -5.49881379058335E-01 4.50296191225857E-02 9.02580957466203E-02 5.60921431683137E-01 5.73612806930210E-01 1.21061571968607E-01 3.98485228397537E-01 -7.68586038470641E-01 8.72940758881774E-01 - 0.13761605027141 -7.18198935818352E-01 -2.80699922757461E-01 -5.13748909360709E-01 6.42967456147824E-01 4.04684805681931E-01 -5.94416761045931E-01 -7.79537769265344E-02 4.69364135203663E-01 -6.65549388853425E-02 4.37346956914625E-01 - 0.05059875498508 -6.21025828609471E-01 4.54454649228911E-01 5.75006550831363E-01 7.03964205827634E-01 -5.89450486678523E-01 3.02465967682777E-01 -1.96255766374267E-01 7.55405196380374E-01 4.93080848298088E-01 1.77102399906712E-01 - -Tl DZVP-MOLOPT-SCAN-GTH-q13 DZVP-MOLOPT-MGGA-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.44416180897067 -1.79524618506905E-01 1.89775560802647E-02 -1.38887563248171E-01 -7.60344650989223E-02 -4.92464832725535E-01 -1.23982422920357E-01 -2.12850438378093E-02 - 2.21570845290883 1.88891184892863E-01 -1.34368380885506E-01 1.88158901993669E-01 1.60201154620634E-01 7.25455827957552E-01 1.59613336280426E-01 9.53694823378464E-03 - 0.85613775859525 1.74950721368152E-01 6.27609739174364E-01 -1.67890427886705E-01 -3.77756309621038E-01 4.14660353580204E-01 -9.70657627757462E-02 1.21625672598023E-01 - 0.34799157491872 6.96779584858950E-04 -5.49881379058335E-01 9.02580957466203E-02 5.60921431683137E-01 1.21061571968607E-01 3.98485228397537E-01 8.72940758881774E-01 - 0.13761605027141 -7.18198935818352E-01 -2.80699922757461E-01 6.42967456147824E-01 4.04684805681931E-01 -7.79537769265344E-02 4.69364135203663E-01 4.37346956914625E-01 - 0.05059875498508 -6.21025828609471E-01 4.54454649228911E-01 7.03964205827634E-01 -5.89450486678523E-01 -1.96255766374267E-01 7.55405196380374E-01 1.77102399906712E-01 - -############################################################################################################################# -# Lead -############################################################################################################################# - -Pb TZV2P-MOLOPT-SCAN-GTH-q4 TZV2P-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.15198476427542 -1.62242072605823E-01 -3.05294168156928E-01 9.37956076749945E-01 1.44584357233173E-01 1.42833016187243E-01 -9.39597121397041E-01 1.55923152332523E-01 -5.37369168840225E-01 -4.60565359958385E-01 - 0.98618734301805 2.93062631638581E-01 5.68283005535742E-01 2.14667703814119E-01 -2.81454375464905E-01 4.14609859540320E-03 -3.08965254916712E-01 -2.43949025577828E-01 7.91699082848070E-01 6.29913175356456E-01 - 0.21343978637020 -2.88281510451659E-01 -6.23760327653510E-01 -2.72048141379168E-01 6.65073338579169E-01 -7.19997828214907E-01 -6.22623131784593E-02 3.75563353638457E-01 8.84169872622934E-02 5.58674688217007E-01 - 0.07377496052684 -8.97042682677556E-01 4.41330885112540E-01 -1.20823755597181E-02 6.76429044679698E-01 6.79105784630870E-01 1.33495786728690E-01 8.80414113295643E-01 2.76820112999310E-01 2.81018742194147E-01 - -Pb TZVP-MOLOPT-SCAN-GTH-q4 TZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.15198476427542 -1.62242072605823E-01 -3.05294168156928E-01 9.37956076749945E-01 1.44584357233173E-01 1.42833016187243E-01 -9.39597121397041E-01 1.55923152332523E-01 - 0.98618734301805 2.93062631638581E-01 5.68283005535742E-01 2.14667703814119E-01 -2.81454375464905E-01 4.14609859540320E-03 -3.08965254916712E-01 -2.43949025577828E-01 - 0.21343978637020 -2.88281510451659E-01 -6.23760327653510E-01 -2.72048141379168E-01 6.65073338579169E-01 -7.19997828214907E-01 -6.22623131784593E-02 3.75563353638457E-01 - 0.07377496052684 -8.97042682677556E-01 4.41330885112540E-01 -1.20823755597181E-02 6.76429044679698E-01 6.79105784630870E-01 1.33495786728690E-01 8.80414113295643E-01 - -Pb DZVP-MOLOPT-SCAN-GTH-q4 DZVP-MOLOPT-MGGA-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.15198476427542 -1.62242072605823E-01 -3.05294168156928E-01 1.44584357233173E-01 1.42833016187243E-01 1.55923152332523E-01 - 0.98618734301805 2.93062631638581E-01 5.68283005535742E-01 -2.81454375464905E-01 4.14609859540320E-03 -2.43949025577828E-01 - 0.21343978637020 -2.88281510451659E-01 -6.23760327653510E-01 6.65073338579169E-01 -7.19997828214907E-01 3.75563353638457E-01 - 0.07377496052684 -8.97042682677556E-01 4.41330885112540E-01 6.76429044679698E-01 6.79105784630870E-01 8.80414113295643E-01 - -############################################################################################################################# -# Bismut -############################################################################################################################# - -Bi TZV2P-MOLOPT-SCAN-GTH-q5 TZV2P-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 1.43232621308929 -3.19165499999448E-01 1.11986804812725E-01 -3.47284400938617E-01 -9.96893767590601E-02 9.56396150423561E-02 -4.04788950884169E-01 -3.28980893566987E-02 2.62948412749544E-02 -2.26977065919448E-01 - 1.12468860554428 5.81571150305816E-01 -2.88136809451183E-01 4.46924025135444E-01 2.57276610205298E-01 -2.33537381691143E-01 6.28556738360840E-01 1.16665186135438E-01 -9.41371294513023E-03 3.11412115753299E-01 - 0.24131754499963 -6.34615684394606E-01 2.50384936283737E-01 5.67536262273202E-01 -7.41880069870135E-01 5.40106397565108E-01 2.01102727510335E-01 -9.12140965121021E-01 -3.64621235600528E-01 9.07258159945300E-01 - 0.09649691865008 3.89637722355681E-01 9.13388147027905E-01 8.39924230783137E-02 5.29937050007742E-01 7.81290728382116E-01 2.37271865620597E-01 -3.86940362884160E-01 7.74638389178397E-01 -2.43891841502856E-02 - 0.02678485642824 7.31693869040627E-02 8.64037680789979E-02 -5.92030678674540E-01 3.04387021670170E-01 1.84887080242994E-01 -5.86789644315662E-01 -5.98578765061872E-02 5.15952210859838E-01 1.66708441951221E-01 - -Bi TZVP-MOLOPT-SCAN-GTH-q5 TZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 1.43232621308929 -3.19165499999448E-01 1.11986804812725E-01 -3.47284400938617E-01 -9.96893767590601E-02 9.56396150423561E-02 -4.04788950884169E-01 -3.28980893566987E-02 - 1.12468860554428 5.81571150305816E-01 -2.88136809451183E-01 4.46924025135444E-01 2.57276610205298E-01 -2.33537381691143E-01 6.28556738360840E-01 1.16665186135438E-01 - 0.24131754499963 -6.34615684394606E-01 2.50384936283737E-01 5.67536262273202E-01 -7.41880069870135E-01 5.40106397565108E-01 2.01102727510335E-01 -9.12140965121021E-01 - 0.09649691865008 3.89637722355681E-01 9.13388147027905E-01 8.39924230783137E-02 5.29937050007742E-01 7.81290728382116E-01 2.37271865620597E-01 -3.86940362884160E-01 - 0.02678485642824 7.31693869040627E-02 8.64037680789979E-02 -5.92030678674540E-01 3.04387021670170E-01 1.84887080242994E-01 -5.86789644315662E-01 -5.98578765061872E-02 - -Bi DZVP-MOLOPT-SCAN-GTH-q5 DZVP-MOLOPT-MGGA-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 1.43232621308929 -3.19165499999448E-01 1.11986804812725E-01 -9.96893767590601E-02 9.56396150423561E-02 -3.28980893566987E-02 - 1.12468860554428 5.81571150305816E-01 -2.88136809451183E-01 2.57276610205298E-01 -2.33537381691143E-01 1.16665186135438E-01 - 0.24131754499963 -6.34615684394606E-01 2.50384936283737E-01 -7.41880069870135E-01 5.40106397565108E-01 -9.12140965121021E-01 - 0.09649691865008 3.89637722355681E-01 9.13388147027905E-01 5.29937050007742E-01 7.81290728382116E-01 -3.86940362884160E-01 - 0.02678485642824 7.31693869040627E-02 8.64037680789979E-02 3.04387021670170E-01 1.84887080242994E-01 -5.98578765061872E-02 - -############################################################################################################################# -# Polonium -############################################################################################################################# - -Po TZV2P-MOLOPT-SCAN-GTH-q6 TZV2P-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 1.44469195240930 -3.49320019896467E-02 -5.65889722626849E-01 1.92692424662306E-01 -6.47516961521339E-02 -4.02076284050102E-01 3.76137754119524E-01 -1.53993440240423E-01 2.42438800155655E-01 -3.43984483239198E-01 - 1.30388019100017 1.42398793188747E-01 7.35939772474380E-01 -2.30881359626021E-01 1.48779555740022E-01 5.44973317337721E-01 -4.82449040221397E-01 2.32524078602280E-01 -2.43740725614747E-01 3.85928067885237E-01 - 0.30628660132883 -5.42805862549953E-03 -3.24708899629159E-01 -5.73197086022891E-01 -3.03768201396115E-01 -5.09703882521127E-01 -1.55825114354732E-01 -5.25367262401694E-01 -1.97104554080053E-01 7.93516501326420E-01 - 0.14635175298766 -7.89394046736509E-01 2.47056545869527E-02 -4.88244322004932E-01 -7.22374267165301E-01 -7.35787582294321E-02 -5.34238453174646E-01 -8.03864316789786E-01 8.26428062324410E-03 3.16829426716092E-01 - 0.06231929928166 -5.96095557852850E-01 1.79207238270990E-01 5.85342643124361E-01 -5.99643360337782E-01 5.25477748030004E-01 5.62202029880069E-01 -3.15800913861643E-03 9.18093341269049E-01 5.18158103136362E-02 - -Po TZVP-MOLOPT-SCAN-GTH-q6 TZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 1.44469195240930 -3.49320019896467E-02 -5.65889722626849E-01 1.92692424662306E-01 -6.47516961521339E-02 -4.02076284050102E-01 3.76137754119524E-01 -1.53993440240423E-01 - 1.30388019100017 1.42398793188747E-01 7.35939772474380E-01 -2.30881359626021E-01 1.48779555740022E-01 5.44973317337721E-01 -4.82449040221397E-01 2.32524078602280E-01 - 0.30628660132883 -5.42805862549953E-03 -3.24708899629159E-01 -5.73197086022891E-01 -3.03768201396115E-01 -5.09703882521127E-01 -1.55825114354732E-01 -5.25367262401694E-01 - 0.14635175298766 -7.89394046736509E-01 2.47056545869527E-02 -4.88244322004932E-01 -7.22374267165301E-01 -7.35787582294321E-02 -5.34238453174646E-01 -8.03864316789786E-01 - 0.06231929928166 -5.96095557852850E-01 1.79207238270990E-01 5.85342643124361E-01 -5.99643360337782E-01 5.25477748030004E-01 5.62202029880069E-01 -3.15800913861643E-03 - -Po DZVP-MOLOPT-SCAN-GTH-q6 DZVP-MOLOPT-MGGA-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 1.44469195240930 -3.49320019896467E-02 -5.65889722626849E-01 -6.47516961521339E-02 -4.02076284050102E-01 -1.53993440240423E-01 - 1.30388019100017 1.42398793188747E-01 7.35939772474380E-01 1.48779555740022E-01 5.44973317337721E-01 2.32524078602280E-01 - 0.30628660132883 -5.42805862549953E-03 -3.24708899629159E-01 -3.03768201396115E-01 -5.09703882521127E-01 -5.25367262401694E-01 - 0.14635175298766 -7.89394046736509E-01 2.47056545869527E-02 -7.22374267165301E-01 -7.35787582294321E-02 -8.03864316789786E-01 - 0.06231929928166 -5.96095557852850E-01 1.79207238270990E-01 -5.99643360337782E-01 5.25477748030004E-01 -3.15800913861643E-03 - -############################################################################################################################# -# Astat -############################################################################################################################# - -At TZV2P-MOLOPT-SCAN-GTH-q7 TZV2P-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 1.61475292337904 -3.33453615782071E-01 -3.28473077500832E-01 6.97788501512484E-01 -1.13953676291878E-01 -2.78040691087874E-01 -7.74688235574997E-01 -1.92310496496350E-01 -4.46554241586789E-01 4.52318099610180E-02 - 1.35333389901230 5.15307962554411E-01 5.41845534062790E-01 1.48908380428286E-01 2.42990210676746E-01 4.65038846600592E-01 -2.35031344219203E-01 3.14681115851788E-01 6.10087583453683E-01 -1.17008881889447E-01 - 0.46951859656378 9.41458070602035E-02 -4.59170559597835E-01 -6.41600079832579E-01 -1.98574654586632E-01 -2.16973315473983E-01 5.78375660610087E-01 -1.55863848870005E-01 -5.09604768826909E-01 6.25301300905205E-01 - 0.20479656659964 -6.41502605552740E-01 1.08075007326135E-01 -1.93985934721165E-01 -5.27626573080574E-01 -5.40821518507174E-01 -8.87253526009597E-02 -9.14501404356719E-01 3.80920780833788E-01 7.57989058964332E-01 - 0.07883403829542 4.50419098098553E-01 -6.13181086273386E-01 2.04049739241124E-01 -7.81120107992289E-01 6.05695394355604E-01 -4.71997024979171E-02 5.81902939382321E-02 -1.53573396636085E-01 -1.36798664113568E-01 - -At TZVP-MOLOPT-SCAN-GTH-q7 TZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 1.61475292337904 -3.33453615782071E-01 -3.28473077500832E-01 6.97788501512484E-01 -1.13953676291878E-01 -2.78040691087874E-01 -7.74688235574997E-01 -1.92310496496350E-01 - 1.35333389901230 5.15307962554411E-01 5.41845534062790E-01 1.48908380428286E-01 2.42990210676746E-01 4.65038846600592E-01 -2.35031344219203E-01 3.14681115851788E-01 - 0.46951859656378 9.41458070602035E-02 -4.59170559597835E-01 -6.41600079832579E-01 -1.98574654586632E-01 -2.16973315473983E-01 5.78375660610087E-01 -1.55863848870005E-01 - 0.20479656659964 -6.41502605552740E-01 1.08075007326135E-01 -1.93985934721165E-01 -5.27626573080574E-01 -5.40821518507174E-01 -8.87253526009597E-02 -9.14501404356719E-01 - 0.07883403829542 4.50419098098553E-01 -6.13181086273386E-01 2.04049739241124E-01 -7.81120107992289E-01 6.05695394355604E-01 -4.71997024979171E-02 5.81902939382321E-02 - -At DZVP-MOLOPT-SCAN-GTH-q7 DZVP-MOLOPT-MGGA-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 1.61475292337904 -3.33453615782071E-01 -3.28473077500832E-01 -1.13953676291878E-01 -2.78040691087874E-01 -1.92310496496350E-01 - 1.35333389901230 5.15307962554411E-01 5.41845534062790E-01 2.42990210676746E-01 4.65038846600592E-01 3.14681115851788E-01 - 0.46951859656378 9.41458070602035E-02 -4.59170559597835E-01 -1.98574654586632E-01 -2.16973315473983E-01 -1.55863848870005E-01 - 0.20479656659964 -6.41502605552740E-01 1.08075007326135E-01 -5.27626573080574E-01 -5.40821518507174E-01 -9.14501404356719E-01 - 0.07883403829542 4.50419098098553E-01 -6.13181086273386E-01 -7.81120107992289E-01 6.05695394355604E-01 5.81902939382321E-02 - -############################################################################################################################# -# Radon -############################################################################################################################# - -Rn TZV2P-MOLOPT-SCAN-GTH-q8 TZV2P-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 3 4 3 3 2 1 - 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 1.60504967508642E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.37132145230472E-01 -5.60428538144614E-02 -8.03369299096880E-02 -2.83561403901141E-02 - 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 -1.55085638654659E-01 5.59121049341645E-01 1.67252884286955E-01 -7.78593110651424E-01 1.57425921360600E-01 -1.13326537102999E-01 2.02925523429333E-02 - 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -6.17332580685646E-01 -5.57702024477237E-01 -4.58715586933743E-01 -3.16859179531415E-01 -4.23476787614473E-01 8.88409491788345E-01 9.68725422907316E-01 - 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 7.54378608466681E-01 4.43589099853231E-01 -8.68568474705745E-01 6.98719325117752E-02 -8.90361549131489E-01 -4.37529025987194E-01 2.45672946485009E-01 - -Rn TZVP-MOLOPT-SCAN-GTH-q8 TZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 3 3 1 - 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 1.60504967508642E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.37132145230472E-01 -5.60428538144614E-02 - 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 -1.55085638654659E-01 5.59121049341645E-01 1.67252884286955E-01 -7.78593110651424E-01 1.57425921360600E-01 - 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -6.17332580685646E-01 -5.57702024477237E-01 -4.58715586933743E-01 -3.16859179531415E-01 -4.23476787614473E-01 - 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 7.54378608466681E-01 4.43589099853231E-01 -8.68568474705745E-01 6.98719325117752E-02 -8.90361549131489E-01 - -Rn DZVP-MOLOPT-SCAN-GTH-q8 DZVP-MOLOPT-MGGA-GTH-q8 - 1 - 2 0 2 4 2 2 1 - 1.85687190777427 -4.60216404411063E-01 -4.66817005088422E-01 -4.23769765991498E-01 -8.48250419926953E-02 -5.60428538144614E-02 - 1.63653001685247 8.18206686031667E-01 -5.06424819987775E-01 5.59121049341645E-01 1.67252884286955E-01 1.57425921360600E-01 - 0.30650314194320 -3.44232771930311E-01 -5.58718135767032E-01 -5.57702024477237E-01 -4.58715586933743E-01 -4.23476787614473E-01 - 0.10319282589091 -1.55717299361310E-02 -4.62006309724919E-01 4.43589099853231E-01 -8.68568474705745E-01 -8.90361549131489E-01 - - -############################################################################################################################# -# MOLOPT basis sets optimized with PBE0 pseudopotentials -############################################################################################################################# -# -# DZVP -# TZVP -# TZV2P -# - -####################################################################################### -# H -####################################################################################### - -H TZV2P-MOLOPT-PBE0-GTH-q1 TZV2P-MOLOPT-HYB-GTH-q1 - 1 - 2 0 2 5 3 2 1 - 9.40376558777484 5.57995409025206E-02 -4.70579310756749E-02 -9.03982952048893E-02 -9.22922683878503E-02 5.62771387719766E-01 7.80341103329014E-02 - 2.19236236036235 2.26741263852150E-01 -2.37595450605385E-01 -3.31859181820579E-01 3.56629407794935E-01 -1.55610962004131E-01 3.11602862374432E-01 - 0.70785664525623 4.70071809062586E-01 -3.84865803668886E-01 -6.33091997698946E-01 4.70685683046521E-01 -1.55533260185636E-01 6.35783567219683E-05 - 0.37495748172786 5.50419957177599E-01 8.25544608526065E-01 -1.19262368808400E-01 4.93402007633953E-01 7.41061881197701E-01 9.44971331284660E-01 - 0.15142571456720 6.49265104227107E-01 -3.34198093163844E-01 6.83131496493313E-01 6.31907468961614E-01 -2.92763192495008E-01 6.19960707827798E-02 - -H TZVP-MOLOPT-PBE0-GTH-q1 TZVP-MOLOPT-HYB-GTH-q1 - 1 - 2 0 1 5 3 1 - 9.40376558777484 5.57995409025206E-02 -4.70579310756749E-02 -9.03982952048893E-02 -9.22922683878503E-02 - 2.19236236036235 2.26741263852150E-01 -2.37595450605385E-01 -3.31859181820579E-01 3.56629407794935E-01 - 0.70785664525623 4.70071809062586E-01 -3.84865803668886E-01 -6.33091997698946E-01 4.70685683046521E-01 - 0.37495748172786 5.50419957177599E-01 8.25544608526065E-01 -1.19262368808400E-01 4.93402007633953E-01 - 0.15142571456720 6.49265104227107E-01 -3.34198093163844E-01 6.83131496493313E-01 6.31907468961614E-01 - -H DZVP-MOLOPT-PBE0-GTH-q1 DZVP-MOLOPT-HYB-GTH-q1 - 1 - 2 0 1 5 2 1 - 9.40376558777484 5.57995409025206E-02 -4.70579310756749E-02 -9.22922683878503E-02 - 2.19236236036235 2.26741263852150E-01 -2.37595450605385E-01 3.56629407794935E-01 - 0.70785664525623 4.70071809062586E-01 -3.84865803668886E-01 4.70685683046521E-01 - 0.37495748172786 5.50419957177599E-01 8.25544608526065E-01 4.93402007633953E-01 - 0.15142571456720 6.49265104227107E-01 -3.34198093163844E-01 6.31907468961614E-01 - -####################################################################################### -# He -####################################################################################### - -He TZV2P-MOLOPT-PBE0-GTH-q2 TZV2P-MOLOPT-HYB-GTH-q2 - 1 - 2 0 2 5 3 2 1 - 38.54705041099837 1.07244328638899E-02 1.80351136667618E-02 3.17372978174189E-03 -2.02688506663958E-02 5.83979380871240E-01 -2.11372178832871E-01 - 7.18554028635270 2.46963450361592E-01 -6.83741812243378E-01 1.62908000367879E-01 5.93813876830668E-03 5.69484998511552E-01 2.00442749481335E-02 - 1.66669840797926 5.28104997577099E-01 6.77667594575641E-01 2.72223717772185E-01 1.87623083947145E-01 5.69719074667194E-01 4.64363398582191E-01 - 0.15357629404049 2.59609266028180E-01 5.51273253707457E-02 -9.44989097566338E-01 6.69598179673672E-02 -1.65630955959467E-03 8.29825745036517E-01 - 0.48158178082140 7.69806586911055E-01 -2.64385094369371E-01 7.96289132065742E-02 9.79728469193670E-01 -1.00361106941586E-01 2.25113073785230E-01 - -He TZVP-MOLOPT-PBE0-GTH-q2 TZVP-MOLOPT-HYB-GTH-q2 - 1 - 2 0 1 5 3 1 - 38.54705041099837 1.07244328638899E-02 1.80351136667618E-02 3.17372978174189E-03 -2.02688506663958E-02 - 7.18554028635270 2.46963450361592E-01 -6.83741812243378E-01 1.62908000367879E-01 5.93813876830668E-03 - 1.66669840797926 5.28104997577099E-01 6.77667594575641E-01 2.72223717772185E-01 1.87623083947145E-01 - 0.15357629404049 2.59609266028180E-01 5.51273253707457E-02 -9.44989097566338E-01 6.69598179673672E-02 - 0.48158178082140 7.69806586911055E-01 -2.64385094369371E-01 7.96289132065742E-02 9.79728469193670E-01 - -He DZVP-MOLOPT-PBE0-GTH-q2 DZVP-MOLOPT-HYB-GTH-q2 - 1 - 2 0 1 5 2 1 - 38.54705041099837 1.07244328638899E-02 1.80351136667618E-02 -2.02688506663958E-02 - 7.18554028635270 2.46963450361592E-01 -6.83741812243378E-01 5.93813876830668E-03 - 1.66669840797926 5.28104997577099E-01 6.77667594575641E-01 1.87623083947145E-01 - 0.15357629404049 2.59609266028180E-01 5.51273253707457E-02 6.69598179673672E-02 - 0.48158178082140 7.69806586911055E-01 -2.64385094369371E-01 9.79728469193670E-01 - -####################################################################################### -# Li -####################################################################################### - -Li TZV2P-MOLOPT-PBE0-GTH-q3 TZV2P-MOLOPT-HYB-GTH-q3 - 1 - 2 0 2 5 4 2 1 - 7.05027339548382 4.70212080343201E-01 6.53603881588792E-02 -1.07446938144366E-01 -7.31652936334812E-01 -8.20405506143954E-03 1.71860172686032E-01 -7.27670172165824E-03 - 1.96462205080353 6.90697135431791E-01 1.58056143437986E-01 -1.01412260045235E-01 1.75299741735582E-02 -4.87231480498767E-02 -5.60674489588689E-02 1.72910769115635E-02 - 0.63056258093130 4.29493999857787E-01 3.92445663200615E-01 2.72325294990826E-01 5.90085055296356E-01 -2.77963950924245E-01 3.33339922563714E-01 1.94679025088828E-01 - 0.16314292709457 2.04658917950402E-01 -4.75130741960851E-01 -7.56167033755959E-01 3.39249078877749E-01 -7.50264733067419E-01 4.99114795062391E-01 9.18695015972092E-01 - 0.04636444691345 2.74750246578904E-01 -7.68754482692616E-01 5.76386207125736E-01 3.29601388743696E-02 -5.97827417091686E-01 -7.79159444264533E-01 3.43143720749474E-01 - -Li TZVP-MOLOPT-PBE0-GTH-q3 TZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 1 5 4 1 - 7.05027339548382 4.70212080343201E-01 6.53603881588792E-02 -1.07446938144366E-01 -7.31652936334812E-01 -8.20405506143954E-03 - 1.96462205080353 6.90697135431791E-01 1.58056143437986E-01 -1.01412260045235E-01 1.75299741735582E-02 -4.87231480498767E-02 - 0.63056258093130 4.29493999857787E-01 3.92445663200615E-01 2.72325294990826E-01 5.90085055296356E-01 -2.77963950924245E-01 - 0.16314292709457 2.04658917950402E-01 -4.75130741960851E-01 -7.56167033755959E-01 3.39249078877749E-01 -7.50264733067419E-01 - 0.04636444691345 2.74750246578904E-01 -7.68754482692616E-01 5.76386207125736E-01 3.29601388743696E-02 -5.97827417091686E-01 - -Li DZVP-MOLOPT-PBE0-GTH-q3 DZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 1 5 3 1 - 7.05027339548382 4.70212080343201E-01 6.53603881588792E-02 -1.07446938144366E-01 -8.20405506143954E-03 - 1.96462205080353 6.90697135431791E-01 1.58056143437986E-01 -1.01412260045235E-01 -4.87231480498767E-02 - 0.63056258093130 4.29493999857787E-01 3.92445663200615E-01 2.72325294990826E-01 -2.77963950924245E-01 - 0.16314292709457 2.04658917950402E-01 -4.75130741960851E-01 -7.56167033755959E-01 -7.50264733067419E-01 - 0.04636444691345 2.74750246578904E-01 -7.68754482692616E-01 5.76386207125736E-01 -5.97827417091686E-01 - -####################################################################################### -# Be -####################################################################################### - -Be TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 6 4 2 1 - 14.98614535610190 -2.51306349710412E-01 6.30905774035467E-02 -1.75876809352944E-02 -1.10113618387816E-02 4.12247175509069E-03 1.04538573806408E-01 1.90267283650376E-02 - 6.80347843472811 -5.59026258546029E-01 1.51197544889929E-01 -1.41213023596244E-01 1.15182130914441E-02 -7.99429004590891E-03 -1.99004204097274E-01 -2.77332802064030E-02 - 2.11187894497502 -6.07942955509984E-01 3.17108387367060E-01 3.84063674896666E-01 -3.81567314267044E-01 -1.07459722575763E-01 -4.97817271915843E-03 4.43833031427730E-02 - 0.66188617743192 -2.88236338207874E-01 1.34978399159023E-01 -8.09133939684668E-01 2.75226849939425E-01 -3.75225896888499E-01 -7.86798358658170E-01 4.82591268978838E-01 - 0.21869820089081 -3.99819735634248E-01 -6.52688928216046E-01 2.90714087450926E-01 5.58243661684002E-01 -8.25322406526869E-01 7.94192259582604E-02 8.63914607731907E-01 - 0.06586654404629 -1.08646748828110E-01 -6.54506796655516E-01 -3.05011862193811E-01 -6.83203235225602E-01 -4.07946021142687E-01 5.69284779785576E-01 1.32876592489697E-01 - -Be TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 1 6 4 1 - 14.98614535610190 -2.51306349710412E-01 6.30905774035467E-02 -1.75876809352944E-02 -1.10113618387816E-02 4.12247175509069E-03 - 6.80347843472811 -5.59026258546029E-01 1.51197544889929E-01 -1.41213023596244E-01 1.15182130914441E-02 -7.99429004590891E-03 - 2.11187894497502 -6.07942955509984E-01 3.17108387367060E-01 3.84063674896666E-01 -3.81567314267044E-01 -1.07459722575763E-01 - 0.66188617743192 -2.88236338207874E-01 1.34978399159023E-01 -8.09133939684668E-01 2.75226849939425E-01 -3.75225896888499E-01 - 0.21869820089081 -3.99819735634248E-01 -6.52688928216046E-01 2.90714087450926E-01 5.58243661684002E-01 -8.25322406526869E-01 - 0.06586654404629 -1.08646748828110E-01 -6.54506796655516E-01 -3.05011862193811E-01 -6.83203235225602E-01 -4.07946021142687E-01 -Be DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 1 6 3 1 - 14.98614535610190 -2.51306349710412E-01 6.30905774035467E-02 -1.10113618387816E-02 4.12247175509069E-03 - 6.80347843472811 -5.59026258546029E-01 1.51197544889929E-01 1.15182130914441E-02 -7.99429004590891E-03 - 2.11187894497502 -6.07942955509984E-01 3.17108387367060E-01 -3.81567314267044E-01 -1.07459722575763E-01 - 0.66188617743192 -2.88236338207874E-01 1.34978399159023E-01 2.75226849939425E-01 -3.75225896888499E-01 - 0.21869820089081 -3.99819735634248E-01 -6.52688928216046E-01 5.58243661684002E-01 -8.25322406526869E-01 - 0.06586654404629 -1.08646748828110E-01 -6.54506796655516E-01 -6.83203235225602E-01 -4.07946021142687E-01 - -####################################################################################### -# B -####################################################################################### - -B TZV2P-MOLOPT-PBE0-GTH-q3 TZV2P-MOLOPT-HYB-GTH-q3 - 1 - 2 0 3 5 3 3 2 1 - 3.67479481725273 -1.30272398810805E-01 1.35337613534554E-01 -6.13507146931090E-01 -7.37588511183232E-02 9.28978755835896E-02 1.13722944942644E-01 -7.58073843071636E-02 1.26992976118895E-01 4.04741268096131E-02 - 1.42570678835317 -2.19698725483867E-01 1.32610524337094E-01 -5.52477625309754E-01 -1.26760953968484E-01 3.37198158774520E-01 7.58469413928032E-01 2.44452881375435E-01 -4.87211866810507E-01 2.11783107097397E-01 - 0.56491722285073 4.05073884449850E-01 -1.59818878605353E-01 3.22886419158973E-01 -4.78709500428446E-01 5.13093034991379E-01 1.53392480262912E-01 6.28301733951220E-01 -5.20148473576785E-01 1.05171929290500E-01 - 0.21332352291263 7.86939024064267E-01 -3.11837315122066E-01 -4.57220236479455E-01 -6.58885020201854E-01 1.98147176390939E-01 -5.37980706501617E-01 7.18196193395110E-01 6.69839279955485E-01 9.68021302497630E-01 - 0.07050901715185 3.89106274262356E-01 9.17231483398058E-01 7.12142532990156E-02 -5.61425896075212E-01 -7.58380261058240E-01 3.14386301164750E-01 1.54684156197131E-01 -1.65100833795423E-01 -7.33715463056255E-02 - -B TZVP-MOLOPT-PBE0-GTH-q3 TZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 2 5 3 3 1 - 3.67479481725273 -1.30272398810805E-01 1.35337613534554E-01 -6.13507146931090E-01 -7.37588511183232E-02 9.28978755835896E-02 1.13722944942644E-01 -7.58073843071636E-02 - 1.42570678835317 -2.19698725483867E-01 1.32610524337094E-01 -5.52477625309754E-01 -1.26760953968484E-01 3.37198158774520E-01 7.58469413928032E-01 2.44452881375435E-01 - 0.56491722285073 4.05073884449850E-01 -1.59818878605353E-01 3.22886419158973E-01 -4.78709500428446E-01 5.13093034991379E-01 1.53392480262912E-01 6.28301733951220E-01 - 0.21332352291263 7.86939024064267E-01 -3.11837315122066E-01 -4.57220236479455E-01 -6.58885020201854E-01 1.98147176390939E-01 -5.37980706501617E-01 7.18196193395110E-01 - 0.07050901715185 3.89106274262356E-01 9.17231483398058E-01 7.12142532990156E-02 -5.61425896075212E-01 -7.58380261058240E-01 3.14386301164750E-01 1.54684156197131E-01 - -B DZVP-MOLOPT-PBE0-GTH-q3 DZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 2 5 2 2 1 - 3.67479481725273 -1.30272398810805E-01 1.35337613534554E-01 -7.37588511183232E-02 9.28978755835896E-02 -7.58073843071636E-02 - 1.42570678835317 -2.19698725483867E-01 1.32610524337094E-01 -1.26760953968484E-01 3.37198158774520E-01 2.44452881375435E-01 - 0.56491722285073 4.05073884449850E-01 -1.59818878605353E-01 -4.78709500428446E-01 5.13093034991379E-01 6.28301733951220E-01 - 0.21332352291263 7.86939024064267E-01 -3.11837315122066E-01 -6.58885020201854E-01 1.98147176390939E-01 7.18196193395110E-01 - 0.07050901715185 3.89106274262356E-01 9.17231483398058E-01 -5.61425896075212E-01 -7.58380261058240E-01 1.54684156197131E-01 - -####################################################################################### -# C -####################################################################################### - -C TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 3 5 3 3 2 1 - 5.37649556675185 -1.22404309942338E-01 1.51052142999233E-01 -2.91603005508096E-01 -1.02230399503479E-01 7.40025761345854E-02 8.94622998880541E-02 -3.33102657255285E-02 9.86374456561291E-02 7.95121951184048E-02 - 1.95241253925289 -1.29373346346520E-01 2.06617207371748E-01 -1.01805179489666E-01 -3.09172408281985E-01 2.20213934213870E-01 3.39999059653624E-01 2.24862943378639E-01 -4.25828317504440E-02 4.21381944948773E-01 - 0.69884308058897 4.93419910923422E-01 -4.42585619435647E-01 6.21910558850215E-01 -6.76608029554237E-01 4.84079784827656E-01 2.48477330781687E-01 7.92785845721874E-01 -5.17543483541305E-01 3.21750315531954E-01 - 0.25544398452951 7.50469724701437E-01 -1.05635637414093E-01 -6.44963922243512E-01 -6.23090735983644E-01 -3.82982660790289E-01 -6.66883209981747E-01 5.31193096205402E-01 8.40388777086484E-01 8.41599833069726E-01 - 0.08778128068034 4.02009584429917E-01 8.52907768337305E-01 3.19142896525366E-01 -2.18908374551020E-01 -7.51678445453038E-01 6.08212904060281E-01 1.94040151152179E-01 -1.19803183369898E-01 -6.55859949283386E-02 - -C TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 5 3 3 1 - 5.37649556675185 -1.22404309942338E-01 1.51052142999233E-01 -2.91603005508096E-01 -1.02230399503479E-01 7.40025761345854E-02 8.94622998880541E-02 -3.33102657255285E-02 - 1.95241253925289 -1.29373346346520E-01 2.06617207371748E-01 -1.01805179489666E-01 -3.09172408281985E-01 2.20213934213870E-01 3.39999059653624E-01 2.24862943378639E-01 - 0.69884308058897 4.93419910923422E-01 -4.42585619435647E-01 6.21910558850215E-01 -6.76608029554237E-01 4.84079784827656E-01 2.48477330781687E-01 7.92785845721874E-01 - 0.25544398452951 7.50469724701437E-01 -1.05635637414093E-01 -6.44963922243512E-01 -6.23090735983644E-01 -3.82982660790289E-01 -6.66883209981747E-01 5.31193096205402E-01 - 0.08778128068034 4.02009584429917E-01 8.52907768337305E-01 3.19142896525366E-01 -2.18908374551020E-01 -7.51678445453038E-01 6.08212904060281E-01 1.94040151152179E-01 - -C DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 5 2 2 1 - 5.37649556675185 -1.22404309942338E-01 1.51052142999233E-01 -1.02230399503479E-01 7.40025761345854E-02 -3.33102657255285E-02 - 1.95241253925289 -1.29373346346520E-01 2.06617207371748E-01 -3.09172408281985E-01 2.20213934213870E-01 2.24862943378639E-01 - 0.69884308058897 4.93419910923422E-01 -4.42585619435647E-01 -6.76608029554237E-01 4.84079784827656E-01 7.92785845721874E-01 - 0.25544398452951 7.50469724701437E-01 -1.05635637414093E-01 -6.23090735983644E-01 -3.82982660790289E-01 5.31193096205402E-01 - 0.08778128068034 4.02009584429917E-01 8.52907768337305E-01 -2.18908374551020E-01 -7.51678445453038E-01 1.94040151152179E-01 - -####################################################################################### -# N -####################################################################################### - -N TZV2P-MOLOPT-PBE0-GTH-q5 TZV2P-MOLOPT-HYB-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 7.73191180652741 -1.29328265668785E-01 9.16398588113292E-02 -1.74094264181081E-01 -9.93933540194857E-02 4.77455982212432E-02 6.41071280080208E-02 -7.29200672641234E-03 -9.75208123331965E-02 4.93527421522671E-02 - 2.85057084952924 -1.45350914286028E-01 1.33224641925486E-01 -2.14698468180059E-01 -3.12409705172060E-01 1.26174183517461E-01 2.09195546059139E-01 8.15946595948134E-02 -3.61267688090043E-01 1.99171008294586E-02 - 1.00330603111170 4.72662187215565E-01 -3.68726429496676E-01 7.07590182561616E-01 -6.57053215090823E-01 3.52892900056040E-01 5.21322976210574E-01 7.72646415003236E-01 -5.56843407668918E-01 1.49374909683646E-01 - 0.37172658231290 7.89643957793047E-01 -1.29264814983625E-01 -5.99699224353350E-01 -6.43410477137827E-01 -1.20259762045036E-01 -7.55319844919121E-01 6.17550363213716E-01 7.41498654259907E-01 9.81999711234545E-01 - 0.12323676002417 3.39411532085830E-01 9.06192451336220E-01 2.51540710010912E-01 -2.16391237667221E-01 -9.18043911796765E-01 3.31423876620087E-01 1.22221947459383E-01 8.97294658200145E-03 -1.02622217033511E-01 - -N TZVP-MOLOPT-PBE0-GTH-q5 TZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 7.73191180652741 -1.29328265668785E-01 9.16398588113292E-02 -1.74094264181081E-01 -9.93933540194857E-02 4.77455982212432E-02 6.41071280080208E-02 -7.29200672641234E-03 - 2.85057084952924 -1.45350914286028E-01 1.33224641925486E-01 -2.14698468180059E-01 -3.12409705172060E-01 1.26174183517461E-01 2.09195546059139E-01 8.15946595948134E-02 - 1.00330603111170 4.72662187215565E-01 -3.68726429496676E-01 7.07590182561616E-01 -6.57053215090823E-01 3.52892900056040E-01 5.21322976210574E-01 7.72646415003236E-01 - 0.37172658231290 7.89643957793047E-01 -1.29264814983625E-01 -5.99699224353350E-01 -6.43410477137827E-01 -1.20259762045036E-01 -7.55319844919121E-01 6.17550363213716E-01 - 0.12323676002417 3.39411532085830E-01 9.06192451336220E-01 2.51540710010912E-01 -2.16391237667221E-01 -9.18043911796765E-01 3.31423876620087E-01 1.22221947459383E-01 - -N DZVP-MOLOPT-PBE0-GTH-q5 DZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 7.73191180652741 -1.29328265668785E-01 9.16398588113292E-02 -9.93933540194857E-02 4.77455982212432E-02 -7.29200672641234E-03 - 2.85057084952924 -1.45350914286028E-01 1.33224641925486E-01 -3.12409705172060E-01 1.26174183517461E-01 8.15946595948134E-02 - 1.00330603111170 4.72662187215565E-01 -3.68726429496676E-01 -6.57053215090823E-01 3.52892900056040E-01 7.72646415003236E-01 - 0.37172658231290 7.89643957793047E-01 -1.29264814983625E-01 -6.43410477137827E-01 -1.20259762045036E-01 6.17550363213716E-01 - 0.12323676002417 3.39411532085830E-01 9.06192451336220E-01 -2.16391237667221E-01 -9.18043911796765E-01 1.22221947459383E-01 - -####################################################################################### -# O -####################################################################################### - -O TZV2P-MOLOPT-PBE0-GTH-q6 TZV2P-MOLOPT-HYB-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 10.34082423621691 -1.29825249634708E-01 8.18793043945144E-02 -1.54163825083534E-01 -9.31315963557027E-02 6.07168741616306E-02 5.24249215362800E-02 -1.46443819746845E-04 -1.35615599706110E-01 -4.53627038333396E-02 - 3.64864310376424 -1.27684551447027E-01 1.02649506262870E-01 -2.90598920673850E-01 -3.10412801135525E-01 1.66218217874094E-01 1.57277538743803E-01 4.82789843051162E-02 -2.03664714425298E-01 -7.75510089052828E-02 - 1.25503633997207 5.26487514579900E-01 -3.65113179366377E-01 6.61471073309150E-01 -5.97863015525008E-01 4.26686208369503E-01 5.52189434348781E-01 7.18155124032992E-01 -6.65039106707507E-01 7.74070424398802E-02 - 0.43936673910305 7.72667288737258E-01 -8.21060762059065E-02 -6.24492813862270E-01 -6.48920500304752E-01 -1.50379113770831E-02 -7.55332729990090E-01 6.93882202281484E-01 7.03924405563841E-01 9.92909576133937E-01 - 0.14295518532255 3.04365270334762E-01 9.17992274956007E-01 2.53476876555698E-01 -3.41221918409427E-01 -8.86790677695403E-01 3.11568128998934E-01 -2.12090879301656E-02 4.83994939610748E-02 8.17248560335443E-03 - -O TZVP-MOLOPT-PBE0-GTH-q6 TZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 10.34082423621691 -1.29825249634708E-01 8.18793043945144E-02 -1.54163825083534E-01 -9.31315963557027E-02 6.07168741616306E-02 5.24249215362800E-02 -1.46443819746845E-04 - 3.64864310376424 -1.27684551447027E-01 1.02649506262870E-01 -2.90598920673850E-01 -3.10412801135525E-01 1.66218217874094E-01 1.57277538743803E-01 4.82789843051162E-02 - 1.25503633997207 5.26487514579900E-01 -3.65113179366377E-01 6.61471073309150E-01 -5.97863015525008E-01 4.26686208369503E-01 5.52189434348781E-01 7.18155124032992E-01 - 0.43936673910305 7.72667288737258E-01 -8.21060762059065E-02 -6.24492813862270E-01 -6.48920500304752E-01 -1.50379113770831E-02 -7.55332729990090E-01 6.93882202281484E-01 - 0.14295518532255 3.04365270334762E-01 9.17992274956007E-01 2.53476876555698E-01 -3.41221918409427E-01 -8.86790677695403E-01 3.11568128998934E-01 -2.12090879301656E-02 - -O DZVP-MOLOPT-PBE0-GTH-q6 DZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 10.34082423621691 -1.29825249634708E-01 8.18793043945144E-02 -9.31315963557027E-02 6.07168741616306E-02 -1.46443819746845E-04 - 3.64864310376424 -1.27684551447027E-01 1.02649506262870E-01 -3.10412801135525E-01 1.66218217874094E-01 4.82789843051162E-02 - 1.25503633997207 5.26487514579900E-01 -3.65113179366377E-01 -5.97863015525008E-01 4.26686208369503E-01 7.18155124032992E-01 - 0.43936673910305 7.72667288737258E-01 -8.21060762059065E-02 -6.48920500304752E-01 -1.50379113770831E-02 6.93882202281484E-01 - 0.14295518532255 3.04365270334762E-01 9.17992274956007E-01 -3.41221918409427E-01 -8.86790677695403E-01 -2.12090879301656E-02 - -####################################################################################### -# F -####################################################################################### - -F TZV2P-MOLOPT-PBE0-GTH-q7 TZV2P-MOLOPT-HYB-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 13.31501907729122 1.31813146289282E-01 -5.24225688764356E-02 -5.17923286744451E-01 -9.80506809064632E-02 4.64420401614479E-02 6.35659142568778E-02 4.89385522399914E-03 1.52535072278595E-01 5.41962851226601E-02 - 4.62512020147175 1.34547810393351E-01 -5.37398783766778E-02 -2.73506612070950E-02 -3.12727206728056E-01 1.25929415842544E-01 1.88833971660508E-01 2.30296758923593E-02 -1.84322551941015E-01 3.68925101794283E-02 - 1.62272294024072 -5.51865766775749E-01 1.65440705311574E-01 -7.34790083225985E-01 -5.86706702362430E-01 2.77907352966805E-01 6.51110127867809E-01 5.26472480151814E-01 -8.13967424463323E-01 8.50449987353287E-02 - 0.55216173678272 -7.87309125215089E-01 1.14519053917377E-01 4.34902286738320E-01 -6.52997838515906E-01 1.82287680337408E-01 -7.27945836193775E-01 8.49582617686734E-01 5.11993820603492E-01 9.94034575948952E-01 - 0.17330337957192 -2.00276553789357E-01 -9.76667117835106E-01 -4.41695026221838E-02 -3.49223175694863E-01 -9.33554296168888E-01 8.03216449515110E-02 -2.19496600587510E-02 1.34452996051777E-01 -1.90870474316679E-02 - -F TZVP-MOLOPT-PBE0-GTH-q7 TZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 13.31501907729122 1.31813146289282E-01 -5.24225688764356E-02 -5.17923286744451E-01 -9.80506809064632E-02 4.64420401614479E-02 6.35659142568778E-02 4.89385522399914E-03 - 4.62512020147175 1.34547810393351E-01 -5.37398783766778E-02 -2.73506612070950E-02 -3.12727206728056E-01 1.25929415842544E-01 1.88833971660508E-01 2.30296758923593E-02 - 1.62272294024072 -5.51865766775749E-01 1.65440705311574E-01 -7.34790083225985E-01 -5.86706702362430E-01 2.77907352966805E-01 6.51110127867809E-01 5.26472480151814E-01 - 0.55216173678272 -7.87309125215089E-01 1.14519053917377E-01 4.34902286738320E-01 -6.52997838515906E-01 1.82287680337408E-01 -7.27945836193775E-01 8.49582617686734E-01 - 0.17330337957192 -2.00276553789357E-01 -9.76667117835106E-01 -4.41695026221838E-02 -3.49223175694863E-01 -9.33554296168888E-01 8.03216449515110E-02 -2.19496600587510E-02 - -F DZVP-MOLOPT-PBE0-GTH-q7 DZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 13.31501907729122 1.31813146289282E-01 -5.24225688764356E-02 -9.80506809064632E-02 4.64420401614479E-02 4.89385522399914E-03 - 4.62512020147175 1.34547810393351E-01 -5.37398783766778E-02 -3.12727206728056E-01 1.25929415842544E-01 2.30296758923593E-02 - 1.62272294024072 -5.51865766775749E-01 1.65440705311574E-01 -5.86706702362430E-01 2.77907352966805E-01 5.26472480151814E-01 - 0.55216173678272 -7.87309125215089E-01 1.14519053917377E-01 -6.52997838515906E-01 1.82287680337408E-01 8.49582617686734E-01 - 0.17330337957192 -2.00276553789357E-01 -9.76667117835106E-01 -3.49223175694863E-01 -9.33554296168888E-01 -2.19496600587510E-02 - -####################################################################################### -# Ne -####################################################################################### - -Ne TZV2P-MOLOPT-PBE0-GTH-q8 TZV2P-MOLOPT-HYB-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 24.10200121282425 4.27601732346269E-02 -3.69928733586346E-02 -5.94585224013300E-01 -3.85941317760990E-02 1.51233990407883E-02 -1.75289331294151E-02 -1.16240840674055E-02 -6.03502889184015E-01 2.02738729986845E-01 - 8.44470797828778 1.77029820330831E-01 -1.05284608026952E-01 -4.12965487653488E-01 -2.43798797784781E-01 1.16547730316798E-01 -9.53554658079444E-01 -6.66409938994841E-02 -4.36118806979875E-01 -3.79316179879152E-03 - 2.58388174013292 -3.50325148264327E-01 1.69981825382746E-01 -6.70748094101872E-01 -5.67974313125452E-01 2.50472466148658E-01 7.00377418851556E-02 4.50166410045789E-01 -1.07279010810291E-01 5.51057259856691E-01 - 0.81687457865200 -6.52741012767624E-01 6.24630515997794E-01 1.49845681236933E-01 -6.45239508485606E-01 3.54003172560984E-01 2.92242289996078E-01 8.90248337246988E-01 2.44939161672238E-03 8.03310178995165E-01 - 0.24765133873669 -6.46555079667040E-01 -7.53982477354190E-01 5.97593797283465E-02 -4.47374334880833E-01 -8.93383012418316E-01 1.07428677650049E-02 1.52302297140642E-02 6.58839785733429E-01 -9.95553713713180E-02 - -Ne TZVP-MOLOPT-PBE0-GTH-q8 TZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 24.10200121282425 4.27601732346269E-02 -3.69928733586346E-02 -5.94585224013300E-01 -3.85941317760990E-02 1.51233990407883E-02 -1.75289331294151E-02 -1.16240840674055E-02 - 8.44470797828778 1.77029820330831E-01 -1.05284608026952E-01 -4.12965487653488E-01 -2.43798797784781E-01 1.16547730316798E-01 -9.53554658079444E-01 -6.66409938994841E-02 - 2.58388174013292 -3.50325148264327E-01 1.69981825382746E-01 -6.70748094101872E-01 -5.67974313125452E-01 2.50472466148658E-01 7.00377418851556E-02 4.50166410045789E-01 - 0.81687457865200 -6.52741012767624E-01 6.24630515997794E-01 1.49845681236933E-01 -6.45239508485606E-01 3.54003172560984E-01 2.92242289996078E-01 8.90248337246988E-01 - 0.24765133873669 -6.46555079667040E-01 -7.53982477354190E-01 5.97593797283465E-02 -4.47374334880833E-01 -8.93383012418316E-01 1.07428677650049E-02 1.52302297140642E-02 - -Ne DZVP-MOLOPT-PBE0-GTH-q8 DZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 24.10200121282425 4.27601732346269E-02 -3.69928733586346E-02 -3.85941317760990E-02 1.51233990407883E-02 -1.16240840674055E-02 - 8.44470797828778 1.77029820330831E-01 -1.05284608026952E-01 -2.43798797784781E-01 1.16547730316798E-01 -6.66409938994841E-02 - 2.58388174013292 -3.50325148264327E-01 1.69981825382746E-01 -5.67974313125452E-01 2.50472466148658E-01 4.50166410045789E-01 - 0.81687457865200 -6.52741012767624E-01 6.24630515997794E-01 -6.45239508485606E-01 3.54003172560984E-01 8.90248337246988E-01 - 0.24765133873669 -6.46555079667040E-01 -7.53982477354190E-01 -4.47374334880833E-01 -8.93383012418316E-01 1.52302297140642E-02 - -####################################################################################### -# Na -####################################################################################### - -Na TZV2P-MOLOPT-PBE0-GTH-q9 TZV2P-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 23.61424459295386 7.73101787133619E-02 1.23270708885685E-02 -4.54283721839981E-04 1.58940233146438E-01 -6.78553443969012E-02 -1.09924216905285E-02 -3.57632672625338E-02 9.32699304539873E-03 - 10.34415439890878 2.21178907073703E-01 3.93818668674989E-02 -1.15919788760608E-02 5.11884577816103E-01 -2.44467549610827E-01 -4.54607304072457E-02 -6.49591071407827E-02 -2.43338736003494E-02 - 3.71916531818365 -3.02847537908858E-01 -6.15201283818240E-02 2.63274197261207E-02 -6.82430941890249E-01 -5.49291762195795E-01 -1.02985626443247E-01 -4.07514611612864E-01 4.82545267562804E-02 - 1.33769571740957 -7.82369358706211E-01 -2.26334887092532E-01 1.18808650264762E-01 4.77149059033301E-01 -6.60375088096285E-01 -1.34181390377871E-01 -1.40224709028033E-01 8.32971956573089E-02 - 0.49520936436553 -2.70458043382637E-01 -3.03889221218942E-01 3.50767520575714E-01 -1.37996905517180E-01 -3.99157499119749E-01 -5.49211674251311E-02 7.61515480752769E-01 3.22521584905663E-01 - 0.18211132160163 -3.53096176523540E-01 2.99218287953148E-01 -8.19507051600066E-01 -1.51769610063828E-02 -1.18851935570013E-01 2.61343453328903E-01 4.54625772705151E-01 4.55285615131672E-01 - 0.04281496121426 -2.08470908203658E-01 8.72585045686302E-01 4.36379571166892E-01 7.44850442054156E-03 -1.56083569722910E-01 9.47567975740714E-01 -1.48928690252500E-01 8.23862114412116E-01 - -Na TZVP-MOLOPT-PBE0-GTH-q9 TZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 1 7 4 2 - 23.61424459295386 7.73101787133619E-02 1.23270708885685E-02 -4.54283721839981E-04 1.58940233146438E-01 -6.78553443969012E-02 -1.09924216905285E-02 - 10.34415439890878 2.21178907073703E-01 3.93818668674989E-02 -1.15919788760608E-02 5.11884577816103E-01 -2.44467549610827E-01 -4.54607304072457E-02 - 3.71916531818365 -3.02847537908858E-01 -6.15201283818240E-02 2.63274197261207E-02 -6.82430941890249E-01 -5.49291762195795E-01 -1.02985626443247E-01 - 1.33769571740957 -7.82369358706211E-01 -2.26334887092532E-01 1.18808650264762E-01 4.77149059033301E-01 -6.60375088096285E-01 -1.34181390377871E-01 - 0.49520936436553 -2.70458043382637E-01 -3.03889221218942E-01 3.50767520575714E-01 -1.37996905517180E-01 -3.99157499119749E-01 -5.49211674251311E-02 - 0.18211132160163 -3.53096176523540E-01 2.99218287953148E-01 -8.19507051600066E-01 -1.51769610063828E-02 -1.18851935570013E-01 2.61343453328903E-01 - 0.04281496121426 -2.08470908203658E-01 8.72585045686302E-01 4.36379571166892E-01 7.44850442054156E-03 -1.56083569722910E-01 9.47567975740714E-01 - -Na DZVP-MOLOPT-PBE0-GTH-q9 DZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 1 7 3 2 - 23.61424459295386 7.73101787133619E-02 1.23270708885685E-02 -4.54283721839981E-04 -6.78553443969012E-02 -1.09924216905285E-02 - 10.34415439890878 2.21178907073703E-01 3.93818668674989E-02 -1.15919788760608E-02 -2.44467549610827E-01 -4.54607304072457E-02 - 3.71916531818365 -3.02847537908858E-01 -6.15201283818240E-02 2.63274197261207E-02 -5.49291762195795E-01 -1.02985626443247E-01 - 1.33769571740957 -7.82369358706211E-01 -2.26334887092532E-01 1.18808650264762E-01 -6.60375088096285E-01 -1.34181390377871E-01 - 0.49520936436553 -2.70458043382637E-01 -3.03889221218942E-01 3.50767520575714E-01 -3.99157499119749E-01 -5.49211674251311E-02 - 0.18211132160163 -3.53096176523540E-01 2.99218287953148E-01 -8.19507051600066E-01 -1.18851935570013E-01 2.61343453328903E-01 - 0.04281496121426 -2.08470908203658E-01 8.72585045686302E-01 4.36379571166892E-01 -1.56083569722910E-01 9.47567975740714E-01 - -####################################################################################### -# Mg -####################################################################################### - -Mg TZV2P-MOLOPT-PBE0-GTH-q10 TZV2P-MOLOPT-HYB-GTH-q10 - 1 - 2 0 2 7 4 3 1 - 30.84215575374221 4.53572304519953E-02 5.89079046611453E-02 5.29810259844712E-04 -1.68320337180452E-02 6.10177382729902E-02 2.00777742080770E-02 -4.48013994043090E-03 3.91099197892314E-02 - 12.30275298204925 1.45843862122241E-01 1.83772140510974E-01 -5.56605811820439E-03 -7.14437195534226E-02 2.57375400588181E-01 8.81838773351886E-02 -2.80127223833718E-02 -2.14547416108433E-02 - 4.26393750955946 -2.35076600552832E-01 -2.79804529033437E-01 3.24937427347674E-03 6.31045436771129E-02 5.75783085183760E-01 2.01646615635321E-01 -6.34694039639353E-02 3.75470189184340E-02 - 1.49568611063657 -5.98630626619778E-01 -5.58509440596071E-01 -2.26907526391348E-01 -3.86528397434530E-01 6.34633114109158E-01 2.46902471429739E-01 -1.41813934786368E-01 8.64108032969620E-02 - 0.54036093595027 -2.99914808602185E-01 -1.40977621219033E-01 -3.07444444110390E-02 9.10910072462782E-01 3.21685800890947E-01 -3.28455386251750E-02 4.45800800499898E-01 4.50077265021942E-01 - 0.15393567368276 3.14969896066884E-01 -5.68744749648074E-01 7.49706461666395E-01 8.01474242086508E-03 2.52579249904792E-01 -7.60669677312240E-01 4.63460832381225E-01 8.80546020999662E-01 - 0.05577473923817 6.11471770750753E-01 -4.78736889638830E-01 -6.20859206910403E-01 1.06792770874536E-01 1.68734572933908E-01 -5.57226265870341E-01 -7.49347290322590E-01 1.05842633623867E-01 - -Mg TZVP-MOLOPT-PBE0-GTH-q10 TZVP-MOLOPT-HYB-GTH-q10 - 1 - 2 0 1 7 4 2 - 30.84215575374221 4.53572304519953E-02 5.89079046611453E-02 5.29810259844712E-04 -1.68320337180452E-02 6.10177382729902E-02 2.00777742080770E-02 - 12.30275298204925 1.45843862122241E-01 1.83772140510974E-01 -5.56605811820439E-03 -7.14437195534226E-02 2.57375400588181E-01 8.81838773351886E-02 - 4.26393750955946 -2.35076600552832E-01 -2.79804529033437E-01 3.24937427347674E-03 6.31045436771129E-02 5.75783085183760E-01 2.01646615635321E-01 - 1.49568611063657 -5.98630626619778E-01 -5.58509440596071E-01 -2.26907526391348E-01 -3.86528397434530E-01 6.34633114109158E-01 2.46902471429739E-01 - 0.54036093595027 -2.99914808602185E-01 -1.40977621219033E-01 -3.07444444110390E-02 9.10910072462782E-01 3.21685800890947E-01 -3.28455386251750E-02 - 0.15393567368276 3.14969896066884E-01 -5.68744749648074E-01 7.49706461666395E-01 8.01474242086508E-03 2.52579249904792E-01 -7.60669677312240E-01 - 0.05577473923817 6.11471770750753E-01 -4.78736889638830E-01 -6.20859206910403E-01 1.06792770874536E-01 1.68734572933908E-01 -5.57226265870341E-01 - -Mg DZVP-MOLOPT-PBE0-GTH-q10 DZVP-MOLOPT-HYB-GTH-q10 - 1 - 2 0 1 7 3 2 - 30.84215575374221 4.53572304519953E-02 5.89079046611453E-02 5.29810259844712E-04 6.10177382729902E-02 2.00777742080770E-02 - 12.30275298204925 1.45843862122241E-01 1.83772140510974E-01 -5.56605811820439E-03 2.57375400588181E-01 8.81838773351886E-02 - 4.26393750955946 -2.35076600552832E-01 -2.79804529033437E-01 3.24937427347674E-03 5.75783085183760E-01 2.01646615635321E-01 - 1.49568611063657 -5.98630626619778E-01 -5.58509440596071E-01 -2.26907526391348E-01 6.34633114109158E-01 2.46902471429739E-01 - 0.54036093595027 -2.99914808602185E-01 -1.40977621219033E-01 -3.07444444110390E-02 3.21685800890947E-01 -3.28455386251750E-02 - 0.15393567368276 3.14969896066884E-01 -5.68744749648074E-01 7.49706461666395E-01 2.52579249904792E-01 -7.60669677312240E-01 - 0.05577473923817 6.11471770750753E-01 -4.78736889638830E-01 -6.20859206910403E-01 1.68734572933908E-01 -5.57226265870341E-01 - -####################################################################################### -# Al -####################################################################################### - -Al TZV2P-MOLOPT-PBE0-GTH-q3 TZV2P-MOLOPT-HYB-GTH-q3 - 1 - 2 0 3 4 3 3 2 1 - 0.94126725167835 4.66302109366831E-01 -3.50121284289676E-01 -6.24395800622426E-01 1.22149227011621E-01 -5.15736066864909E-02 8.20641839040154E-01 3.40584347479602E-01 2.44172887275313E-01 2.58814168149483E-01 - 0.33080620243729 -3.57592033826916E-01 5.60223555785247E-01 3.98440797969949E-02 -7.85253644373592E-01 4.03354165456479E-01 3.52533766084043E-01 7.67588355744785E-01 2.92193345375745E-01 8.82757055729510E-01 - 0.14729760457524 -8.04476210315435E-01 -3.82379538255529E-01 -4.48388984741005E-01 -6.06401527440678E-01 -4.98515959069407E-01 -3.05928752351460E-01 5.12955410264327E-01 -2.95280176698405E-01 3.89344758662573E-01 - 0.05167804520850 -8.66504886315650E-02 -6.46026735169816E-01 6.38349161378897E-01 -2.70826116921525E-02 -7.65589589045831E-01 3.29658177923851E-01 1.78008891512380E-01 -8.76248975626635E-01 -4.65388636178602E-02 - -Al TZVP-MOLOPT-PBE0-GTH-q3 TZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 2 4 3 3 1 - 0.94126725167835 4.66302109366831E-01 -3.50121284289676E-01 -6.24395800622426E-01 1.22149227011621E-01 -5.15736066864909E-02 8.20641839040154E-01 3.40584347479602E-01 - 0.33080620243729 -3.57592033826916E-01 5.60223555785247E-01 3.98440797969949E-02 -7.85253644373592E-01 4.03354165456479E-01 3.52533766084043E-01 7.67588355744785E-01 - 0.14729760457524 -8.04476210315435E-01 -3.82379538255529E-01 -4.48388984741005E-01 -6.06401527440678E-01 -4.98515959069407E-01 -3.05928752351460E-01 5.12955410264327E-01 - 0.05167804520850 -8.66504886315650E-02 -6.46026735169816E-01 6.38349161378897E-01 -2.70826116921525E-02 -7.65589589045831E-01 3.29658177923851E-01 1.78008891512380E-01 - -Al DZVP-MOLOPT-PBE0-GTH-q3 DZVP-MOLOPT-HYB-GTH-q3 - 1 - 2 0 2 4 2 2 1 - 0.94126725167835 4.66302109366831E-01 -3.50121284289676E-01 1.22149227011621E-01 -5.15736066864909E-02 3.40584347479602E-01 - 0.33080620243729 -3.57592033826916E-01 5.60223555785247E-01 -7.85253644373592E-01 4.03354165456479E-01 7.67588355744785E-01 - 0.14729760457524 -8.04476210315435E-01 -3.82379538255529E-01 -6.06401527440678E-01 -4.98515959069407E-01 5.12955410264327E-01 - 0.05167804520850 -8.66504886315650E-02 -6.46026735169816E-01 -2.70826116921525E-02 -7.65589589045831E-01 1.78008891512380E-01 - -####################################################################################### -# Si -####################################################################################### - -Si TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.21365863082271 -3.08151749446573E-02 -6.34072471863553E-01 -5.42641279520592E-01 1.36162907866315E-01 6.62714527391055E-02 8.48730515958811E-01 2.78715935684656E-01 2.23925235148550E-01 2.14530548790312E-01 - 0.42880957162127 5.95286306929111E-03 5.70670193748482E-01 1.50997228422596E-01 -7.77588638885866E-01 -4.96367537858365E-01 3.04840077053377E-01 7.88029670429787E-01 3.93027724185281E-01 8.24063867316478E-01 - 0.16590681329427 -8.76412895114549E-01 2.70751967112551E-01 -3.81705514748461E-01 -6.13274545167977E-01 6.67988337026722E-01 -1.81028440212586E-01 5.47416077765143E-01 -6.33000136711980E-01 5.23806887178294E-01 - 0.04260042981395 -4.80536601822737E-01 -4.46072867025778E-01 7.32830934649706E-01 2.66440133243094E-02 5.50471564668465E-01 3.92374492719111E-01 4.07713566364410E-02 -6.28249571434808E-01 -2.28414352378014E-02 - -Si TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.21365863082271 -3.08151749446573E-02 -6.34072471863553E-01 -5.42641279520592E-01 1.36162907866315E-01 6.62714527391055E-02 8.48730515958811E-01 2.78715935684656E-01 - 0.42880957162127 5.95286306929111E-03 5.70670193748482E-01 1.50997228422596E-01 -7.77588638885866E-01 -4.96367537858365E-01 3.04840077053377E-01 7.88029670429787E-01 - 0.16590681329427 -8.76412895114549E-01 2.70751967112551E-01 -3.81705514748461E-01 -6.13274545167977E-01 6.67988337026722E-01 -1.81028440212586E-01 5.47416077765143E-01 - 0.04260042981395 -4.80536601822737E-01 -4.46072867025778E-01 7.32830934649706E-01 2.66440133243094E-02 5.50471564668465E-01 3.92374492719111E-01 4.07713566364410E-02 - -Si DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.21365863082271 -3.08151749446573E-02 -6.34072471863553E-01 1.36162907866315E-01 6.62714527391055E-02 2.78715935684656E-01 - 0.42880957162127 5.95286306929111E-03 5.70670193748482E-01 -7.77588638885866E-01 -4.96367537858365E-01 7.88029670429787E-01 - 0.16590681329427 -8.76412895114549E-01 2.70751967112551E-01 -6.13274545167977E-01 6.67988337026722E-01 5.47416077765143E-01 - 0.04260042981395 -4.80536601822737E-01 -4.46072867025778E-01 2.66440133243094E-02 5.50471564668465E-01 4.07713566364410E-02 - -####################################################################################### -# P -####################################################################################### - -P TZV2P-MOLOPT-PBE0-GTH-q5 TZV2P-MOLOPT-HYB-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.46486261225549 3.83350362566064E-01 3.35317452087815E-01 -7.11902960996371E-01 1.61426165061671E-01 1.29569897699925E-01 1.77732207421681E-01 2.51603510220513E-01 -4.71152878511292E-04 1.61949858105061E-01 - 0.60822081034934 -2.95260205201235E-01 -4.08273238159129E-01 2.16641731253573E-01 -6.65080984528182E-01 -4.45721580403973E-01 5.95999113578243E-01 7.21208411270175E-01 6.66950162333461E-01 7.47606974140384E-01 - 0.22569356915956 -8.39418487719939E-01 4.68172439850882E-02 -5.23615207742622E-01 -7.23988069302115E-01 3.40879884612988E-01 -5.71677606706721E-01 6.45355474983142E-01 -7.45075325560121E-01 6.27401478750580E-01 - 0.07812123803993 -2.47468206481081E-01 8.47751918307494E-01 4.14834483408388E-01 -8.63142674226135E-02 8.17523589040984E-01 5.35145805411050E-01 -8.39118985296701E-03 6.32599555915996E-03 -1.45682669312431E-01 - -P TZVP-MOLOPT-PBE0-GTH-q5 TZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.46486261225549 3.83350362566064E-01 3.35317452087815E-01 -7.11902960996371E-01 1.61426165061671E-01 1.29569897699925E-01 1.77732207421681E-01 2.51603510220513E-01 - 0.60822081034934 -2.95260205201235E-01 -4.08273238159129E-01 2.16641731253573E-01 -6.65080984528182E-01 -4.45721580403973E-01 5.95999113578243E-01 7.21208411270175E-01 - 0.22569356915956 -8.39418487719939E-01 4.68172439850882E-02 -5.23615207742622E-01 -7.23988069302115E-01 3.40879884612988E-01 -5.71677606706721E-01 6.45355474983142E-01 - 0.07812123803993 -2.47468206481081E-01 8.47751918307494E-01 4.14834483408388E-01 -8.63142674226135E-02 8.17523589040984E-01 5.35145805411050E-01 -8.39118985296701E-03 - -P DZVP-MOLOPT-PBE0-GTH-q5 DZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.46486261225549 3.83350362566064E-01 3.35317452087815E-01 1.61426165061671E-01 1.29569897699925E-01 2.51603510220513E-01 - 0.60822081034934 -2.95260205201235E-01 -4.08273238159129E-01 -6.65080984528182E-01 -4.45721580403973E-01 7.21208411270175E-01 - 0.22569356915956 -8.39418487719939E-01 4.68172439850882E-02 -7.23988069302115E-01 3.40879884612988E-01 6.45355474983142E-01 - 0.07812123803993 -2.47468206481081E-01 8.47751918307494E-01 -8.63142674226135E-02 8.17523589040984E-01 -8.39118985296701E-03 - -####################################################################################### -# S -####################################################################################### - -S TZV2P-MOLOPT-PBE0-GTH-q6 TZV2P-MOLOPT-HYB-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.83659095947030 3.72803746003926E-01 -1.31812637810655E-01 2.56559878276949E-01 3.22135672378229E-01 2.14331044549409E-01 -6.28996181588624E-01 -6.56359111506667E-02 -4.82828101700687E-01 -3.30262411007222E-01 - 1.39208197320107 -1.14279794636780E-01 -1.43288136484319E-01 -9.36393612455788E-01 -4.14974000535217E-01 -2.38907656855117E-01 4.88223890340128E-01 4.63441350718008E-01 7.40196513039149E-01 6.28765210001307E-01 - 0.38620456072642 -7.33165669969939E-01 5.64751972580603E-01 1.18110304523198E-01 -7.40576228885045E-01 -2.84085486628765E-01 -5.98215801765616E-01 8.51719381751729E-01 -4.61461066543628E-01 6.86604311155619E-01 - 0.12374068236867 -5.57158501578093E-01 -8.01965802215135E-01 2.08312235300652E-01 -4.19013170045561E-01 9.03482579314762E-01 9.02169106431989E-02 2.35559199269617E-01 7.77163454957459E-02 1.55420624339973E-01 - -S TZVP-MOLOPT-PBE0-GTH-q6 TZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.83659095947030 3.72803746003926E-01 -1.31812637810655E-01 2.56559878276949E-01 3.22135672378229E-01 2.14331044549409E-01 -6.28996181588624E-01 -6.56359111506667E-02 - 1.39208197320107 -1.14279794636780E-01 -1.43288136484319E-01 -9.36393612455788E-01 -4.14974000535217E-01 -2.38907656855117E-01 4.88223890340128E-01 4.63441350718008E-01 - 0.38620456072642 -7.33165669969939E-01 5.64751972580603E-01 1.18110304523198E-01 -7.40576228885045E-01 -2.84085486628765E-01 -5.98215801765616E-01 8.51719381751729E-01 - 0.12374068236867 -5.57158501578093E-01 -8.01965802215135E-01 2.08312235300652E-01 -4.19013170045561E-01 9.03482579314762E-01 9.02169106431989E-02 2.35559199269617E-01 - -S DZVP-MOLOPT-PBE0-GTH-q6 DZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.83659095947030 3.72803746003926E-01 -1.31812637810655E-01 3.22135672378229E-01 2.14331044549409E-01 -6.56359111506667E-02 - 1.39208197320107 -1.14279794636780E-01 -1.43288136484319E-01 -4.14974000535217E-01 -2.38907656855117E-01 4.63441350718008E-01 - 0.38620456072642 -7.33165669969939E-01 5.64751972580603E-01 -7.40576228885045E-01 -2.84085486628765E-01 8.51719381751729E-01 - 0.12374068236867 -5.57158501578093E-01 -8.01965802215135E-01 -4.19013170045561E-01 9.03482579314762E-01 2.35559199269617E-01 - -####################################################################################### -# Cl -####################################################################################### - -Cl TZV2P-MOLOPT-PBE0-GTH-q7 TZV2P-MOLOPT-HYB-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.95736377876919 5.14900988266686E-01 2.40693792976430E-01 -1.28104442415964E-01 3.91491934421244E-01 1.94579618291814E-01 -4.24624922261607E-01 1.03302579489917E-01 -1.51719991846673E-01 -8.80894837945973E-02 - 1.54347371438383 -4.22981434715776E-01 4.84506053505602E-02 -8.97870765280675E-01 -5.31183852831214E-01 -2.06763688400425E-01 -8.12512692066251E-01 2.53080986425568E-01 7.90079486051753E-01 3.40736837991551E-01 - 0.40766941393095 -4.94589672987331E-01 -6.25944067103656E-01 2.66738548390739E-01 -6.13505638411310E-01 -3.32691397032460E-01 3.96050456242181E-01 9.52098239408987E-01 -2.69731069825107E-01 9.35543949131780E-01 - 0.13062819821750 -5.57982735881729E-01 7.40211497966302E-01 3.25987557262530E-01 -4.33807113141348E-01 8.99279702676011E-01 5.15832990020735E-02 1.37067625261757E-01 5.29150828937503E-01 2.99360873066907E-02 - -Cl TZVP-MOLOPT-PBE0-GTH-q7 TZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.95736377876919 5.14900988266686E-01 2.40693792976430E-01 -1.28104442415964E-01 3.91491934421244E-01 1.94579618291814E-01 -4.24624922261607E-01 1.03302579489917E-01 - 1.54347371438383 -4.22981434715776E-01 4.84506053505602E-02 -8.97870765280675E-01 -5.31183852831214E-01 -2.06763688400425E-01 -8.12512692066251E-01 2.53080986425568E-01 - 0.40766941393095 -4.94589672987331E-01 -6.25944067103656E-01 2.66738548390739E-01 -6.13505638411310E-01 -3.32691397032460E-01 3.96050456242181E-01 9.52098239408987E-01 - 0.13062819821750 -5.57982735881729E-01 7.40211497966302E-01 3.25987557262530E-01 -4.33807113141348E-01 8.99279702676011E-01 5.15832990020735E-02 1.37067625261757E-01 - -Cl DZVP-MOLOPT-PBE0-GTH-q7 DZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.95736377876919 5.14900988266686E-01 2.40693792976430E-01 3.91491934421244E-01 1.94579618291814E-01 1.03302579489917E-01 - 1.54347371438383 -4.22981434715776E-01 4.84506053505602E-02 -5.31183852831214E-01 -2.06763688400425E-01 2.53080986425568E-01 - 0.40766941393095 -4.94589672987331E-01 -6.25944067103656E-01 -6.13505638411310E-01 -3.32691397032460E-01 9.52098239408987E-01 - 0.13062819821750 -5.57982735881729E-01 7.40211497966302E-01 -4.33807113141348E-01 8.99279702676011E-01 1.37067625261757E-01 - -####################################################################################### -# Ar -####################################################################################### - -Ar TZV2P-MOLOPT-PBE0-GTH-q8 TZV2P-MOLOPT-HYB-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 24.79366033395445 4.42955922763483E-04 -5.00565178100180E-03 -8.26224984781873E-02 4.05751513102667E-03 -1.05717247547586E-03 -7.90441489384020E-01 2.38852363803068E-02 -8.37321624194039E-01 -5.45551825821335E-02 - 2.35384476686511 3.51476622307734E-01 3.70278349197502E-01 -3.40487528383541E-02 2.27386015887707E-01 -2.01318193116917E-01 1.84524880647850E-02 -3.18396924124315E-01 -3.65429876902917E-01 2.60170368932469E-01 - 1.62385359805284 -2.87191261527383E-01 -1.67600421114139E-01 -9.27384801726040E-01 -4.04431890545135E-01 3.28221676612842E-01 -5.11195317506353E-01 7.60563551333857E-01 -8.61295263194128E-02 1.70511319099695E-01 - 0.45935238454792 -4.06593972662061E-01 -7.01973432111163E-01 3.30210137385910E-01 -5.45289630711261E-01 5.85717653666182E-01 3.35044836284637E-01 5.59389387843714E-01 2.92035404110159E-03 9.33220875383679E-01 - 0.14582958132812 -7.92884927627201E-01 5.84818165773138E-01 1.51436124720972E-01 -6.98121193560646E-01 -7.13214714298390E-01 3.58617147271510E-02 -8.17281551333394E-02 3.97399898027218E-01 -1.71347013367538E-01 - -Ar TZVP-MOLOPT-PBE0-GTH-q8 TZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 24.79366033395445 4.42955922763483E-04 -5.00565178100180E-03 -8.26224984781873E-02 4.05751513102667E-03 -1.05717247547586E-03 -7.90441489384020E-01 2.38852363803068E-02 - 2.35384476686511 3.51476622307734E-01 3.70278349197502E-01 -3.40487528383541E-02 2.27386015887707E-01 -2.01318193116917E-01 1.84524880647850E-02 -3.18396924124315E-01 - 1.62385359805284 -2.87191261527383E-01 -1.67600421114139E-01 -9.27384801726040E-01 -4.04431890545135E-01 3.28221676612842E-01 -5.11195317506353E-01 7.60563551333857E-01 - 0.45935238454792 -4.06593972662061E-01 -7.01973432111163E-01 3.30210137385910E-01 -5.45289630711261E-01 5.85717653666182E-01 3.35044836284637E-01 5.59389387843714E-01 - 0.14582958132812 -7.92884927627201E-01 5.84818165773138E-01 1.51436124720972E-01 -6.98121193560646E-01 -7.13214714298390E-01 3.58617147271510E-02 -8.17281551333394E-02 - -Ar DZVP-MOLOPT-PBE0-GTH-q8 DZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 24.79366033395445 4.42955922763483E-04 -5.00565178100180E-03 4.05751513102667E-03 -1.05717247547586E-03 2.38852363803068E-02 - 2.35384476686511 3.51476622307734E-01 3.70278349197502E-01 2.27386015887707E-01 -2.01318193116917E-01 -3.18396924124315E-01 - 1.62385359805284 -2.87191261527383E-01 -1.67600421114139E-01 -4.04431890545135E-01 3.28221676612842E-01 7.60563551333857E-01 - 0.45935238454792 -4.06593972662061E-01 -7.01973432111163E-01 -5.45289630711261E-01 5.85717653666182E-01 5.59389387843714E-01 - 0.14582958132812 -7.92884927627201E-01 5.84818165773138E-01 -6.98121193560646E-01 -7.13214714298390E-01 -8.17281551333394E-02 - -####################################################################################### -# K -####################################################################################### - -K TZV2P-MOLOPT-PBE0-GTH-q9 TZV2P-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 6 4 3 2 - 2.82679804589034 1.19206428205743E-02 -1.32372783298398E-01 1.15174431572424E-01 -7.83028354802373E-03 -2.04900165488723E-02 -3.39437122812754E-02 -1.30757889783380E-01 2.27796834288420E-04 2.19837089570744E-02 - 0.44287906077151 -1.22574455377808E-01 8.14839647058334E-01 -4.94810648752871E-01 -1.52147481712976E-01 2.76153862795859E-02 3.93419156192986E-01 -8.78524869027157E-01 3.01500135131628E-02 6.11589205878589E-02 - 0.32544855965972 4.50918770107482E-01 -2.68006742868527E-01 -2.02203248968727E-01 -4.36461338613813E-01 3.25517504377113E-01 -6.18048287673298E-01 -1.25509496930840E-01 -2.43216404438560E-01 -6.66073906791948E-01 - 0.25062529802058 -2.59422479587013E-01 -9.23518100663976E-02 -1.37571096087742E-01 7.63933658413760E-01 1.40938404269154E-01 5.81821758767276E-01 4.41515042465670E-01 5.88360638667225E-01 -2.81033999246745E-01 - 0.04240511901236 -6.25731055573120E-01 1.13815402210233E-01 5.60818871913709E-01 -3.73830370904839E-01 -9.03315243656544E-01 -2.64889678365102E-02 4.94529866073688E-03 7.70538400375059E-01 7.52429505989811E-03 - 0.01975216803512 5.68037223344218E-01 4.74555980889369E-01 6.06273457052076E-01 2.50893502696092E-01 2.38775712304111E-01 3.50524295376197E-01 1.95909733825241E-02 -6.24802531025914E-03 6.87811841941648E-01 - -K TZVP-MOLOPT-PBE0-GTH-q9 TZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 6 4 3 1 - 2.82679804589034 1.19206428205743E-02 -1.32372783298398E-01 1.15174431572424E-01 -7.83028354802373E-03 -2.04900165488723E-02 -3.39437122812754E-02 -1.30757889783380E-01 2.27796834288420E-04 - 0.44287906077151 -1.22574455377808E-01 8.14839647058334E-01 -4.94810648752871E-01 -1.52147481712976E-01 2.76153862795859E-02 3.93419156192986E-01 -8.78524869027157E-01 3.01500135131628E-02 - 0.32544855965972 4.50918770107482E-01 -2.68006742868527E-01 -2.02203248968727E-01 -4.36461338613813E-01 3.25517504377113E-01 -6.18048287673298E-01 -1.25509496930840E-01 -2.43216404438560E-01 - 0.25062529802058 -2.59422479587013E-01 -9.23518100663976E-02 -1.37571096087742E-01 7.63933658413760E-01 1.40938404269154E-01 5.81821758767276E-01 4.41515042465670E-01 5.88360638667225E-01 - 0.04240511901236 -6.25731055573120E-01 1.13815402210233E-01 5.60818871913709E-01 -3.73830370904839E-01 -9.03315243656544E-01 -2.64889678365102E-02 4.94529866073688E-03 7.70538400375059E-01 - 0.01975216803512 5.68037223344218E-01 4.74555980889369E-01 6.06273457052076E-01 2.50893502696092E-01 2.38775712304111E-01 3.50524295376197E-01 1.95909733825241E-02 -6.24802531025914E-03 - -K DZVP-MOLOPT-PBE0-GTH-q9 DZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 6 3 2 1 - 2.82679804589034 1.19206428205743E-02 -1.32372783298398E-01 1.15174431572424E-01 -2.04900165488723E-02 -3.39437122812754E-02 2.27796834288420E-04 - 0.44287906077151 -1.22574455377808E-01 8.14839647058334E-01 -4.94810648752871E-01 2.76153862795859E-02 3.93419156192986E-01 3.01500135131628E-02 - 0.32544855965972 4.50918770107482E-01 -2.68006742868527E-01 -2.02203248968727E-01 3.25517504377113E-01 -6.18048287673298E-01 -2.43216404438560E-01 - 0.25062529802058 -2.59422479587013E-01 -9.23518100663976E-02 -1.37571096087742E-01 1.40938404269154E-01 5.81821758767276E-01 5.88360638667225E-01 - 0.04240511901236 -6.25731055573120E-01 1.13815402210233E-01 5.60818871913709E-01 -9.03315243656544E-01 -2.64889678365102E-02 7.70538400375059E-01 - 0.01975216803512 5.68037223344218E-01 4.74555980889369E-01 6.06273457052076E-01 2.38775712304111E-01 3.50524295376197E-01 -6.24802531025914E-03 - -####################################################################################### -# Ca -####################################################################################### - -a TZV2P-MOLOPT-PBE0-GTH-q10 TZV2P-MOLOPT-HYB-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 5.37369579898269 -5.63224433951052E-02 5.40183492077031E-02 1.43233028202512E-01 5.01013036300523E-01 -8.33194398143376E-02 3.69465414928772E-02 1.10147821148874E-02 -1.13216281849095E-01 2.55036954230967E-01 - 3.61081839053295 1.28498853864408E-01 -2.76412371499832E-01 -5.08764587248028E-01 7.09216283424679E-01 4.72605934965437E-02 -4.53920586962521E-02 5.46553623413383E-02 2.80748109638147E-01 -3.21634854136124E-01 - 1.22377895144143 -8.43951348180217E-02 2.77629300692113E-01 4.13070844768619E-01 4.63267712976469E-01 6.14728249544125E-01 -3.11993790237499E-01 2.55279170140875E-01 3.55466548964507E-01 -3.54382163018620E-03 - 0.48268346752940 4.49498273451425E-01 5.99357316784500E-01 2.93714329691235E-01 1.25219534690779E-01 6.07657097416149E-01 -3.49457392038821E-01 -5.13853944307849E-02 4.77054414653302E-01 -3.32659298242414E-01 - 0.17394125201028 -7.73232009830120E-01 -1.02328586202840E-01 3.46318643740965E-01 1.21041427308629E-01 3.08645010985577E-01 2.85104270314088E-01 -8.86122847391022E-01 6.70210291773699E-01 5.52480202151033E-03 - 0.04989405706822 4.16241335384711E-01 -6.88403847672669E-01 5.86353699679527E-01 3.24078370565458E-02 3.85259127883154E-01 8.34163937802617E-01 3.79301795151703E-01 3.24412322957292E-01 8.49000519296171E-01 - -Ca TZVP-MOLOPT-PBE0-GTH-q10 TZVP-MOLOPT-HYB-GTH-q10 - 1 - 2 0 2 6 4 2 1 - 5.37369579898269 -5.63224433951052E-02 5.40183492077031E-02 1.43233028202512E-01 5.01013036300523E-01 -8.33194398143376E-02 3.69465414928772E-02 -1.13216281849095E-01 - 3.61081839053295 1.28498853864408E-01 -2.76412371499832E-01 -5.08764587248028E-01 7.09216283424679E-01 4.72605934965437E-02 -4.53920586962521E-02 2.80748109638147E-01 - 1.22377895144143 -8.43951348180217E-02 2.77629300692113E-01 4.13070844768619E-01 4.63267712976469E-01 6.14728249544125E-01 -3.11993790237499E-01 3.55466548964507E-01 - 0.48268346752940 4.49498273451425E-01 5.99357316784500E-01 2.93714329691235E-01 1.25219534690779E-01 6.07657097416149E-01 -3.49457392038821E-01 4.77054414653302E-01 - 0.17394125201028 -7.73232009830120E-01 -1.02328586202840E-01 3.46318643740965E-01 1.21041427308629E-01 3.08645010985577E-01 2.85104270314088E-01 6.70210291773699E-01 - 0.04989405706822 4.16241335384711E-01 -6.88403847672669E-01 5.86353699679527E-01 3.24078370565458E-02 3.85259127883154E-01 8.34163937802617E-01 3.24412322957292E-01 - -Ca DZVP-MOLOPT-PBE0-GTH-q10 DZVP-MOLOPT-HYB-GTH-q10 - 1 - 2 0 2 6 3 2 1 - 5.37369579898269 -5.63224433951052E-02 5.40183492077031E-02 1.43233028202512E-01 -8.33194398143376E-02 3.69465414928772E-02 -1.13216281849095E-01 - 3.61081839053295 1.28498853864408E-01 -2.76412371499832E-01 -5.08764587248028E-01 4.72605934965437E-02 -4.53920586962521E-02 2.80748109638147E-01 - 1.22377895144143 -8.43951348180217E-02 2.77629300692113E-01 4.13070844768619E-01 6.14728249544125E-01 -3.11993790237499E-01 3.55466548964507E-01 - 0.48268346752940 4.49498273451425E-01 5.99357316784500E-01 2.93714329691235E-01 6.07657097416149E-01 -3.49457392038821E-01 4.77054414653302E-01 - 0.17394125201028 -7.73232009830120E-01 -1.02328586202840E-01 3.46318643740965E-01 3.08645010985577E-01 2.85104270314088E-01 6.70210291773699E-01 - 0.04989405706822 4.16241335384711E-01 -6.88403847672669E-01 5.86353699679527E-01 3.85259127883154E-01 8.34163937802617E-01 3.24412322957292E-01 - -####################################################################################### -# Sc -####################################################################################### - -Sc TZV2P-MOLOPT-PBE0-GTH-q11 TZV2P-MOLOPT-HYB-GTH-q11 - 1 - 2 0 3 6 4 3 3 2 - 7.62614017754678 1.42678049409348E-02 8.89463098807490E-04 -8.10870552353129E-03 4.44921458967586E-02 -1.31921464172428E-01 3.52804384562607E-02 1.29562500016988E-02 9.12998904531772E-02 -1.95883631044223E-02 3.69380533100152E-02 1.20163182507690E-03 -7.87662734012407E-03 - 3.36653668814655 4.29376264168385E-01 3.58840466460281E-02 -2.34214871726042E-01 4.70438781041892E-01 1.03361841521694E-01 -3.43671967505839E-02 -2.23229737832427E-02 2.92970666834169E-01 -4.70255918988711E-02 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-1.52228537337769E-02 - 1.64241609525367 -7.16679860327343E-01 -3.40760205332708E-01 -1.28249419527346E-01 -1.11703194249655E-01 7.55388451278433E-01 -2.32554000150684E-01 1.18258286908639E-01 6.12200526721023E-01 -1.29358127001332E-01 1.50094062708417E-01 -6.82386871156759E-02 -5.54977267783267E-02 - 0.65702159921352 -2.67611484873848E-01 -4.88294553381110E-01 2.83599626611531E-01 6.52210410695879E-01 5.38545221837724E-01 -1.46312231534667E-01 -8.40948547252013E-02 6.34784326171659E-01 -6.69489321241779E-02 -1.50843678772361E-01 -6.26085836260132E-01 -4.44019977089270E-02 - 0.24845790525039 -2.87782968349641E-01 4.25227138438214E-01 -7.37517385438157E-01 3.93699311515921E-01 2.40467752315936E-01 7.63739481985721E-01 -5.87846128778272E-01 1.77517244139649E-01 9.27014021759934E-01 -3.04163700579198E-01 -7.73278728281672E-01 -3.46968023787344E-02 - 0.10343784906119 -4.22561598408323E-01 6.76191190296788E-01 5.96229679199464E-01 8.99161124965068E-02 1.31320596981609E-01 5.83254402465791E-01 7.95239092198335E-01 1.68625244879623E-02 3.27137105867828E-01 9.23455016822651E-01 -5.92443466229622E-02 9.96747262317513E-01 - -Cr TZVP-MOLOPT-PBE0-GTH-q14 TZVP-MOLOPT-HYB-GTH-q14 - 1 - 2 0 3 6 4 3 3 1 - 7.24502649656996 1.57501473648934E-01 2.10103695729405E-02 1.81224206652532E-02 3.18485947876296E-01 -1.59292008479250E-01 -3.19332846224469E-03 2.82760999968029E-02 2.80014135630494E-01 -6.27904019497091E-02 5.70775839405369E-02 6.79049742311113E-03 - 3.44649128992094 3.58566612279616E-01 8.34076187828346E-02 5.80791861521815E-02 5.45551667951881E-01 1.97265173434361E-01 -3.18979032390767E-02 -1.32367018217924E-02 3.34745786347429E-01 -9.20217274018935E-02 7.85835954933291E-02 -4.29419624635976E-02 - 1.64241609525367 -7.16679860327343E-01 -3.40760205332708E-01 -1.28249419527346E-01 -1.11703194249655E-01 7.55388451278433E-01 -2.32554000150684E-01 1.18258286908639E-01 6.12200526721023E-01 -1.29358127001332E-01 1.50094062708417E-01 -6.82386871156759E-02 - 0.65702159921352 -2.67611484873848E-01 -4.88294553381110E-01 2.83599626611531E-01 6.52210410695879E-01 5.38545221837724E-01 -1.46312231534667E-01 -8.40948547252013E-02 6.34784326171659E-01 -6.69489321241779E-02 -1.50843678772361E-01 -6.26085836260132E-01 - 0.24845790525039 -2.87782968349641E-01 4.25227138438214E-01 -7.37517385438157E-01 3.93699311515921E-01 2.40467752315936E-01 7.63739481985721E-01 -5.87846128778272E-01 1.77517244139649E-01 9.27014021759934E-01 -3.04163700579198E-01 -7.73278728281672E-01 - 0.10343784906119 -4.22561598408323E-01 6.76191190296788E-01 5.96229679199464E-01 8.99161124965068E-02 1.31320596981609E-01 5.83254402465791E-01 7.95239092198335E-01 1.68625244879623E-02 3.27137105867828E-01 9.23455016822651E-01 -5.92443466229622E-02 - -Cr DZVP-MOLOPT-PBE0-GTH-q14 DZVP-MOLOPT-HYB-GTH-q14 - 1 - 2 0 3 6 3 2 2 1 - 7.24502649656996 1.57501473648934E-01 2.10103695729405E-02 1.81224206652532E-02 -1.59292008479250E-01 -3.19332846224469E-03 2.80014135630494E-01 -6.27904019497091E-02 6.79049742311113E-03 - 3.44649128992094 3.58566612279616E-01 8.34076187828346E-02 5.80791861521815E-02 1.97265173434361E-01 -3.18979032390767E-02 3.34745786347429E-01 -9.20217274018935E-02 -4.29419624635976E-02 - 1.64241609525367 -7.16679860327343E-01 -3.40760205332708E-01 -1.28249419527346E-01 7.55388451278433E-01 -2.32554000150684E-01 6.12200526721023E-01 -1.29358127001332E-01 -6.82386871156759E-02 - 0.65702159921352 -2.67611484873848E-01 -4.88294553381110E-01 2.83599626611531E-01 5.38545221837724E-01 -1.46312231534667E-01 6.34784326171659E-01 -6.69489321241779E-02 -6.26085836260132E-01 - 0.24845790525039 -2.87782968349641E-01 4.25227138438214E-01 -7.37517385438157E-01 2.40467752315936E-01 7.63739481985721E-01 1.77517244139649E-01 9.27014021759934E-01 -7.73278728281672E-01 - 0.10343784906119 -4.22561598408323E-01 6.76191190296788E-01 5.96229679199464E-01 1.31320596981609E-01 5.83254402465791E-01 1.68625244879623E-02 3.27137105867828E-01 -5.92443466229622E-02 - -####################################################################################### -# Mn -####################################################################################### - -Mn TZV2P-MOLOPT-PBE0-GTH-q15 TZV2P-MOLOPT-HYB-GTH-q15 - 1 - 2 0 3 6 4 3 3 2 - 7.48569039680481 2.23066602150871E-01 7.01161082027061E-02 9.41454463741699E-02 3.72855359736882E-01 -1.47244010115029E-01 2.24742913298910E-02 4.18151172172461E-02 2.74613683689568E-01 -8.87712025034836E-02 1.09350508902563E-01 -1.25171079966729E-03 -7.04997812436423E-02 - 3.56047403098405 1.95744955477614E-01 9.67605747971004E-02 4.55049100805833E-02 9.79436613378292E-02 2.98290784735567E-01 -9.38739955131429E-02 -2.38908274688491E-02 3.89131719236572E-01 -9.45518871826318E-02 1.74751128323396E-01 -2.11324915126341E-02 -7.20005594928652E-02 - 1.60266090524572 -6.96700458737966E-01 -5.17353242327746E-01 -1.51242207361760E-02 -2.69900132652628E-01 7.13975696578927E-01 -4.06613338349521E-01 1.97485890416572E-01 6.10710341819561E-01 -2.34216556827434E-01 3.36516245001377E-01 -1.18103717898454E-01 -5.04804404504402E-01 - 0.62170395134037 -1.67485428862861E-01 -4.16610357931521E-01 2.91780386021560E-02 8.46370048550947E-01 4.81922968508253E-01 -5.40815364868769E-02 -2.83269355269653E-01 5.85265981335819E-01 6.05984579876268E-02 -3.18816631624524E-01 -7.63709480068666E-01 -4.60828544845126E-01 - 0.21561334250924 -4.14569662906150E-01 5.20150627272248E-01 -7.11375578667075E-01 2.16637282864354E-01 3.03892006467974E-01 6.90399844380072E-01 -5.54232381609538E-01 2.38053360595566E-01 7.82713704607238E-01 -3.89637769430019E-01 -6.08004054351793E-01 7.13743274971616E-01 - 0.06376947059465 -4.76040229309188E-01 5.23398394916211E-01 6.94212232802120E-01 1.23555116860179E-01 2.34479028381608E-01 5.88023311241201E-01 7.55820737319286E-01 -3.14807371141239E-02 5.58577928541510E-01 7.68634952520256E-01 -1.80782363039470E-01 -1.15003491942571E-01 - -Mn TZVP-MOLOPT-PBE0-GTH-q15 TZVP-MOLOPT-HYB-GTH-q15 - 1 - 2 0 3 6 4 3 3 1 - 7.48569039680481 2.23066602150871E-01 7.01161082027061E-02 9.41454463741699E-02 3.72855359736882E-01 -1.47244010115029E-01 2.24742913298910E-02 4.18151172172461E-02 2.74613683689568E-01 -8.87712025034836E-02 1.09350508902563E-01 -1.25171079966729E-03 - 3.56047403098405 1.95744955477614E-01 9.67605747971004E-02 4.55049100805833E-02 9.79436613378292E-02 2.98290784735567E-01 -9.38739955131429E-02 -2.38908274688491E-02 3.89131719236572E-01 -9.45518871826318E-02 1.74751128323396E-01 -2.11324915126341E-02 - 1.60266090524572 -6.96700458737966E-01 -5.17353242327746E-01 -1.51242207361760E-02 -2.69900132652628E-01 7.13975696578927E-01 -4.06613338349521E-01 1.97485890416572E-01 6.10710341819561E-01 -2.34216556827434E-01 3.36516245001377E-01 -1.18103717898454E-01 - 0.62170395134037 -1.67485428862861E-01 -4.16610357931521E-01 2.91780386021560E-02 8.46370048550947E-01 4.81922968508253E-01 -5.40815364868769E-02 -2.83269355269653E-01 5.85265981335819E-01 6.05984579876268E-02 -3.18816631624524E-01 -7.63709480068666E-01 - 0.21561334250924 -4.14569662906150E-01 5.20150627272248E-01 -7.11375578667075E-01 2.16637282864354E-01 3.03892006467974E-01 6.90399844380072E-01 -5.54232381609538E-01 2.38053360595566E-01 7.82713704607238E-01 -3.89637769430019E-01 -6.08004054351793E-01 - 0.06376947059465 -4.76040229309188E-01 5.23398394916211E-01 6.94212232802120E-01 1.23555116860179E-01 2.34479028381608E-01 5.88023311241201E-01 7.55820737319286E-01 -3.14807371141239E-02 5.58577928541510E-01 7.68634952520256E-01 -1.80782363039470E-01 - -Mn DZVP-MOLOPT-PBE0-GTH-q15 DZVP-MOLOPT-HYB-GTH-q15 - 1 - 2 0 3 6 3 2 2 1 - 7.48569039680481 2.23066602150871E-01 7.01161082027061E-02 9.41454463741699E-02 -1.47244010115029E-01 2.24742913298910E-02 2.74613683689568E-01 -8.87712025034836E-02 -1.25171079966729E-03 - 3.56047403098405 1.95744955477614E-01 9.67605747971004E-02 4.55049100805833E-02 2.98290784735567E-01 -9.38739955131429E-02 3.89131719236572E-01 -9.45518871826318E-02 -2.11324915126341E-02 - 1.60266090524572 -6.96700458737966E-01 -5.17353242327746E-01 -1.51242207361760E-02 7.13975696578927E-01 -4.06613338349521E-01 6.10710341819561E-01 -2.34216556827434E-01 -1.18103717898454E-01 - 0.62170395134037 -1.67485428862861E-01 -4.16610357931521E-01 2.91780386021560E-02 4.81922968508253E-01 -5.40815364868769E-02 5.85265981335819E-01 6.05984579876268E-02 -7.63709480068666E-01 - 0.21561334250924 -4.14569662906150E-01 5.20150627272248E-01 -7.11375578667075E-01 3.03892006467974E-01 6.90399844380072E-01 2.38053360595566E-01 7.82713704607238E-01 -6.08004054351793E-01 - 0.06376947059465 -4.76040229309188E-01 5.23398394916211E-01 6.94212232802120E-01 2.34479028381608E-01 5.88023311241201E-01 -3.14807371141239E-02 5.58577928541510E-01 -1.80782363039470E-01 - -####################################################################################### -# Fe -####################################################################################### - -Fe TZV2P-MOLOPT-PBE0-GTH-q16 TZV2P-MOLOPT-HYB-GTH-q16 - 1 - 2 0 3 6 4 3 3 2 - 8.08352107321801 -2.53964012068875E-01 -3.46651992751358E-02 -7.78442459836197E-02 5.61668552974101E-01 -1.23840346825641E-01 -2.37830666021046E-03 2.29304478545516E-02 1.85820134199482E-01 -9.66918400846285E-02 1.99094455156978E-02 2.68212719125387E-02 -6.68285220531618E-03 - 4.89931905261408 -2.30834221746827E-01 1.09933467886688E-02 -4.68416371513600E-02 2.91685892761150E-01 2.00561530505190E-01 -1.52479719896912E-02 3.62288610801471E-03 3.15332421965170E-01 -1.97320852276920E-01 1.93763541398019E-01 -5.25335826394357E-02 -3.03591778187147E-02 - 2.21635526490853 6.40299555609501E-01 -6.89785289646336E-02 1.40876836981990E-01 -3.62346252287915E-01 7.42585725788079E-01 -9.66345864561239E-02 1.77163730382550E-01 5.20339419491268E-01 -3.43821741589024E-01 2.14195431606484E-01 1.28390562880417E-02 -2.12272481397196E-01 - 0.88422474121805 5.86578477901903E-01 -4.64348848901405E-01 -7.53473024958191E-02 5.91565127263373E-01 6.03455546940627E-01 -1.15583964034949E-01 -7.54056957437866E-02 5.91905279300906E-01 -2.39250802729869E-01 -6.98122997371361E-02 -3.92767493307928E-01 -2.23796706674837E-01 - 0.30535762473600 2.03405168170453E-01 6.27941921862893E-01 6.67941524372825E-01 3.30676807937037E-01 1.47791649832636E-01 4.90094503921892E-01 -8.47637287067764E-01 4.75022260286211E-01 6.79645770472349E-01 -5.18399328945899E-01 -8.21365466598136E-01 -3.37401660344644E-01 - 0.09859010040218 2.94595228329533E-01 6.19668074148210E-01 -7.21163473300806E-01 9.41090798778395E-02 8.36905725972062E-02 8.58412094620997E-01 4.93861410231832E-01 1.38871244235268E-01 5.60662518276912E-01 8.01603392979921E-01 -4.09204676393519E-01 8.88847122472827E-01 - -Fe TZVP-MOLOPT-PBE0-GTH-q16 TZVP-MOLOPT-HYB-GTH-q16 - 1 - 2 0 3 6 4 3 3 1 - 8.08352107321801 -2.53964012068875E-01 -3.46651992751358E-02 -7.78442459836197E-02 5.61668552974101E-01 -1.23840346825641E-01 -2.37830666021046E-03 2.29304478545516E-02 1.85820134199482E-01 -9.66918400846285E-02 1.99094455156978E-02 2.68212719125387E-02 - 4.89931905261408 -2.30834221746827E-01 1.09933467886688E-02 -4.68416371513600E-02 2.91685892761150E-01 2.00561530505190E-01 -1.52479719896912E-02 3.62288610801471E-03 3.15332421965170E-01 -1.97320852276920E-01 1.93763541398019E-01 -5.25335826394357E-02 - 2.21635526490853 6.40299555609501E-01 -6.89785289646336E-02 1.40876836981990E-01 -3.62346252287915E-01 7.42585725788079E-01 -9.66345864561239E-02 1.77163730382550E-01 5.20339419491268E-01 -3.43821741589024E-01 2.14195431606484E-01 1.28390562880417E-02 - 0.88422474121805 5.86578477901903E-01 -4.64348848901405E-01 -7.53473024958191E-02 5.91565127263373E-01 6.03455546940627E-01 -1.15583964034949E-01 -7.54056957437866E-02 5.91905279300906E-01 -2.39250802729869E-01 -6.98122997371361E-02 -3.92767493307928E-01 - 0.30535762473600 2.03405168170453E-01 6.27941921862893E-01 6.67941524372825E-01 3.30676807937037E-01 1.47791649832636E-01 4.90094503921892E-01 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1.00583223616755 2.68953381863344E-01 -5.18747426186619E-01 -5.70465134966056E-01 5.34320110272396E-03 -2.42660593848431E-01 -6.49001308580938E-02 4.99525625478796E-01 -2.21656636590744E-01 9.36286554037639E-02 1.06601179445883E-01 - 0.37930939334260 -7.36956513819882E-02 4.37580754610151E-01 3.13341480703193E-01 5.78366329282166E-02 5.68991669949210E-01 7.29615419434957E-01 2.55831124819654E-01 7.37806834518168E-01 -2.22676962228073E-01 7.59700139707791E-01 - 0.14410888504342 -7.29828122549166E-01 3.17135149698515E-01 -6.01017395565173E-01 -2.25339279253717E-01 7.71852963560717E-01 -5.19911829435142E-01 6.05755262173457E-02 4.60575322975473E-01 -3.93394816771207E-01 5.80957113686212E-01 - 0.05295083876420 -6.23818375434037E-01 -6.50493074933945E-01 4.13277107806035E-01 -9.72428992153023E-01 -1.46102291313740E-01 1.57249816467969E-01 -4.94717425080859E-03 4.21542134434154E-01 8.85138231765739E-01 2.71916933826213E-01 - -Zn DZVP-MOLOPT-PBE0-GTH-q12 DZVP-MOLOPT-HYB-GTH-q12 - 1 - 2 0 3 6 2 2 2 1 - 6.05107638357362 -4.46300969394904E-05 -2.26489880639204E-02 3.62921188279746E-03 1.48259846891018E-03 5.34785793089416E-01 -5.92424241194431E-02 -8.92651038498114E-05 - 2.64576045788914 -2.08464233624631E-02 1.23269098511881E-01 -1.47399918685301E-02 -1.61009545906706E-02 6.28756607650112E-01 -1.14770842729106E-01 6.47236095932085E-03 - 1.00583223616755 2.68953381863344E-01 -5.18747426186619E-01 5.34320110272396E-03 -2.42660593848431E-01 4.99525625478796E-01 -2.21656636590744E-01 1.06601179445883E-01 - 0.37930939334260 -7.36956513819882E-02 4.37580754610151E-01 5.78366329282166E-02 5.68991669949210E-01 2.55831124819654E-01 7.37806834518168E-01 7.59700139707791E-01 - 0.14410888504342 -7.29828122549166E-01 3.17135149698515E-01 -2.25339279253717E-01 7.71852963560717E-01 6.05755262173457E-02 4.60575322975473E-01 5.80957113686212E-01 - 0.05295083876420 -6.23818375434037E-01 -6.50493074933945E-01 -9.72428992153023E-01 -1.46102291313740E-01 -4.94717425080859E-03 4.21542134434154E-01 2.71916933826213E-01 - -####################################################################################### -# Ga -####################################################################################### - -Ga TZV2P-MOLOPT-PBE0-GTH-q13 TZV2P-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 6.93154002995860 -5.00241310626182E-03 2.52172039502921E-03 -2.76756504149114E-02 -3.65539404134048E-03 1.90099427458175E-03 8.02687051620287E-03 -4.90495017955247E-01 -1.64516797331696E-01 1.24434450337238E-02 -2.90124120792499E-03 -4.56193338469716E-03 - 3.02627682024122 -1.83650008041960E-02 -3.76071559360489E-02 1.49773742145267E-01 3.42926539588386E-02 -1.36227009585906E-02 -6.61387624742317E-02 -6.22249219694481E-01 -2.46926984614553E-01 6.29678035270196E-02 1.21308015159482E-02 3.43861030439370E-02 - 1.10720682893757 4.23467774566614E-01 3.00402782816629E-01 -5.75755766986108E-01 2.22338226768509E-01 -6.16846202337443E-02 -5.53959644582675E-01 -4.54968450547828E-01 -2.52355881639118E-01 5.80508470762009E-02 7.93752506922427E-02 1.65182433463623E-01 - 0.40390898445282 -2.69261005277802E-01 -3.50614893387881E-01 4.41667788486723E-01 -5.97724330595079E-01 2.12494795300389E-01 5.33511910277351E-01 -3.62700187421824E-01 6.17902464936150E-01 -3.54065663138345E-01 9.18145548848955E-01 3.30547880519039E-01 - 0.16236811659466 -8.27363225351000E-01 -7.76693763461338E-04 -5.55858073700089E-01 -7.68978822453104E-01 -2.17999095365977E-01 -5.67495843214602E-01 -1.59552425585433E-01 5.69798071065830E-01 -1.65119000396501E-01 3.86110111228900E-01 -8.56688216570518E-01 - 0.06049344226772 -2.51557847990781E-01 8.86231405506530E-01 3.75843781158911E-01 2.78129489554794E-02 -9.50435780184985E-01 2.86362454152580E-01 -9.06413398553782E-02 3.76569380994417E-01 9.16451601255012E-01 3.83631224906829E-02 3.58238672716777E-01 - -Ga TZVP-MOLOPT-PBE0-GTH-q13 TZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 6.93154002995860 -5.00241310626182E-03 2.52172039502921E-03 -2.76756504149114E-02 -3.65539404134048E-03 1.90099427458175E-03 8.02687051620287E-03 -4.90495017955247E-01 -1.64516797331696E-01 1.24434450337238E-02 -2.90124120792499E-03 - 3.02627682024122 -1.83650008041960E-02 -3.76071559360489E-02 1.49773742145267E-01 3.42926539588386E-02 -1.36227009585906E-02 -6.61387624742317E-02 -6.22249219694481E-01 -2.46926984614553E-01 6.29678035270196E-02 1.21308015159482E-02 - 1.10720682893757 4.23467774566614E-01 3.00402782816629E-01 -5.75755766986108E-01 2.22338226768509E-01 -6.16846202337443E-02 -5.53959644582675E-01 -4.54968450547828E-01 -2.52355881639118E-01 5.80508470762009E-02 7.93752506922427E-02 - 0.40390898445282 -2.69261005277802E-01 -3.50614893387881E-01 4.41667788486723E-01 -5.97724330595079E-01 2.12494795300389E-01 5.33511910277351E-01 -3.62700187421824E-01 6.17902464936150E-01 -3.54065663138345E-01 9.18145548848955E-01 - 0.16236811659466 -8.27363225351000E-01 -7.76693763461338E-04 -5.55858073700089E-01 -7.68978822453104E-01 -2.17999095365977E-01 -5.67495843214602E-01 -1.59552425585433E-01 5.69798071065830E-01 -1.65119000396501E-01 3.86110111228900E-01 - 0.06049344226772 -2.51557847990781E-01 8.86231405506530E-01 3.75843781158911E-01 2.78129489554794E-02 -9.50435780184985E-01 2.86362454152580E-01 -9.06413398553782E-02 3.76569380994417E-01 9.16451601255012E-01 3.83631224906829E-02 - -Ga DZVP-MOLOPT-PBE0-GTH-q13 DZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 6.93154002995860 -5.00241310626182E-03 2.52172039502921E-03 -3.65539404134048E-03 1.90099427458175E-03 -4.90495017955247E-01 -1.64516797331696E-01 -2.90124120792499E-03 - 3.02627682024122 -1.83650008041960E-02 -3.76071559360489E-02 3.42926539588386E-02 -1.36227009585906E-02 -6.22249219694481E-01 -2.46926984614553E-01 1.21308015159482E-02 - 1.10720682893757 4.23467774566614E-01 3.00402782816629E-01 2.22338226768509E-01 -6.16846202337443E-02 -4.54968450547828E-01 -2.52355881639118E-01 7.93752506922427E-02 - 0.40390898445282 -2.69261005277802E-01 -3.50614893387881E-01 -5.97724330595079E-01 2.12494795300389E-01 -3.62700187421824E-01 6.17902464936150E-01 9.18145548848955E-01 - 0.16236811659466 -8.27363225351000E-01 -7.76693763461338E-04 -7.68978822453104E-01 -2.17999095365977E-01 -1.59552425585433E-01 5.69798071065830E-01 3.86110111228900E-01 - 0.06049344226772 -2.51557847990781E-01 8.86231405506530E-01 2.78129489554794E-02 -9.50435780184985E-01 -9.06413398553782E-02 3.76569380994417E-01 3.83631224906829E-02 - -####################################################################################### -# Ge -####################################################################################### - -Ge TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 2.48056097542309 -2.04231973704626E-01 1.21515283405927E-01 -1.42915581100669E-01 2.59030170722879E-02 -3.10158008028939E-02 -8.84938511862437E-01 -1.50294255424078E-01 -3.49311370349080E-02 -2.95437704280863E-01 - 1.67790085056403 5.02955284280550E-01 -2.82123233343469E-01 7.75195352819463E-01 7.70703734964564E-02 8.18937406565779E-03 4.64477644099080E-01 2.31723780929775E-01 4.97870048060196E-02 4.17688465199341E-01 - 0.28835417023733 -6.55601481723509E-01 4.26732851706485E-01 6.14572384247554E-01 -9.80912668930420E-01 1.76959344515435E-01 7.17243238621460E-03 9.46952738579671E-01 -1.87821727380222E-01 8.58342649578758E-01 - 0.08435423678050 -5.24892350956768E-01 -8.50611303934444E-01 3.07910078763807E-02 -1.76633878877947E-01 -9.83695249882623E-01 3.30591071949608E-02 1.64305316513475E-01 9.80318350609537E-01 3.87402225443944E-02 - -Ge TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 2.48056097542309 -2.04231973704626E-01 1.21515283405927E-01 -1.42915581100669E-01 2.59030170722879E-02 -3.10158008028939E-02 -8.84938511862437E-01 -1.50294255424078E-01 - 1.67790085056403 5.02955284280550E-01 -2.82123233343469E-01 7.75195352819463E-01 7.70703734964564E-02 8.18937406565779E-03 4.64477644099080E-01 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-####################################################################################### -# As -####################################################################################### - -As TZV2P-MOLOPT-PBE0-GTH-q5 TZV2P-MOLOPT-HYB-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 1.11951779332153 6.79495627001858E-01 1.64308254920376E-01 9.40381699899292E-02 4.49783004612814E-01 -2.87758627322148E-01 -7.64405205657272E-01 -1.42605284371972E-01 6.62424357432677E-02 -2.85045285956542E-01 - 0.94226569732698 -5.20770630697289E-01 -1.46491391121093E-01 -5.79010137643546E-01 -5.03055142605086E-01 3.05902509128260E-01 -2.93052047331041E-02 2.79065546208894E-01 -8.69497587896794E-01 5.01795166171439E-01 - 0.25388268518287 -3.66237054921072E-01 -3.80924394432562E-01 7.79686969684999E-01 -5.41578704073136E-01 2.76891653160516E-01 -6.42938673717795E-01 9.28168914302517E-01 1.72546853109657E-01 8.16670395164480E-01 - 0.08699266424553 3.64628664110817E-01 -8.98019863599137E-01 -2.19071477820301E-01 -5.01321533104762E-01 -8.64262483115369E-01 3.81542707651186E-02 2.00720253862952E-01 4.58054000998147E-01 -5.11686255099138E-04 - -As TZVP-MOLOPT-PBE0-GTH-q5 TZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 1.11951779332153 6.79495627001858E-01 1.64308254920376E-01 9.40381699899292E-02 4.49783004612814E-01 -2.87758627322148E-01 -7.64405205657272E-01 -1.42605284371972E-01 - 0.94226569732698 -5.20770630697289E-01 -1.46491391121093E-01 -5.79010137643546E-01 -5.03055142605086E-01 3.05902509128260E-01 -2.93052047331041E-02 2.79065546208894E-01 - 0.25388268518287 -3.66237054921072E-01 -3.80924394432562E-01 7.79686969684999E-01 -5.41578704073136E-01 2.76891653160516E-01 -6.42938673717795E-01 9.28168914302517E-01 - 0.08699266424553 3.64628664110817E-01 -8.98019863599137E-01 -2.19071477820301E-01 -5.01321533104762E-01 -8.64262483115369E-01 3.81542707651186E-02 2.00720253862952E-01 - -As DZVP-MOLOPT-PBE0-GTH-q5 DZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 1.11951779332153 6.79495627001858E-01 1.64308254920376E-01 4.49783004612814E-01 -2.87758627322148E-01 -1.42605284371972E-01 - 0.94226569732698 -5.20770630697289E-01 -1.46491391121093E-01 -5.03055142605086E-01 3.05902509128260E-01 2.79065546208894E-01 - 0.25388268518287 -3.66237054921072E-01 -3.80924394432562E-01 -5.41578704073136E-01 2.76891653160516E-01 9.28168914302517E-01 - 0.08699266424553 3.64628664110817E-01 -8.98019863599137E-01 -5.01321533104762E-01 -8.64262483115369E-01 2.00720253862952E-01 - -####################################################################################### -# Se -####################################################################################### - -Se TZV2P-MOLOPT-PBE0-GTH-q6 TZV2P-MOLOPT-HYB-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.29747980207246 6.94163266098986E-01 1.51594051764359E-01 -2.90795684096459E-01 6.69936412297103E-01 -5.05332170494933E-02 -3.20084355129157E-01 5.83429060208610E-01 1.23740676285018E-01 -2.64617638104987E-03 - 1.20841738836253 -6.18602554947097E-01 8.55911699523471E-02 -7.08688069196129E-01 -6.84828815076346E-01 7.68604664171275E-02 6.13049594196535E-02 -6.69046822990725E-01 1.55765241362640E-02 2.39985159997313E-01 - 0.29876566351451 -2.85709369701934E-01 -5.04026706747514E-01 4.90166767680689E-01 -2.59776012099532E-01 1.28114603017358E-01 -9.40013934807459E-01 -4.48902440597518E-01 -8.77050559476904E-02 9.70039245713683E-01 - 0.09781974294182 -2.32031021797163E-01 8.45961272152046E-01 4.15855300016004E-01 1.21289410326197E-01 9.87484435913030E-01 1.00804314986533E-01 -1.02340017469740E-01 9.88308372973522E-01 3.77356927437816E-02 - -Se TZVP-MOLOPT-PBE0-GTH-q6 TZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.29747980207246 6.94163266098986E-01 1.51594051764359E-01 -2.90795684096459E-01 6.69936412297103E-01 -5.05332170494933E-02 -3.20084355129157E-01 5.83429060208610E-01 - 1.20841738836253 -6.18602554947097E-01 8.55911699523471E-02 -7.08688069196129E-01 -6.84828815076346E-01 7.68604664171275E-02 6.13049594196535E-02 -6.69046822990725E-01 - 0.29876566351451 -2.85709369701934E-01 -5.04026706747514E-01 4.90166767680689E-01 -2.59776012099532E-01 1.28114603017358E-01 -9.40013934807459E-01 -4.48902440597518E-01 - 0.09781974294182 -2.32031021797163E-01 8.45961272152046E-01 4.15855300016004E-01 1.21289410326197E-01 9.87484435913030E-01 1.00804314986533E-01 -1.02340017469740E-01 - -Se DZVP-MOLOPT-PBE0-GTH-q6 DZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.29747980207246 6.94163266098986E-01 1.51594051764359E-01 6.69936412297103E-01 -5.05332170494933E-02 5.83429060208610E-01 - 1.20841738836253 -6.18602554947097E-01 8.55911699523471E-02 -6.84828815076346E-01 7.68604664171275E-02 -6.69046822990725E-01 - 0.29876566351451 -2.85709369701934E-01 -5.04026706747514E-01 -2.59776012099532E-01 1.28114603017358E-01 -4.48902440597518E-01 - 0.09781974294182 -2.32031021797163E-01 8.45961272152046E-01 1.21289410326197E-01 9.87484435913030E-01 -1.02340017469740E-01 - -####################################################################################### -# Br -####################################################################################### - -Br TZV2P-MOLOPT-PBE0-GTH-q7 TZV2P-MOLOPT-HYB-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 1.67989787752394 4.82866846141120E-01 -2.42967012049220E-01 3.43718676017183E-01 5.10318497225948E-01 3.32034291816289E-01 -2.14766731320356E-01 3.51161988066491E-01 4.85933299989009E-01 -1.21572161216315E-01 - 1.51161614883035 -2.13596369113406E-01 5.43274774408791E-01 -5.81602231192519E-01 -5.20240354893299E-01 -3.01163276398007E-01 -7.53330346835932E-01 -4.15289997448788E-01 -6.78387596101461E-01 1.91547966406752E-01 - 0.38650826607905 -7.30799532144727E-01 -6.21157651217750E-01 -3.87479741943416E-02 -3.87983760308476E-01 -3.53508205252181E-01 6.16904313394043E-01 -8.21317502691581E-01 5.51051248106761E-01 9.72972702572290E-01 - 0.12390551127685 -4.32606338160164E-01 5.09885009468408E-01 7.36270949396153E-01 -5.64263773661255E-01 8.21027319171935E-01 7.61426803432144E-02 -1.72212182869393E-01 -1.27254762326674E-03 4.30546888480862E-02 - -Br TZVP-MOLOPT-PBE0-GTH-q7 TZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 1.67989787752394 4.82866846141120E-01 -2.42967012049220E-01 3.43718676017183E-01 5.10318497225948E-01 3.32034291816289E-01 -2.14766731320356E-01 3.51161988066491E-01 - 1.51161614883035 -2.13596369113406E-01 5.43274774408791E-01 -5.81602231192519E-01 -5.20240354893299E-01 -3.01163276398007E-01 -7.53330346835932E-01 -4.15289997448788E-01 - 0.38650826607905 -7.30799532144727E-01 -6.21157651217750E-01 -3.87479741943416E-02 -3.87983760308476E-01 -3.53508205252181E-01 6.16904313394043E-01 -8.21317502691581E-01 - 0.12390551127685 -4.32606338160164E-01 5.09885009468408E-01 7.36270949396153E-01 -5.64263773661255E-01 8.21027319171935E-01 7.61426803432144E-02 -1.72212182869393E-01 - -Br DZVP-MOLOPT-PBE0-GTH-q7 DZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 1.67989787752394 4.82866846141120E-01 -2.42967012049220E-01 5.10318497225948E-01 3.32034291816289E-01 3.51161988066491E-01 - 1.51161614883035 -2.13596369113406E-01 5.43274774408791E-01 -5.20240354893299E-01 -3.01163276398007E-01 -4.15289997448788E-01 - 0.38650826607905 -7.30799532144727E-01 -6.21157651217750E-01 -3.87983760308476E-01 -3.53508205252181E-01 -8.21317502691581E-01 - 0.12390551127685 -4.32606338160164E-01 5.09885009468408E-01 -5.64263773661255E-01 8.21027319171935E-01 -1.72212182869393E-01 - -####################################################################################### -# Kr -####################################################################################### - -Kr TZV2P-MOLOPT-PBE0-GTH-q8 TZV2P-MOLOPT-HYB-GTH-q8 - 1 - 2 0 3 4 3 3 2 1 - 1.87328563257118 2.47665176754457E-01 2.20320032207759E-01 8.65382570560913E-01 5.95444465927544E-01 -1.14172232681210E-01 7.52060842558818E-01 -5.70745356515402E-01 -4.15915240901847E-01 -4.07954645720122E-03 - 1.70140828088583 -4.13555664229157E-02 9.70343595948216E-02 3.85255186096194E-01 -5.69039872107056E-01 2.86920118338074E-01 6.41080965681951E-01 -2.96545649390920E-01 -2.69314245612320E-01 -9.28025392549605E-02 - 0.43947493210539 -5.26092275443562E-01 -7.85153201380743E-01 3.18175244669069E-01 -5.38732873193532E-01 -6.55849561480228E-01 1.52999426524422E-01 -6.74329164945674E-01 7.26546366569890E-01 9.94593049222091E-01 - 0.13994547791684 -8.12513750694496E-01 5.70594310195576E-01 3.81570679579984E-02 -1.77218518471656E-01 6.88841708728243E-01 3.29545341593702E-03 3.62754177297924E-01 4.76040677589548E-01 -4.64296505224695E-02 - -Kr TZVP-MOLOPT-PBE0-GTH-q8 TZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 4 3 3 1 - 1.87328563257118 2.47665176754457E-01 2.20320032207759E-01 8.65382570560913E-01 5.95444465927544E-01 -1.14172232681210E-01 7.52060842558818E-01 -5.70745356515402E-01 - 1.70140828088583 -4.13555664229157E-02 9.70343595948216E-02 3.85255186096194E-01 -5.69039872107056E-01 2.86920118338074E-01 6.41080965681951E-01 -2.96545649390920E-01 - 0.43947493210539 -5.26092275443562E-01 -7.85153201380743E-01 3.18175244669069E-01 -5.38732873193532E-01 -6.55849561480228E-01 1.52999426524422E-01 -6.74329164945674E-01 - 0.13994547791684 -8.12513750694496E-01 5.70594310195576E-01 3.81570679579984E-02 -1.77218518471656E-01 6.88841708728243E-01 3.29545341593702E-03 3.62754177297924E-01 - -Kr DZVP-MOLOPT-PBE0-GTH-q8 DZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 4 2 2 1 - 1.87328563257118 2.47665176754457E-01 2.20320032207759E-01 5.95444465927544E-01 -1.14172232681210E-01 -5.70745356515402E-01 - 1.70140828088583 -4.13555664229157E-02 9.70343595948216E-02 -5.69039872107056E-01 2.86920118338074E-01 -2.96545649390920E-01 - 0.43947493210539 -5.26092275443562E-01 -7.85153201380743E-01 -5.38732873193532E-01 -6.55849561480228E-01 -6.74329164945674E-01 - 0.13994547791684 -8.12513750694496E-01 5.70594310195576E-01 -1.77218518471656E-01 6.88841708728243E-01 3.62754177297924E-01 - -####################################################################################### -# Rb -####################################################################################### - -Rb TZV2P-MOLOPT-PBE0-GTH-q9 TZV2P-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 7 4 3 2 - 6.80242030443791 -4.35476607032782E-02 5.42813639130990E-02 -8.22039129649984E-05 2.67547811557133E-02 1.05203823999555E-02 5.73770051144557E-02 2.91906749410032E-02 2.41254974682416E-02 9.19664209771706E-02 - 2.42994706487417 3.37455953718780E-01 -3.70430151660054E-01 -1.44925841700889E-02 -5.88090725699263E-02 -4.77369282111953E-02 -2.65436346196503E-01 -2.85377616028063E-01 -6.16442046311241E-02 -1.88273546238746E-01 - 1.29362810539639 -3.23788153543801E-02 8.95798882748120E-02 1.47396297457243E-02 5.89953165618339E-01 4.95104500783006E-02 2.86629877673230E-01 8.40160793471820E-01 1.32848994516065E-01 2.03323991007953E-01 - 0.49375612715060 -7.60250155425526E-01 2.97714354411769E-01 1.54814981430142E-01 -3.50007876041005E-01 2.83211420522012E-01 7.40349775964791E-01 -4.45445712731385E-01 3.94358695033574E-01 -3.63971792811014E-01 - 0.18894858311507 -2.11633765748182E-01 2.63172545894120E-01 -8.77060785962030E-02 6.93415404610648E-01 2.07666484049901E-02 4.76550035755546E-01 5.67797879277589E-02 7.16316801138322E-01 7.14257746917053E-02 - 0.04965169714526 2.75015372234457E-01 6.06254214383078E-01 -7.00215466356088E-01 -2.03822042635442E-01 3.56081601927380E-02 3.66637932351630E-02 7.27803772729920E-02 5.56109531461068E-01 1.06985839862977E-01 - 0.03289882717270 4.29855892443872E-01 5.71290365485944E-01 6.91094036683385E-01 -5.39173009293696E-02 -9.55641836202130E-01 2.59870693889974E-01 -6.99610695711381E-02 -9.09649052692742E-03 8.75060870280676E-01 - -Rb TZVP-MOLOPT-PBE0-GTH-q9 TZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 7 4 3 1 - 6.80242030443791 -4.35476607032782E-02 5.42813639130990E-02 -8.22039129649984E-05 2.67547811557133E-02 1.05203823999555E-02 5.73770051144557E-02 2.91906749410032E-02 2.41254974682416E-02 - 2.42994706487417 3.37455953718780E-01 -3.70430151660054E-01 -1.44925841700889E-02 -5.88090725699263E-02 -4.77369282111953E-02 -2.65436346196503E-01 -2.85377616028063E-01 -6.16442046311241E-02 - 1.29362810539639 -3.23788153543801E-02 8.95798882748120E-02 1.47396297457243E-02 5.89953165618339E-01 4.95104500783006E-02 2.86629877673230E-01 8.40160793471820E-01 1.32848994516065E-01 - 0.49375612715060 -7.60250155425526E-01 2.97714354411769E-01 1.54814981430142E-01 -3.50007876041005E-01 2.83211420522012E-01 7.40349775964791E-01 -4.45445712731385E-01 3.94358695033574E-01 - 0.18894858311507 -2.11633765748182E-01 2.63172545894120E-01 -8.77060785962030E-02 6.93415404610648E-01 2.07666484049901E-02 4.76550035755546E-01 5.67797879277589E-02 7.16316801138322E-01 - 0.04965169714526 2.75015372234457E-01 6.06254214383078E-01 -7.00215466356088E-01 -2.03822042635442E-01 3.56081601927380E-02 3.66637932351630E-02 7.27803772729920E-02 5.56109531461068E-01 - 0.03289882717270 4.29855892443872E-01 5.71290365485944E-01 6.91094036683385E-01 -5.39173009293696E-02 -9.55641836202130E-01 2.59870693889974E-01 -6.99610695711381E-02 -9.09649052692742E-03 - -Rb DZVP-MOLOPT-PBE0-GTH-q9 DZVP-MOLOPT-HYB-GTH-q9 - 1 - 2 0 2 7 3 2 1 - 6.80242030443791 -4.35476607032782E-02 5.42813639130990E-02 -8.22039129649984E-05 1.05203823999555E-02 5.73770051144557E-02 2.41254974682416E-02 - 2.42994706487417 3.37455953718780E-01 -3.70430151660054E-01 -1.44925841700889E-02 -4.77369282111953E-02 -2.65436346196503E-01 -6.16442046311241E-02 - 1.29362810539639 -3.23788153543801E-02 8.95798882748120E-02 1.47396297457243E-02 4.95104500783006E-02 2.86629877673230E-01 1.32848994516065E-01 - 0.49375612715060 -7.60250155425526E-01 2.97714354411769E-01 1.54814981430142E-01 2.83211420522012E-01 7.40349775964791E-01 3.94358695033574E-01 - 0.18894858311507 -2.11633765748182E-01 2.63172545894120E-01 -8.77060785962030E-02 2.07666484049901E-02 4.76550035755546E-01 7.16316801138322E-01 - 0.04965169714526 2.75015372234457E-01 6.06254214383078E-01 -7.00215466356088E-01 3.56081601927380E-02 3.66637932351630E-02 5.56109531461068E-01 - 0.03289882717270 4.29855892443872E-01 5.71290365485944E-01 6.91094036683385E-01 -9.55641836202130E-01 2.59870693889974E-01 -9.09649052692742E-03 - -####################################################################################### -# Sr -####################################################################################### - -Sr TZV2P-MOLOPT-PBE0-GTH-q10 TZV2P-MOLOPT-HYB-GTH-q10 - 1 - 2 0 2 6 4 3 2 - 13.05134186108306 4.44230898724476E-03 2.50134433841512E-02 -1.56021816591032E-02 -5.54077568309809E-02 2.41905557961500E-02 -9.94308534356165E-03 1.83103872679295E-02 1.37596541437457E-03 3.91305118085882E-03 - 2.15364697059424 4.02333973630721E-03 -4.59931233807655E-01 3.67113867846898E-01 7.93489135243464E-01 -2.23217294278632E-01 9.52938395619319E-02 -4.92245352835527E-02 -1.51009650314561E-02 -4.21827086980289E-02 - 0.39589528496353 -4.45514772601452E-01 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8.64499653381291E-01 - -In TZVP-MOLOPT-PBE0-GTH-q13 TZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 2.95997851043598 -2.53386723185024E-02 -3.20749920184480E-02 -9.22454076082890E-03 1.27771058007553E-03 1.64697815884906E-02 2.07525945140968E-01 4.11472870683925E-01 -1.34459268106978E-01 5.62711613029975E-03 -6.67647541766784E-03 - 1.55778137440546 5.14023975678161E-02 -3.60060791837738E-02 1.70958829177090E-01 1.25194914554787E-02 -1.03555171271875E-02 -4.35518763718240E-01 6.10261282342313E-01 -2.29474614204848E-01 9.38599423522395E-02 5.18685447632335E-02 - 0.74858118898471 1.56233387833097E-01 6.13253374945129E-01 -4.82279364139088E-01 -1.96597877091812E-01 -3.28153964879117E-01 -4.01802122773100E-01 4.87733512092177E-01 -3.42729541424694E-01 1.61670865773247E-01 1.18122835092639E-01 - 0.32974324204068 5.59216824366825E-03 -5.75126253861582E-01 2.27659044049573E-01 2.59140522418944E-01 5.91952719968459E-01 4.23995493994241E-01 4.13523464083592E-01 4.67646839315561E-01 -4.81224733660247E-01 9.09394439924063E-01 - 0.12610202746391 -7.50304607833825E-01 -2.74026743917287E-01 -5.85999266255229E-01 6.87402302240710E-01 3.12430780899845E-01 -5.69099048478313E-01 1.61457237246324E-01 4.72277234554089E-01 -3.59928326055204E-01 3.23185021799818E-01 - 0.04810926242876 -6.39780116018990E-01 4.64471948565755E-01 5.85551723685035E-01 6.49241995735774E-01 -6.66269817237602E-01 3.19633441259473E-01 1.52699608186681E-01 6.08324925915912E-01 7.77107157194258E-01 2.27739475913312E-01 - -In DZVP-MOLOPT-PBE0-GTH-q13 DZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.95997851043598 -2.53386723185024E-02 -3.20749920184480E-02 1.27771058007553E-03 1.64697815884906E-02 4.11472870683925E-01 -1.34459268106978E-01 -6.67647541766784E-03 - 1.55778137440546 5.14023975678161E-02 -3.60060791837738E-02 1.25194914554787E-02 -1.03555171271875E-02 6.10261282342313E-01 -2.29474614204848E-01 5.18685447632335E-02 - 0.74858118898471 1.56233387833097E-01 6.13253374945129E-01 -1.96597877091812E-01 -3.28153964879117E-01 4.87733512092177E-01 -3.42729541424694E-01 1.18122835092639E-01 - 0.32974324204068 5.59216824366825E-03 -5.75126253861582E-01 2.59140522418944E-01 5.91952719968459E-01 4.13523464083592E-01 4.67646839315561E-01 9.09394439924063E-01 - 0.12610202746391 -7.50304607833825E-01 -2.74026743917287E-01 6.87402302240710E-01 3.12430780899845E-01 1.61457237246324E-01 4.72277234554089E-01 3.23185021799818E-01 - 0.04810926242876 -6.39780116018990E-01 4.64471948565755E-01 6.49241995735774E-01 -6.66269817237602E-01 1.52699608186681E-01 6.08324925915912E-01 2.27739475913312E-01 - -####################################################################################### -# Sn -####################################################################################### - -Sn TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 0.60559163616208 7.07529869302974E-01 -1.26926289208937E-01 -1.28544226132801E-01 6.86898042594611E-01 -7.09493332266323E-02 -1.61383688526854E-01 6.65655256030488E-01 4.15601539540328E-02 -6.39293913702552E-01 - 0.56823098260079 -7.00621352914992E-01 -1.05298692393196E-01 -1.51885912132545E-03 -7.23216004868815E-01 -3.26681608627593E-02 -6.24504582052755E-02 -7.23367951491497E-01 -1.45804154532805E-01 7.62578427060963E-01 - 0.16446432011785 -5.66681618654170E-02 6.60232591155892E-01 -7.47816657675700E-01 -3.13810347479370E-02 6.85316264926345E-01 -7.24541234043496E-01 -1.65497957668163E-01 3.65704886357995E-01 9.81629975567270E-02 - 0.05661049359234 7.29378044259495E-02 7.32731074858647E-01 6.51340403704264E-01 6.43810534197077E-02 7.24044612166920E-01 6.67154588920848E-01 -7.90715680990851E-02 9.18299427321055E-01 -1.18937124052723E-02 - -Sn TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 0.60559163616208 7.07529869302974E-01 -1.26926289208937E-01 -1.28544226132801E-01 6.86898042594611E-01 -7.09493332266323E-02 -1.61383688526854E-01 6.65655256030488E-01 - 0.56823098260079 -7.00621352914992E-01 -1.05298692393196E-01 -1.51885912132545E-03 -7.23216004868815E-01 -3.26681608627593E-02 -6.24504582052755E-02 -7.23367951491497E-01 - 0.16446432011785 -5.66681618654170E-02 6.60232591155892E-01 -7.47816657675700E-01 -3.13810347479370E-02 6.85316264926345E-01 -7.24541234043496E-01 -1.65497957668163E-01 - 0.05661049359234 7.29378044259495E-02 7.32731074858647E-01 6.51340403704264E-01 6.43810534197077E-02 7.24044612166920E-01 6.67154588920848E-01 -7.90715680990851E-02 - -Sn DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 0.60559163616208 7.07529869302974E-01 -1.26926289208937E-01 6.86898042594611E-01 -7.09493332266323E-02 6.65655256030488E-01 - 0.56823098260079 -7.00621352914992E-01 -1.05298692393196E-01 -7.23216004868815E-01 -3.26681608627593E-02 -7.23367951491497E-01 - 0.16446432011785 -5.66681618654170E-02 6.60232591155892E-01 -3.13810347479370E-02 6.85316264926345E-01 -1.65497957668163E-01 - 0.05661049359234 7.29378044259495E-02 7.32731074858647E-01 6.43810534197077E-02 7.24044612166920E-01 -7.90715680990851E-02 - -####################################################################################### -# Sb -####################################################################################### - -Sb TZV2P-MOLOPT-PBE0-GTH-q5 TZV2P-MOLOPT-HYB-GTH-q5 - 1 - 2 0 3 4 3 3 2 1 - 0.68326859625841 1.16697722783895E-01 -7.11227775998815E-01 -2.55793069658027E-01 7.33036934623055E-02 -6.91117151586528E-01 -2.70656772276879E-03 6.75238677368486E-01 5.07929751931564E-02 -6.57718634715560E-01 - 0.65048653306695 8.40485671988099E-02 6.94973809736059E-01 -1.21612758950169E-01 7.84069143126129E-03 7.16294335265575E-01 1.15422965236666E-01 -7.10385502730801E-01 -1.05498105711185E-01 7.44915973801807E-01 - 0.19386560827287 -5.38166167097313E-01 7.26823239794174E-02 -8.26141505317957E-01 -5.50379366951822E-01 4.60263712956258E-02 -8.27954911165635E-01 -1.95935581061781E-01 4.10543725484118E-01 1.11790595880147E-01 - 0.06883457630034 -8.30478570729352E-01 -7.67055031251255E-02 4.87104152688551E-01 -8.31653560394216E-01 -8.46231717364127E-02 5.48781266684499E-01 -3.18498692233964E-02 9.04292028510702E-01 -3.04174219276629E-03 - -Sb TZVP-MOLOPT-PBE0-GTH-q5 TZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 3 3 1 - 0.68326859625841 1.16697722783895E-01 -7.11227775998815E-01 -2.55793069658027E-01 7.33036934623055E-02 -6.91117151586528E-01 -2.70656772276879E-03 6.75238677368486E-01 - 0.65048653306695 8.40485671988099E-02 6.94973809736059E-01 -1.21612758950169E-01 7.84069143126129E-03 7.16294335265575E-01 1.15422965236666E-01 -7.10385502730801E-01 - 0.19386560827287 -5.38166167097313E-01 7.26823239794174E-02 -8.26141505317957E-01 -5.50379366951822E-01 4.60263712956258E-02 -8.27954911165635E-01 -1.95935581061781E-01 - 0.06883457630034 -8.30478570729352E-01 -7.67055031251255E-02 4.87104152688551E-01 -8.31653560394216E-01 -8.46231717364127E-02 5.48781266684499E-01 -3.18498692233964E-02 - -Sb DZVP-MOLOPT-PBE0-GTH-q5 DZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 4 2 2 1 - 0.68326859625841 1.16697722783895E-01 -7.11227775998815E-01 7.33036934623055E-02 -6.91117151586528E-01 6.75238677368486E-01 - 0.65048653306695 8.40485671988099E-02 6.94973809736059E-01 7.84069143126129E-03 7.16294335265575E-01 -7.10385502730801E-01 - 0.19386560827287 -5.38166167097313E-01 7.26823239794174E-02 -5.50379366951822E-01 4.60263712956258E-02 -1.95935581061781E-01 - 0.06883457630034 -8.30478570729352E-01 -7.67055031251255E-02 -8.31653560394216E-01 -8.46231717364127E-02 -3.18498692233964E-02 - -####################################################################################### -# Te -####################################################################################### - -Te TZV2P-MOLOPT-PBE0-GTH-q6 TZV2P-MOLOPT-HYB-GTH-q6 - 1 - 2 0 3 4 3 3 2 1 - 1.52710770909368 1.77340245224323E-02 6.76122168468351E-01 7.29215506613156E-01 6.22097182977623E-01 -4.56550225815430E-01 -6.22159831613752E-01 -2.24995318230865E-02 -2.27050204481595E-03 -6.67666914149467E-01 - 1.48408701312098 -6.90008548302705E-02 -7.25258977419429E-01 6.82491158578704E-01 -1.69061758875211E-01 -6.22003237514150E-01 1.27212673442471E-01 8.42579177841079E-02 3.50925941876782E-02 6.92397632807252E-01 - 0.27659914513726 7.88580616493548E-02 1.08701851955194E-01 3.83401657137475E-02 4.80357879779570E-01 6.07198652801449E-01 -9.81088373551470E-02 -9.51397131550587E-01 -2.93421840640252E-01 2.71172380522288E-01 - 0.09453009641848 9.94336860686476E-01 -7.10080020820939E-02 3.13144546473103E-02 5.94701205607489E-01 -1.89693594688647E-01 7.66230210625233E-01 -2.95360580368713E-01 9.55336055055460E-01 -3.56644062745639E-02 - -Te TZVP-MOLOPT-PBE0-GTH-q6 TZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 3 3 1 - 1.52710770909368 1.77340245224323E-02 6.76122168468351E-01 7.29215506613156E-01 6.22097182977623E-01 -4.56550225815430E-01 -6.22159831613752E-01 -2.24995318230865E-02 - 1.48408701312098 -6.90008548302705E-02 -7.25258977419429E-01 6.82491158578704E-01 -1.69061758875211E-01 -6.22003237514150E-01 1.27212673442471E-01 8.42579177841079E-02 - 0.27659914513726 7.88580616493548E-02 1.08701851955194E-01 3.83401657137475E-02 4.80357879779570E-01 6.07198652801449E-01 -9.81088373551470E-02 -9.51397131550587E-01 - 0.09453009641848 9.94336860686476E-01 -7.10080020820939E-02 3.13144546473103E-02 5.94701205607489E-01 -1.89693594688647E-01 7.66230210625233E-01 -2.95360580368713E-01 - -Te DZVP-MOLOPT-PBE0-GTH-q6 DZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 4 2 2 1 - 1.52710770909368 1.77340245224323E-02 6.76122168468351E-01 6.22097182977623E-01 -4.56550225815430E-01 -2.24995318230865E-02 - 1.48408701312098 -6.90008548302705E-02 -7.25258977419429E-01 -1.69061758875211E-01 -6.22003237514150E-01 8.42579177841079E-02 - 0.27659914513726 7.88580616493548E-02 1.08701851955194E-01 4.80357879779570E-01 6.07198652801449E-01 -9.51397131550587E-01 - 0.09453009641848 9.94336860686476E-01 -7.10080020820939E-02 5.94701205607489E-01 -1.89693594688647E-01 -2.95360580368713E-01 - -####################################################################################### -# I -####################################################################################### - -I TZV2P-MOLOPT-PBE0-GTH-q7 TZV2P-MOLOPT-HYB-GTH-q7 - 1 - 2 0 3 4 3 3 2 1 - 0.82610601655865 2.55685001060109E-01 -7.45778748731287E-01 -4.29595399028093E-01 -5.13355799685300E-02 -6.94248011970277E-01 1.96753852026191E-02 6.81348086126241E-01 1.96485567466201E-02 -5.20215511437238E-01 - 0.79353281856220 4.46216042027805E-01 6.47939443383758E-01 -5.22797497029398E-01 2.55458707479048E-02 7.11057950595522E-01 1.54473500023405E-01 -7.15593688193871E-01 -8.88350211482545E-03 5.93598814151812E-01 - 0.21810203454463 -3.12998873810185E-01 1.38709109137891E-01 4.29461175639665E-01 2.43475505655165E-01 8.14407069053462E-02 -9.58688549267247E-01 -1.42971582346331E-01 -2.48058251069972E-01 3.09140008161421E-02 - 0.07480130300199 7.98466110153392E-01 -6.89080451798885E-02 5.98074969257105E-01 9.68210589109099E-01 -7.60506412134196E-02 2.38048487732037E-01 -5.70051365280953E-02 9.68505096364525E-01 6.13237795680595E-01 - -I TZVP-MOLOPT-PBE0-GTH-q7 TZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 3 3 1 - 0.82610601655865 2.55685001060109E-01 -7.45778748731287E-01 -4.29595399028093E-01 -5.13355799685300E-02 -6.94248011970277E-01 1.96753852026191E-02 6.81348086126241E-01 - 0.79353281856220 4.46216042027805E-01 6.47939443383758E-01 -5.22797497029398E-01 2.55458707479048E-02 7.11057950595522E-01 1.54473500023405E-01 -7.15593688193871E-01 - 0.21810203454463 -3.12998873810185E-01 1.38709109137891E-01 4.29461175639665E-01 2.43475505655165E-01 8.14407069053462E-02 -9.58688549267247E-01 -1.42971582346331E-01 - 0.07480130300199 7.98466110153392E-01 -6.89080451798885E-02 5.98074969257105E-01 9.68210589109099E-01 -7.60506412134196E-02 2.38048487732037E-01 -5.70051365280953E-02 - -I DZVP-MOLOPT-PBE0-GTH-q7 DZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 4 2 2 1 - 0.82610601655865 2.55685001060109E-01 -7.45778748731287E-01 -5.13355799685300E-02 -6.94248011970277E-01 6.81348086126241E-01 - 0.79353281856220 4.46216042027805E-01 6.47939443383758E-01 2.55458707479048E-02 7.11057950595522E-01 -7.15593688193871E-01 - 0.21810203454463 -3.12998873810185E-01 1.38709109137891E-01 2.43475505655165E-01 8.14407069053462E-02 -1.42971582346331E-01 - 0.07480130300199 7.98466110153392E-01 -6.89080451798885E-02 9.68210589109099E-01 -7.60506412134196E-02 -5.70051365280953E-02 - -####################################################################################### -# Xe -####################################################################################### - -Xe TZV2P-MOLOPT-PBE0-GTH-q8 TZV2P-MOLOPT-HYB-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 0.92142560044681 5.05705373661945E-01 4.92608643624605E-01 -4.03428758038627E-02 -7.27178737954571E-01 -5.53679489337032E-01 3.16771098959633E-01 3.05882915609833E-01 4.62919073963058E-01 -3.39336331254506E-03 - 0.90443166831541 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-####################################################################################### -# Tl -####################################################################################### - -Tl TZV2P-MOLOPT-PBE0-GTH-q13 TZV2P-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 3 3 3 2 - 2.47757006397038 -1.27752246598615E-01 -7.28783123014060E-02 5.61860191865163E-02 -1.20897357514854E-01 -1.35713782967265E-01 -6.47755063052163E-01 -4.73655922329227E-01 -1.18658392916258E-01 1.07154801774347E-01 8.20060812356849E-02 -9.08102858742013E-02 - 2.21636208077853 1.33304194267055E-01 -2.39028419634480E-02 3.65919702650771E-02 1.76144361978552E-01 2.25019518000676E-01 5.39217953503779E-01 7.26809066089662E-01 1.34763589439557E-01 -5.20612726553124E-02 -1.09667112119579E-01 1.19797130391119E-01 - 0.84485555441579 1.59475923978069E-01 6.16374466003369E-01 -4.40494084295530E-01 -1.97945430318660E-01 -3.41620818724352E-01 5.25451168947980E-01 4.56740918473947E-01 -2.27466084411104E-01 4.50234645193774E-01 1.31927337614088E-01 -1.41181728281535E-01 - 0.33648042014502 2.60787771914006E-03 -5.24478879284098E-01 3.52593249089655E-01 1.51370652455970E-01 4.01475432316317E-01 3.71991920659997E-02 1.46117986426993E-01 4.11074222596136E-01 -3.56427652218196E-01 8.90526924518661E-01 -4.71945613471802E-02 - 0.13498245150669 -6.95143213303188E-01 -3.23061962992800E-01 -6.24406056217556E-01 5.89836063059955E-01 4.90581911929908E-01 -1.09441833623947E-01 -2.77387217203717E-02 3.91901051726797E-01 -5.25704573049246E-01 3.40614640144698E-01 -3.80219768707286E-01 - 0.04917004773307 -6.76199598434870E-01 4.84512947869679E-01 5.35970333428981E-01 7.37804136335682E-01 -6.42176040334100E-01 -1.40410513619943E-02 -1.29098719760259E-01 7.70356859102968E-01 6.16190122626759E-01 2.34065735160467E-01 9.00375177352399E-01 - -Tl TZVP-MOLOPT-PBE0-GTH-q13 TZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 3 3 3 1 - 2.47757006397038 -1.27752246598615E-01 -7.28783123014060E-02 5.61860191865163E-02 -1.20897357514854E-01 -1.35713782967265E-01 -6.47755063052163E-01 -4.73655922329227E-01 -1.18658392916258E-01 1.07154801774347E-01 8.20060812356849E-02 - 2.21636208077853 1.33304194267055E-01 -2.39028419634480E-02 3.65919702650771E-02 1.76144361978552E-01 2.25019518000676E-01 5.39217953503779E-01 7.26809066089662E-01 1.34763589439557E-01 -5.20612726553124E-02 -1.09667112119579E-01 - 0.84485555441579 1.59475923978069E-01 6.16374466003369E-01 -4.40494084295530E-01 -1.97945430318660E-01 -3.41620818724352E-01 5.25451168947980E-01 4.56740918473947E-01 -2.27466084411104E-01 4.50234645193774E-01 1.31927337614088E-01 - 0.33648042014502 2.60787771914006E-03 -5.24478879284098E-01 3.52593249089655E-01 1.51370652455970E-01 4.01475432316317E-01 3.71991920659997E-02 1.46117986426993E-01 4.11074222596136E-01 -3.56427652218196E-01 8.90526924518661E-01 - 0.13498245150669 -6.95143213303188E-01 -3.23061962992800E-01 -6.24406056217556E-01 5.89836063059955E-01 4.90581911929908E-01 -1.09441833623947E-01 -2.77387217203717E-02 3.91901051726797E-01 -5.25704573049246E-01 3.40614640144698E-01 - 0.04917004773307 -6.76199598434870E-01 4.84512947869679E-01 5.35970333428981E-01 7.37804136335682E-01 -6.42176040334100E-01 -1.40410513619943E-02 -1.29098719760259E-01 7.70356859102968E-01 6.16190122626759E-01 2.34065735160467E-01 - -Tl DZVP-MOLOPT-PBE0-GTH-q13 DZVP-MOLOPT-HYB-GTH-q13 - 1 - 2 0 3 6 2 2 2 1 - 2.47757006397038 -1.27752246598615E-01 -7.28783123014060E-02 -1.20897357514854E-01 -1.35713782967265E-01 -4.73655922329227E-01 -1.18658392916258E-01 8.20060812356849E-02 - 2.21636208077853 1.33304194267055E-01 -2.39028419634480E-02 1.76144361978552E-01 2.25019518000676E-01 7.26809066089662E-01 1.34763589439557E-01 -1.09667112119579E-01 - 0.84485555441579 1.59475923978069E-01 6.16374466003369E-01 -1.97945430318660E-01 -3.41620818724352E-01 4.56740918473947E-01 -2.27466084411104E-01 1.31927337614088E-01 - 0.33648042014502 2.60787771914006E-03 -5.24478879284098E-01 1.51370652455970E-01 4.01475432316317E-01 1.46117986426993E-01 4.11074222596136E-01 8.90526924518661E-01 - 0.13498245150669 -6.95143213303188E-01 -3.23061962992800E-01 5.89836063059955E-01 4.90581911929908E-01 -2.77387217203717E-02 3.91901051726797E-01 3.40614640144698E-01 - 0.04917004773307 -6.76199598434870E-01 4.84512947869679E-01 7.37804136335682E-01 -6.42176040334100E-01 -1.29098719760259E-01 7.70356859102968E-01 2.34065735160467E-01 - -####################################################################################### -# Pb -####################################################################################### - -Pb TZV2P-MOLOPT-PBE0-GTH-q4 TZV2P-MOLOPT-HYB-GTH-q4 - 1 - 2 0 3 4 3 3 2 1 - 1.16619083137870 -1.84217365934627E-01 -3.26773317115228E-01 -9.24692765481774E-01 1.95585273715762E-01 8.42434345581800E-02 -8.91941634886320E-01 2.92014692437962E-01 -4.49205042536349E-01 -4.96446809600420E-01 - 1.00131953216847 2.84694667281247E-01 5.89888194794892E-01 -3.13511962792936E-01 -3.21052185950974E-01 9.26183857301841E-02 -4.35452171980035E-01 -4.27046585622154E-01 7.12295939193328E-01 6.54802851951222E-01 - 0.20728224753135 -2.53057313229909E-01 -6.06515577767784E-01 2.13936398813948E-01 5.55926106895764E-01 -7.85087844931777E-01 -7.02616537652896E-02 4.59233002445945E-01 1.21939262904518E-01 5.63968766526779E-01 - 0.06844956609649 -9.06076654997019E-01 4.21176887765872E-01 2.97448468462986E-02 7.41362298929040E-01 6.06598676308277E-01 9.94224616691572E-02 7.22124423194026E-01 5.25338120576561E-01 -8.19330256756899E-02 - -Pb TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 3 3 1 - 1.16619083137870 -1.84217365934627E-01 -3.26773317115228E-01 -9.24692765481774E-01 1.95585273715762E-01 8.42434345581800E-02 -8.91941634886320E-01 2.92014692437962E-01 - 1.00131953216847 2.84694667281247E-01 5.89888194794892E-01 -3.13511962792936E-01 -3.21052185950974E-01 9.26183857301841E-02 -4.35452171980035E-01 -4.27046585622154E-01 - 0.20728224753135 -2.53057313229909E-01 -6.06515577767784E-01 2.13936398813948E-01 5.55926106895764E-01 -7.85087844931777E-01 -7.02616537652896E-02 4.59233002445945E-01 - 0.06844956609649 -9.06076654997019E-01 4.21176887765872E-01 2.97448468462986E-02 7.41362298929040E-01 6.06598676308277E-01 9.94224616691572E-02 7.22124423194026E-01 - -Pb DZVP-MOLOPT-PBE0-GTH-q4 DZVP-MOLOPT-HYB-GTH-q4 - 1 - 2 0 2 4 2 2 1 - 1.16619083137870 -1.84217365934627E-01 -3.26773317115228E-01 1.95585273715762E-01 8.42434345581800E-02 2.92014692437962E-01 - 1.00131953216847 2.84694667281247E-01 5.89888194794892E-01 -3.21052185950974E-01 9.26183857301841E-02 -4.27046585622154E-01 - 0.20728224753135 -2.53057313229909E-01 -6.06515577767784E-01 5.55926106895764E-01 -7.85087844931777E-01 4.59233002445945E-01 - 0.06844956609649 -9.06076654997019E-01 4.21176887765872E-01 7.41362298929040E-01 6.06598676308277E-01 7.22124423194026E-01 - -####################################################################################### -# Bi -####################################################################################### - -Bi TZV2P-MOLOPT-PBE0-GTH-q5 TZV2P-MOLOPT-HYB-GTH-q5 - 1 - 2 0 3 5 3 3 2 1 - 1.50220278502462 -2.88713058648857E-01 9.24062870890021E-02 -2.80428033460744E-01 -1.07264594805853E-01 7.43246886419294E-02 -2.22479597496548E-01 -1.52470185395047E-01 -4.12306724626397E-03 -1.54388657991394E-01 - 1.13978170130181 5.76678953864355E-01 -2.52412307856075E-01 3.48491831986984E-01 2.87617632646418E-01 -1.94491382982203E-01 3.89553382140341E-01 3.03614788489295E-01 6.29675806749950E-02 2.17636202573766E-01 - 0.24373262694304 -6.79256514379239E-01 2.18325180609246E-01 3.42316544300086E-01 -8.02862216339509E-01 4.48143365076572E-01 4.83560544031996E-02 -8.35210476713013E-01 -4.38149060833308E-01 9.02936975666630E-01 - 0.03906322890704 1.53072056240815E-01 2.14041550824577E-01 -7.93937265978927E-01 2.97562324209353E-01 2.70024563135421E-01 -8.19526619520804E-01 -2.66673929221273E-01 6.22682480379752E-01 2.02080049754287E-01 - 0.10069274382486 3.15064576249235E-01 9.13383509256514E-01 2.28902953838629E-01 4.15498891547916E-01 8.26379575162239E-01 3.53254586750342E-01 -3.40410601830657E-01 6.45220902652285E-01 -2.69568353257930E-01 - -Bi TZVP-MOLOPT-PBE0-GTH-q5 TZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 5 3 3 1 - 1.50220278502462 -2.88713058648857E-01 9.24062870890021E-02 -2.80428033460744E-01 -1.07264594805853E-01 7.43246886419294E-02 -2.22479597496548E-01 -1.52470185395047E-01 - 1.13978170130181 5.76678953864355E-01 -2.52412307856075E-01 3.48491831986984E-01 2.87617632646418E-01 -1.94491382982203E-01 3.89553382140341E-01 3.03614788489295E-01 - 0.24373262694304 -6.79256514379239E-01 2.18325180609246E-01 3.42316544300086E-01 -8.02862216339509E-01 4.48143365076572E-01 4.83560544031996E-02 -8.35210476713013E-01 - 0.03906322890704 1.53072056240815E-01 2.14041550824577E-01 -7.93937265978927E-01 2.97562324209353E-01 2.70024563135421E-01 -8.19526619520804E-01 -2.66673929221273E-01 - 0.10069274382486 3.15064576249235E-01 9.13383509256514E-01 2.28902953838629E-01 4.15498891547916E-01 8.26379575162239E-01 3.53254586750342E-01 -3.40410601830657E-01 - -Bi DZVP-MOLOPT-PBE0-GTH-q5 DZVP-MOLOPT-HYB-GTH-q5 - 1 - 2 0 2 5 2 2 1 - 1.50220278502462 -2.88713058648857E-01 9.24062870890021E-02 -1.07264594805853E-01 7.43246886419294E-02 -1.52470185395047E-01 - 1.13978170130181 5.76678953864355E-01 -2.52412307856075E-01 2.87617632646418E-01 -1.94491382982203E-01 3.03614788489295E-01 - 0.24373262694304 -6.79256514379239E-01 2.18325180609246E-01 -8.02862216339509E-01 4.48143365076572E-01 -8.35210476713013E-01 - 0.03906322890704 1.53072056240815E-01 2.14041550824577E-01 2.97562324209353E-01 2.70024563135421E-01 -2.66673929221273E-01 - 0.10069274382486 3.15064576249235E-01 9.13383509256514E-01 4.15498891547916E-01 8.26379575162239E-01 -3.40410601830657E-01 - -####################################################################################### -# Po -####################################################################################### - -Po TZV2P-MOLOPT-PBE0-GTH-q6 TZV2P-MOLOPT-HYB-GTH-q6 - 1 - 2 0 3 5 3 3 2 1 - 1.51058451281135 -8.06054573443049E-02 -6.13865827669256E-01 -2.37654863782710E-01 -2.15645799699335E-01 -3.16278924430678E-01 3.04940724100975E-01 -4.87875160822008E-01 2.25189975111156E-01 -5.42436186209100E-01 - 1.41520953025130 1.45112892855434E-01 7.20805523639667E-01 -4.55224902079659E-01 2.84324535003885E-01 4.03927202487461E-01 -3.45601547461930E-01 5.70233595534613E-01 -1.58269186784420E-01 5.86194763762529E-01 - 0.25665608102724 -8.83585814621952E-02 -2.66109005726372E-01 -6.56495628203740E-01 -3.36389970206830E-01 -6.16958187741693E-01 2.57674000176938E-02 -5.73405199570415E-01 -6.87812874578161E-01 5.97049121265596E-01 - 0.09880426746013 -9.75887843195148E-01 1.78540610864987E-01 -5.10972519823193E-02 -6.95085812835697E-01 1.19746562586938E-01 -6.79618655416955E-01 -3.13299111748370E-01 4.67129840831269E-01 -3.27369816192946E-02 - 0.03099962682820 -1.10818261849538E-01 3.02884475297646E-02 5.50175440415344E-01 -5.25693778359269E-01 5.84665556005077E-01 5.70109857380375E-01 -9.93056778833028E-02 4.82642208052213E-01 6.78182841035993E-02 - -Po TZVP-MOLOPT-PBE0-GTH-q6 TZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 5 3 3 1 - 1.51058451281135 -8.06054573443049E-02 -6.13865827669256E-01 -2.37654863782710E-01 -2.15645799699335E-01 -3.16278924430678E-01 3.04940724100975E-01 -4.87875160822008E-01 - 1.41520953025130 1.45112892855434E-01 7.20805523639667E-01 -4.55224902079659E-01 2.84324535003885E-01 4.03927202487461E-01 -3.45601547461930E-01 5.70233595534613E-01 - 0.25665608102724 -8.83585814621952E-02 -2.66109005726372E-01 -6.56495628203740E-01 -3.36389970206830E-01 -6.16958187741693E-01 2.57674000176938E-02 -5.73405199570415E-01 - 0.09880426746013 -9.75887843195148E-01 1.78540610864987E-01 -5.10972519823193E-02 -6.95085812835697E-01 1.19746562586938E-01 -6.79618655416955E-01 -3.13299111748370E-01 - 0.03099962682820 -1.10818261849538E-01 3.02884475297646E-02 5.50175440415344E-01 -5.25693778359269E-01 5.84665556005077E-01 5.70109857380375E-01 -9.93056778833028E-02 - -Po DZVP-MOLOPT-PBE0-GTH-q6 DZVP-MOLOPT-HYB-GTH-q6 - 1 - 2 0 2 5 2 2 1 - 1.51058451281135 -8.06054573443049E-02 -6.13865827669256E-01 -2.15645799699335E-01 -3.16278924430678E-01 -4.87875160822008E-01 - 1.41520953025130 1.45112892855434E-01 7.20805523639667E-01 2.84324535003885E-01 4.03927202487461E-01 5.70233595534613E-01 - 0.25665608102724 -8.83585814621952E-02 -2.66109005726372E-01 -3.36389970206830E-01 -6.16958187741693E-01 -5.73405199570415E-01 - 0.09880426746013 -9.75887843195148E-01 1.78540610864987E-01 -6.95085812835697E-01 1.19746562586938E-01 -3.13299111748370E-01 - 0.03099962682820 -1.10818261849538E-01 3.02884475297646E-02 -5.25693778359269E-01 5.84665556005077E-01 -9.93056778833028E-02 - -####################################################################################### -# At -####################################################################################### - -At TZV2P-MOLOPT-PBE0-GTH-q7 TZV2P-MOLOPT-HYB-GTH-q7 - 1 - 2 0 3 5 3 3 2 1 - 1.62725958128005 -4.55755223313507E-01 -1.84169471201772E-01 6.89230767364533E-01 -1.40313484267234E-01 -2.76096054478372E-01 -5.51364354254345E-01 -1.87866419341834E-01 6.24046513824634E-02 -9.86448747966180E-02 - 1.37906728443447 6.32847184687793E-01 3.98162395204981E-01 1.13145359525345E-01 2.75057783371651E-01 4.45823707039435E-01 -5.34389166247672E-01 3.07029403536163E-01 -4.21274173185790E-02 5.26499082125951E-02 - 0.46740910323729 9.41943521433446E-02 -5.84154766021519E-01 -5.35718523074748E-01 -2.07597401072982E-01 -1.88593601250963E-01 5.38568558206288E-01 -1.35079420662239E-01 -3.46292595069792E-01 5.77030182184821E-01 - 0.20568775823550 -5.06845633944253E-01 7.91173419524735E-02 -3.69641812114408E-01 -5.43138122324918E-01 -5.23735220512148E-01 -3.46820440828491E-01 -9.22769665803288E-01 -2.62638745590480E-03 8.07443252660675E-01 - 0.07533730695822 3.55002175530141E-01 -6.78271308886504E-01 2.97539361610130E-01 -7.52701561765730E-01 6.44318293474100E-01 9.22267802424331E-03 -2.62459108195690E-02 9.35096508861337E-01 -5.06827231121832E-02 - -At TZVP-MOLOPT-PBE0-GTH-q7 TZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 5 3 3 1 - 1.62725958128005 -4.55755223313507E-01 -1.84169471201772E-01 6.89230767364533E-01 -1.40313484267234E-01 -2.76096054478372E-01 -5.51364354254345E-01 -1.87866419341834E-01 - 1.37906728443447 6.32847184687793E-01 3.98162395204981E-01 1.13145359525345E-01 2.75057783371651E-01 4.45823707039435E-01 -5.34389166247672E-01 3.07029403536163E-01 - 0.46740910323729 9.41943521433446E-02 -5.84154766021519E-01 -5.35718523074748E-01 -2.07597401072982E-01 -1.88593601250963E-01 5.38568558206288E-01 -1.35079420662239E-01 - 0.20568775823550 -5.06845633944253E-01 7.91173419524735E-02 -3.69641812114408E-01 -5.43138122324918E-01 -5.23735220512148E-01 -3.46820440828491E-01 -9.22769665803288E-01 - 0.07533730695822 3.55002175530141E-01 -6.78271308886504E-01 2.97539361610130E-01 -7.52701561765730E-01 6.44318293474100E-01 9.22267802424331E-03 -2.62459108195690E-02 - -At DZVP-MOLOPT-PBE0-GTH-q7 DZVP-MOLOPT-HYB-GTH-q7 - 1 - 2 0 2 5 2 2 1 - 1.62725958128005 -4.55755223313507E-01 -1.84169471201772E-01 -1.40313484267234E-01 -2.76096054478372E-01 -1.87866419341834E-01 - 1.37906728443447 6.32847184687793E-01 3.98162395204981E-01 2.75057783371651E-01 4.45823707039435E-01 3.07029403536163E-01 - 0.46740910323729 9.41943521433446E-02 -5.84154766021519E-01 -2.07597401072982E-01 -1.88593601250963E-01 -1.35079420662239E-01 - 0.20568775823550 -5.06845633944253E-01 7.91173419524735E-02 -5.43138122324918E-01 -5.23735220512148E-01 -9.22769665803288E-01 - 0.07533730695822 3.55002175530141E-01 -6.78271308886504E-01 -7.52701561765730E-01 6.44318293474100E-01 -2.62459108195690E-02 - -####################################################################################### -# Rn -####################################################################################### - -Rn TZV2P-MOLOPT-PBE0-GTH-q8 TZV2P-MOLOPT-HYB-GTH-q8 - 1 - 2 0 3 5 3 3 2 1 - 1.94680473836657 -3.51470729572815E-01 3.41916147676705E-01 8.30682705892118E-01 -3.07949649145486E-01 2.20431054165274E-01 -1.80772434778185E-02 -1.88427468191243E-01 6.88104401095788E-02 2.70754581550035E-02 - 1.47059662428402 6.95335830053440E-01 -2.14650643145304E-01 4.85967567490828E-01 7.10220061130612E-02 5.27069605360106E-01 4.33613766951164E-02 2.62362469873797E-01 8.25244662502193E-01 4.75268155793056E-03 - 0.38413051754849 -5.18308448381857E-01 -3.67640582468798E-01 -4.14280030863474E-02 -6.43697808158820E-01 -6.49462765780797E-02 -7.24335409971201E-01 -1.46737773851035E-01 -4.67982061005870E-01 1.91303310124862E-01 - 0.17491279814480 -3.48697531070589E-01 -3.41126711300677E-01 2.17083767480731E-01 -3.50692597173507E-01 -6.98709515314249E-01 4.24205590077756E-01 -9.31711221210688E-01 2.98652302926546E-01 9.77396226074668E-01 - 0.07201268134969 -5.23716894773667E-02 7.65174109804047E-01 -1.57987733496770E-01 -6.02321112279887E-01 4.25669796712309E-01 5.41461758102992E-01 7.77383407855533E-02 7.76914594851729E-02 -8.56970966484451E-02 - -Rn TZVP-MOLOPT-PBE0-GTH-q8 TZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 3 3 1 - 1.94680473836657 -3.51470729572815E-01 3.41916147676705E-01 8.30682705892118E-01 -3.07949649145486E-01 2.20431054165274E-01 -1.80772434778185E-02 -1.88427468191243E-01 - 1.47059662428402 6.95335830053440E-01 -2.14650643145304E-01 4.85967567490828E-01 7.10220061130612E-02 5.27069605360106E-01 4.33613766951164E-02 2.62362469873797E-01 - 0.38413051754849 -5.18308448381857E-01 -3.67640582468798E-01 -4.14280030863474E-02 -6.43697808158820E-01 -6.49462765780797E-02 -7.24335409971201E-01 -1.46737773851035E-01 - 0.17491279814480 -3.48697531070589E-01 -3.41126711300677E-01 2.17083767480731E-01 -3.50692597173507E-01 -6.98709515314249E-01 4.24205590077756E-01 -9.31711221210688E-01 - 0.07201268134969 -5.23716894773667E-02 7.65174109804047E-01 -1.57987733496770E-01 -6.02321112279887E-01 4.25669796712309E-01 5.41461758102992E-01 7.77383407855533E-02 - -Rn DZVP-MOLOPT-PBE0-GTH-q8 DZVP-MOLOPT-HYB-GTH-q8 - 1 - 2 0 2 5 2 2 1 - 1.94680473836657 -3.51470729572815E-01 3.41916147676705E-01 -3.07949649145486E-01 2.20431054165274E-01 -1.88427468191243E-01 - 1.47059662428402 6.95335830053440E-01 -2.14650643145304E-01 7.10220061130612E-02 5.27069605360106E-01 2.62362469873797E-01 - 0.38413051754849 -5.18308448381857E-01 -3.67640582468798E-01 -6.43697808158820E-01 -6.49462765780797E-02 -1.46737773851035E-01 - 0.17491279814480 -3.48697531070589E-01 -3.41126711300677E-01 -3.50692597173507E-01 -6.98709515314249E-01 -9.31711221210688E-01 - 0.07201268134969 -5.23716894773667E-02 7.65174109804047E-01 -6.02321112279887E-01 4.25669796712309E-01 7.77383407855533E-02 - -############################################################################################################################# -# MOLOPT basis sets optimized for all-electron calcuations or with PBE small-core pseudopotentials -############################################################################################################################# -# -# SVP-MOLOPT-GGA-ae SVP-MOLOPT-GGA-qX -# TZVPP-MOLOPT-GGA-ae TZVPP-MOLOPT-GGA-qX -# QZVPP-MOLOPT-GGA-ae QZVPP-MOLOPT-GGA-qX -# -# Basis sets optimized for GAPW method using MOLOPT method -# Basis sets based on the def2-svp / def2-tzvpp / def2-qzvpp Ahlrichs sets -# -############################################################################################################################# -# Hydrogen -############################################################################################################################# -H SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 1 - 2 0 1 4 2 1 - 12.24885489931877 9.13601065893484E-02 -2.92233653979741E-02 -2.98536765580705E-02 - 1.44668572118719 5.46801357436806E-01 -1.89238960127749E-01 5.05674686289909E-01 - 0.37494771895490 8.27248429081306E-01 2.01024168753658E-02 8.56401740098416E-01 - 0.11192006491493 9.12230399173390E-02 9.81290224001214E-01 9.98895850325395E-02 - -H TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 1 - 1 0 2 5 3 2 1 - 34.17773832674855 -4.67038702307212E-01 3.25930727691839E-01 -1.51283436822271E-01 -1.00054440080746E-01 7.49322156514700E-02 1.29694886730211E-02 - 4.94770130521271 -8.38132979846024E-02 2.28656356488893E-01 -2.28133785557744E-02 1.35570007424312E-01 -4.78523016653350E-02 -4.42398660674758E-02 - 1.06512662518152 8.14717082181122E-01 2.11440298046549E-01 2.96545250287854E-01 9.76472815332876E-01 6.34720246090092E-02 9.35175251752971E-01 - 0.29382327136550 -1.33307568322592E-01 8.19165770735029E-01 3.66068869122815E-01 -2.64980945419224E-02 9.79893619096044E-01 2.87655408521357E-01 - 0.09137129667664 -3.05475612542697E-01 -3.54606643763996E-01 8.68704419864991E-01 1.31941555275947E-01 -1.66958430843673E-01 -2.01435451376045E-01 - -H QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 4 1 - 190.54117440353127 1.96600972886938E-02 - 28.48589623081718 5.38615245148400E-01 - 6.82683105625948 8.41690491707832E-01 - 1.91976916792120 -3.26222996883324E-02 - 1 0 3 4 3 3 2 1 - 3.13044722440195 -3.66327628299461E-01 2.56023465069061E-01 1.80301571342015E-01 9.57864765395543E-01 -2.86990854469402E-01 7.09708425215991E-03 9.99207337838246E-01 -1.14391682399844E-02 5.85140484472903E-01 - 0.96627664577475 8.95826280526715E-01 1.78507674168198E-01 3.15139388181339E-01 2.45050348375012E-01 8.29767518144689E-01 5.01170647875718E-01 1.62635846128724E-02 9.81329325317073E-01 6.84086073735301E-01 - 0.31928820204257 -2.30012077387642E-01 6.10224429055026E-01 6.40105374762635E-01 -1.47922353363481E-01 -4.66731275488582E-01 8.51205422301253E-01 -4.48915950780499E-03 1.60295348734119E-01 -4.27324109791794E-01 - 0.10666805621490 -1.01949929465328E-01 -7.28157360590113E-01 6.77084646545968E-01 2.37570063441528E-02 1.06226323308904E-01 -1.55650063115620E-01 3.60560573643188E-02 -1.05675455413839E-01 -8.38508338830758E-02 - -############################################################################################################################# -# Helium -############################################################################################################################# -He SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 1 - 1 0 1 4 2 1 - 38.83746214584831 4.55724632090114E-02 -7.24942436654710E-02 8.84215583460126E-02 - 4.18552075723528 3.33321910327787E-01 -2.26554118755619E-01 2.14030586453580E-02 - 0.87348767289087 7.43304561935166E-01 -5.28085815572035E-01 9.83425533542586E-01 - 0.21732138836872 5.78202371924285E-01 8.15195183561492E-01 1.56836721072478E-01 - -He TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 3 1 - 98.11980044931623 8.44705027163732E-02 - 14.43441695479381 7.64704921633783E-01 - 3.86855512271044 6.38820097523484E-01 - 1 0 2 3 2 2 1 - 2.52506662503184 3.67893210553189E-01 1.50049906575291E-02 9.75417463939155E-01 2.18159280492506E-01 8.36871688675488E-01 - 0.70028622055442 6.92951736279049E-01 -6.71161328149184E-01 -2.18168403295345E-01 9.75906081668916E-01 4.80409904798699E-01 - 0.19756714578667 6.20058446290926E-01 7.41159444284690E-01 -3.10373782086483E-02 -3.72130308031688E-03 -2.62396836994546E-01 - -He QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 5 1 - 1144.58126292726956 -8.26383444468031E-04 - 171.62671965972041 1.36297756207363E-02 - 39.02756875842514 4.01115713265853E-03 - 10.85798465426520 3.38663683583295E-01 - 4.20854088233295 9.40799854563755E-01 - 1 0 3 4 3 3 2 1 - 6.10809502989507 -4.15060201817296E-01 1.26020566583250E-01 3.27744634024281E-01 9.12629666116471E-01 3.67730295007464E-01 1.49024403935448E-01 9.70357751567565E-01 -2.40477760331974E-01 6.92169461786660E-01 - 1.07381881849339 2.85520578300237E-01 -5.69409198945817E-01 -6.13792836099708E-01 -2.11680108610135E-01 7.43654702991954E-01 -6.21601886540309E-01 2.20374208122070E-01 9.16978554946962E-01 7.08965301681044E-01 - 0.50449147437741 5.64069313715768E-01 7.48118446855827E-01 -2.35231978578687E-01 -3.43585919418881E-01 4.58037517214358E-01 7.37393855257670E-01 -9.70082805921679E-02 -3.17498447080591E-01 -1.31622459747744E-01 - 0.18582677784475 6.54239128727950E-01 -3.16560847907547E-01 6.78607195271995E-01 6.51716205109491E-02 -3.19301966288619E-01 -2.18295954862761E-01 -2.07469483023970E-02 -2.27049037547300E-02 -3.07435403333113E-02 - -############################################################################################################################# -# Lithium -############################################################################################################################# -Li SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 2 - 1 0 0 7 3 - 266.12717331005655 1.15472983572528E-02 1.93215659893583E-02 -1.02953255664297E-02 - 30.79108507140402 1.11439467529574E-01 -1.77202827861430E-01 5.65328983906400E-02 - 6.51390913644908 4.05297226601035E-01 3.35514325614379E-01 -2.24339808120772E-01 - 1.82279556683620 7.28171652348325E-01 -2.95960613935250E-01 -1.03656941568563E-01 - 0.56342505958431 4.47754261670202E-01 -4.94930165425053E-03 -2.44566243775079E-01 - 0.07474485834210 2.73051955169331E-01 6.55785615084466E-01 6.65251302017180E-01 - 0.02483995748307 1.33816511453449E-01 -5.81363929611783E-01 6.58219556225897E-01 - 1 1 1 3 2 - 1.21318997049135 1.50483938920362E-01 -2.44087604593981E-01 - 0.22336874714062 6.98542627077353E-01 -6.59464164931762E-01 - 0.04879378702498 6.99566138605124E-01 7.11005102973549E-01 - -Li TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 6 1 - 6269.05902445069205 4.94154676844571E-04 - 940.41925404187111 3.72707673041320E-03 - 214.08921465403049 1.95145274204686E-02 - 60.72551883313157 8.19883916966160E-02 - 18.08674180904795 3.30848975874013E-01 - 5.65703977024827 9.39905264758037E-01 - 1 0 2 5 4 3 1 - 1.93355815082419 -2.78745289773973E-01 7.80065854352457E-01 -5.00620149596719E-01 2.50987157462956E-01 7.38060209671180E-01 4.92222880342016E-02 1.56204440559924E-02 -6.09866989657824E-02 - 0.68092751750255 3.13096490690210E-01 4.49138520048241E-01 1.11412240063068E-01 -8.18886376542231E-01 -6.55724607915613E-01 1.14949399813045E-01 1.91750609543193E-01 1.47999898187749E-01 - 0.23763560075066 -2.94238308155323E-01 1.39881679224605E-01 3.40504701527789E-01 -1.29412642757601E-01 1.56340047718932E-01 3.69597800578232E-01 7.58288274705807E-01 8.51730630402629E-01 - 0.07100663300231 6.67155562568116E-01 3.51696895638160E-01 4.26174246934190E-01 4.93844524529602E-01 -8.04463740828013E-03 -4.56512993180201E-01 6.22436014525419E-01 4.92953968193893E-01 - 0.02464598294384 -5.40924139131000E-01 2.15671653441134E-01 6.62871660330592E-01 7.61610306444597E-02 2.80256804067277E-02 -7.99598120751097E-01 2.36644402577159E-02 -7.69933189407197E-02 - -Li QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 9 1 - 14853.87687857917626 4.96577289229343E-05 - 2225.33775440804720 1.60589773343864E-03 - 505.04028970568595 4.83540394280382E-03 - 142.36198049131588 3.02421098300801E-02 - 46.56481972140332 8.00060719981857E-02 - 16.73607513849282 3.05253352245290E-01 - 6.53485125656129 4.44841098813873E-01 - 2.54973586207928 7.61209223727809E-01 - 0.63655752474806 3.49507920071237E-01 - 1 0 3 6 5 4 2 1 - 4.14076824097240 3.98322457665125E-01 -8.43516070056926E-03 -6.22768489378198E-02 -5.12554455249484E-01 2.95088889284473E-01 2.91991164345625E-01 5.34589577332424E-01 -5.98502918054566E-01 3.23025453761898E-01 3.96542870185837E-02 -4.71662545730608E-02 4.46489583598293E-03 - 1.19365722778238 8.50001624081916E-01 -2.51156475603611E-01 4.70723487252301E-02 2.20677142011147E-01 -3.68762075471946E-01 -4.97042700739481E-03 3.32726814593491E-01 1.04668567764875E-01 -2.12011088195693E-01 -1.51879139963770E-01 1.79308207760414E-01 -5.25035284022289E-02 - 0.39770952213912 1.25612175288192E-01 7.29168263574772E-01 -3.97985770075111E-01 -3.41040829750187E-01 -3.76747422804991E-01 3.32873194898162E-01 -5.94081083565646E-01 1.25514447752963E-01 1.00889901072149E-01 5.10488231169101E-01 -5.70275015619789E-01 1.30455400872919E-01 - 0.17830732881461 1.53106713097096E-01 5.25143942990641E-01 8.20461571674944E-01 6.77538611294714E-02 1.50229844475957E-01 6.72819033838912E-01 -1.49150492626185E-01 -3.17566028628326E-01 -5.74718442530548E-01 8.39785887527013E-01 3.66180389654303E-01 9.51443046531936E-01 - 0.06090389393808 2.02432998078606E-01 3.38820556793518E-01 -3.99770929828770E-01 6.35433567712743E-01 5.20314850657280E-01 4.06066114880427E-01 4.66027735042661E-01 7.02647356607603E-01 -1.14783607291097E-01 6.82592383986562E-02 5.91006094791342E-01 -2.71740448292703E-01 - 0.01998653576078 1.96563617922033E-01 -1.20778249929584E-01 -5.03897604490041E-02 -4.04863282068038E-01 5.84552742306884E-01 4.31667405496095E-01 -1.05578395175577E-01 1.43259837781110E-01 7.05018097553640E-01 -6.97306940052830E-02 3.96275202064497E-01 3.34378611948521E-02 - -############################################################################################################################# -# Beryllium -############################################################################################################################# -Be SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 2 - 1 0 0 7 3 - 515.03352183334573 8.99058990127555E-03 -2.31271133777491E-04 -3.98987362601713E-03 - 77.50597847046956 6.94229430738167E-02 7.83763904002520E-03 -4.96938487819857E-04 - 16.81194366410609 3.08719890531641E-01 -1.18612299251940E-02 -7.86453062134001E-02 - 4.36421238198007 7.41059069836513E-01 -3.29810266952398E-02 -5.77388095803059E-02 - 1.30372864588955 5.70267671920102E-01 -2.05826570978709E-01 1.51272998243212E-02 - 0.24256065254158 7.55265719946205E-02 7.48063119506675E-01 -6.40723543992661E-01 - 0.08211357174862 1.40405226957327E-01 6.29878617627095E-01 7.61386554000625E-01 - 1 1 1 4 2 - 3.15183936616029 -1.49811667312131E-01 -6.21640365686135E-02 - 0.56522625163785 -8.11187199907855E-01 -4.76698515733992E-01 - 0.18094320295377 -5.64487055033201E-01 6.71812326085367E-01 - 0.04109548224281 -2.97683681574385E-02 5.63526712919870E-01 - -Be TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 6 1 - 4700.37949395631586 1.43171831498748E-03 - 704.89590803273211 1.00005815209554E-02 - 160.56426819915180 5.41233646914867E-02 - 45.29387367766716 2.08338964782881E-01 - 14.65625338253359 6.14294868615692E-01 - 6.00184752233714 7.59081873115153E-01 - 1 0 2 5 4 3 1 - 3.21582126486720 7.15877693785943E-01 -4.06305521691066E-02 -1.57253154036832E-01 -8.32852609141134E-02 -6.78178171017027E-02 -7.97562311844345E-01 3.77515377601624E-01 4.28124388741883E-02 - 1.32771138445794 5.98640865652147E-01 1.03525726645543E-01 -3.52462491901427E-01 5.74832112367657E-04 -8.06018295931343E-02 1.09566918773659E-01 -8.97191229977263E-02 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8.64889333414764E-01 -4.94508900898556E-01 - 0.19101191930887 -1.84068349221356E-02 4.97263223073951E-01 8.67361542399629E-01 - 2 1 2 4 2 1 - 12.26817365346670 -9.79706976890647E-02 -2.60660726440464E-02 -3.94693063065687E-03 - 2.32535393155006 -4.60186859856937E-01 -1.68910278576476E-01 2.13621248384777E-01 - 0.63407322138920 -8.34182297956770E-01 -2.33857785713778E-01 9.18261304642697E-01 - 0.16638378906980 -2.87697219633581E-01 9.57131346111484E-01 3.33386502985678E-01 - -N TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 2 - 1 0 0 6 1 - 19730.75824182919678 7.22964064508883E-04 - 2958.00601959929054 8.10852260928819E-03 - 673.38751790289609 3.22944067450557E-02 - 190.67517365843383 1.62881946262878E-01 - 62.36644795836300 2.92108641483281E-01 - 22.83385778926520 9.41824194650706E-01 - 1 0 3 6 4 3 2 1 - 49.27018969922231 7.90153286191207E-02 -6.79831257458342E-02 -2.20769484607356E-02 -3.43103579795470E-01 9.13540230902624E-02 -1.48245230759408E-01 3.97755478922931E-02 -3.62727818728141E-02 4.31462803116720E-02 2.98117256722158E-02 - 8.60862515112235 8.66559838210787E-01 -2.48285195558705E-02 -1.93669978112821E-01 -1.70341376197877E-01 8.56964280926226E-02 1.73443828861939E-02 -1.70060403621914E-02 -2.52571416739013E-01 2.32697746208576E-01 -4.45634770018399E-02 - 2.98737804271963 4.31666468498623E-01 4.90519136613345E-02 -1.13211501250090E-01 2.49960726953066E-01 4.37091135835993E-01 -1.32674225885002E-01 -7.82208041738156E-03 5.04712730634885E-01 -2.80541189526024E-01 8.66643487461023E-02 - 0.93055037824227 -1.19116201118466E-01 8.49738919705135E-01 -4.81863688217323E-01 -1.77595897015558E-01 8.70196988886698E-01 -1.14638913303163E-01 -8.30619169867095E-02 7.79832477996793E-01 3.02948048327394E-01 9.57010146256693E-01 - 0.32203179478436 1.54513789720171E-01 3.93935276614361E-01 8.01001492186483E-01 -3.89360785087712E-01 1.64439471244190E-01 9.66294224090141E-01 -1.22235496450782E-01 2.11827659005198E-02 8.57338128183533E-01 2.69002884270538E-01 - 0.11351161197277 1.35762675410626E-01 3.39285300556578E-01 2.74575489441008E-01 7.79513476770454E-01 9.47563426924374E-02 1.15123697699062E-01 9.88041859838406E-01 2.67524991294118E-01 -1.96164758204469E-01 3.71978010403736E-02 - -N QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 8 1 - 90726.87801209182362 -9.00543793386274E-05 - 13590.34107513649724 2.35919992481698E-03 - 3092.94460323843668 7.72464819069405E-03 - 875.92236195468035 4.39398550876599E-02 - 285.80469156577431 1.14183199278572E-01 - 103.11134152931639 3.87374730248252E-01 - 40.16748016048255 3.54617733607723E-01 - 16.67530522856683 8.42112417311166E-01 - 1 0 1 5 2 1 - 150.05498861520869 -8.73536500292584E-02 5.04585425120854E-02 -9.70670072748020E-03 - 35.43613681440323 9.53646344407521E-01 -4.84316025957162E-02 -6.55837250219302E-02 - 11.10077761034690 2.64099244508266E-01 5.35712161227111E-01 -3.57635044076150E-01 - 4.39804116450023 -1.14027171688238E-01 8.19426713287987E-01 -4.48715250016059E-01 - 1.85639340490487 1.33185131182832E-02 1.91469729255022E-01 -8.16306532268921E-01 - 1 0 4 4 4 3 3 2 1 - 3.07897485127428 4.56777531893941E-01 -6.43769628264295E-01 -2.71323871194007E-01 5.50725257275920E-01 2.78141419001643E-01 2.09001035213597E-01 -2.63596852184033E-01 7.06353791508846E-01 -6.13082676510378E-01 1.41847125141774E-01 6.72928890192765E-01 -5.91023518214182E-01 6.88098054709740E-01 - 0.95872461568156 7.65809383560593E-01 4.12988323825015E-01 -3.64407284859796E-01 -3.31939698101720E-01 5.21164303217252E-01 -6.59091011335774E-01 5.22442073526948E-01 5.72461082023286E-01 7.88134753542146E-01 5.39142044104175E-02 7.14872789661157E-01 4.08239990560159E-01 7.24101687343080E-01 - 0.34239561043029 3.86655174159414E-01 -3.75885670334206E-01 7.44722387457274E-01 -3.93187365963220E-01 8.03169524343064E-01 2.91859996959772E-01 -3.19271718363766E-01 -2.06274083177801E-02 3.49574055294791E-02 9.51402086210885E-01 1.83504302451346E-01 6.46382448075782E-01 3.76327735976467E-02 - 0.11652708898669 2.35346660701140E-01 5.23174228098117E-01 4.88855043219712E-01 6.57207290791433E-01 7.70962726360063E-02 6.60859552575790E-01 7.45410322695212E-01 4.15845092331143E-01 -4.18476023277237E-02 -2.67967762996560E-01 4.94951949976257E-02 -2.57334494082567E-01 2.79568925834708E-02 - -############################################################################################################################# -# Oxygen -############################################################################################################################# -O SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 2 - 1 0 0 7 3 - 2266.11882679815517 -6.53195164418799E-03 4.31511781018852E-03 -1.50255386286268E-02 - 340.90332514956907 -6.49692043203330E-02 -8.38643395903427E-03 2.78970138112306E-02 - 76.92814265988143 -2.68398557546813E-01 9.66356731438743E-02 -1.03149893654597E-01 - 19.69260394517260 -7.46654382968193E-01 7.27513962145947E-02 -4.77845342576544E-02 - 5.94653840051691 -5.84020787076508E-01 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-7.13536840615867E-01 -1.67858516623561E-01 -2.20433972029506E-01 9.41600143248362E-01 1.96681952393344E-02 4.63299478087506E-01 -2.42238812327185E-02 - 0.17933709925335 -1.41029268364327E-01 2.27870683409749E-01 1.14521537491829E-01 9.56593181325010E-01 2.33722107747691E-01 8.05459277239079E-01 5.29945741006902E-01 7.84913805373263E-02 3.72481291736264E-02 -1.76550617000047E-01 1.06755709662101E-02 -2.60469325156765E-01 -1.33665736760872E-01 - -############################################################################################################################# -# Neon -############################################################################################################################# -Ne SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 2 - 1 0 1 7 1 1 - 3598.72305551079535 -8.85333623177079E-03 4.52589449924650E-05 - 541.37706102669995 -6.15664079391336E-02 -1.39502441748783E-03 - 122.57768760818537 -2.86485640795043E-01 -1.32807208873533E-02 - 34.34422490709700 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160676.10434785144753 4.45132615821881E-06 - 23953.32423259737698 1.43692810991558E-03 - 5437.62486871893907 4.47654356769895E-03 - 1544.22666082730507 2.59935930444919E-02 - 507.93934786667279 1.35545370985783E-01 - 184.87270540152815 2.75082493673161E-01 - 72.52748190306053 5.46865042934330E-01 - 30.05764662872585 7.78587135644709E-01 - 1 0 1 6 1 1 - 498.69316538359641 -2.53218475767576E-01 1.31892411994937E-03 - 118.19344137794781 -1.55488753726122E-01 9.84889416113047E-03 - 38.02789976492630 7.89998616909265E-01 5.12997485409185E-02 - 14.13871338573775 -5.15267983789938E-01 2.63626833585219E-01 - 5.84831188143706 -1.47666987977231E-01 5.29308388256481E-01 - 2.31763223752620 1.72974512248439E-02 8.04737918988390E-01 - 1 0 4 6 5 3 3 2 1 - 13.27860320482027 7.83369027426653E-01 -4.56039658518296E-01 3.55825994805963E-01 1.96155345109750E-01 3.37350058300814E-02 -2.21139618605726E-01 2.25283705973181E-02 -3.29372258857554E-01 1.54082155628264E-01 -1.42983377439192E-01 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-9.51453495152670E-02 3.33526080500836E-02 - 0.36072096117443 8.94557238989241E-02 3.62329223606391E-01 2.10706865537449E-01 -1.15589639706835E-01 8.88407656277808E-01 -1.36334362351551E-01 8.13253987278525E-01 -4.75887735168183E-01 -4.56592973748798E-03 -5.95966126711762E-02 -1.32839495027998E-01 4.51934915722999E-02 -3.10864043109104E-02 5.67880545225820E-02 - 0.15754561133803 3.48882621705360E-03 -3.10306266402766E-01 -3.60665358044707E-02 -2.03685506841059E-01 2.26745581398476E-01 2.72258166837765E-02 5.56287278229765E-01 7.78272743290875E-01 -1.49117850597952E-02 -2.73521971163349E-03 -5.42688504415987E-02 3.94700659112715E-02 9.55156136617060E-02 4.85132570241353E-02 - -############################################################################################################################# -# Sodium -############################################################################################################################# -Na SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 3 - 1 0 0 5 1 - 4098.27075867175427 -9.25893361518764E-03 - 616.74725409830546 -7.00093778333670E-02 - 138.82160000392258 -3.04383551771586E-01 - 40.54880453367701 -6.97318535965615E-01 - 14.10989567498297 -6.45066253940927E-01 - 1 0 0 5 3 - 19.23872011927648 1.86426909543573E-01 -4.96614228696320E-02 3.82257993916445E-02 - 5.09022569187006 -5.93290254839253E-01 7.31461490490196E-01 -2.90686170510167E-01 - 1.69643962699229 -6.16910113999708E-01 -5.48468370225424E-01 2.37189782410493E-02 - 0.05032783737497 -1.92086746880798E-01 2.23693980017839E-01 9.54849389845991E-01 - 0.55312566202043 -4.42466127323241E-01 -3.34127642038893E-01 -4.17179975183696E-02 - 1 1 2 6 2 1 - 75.33590466374153 3.25536962486529E-02 -2.29999364533504E-03 1.23329278081420E-02 - 12.04972568955694 2.48962982498095E-01 -6.09865522334213E-02 -5.02654818146823E-02 - 3.27975370473286 6.33220994233386E-01 -6.24969700473357E-02 1.10183723149614E-01 - 1.01384563116994 6.55431264933927E-01 -2.42877309272150E-01 -2.23554110891098E-02 - 0.30516442520946 2.78766115572165E-01 1.92516556315892E-01 5.48116151189599E-01 - 0.04519555361943 1.69375831877529E-01 9.46740443519661E-01 8.27193899749414E-01 - -Na TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 7 1 - 26041.21169179473509 9.97113987664471E-04 - 3906.21505164870950 7.20005138244479E-03 - 889.01460264013258 3.81206921107092E-02 - 251.47603973999838 1.43642247419521E-01 - 81.68966630858061 4.16423538433971E-01 - 28.44825148479649 7.44356638028598E-01 - 10.25697029076055 5.00385366166866E-01 - 1 0 1 5 1 1 - 138.06700549553611 -5.21643663620234E-03 8.67687303945964E-03 - 32.12614828287997 1.52960798233404E-01 7.81746251107621E-02 - 8.85238916265016 2.53269732259537E-01 3.34122330776216E-01 - 3.03525373347397 -8.04962649183011E-01 5.82898637537071E-01 - 0.92524237727581 5.14261955752194E-01 7.36481422913806E-01 - 1 0 2 5 3 3 3 - 1.87364524322429 2.53882939719182E-01 -4.28575366800581E-02 -4.04833336906430E-02 4.33155598909540E-01 -2.02616042791280E-02 -5.88938004586848E-01 8.77495045482970E-01 1.06958149789372E-01 -8.83832183146944E-02 - 0.89532631604673 8.45522650632675E-01 3.28113607512401E-01 -3.26247009220764E-01 -2.06226419722302E-01 -2.51362326611273E-03 7.47047775513248E-02 4.42927961936196E-01 -1.62309119814708E-01 -2.56629547437934E-02 - 0.31725793865805 3.33294887703121E-01 -4.85232769105457E-01 8.55949960292933E-02 7.09673757292758E-01 -4.51166455794508E-01 -1.71855463139988E-02 -6.78107146270458E-02 9.35795944913012E-01 -2.56630337804776E-01 - 0.02498551602373 -1.69607264883246E-01 8.01882826353445E-01 5.46550166772128E-02 2.90510710394717E-01 8.75059992166847E-01 -1.78345845402869E-01 -8.16487966278366E-02 2.99515929576027E-02 5.61296124418249E-01 - 0.07157294601612 2.84223140712417E-01 1.09716838728506E-01 9.38941060170742E-01 4.26396032225647E-01 1.74074663190517E-01 7.84518093729963E-01 1.50174720505430E-01 2.92582561651023E-01 7.81420085424873E-01 - -Na QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 10 1 - 379852.21273491339525 2.98523694799688E-05 - 56886.06435843584040 3.03655468774839E-04 - 12942.71851690826043 1.41662673077383E-03 - 3664.25425952143951 6.44479967989830E-03 - 1194.76833654666325 2.21982725493634E-02 - 430.95176726193574 7.30774219595531E-02 - 167.81421832304517 1.30425013180016E-01 - 69.34233969181835 4.47198388111909E-01 - 29.91648154227245 7.15664069898366E-01 - 13.47660764964489 5.14734055981498E-01 - 1 0 1 8 2 1 - 690.80452788668310 -1.72672604212998E-02 7.47304988076001E-03 7.05369773621052E-04 - 163.77159167199045 2.44407742581188E-01 1.36910900258201E-01 5.66568479896389E-03 - 52.84247866854174 -2.45738454037721E-01 -2.03434951293169E-01 2.94146594334949E-02 - 19.65971075444232 3.56990543628116E-01 -6.83229550881459E-01 1.07578678509624E-01 - 8.18725327874197 8.10340523220480E-01 2.53182041532634E-01 2.76081399965775E-01 - 3.58184419931632 -1.34518054319669E-01 6.19233852042086E-01 5.03722319151227E-01 - 1.51934568643818 -9.22509462651193E-02 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-2.07300406036776E-01 -5.44343048738979E-02 1.08528679552064E-01 -5.37786238647955E-02 -4.92269528685261E-01 4.16714668005107E-02 6.74563614135858E-01 1.90416027818726E-02 1.76546640915413E-01 1.94912530864860E-02 -1.81284145451881E-01 - 0.30562652203104 -4.95797180458350E-02 -2.98776990999213E-01 7.23895113848493E-01 -4.89757365909564E-01 -2.93597002911135E-01 -2.21983425008191E-01 9.22571000907402E-01 -1.29932558759151E-01 -8.49873436908267E-02 -2.18658143276483E-01 7.96761154291561E-02 -9.95552685864535E-02 6.30937711431768E-01 -7.20838490791405E-01 -1.35983442295627E-02 5.75243132404377E-01 - 0.15688676740026 -3.97484082326613E-02 -2.34884288565627E-01 4.96961764578624E-01 8.03529180923819E-01 2.04394854953137E-01 -7.15892659980283E-02 3.11379803789177E-01 6.73894997324622E-01 1.51189690528893E-01 9.77260882383254E-02 -5.31388938870780E-02 6.15711949644316E-02 7.02903231449388E-01 5.56541067166478E-01 -3.48948360426063E-02 7.30938531146137E-01 - 0.04897058574336 -6.18651688214270E-02 8.60610059960197E-02 2.09695052515225E-01 -3.29117634486292E-01 9.02867378393600E-01 1.36160769139462E-01 8.31846799056964E-02 -2.91159673524804E-01 9.37870327334044E-01 4.25749689693298E-02 1.78755317788309E-02 6.73608552055225E-02 3.26489013423304E-01 1.68088840696530E-01 2.95075018027828E-02 -3.04533853170559E-01 - 0.01586088530613 6.44393213875973E-02 9.88289595762987E-02 2.76643594155173E-01 6.34066300833463E-03 -1.93267160018810E-01 9.13181536389160E-01 9.57764426359016E-02 -1.59820015133843E-01 -7.38287840978946E-02 6.40349949509692E-01 7.49567118186862E-03 2.64691476412634E-02 -6.81512340222652E-03 7.16241124767068E-03 -2.50780141604594E-02 8.26996657049252E-02 - -############################################################################################################################# -# Magnesium -############################################################################################################################# -Mg SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 3 - 1 0 0 5 1 - 4954.04769020669755 -9.17369636805749E-03 - 745.09120022664933 -6.24393993199155E-02 - 169.13816460718576 -2.94905232015454E-01 - 45.39015357082479 -7.45321591334315E-01 - 14.01374178258544 -5.94595487981796E-01 - 1 0 0 5 3 - 24.82031468996902 1.07772959300756E-01 4.12866053243132E-02 -7.69921621545642E-03 - 2.49696149639772 -6.87673484081184E-01 -4.93259709947464E-01 5.07377259201045E-01 - 0.85054799279325 -5.59016422717446E-01 -7.53447824610853E-02 -8.18393945909653E-01 - 0.11750899906204 -3.99028629785533E-01 6.99255990494646E-01 2.69703470327244E-01 - 0.04507521449670 -2.09205545526101E-01 5.10249447110510E-01 6.52922026618131E-04 - 1 1 2 7 3 1 - 97.89019176487277 -2.02941672447843E-02 -7.33228584127918E-03 -6.03049650979182E-03 2.59831916783456E-03 - 22.62720083918956 -1.38700033823024E-01 -5.68266036407476E-02 4.15170781817567E-02 -5.47257613803957E-03 - 6.64612381567667 -4.53044826325421E-01 -1.71702859728995E-01 -3.60746895230751E-02 2.05430394487265E-02 - 2.21107822612212 -6.71789827336696E-01 -2.79264118036035E-01 2.32304170052729E-01 2.83702618485881E-02 - 0.77827762917391 -4.32100223759732E-01 -1.53626657253134E-01 -2.27287199408740E-01 1.88521992515330E-01 - 0.22941992104506 -3.05708482420722E-01 6.71578940133496E-01 -6.32873107740704E-01 7.05191493651247E-01 - 0.06043706981198 -2.08880303099267E-01 6.43915547561820E-01 7.00560856147827E-01 6.82569283692681E-01 - -Mg TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 7 1 - 31438.40844017430936 9.71151200475514E-04 - 4715.55105833376729 7.16586085730544E-03 - 1073.12176814529039 3.74165667198686E-02 - 303.64605594189726 1.42891033242964E-01 - 98.43931256601442 4.12095392215923E-01 - 34.86364219178671 7.29010419028321E-01 - 12.94664341813763 5.26166377792929E-01 - 1 0 1 5 1 1 - 179.62932658822916 1.60002560391080E-03 9.07097344418336E-03 - 42.01654919349959 1.91892393698639E-01 6.96022018510853E-02 - 12.31136304610023 3.94845313974487E-01 3.05663522237041E-01 - 4.18458759974657 -8.43197320845022E-01 6.23402783695153E-01 - 1.31657307152158 3.10306631110002E-01 7.16248582122881E-01 - 1 0 2 5 3 3 3 - 2.43212130293354 3.00272652589256E-01 -9.74546692026309E-02 -3.34297705279829E-02 3.42922601444966E-01 -3.48072400551372E-01 3.80342957103754E-01 8.41443923145678E-01 5.43871436460038E-02 6.53418617967235E-02 - 1.23443473382486 8.60078137327107E-01 -3.20698437998338E-01 4.87329792510207E-02 -2.81744102202113E-01 -4.55189405144945E-01 2.52398074671212E-01 -3.32750054068586E-01 5.08566382452777E-03 -6.22734463553014E-02 - 0.46193699509807 1.89989262432485E-01 -1.75060128384508E-01 -6.25381890778885E-02 7.89642214958591E-01 -4.75695935424320E-03 3.37727485917771E-01 -2.80059568725022E-01 6.60207206550381E-01 -3.46882261636342E-01 - 0.13475263250605 2.77594175079830E-01 6.66875716638302E-01 -6.89915658445837E-01 -8.77573292108149E-02 8.04173292193492E-01 4.45405132274817E-01 2.67716556928724E-01 7.00675835324126E-01 -3.05863345032711E-02 - 0.04622513659882 2.38636723747741E-01 6.42094875640806E-01 7.18757891305460E-01 -4.14473369250206E-01 -1.57895208535846E-01 6.92234685841985E-01 -1.76476652366105E-01 2.64945263858921E-01 9.33053927530280E-01 - -Mg QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 10 1 - 605967.74847619899083 2.71146943950687E-05 - 90569.08657916187076 3.03035865239578E-04 - 20574.26370027408848 1.28473573349437E-03 - 5818.63074428973141 6.35607017763567E-03 - 1895.60016912749848 1.96304410807802E-02 - 683.43407758275714 6.10178937419406E-02 - 266.09610063915392 1.89409451655825E-01 - 110.17644178903640 4.21685294895609E-01 - 47.75584597381503 6.86837351602112E-01 - 21.62026907793985 5.57143916616488E-01 - 1 0 1 8 2 1 - 893.26554879816365 -3.95042953625730E-02 4.04750125160856E-02 7.74453843848653E-04 - 211.70730389920405 3.00067676352867E-03 -1.17169512247814E-04 5.63312776468199E-03 - 68.52038695199816 1.89555602524833E-01 -2.23283695556136E-02 3.26000315634641E-02 - 25.65799980985226 9.74254498466729E-01 -7.26628830900017E-02 1.12485847827117E-01 - 10.58640237098044 6.08705906722957E-02 9.80125526228075E-01 3.34401480906181E-01 - 4.64136955584452 6.78014405811939E-03 -1.68296967016626E-02 6.00198173106796E-01 - 1.99175495057589 -7.39516614530863E-02 -1.54565388798229E-01 6.17071208337917E-01 - 1.10892552547095 -6.40874789778946E-02 -8.81110872585629E-02 3.65257123792141E-01 - 1 0 3 7 6 4 5 2 - 6.24400079214653 1.47486908669438E-01 -2.03405595924090E-01 -1.26790966946781E-01 -1.84141974102092E-02 -3.46483103665854E-03 -1.44139705545775E-01 -4.19990875728496E-02 2.07989951756820E-01 5.80923162341683E-02 -4.81977872970950E-01 9.96821172896327E-01 -1.22614418813331E-02 -3.26879607094454E-02 -1.20311598691964E-02 5.04739196084353E-03 7.19779640343503E-01 -3.78121341012885E-02 - 3.60794911383494 8.18664043549712E-01 -3.91284378125448E-01 -2.36287138886730E-01 -1.96228088946902E-01 -6.79678053725416E-02 1.69930043683285E-01 2.74734690426253E-01 -1.97938152493467E-01 2.72389854531579E-01 1.50370814501247E-01 5.84181640419832E-02 6.84786628605416E-01 -1.59977723529957E-03 1.97882592562703E-02 5.52661735720209E-02 6.91439544012361E-01 2.13468890212098E-02 - 1.45549885798981 4.86749256090404E-01 8.17402298270664E-01 2.60867321389485E-01 -5.21811648012791E-02 5.18922210356317E-02 4.26893021294556E-02 -8.39732379558238E-02 -2.23147225464976E-01 -3.69422045540695E-01 5.22313326290932E-01 -3.31335768521590E-02 6.65279833628949E-01 -5.07289823992395E-02 -6.17117560174179E-02 9.86473675960930E-02 -5.79454583902195E-02 -3.47803357776523E-02 - 0.60067393353071 2.27649486761302E-01 -2.84597310910724E-01 6.84111058206358E-01 4.12447021089462E-01 -1.17801764056112E-01 -4.58990819142836E-01 9.40532158298286E-01 -1.20421605255287E-02 -7.39373762420291E-02 7.41147277765938E-02 3.83627052585211E-02 -7.11068588751290E-02 9.29406291756487E-01 6.57467191590898E-02 1.16203044198231E-01 -1.83353371196263E-02 2.01360199689649E-02 - 0.19974418357910 1.09521955544450E-01 2.05456175309615E-01 -5.83051206640539E-01 7.00120734479456E-01 -2.24218535731093E-01 -2.44406116198373E-01 6.31483118999088E-02 8.83350192105778E-01 -3.20955278636833E-01 1.98506812795401E-01 4.33392868749129E-04 1.11384324459963E-01 4.25875607043178E-02 9.40673203976099E-01 5.83995144618809E-02 1.14069152649405E-02 9.81032768167577E-01 - 0.08635517953170 8.48538824376737E-02 -7.25982691349630E-02 -5.40473614648996E-02 2.68230679004638E-01 9.54948763245854E-01 6.33612307420149E-03 -1.70336573554165E-02 2.93952308921996E-01 8.23086299229368E-01 3.04512067164893E-01 -1.80019693072429E-02 7.94677334905103E-02 1.41263073984863E-01 -2.51738994342060E-01 7.52573474007416E-01 2.14560467746887E-03 -1.80895518394851E-01 - 0.03214197278379 -9.61396545111148E-03 -9.43281704037587E-02 2.21727112735384E-01 4.75608342303889E-01 -1.28830205968175E-01 8.23454965905530E-01 -1.63788968660014E-01 -3.00906643153931E-02 -2.51390967301102E-03 5.78488712632243E-01 6.40917915704792E-03 -2.54050978176132E-01 -3.32852064327760E-01 2.07591199538565E-01 6.35537871577731E-01 2.10362353732572E-04 3.67551492031295E-02 - -############################################################################################################################# -# Aluminium -############################################################################################################################# -Al SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 3 - 1 0 0 5 1 - 5887.76564985927780 8.08329183631207E-03 - 885.61793120195614 6.46609272511959E-02 - 201.17662046469465 2.73825762630539E-01 - 56.17289934655495 7.31654464730571E-01 - 16.85699811380921 6.20850079197652E-01 - 1 0 0 5 3 - 29.25006508324461 1.15110742820419E-01 3.54642271544876E-03 -2.94292705038565E-02 - 3.02754908288506 -7.24058083829591E-01 -2.73522095997273E-01 3.58785941291633E-01 - 1.08659153844896 -6.75452003877098E-01 1.86792747247580E-01 -3.85985822122173E-01 - 0.22740617710523 -7.87081700691270E-02 9.32462804807733E-01 5.15666841482762E-02 - 0.09327756840295 7.68261356150844E-03 1.44203582178042E-01 8.47798554242522E-01 - 1 1 2 7 3 1 - 145.05298360697188 1.66692313111525E-02 -4.19791359422863E-04 -3.58736644292308E-03 -2.66042201096219E-03 - 33.68554703246697 1.07745121687986E-01 -1.36513924113383E-02 8.02263547626426E-03 -4.55689330885671E-03 - 10.28701172852607 3.97853545398269E-01 -9.93445941870373E-03 -9.68224337333587E-02 2.86006828619727E-02 - 3.27517801560679 7.61624363825554E-01 -1.13823439041484E-01 7.41949928158196E-02 -9.86853680211961E-03 - 1.05469266435421 4.89490843752306E-01 7.42326219376125E-02 -2.06707694420671E-01 2.97305507031039E-01 - 0.28043016647681 5.06060521158605E-02 9.88365732912790E-01 -4.17473082136354E-02 9.06700787042111E-01 - 0.07189925653065 8.71306587441356E-02 6.61943377133160E-02 9.69831108396320E-01 2.97590134355193E-01 - -Al TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 7 1 - 37792.56256756838411 9.09337569564655E-04 - 5668.10738441039757 7.10540188433798E-03 - 1289.98292557280092 3.61225778459696E-02 - 364.87799784542312 1.40425145154020E-01 - 118.65337587194450 4.01302216640450E-01 - 42.00868565208583 7.30449771585148E-01 - 15.35619563734271 5.33220673322170E-01 - 1 0 1 5 1 1 - 452.52843562175730 5.69256622031881E-03 2.54290880170900E-03 - 107.11902282211017 4.65465272145027E-02 3.05577895912985E-02 - 34.04765477369258 1.89715938771728E-01 1.14480401194384E-01 - 12.52525467714786 2.11066712575279E-01 4.35472104638879E-01 - 4.33379844606489 -9.57736770158024E-01 8.92366538443636E-01 - 1 0 3 5 3 4 3 1 - 4.14836636150771 -6.19409756382969E-02 -2.05181795445220E-02 1.65621376853519E-03 2.43415856386109E-02 -4.79669545553164E-03 6.69279722183677E-02 -3.02877630491054E-02 4.04151551655524E-02 -1.68119424747670E-02 1.15243663572651E-01 -1.11719755172364E-02 - 1.60919108934791 9.64446866225657E-01 -5.20412004737789E-02 6.11398828867050E-02 9.88161789834027E-01 7.89896112531859E-02 -1.27670780068058E-01 2.81427248277885E-02 9.92245400935861E-01 -3.63119126689742E-02 9.99466508625706E-02 4.68584000078085E-03 - 0.61344392849667 2.52688741782657E-01 1.02394027456608E-02 -2.31960941502284E-01 -1.05868758786936E-01 9.65598768746521E-01 -2.33172307772070E-01 -3.96423765965273E-02 2.96432079279401E-02 9.96860306073303E-01 7.29825972683568E-02 4.88882127585856E-01 - 0.20148950074229 4.63827325396634E-02 9.97322884055101E-01 -3.91020372678385E-02 1.01174344552147E-01 2.47033675042113E-01 9.58917067929705E-01 7.20297619368867E-02 -9.59835919405543E-02 -6.73757879231103E-02 9.58590506862336E-01 8.68954754083211E-01 - 0.06449375067861 1.61234702762517E-03 4.59666980851799E-02 9.70012538050633E-01 -3.87210826032430E-02 1.81937961175794E-02 -7.30037682102458E-02 9.95756412895163E-01 -6.10254853033220E-02 -1.13506372388098E-02 2.29144813681401E-01 -7.59284567856043E-02 - -Al QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 3 - 1 0 0 10 1 - 754550.79416288807988 -2.67042166961744E-06 - 112999.47955828688282 3.86837837999603E-04 - 25715.72291104311444 1.04540206605284E-03 - 7283.55397609118609 6.56817650510467E-03 - 2375.98012676984536 1.57347560495144E-02 - 857.65140423217849 6.20603517175404E-02 - 334.45662524365451 1.93120055094792E-01 - 138.45714468505830 4.53178339638849E-01 - 60.10395223748326 7.10270113784954E-01 - 27.17039384721344 4.98705272685482E-01 - 1 0 1 8 2 2 - 1489.68167066262981 -7.00686537050163E-02 1.84741142228699E-01 -1.08673902457718E-04 2.19379469350332E-02 - 353.03274185352365 -5.28797571957293E-02 5.65251198946960E-02 2.45847362269013E-03 4.93836503021066E-02 - 114.39389477704206 1.11234723241736E-02 -1.83622079333823E-01 1.58268270700936E-02 8.05358530439759E-02 - 43.23301167674850 4.63005830305161E-01 -3.49276643603390E-01 7.07234808057899E-02 9.45679531824619E-02 - 17.92351074830427 8.75444300900937E-01 1.56175998280279E-01 2.05076039001502E-01 1.59786765040928E-01 - 8.02337825619111 3.91985742435042E-02 8.76916385029519E-01 4.21907209582312E-01 2.99888816705967E-01 - 3.69707089789282 3.57474453543233E-02 -4.16567554449023E-02 6.16413707644985E-01 5.17136171974538E-01 - 1.73643612434094 -9.26220948896899E-02 -1.08884366907847E-01 6.28262612815946E-01 -7.73793206961941E-01 - 1 0 4 6 6 4 4 2 1 - 4.67590629169990 9.89740642779415E-01 2.68606323221821E-02 1.31868854484941E-02 1.04865975931078E-01 -1.34560357787975E-02 9.13243379781827E-02 4.78189045677197E-02 -3.95473096447058E-02 1.37748289746798E-01 -1.32343717183123E-01 -5.58715071225370E-02 -3.06683931049603E-02 5.93233109249973E-03 2.57298881595515E-01 -6.92880328367942E-03 2.92321959456281E-01 -3.49116330232779E-02 - 1.89785953080262 -3.26698892439790E-02 9.85349330544865E-01 -7.72380320034549E-02 -1.98909607044931E-02 -1.23492388282598E-01 8.00477436428927E-02 -1.76986164912009E-02 -7.44764174225917E-02 8.63160385347978E-02 -9.90174305062866E-04 9.95702341819130E-01 -7.67926033968730E-04 1.46947672223634E-02 7.00294640580354E-02 -5.40124616571890E-02 -2.34279339211666E-01 -8.01896955148593E-02 - 0.75606862416199 -1.73992354398809E-02 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-8.82496986965603E-02 -8.24248737035741E-02 9.92482391084379E-01 -3.44438923863824E-02 1.29554489179424E-02 -1.13078139742878E-01 9.92374501940459E-01 -6.29554636350571E-02 1.75001307873770E-01 2.43581082505284E-02 -6.63137740448836E-02 -4.15371998214924E-02 -5.99362050420123E-02 4.66830318968192E-02 - -############################################################################################################################# -# Argon -############################################################################################################################# -Ar SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 2 - 1 0 1 7 2 1 - 11797.29251815874159 8.30263860236788E-03 -2.98426999811062E-03 -1.64466572622534E-04 - 1774.33091455036106 5.91076963295339E-02 -1.86760118146034E-02 -1.90868477749967E-04 - 403.15326304889169 2.70477336892243E-01 -9.74281089764066E-02 -1.05208470435973E-02 - 112.29513287353208 6.64615856224018E-01 -2.55512386279230E-01 -5.05076989572059E-02 - 37.23617188451058 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-############################################################################################################################# -# Calcium -############################################################################################################################# -Ca SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 4 - 1 0 0 6 1 - 35138.80716151116212 2.97122233897138E-03 - 5276.36601966199123 2.12185600593729E-02 - 1200.54781237452130 1.08280951206506E-01 - 338.73392793875371 3.61820992113358E-01 - 108.87085997490978 7.56951668138722E-01 - 36.27717546571434 5.32846996726776E-01 - 1 0 0 8 4 - 72.98864328779729 -1.39015452896556E-01 4.44168077408152E-03 -1.23097939486339E-03 2.78865356962555E-02 - 8.32396309258465 7.72566322015616E-01 -8.07360767629714E-02 1.59019059955202E-02 -1.32816542739003E-01 - 5.32835312043113 1.03568100336774E-01 -1.29951795381548E-01 4.15654021347402E-02 1.55548465987939E-02 - 3.14740452348911 5.73421869341739E-01 -1.17577720995480E-01 1.36347732269230E-02 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9.76639858824695E-01 -2.77757102018526E-02 4.26722934380615E-02 2.21455900706185E-02 9.97607835219220E-01 3.03754883202605E-02 4.53307421952977E-02 -4.84201273226078E-02 9.95568102417038E-01 2.41190437353933E-02 -2.97944214348340E-02 8.96624342218835E-04 6.24799612171369E-01 1.99118169570307E-02 - 0.08116601422496 -1.92157435954785E-02 -8.44687719664020E-02 1.07217953911517E-02 9.92918288271996E-01 6.15138917515975E-03 -8.55578805700081E-02 -2.73635427823348E-02 9.93602056144651E-01 -7.42494147893750E-03 1.38365320733861E-02 -2.80092947679975E-02 4.79305767188990E-03 2.80494701252257E-02 -1.58537587766618E-02 -1.07198139721724E-01 -4.79491304750661E-02 - -############################################################################################################################# -# Bromium -############################################################################################################################# -Br SVP-MOLOPT-PBE-ae SVP-MOLOPT-GGA-ae - 4 - 1 0 0 6 1 - 113286.50070637895260 2.73679070406414E-03 - 17009.60150593013896 2.04224830435350E-02 - 3870.15111125195654 1.02258486786087E-01 - 1093.06469645727907 3.50861576287240E-01 - 356.39209644773683 7.35115712366502E-01 - 122.33734910491883 5.70630947075535E-01 - 1 0 0 8 4 - 236.68890020910689 -1.42377940387386E-01 -1.53356321726189E-02 -1.32453049271746E-03 1.24807446279851E-02 - 28.29552011608497 8.20039242753422E-01 3.36232154065049E-02 -7.91673129395208E-04 -1.59723257717162E-02 - 11.59544741922181 5.50573510010224E-01 2.70199197152304E-03 -7.26523054268614E-04 4.79653197682448E-02 - 21.25301253282698 5.85118363999994E-02 -1.75461480304077E-01 -4.80148175588570E-02 -1.06216404025967E-01 - 3.82022978092594 -1.03751666966927E-02 8.35127863437438E-01 5.90062980551844E-02 5.42767037570422E-04 - 1.63946176354510 -2.25627503854966E-02 5.14357815804242E-01 -1.71512988697568E-02 -1.48543728161790E-01 - 0.42384803033618 6.35649499365479E-03 -6.42930391423643E-02 9.51412159558787E-01 -3.00656087068082E-01 - 0.15923499550744 -7.22569678405151E-03 4.12814739299527E-02 2.97876922087396E-01 9.34637310925979E-01 - 1 1 1 5 1 - 1560.24830420641410 1.25122692983022E-02 - 368.41679118049291 9.46399988480796E-02 - 117.27927480988920 3.74366734991600E-01 - 42.15612905782969 7.70798878482013E-01 - 15.63041779771482 5.06562286789732E-01 - 1 1 2 7 3 3 - 104.89886226826710 -1.02224396247013E-02 -1.77512940281584E-02 2.24631079508638E-02 5.47541844817148E-02 -2.06028605361001E-02 7.33326240014467E-02 - 29.94506237918729 -4.28496934700606E-02 -5.95434995860600E-02 6.73603505250562E-02 2.09945472349178E-01 4.34044132635983E-02 -1.00647203378275E-01 - 9.65337341802465 4.10185394057782E-01 6.03680833186423E-02 -4.14607187015686E-02 5.52788868927752E-01 1.79682244034756E-01 -1.30421441693132E-01 - 3.61786935754580 8.58220425478026E-01 -6.16671755666301E-02 2.80908055242612E-02 7.46316705796560E-01 -1.24875884208157E-02 6.67542196329500E-02 - 1.34807183343949 3.00088145767200E-01 2.48448771880308E-01 -8.93512836581095E-02 1.46513277788918E-01 4.92066394838714E-01 -3.83806078998553E-01 - 0.40983130827127 -5.14132446328857E-02 9.62667921958878E-01 1.62087522645095E-02 -1.77548551192702E-01 8.43885507902541E-01 3.62241977276298E-01 - 0.12283059264340 2.38502062452763E-02 1.53621930069012E-02 9.92070326069051E-01 1.93316037517043E-01 -1.04775202140300E-01 8.27345291906463E-01 - -Br TZVPP-MOLOPT-PBE-ae TZVPP-MOLOPT-GGA-ae - 4 - 1 0 0 8 1 - 565073.22118037915789 3.99516677727690E-04 - 84701.72704296337906 2.99953385158423E-03 - 19276.44264374252089 1.59602629021429E-02 - 5456.51274815238412 6.39114559159112E-02 - 1776.82757982094381 2.10150243575377E-01 - 639.13306202204126 5.01560544209896E-01 - 248.98086519111993 7.31894670698252E-01 - 98.59931534744351 4.05284499598096E-01 - 1 0 1 6 1 1 - 3019.59229611025467 -5.79767120346481E-04 4.15767459643464E-03 - 715.51151128109268 -2.81318787228155E-02 3.55511334555379E-02 - 230.06307200774307 -1.22976594819926E-01 1.62912381927296E-01 - 86.18707961288328 -8.51131334041558E-02 4.82844251881620E-01 - 34.55960726804160 6.47800622468112E-01 7.52476891716471E-01 - 14.30487932077407 7.46455039803577E-01 4.15714255618387E-01 - 1 0 2 5 1 1 1 - 168.70206026494347 -1.42020355408387E-01 -8.94454382307488E-04 1.71629607708441E-02 - 49.90606764937369 1.86329136073248E-01 -4.41363801581103E-02 1.04253780373630E-01 - 18.22159604978471 -3.28304881266732E-01 5.74525561755956E-02 3.95479879421758E-01 - 6.96845316295950 8.31603702300171E-01 6.48884488978932E-01 7.16208119865607E-01 - 2.89997582210675 3.81789024144171E-01 7.57429405059862E-01 5.65224005210775E-01 - 1 0 3 4 3 3 3 1 - 3.03028994946560 9.20935806045223E-01 1.88997299046597E-01 -7.29264471646356E-02 8.06678176422275E-02 -1.16274334662205E-01 2.50605410807326E-02 2.56207736166861E-01 2.38110565915873E-02 -1.83722960063551E-01 2.45416768152676E-02 - 1.18942401700282 3.37419767907124E-01 2.19814021092516E-02 2.29661930700243E-02 9.96693998804077E-01 9.77499791869839E-03 -1.17323961167989E-02 9.60896806062087E-01 9.62710560132231E-02 8.41272429668651E-02 2.75910378251013E-01 - 0.38314620634303 -1.85281265774550E-01 9.81707172869998E-01 6.49885219309196E-03 -1.03764816916835E-03 9.90764592548058E-01 -6.64730588777015E-02 -1.00365692509923E-01 9.94330650564426E-01 3.40142928937670E-02 9.42936182919466E-01 - 0.11900475112660 6.07946866289956E-02 6.91850055993613E-03 9.97051679804004E-01 9.62804398912108E-03 6.90670012931776E-02 9.97404457883331E-01 -3.10105110395623E-02 -3.83598058678047E-02 9.78780623436742E-01 1.84776958016265E-01 - -Br QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 4 - 1 0 0 11 1 - 10629044.22998351603746 2.20000689636195E-05 - 1591918.27267376380041 1.18492787573332E-04 - 362334.00671384145971 7.57327864247573E-04 - 102643.10643995473220 2.76386415766309E-03 - 33489.80796310193546 1.35620684074616E-02 - 12091.22216237757311 3.74810903998498E-02 - 4716.22094337003364 1.01130661500367E-01 - 1956.16727850481857 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1.32358914353546E-03 - 180.82297604246133 5.13874685713832E-03 -2.23659690586989E-02 -1.12501940666263E-02 -1.42153889157603E-01 2.17514973748696E-02 -6.24338096814081E-02 4.84324328690017E-02 9.98004644942062E-03 - 70.00446014529651 9.95753404889707E-01 5.40627408190503E-02 2.61769314068217E-02 -2.29849094680219E-02 7.48422507524163E-04 -9.62944869848382E-02 5.27414176346164E-02 5.53008235317076E-02 - 30.32418648921326 -6.04978133640447E-02 9.93531387605561E-01 2.48576785670736E-02 -2.71814112157890E-02 -2.58583585569641E-02 -8.22564401717023E-02 4.53813447487098E-03 1.73808514601469E-01 - 14.05488088907709 -1.48368574808585E-02 -1.52613666213987E-02 9.86115375448789E-01 3.87926266564493E-02 -7.62710620833444E-02 3.50111345602003E-01 -1.05483032925524E-01 4.38146738137852E-01 - 6.65263701291652 2.41092150431721E-03 -2.11027584440891E-03 5.10631790525137E-03 9.41717654299700E-01 1.41551103205366E-02 9.25962199644207E-01 4.47851047448273E-02 6.16863223849416E-01 - 3.26267689846069 4.59646146323654E-03 3.61441413219892E-02 5.84616024493207E-02 2.84269407709916E-02 9.89077587478138E-01 4.03047155229644E-03 9.90792544634219E-01 6.27804320528824E-01 - 1 0 4 6 4 4 3 4 1 - 12.69906724561855 -1.45654168571778E-01 -1.17111377208473E-01 -1.00466176078153E-01 -3.11340354050539E-02 3.83000658979533E-03 3.02244383846275E-02 -3.25022730970342E-02 2.05251370745009E-02 -7.00445725182696E-02 3.92603784867398E-03 2.82623281273084E-02 9.99694831618784E-01 9.10053564354076E-03 1.24241838655008E-02 2.46509416055088E-03 -1.99683014067602E-02 - 3.99303255990626 -1.35580286729473E-01 -2.41349388647599E-02 -1.24374325306476E-01 -3.79839389133551E-02 4.59992720335287E-03 1.30409727553107E-02 -2.85337692580770E-02 -2.69737796231443E-02 -4.16281368366972E-02 -1.01267127105609E-02 5.41771712238483E-02 -9.09476508519911E-03 9.98220499405527E-01 -8.30947372639269E-03 -4.28396724909694E-02 2.26306135505871E-02 - 1.53963147259810 9.77504175506415E-01 6.91104417288878E-03 1.50222897418574E-02 3.42371879918489E-02 9.98878110669175E-01 -3.48137807689655E-02 3.08230740918182E-02 -8.10776128898851E-03 9.96602082047491E-01 1.07039607670328E-02 2.81241601387998E-04 -1.31803012185120E-02 2.85310407783452E-02 6.62147647568638E-01 -2.13794383515146E-02 5.23121031957959E-03 - 0.62746120439955 -3.54356107873478E-02 9.76898632256042E-01 1.61149866572667E-01 -2.23705590096288E-03 3.45890650118173E-02 9.98686990925703E-01 8.42235129240294E-03 1.65696582710484E-02 -1.08190394871251E-02 9.99836308956711E-01 -6.58584555924403E-03 -5.16593273910839E-03 -1.48276419936755E-02 7.49173873190708E-01 1.09330990427352E-02 9.98376665787247E-01 - 0.24586599735428 -4.00888653246971E-02 -1.76705578493855E-01 9.73241626692267E-01 -4.13272627102598E-02 -3.04567303356005E-02 -6.83045615833249E-03 9.97333883891555E-01 4.93735309098094E-02 3.85501825195738E-03 7.09885775062171E-03 9.98060909508651E-01 -3.31209619767811E-03 4.32628112523843E-02 5.49949924947796E-03 9.98707590976866E-01 2.79038669534737E-02 - 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7.58547047244681E-01 - 14.95899545158978 7.42484029787347E-01 4.17718121942113E-01 - 1 0 2 6 1 1 1 - 186.33033860150766 3.73160953038102E-03 -2.59470675704380E-03 1.55447387679806E-02 - 55.17658753561247 -2.39374905817068E-02 -4.20101695490199E-02 1.04356179167712E-01 - 20.26209185449347 -3.11868620575296E-01 3.00583122353693E-02 3.72398515802342E-01 - 8.21672761756262 9.59144682157112E-02 5.59223865262720E-01 6.55789101785852E-01 - 3.66194066372598 9.21431196677123E-01 7.51082463073077E-01 6.38558437407120E-01 - 1.65452696068405 -2.09561446150020E-01 3.47086031412345E-01 -1.11226212690386E-01 - 1 0 3 4 3 3 3 1 - 1.65194800002528 9.80975965166039E-01 1.82768827462570E-01 6.37693581747623E-02 6.65129056203569E-02 -5.58108400649736E-03 -6.40429929012714E-03 6.75453201169925E-01 -7.36684739512001E-01 -3.20816443784797E-02 1.73519741361058E-01 - 0.64319691614947 -1.84364242236695E-01 9.53862022576836E-01 1.45313921086543E-01 9.95075294419954E-01 -5.46047704550482E-02 -4.85892157989598E-02 7.36332492764953E-01 6.71997958426862E-01 7.57070874934342E-02 8.62556006894305E-01 - 0.23217605555768 -4.66937060966841E-02 -1.04812391969288E-01 9.59618848497564E-01 6.33745050827106E-02 9.78878039780984E-01 1.94358466973123E-01 -3.88905222277593E-02 -7.43580533528624E-02 9.43020208319830E-01 4.43677117367063E-01 - 0.08260497851307 3.89317320704343E-02 -2.13909233281926E-01 2.32269237964572E-01 3.72137599081356E-02 -1.96938959526555E-01 9.79705496245939E-01 8.05980202628243E-03 -1.36094945474661E-02 3.22416022706159E-01 1.70407305751241E-01 - -Kr QZVPP-MOLOPT-PBE-ae QZVPP-MOLOPT-GGA-ae - 4 - 1 0 0 11 1 - 11713823.04609591327608 3.47523806862986E-05 - 1755253.39149286481552 1.22482522174767E-04 - 399717.47499052924104 7.35735536929334E-04 - 113285.79028339980869 2.94459942219444E-03 - 36977.18777025015879 1.29067432773865E-02 - 13355.00482414292128 3.69998410038475E-02 - 5210.83314434133899 9.70381751262384E-02 - 2162.09938649063861 2.69024782686026E-01 - 943.28118742164088 5.31366614557439E-01 - 429.22763224055683 7.41148824077099E-01 - 202.36113390694430 2.91568859676809E-01 - 1 0 1 10 1 1 - 28609.38901308097047 -3.83251214275405E-03 1.09687158692582E-04 - 6773.09716142713114 4.42041052022922E-03 9.68613122349290E-04 - 2199.80557527722794 8.29129540172497E-03 5.60873005671103E-03 - 841.57097743476345 3.58495008893952E-02 2.43333783192682E-02 - 356.88601820091924 4.43043699165254E-01 8.50823178035219E-02 - 162.74333259114982 8.89344991249315E-01 2.34103886703805E-01 - 77.99257011454732 -9.16470371819074E-03 4.80928881358536E-01 - 38.70592271919226 -9.24913122130788E-02 6.65650175900410E-01 - 19.54416948476376 1.23834560000152E-04 4.96267318700973E-01 - 9.75916818134384 -5.24495637125567E-02 1.29104030997285E-01 - 1 0 2 7 3 1 1 - 665.38977531990952 9.36580455850156E-02 2.29994911143038E-01 -3.21950600133063E-01 7.05770794324348E-03 1.37910247626236E-03 - 200.17308864308762 5.35288127627676E-01 -1.08203346077822E-01 5.52566851016000E-03 1.91827517350462E-02 9.82576608627142E-03 - 77.48482122413995 8.33324672066126E-01 5.76756612162464E-02 -5.53900447359653E-02 1.13743560265861E-02 5.61904621238594E-02 - 33.64732699858989 -3.61371005283146E-02 9.28719941336230E-01 -5.91347243758221E-02 -3.30980689021372E-02 1.75749183674124E-01 - 15.67077435161998 7.29557648501877E-02 1.42369697427373E-01 9.38426413220100E-01 3.24461525092232E-01 4.55177007604741E-01 - 7.45731311079521 4.54600625118263E-03 1.27907453453733E-01 -8.01312556046179E-02 9.06167000841384E-01 6.39871119904808E-01 - 3.70588293003919 -6.01305414214040E-02 -1.81432406198523E-01 -5.18377683229589E-02 2.68222739482215E-01 5.90961293538862E-01 - 1 0 4 7 6 5 3 4 1 - 14.19999091724508 -2.01091482455428E-01 -1.49549866961473E-01 -1.08695747832387E-01 -7.05492701134622E-02 -2.26047181005492E-02 -1.35028894631095E-02 -3.04917951282264E-02 5.00423235015717E-02 -4.44966935814443E-02 -1.27729590482505E-01 1.52531421302138E-02 -6.56851988332458E-02 6.65495612965558E-03 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1.75615187296140 -6.55726513368143E-02 -3.36083244843695E-03 9.88239927748054E-01 3.40849373207632E-02 2.13325419266725E-02 8.40511825676139E-02 6.88592021693580E-01 4.24638813596118E-01 -2.81160738730049E-01 4.96361767875489E-01 -1.06561228006942E-02 9.94618174314446E-01 -5.16562250591999E-03 1.51300288655616E-02 -1.26550802692072E-03 -7.10664062225465E-02 1.31267915854996E-01 -1.31956195033003E-01 -9.40991397352920E-02 - 0.66922900800752 -9.25582098278986E-02 -6.57809408448145E-02 -4.60750356192356E-02 9.87943535977097E-01 -7.68044264840385E-02 4.14103998006208E-02 -3.62530991244081E-03 7.98547386581617E-01 2.49968618365204E-01 -5.36466603052967E-01 -3.43520228567597E-02 1.78090293237567E-03 9.96241912735352E-01 -3.93697093260477E-02 -1.14589732230156E-02 3.66675671208291E-02 9.87083872930471E-01 4.94892255154820E-03 9.94264741527182E-01 - 0.26000496027783 -3.69031249235774E-02 -7.54565370917936E-03 -3.31588853896737E-02 6.86548818960920E-02 9.94409160615768E-01 6.03397058832432E-02 -2.08539112050300E-02 5.52631526178441E-02 8.74597190536149E-01 4.69092835072612E-01 4.86178632145657E-02 -8.91947031456830E-03 3.77021942438850E-02 9.93964607946351E-01 1.22548291339291E-02 1.02590591577649E-02 7.74781505870266E-03 9.89336079013171E-01 -4.40668569232883E-02 - 0.09347191016681 -2.98051972429124E-02 2.40006651704880E-02 -8.29316791625388E-02 -5.12451534674343E-02 -6.03328410563777E-02 9.92664138390955E-01 6.57324353290239E-02 -5.73876452564948E-04 -1.42842774776223E-02 -6.89863728917657E-02 9.94820883377941E-01 1.40335771762435E-02 -4.67623555108506E-02 -7.14792601917276E-02 1.89794449810169E-02 -2.45558233803915E-02 8.18998347205584E-02 5.67305693710206E-02 5.59573993088768E-03 - -############################################################################################################################# -# Rubidium -############################################################################################################################# -Rb SVP-MOLOPT-PBE-GTH-q9 SVP-MOLOPT-GGA-GTH-q9 - 1 - 1 0 2 7 5 3 2 - 4.10101112511549 2.95968876810120E-01 1.65807931022018E-01 4.39179346228600E-01 -2.13768795662845E-01 -5.41005686617618E-03 2.25260197163364E-01 -1.06278884976416E-01 -8.73220545919308E-02 -5.02761347157431E-02 9.77281707346282E-02 - 3.46788435276537 -4.19565982941647E-01 -3.75188850537982E-02 -5.01647246584562E-01 2.99358747278314E-01 -1.00555708782208E-01 -3.44126720623918E-01 1.75367126881985E-01 1.80044165392971E-01 6.07503715234263E-02 -1.29352834376330E-01 - 1.30054866749500 -1.77550785916639E-01 6.00377563705545E-01 3.21347617269589E-01 -1.28286283974546E-01 -3.13970456909510E-01 1.30746724015958E-01 -9.11470676766377E-02 -2.60903686754275E-02 -5.37822983946082E-02 7.05591569636425E-02 - 0.58884332186761 7.05363263863806E-01 -3.56363070314186E-01 -3.44660208177100E-02 2.04826577881422E-01 -1.06724699282953E-01 2.86567747160518E-01 -1.19339859178984E-01 -5.24992297569207E-01 3.72051261092586E-01 9.36621501271288E-02 - 0.24750543171529 -3.84258825729021E-01 -5.93613878942075E-01 3.09761838799887E-01 -4.79690767951630E-01 2.35940014411186E-01 5.55998881306013E-01 2.26362048185773E-02 -3.86087271112983E-01 4.49134944737409E-01 4.99865856532215E-01 - 0.05819512635840 -1.15916672458709E-01 8.98204593884092E-02 4.14632304336597E-01 6.36395146544018E-01 6.23437968754004E-01 5.39570822203028E-01 6.80033479067098E-01 4.44173184518442E-01 1.89865718441685E-01 6.94145291021122E-01 - 0.02521109714743 2.14973659375288E-01 3.51008624099689E-01 -4.27956772990374E-01 -4.13731711817450E-01 6.59961423253315E-01 3.62418868143757E-01 -6.87345218257703E-01 5.80782350527677E-01 -7.84025405527760E-01 4.77768036093178E-01 - -Rb TZVPP-MOLOPT-PBE-GTH-q9 TZVPP-MOLOPT-GGA-GTH-q9 - 2 - 1 0 1 5 2 1 - 6.99759513738450 5.07381082846698E-01 6.76108492563538E-02 1.43248437576511E-01 - 6.65351914288335 -7.74502313025432E-01 2.91311903638580E-01 -1.32833848421182E-01 - 3.09614073259676 5.93239969911954E-02 5.89738412844870E-01 -1.40110265492288E-01 - 0.69581404248200 3.20786775050491E-01 4.25774298026225E-02 6.21257720515672E-01 - 0.26198549964164 -1.90491764182241E-01 -7.48973907921977E-01 7.45817009761013E-01 - 1 0 3 5 4 3 3 1 - 0.59184032356338 9.37194690272216E-01 8.26565461399673E-02 5.63574716853677E-02 -6.20611149458343E-02 -4.74674905341605E-01 2.94854089077881E-01 3.43766245315220E-01 1.70662176889791E-01 1.00297956657582E-01 -4.83113652898136E-01 2.48489240719743E-01 - 0.29968512237322 -2.43592107283614E-01 -3.34033294287275E-01 -3.67825642122315E-01 -6.35445158247764E-02 -4.48846128173961E-02 2.92643510875844E-02 -6.02321996868562E-01 2.99274029885575E-01 -1.03075570090579E-01 -6.03728655526343E-01 1.28645049869934E-01 - 0.08855141746356 -1.24654626237530E-01 8.43197378152358E-01 -1.82025221031834E-01 4.19298175829718E-01 4.93370002673841E-01 -2.99997198897228E-01 -3.62463431535228E-01 7.29399779278989E-01 -4.51419303792042E-01 -1.33606533190650E-02 9.37585093678548E-01 - 0.03215560875766 -8.44696714667760E-02 -2.06839538414402E-01 7.54468876076724E-01 5.55576571803214E-01 6.86105594829244E-01 6.45978918620475E-01 2.59537855844260E-01 5.26685926092937E-01 8.17690690781013E-01 2.14367548275887E-01 1.97020405874938E-01 - 0.01250616063118 1.99135874604676E-01 -3.57526559171915E-01 -5.09089055394414E-01 7.12484543782905E-01 2.41897207459687E-01 -6.36331345496365E-01 5.65944646457245E-01 2.68118208368385E-01 -3.26983628206053E-01 5.96641396543054E-01 6.18118125535163E-02 - -Rb QZVPP-MOLOPT-PBE-GTH-q9 QZVPP-MOLOPT-GGA-GTH-q9 - 2 - 1 0 2 5 2 1 1 - 7.45885786612134 5.93270725483321E-01 -1.12484097708643E-01 1.79924353591981E-02 -1.65415117846839E-02 - 6.82004678508133 -7.91394939725312E-01 6.39046135209607E-02 2.42589219753459E-02 -1.61995302945568E-03 - 2.98610695512876 1.18086427839837E-01 9.80758261307419E-01 -3.40858996449260E-01 3.25240231164308E-02 - 0.99348237870640 -7.46318597628676E-02 -9.17197865406712E-02 3.74817600790249E-01 3.98507430631842E-02 - 0.54673613204659 4.70061350253942E-02 -1.13860624307051E-01 8.61634892313376E-01 9.98537861243976E-01 - 1 0 3 6 5 4 3 3 - 1.24698311642813 -5.35533530567789E-02 -2.33094612128089E-01 -7.36413975968537E-02 -2.48728189697971E-01 -1.91262617326466E-01 6.54653830636481E-02 3.58026984074180E-01 -3.26466572031624E-02 1.04306722400703E-01 -8.64736718796048E-02 6.93786878016721E-02 4.72520525468501E-02 9.96073936001056E-01 1.53856105032884E-02 4.93036231503121E-02 - 0.57317322893648 9.78042650774888E-01 -2.02381701567708E-01 -1.85827034527114E-02 2.85846808065924E-02 -3.59454693152978E-02 8.16024034579172E-02 -9.78015872124492E-02 -1.32094065973679E-01 1.72088166020047E-02 -7.22736127436108E-02 5.61560954093817E-03 -2.74276929466710E-02 -6.70114863673971E-03 9.77434405185686E-01 4.61849306255476E-02 - 0.24643876247401 1.87921531673000E-01 9.11574960657118E-01 -8.51754351869161E-02 1.15169370103849E-01 1.53413565120253E-01 9.80841283964765E-01 -1.28503813733755E-01 -9.28671953325797E-02 -3.60722726897516E-02 5.23497066628567E-01 -5.07038283790578E-02 9.24094356363315E-03 5.85485438711918E-04 1.06842800058858E-01 -1.37890941380827E-01 - 0.08494486649599 1.46756566633938E-02 -2.34393774652911E-02 9.49505228526528E-01 1.76864299777351E-01 2.00992125402193E-01 1.29752209998313E-01 9.14548291862136E-01 5.63487498105425E-02 3.29403686574368E-02 8.44499337781412E-01 3.78199600749447E-02 6.62186888363965E-03 -4.11650033289127E-02 -5.02407533222546E-02 9.81894945308566E-01 - 0.02911460477223 -7.06400809779497E-02 -1.86647919014012E-01 -2.11711947609605E-01 9.38123610561758E-01 7.48648009428315E-03 9.81864955487003E-02 -6.56821660762321E-02 9.84726247866977E-01 2.07755421996331E-04 1.27242233927966E-03 9.95087374766988E-01 -3.39090677569625E-02 -2.58032330494539E-02 1.44862766456728E-01 6.50485552036809E-02 - 0.00852560772644 -6.68682557024435E-03 -1.95838682803389E-01 -2.01481128578398E-01 -1.12677995338387E-01 9.47700865583826E-01 2.30105004941474E-02 -7.08912757745008E-02 2.69621354391207E-04 9.93195672758684E-01 -8.30058022535374E-03 3.09022911024884E-02 9.97865670382606E-01 -7.36960073425981E-02 9.72652467454039E-02 8.98509602390367E-02 - -############################################################################################################################# -# Strontium -############################################################################################################################# -Sr SVP-MOLOPT-PBE-GTH-q10 SVP-MOLOPT-GGA-GTH-q10 - 1 - 1 0 2 6 4 3 2 - 5.26164140338972 3.17453592694971E-01 2.02609333693303E-02 1.68799601186156E-01 -3.82130755433552E-02 -3.44352210771934E-02 -5.19055415706857E-02 -3.80397039180585E-02 -1.10010265640843E-01 -3.86543081525897E-02 - 3.36346002659959 -6.60131666313254E-01 -1.06772015444236E-01 -3.21615836895472E-01 1.74462015313761E-01 -7.35487173387730E-03 -1.29937360206586E-01 1.33571066134115E-01 1.52045430629522E-01 6.56837968701290E-02 - 0.68846611012583 5.73966925909569E-01 6.86325712840440E-02 -9.42733172032271E-02 -1.83703267702038E-01 4.17669065757240E-01 -4.83318402591827E-01 -4.75598981333291E-01 2.16827833398095E-01 -4.46821665681592E-01 - 0.35736490061541 -2.64007584772747E-01 4.73633566365555E-01 -8.34607718528610E-02 -8.32918552914246E-01 4.92947531081409E-01 2.90197052414319E-01 -5.80857510519969E-01 7.78992969975976E-01 -2.61509759277491E-01 - 0.08040009237081 -1.87868693183734E-01 5.59280505346903E-01 7.13900645550141E-01 2.90207383159524E-01 5.30230442098196E-01 6.33687825251655E-01 3.59916069725765E-01 5.55254041528543E-01 4.48841605050898E-01 - 0.02856122818211 1.70342939041685E-01 6.68098318069039E-01 -5.85288525093168E-01 3.95451936999571E-01 5.47878711754447E-01 -5.10931335690767E-01 5.36267037396539E-01 5.12691060623195E-02 7.24358848738288E-01 - -Sr TZVPP-MOLOPT-PBE-GTH-q10 TZVPP-MOLOPT-GGA-GTH-q10 - 2 - 1 0 1 5 2 1 - 9.97294002507167 -5.13770060867246E-01 -1.35900249822957E-01 3.09488418972552E-02 - 8.40966124710822 8.14199626642571E-01 1.79645653004826E-01 -3.10053422225172E-02 - 3.15334466233320 -2.67963385000844E-01 8.21918738367074E-01 -2.59337041963196E-01 - 0.92190431465187 3.61700821237703E-02 7.80197651014094E-02 3.02535144011024E-01 - 0.41162913962871 -2.57720577655148E-03 -5.17321046574684E-01 9.16131880922661E-01 - 1 0 3 5 4 3 3 1 - 3.20294244479704 1.99167004502326E-01 3.88996795178136E-01 -3.68770563425539E-02 -3.24294331710292E-02 2.71804549039582E-01 4.76934843890075E-01 -6.66052812800711E-01 7.77111017557440E-02 -7.92405687139738E-02 1.35598401288800E-01 4.77014222371823E-02 - 0.64918654888036 8.05198732709092E-01 3.89540671521543E-01 -1.98980888034495E-01 -1.71822599214818E-01 -1.84870041678782E-01 -9.31591825918566E-02 -1.61018417450978E-01 6.89469111949828E-01 -1.02061226172482E-01 -1.54254117661411E-01 5.98898036647468E-01 - 0.21265440474333 -5.47586126226359E-01 7.75026831012169E-01 -1.85026663074504E-01 -1.18783198568658E-01 9.19637103344472E-01 3.88558714336416E-02 2.08112476154847E-01 6.94846698860504E-01 2.35201122391348E-01 -9.29163516529461E-02 7.62425655586325E-01 - 0.07022471807582 1.00426957809645E-01 3.04640958403632E-01 8.56688784495828E-01 3.90098192523950E-01 -2.13497747904818E-01 8.19882498993594E-01 1.06717514876082E-01 -9.46896843281356E-02 9.62965064155780E-01 -8.93893064045582E-03 2.38396358337406E-01 - 0.02542515397474 4.52920044903457E-02 5.88800156745640E-02 -4.36916638940526E-01 8.96180382618709E-01 -2.51329386032604E-02 3.00228963428777E-01 6.89744365028969E-01 1.63753647579289E-01 2.61372459023515E-02 9.74220400046587E-01 3.03317004400193E-02 - -Sr QZVPP-MOLOPT-PBE-GTH-q10 QZVPP-MOLOPT-GGA-GTH-q10 - 2 - 1 0 2 5 2 1 1 - 11.05639229749182 -2.38552956960770E-01 1.48742090673371E-01 -7.97958280411719E-02 3.03076559219048E-02 - 9.79844091279250 7.85258410964070E-01 3.34586997047402E-01 5.95769488541202E-02 -3.65998443323634E-02 - 3.11472190048825 -4.07126735372710E-01 4.18330965741725E-01 5.19800313385059E-01 -8.06120635426285E-03 - 0.94151275745208 -2.13825249845877E-01 -6.17006689456393E-01 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8.31039266339378E-02 2.73646186131371E-01 1.86249722395378E-01 6.05210157955768E-01 6.71197846237615E-02 -5.39917714634586E-01 7.34775841877587E-01 1.46601182099231E-01 -2.33059736430900E-02 1.24398769363829E-01 - -############################################################################################################################# -# Yttrium -############################################################################################################################# -Y SVP-MOLOPT-PBE-GTH-q11 SVP-MOLOPT-GGA-GTH-q11 - 1 - 1 0 3 7 5 3 2 1 - 4.86316609890458 -5.21867176802079E-01 -1.02114468348425E-01 6.03718693879833E-01 4.73677492254222E-01 2.36733831592631E-01 -5.10932963147441E-02 4.44872309269020E-01 -1.10768108140440E-01 -6.96463479612549E-02 8.84875287679898E-03 -7.34678426082221E-03 - 3.67142947972396 7.49221249988234E-01 -2.72076611393051E-01 3.63404235096131E-01 2.02903895329325E-01 -1.21941366624343E-01 -2.39430514826637E-02 -3.96761973156958E-01 1.61414754769462E-01 8.78592845261298E-02 -1.66082322090322E-03 1.03677181939372E-02 - 0.94659095595651 -3.31257378314808E-01 1.14769940531118E-01 -2.22692826752982E-01 -1.24466509872361E-01 -4.00548604547309E-01 2.10471551616201E-01 5.01456327333503E-01 -2.64787852179220E-01 2.07895023967031E-01 -3.82485679989097E-01 3.58808437132406E-02 - 0.45523235250246 2.01074500368358E-01 9.08153570360562E-01 4.03627417660424E-02 3.64243750407067E-01 -1.53786315955580E-02 7.19707660459260E-01 -2.76148367097293E-01 -5.89557554163162E-01 -1.04097888877233E-01 -8.32474135157603E-01 9.70105744769967E-01 - 0.22654146208042 -6.84235151667547E-02 1.56470626229165E-02 2.20297179844638E-01 4.49977479002215E-03 1.13405940938377E-01 8.43430388788922E-02 -5.00608098582600E-01 1.79520322339122E-01 6.66280154796223E-01 -2.59672724614533E-01 1.77125043468873E-01 - 0.07912784452956 8.18004942700771E-02 -1.24408376733736E-01 -5.55107227991679E-01 3.45730453587490E-01 6.82192605080074E-01 5.97652461000293E-01 1.58810962460458E-01 6.07007894720827E-01 6.12609112872152E-01 1.16366992693483E-01 6.85393678436793E-02 - 0.03143910845695 -6.91857258811902E-02 -2.48816461489975E-01 -3.09135848047443E-01 6.83186962910266E-01 -5.38668776990698E-01 2.65021890505079E-01 2.02787588537458E-01 3.78548354167622E-01 3.37867209166535E-01 2.82204286357194E-01 1.46201977520650E-01 - -Y TZVPP-MOLOPT-PBE-GTH-q11 TZVPP-MOLOPT-GGA-GTH-q11 - 1 - 1 0 4 7 6 4 3 2 1 - 9.98334317705990 -1.11803974953663E-01 -1.49707387226356E-01 2.83645283388069E-01 -5.21901559040007E-02 -3.17675117715287E-01 -1.87518067351361E-01 -2.50839997125645E-02 5.49103966849551E-01 9.95285276630259E-02 -8.67738020748468E-02 1.00543165679677E-01 7.17542414728187E-03 -9.47872244814395E-02 4.01243288092416E-02 5.36047616769634E-02 4.96817898359410E-02 - 8.22949711465931 9.28039776136984E-01 2.30525038330258E-01 -9.46111491723892E-02 -6.04026685059267E-02 8.61793350276485E-02 -1.82534607520505E-01 -2.15481785192818E-01 1.87662699869634E-03 -4.12469083665248E-01 1.96341030847076E-02 -1.84071818068731E-01 1.04506827124474E-01 1.05986189281940E-01 -4.93954155506130E-02 -7.09623215243426E-02 -6.01070112094555E-02 - 3.11010652144687 -3.08832664462384E-01 6.69305060812604E-01 -2.58404693690287E-01 -4.25785539985566E-01 3.69264530574149E-01 -1.15292188426002E-02 2.01998316624713E-01 -6.85884974989364E-01 4.14096887277506E-01 4.08707298453873E-02 1.81746073314018E-01 -2.71505290798034E-01 -2.41909684564410E-02 2.16622005642653E-02 4.31390725602919E-02 2.48649903171094E-02 - 1.17276858402095 2.10416233007153E-02 6.37233188839082E-01 5.64420404094791E-01 1.55323856470318E-01 -4.27428459380679E-01 1.90130777294996E-01 1.26260348975076E-01 -3.47008764603671E-01 -3.08183615283483E-01 2.18225681549771E-01 2.73933485304928E-01 -2.11660539659301E-01 8.15911949674715E-02 9.77266973849681E-02 -1.63399353933234E-01 -2.24863527048320E-02 - 0.49400092837108 -1.77117166985233E-02 1.70016989758088E-01 -6.79800538633346E-01 4.36491211700583E-01 -4.23824322317202E-01 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QZVPP-MOLOPT-GGA-GTH-q11 - 2 - 1 0 2 5 2 1 1 - 13.66948806400012 -9.28881475030975E-01 -2.14363440721185E-01 8.91282582794781E-03 1.48676593835129E-02 - 7.89348283340429 3.16568428389060E-01 -8.06633742217220E-02 -2.88091102751546E-03 -2.64821065967307E-02 - 3.18931608956087 -1.73249504298623E-01 6.84453206039377E-01 -2.03803073605915E-01 -3.03667883837562E-02 - 1.34889992989367 -3.09746598803850E-02 5.11622143292678E-02 5.37098481169307E-01 4.29913275940912E-01 - 0.76128996616936 7.73874356542257E-02 -6.90252107500358E-01 8.18475284050666E-01 9.01848149118056E-01 - 1 0 4 6 5 4 3 3 2 - 1.11517783687900 1.03836667501984E-01 -2.04890235210466E-01 -1.46437127753936E-01 5.18033810242899E-02 -2.73676665204559E-01 9.62693368795780E-04 -6.30628648531008E-03 -2.73653172769560E-01 4.40982161140960E-01 -2.54118260588335E-02 -2.52327813745221E-01 4.12045349523359E-02 4.66961550548779E-01 -8.25085260350338E-03 1.75712517136171E-01 6.37842554868103E-02 -4.47020995716550E-02 - 0.40709686138722 7.14421702986738E-01 -3.52333137844884E-01 2.87515658361799E-01 -4.88171280195328E-01 -1.62777086709256E-01 4.69655537748119E-01 2.97131793479413E-01 1.60598356718145E-01 -7.00460853483516E-01 6.87670089177302E-01 2.70352969637841E-01 -3.30248045472178E-01 4.95236266213222E-01 2.30488579450510E-01 -4.82725691617136E-01 -6.54328819413250E-02 -4.18550682372443E-01 - 0.21403743510951 5.56871450276374E-01 5.69579919376894E-01 -5.87416749706915E-01 7.10116194388397E-03 1.42165013454386E-01 -8.16364289826108E-01 3.79650417557510E-01 -1.80420027312453E-01 -3.58436565762769E-01 6.62732922275611E-01 -5.99176989808245E-01 1.45080035608909E-01 4.06906403126327E-01 6.78189901872038E-01 3.33865982108762E-02 9.48132032328913E-01 -2.39473192035390E-01 - 0.11493971729819 3.27039527399823E-01 2.80817951095820E-01 6.58396552658647E-01 5.22929680648283E-01 2.72377418034604E-01 3.12889095997345E-01 6.61546991190818E-01 -3.77192600578199E-01 2.29384348180105E-01 2.95038652082918E-01 6.93526630067830E-01 4.48469555175984E-01 2.10297738669434E-01 4.85771233428333E-02 8.48634233540666E-01 2.75558861763604E-01 8.42113695359753E-01 - 0.05262944498025 2.01338714441645E-01 -6.55618717783697E-01 -3.33826156996797E-01 4.54004847365268E-01 4.46010435683799E-01 -1.17532859413260E-01 4.27271030761234E-01 8.23159901353886E-01 3.43140421412612E-01 1.84066532315683E-03 -1.49429206846374E-01 8.06646135112439E-01 -5.55816403648233E-01 6.88278765086479E-01 8.42159473363751E-02 1.29451736586453E-01 -2.26920538987958E-01 - 0.02308519417164 -1.45676471112482E-01 2.76666255332186E-02 7.68540976635649E-02 -5.28563082395922E-01 7.77996815752110E-01 3.54758501635165E-02 3.83840504925534E-01 -2.16573870698371E-01 1.26688699652130E-01 -1.40700748942536E-02 -3.03085240635394E-02 1.28012768180778E-01 1.34007897443130E-01 -1.03817145943066E-01 8.78291802957101E-02 -2.30598850611912E-03 6.94350916236451E-02 - -############################################################################################################################# -# Zirconium -############################################################################################################################# -Zr SVP-MOLOPT-PBE-GTH-q12 SVP-MOLOPT-GGA-GTH-q12 - 1 - 1 0 3 7 5 3 2 1 - 5.63551283545286 6.39113131604391E-01 -1.19258206007603E-01 8.52451303073866E-02 -1.97289797878861E-01 3.30604229647266E-02 -4.12513864480377E-02 1.64575518656708E-01 -2.49220047025015E-02 1.05984028049803E-03 2.23461376259569E-02 -2.61366857670824E-02 - 3.88148794426413 -7.42062812168620E-01 -1.06554234738405E-01 -4.38033788201012E-02 -1.47239739435834E-01 2.98005668547678E-02 -9.12163743079411E-02 -1.50108308659890E-01 1.09154616003480E-01 -1.30372768968571E-02 -1.93700172975280E-02 4.18415307795228E-02 - 1.25799938955665 1.24007548633095E-01 -1.78276335866203E-01 2.60219367551293E-01 2.84041887271806E-01 -4.55480160369491E-01 2.27493872093126E-01 1.69167245236358E-01 -1.65023254961022E-01 2.09395324712750E-01 -2.84958069872233E-01 1.32053731860300E-01 - 0.53455360813801 6.12181053275841E-02 5.17699716316815E-01 -6.32429675550375E-01 4.40287626087965E-01 -2.79061658940278E-01 6.65063136590670E-01 2.30007382967128E-01 -6.08662818763379E-01 7.67330681803736E-02 -8.23595151667704E-01 8.60018976378955E-01 - 0.24662564257764 -1.04031793575887E-01 3.97987678203042E-01 6.93359491189579E-01 4.93342887149279E-01 8.14005370212557E-02 4.67076050182736E-01 -8.11776185074247E-01 1.12007395972560E-01 5.25437023191442E-01 -3.21631187329558E-01 4.74926518834265E-01 - 0.09848980370516 8.87018164823023E-02 -1.15723744969740E-01 -1.68537489073387E-01 3.90747669545437E-01 8.19140500142999E-01 3.88091247935357E-01 4.58048259545534E-01 6.01170557456214E-01 7.53383262647918E-01 2.86140063860347E-01 -1.90569511438263E-02 - 0.03710650915939 -5.53266025295552E-02 -7.09113566365432E-01 -1.18240639170454E-01 5.18452757555310E-01 -1.87254218286101E-01 3.56567813051257E-01 8.52399692080940E-03 4.64552866699863E-01 3.26227121201559E-01 2.33007768793689E-01 1.20735108605866E-01 - -Zr TZVPP-MOLOPT-PBE-GTH-q12 TZVPP-MOLOPT-GGA-GTH-q12 - 1 - 1 0 4 7 6 4 3 2 1 - 10.97252477341376 -3.04368161311590E-01 -3.65786107573673E-01 -6.23400086531297E-02 -3.73921375894526E-01 -1.27093090644082E-01 -1.77606252074487E-01 1.13181581812844E-01 -2.45138230592174E-01 1.84971484263469E-01 1.21371422761066E-01 1.11432518707733E-01 -6.86116681768352E-02 2.61246863474539E-02 4.01845265112572E-03 6.42497538206737E-03 2.92623558630998E-02 - 9.24852730150017 8.37290256405463E-01 -8.68038648477648E-03 2.13040613537347E-02 2.96097624571945E-01 -7.00929006460106E-02 -7.68813871372378E-02 -1.32332799303678E-01 -7.50431496299868E-03 -1.98500078166454E-01 -1.83029670842675E-01 -1.71619965646424E-01 1.57016627132824E-01 -5.28920912029180E-02 -9.44931244705255E-03 -9.52936738492196E-03 -2.05176556136175E-02 - 3.33588660893302 -1.48168948953392E-01 8.98146912990594E-01 1.78763472348455E-01 -8.27996205168523E-02 -1.97126145247946E-01 -3.86695662220301E-02 -9.48077828390977E-02 4.27380034183866E-02 1.47441376624485E-01 -1.11401428646877E-03 1.27646111883406E-01 -2.03413588353602E-01 4.64800390430995E-02 4.51709688355877E-02 1.57056848514623E-02 -4.16425058519529E-02 - 1.27749425406902 1.60541178174515E-01 -1.85083618549516E-01 7.24284536211585E-01 -3.14325943319917E-01 -5.05091838669370E-01 -9.98390825072864E-02 2.49061420947106E-01 -9.21648758207601E-01 -1.53020508218203E-01 -7.13722828356007E-03 3.43418558398498E-01 -3.62675639154537E-01 3.25611341817719E-01 2.07408392175440E-01 1.58308541871762E-01 1.51563857247492E-01 - 0.53078483349334 -3.59926032479467E-01 -1.38906602991227E-01 5.32950634793105E-01 6.99571783181879E-01 1.50358479166486E-01 8.13889540320941E-02 8.29203311805765E-01 2.95829382661545E-01 -4.38899597817807E-01 1.01980827415331E-01 8.87900213010037E-01 6.55374852324252E-02 -4.23935546385354E-02 4.95077121999988E-01 8.10063150951446E-01 4.67780337609552E-01 - 0.17400854978650 1.68847681765886E-01 5.84468093663316E-02 3.91726455013020E-01 -4.15547680246485E-01 7.78384089410316E-01 1.66100059642792E-01 4.12771528189864E-01 2.95664872004783E-02 8.13501638239912E-01 1.73750038916363E-01 1.02806789666052E-01 8.56025996048080E-01 4.08149998788172E-01 -7.60708954163087E-01 5.64015604904039E-01 8.63862385704743E-01 - 0.05007248294994 2.28309677967924E-02 -4.99026787556885E-02 -4.03657920300642E-02 -6.90787318050729E-02 -2.37630776740847E-01 9.57532611526330E-01 -2.01740887977358E-01 -1.40982944353159E-02 -1.63741445936410E-01 9.54530131053505E-01 -1.57998483441482E-01 -2.46275948379224E-01 8.48500531830105E-01 -3.62017175408203E-01 1.56120715381141E-02 -9.45535484817830E-02 - -Zr QZVPP-MOLOPT-PBE-GTH-q12 QZVPP-MOLOPT-GGA-GTH-q12 - 2 - 1 0 2 6 2 1 1 - 13.91434091358119 4.79166775937501E-01 -6.42160513970816E-03 1.18714366240499E-01 5.58452293115927E-02 - 11.60440366428981 -7.94763295295437E-01 9.04882754904364E-02 -2.33089534143066E-01 1.63707316782372E-02 - 8.70068809775951 -2.70104238957085E-01 -1.68280445265280E-01 2.39836915182720E-01 -8.35823737881307E-02 - 4.32869267674704 9.90216574535176E-02 6.64593015939075E-01 -6.07101478428071E-01 -2.51199317591339E-01 - 2.06762898683615 -4.17471742891375E-02 7.21855264197252E-01 -6.24256697181765E-02 8.46746725955591E-01 - 1.42839668723681 2.32907900639380E-01 -2.63330105235932E-02 7.08226837310907E-01 4.57762144813798E-01 - 1 0 4 6 5 4 3 3 2 - 1.03361614717793 9.51076760087362E-01 -9.32870978371114E-02 1.40225462040097E-01 -5.11052978162360E-02 2.40245896437394E-01 -5.24125500791180E-02 2.24549679519690E-01 -1.14372536516271E-01 -3.56953368469117E-02 1.93648945692470E-01 -1.61929669062308E-01 6.96450861150041E-02 -3.05687367654787E-01 1.39447601135822E-01 2.23929749961534E-01 3.78808596071306E-01 -9.72241435228881E-03 - 0.90878376153172 -4.67588836519245E-02 -4.15381685697220E-01 -2.84620740425616E-01 1.47515740209787E-01 -6.85725017462655E-02 4.03191501390705E-01 -1.82429292611917E-01 7.67701110785526E-02 -3.77970980071837E-02 3.86938724786439E-01 1.94158241520845E-01 9.77866074669068E-02 7.71404893497899E-01 2.05754498921819E-01 1.08904761117191E-01 -3.64220535491771E-01 2.91221693517438E-01 - 0.46304463139219 2.46609204883482E-02 8.24317034503675E-01 2.66488832929711E-01 -8.54323546087535E-03 -1.01974419444306E-01 8.49283318402734E-01 -2.22944945511107E-01 2.92381252021928E-02 -1.38850727020320E-01 7.56482443262521E-01 6.60497283026093E-03 1.91830074748016E-01 -7.30911968846767E-02 9.61791451588585E-01 -7.44539810135390E-02 8.32636182616573E-01 8.97918267638471E-02 - 0.25840255703685 -1.90590526459226E-01 -3.19777271869429E-01 6.89702248451844E-01 -5.95410819034573E-01 4.24326420145223E-02 2.95276817753990E-01 7.26739979787675E-01 -5.67059515818989E-01 9.39515771967554E-02 9.62916906958948E-02 9.17277890617740E-01 -2.32418175297982E-01 5.81183425410801E-02 1.93186482931657E-02 9.42139140202075E-01 4.83521545121132E-02 9.49542505079610E-01 - 0.12002891948989 -1.21774460588838E-01 -1.33440532187289E-01 5.50687545721819E-01 7.68235856033573E-01 2.71882867775450E-01 1.49489294196665E-01 5.14728437400681E-01 7.87850545399083E-01 3.02768168619246E-01 4.68042401170249E-02 8.73002077400536E-02 8.34548545743755E-01 -4.92329471662586E-01 4.30720997437260E-02 1.95013515447388E-01 1.67743172534036E-01 -6.68424798198540E-02 - 0.04038747937706 -2.03726959910349E-01 1.38539236163806E-01 -2.22183688209389E-01 -1.75653050455365E-01 9.22745965111803E-01 6.22248720449729E-02 -2.71101795281835E-01 -1.94693165272905E-01 9.36761567918293E-01 -4.78591783818319E-01 2.94987591219068E-01 4.45307849010612E-01 -2.45726168884114E-01 1.04633839716464E-01 -8.24341803595729E-02 9.41985607788867E-03 3.05604592419744E-02 - -############################################################################################################################# -# Niobium -############################################################################################################################# -Nb SVP-MOLOPT-PBE-GTH-q13 SVP-MOLOPT-GGA-GTH-q13 - 1 - 1 0 3 7 5 3 2 1 - 5.63898864376763 -1.94697322780666E-01 -1.13736584096805E-01 -3.11730857763737E-01 1.21673365351191E-01 -8.03980274746268E-02 3.29962492465435E-02 -5.53776369462057E-02 -1.42193890609008E-02 -4.28752869370502E-02 1.72249381025973E-02 -4.98868698720379E-02 - 4.24303436593639 4.14668461507807E-01 1.85194981513752E-01 6.17258392694966E-01 -2.21081804046731E-01 1.59319641986074E-01 -8.37130011428772E-02 2.03515722184723E-02 -1.24319106016218E-01 4.29920905162242E-02 -2.65726039124895E-02 8.17844881441358E-02 - 1.33590665582635 1.88804948832853E-01 -2.96921949426229E-01 -5.02460606622272E-01 -1.13127825155399E-01 -1.20134589573187E-01 1.22186476947238E-01 5.21907520437780E-02 3.07118376260132E-01 4.50370438282691E-01 5.87291176862204E-02 1.38465541473726E-01 - 0.54994625126818 1.52305431863380E-01 6.04653435595367E-01 -5.38094739105856E-02 5.91006504661246E-01 -4.78850938987911E-01 5.35146679131799E-01 -3.28939514246596E-01 7.07837425039908E-01 8.01629158424464E-01 -2.57114817068776E-01 7.74047648108737E-01 - 0.30664357542881 -8.98168200158585E-02 -6.50439737955353E-01 4.38053606615415E-01 5.87097340079453E-01 -1.30562987347442E-01 -1.01865046207259E-01 7.83276431914204E-01 3.70508359790012E-01 3.03172800179584E-01 3.10941124808931E-02 6.01287457213818E-01 - 0.16058392957538 -6.52575838348577E-01 2.74278955291625E-01 4.14730836600466E-02 2.08204472553595E-01 5.37352295210176E-01 -5.48085036038124E-01 -5.19089900078999E-01 1.84053916467390E-01 2.39548622473691E-01 8.05945058467875E-01 -6.52146815614146E-02 - 0.04892720410043 5.45322363652742E-01 -2.64119102767345E-02 -2.69894144691417E-01 4.31508337796126E-01 6.47015212063336E-01 -6.16293909813348E-01 5.11640405610930E-02 4.66727717935206E-01 -3.96643581831350E-02 5.28134243074995E-01 8.18570039842435E-02 - -Nb TZVPP-MOLOPT-PBE-GTH-q13 TZVPP-MOLOPT-GGA-GTH-q13 - 1 - 1 0 4 7 6 4 3 2 1 - 11.98468630428456 -3.66555343521049E-01 -2.22793459549866E-01 5.30874787131944E-02 -5.40071877635066E-02 -8.28417961819909E-02 -5.09635344315312E-02 1.26756733299361E-02 1.07111279170756E-02 8.46882735798920E-03 2.58924313134308E-01 1.76782718378890E-03 -6.74744727303773E-02 4.00280481209171E-02 2.46047843166751E-02 1.93798755220656E-02 5.49035497165880E-02 - 10.78127479592119 8.58652114188620E-01 -9.38007008859847E-02 1.99426866282261E-01 -1.83176064514261E-01 2.10796310481486E-01 1.56993648549183E-01 -8.97305050192437E-02 8.12334654922603E-02 -9.97330541139828E-02 -1.90955154126910E-01 -1.19904472358305E-02 7.69829897137081E-02 -3.13504964765602E-02 -4.41372501458817E-02 -8.69364492938404E-03 -5.41565504980436E-02 - 3.97659826662277 4.40951016813314E-02 6.40653074119780E-01 -3.52364151650988E-01 -5.75647475457579E-01 -3.74374398465055E-02 -3.32744475290101E-01 1.83842527009531E-02 -2.08069769053215E-01 1.41170655071645E-01 -1.55665286105078E-01 4.08339176198280E-03 1.94812387569018E-02 -1.04700725159714E-02 7.42728119457852E-02 -3.72060929988782E-02 1.25024562601640E-03 - 1.61151721758561 -2.65917040646757E-01 3.20706850204909E-01 8.06145814555884E-01 -2.01824204515808E-01 3.64235117418831E-01 1.35491983878006E-02 5.34192450496164E-01 -6.22723592249970E-01 -2.97110313385360E-01 -4.37866544332425E-01 2.36791408053507E-01 -3.61436520778824E-01 -8.26472343867048E-02 8.12731082462570E-02 1.41633248142815E-02 -2.25021217287866E-02 - 0.61942793210948 2.10985248451783E-01 3.43144814441212E-01 3.60706666771025E-01 3.68583560706652E-01 -7.20295919586224E-01 -2.10000422942378E-01 7.42627168818692E-01 6.24924103028454E-01 -1.68972332046451E-01 5.83551229815517E-02 9.02753824935906E-01 -2.47132092476451E-01 -6.31994817693707E-02 9.52988991770786E-01 2.79532071060498E-01 5.25429584798947E-01 - 0.19844722624235 5.71536040089744E-02 3.65834861131797E-01 -1.83182258051498E-01 6.70510591633822E-01 5.35401150792091E-01 -2.28351787153334E-01 3.69037935796480E-01 -1.91284155318891E-01 8.61258819786610E-01 1.73095181721001E-01 8.25790880535986E-02 -2.55568505665190E-02 9.93079013085920E-01 -2.74189843297019E-01 9.55537737235130E-01 8.25941532200671E-01 - 0.05627338283999 -8.89728437304770E-02 4.20347176094247E-01 -1.40406680026679E-01 7.73849650351460E-02 -9.56700872127981E-02 8.74990588251283E-01 1.35661707698091E-01 -3.67544462701205E-01 -3.33855509239451E-01 8.04467696631307E-01 -3.49259909989275E-01 -8.92623948740803E-01 1.65714584880372E-02 -4.42340413754488E-02 8.23006792484189E-02 -1.87853923233619E-01 - -Nb QZVPP-MOLOPT-PBE-GTH-q13 QZVPP-MOLOPT-GGA-GTH-q13 - 2 - 1 0 2 6 2 1 1 - 17.10842983858783 -6.00827796277649E-01 -7.01845389456421E-02 -2.09268963966436E-02 -3.19514214901515E-03 - 12.29884366817719 7.52981126441782E-01 1.96532477966832E-01 1.42248658342842E-01 3.49108581710109E-02 - 9.26035791801409 -1.12547144634998E-02 -3.40738644377657E-01 -9.58508824428125E-02 -4.49585256345026E-02 - 4.22579807132797 -1.48009730004696E-01 8.63964038116508E-01 -6.45864973118912E-01 -1.25985534949920E-02 - 1.52497696770927 -1.91771477060339E-01 2.94996232510065E-01 6.42373235762712E-01 5.38748055116584E-01 - 0.69264676468690 1.14958837220052E-01 -8.30039485275595E-02 3.74639900458628E-01 8.40441290977017E-01 - 1 0 4 6 5 4 3 3 2 - 0.94750899548160 5.81662348842315E-02 -2.72377159003489E-01 -5.61970515906799E-01 -4.85019733212312E-01 -9.79793489264688E-02 4.63594198833453E-01 9.76556996478696E-03 1.90534446034902E-01 -2.41999840633024E-01 2.69398052948353E-02 -1.03587849521687E-01 1.48656617652047E-01 8.12113389360756E-01 -1.67379828943765E-01 -1.88206222706506E-01 4.52780324164323E-01 4.55037586581342E-01 - 0.42091446135899 9.25334234472599E-01 -1.06045341326055E-01 -1.95910602934553E-01 4.56828686672451E-02 -7.02097288906037E-02 6.48400938063939E-01 -6.19290013352041E-01 9.47134737225170E-02 -1.25209062227834E-01 4.69538277734984E-01 4.20531769446439E-01 -1.65212947544884E-01 5.06544306618665E-01 2.84556556415076E-01 -8.56789103660409E-02 7.37805254527557E-01 -1.05576823010622E-02 - 0.31288970845133 2.77284122302210E-01 7.33864920041636E-01 2.34865057396740E-01 3.83804602531564E-02 -2.50036587072014E-01 5.60577378451413E-01 7.67911587041585E-01 -1.96825830957100E-02 6.31178964510389E-02 6.71587117121641E-01 -7.32906488830003E-01 3.85017327221867E-02 1.43560574623076E-03 8.40261588865060E-01 -3.03534864215359E-01 -3.27925941701019E-01 8.61085117959819E-01 - 0.16681061160604 2.13475761492885E-01 -5.59139960008035E-01 6.92171965670938E-01 1.68277889959301E-02 6.71292138954045E-02 1.25536775772495E-01 -1.35769962168559E-01 -3.00985412006663E-01 4.50951688840465E-01 5.45280133235904E-01 5.16870260134992E-01 3.75024690074154E-01 1.93775824381043E-01 2.95552042161707E-01 9.26280291186508E-01 3.43505752919272E-01 2.20174403851680E-01 - 0.05789867766336 -2.56116699044723E-02 -1.57350827773199E-01 -3.29264987820302E-01 8.71112996967458E-01 8.95866611629316E-03 -9.82642963967626E-02 2.76880879837103E-02 9.27308634134698E-01 2.64078823985727E-01 -1.74307644383767E-01 -8.97414004279396E-02 8.99127485813316E-01 2.13719066298265E-01 -3.12425969159593E-01 8.25130157528706E-02 -1.55950608864728E-01 -5.23068326214716E-02 - 0.01941986722383 1.31373135652739E-01 1.96495725372879E-01 -5.59385149804504E-02 -4.55504797738380E-02 9.58314018065913E-01 1.58095828776755E-01 -8.65805673896927E-02 -6.20085277255300E-02 8.05406635229348E-01 -8.07577588858237E-03 -7.89190634860825E-03 7.05369824864416E-03 2.56464008271722E-02 3.32046843805576E-03 -1.73364543550661E-02 2.79493561063907E-02 1.22056102038853E-02 - -############################################################################################################################# -# Molybdan -############################################################################################################################# -Mo SVP-MOLOPT-PBE-GTH-q14 SVP-MOLOPT-GGA-GTH-q14 - 1 - 1 0 3 7 5 3 2 1 - 5.85203765445540 -4.82094702292575E-01 -1.17568176063310E-01 9.89323356873726E-03 1.56890219099515E-01 5.10857798113030E-02 -5.71513658817449E-02 1.01499994239054E-01 2.88111606551004E-02 -6.65671130073372E-02 1.20737986726182E-01 1.98683184043245E-02 - 4.80512831948375 7.52728395196461E-01 1.48927701813732E-01 -1.29074742312540E-02 -2.57295416320238E-01 -7.01179842583364E-02 1.19082143915947E-02 -2.73590252273798E-01 3.59481225944614E-02 5.69345640608267E-02 -1.49334689561731E-01 -1.56374081129170E-02 - 1.44619810345978 -2.95049668682322E-01 -2.81642113021624E-01 -3.98243912315803E-02 -2.72508515379551E-01 -1.40321305782507E-01 8.55531387017908E-02 4.00114129189499E-01 -1.29295208060064E-01 5.11892295931413E-01 -4.06919894704590E-03 1.81880802072834E-01 - 0.60762365852298 -2.01152518118402E-01 6.73881668144115E-01 5.64468841680357E-01 1.29064424597233E-02 -4.16404436129980E-01 -4.29486963297878E-01 5.79396154074241E-01 -5.74008934411771E-01 6.69139122530525E-01 -3.66102194877507E-01 5.68891626204833E-01 - 0.34148471158020 2.25947060037652E-01 -6.20817969323253E-01 6.64723867512006E-01 2.69010529244362E-01 -2.17168875746357E-01 7.66217361939764E-01 4.21700706458615E-01 4.15446951030150E-02 4.32021939012492E-01 -4.01387555263061E-03 7.96639508513562E-01 - 0.15251854286418 9.61922686201348E-02 2.09942454236284E-01 1.85278575203784E-01 5.53738707077826E-01 6.70225559739108E-01 -4.57230898026272E-01 2.97108198432878E-01 6.72467648583185E-01 3.08893336687475E-01 8.32602825002096E-01 -1.84416126374227E-02 - 0.05195274744565 -1.14730083541869E-01 -3.26909161120531E-02 4.50930698892780E-01 -6.75102836699428E-01 5.50478307091975E-01 9.30826770964989E-02 3.91088401634991E-01 4.44674534698814E-01 2.20983643780144E-02 3.68551947738970E-01 8.75660508488232E-02 - -Mo TZVPP-MOLOPT-PBE-GTH-q14 TZVPP-MOLOPT-GGA-GTH-q14 - 1 - 1 0 4 7 6 4 3 2 1 - 13.81799806780407 -3.89876320006817E-01 -1.19938092364420E-01 2.93856984823154E-02 -6.39684173494993E-02 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9.52303896353910E-01 -3.08376310229653E-01 9.30501359701612E-01 4.29712887649897E-01 - 0.06431919927845 2.06567131656259E-01 -2.10465100978804E-01 -2.25371370840158E-01 3.26701726476809E-01 3.18701268833250E-01 7.96971767766496E-01 2.65126776786045E-02 -2.98621158327910E-01 -1.66684524820030E-01 9.37778422172614E-01 -2.33607587054133E-01 -9.27193469702671E-01 -1.73112718411700E-01 1.53490974289617E-01 -5.53552611880317E-02 -1.03245943357720E-01 - -Mo QZVPP-MOLOPT-PBE-GTH-q14 QZVPP-MOLOPT-GGA-GTH-q14 - 2 - 1 0 2 6 2 1 1 - 17.39822449927179 -3.00104761901773E-02 -1.19372028639481E-02 2.24450325363302E-03 -9.20656094757500E-02 - 13.45506655583884 -9.41898909175215E-01 -2.44372216524044E-02 1.74745260429201E-02 2.25110396845753E-01 - 8.90129529647846 2.72541696441812E-01 -2.35235501876206E-01 5.51656296493908E-02 -2.27864875745730E-01 - 4.84763027780339 1.70171445615740E-01 5.98057391023136E-01 -4.72224331244535E-01 8.67397482823975E-02 - 1.45077789574870 9.17216183013788E-02 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3.82323400194598E-01 -7.53866958068936E-01 4.26566368273590E-02 4.58352553642164E-01 1.56155013899191E-01 7.64427488075700E-01 - 0.15740470058317 3.27090478507345E-01 -1.83160388193699E-01 5.34303114473074E-01 7.28902603678886E-01 1.45964171979221E-01 1.13731583515012E-01 5.24696853988334E-01 5.43028926197571E-01 1.80168533311619E-01 7.64429942535634E-01 -2.03366952043906E-01 - 0.05720695158981 -2.86415138624162E-01 4.81395223362615E-02 3.44572808536286E-01 -2.80065864274296E-01 8.47592451022465E-01 4.48210800219958E-01 -1.04818188358979E-01 6.79982588645871E-01 4.96820714039270E-02 5.17860900570931E-01 3.92278262242045E-02 - -Tc TZVPP-MOLOPT-PBE-GTH-q15 TZVPP-MOLOPT-GGA-GTH-q15 - 1 - 1 0 4 7 6 4 3 2 1 - 14.25768030248140 -4.44166117845088E-01 -3.25385292199004E-01 3.19271600829399E-01 -1.87985633827943E-01 -2.55513408071171E-01 -1.96415401274712E-01 7.52039888323131E-02 -2.44972589624591E-01 -5.10738998388902E-02 3.05530789384252E-01 1.23337806279211E-01 5.59466617341508E-02 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6.73998781046820E-01 5.37786294131822E-03 2.59407814065754E-02 -8.61994172605947E-03 -2.01434590190262E-02 9.97875934175394E-01 9.96409088952125E-01 - 0.18069185799145 -7.75179508243321E-02 1.21592701067259E-03 1.31193758079305E-01 4.26314019771421E-02 9.80434720353235E-01 4.61180701525401E-02 -2.35370883496739E-03 -3.06303137972107E-03 4.19679422668918E-02 9.95949718802038E-01 -7.76104792905862E-03 1.94963452325546E-02 -2.98940704715483E-02 9.98979893520080E-01 -7.60259703770316E-03 2.11692250580453E-02 -1.22599341428735E-02 2.81104061520498E-02 -6.52716084902444E-02 - 0.07607898775967 -1.28757745170199E-02 1.71142883824502E-02 8.24327285696182E-02 3.61040296686637E-02 -6.72470357440441E-02 9.89947149521373E-01 -7.04441132979592E-03 -1.75399342204991E-02 -2.32510142607092E-02 3.21923827267121E-03 9.97151401230748E-01 -6.15879471866106E-02 -1.76852640710009E-02 1.17317533798130E-02 -6.24750922944527E-02 -2.72758115440692E-02 2.92922385607787E-02 1.65898493222753E-02 2.39248772977580E-02 - -############################################################################################################################# -# Cesium -############################################################################################################################# -Cs SVP-MOLOPT-PBE-GTH-q9 SVP-MOLOPT-GGA-GTH-q9 - 1 - 1 0 2 7 5 3 2 - 5.65743858006751 1.02890806543199E-01 1.96821528602708E-01 1.46848280780503E-02 -6.15984509271185E-02 -1.59450117334115E-02 8.59267980408116E-02 1.25434252848745E-01 1.73779884578385E-01 1.33359305094509E-02 5.32237731628499E-02 - 3.93817325380345 -5.29754389750295E-01 -2.16515979637548E-01 -2.15837650564179E-01 2.96322087665052E-03 2.78649917013644E-01 -1.14338715661114E-01 -1.90886386898271E-01 -2.80571682695902E-01 -2.21165363965203E-02 -9.11834240343650E-02 - 1.74819313948547 7.63684059947782E-01 -2.03427148712442E-01 5.04588472979432E-03 1.45509096181166E-01 -1.79788166266345E-01 -9.36025547937462E-02 9.80753264154788E-02 1.99673286628925E-01 8.58100894538760E-03 7.28911559925314E-02 - 0.50117299797435 -1.71942715516989E-01 7.27091804754388E-01 2.60723547224452E-01 -1.03864979268405E-01 -4.57507881385250E-01 2.43651881583581E-01 -1.83445254416315E-01 -3.30611204722268E-01 1.05971242538297E-01 -8.86283021773272E-02 - 0.22771664562437 -2.37194881891562E-01 -5.74583603810122E-01 5.69703111469189E-01 -1.66997005059202E-01 -4.98143973611930E-01 8.97955064073443E-01 2.24680582202132E-02 -2.35269536525530E-01 5.81903573089051E-01 5.20598228946386E-01 - 0.05030241543183 -5.79257150200430E-02 9.19036094943520E-02 5.67625848099415E-01 7.46449228340645E-01 3.27729808139410E-01 2.30703883707773E-01 6.70382081307665E-01 4.65345757956364E-01 3.27210160357337E-01 5.39705223440849E-01 - 0.02673536535549 1.90733655067385E-01 7.57920039338032E-02 4.88298573359569E-01 -6.15760967410604E-01 5.70007446004962E-01 2.27745442903460E-01 -6.74270536143503E-01 6.85571632463805E-01 -7.36444985318495E-01 6.42946710382335E-01 - -Cs TZVPP-MOLOPT-PBE-GTH-q9 TZVPP-MOLOPT-GGA-GTH-q9 - 2 - 1 0 1 5 2 1 - 5.74240084899328 7.11364848080724E-02 -2.07599138372760E-02 2.82850719552110E-02 - 4.05892788281618 -2.53460489626425E-01 7.89215279410060E-02 -2.45487009104351E-02 - 1.70272339189824 8.86912559182705E-01 5.62098324940214E-03 -1.53637347954616E-01 - 0.47121576050381 2.01069201997240E-01 8.67551074421616E-01 4.33987748629010E-01 - 0.21265103569524 -3.21954451902223E-01 4.90575128010109E-01 8.86931516714506E-01 - 1 0 3 5 3 2 3 1 - 0.54604715976334 -1.59790263288465E-01 1.12007701786352E-01 -4.73974275587961E-01 -5.94421988335022E-02 2.52657175491295E-02 3.10430754075016E-01 -4.90439443368037E-03 2.60827300244489E-01 6.60194921714468E-01 - 0.21999878932514 -5.58060137631814E-02 -2.19449702893950E-01 -5.58220989479215E-01 -2.61506520964944E-02 2.59581074371042E-02 9.05277581120245E-01 4.27584280531203E-02 6.87366556899068E-02 4.13879436498833E-01 - 0.07907555699690 9.46083986984082E-01 -2.33018928363777E-01 2.94288539383448E-03 -2.94312935507364E-01 2.77655353036518E-01 2.16517835411196E-01 4.19930312762938E-01 -7.44286899522184E-01 5.29375688948686E-01 - 0.02846566648249 1.94525254834313E-01 9.05593076718664E-01 1.13018202020968E-01 7.71685822005614E-01 6.32711435129547E-01 -1.63442414431941E-01 8.90452893448286E-01 2.42036673939890E-01 3.12084655290156E-01 - 0.01512810859911 -1.96055541594763E-01 -2.54753726299966E-01 6.71532529683574E-01 -5.60056833277950E-01 7.21991388426127E-01 1.02527323962948E-01 1.69999531523062E-01 5.60980972297197E-01 -1.23332985321708E-01 - -Cs QZVPP-MOLOPT-PBE-GTH-q9 QZVPP-MOLOPT-GGA-GTH-q9 - 2 - 1 0 2 4 2 1 1 - 5.69712275992445 2.23650429688080E-01 9.79015223145256E-02 1.03557658321923E-02 1.80452293971573E-02 - 4.12505451469339 -5.10753128767718E-01 -1.18980566092659E-01 7.43957741503714E-02 -3.18538481573375E-02 - 1.94794530511872 8.08612067579656E-01 1.25356542511475E-01 -4.78948592671367E-01 1.88117925318770E-02 - 0.39110186606708 -1.87771805441811E-01 9.80073800318291E-01 8.74623503274816E-01 9.99152550172050E-01 - 1 0 3 6 4 4 3 3 - 0.55683824069054 -4.32105245518927E-01 -4.19542137861248E-01 5.99501178129532E-03 -1.64051256342394E-01 3.07227884880120E-01 -4.31093019260404E-01 -4.61544663124549E-02 7.14117983504537E-01 -1.20279541296922E-01 -1.50212049674703E-01 1.21376530800675E-01 7.91237232547815E-01 7.48800034090825E-02 -4.08692654232444E-01 - 0.20381529972163 1.39241831854295E-01 1.48988832487007E-01 7.67816720529777E-02 5.33954976358921E-01 7.06685444746648E-01 -1.38087123309997E-01 6.24673769836225E-01 -2.75589286744522E-01 -3.24960303358085E-01 -1.36336795173881E-01 -9.80987062889826E-02 1.80565500454687E-01 8.61464885724009E-01 1.09999350129435E-01 - 0.13416426612309 7.51345082465619E-01 6.89179064487861E-03 -1.62586570117157E-01 1.82240190607971E-01 6.22573138477731E-01 2.50775094368998E-01 -7.20975117726256E-01 -1.71333281234839E-01 7.94253441080566E-01 3.45532897820197E-01 2.99084306637354E-01 3.07791763090045E-01 -4.82320077793520E-01 2.86173110905472E-02 - 0.04119908635718 -4.06480395595874E-01 6.92776727200039E-01 -4.61603989821194E-01 2.19096049529151E-01 7.11911938550958E-02 -1.01516974423308E-01 -2.22824336607430E-02 2.30725968296556E-01 -6.27087413014141E-02 4.17247816070911E-01 -3.71684224454493E-02 2.74023391221199E-01 -3.85579557246159E-02 8.96918452609032E-01 - 0.02363141102815 -1.68814236475687E-01 1.66045328716838E-01 8.03906475154927E-01 3.89113506421937E-01 1.10154832520922E-01 8.16512560335458E-01 2.58936323235735E-01 4.95908247891321E-01 -4.87692799405870E-01 5.27893170944877E-01 6.47057418778831E-01 -3.87958745930216E-01 1.24959009578722E-01 -1.24806218459259E-01 - 0.01063836242325 -1.88819431391404E-01 -5.42428410609178E-01 -3.29075033500214E-01 6.74800253143063E-01 3.75116378085725E-02 -2.34955633862038E-01 -1.42487893510064E-01 2.92526058044989E-01 8.55479496572613E-02 -6.21842982586469E-01 6.82735793916407E-01 1.44924687232479E-01 -5.03697159677466E-02 3.49343052144576E-03 - -############################################################################################################################# -# Barium -############################################################################################################################# -Ba SVP-MOLOPT-PBE-GTH-q10 SVP-MOLOPT-GGA-GTH-q10 - 1 - 1 0 3 6 4 3 2 1 - 2.78454643596494 -5.86909837453856E-01 -2.20717404195451E-02 1.89871931695850E-02 -1.40331888258367E-02 2.92024535541032E-01 1.40750303606579E-01 -3.10757303396992E-02 3.19972376449266E-01 -9.07626658606030E-03 5.77152571047605E-01 - 2.31015272265152 7.94614421957555E-01 -4.13325561255124E-02 -3.46440356272209E-03 -4.07838535079282E-02 -2.58499993832727E-01 -2.58890255240101E-01 2.14689769288360E-01 -4.47394358560303E-01 -9.06869988543771E-03 -3.13373403570770E-01 - 0.77252778393451 -1.53752885733886E-01 -2.23245499034678E-02 -6.54319900152799E-02 -6.63849904125145E-02 -4.37493060607230E-01 2.37413528571581E-01 -5.55805764226161E-01 1.39818952385583E-01 -3.18350605690266E-02 4.16753870037777E-01 - 0.29118526657085 1.74940713221195E-02 7.73993398063717E-01 -4.37869287327685E-01 4.53237863106216E-01 6.08499690929753E-01 4.13302251365796E-01 -4.31491827408783E-01 6.62573131956890E-01 4.20857450894129E-01 5.30099651119792E-01 - 0.09230854535884 1.30972155025773E-02 9.45584908247347E-02 7.91246153661287E-01 5.95961720457875E-01 2.54214047617985E-01 3.68180530819632E-01 6.53712278690763E-01 -2.12487640241733E-02 7.33683018101340E-01 3.25934207192338E-01 - 0.02981357641677 -2.68954645011705E-03 -6.23938285503719E-01 -4.21362255805500E-01 6.58132089438096E-01 -4.70746842669306E-01 7.41905890237367E-01 1.74635660642659E-01 -4.88315432510488E-01 5.32362793555689E-01 8.81446761904714E-02 - -Ba TZVPP-MOLOPT-PBE-GTH-q10 TZVPP-MOLOPT-GGA-GTH-q10 - 2 - 1 0 1 4 2 1 - 5.33444210103687 -6.54061156366312E-01 -8.89170923537385E-02 -3.43597376356753E-01 - 5.01838165397801 7.50023405199508E-01 2.60637220753059E-02 4.71734046189968E-01 - 2.74618803539554 -9.81788970228469E-02 7.55402212701563E-01 -2.40874353700131E-01 - 0.64889304949651 5.45889778934122E-03 -6.48677061506355E-01 7.75491701022997E-01 - 1 0 3 7 4 3 3 1 - 9.85641145103764 1.12554825116804E-01 -1.32944707441589E-02 -2.71160598833198E-02 2.30761677395572E-02 -8.81911467310826E-02 7.06743789806658E-01 -5.12482558635603E-01 4.12768762994133E-03 9.68988186828631E-03 -4.15882167985851E-03 1.26079265194327E-01 - 2.74044291173891 4.26773768545989E-01 3.93506390597846E-01 4.13705111917280E-01 3.45630432287289E-01 -1.79136351822434E-02 2.52943960269132E-01 -1.03314508574752E-01 3.97191470957339E-02 -1.81351343665444E-02 -4.19448068492648E-03 2.85505045189898E-01 - 1.47306767875832 -4.90264475601874E-02 -1.24789810727495E-01 -2.70869378710089E-01 -1.99684360295211E-01 -5.90554562067422E-02 -2.00194256256583E-01 5.37005495064011E-02 -3.02785299742038E-01 -1.00604546386138E-01 1.07306920474408E-01 2.05808128140447E-01 - 0.54778704477577 7.48683148855918E-01 -4.67652827929044E-01 -4.06674724047662E-01 1.82899541970117E-01 -3.60069695410193E-01 -3.56395182514868E-01 -1.58321685690380E-01 8.09481146554354E-01 2.19334684060197E-01 -3.46540215257339E-02 4.68777213837857E-01 - 0.30295692771128 3.80094502195995E-01 6.59404511672499E-01 -1.08592844096745E-01 -1.50731950792488E-01 8.99078367223150E-01 3.83570992266088E-02 8.74141124721915E-02 -3.52031234523018E-01 3.82452560091525E-01 -7.69304635158402E-01 6.12164565597652E-01 - 0.10537785750901 8.34325073699689E-02 -3.97984873047580E-01 6.80100690801047E-01 2.23669370150329E-01 -1.13079026986001E-01 4.09221463817249E-01 2.04996472192263E-01 7.16905105282406E-02 8.09595558141431E-01 9.95166722253779E-02 5.13803763700153E-01 - 0.03054471221393 -3.01384634640081E-01 1.32280172687016E-01 -3.39159096517846E-01 8.56698838814911E-01 -1.93997201267162E-01 3.17023388199271E-01 8.05650950203968E-01 -3.49858782657217E-01 3.73675415598407E-01 6.20899544545972E-01 4.17380314714175E-02 - -Ba QZVPP-MOLOPT-PBE-GTH-q10 QZVPP-MOLOPT-GGA-GTH-q10 - 2 - 1 0 3 5 2 1 1 1 - 9.91187250225625 -9.68227914636233E-02 4.57946371758375E-02 1.27235126411924E-02 1.22184694532475E-04 1.09729810853860E-01 - 5.64646956693406 7.64905014824354E-01 -2.73830322597666E-01 -4.14736367289433E-02 -2.79937863585294E-03 2.10751552543166E-02 - 2.74863132378039 -6.16755024560961E-01 -4.31707434401745E-01 -3.34424388500595E-01 4.09367527429347E-01 -2.37093127665873E-02 - 2.43857257624234 -6.42341163024183E-02 8.58015404268370E-01 5.12884571656860E-01 -5.19226201610818E-01 4.05885838405910E-01 - 0.41991244656547 1.45027181353713E-01 1.89225461405331E-02 -7.89447778016321E-01 7.50209655761200E-01 9.06757829362753E-01 - 1 0 4 6 5 4 2 1 1 - 0.97094715608738 1.11446387723709E-02 -1.68187405707711E-01 -4.22588531767050E-02 1.06810834617872E-02 -6.09980725678840E-02 -8.22804417067964E-02 -3.05023606876364E-01 2.30420651996563E-01 1.12417244196279E-01 -5.90578452985001E-03 2.20495507468019E-02 2.50934919107318E-01 1.13118939637991E-01 - 0.46679047641152 9.55889634033216E-01 2.31380143128827E-01 1.62136384423529E-01 4.87164207119048E-02 5.10377393571408E-02 -4.99910268154090E-01 -2.54667091651985E-01 3.08013454409805E-02 -2.38141687210795E-01 -2.42629530056360E-01 7.37344169882097E-02 -2.55304377124856E-01 8.53121548250552E-01 - 0.21272691086497 -4.78577416999495E-02 6.86671926640532E-01 -5.99389964804314E-01 3.99766127556527E-02 -4.01051432711175E-01 8.09534679149499E-01 -3.82274106955157E-01 1.42240646704100E-01 9.08983862437108E-02 4.39996616669870E-01 -4.66318214111970E-01 -1.07542193774771E-01 3.92523895244361E-01 - 0.12166501502563 -2.83280267873329E-01 6.08360232601898E-01 7.13999583711963E-01 1.35661308784925E-01 4.51049504386209E-02 2.12066385217373E-01 7.41849625759102E-01 3.85203365275604E-01 -3.63138034362870E-01 8.63941591433040E-01 2.88997911113402E-01 9.17578916308797E-01 2.09665784480759E-01 - 0.03668075564442 -5.64455903776694E-02 1.69893816063469E-01 -3.14228862700556E-01 4.36921204784797E-01 8.21226869140916E-01 -1.69754494267953E-01 2.20223081159769E-01 4.09250845308114E-01 8.37021868158501E-01 -3.16038459912979E-02 8.32358469394285E-01 1.33206405101386E-01 -2.43756320367863E-01 - 0.01606840985346 2.06549338994564E-02 -2.18384545567515E-01 6.42064527224189E-02 8.86910573479564E-01 -3.95454302633778E-01 -1.19098765306893E-01 -3.11661204057977E-01 7.80933615406999E-01 -2.99855871414124E-01 -1.02534717773565E-02 1.68511735611723E-02 -2.43105725383465E-02 4.39981382190037E-02 - -############################################################################################################################# -# Lanthanides ... -############################################################################################################################# - -############################################################################################################################# -# Hafnium 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4.32795750140982E-01 5.30261126581772E-02 4.59022320736101E-01 2.90125861129564E-01 1.82300795412747E-01 2.69868048167508E-01 1.83463963026093E-01 - -Hf TZVPP-MOLOPT-PBE-GTH-q12 TZVPP-MOLOPT-GGA-GTH-q12 - 2 - 1 0 1 6 2 1 - 23.96391130211867 3.82696750089945E-02 2.05778636833889E-01 1.06041261094076E-04 - 15.97513180144814 -6.61379845702112E-01 -2.26824427584074E-01 -9.18565238145400E-02 - 14.61662173812918 4.62890460866590E-01 1.67311291573273E-01 1.45772327659894E-01 - 10.29000753526114 5.53840959123378E-01 -8.80698935745080E-02 -1.08019116230673E-01 - 1.33034129440574 -1.96521134187777E-01 9.04397676269914E-01 -5.66572721533133E-01 - 1.13524385661309 3.85251700491852E-02 -2.29175261294455E-01 7.98523649004749E-01 - 1 0 4 5 4 3 3 2 1 - 5.28826540133339 -3.74535284367061E-01 3.87358767524136E-01 1.06672855044016E-01 4.04494859526485E-01 -1.92687046158608E-01 9.91713283203129E-02 3.77356198935253E-02 -2.07388522813218E-02 1.58384641563692E-02 -1.13961528121462E-02 -9.86561358986038E-03 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2.76715921564884E-01 8.24076927349544E-01 2.35470149650685E-01 9.23344657789672E-02 2.40829611518890E-01 8.20262996520867E-01 4.74676681051450E-01 1.31239257323969E-01 -4.97876078849734E-01 5.19566744662369E-01 -2.25445511120271E-01 3.92487864217438E-02 3.37701932586643E-01 1.31260887825561E-01 -5.17552472970468E-01 - 0.04253426697647 -1.18872267322154E-02 7.42180709713168E-02 -2.80674933984335E-02 -2.80176952417296E-01 9.56219985859515E-01 9.13730976724398E-02 -5.26420544773305E-02 -4.41022211046199E-01 8.61445132306166E-01 -5.59579369089360E-02 3.83411909607305E-02 6.49155498538211E-01 1.06260627082415E-02 -7.63843624144295E-03 5.79717681986414E-03 -5.70204505789069E-02 8.44253291160217E-02 - -############################################################################################################################# -# Wolfram -############################################################################################################################# -W SVP-MOLOPT-PBE-GTH-q14 SVP-MOLOPT-GGA-GTH-q14 - 1 - 1 0 3 7 6 3 2 1 - 10.00028238159715 3.27556178358192E-01 3.30140438983935E-01 5.48012674194489E-01 1.89847027169415E-02 -1.86145287288600E-02 -4.88943340986378E-02 1.44000393448505E-02 -8.49719963264917E-02 1.42487086669693E-02 2.24956184823109E-03 -1.42871940502574E-03 -1.59159103722258E-03 - 4.48130396269046 3.17211532170866E-01 7.38098813185812E-01 7.18782928898978E-02 -2.81652090672474E-02 3.51836542000722E-02 2.36223899024137E-01 -1.80094448548432E-01 1.41035320723172E-01 4.77557107625602E-02 -6.42635321056601E-02 1.97875146484810E-02 7.65518356884269E-03 - 1.42319883695463 -8.35637480044631E-01 3.15537077867358E-01 3.19905996619083E-01 2.65844345743725E-01 1.68728495407314E-01 2.40012587974051E-02 1.51251866742833E-01 -6.83332676159430E-01 9.00829464030121E-02 2.51423572196051E-01 -6.49188595751864E-02 -1.73029789992758E-02 - 0.69716756564394 -1.31662464041164E-01 -6.81968696476001E-02 4.52899024108452E-01 -5.64770200056550E-01 -4.51345235831100E-01 -4.08375731776914E-01 5.68337232938115E-01 -1.50001329703007E-01 -7.63228705542615E-01 6.72233382113349E-01 -2.06908349713272E-01 5.81640329539443E-01 - 0.32601062606532 2.72998928605353E-01 -3.07568707961764E-01 4.36378612211302E-01 6.24024492477953E-01 1.41291825984574E-01 -3.15015250669147E-01 5.14230007748496E-01 6.61606556346887E-01 1.05665947208706E-01 6.46183920123837E-01 -1.33492931573907E-01 7.93556429980529E-01 - 0.12515833202769 3.45750427401717E-02 -2.96089356258842E-01 3.61250980305076E-01 -4.32750306659111E-01 6.62039151629061E-01 3.79655740309161E-01 5.27034692002774E-01 -2.05398510157110E-01 5.24392237554030E-01 2.50405545988771E-01 9.60028339469206E-01 -1.68177776072661E-01 - 0.04568387005680 -2.71098281864947E-02 -2.44408582041105E-01 2.57156923405462E-01 1.80356069759796E-01 -5.54954560615283E-01 7.28757659027233E-01 2.81560337207641E-01 -5.94396294821696E-02 3.47463467126469E-01 2.22937018208626E-02 1.14481938099813E-01 5.76057900328416E-02 - -W TZVPP-MOLOPT-PBE-GTH-q14 TZVPP-MOLOPT-GGA-GTH-q14 - 2 - 1 0 1 5 2 1 - 30.05599010952657 7.70274595834838E-01 2.91793213259182E-01 2.64171090563697E-02 - 27.01019220369720 -2.57230821030307E-01 -7.24271245209853E-02 -3.99821190336701E-02 - 12.92891236336562 4.65596712451840E-01 1.55948581461952E-01 6.04568445264692E-02 - 5.09685771348378 -1.48385580705942E-01 6.32571274823789E-01 -1.43780822622959E-01 - 0.55880574563625 3.18921263819380E-01 -6.96523262021675E-01 9.86597998934951E-01 - 1 0 4 6 4 3 3 2 1 - 7.42657549593530 3.22528011385650E-01 7.48086631322989E-02 2.16190171348754E-01 -7.50561521935056E-02 -1.06293183463304E-01 -7.70649715250001E-02 2.52760038758402E-02 4.68378632771692E-03 -1.43517933154460E-01 2.88721423719681E-01 7.63098704059963E-02 5.29626811882920E-02 -3.28886800069801E-03 - 6.04718792355793 5.92774090558061E-01 -8.49637435439242E-02 -5.01045154324582E-01 9.49822075462141E-02 1.30232849808916E-03 4.21022906822487E-02 -6.84074678561285E-03 -4.55955865472932E-02 1.73310636776418E-01 -3.17284709918445E-01 2.52324370000007E-01 -9.16829610365019E-02 1.24686736396199E-02 - 1.06304723974552 4.68964292765503E-01 -1.40286390141204E-01 -3.32489491244100E-01 1.88521616145372E-01 7.03119940510018E-01 -4.11496817562107E-01 1.08442164612295E-01 5.25185761830421E-01 -4.83705271226729E-01 3.66964060716280E-01 8.74292006180389E-01 6.90973319653213E-02 2.26059210495947E-01 - 0.44168294944269 4.62478036387246E-01 5.22181098185249E-01 3.29618244982296E-01 -5.41703608063079E-01 -1.44946028124374E-01 5.91032042551784E-01 -4.02096350952499E-01 8.06564589025329E-01 3.04214242815002E-01 -4.31487493597888E-01 1.91145719340667E-01 8.23988885582116E-01 7.74808361178083E-01 - 0.15247154353381 2.93659136258439E-01 -7.26775884267827E-01 5.89020069182639E-01 1.05693255273442E-02 5.33082278089888E-01 6.88214938974774E-01 4.13074455225929E-01 2.36087754343391E-01 4.26516328871554E-01 6.82322456378072E-01 -3.58956054910279E-01 5.50983428212306E-01 5.46531472377615E-01 - 0.05252818653131 1.56669809143237E-01 4.08201261253900E-01 3.68881379344582E-01 8.10092615003265E-01 -4.34898086986331E-01 2.80835237644028E-04 8.09470594732243E-01 -1.25678781753889E-01 6.64027674351851E-01 1.71937020070357E-01 2.71397961078810E-02 -3.83969535869565E-02 -2.22949101868972E-01 - -W QZVPP-MOLOPT-PBE-GTH-q14 QZVPP-MOLOPT-GGA-GTH-q14 - 2 - 1 0 2 6 2 1 1 - 22.09482307999387 3.52229446687622E-01 -1.73180613304835E-02 9.32278956238883E-02 -5.75767768071791E-02 - 18.88042730181024 -3.76547197053125E-01 1.52253417669166E-01 -2.05166041406913E-01 1.04587493395479E-01 - 13.17541772806692 8.04058889757034E-01 -9.13601532573512E-02 2.70574810773026E-01 -8.73796599764682E-02 - 10.10621166916935 -2.41416070962132E-01 -4.63397726543075E-02 -1.67062866965029E-01 4.99007141728589E-02 - 4.25719125888374 1.15240061079389E-01 9.77452126949622E-01 -9.79805164608527E-02 -1.23975990443294E-01 - 0.88766534174001 -1.26783027586022E-01 -1.03015867460368E-01 9.15693476869629E-01 9.79923996307258E-01 - 1 0 4 6 5 4 3 3 2 - 1.67075098234493 3.21060996213078E-01 -1.32048468362519E-01 -7.37373089763362E-03 -1.90619331202814E-01 -1.02040687623332E-01 2.99927555560241E-01 1.25912960623271E-02 -2.17551568212036E-01 4.06099885848754E-01 1.95603461883326E-01 5.72378180191410E-02 1.80143497719122E-01 5.22326493511177E-02 -4.15505970126788E-02 -5.44697942959668E-02 -1.11771792524564E-01 3.37420426397365E-02 - 1.00322700036031 9.11518873703356E-01 -2.23898651675136E-01 2.73807213214903E-03 8.16855134781625E-02 8.92908319886849E-03 -8.38450137217931E-01 -2.92957442946293E-01 -2.14648150902240E-02 2.13552591028144E-01 -2.82858755418715E-01 3.65744749017274E-02 -4.70993166899993E-01 9.68483623974190E-01 9.24682869729989E-02 4.86561939238710E-02 2.99805901791441E-01 2.17377762553207E-01 - 0.56332546050951 2.28635749278987E-01 8.66811041169359E-01 4.29064245681609E-01 -8.88144763166477E-02 -6.20710154121145E-02 4.29457061958708E-01 -3.20854149380305E-01 -5.47755055803493E-02 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4.30539124494229E-02 5.01635803605096E-02 -5.60488048846248E-02 -3.21325097496342E-01 9.42519405417173E-01 3.19364262516167E-02 1.03905050807418E-01 -3.57415669571140E-02 8.77841433814989E-01 -2.45369244948959E-01 1.44867075821050E-01 1.44333986425313E-01 1.92217299353797E-01 -3.32731773949660E-02 -6.85564426344291E-02 -5.33865285870032E-02 7.73657726707293E-02 - -############################################################################################################################# -# Rhenium -############################################################################################################################# -Re SVP-MOLOPT-PBE-GTH-q15 SVP-MOLOPT-GGA-GTH-q15 - 1 - 1 0 3 7 6 3 2 1 - 10.23993106325793 7.65811477299860E-03 1.56791606434276E-01 -2.42458365850506E-02 4.26734875735696E-02 3.28775316670078E-01 -2.56377544177131E-01 2.06682085027361E-02 1.43063507802307E-02 7.58406789867778E-02 5.22463443422603E-03 -1.27605644599737E-02 3.32059863413769E-03 - 4.56276296359565 1.19108080748086E-01 7.11776555565577E-01 -3.08052517570523E-01 3.02617943147559E-02 4.61901631954109E-03 -5.45071875715407E-01 -2.00717954805799E-01 2.79269234476288E-02 -1.03944475025390E-01 -8.20143137012276E-02 4.25376610828895E-02 -7.10180323551136E-03 - 1.61081090372052 -3.01727956709936E-01 6.09385716932996E-01 1.97332728858762E-01 -1.10863744952693E-01 3.02256343887147E-01 6.28019969961454E-01 2.10823630753436E-01 1.13004638665584E-01 5.56329597619161E-01 2.65535154570153E-01 -1.12060698864363E-01 4.37197064945463E-02 - 0.74458898271374 6.40572031877762E-01 -2.66978368002389E-02 4.07834194460370E-01 3.29894425907005E-01 5.24280455485650E-01 3.66491705912839E-03 6.25585313644712E-01 -7.31063085723871E-01 1.18502682497344E-01 6.94080440414406E-01 -1.14296903535585E-01 4.30372578228269E-01 - 0.36611369579052 -6.30849878652114E-01 -2.40802214737627E-01 1.48805382006628E-01 -2.12141310549383E-03 5.48276213751720E-01 -3.90742295489652E-01 4.72924665485806E-01 2.01404956827085E-01 -7.62352606238556E-01 6.11624729947498E-01 -2.11809979122953E-01 8.93838745561186E-01 - 0.14345260535207 2.88558155253554E-01 -1.52197227549970E-01 -3.87022845329054E-01 -7.60455604958952E-01 3.92109204300973E-01 8.21888237769042E-02 4.74163956378611E-01 4.77183800669062E-01 1.90269065292867E-01 2.58594655088157E-01 9.31027457898485E-01 -8.74860120985197E-02 - 0.04934659938486 -5.60798728203934E-02 -1.24808244562466E-01 -7.26166045237612E-01 5.45751653746154E-01 2.67020837668147E-01 2.88634971235298E-01 2.73847298855350E-01 4.28396773272821E-01 2.06190244992865E-01 5.81150076852753E-03 2.46436073616437E-01 7.87722273990041E-02 - -Re TZVPP-MOLOPT-PBE-GTH-q15 TZVPP-MOLOPT-GGA-GTH-q15 - 2 - 1 0 1 5 2 1 - 29.75548605665480 5.66356960792750E-01 2.87587217111947E-01 1.20899714560630E-01 - 26.62671282611858 -2.71956749407320E-01 -1.04175578002252E-02 -1.64923181460665E-01 - 12.47331906576578 -1.75161230426377E-01 -3.50679696236652E-01 1.75779042183806E-01 - 3.47360027701395 -5.54886211269918E-02 8.58981915625921E-01 1.84258256849444E-01 - 1.71299056481826 7.55988674316187E-01 -2.37400266045086E-01 -9.45163597663282E-01 - 1 0 4 6 4 3 3 2 1 - 5.53764186839188 -3.54598418426465E-01 4.23584763267011E-01 -1.89739491858356E-01 4.64418929690516E-01 -1.88453506038964E-01 6.18682898523920E-02 -6.90125754371766E-02 -4.83696230111033E-02 7.18983484744854E-03 -9.70822882022611E-03 7.25230042440603E-02 -5.10117297737916E-02 -1.10658948231743E-02 - 1.41046257271880 2.07794311325311E-01 -3.62190626847064E-01 2.53302886659358E-01 -4.43942172901607E-01 4.56102402989291E-01 -2.64779087402039E-01 7.43094583488097E-01 2.44884497428361E-01 -8.28713004744832E-02 7.89718339208997E-02 1.53389558498905E-01 -7.55748876208642E-02 1.38699416358778E-01 - 0.69272115363826 6.14610249287760E-01 1.88850257356736E-01 -7.48033588562868E-01 -1.35261575190171E-01 5.87873946998312E-01 -5.88414973192537E-01 -4.59058315308099E-01 6.23767004826526E-01 -2.22778778926735E-01 6.96487780906346E-01 7.21905465999399E-01 9.21339604072738E-02 -3.41240670944069E-02 - 0.28330754587080 3.63041768974949E-01 5.82714822047585E-01 4.46837111485644E-01 5.92660985652414E-02 5.51493813539174E-01 6.82807690215710E-01 -2.49546130529667E-01 7.10598246812318E-01 -5.96559818103819E-02 -6.71559993764571E-01 3.73042632942001E-01 7.79228502650119E-01 7.72477978410340E-01 - 0.11563018260818 5.65857729888490E-01 -2.14061679385723E-01 2.99255164841079E-01 5.92883117802657E-01 3.26266942003587E-01 3.17569063492049E-01 1.88567620984369E-01 2.03567543312483E-01 9.58263183466253E-01 1.55111172720416E-01 5.57551083876804E-01 -6.13162814321602E-01 -6.18056784173788E-01 - 0.04091169112587 -3.66255485380110E-02 -5.18025590133414E-01 -2.25976249495896E-01 4.62506053286923E-01 -1.62650752623384E-02 1.12941210384781E-01 3.66718077850868E-01 4.70858058840231E-02 1.47047966799301E-01 -1.83089239609337E-01 6.36696431735088E-03 -5.64596467543349E-03 2.75526827416776E-02 - -Re QZVPP-MOLOPT-PBE-GTH-q15 QZVPP-MOLOPT-GGA-GTH-q15 - 2 - 1 0 2 6 2 1 1 - 23.78963642996315 2.32126507015005E-01 2.14378078938470E-01 3.38124501556079E-02 8.01387827860994E-03 - 17.94094079348497 -3.87470715391866E-01 -1.15868411459843E-01 -2.57378063123379E-01 -7.44521197789760E-02 - 13.65056175510237 7.44957665692405E-01 3.10983531708169E-01 4.96276653689873E-01 1.55644365661583E-01 - 9.00333262154237 -2.62272469035238E-01 -1.59039121360601E-01 -2.87153016904439E-01 -1.11519112754299E-01 - 4.26476762795789 -3.92805241530490E-01 8.97247608362506E-01 -6.18203718975921E-01 -5.22271076789957E-01 - 2.11275272382454 1.33936552117726E-01 -1.16443465541646E-01 4.70839718552645E-01 8.27625459306508E-01 - 1 0 4 6 5 4 3 4 2 - 0.98184251704565 5.78201523621901E-01 4.59008552684578E-02 5.91547226069291E-01 -4.07638556264507E-01 3.63539417519692E-01 2.49607814162922E-02 -7.77438942824658E-02 -1.46467369933868E-01 6.81432338232048E-01 -8.86568312644113E-02 5.50268165126457E-01 -1.72996256884760E-03 4.01173742387981E-01 1.79458144017465E-01 4.31952341761646E-01 -1.04992120259046E-01 -9.59551791383233E-02 3.69536830630579E-01 - 0.54759035886974 2.39904276803474E-01 -3.14954575028739E-01 4.46342911705818E-01 7.25023520696545E-01 -1.49636940039958E-01 -1.05625144383694E-01 -6.12036451628929E-01 -2.86877326976492E-02 5.14404229472225E-01 -1.13001853199337E-01 6.54709689872479E-01 -3.98686848312947E-01 6.25419865530412E-01 -5.00804378476352E-01 3.97451691478377E-01 1.40938923478246E-01 4.07437014972078E-01 -6.27758535624407E-02 - 0.35216956610987 -1.34782491291980E-01 7.37691633493245E-01 3.08383394346209E-01 -9.57408998076398E-02 -3.25590235666777E-01 6.67516748705093E-01 4.93495379769507E-01 -2.93270078648675E-01 2.95377639581693E-01 -2.41839515142778E-01 2.51266240786584E-01 8.91111454903670E-01 4.33057373394828E-04 7.16944483643022E-01 4.96227689194503E-01 -1.61182110312619E-01 -7.78307719417391E-01 2.49581347031151E-01 - 0.23878350718968 -3.71694330810113E-01 -5.86291452589976E-01 2.70726651268373E-01 -5.04840838282078E-01 -2.11711970126870E-01 -7.05060489079355E-01 5.92006650211542E-01 -5.76786639360705E-02 3.14733058822710E-01 -1.47246043311458E-01 3.72112681050477E-01 -3.57714712541093E-02 -6.11522466668218E-01 -4.38961405516750E-01 5.86016126743743E-01 -2.86459006564610E-01 4.14373180915795E-01 8.11533497020155E-01 - 0.11462973343939 -6.67572566391386E-01 1.01564041559732E-01 4.85231767649662E-01 2.00541327109493E-01 3.56174578719848E-01 2.11909240788630E-01 1.30124125498411E-01 7.94683524289147E-01 2.90234724609453E-01 9.40727772872732E-01 2.57079136944667E-01 1.88266361048556E-01 -2.63031152638188E-01 9.61626534944948E-02 2.53122157195145E-01 9.00006312097236E-01 2.16966855523596E-01 -3.71499050727798E-01 - 0.04180038395945 -7.84398440786449E-02 2.13274262429301E-02 -2.16810466877890E-01 6.26441227188170E-02 7.53496242659585E-01 -2.50171715179953E-02 9.17900702363772E-02 5.06821716638756E-01 -2.22982838535749E-02 -1.19306564925007E-01 2.94603907922913E-02 1.01204536919624E-01 6.90240406054240E-02 -3.23416907136879E-02 4.14931391609326E-02 2.25971408790190E-01 -1.56533339708947E-02 2.47530352424141E-02 - -############################################################################################################################# -# Osmium -############################################################################################################################# -Os SVP-MOLOPT-PBE-GTH-q16 SVP-MOLOPT-GGA-GTH-q16 - 1 - 1 0 3 7 6 3 2 1 - 11.03284861894826 4.15159652670825E-01 -5.09728925235150E-01 -5.10838460706690E-01 -1.05417149314037E-01 -7.67620462595937E-02 -5.80049188524038E-03 2.73642517601530E-02 -1.07353858995514E-02 5.73243006710628E-03 2.21144319025159E-03 -9.61893868584821E-03 2.43138416480762E-03 - 4.54645040767267 -3.35693767741211E-02 7.34670321367977E-01 -2.49467469852163E-01 2.86898068435536E-01 7.74193168616006E-02 5.67429424639665E-02 -2.50685735073678E-01 7.88943459407317E-02 -5.45156156766528E-02 -8.54643064911575E-02 3.13498169672268E-02 -8.43467007921066E-03 - 1.45578005998397 8.03971656096521E-01 2.41297305202311E-01 2.50191567750102E-01 1.69834824105575E-01 -3.90978752022768E-01 -1.39197401289849E-01 5.12830691145434E-01 -2.03766819991840E-01 1.19344040472945E-01 4.79704049621641E-01 -1.18553648512891E-01 1.23406712330188E-01 - 0.68330036659163 -6.26533194441398E-02 6.30599316114706E-02 4.38150580687543E-01 -5.08012665137949E-01 -3.81274518175488E-01 5.05725661310503E-01 5.41596967871512E-01 -5.01045796196464E-01 -4.96105744661083E-01 6.26874827568510E-01 1.13080457031907E-01 2.29873987456539E-01 - 0.45898035551360 -2.02784508196329E-01 -1.50000930617293E-01 4.51097791441037E-01 9.07665826875837E-02 -1.22751889894682E-01 -7.21421061117070E-01 3.88040483274976E-01 -1.28014909901379E-02 8.12316940299395E-01 5.45427525471644E-01 -3.96452692389359E-01 9.29097275008340E-01 - 0.19296571651652 1.16629850763306E-01 -3.06369555696938E-01 4.18691970508711E-01 6.15043287941877E-01 3.46577713845849E-01 4.26709251144505E-01 3.71227835513602E-01 6.32406629809438E-01 -2.66990043452607E-01 2.65540478710519E-01 8.26424221101232E-01 2.61057969476393E-01 - 0.07035175662465 3.48562216311215E-01 1.47893249889774E-01 2.08437311935378E-01 -4.82844870495474E-01 7.44778528611130E-01 -1.38141591510461E-01 3.02819655979377E-01 5.48626105151710E-01 -7.40863159469363E-02 -4.00000724576719E-02 3.63222765160537E-01 2.18784848497981E-02 - -Os TZVPP-MOLOPT-PBE-GTH-q16 TZVPP-MOLOPT-GGA-GTH-q16 - 2 - 1 0 1 5 2 1 - 30.89874504973131 8.14424505601529E-01 -5.82841658116848E-02 2.36692862273004E-02 - 27.03422619148425 -3.56599911516396E-01 1.07055822355040E-01 -1.63412667077105E-02 - 14.03168041081798 3.90273105959075E-01 -1.10597542267726E-01 -7.83093822203012E-02 - 4.43642945685688 2.27596777124995E-01 7.66891016558832E-01 2.40021244424702E-01 - 1.30224112433693 7.37281329586983E-02 -6.20313113903955E-01 -9.67176390723517E-01 - 1 0 4 6 4 3 3 2 1 - 5.86915403853050 -1.84139704355396E-01 4.24737965263857E-01 6.17566636136844E-01 2.40702512943529E-02 -1.20139928046535E-01 1.31263780326473E-02 1.00888380184079E-02 -5.36976877065129E-02 -4.28503742678786E-03 8.66742483895655E-03 4.06859305570953E-03 -3.54519401750851E-03 -1.11033712695013E-02 - 1.33559215069342 3.41083417302898E-01 -1.60432921308551E-01 -4.41032886742975E-01 9.02610666648272E-02 7.80397597456685E-02 -3.42166633308286E-02 -4.61770714128795E-04 4.48689544887103E-01 -2.38929666552320E-02 -5.39328349295078E-04 1.90602754599347E-01 -9.02788845271781E-02 1.59197830683099E-01 - 0.60361869716252 5.61703202942822E-01 5.29390532227828E-01 -2.16957298664481E-01 -4.74066495722546E-01 4.53329669548676E-01 -7.48083903576944E-01 2.94552630759162E-03 6.04477694217216E-01 -6.24129675113011E-01 -7.84186324752523E-02 2.51986404732948E-01 7.18869490453053E-01 -8.97332190531007E-02 - 0.46738261645726 1.22270288815661E-01 -1.65093171600124E-01 -1.52503981786995E-01 5.95272779855681E-01 3.43136106137111E-01 6.43249246325537E-01 -7.95090154548705E-02 4.01318692011584E-01 6.91649432660995E-01 3.73361528355931E-01 7.20777373753562E-01 -5.62244508956990E-01 8.33236228332703E-01 - 0.21405708378347 2.46191311664205E-01 -6.96232809168835E-01 3.76114829648569E-01 -4.83390762708122E-01 7.91718084855417E-01 1.37753697577340E-01 -1.78082606642824E-01 5.11306709101590E-01 2.59555356170484E-01 -3.47908868002069E-01 6.14888607525580E-01 3.96154709761939E-01 4.46371144181374E-01 - 0.08330760327418 6.77262133932389E-01 4.01088910261042E-02 4.60772333973657E-01 4.22514151919021E-01 1.71489040677917E-01 7.92572852470347E-02 9.80741672237247E-01 -8.89366319782200E-02 2.53229130679958E-01 -8.56350215543586E-01 5.04862965528403E-02 -4.47925036677229E-02 -2.70094251487731E-01 - -Os QZVPP-MOLOPT-PBE-GTH-q16 QZVPP-MOLOPT-GGA-GTH-q16 - 2 - 1 0 2 6 2 1 1 - 24.06896038528126 6.08201943097496E-01 2.33183644713337E-01 -6.62987496114893E-02 2.74364302601761E-02 - 18.05958670509019 -1.98943653988998E-01 3.95035050692548E-02 3.18486848917053E-01 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5.73627239660374E-01 -5.65720500593298E-01 -4.60595093224557E-01 -3.02495463429266E-01 -1.08407204285816E-01 3.70737758597438E-01 -6.86570712700037E-01 6.98418536499369E-01 -4.55693715900119E-01 2.78320864598673E-02 -3.00510145592763E-02 7.35894544893784E-01 3.88584818151255E-01 - 0.36352828602842 1.48030863041977E-01 7.28190934908831E-01 4.47840776264461E-01 -1.48522463144746E-01 -4.70475372550319E-01 4.11533062671394E-01 1.41549524911964E-01 7.23283749199408E-01 -2.78057834850634E-01 7.54016009484333E-01 2.62931076190339E-01 1.27270493616911E-01 4.15051895253052E-01 8.46223623107467E-01 2.45701739304519E-01 1.48327369088393E-01 4.06381112419536E-01 3.73114605879590E-01 - 0.19064939146327 -4.52529683435891E-01 -4.92466202842213E-01 4.76756874372819E-01 -4.75364933986133E-01 -2.82140074455608E-01 5.35288033016283E-01 7.33826439341504E-01 -3.64042033534161E-01 2.01008804807591E-01 -4.97025427057969E-01 7.02919727366189E-01 3.98729033215355E-01 2.52507085773602E-01 -2.48097177812078E-01 7.39798330894090E-01 1.10524174660701E-01 -4.27366824822585E-01 7.81529720051709E-01 - 0.10047577255163 -4.53661639068831E-01 8.75020364444212E-02 4.20038391338623E-01 7.16134794837105E-01 1.98230866116043E-01 4.31622528465630E-01 -3.10812901017718E-01 3.51705605416867E-01 5.63198678290086E-01 3.61841406944006E-01 3.23141452620102E-01 3.48601979127763E-01 6.25185225264332E-02 -4.74861610285998E-02 -2.45499278179690E-01 4.69262861713154E-01 2.72326936243050E-01 -2.74660100778493E-01 - 0.03197852008376 1.96106496502351E-01 3.93271840504818E-02 5.34568176567512E-01 -2.09252860701487E-01 6.34458913346303E-01 -3.94427244518507E-02 -1.57308591471519E-01 -8.38141369777745E-02 6.50411729585798E-01 6.59397202037224E-02 -1.18896419931510E-01 -1.68233538716445E-01 -5.21793716735766E-01 -6.21299393874200E-02 5.61886830013948E-01 1.83384126997622E-01 3.20207155897742E-02 3.70351538645893E-03 - -############################################################################################################################# -# Iridium -############################################################################################################################# -Ir SVP-MOLOPT-PBE-GTH-q17 SVP-MOLOPT-GGA-GTH-q17 - 1 - 1 0 3 7 6 3 2 1 - 15.10199299693367 -6.80221756149813E-01 4.67719320841683E-02 -1.44393467418370E-01 -2.35730129035144E-01 -1.83843613790363E-01 -3.00325744706289E-01 1.39731817350699E-01 2.26593802139127E-01 1.18501519221025E-02 2.04104493542779E-01 1.15110843882998E-01 -1.05026988596334E-01 - 13.45844879176765 7.09473374730508E-01 1.82391987045167E-01 -1.35560590679291E-01 -3.40447544642499E-01 -1.91962843141110E-03 -2.72762109852554E-01 -1.43508868233613E-01 -2.73282394064393E-01 -4.18643631988252E-03 -2.41408565341746E-01 -1.23315696560845E-01 1.08542151716657E-01 - 4.98297807191548 -9.93234323936978E-02 9.17318487569259E-01 1.11640784042792E-01 2.63138698645836E-01 2.33728232338252E-01 8.99382214417057E-02 -1.13186605946673E-01 2.56689904515908E-02 6.90247801102692E-02 3.04770224377288E-02 -6.85508320081047E-03 -2.98371062576977E-03 - 1.04457929718199 2.32936030436993E-02 1.28476174881092E-01 7.98267941805756E-01 -2.61065618869147E-01 -4.90190695159082E-01 -1.48728177067956E-01 8.97987277072949E-01 -3.56351442666205E-01 -1.70714891375916E-01 7.89605638071697E-01 6.67905945034959E-02 2.38213112151652E-01 - 0.50590829668728 1.07502618790013E-01 -2.68028100650427E-01 3.48822539368529E-01 6.78696134711082E-01 -3.74772390778611E-02 1.23124520114402E-01 1.13205439165930E-01 1.65654596846101E-01 -4.05384106287770E-01 4.98386200373227E-01 -6.15150071399335E-02 7.01365507626810E-01 - 0.24729521799930 -1.07091030840129E-01 -1.60685435557042E-01 4.06412645934149E-01 -4.24926699177875E-01 7.06694728213053E-01 2.86347510083893E-01 3.07141323171349E-01 8.37670562971238E-01 1.39298067461757E-01 -1.66917781620985E-02 9.11149983964632E-01 6.51604380059327E-01 - 0.05184641665213 2.26463001533104E-02 9.43787176431605E-02 -1.55660137795100E-01 -2.23469014821843E-01 -4.12868083229568E-01 8.41452185320529E-01 1.83130015429923E-01 -1.31123287941860E-01 8.84417225077783E-01 -1.64286114882937E-01 3.64768923484803E-01 6.27032713334600E-02 - -Ir TZVPP-MOLOPT-PBE-GTH-q17 TZVPP-MOLOPT-GGA-GTH-q17 - 2 - 1 0 1 5 2 1 - 30.01608128454462 8.45529299028383E-01 7.09329986000273E-02 -6.00198142026996E-02 - 27.11515948891081 -1.48295170312671E-01 5.47698602354916E-02 1.67884395566746E-01 - 13.83634877664487 5.01771799373662E-01 8.44199339221481E-03 -5.07574979548236E-01 - 4.99222303168837 -3.78137841799129E-03 8.63094078873113E-01 2.33019148191221E-01 - 1.09716912702606 1.06299150876589E-01 -4.96956855150557E-01 8.10112441788859E-01 - 1 0 4 6 4 3 3 2 1 - 6.09611637177855 3.64837853469705E-01 3.09951972262499E-01 1.01106266963673E-01 7.89485618306838E-04 -1.60596975690496E-01 1.29842849146786E-02 5.25389102272802E-02 -2.04451437936083E-02 -4.06724644745181E-02 -6.29301479381821E-02 -4.54014993533194E-02 1.10848656804569E-02 3.42919836901272E-03 - 1.39514661393736 3.11901193770393E-01 -5.37380260133121E-01 -2.71203941480662E-01 -1.01424682721867E-01 4.63989768129256E-01 -4.04211694279242E-02 -5.63791368721822E-02 3.88111146711181E-01 5.02043955797884E-02 2.74855731901550E-01 -9.56836178460429E-02 1.37260457713004E-01 9.89403785688479E-02 - 0.70556238324367 6.75377419458278E-01 3.01410996601344E-01 -4.73894136460477E-01 -2.45540688587770E-01 4.94766574964519E-01 -6.80984905837507E-01 -5.75296702445238E-02 5.81696778376705E-01 -4.34064782460981E-01 5.42915606262834E-01 8.67577004888620E-01 6.94135627951496E-02 1.60260703898010E-01 - 0.41763528969085 2.05029961091789E-01 5.27680867699791E-01 4.04960642074521E-01 3.40505611622995E-01 2.07056639103897E-01 6.47235895132479E-01 -2.95282399353707E-01 6.81949155116809E-01 4.41320743509451E-01 -5.34559832960864E-01 3.43238416519443E-01 5.81098391163574E-01 7.68090170552053E-01 - 0.17799092209317 5.17966442220275E-01 -4.85922455908704E-01 5.94875939114414E-01 1.49520276056723E-01 6.67326534152547E-01 2.94224151945402E-01 -4.30246670717718E-02 -8.00595068958405E-03 7.24849823769555E-01 5.22813369919800E-01 -3.03559117317361E-01 7.98785152428393E-01 6.11870419985098E-01 - 0.04454704169644 5.61231420580539E-02 -9.86707187816136E-02 -4.16869029513752E-01 8.89450277528903E-01 1.61031014985476E-01 1.70220268748710E-01 9.49583369449210E-01 -2.13217838158492E-01 2.95367175316839E-01 2.58164158657931E-01 1.61656244666217E-01 -2.20315648196302E-02 1.29471202161514E-02 - -Ir QZVPP-MOLOPT-PBE-GTH-q17 QZVPP-MOLOPT-GGA-GTH-q17 - 2 - 1 0 2 6 2 1 1 - 23.44810750660176 3.56786600101125E-01 4.97794791295472E-02 7.16929358026674E-02 -1.11651054911189E-01 - 20.60384626453147 -5.58933280061836E-01 9.02391726434019E-02 -3.09148173154478E-01 1.93573306194403E-01 - 15.88347526331480 6.28260115425787E-01 -1.32371603989951E-01 4.37080678852776E-01 -9.22058793832522E-02 - 8.08371804939248 -3.67275097429138E-01 -1.43274156407007E-02 -3.96179656042438E-01 -1.85879963912320E-03 - 4.65498388038248 1.49159329866592E-01 9.34531404916114E-01 -5.48880607399132E-02 -2.83610090908218E-02 - 1.67437451500513 9.19055760818759E-02 -3.13532186580463E-01 7.40457285122611E-01 9.69924580006404E-01 - 1 0 4 6 5 4 3 4 2 - 2.39148875248974 2.80781777515031E-01 -1.13803543730776E-01 -1.71434606664915E-01 1.24566988525993E-01 9.20318514753373E-02 -1.67573895184008E-01 -2.39828921877444E-02 6.93352806342682E-02 -1.68950213173379E-02 -7.86975451400384E-02 5.37851922267367E-02 -3.18298206841464E-02 4.33504108522029E-01 2.26915915029278E-02 -7.60762179330902E-02 6.03675824859490E-03 2.46225598315332E-01 2.93519185534326E-02 - 0.96656574658981 8.47074134540235E-01 -3.74875498630982E-01 -5.32818460848960E-02 -1.93330953590728E-01 -1.69145271821913E-01 4.32704485019415E-01 -2.24955958151804E-01 -2.99790418227823E-01 -1.89473557846176E-01 -5.25820730794723E-01 -4.48615559034656E-01 -3.81332914314786E-02 8.33869742941417E-01 -2.04666965289064E-01 -1.47642927766060E-01 -2.14268046061320E-01 9.07520946270142E-01 -3.18399983905194E-01 - 0.85709256665834 3.96976195963635E-01 8.73812476603224E-01 2.57403566885367E-01 1.49998491324624E-03 -1.02948003714103E-01 8.70305647813855E-01 1.50265410998031E-01 -1.43613272754617E-02 7.90913623770903E-02 8.35306126906391E-01 -1.40429628363989E-01 3.35831535949679E-02 1.76908286814840E-01 9.67530033275574E-01 -1.19548560826706E-01 5.58242674066246E-02 3.07924333219976E-01 9.25531413211798E-01 - 0.22400177636446 -4.74385920587921E-02 -2.74581438399093E-01 9.34252955960519E-01 -8.96742704102963E-02 -1.02328846827988E-01 -4.56636071339536E-02 8.82739940748357E-01 -1.61908155695419E-01 3.28439060595851E-01 -1.32370454382285E-01 8.78110882229241E-01 4.53743159622260E-02 1.75378361705337E-01 8.92334578115185E-02 9.73238187433211E-01 2.60478052436013E-02 6.17794495439268E-03 -1.69749368723088E-01 - 0.05458934462326 1.97598692110066E-01 -7.04657732346217E-02 1.57302737108740E-01 8.11693633836316E-01 4.83317985886767E-01 1.57077211717206E-01 7.15418979821387E-02 9.36929044540675E-01 3.06338700244642E-02 -4.46825483561985E-02 -5.09574772751421E-02 9.97151904013116E-01 1.52694583248246E-01 -9.84817302073875E-02 -5.79618767412464E-02 9.71959196451119E-01 1.22214596546044E-01 -7.17967585535185E-02 - 0.03143616576437 6.88566678436058E-02 5.10732628893211E-02 6.27844522732480E-02 -5.29354255498624E-01 8.41578430980029E-01 2.22594299772326E-02 -3.76685409689051E-01 -3.25851329972246E-02 9.21275330729839E-01 8.02885341145059E-03 -4.95516577628423E-02 -5.84278772603938E-03 -1.77103620092227E-01 6.18134170431973E-02 -8.70055625593939E-02 -7.45201008554984E-02 7.73738794003725E-02 8.47460651823926E-02 - -############################################################################################################################# -# Platin -############################################################################################################################# -Pt SVP-MOLOPT-PBE-GTH-q18 SVP-MOLOPT-GGA-GTH-q18 - 1 - 1 0 3 7 6 3 2 1 - 16.64755431747028 -5.28616492532735E-01 -3.25388477359287E-01 -1.82479035409811E-01 1.48773478900506E-01 4.17018512493768E-01 2.16436321638477E-01 -5.14095030050249E-02 -2.96155591503878E-01 3.34594987921659E-01 2.83949882923132E-02 -2.17857413891040E-01 -7.05996820481217E-03 - 13.56384930855936 6.90141534154150E-01 8.82274404424864E-02 -1.23703472431478E-01 2.56783579426258E-01 6.06813779523785E-01 -1.64755097946981E-01 8.20506595978974E-02 3.95840319892391E-01 -4.27754320833829E-01 -3.39632725659775E-02 2.87604114397303E-01 1.36497626822340E-02 - 4.62015272773856 -3.12366946580361E-01 7.96357257303660E-01 2.03168014530209E-01 -2.42476355914018E-01 2.47320014500881E-01 -2.54999138464676E-01 -1.90654568854804E-01 -2.92767853368408E-01 5.81902576775888E-02 -1.10705586255934E-01 -1.58013827259215E-01 -2.08949018374056E-02 - 2.23476517321156 3.18860591520944E-01 -4.38170171890160E-02 4.56289328468192E-01 -1.10231538355677E-01 -4.19103083528249E-01 9.74072860674514E-02 2.40894575878243E-01 4.35023261754067E-01 -2.27803800481283E-01 2.80265539043616E-01 1.33810025838900E-01 -1.85336790455267E-02 - 0.91653360364370 -1.92411851815805E-01 -9.05816705541433E-02 6.51558968545997E-01 6.69761527536311E-01 7.35917562584215E-02 -2.23664447479207E-01 8.81666745553066E-01 9.55294021154789E-03 4.00403105788898E-01 7.45792145588254E-01 -3.41362417858648E-01 4.43536151340421E-01 - 0.32043442994176 8.54875215866764E-02 -6.46534238426122E-03 4.57584494850456E-01 -2.91291711059334E-01 3.90033821836896E-01 6.96730783132087E-01 -2.12784054767471E-01 1.57755743003546E-01 5.47009979706065E-01 5.82707267186814E-01 2.20294056213354E-01 8.95608356320640E-01 - 0.09546506496391 -2.63371116582742E-02 -4.91921340873413E-01 2.60785351816255E-01 -5.54573264220005E-01 2.52023578770019E-01 -5.62173253676572E-01 -2.71352329583026E-01 6.75030309999557E-01 4.36175644024250E-01 1.07154271493735E-01 8.13566688382154E-01 -1.20457954771476E-02 - -Pt TZVPP-MOLOPT-PBE-GTH-q18 TZVPP-MOLOPT-GGA-GTH-q18 - 2 - 1 0 1 5 2 1 - 29.93082979762177 5.16579993422888E-01 5.16156410736595E-02 -8.73857062320192E-02 - 26.88540837407967 -5.84405748358461E-01 -3.93686838695534E-02 1.05281024194409E-01 - 14.29682665930563 5.90884043326208E-01 3.48961601744255E-02 -6.31490191373651E-05 - 6.22921844418639 -1.83398944718448E-01 7.30978107510387E-01 -1.11958411235975E-01 - 1.01198399168461 -9.39995005275477E-02 -6.78409313521379E-01 9.84248421109541E-01 - 1 0 4 6 4 3 3 2 1 - 8.17632245305749 4.59041518537255E-01 2.63254195832115E-01 3.80986836161250E-01 2.51377603414016E-01 2.51716356071720E-02 2.11823817154594E-02 3.17162574725186E-02 -6.23979336270643E-02 -7.49934828104012E-02 2.37555509843749E-01 -4.79130167319654E-02 1.36991443887488E-01 7.53876213350863E-02 - 5.32062968557116 -3.32450266792572E-01 -8.70902785886894E-02 -2.16126519012817E-01 -1.22186248545689E-01 -1.94417275310676E-01 -1.22183765214474E-01 -1.32109663308440E-01 -6.39157693398968E-02 1.61343998945938E-01 -1.70852169655967E-01 1.32655983571629E-01 -2.29440865344320E-01 -1.31372512549242E-01 - 1.63482202119631 7.98053418872808E-01 -3.87487108638434E-01 -1.69605023451750E-01 -2.23591981149215E-01 3.94762616705877E-01 1.26735039434036E-01 3.51235478703740E-01 5.50742324847958E-01 1.94647786586631E-01 -1.38842729150891E-01 2.80819070883577E-01 9.95868815816992E-02 2.08073293544635E-01 - 0.64283434355040 1.42826613901423E-01 7.57214741678921E-01 1.09023271867684E-01 9.68399900226870E-02 6.97021630845839E-01 5.53573444756897E-01 -1.84879791414384E-01 8.11428461250098E-01 -6.05546875846063E-03 -5.68178447669809E-02 7.60768838285136E-01 4.79550006558327E-01 7.93893632542438E-01 - 0.22776888792854 4.23635016150937E-02 -1.64560316365188E-01 -3.74294705333382E-01 9.04231522213949E-01 2.25123244163066E-02 -4.47008932222224E-02 9.02202795985437E-01 1.40031610634237E-01 2.14322595360395E-02 9.42857305604090E-01 -3.73407519790697E-01 8.21988237757052E-01 5.50898965244340E-01 - 0.07685693728000 -1.40265238339165E-01 -4.15345626741237E-01 7.92079474687885E-01 2.11834411040737E-01 -5.65141424473151E-01 8.12477036849440E-01 1.00121586158312E-01 -1.03340041737495E-01 9.64344502896304E-01 5.37721695088500E-02 4.27837563961390E-01 -1.14192008597221E-01 2.58926837418857E-03 - -Pt QZVPP-MOLOPT-PBE-GTH-q18 QZVPP-MOLOPT-GGA-GTH-q18 - 2 - 1 0 2 6 2 1 1 - 23.60314296647343 3.33800278432353E-01 1.72925507952730E-01 1.18209740586320E-01 5.88050686674915E-02 - 20.88846894535915 -4.24934737696963E-01 8.74862390318926E-02 -2.70542712826431E-01 -1.20980830021974E-01 - 15.65950558259051 6.34196948339295E-01 2.71555132536592E-01 2.82298534170427E-01 1.12486532701778E-01 - 7.69500442337193 -1.42841632781059E-01 4.84585703936442E-02 -2.21088373815897E-01 -1.45366243670398E-01 - 4.65109219411150 1.14250862166750E-02 8.67194733441233E-01 -3.90052636011577E-01 -1.85366388447767E-01 - 1.37662588209076 5.34104679705584E-01 -3.66504840240305E-01 7.95059436442409E-01 9.55908123127912E-01 - 1 0 4 6 5 4 3 4 2 - 2.08339933659362 2.76958384592556E-01 -2.85134481935107E-01 -3.47808114405048E-01 -1.36197637245265E-01 2.47302914797483E-01 2.08593399380025E-01 3.18168535882437E-02 -1.98870382670771E-02 -1.73696780821456E-01 2.05569365495304E-01 3.33665545080122E-01 -7.83715795404480E-02 1.22658200402189E-01 -3.08151459190937E-01 4.67377005299845E-01 6.31150035824066E-01 1.28144625116311E-01 -1.60266671771824E-01 - 0.72727130407157 7.49530057001858E-01 1.63622280169990E-01 -4.05410861343998E-01 2.47926044991811E-01 -3.70062239949553E-01 5.94107129717428E-01 -6.15304941813094E-01 1.94101603374782E-01 -4.16935895021745E-01 7.63541167088315E-01 3.73364813464681E-02 3.01731949901613E-01 9.06867452395191E-01 3.97942826708434E-01 7.08501263126253E-02 -8.90855740325076E-02 5.44812229460530E-01 4.35983694006693E-01 - 0.32710120263741 2.21032019280305E-01 6.00339883323094E-01 5.79157385285068E-01 2.56522457519520E-01 -8.94089003041173E-03 2.87030405458974E-01 2.64537804145844E-01 -7.63456762990568E-01 -1.05960623878635E-01 5.95475743537500E-01 -1.99874231644055E-01 -5.37835905818911E-01 -3.87762199630548E-01 8.55250112084309E-01 2.04241223010555E-01 2.02142375698175E-01 3.34364475902154E-01 4.26026879701209E-01 - 0.25658882685722 4.09249416156303E-01 -1.41161645619031E-01 4.10467069933565E-01 -7.82453365319121E-01 -1.47088964711076E-01 1.87379934279282E-01 6.11627689906917E-01 6.01894397323444E-01 -1.54774378267198E-01 -1.53785246307062E-02 8.85391871379860E-01 -3.08531626365255E-01 1.10649523198658E-02 -1.28580417706435E-02 7.10514402787344E-01 1.06229802304367E-02 2.41684431612003E-01 -7.33664391785920E-01 - 0.11586514458675 2.87270257387973E-01 -6.57709724452698E-01 4.48428051661270E-01 4.82965897218550E-01 1.92542843248167E-01 6.96327704986156E-01 2.57989358898539E-01 -1.32088963925158E-02 4.56815391194587E-01 1.41094006607574E-01 2.51697862493407E-01 7.18624956723251E-01 1.09781748669540E-01 8.21007014806253E-02 -4.61819698069512E-01 7.42327070893353E-01 7.18316104359104E-01 -2.53796679902083E-01 - 0.03241401499313 2.50268471652977E-01 2.81086124349227E-01 -9.83734675180130E-02 -9.32189993313322E-02 8.62036749423009E-01 3.39933227894326E-02 -3.31300960185861E-01 1.28885623119903E-01 7.43055061325653E-01 3.27769268512364E-03 7.28030373466981E-03 -4.39849002246493E-02 3.52146095384319E-03 -9.12445956086646E-02 1.29291791109549E-01 4.11038299382764E-02 2.38662245331842E-02 7.59708809925337E-03 - -############################################################################################################################# -# Gold -############################################################################################################################# -Au SVP-MOLOPT-PBE-GTH-q19 SVP-MOLOPT-GGA-GTH-q19 - 1 - 1 0 3 7 6 3 2 1 - 20.10909376027383 -2.54415665878113E-01 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0.78542121557897 4.58427666883170E-01 -5.67995231748458E-01 7.00396951857766E-01 - 0.31287500408888 -3.30187062811542E-02 -2.45613858229078E-01 4.27300692034488E-01 - 1 0 2 4 3 3 1 - 6.66206988143760 3.92191989698758E-01 4.57599035643479E-02 -4.87213863764558E-01 -9.95195868279129E-02 -9.59737055355256E-01 -9.90851601777729E-02 3.92436912304859E-02 - 1.32217365966743 4.48607484785041E-01 -3.62470609098347E-01 -5.84824836553482E-01 6.97939848843808E-01 1.18488396217484E-01 -1.59245159008482E-01 -3.99811613387450E-01 - 0.17024021488591 5.97085495796345E-01 7.44673148222294E-01 2.06423585056840E-01 -5.80040402677176E-01 1.81629666502274E-01 4.42384469424224E-01 4.67060652181546E-01 - 0.05438920185596 5.37052770703775E-01 -5.58554376119597E-01 6.14810430163710E-01 4.08079588432922E-01 -1.78538367826366E-01 8.76994350937996E-01 7.87695977952712E-01 - -Tl TZVPP-MOLOPT-PBE-GTH-q21 TZVPP-MOLOPT-GGA-GTH-q21 - 2 - 1 0 2 8 2 1 1 - 729.66710145299351 3.16065822550335E-01 5.51297894426393E-01 -5.03877602175684E-04 -6.74419061015280E-05 - 46.40595344380066 9.05362308676222E-02 1.36248415906619E-01 9.65820158535219E-03 5.62130966656286E-03 - 19.46340335869036 -4.99423062592289E-01 -3.55955651620797E-01 -3.99159515162307E-02 -5.24232394777281E-02 - 14.31735251940783 6.01136226021544E-01 -8.18380043166881E-02 -4.42134695366256E-02 9.24777528440327E-02 - 6.82158592218597 -4.63251287101259E-01 6.96941253674294E-01 4.54179742737722E-01 -1.65080906155115E-01 - 2.40480176731834 9.96354734872118E-02 1.51562275690009E-01 -5.34758698702579E-01 3.79850050571398E-01 - 1.06866471626685 -1.22108866974393E-01 -1.43293602705882E-01 -6.29772876269591E-01 8.00274579584690E-01 - 0.36033975563834 -2.04151588432749E-01 1.21958291357237E-01 -3.27869441911463E-01 4.20346162460491E-01 - 1 0 3 5 4 4 2 2 - 1.45585707873228 9.60155962830246E-01 -2.27749467306109E-01 -3.58124473486464E-02 -1.55131060722598E-01 4.95111938736849E-01 -5.34926575241834E-01 5.16160744638115E-01 -3.09236213957982E-01 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5.36903405317544E-02 - -############################################################################################################################# -# Lead -############################################################################################################################# -Pb SVP-MOLOPT-PBE-GTH-q22 SVP-MOLOPT-GGA-GTH-q22 - 2 - 1 0 2 7 1 1 1 - 55.91729365985930 5.34383999880895E-04 -1.89289438238526E-03 2.60641536865406E-04 - 20.33078913540641 -3.77268165312646E-02 1.49674436759168E-04 -6.34155496589423E-04 - 14.58512939283574 1.01166690812614E-01 4.64875500449658E-02 1.40624237511377E-02 - 7.23427435860319 -9.45031402094256E-01 -1.59023233717567E-01 -8.30737330041839E-02 - 1.99773527232634 2.11297910881449E-01 6.67558313473979E-01 5.63453839298728E-01 - 0.87844751684540 2.24646166212068E-01 7.16277839357761E-01 6.86850323208588E-01 - 0.38970960902347 -1.20268174219994E-02 1.17723694870659E-01 4.51283655280767E-01 - 1 0 2 4 3 3 1 - 7.73465388375939 9.42579560447551E-01 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4.10020023053235E-01 4.33965861696113E-01 -3.63277468744928E-02 -4.73712015562297E-03 - -Rn TZVPP-MOLOPT-PBE-GTH-q26 TZVPP-MOLOPT-GGA-GTH-q26 - 2 - 1 0 2 9 2 2 1 - 5187.74418670775322 -3.87322736251490E-03 -3.48159875363849E-03 1.79693816070109E-05 -9.80563753034241E-05 5.43263597131763E-05 - 768.16846718967065 8.22165621434184E-03 5.55965469155553E-03 -1.87363916216954E-04 1.85431785250447E-03 -1.67742479912718E-04 - 159.32743028305273 -1.24519780260453E-02 -1.30535939150376E-02 8.39222896457131E-04 -4.94910270344033E-03 1.58920670084196E-03 - 21.86515183684854 -5.34688362327684E-01 -8.69304045122833E-02 -4.54926089194211E-02 5.25204748856195E-02 -6.45205362445180E-02 - 18.38655001750664 8.38072464763255E-01 1.73457700647970E-02 7.96411351216583E-02 -1.47857747443397E-03 1.20302296458793E-01 - 9.06614611002428 -8.64279036248251E-02 1.82370859444890E-01 -1.80598472108070E-01 2.52951220607651E-01 -2.19040126290067E-01 - 6.55671899853818 -5.32619135766804E-02 9.59445473247162E-01 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2.15075293024599E-01 7.23088269006248E-01 3.35748295564277E-01 6.89856580173267E-02 7.01094074410622E-01 - 0.28528843710459 1.30530341368047E-01 3.31776232265480E-02 -1.51873119794582E-01 9.76233724377563E-01 -1.82965155484623E-01 7.05385064066510E-01 -1.77927420960142E-01 4.22515206863410E-02 8.06929847669449E-01 8.60307787795731E-02 2.47941091504357E-01 - 0.11782508361084 -2.38197587775464E-01 3.98047778837149E-01 1.37565872405383E-01 1.07265507085428E-01 -3.35080189603461E-02 -1.04447578989164E-01 9.28662686051352E-01 1.58627415724889E-01 1.67461185304819E-01 -1.09598605400066E-01 9.48544342227669E-02 - -Rn QZVPP-MOLOPT-PBE-GTH-q26 QZVPP-MOLOPT-GGA-GTH-q26 - 2 - 1 0 2 10 1 1 1 - 12715.58506985307031 2.98202420748293E-05 2.76037233770906E-05 1.28365476325778E-05 - 1913.27271512140396 3.49765354434992E-04 9.69068296200061E-05 4.03376059761658E-05 - 429.94800198353948 8.00871327974552E-04 -2.87358549353847E-04 -3.22566864833451E-04 - 100.98794991994201 2.57751768015057E-03 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a/data/BASIS_TB_AE b/data/BASIS_TB_AE deleted file mode 100644 index fead56d92f..0000000000 --- a/data/BASIS_TB_AE +++ /dev/null @@ -1,9181 +0,0 @@ -# CP2K BASIS_TB_AE -# Generated by tools/generate_tb_basis.py on 2026-05-15 10:45:45 UTC -# -# Derived from BASIS_TB. This file follows the UZH all-electron -# protocol: use POTENTIAL ALL for elements with ALL entries in -# data/POTENTIAL_UZH, and use the smallest-core available UZH GTH -# potential for heavier elements. -# -# Use with: -# BASIS_SET_FILE_NAME BASIS_TB_AE -# POTENTIAL_FILE_NAME POTENTIAL_UZH -# POTENTIAL ALL for H-Kr; POTENTIAL GTH--qX for heavier elements, -# matching the basis -qX suffix -# -# Basis aliases end in CP2K-style -qX. For ALL entries X is Z; for -# heavier UZH GTH entries X is the explicit valence charge of the -# selected smallest-core pseudopotential. -# -# This potential pairing does not imply that every source TB basis is -# optimized for core-sensitive all-electron properties. -# GFN1/GFN2 are valence/minimal xTB basis data and are therefore -# restricted here to H/He; use BASIS_TB_UZH for heavier GFN/GTH pairs. -# -# Sources: -# - qvSZP: https://github.com/grimme-lab/qvSZP @ cd334a8954d4 -# -# - q-vSZPs: https://github.com/grimme-lab/q-vSZPs @ cf4db5fa0968 -# -# Marcel Müller, Andreas Hansen, and Stefan Grimme, -# "An Atom-in-Molecule Adaptive Polarized Valence Single-ζ Atomic Orbital Basis -# for Electronic Structure Calculations" -# J. Chem. Phys. 2023, 159, 164108, DOI: 10.1063/5.0172373 -# -# Benedikt Bädorf, Marcel Müller, Thomas Froitzheim, and Stefan Grimme, -# ChemRxiv preprint 2026, DOI: 10.26434/chemrxiv.15003662/v1 -# -# - PTB: https://github.com/grimme-lab/ptb @ faf70291b5c2 -# -# Stefan Grimme, Marcel Müller, and Andreas Hansen, -# "A Non-Self-Consistent Tight-Binding Electronic Structure Potential in a -# Polarized Double-ζ Basis Set for All spd-Block Elements up to Z = 86" -# J. Chem. Phys. 2023, 158, 124111, DOI: 10.1063/5.0137838 -# -# Abylay Katbashev, Robert Schade, Michael Lass, Marcel Müller, Stefan Grimme, -# Andreas Hansen, and Thomas D. Kühne, -# "Submatrix and GPU-Accelerated Implementation of Density Matrix Tight-Binding" -# J. Chem. Phys. 2025, 163, 132501, DOI: 10.1063/5.0271379 -# -# - tblite: https://github.com/tblite/tblite @ 5b90becb07cc -# -# Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, -# Christoph Plett, Pit Steinbach, and Sebastian Ehlert, -# "Overview on Building Blocks and Applications of Efficient and Robust -# Extended Tight Binding" -# J. Phys. Chem. A 2025, 129, 10, 2667–2682, DOI: 10.1021/acs.jpca.4c08263 -# -# - STO-NG: CP2K src/aobasis/sto_ng.F -# -# Stefan Grimme, Christoph Bannwarth, and Philip Shushkov, -# "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)" -# J. Chem. Theory Comput. 2017, 13, 5, 1989–2009, DOI: 10.1021/acs.jctc.7b00118 -# -# Christoph Bannwarth, Sebastian Ehlert, and Stefan Grimme, -# "GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding -# Quantum Chemical Method with Multipole Electrostatics and Density-Dependent -# Dispersion Contributions" -# J. Chem. Theory Comput. 2019, 15, 3, 1652–1671, DOI: 10.1021/acs.jctc.8b01176 -# -# Limitations: -# - The q-vSZP and q-vSZPs source bases carry charge/environment coefficients. -# CP2K BASIS_SET files are static, so these coefficients are not -# represented here. The first contraction coefficient column is used. -# - qavg-vSZPs is the non-adaptive q-averaged q-vSZPs variant, included -# here as static Gaussian contractions. -# - GFN1/GFN2 entries are static STO-6G expansions of tblite Slater exponents. -# They are useful as Gaussian basis definitions, not as a replacement for -# CP2K's native xTB/tblite Hamiltonian and parameter handling. -# -# UZH protocol reference: -# -# Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, -# Dorothea Golze, Anna Hehn, Maximilian Graml, Stepan Marek, Beliz Sertcan Gökmen, -# Christoph Schran, Harald Forbert, Rustam Z. Khaliullin, Anton Kozhevnikov, -# Mathieu Taillefumier, Rocco Meli, Vladimir Rybkin, Martin Brehm, Robert Schade, -# Ole Schütt, Johann V. Pototschnig, Hossein Mirhosseini, Andreas Knüpfer, -# Dominik Marx, Matthias Krack, Jürg Hutter, and Thomas D. Kühne, -# "The CP2K Program Package Made Simple" -# J. Phys. Chem. B 2026, 130, 4, 1237–1310, DOI: 10.1021/acs.jpcb.5c05851 - -# ---- q-vSZP orbital basis for the UZH all-electron protocol ---- -H qvSZP-AE-q1 q-vSZP-AE-q1 qvSZP-UZH-AE-q1 q-vSZP-UZH-AE-q1 qvSZP-q1 q-vSZP-q1 - 2 - 1 0 0 8 1 - 337.00501221849999 0.00087979514000 - 53.31053105150000 0.00691741652600 - 12.20825348140000 0.03424540847600 - 3.41882690980000 0.14338644278600 - 1.10879012580000 0.38671918497200 - 0.47871779830000 0.50504610020200 - 0.21213708770000 0.65185428319600 - 0.06905810860000 0.38559260555300 - 2 1 1 3 1 - 1.48358393610000 0.21377414440800 - 0.33725889430000 0.51824282386000 - 0.08641670110000 0.82808513493500 -# -He qvSZP-AE-q2 q-vSZP-AE-q2 qvSZP-UZH-AE-q2 q-vSZP-UZH-AE-q2 qvSZP-q2 q-vSZP-q2 - 2 - 1 0 0 8 1 - 372.14667332630000 0.00244735202100 - 57.48171807730000 0.01845033944000 - 13.20696520190000 0.09091957769900 - 3.85611127510000 0.29322895164600 - 1.20821563870000 0.60185998574000 - 0.45737864320000 0.63321824399500 - 0.23893751570000 0.02734856616300 - 0.18680217670000 0.37610540638800 - 2 1 1 2 1 - 0.79265111520000 0.02836029705800 - 0.17451123430000 0.99959776587900 -# -Li qvSZP-AE-q3 q-vSZP-AE-q3 qvSZP-UZH-AE-q3 q-vSZP-UZH-AE-q3 qvSZP-q3 q-vSZP-q3 - 3 - 1 0 0 5 1 - 3.49105976710000 0.00916016277200 - 0.57270387340000 -0.16927289793200 - 0.14196653720000 0.00779097253000 - 0.07233625620000 0.40867456721000 - 0.03048098740000 0.89676483891100 - 2 1 1 5 1 - 4.73793716060000 0.00212343030700 - 1.50091298870000 0.03580000794400 - 0.44719726920000 0.09845158644800 - 0.15213930850000 0.37652692794100 - 0.05778209030000 0.92046108453100 - 3 2 2 2 1 - 0.36594251450000 0.09415707552900 - 0.09168746300000 0.99555735401200 -# -Be qvSZP-AE-q4 q-vSZP-AE-q4 qvSZP-UZH-AE-q4 q-vSZP-UZH-AE-q4 qvSZP-q4 q-vSZP-q4 - 3 - 1 0 0 6 1 - 7.29319065750000 0.01117245905900 - 1.23611232260000 -0.25007949215200 - 0.39996008730000 0.09113341246500 - 0.17591263500000 0.61500534857600 - 0.06527070360000 0.74194239862400 - 0.01907424840000 0.01788919347500 - 2 1 1 4 1 - 2.75116439180000 0.04882420922200 - 0.65363350640000 0.20752094553900 - 0.21200073350000 0.49730823421000 - 0.05904156280000 0.84097311130800 - 3 2 2 2 1 - 0.46490954950000 0.23138456362100 - 0.08946232930000 0.97286236627700 -# -B qvSZP-AE-q5 q-vSZP-AE-q5 qvSZP-UZH-AE-q5 q-vSZP-UZH-AE-q5 qvSZP-q5 q-vSZP-q5 - 3 - 1 0 0 6 1 - 1.54405890400000 -0.54111678322900 - 1.20897218820000 0.41870786096400 - 0.30186699040000 0.52139859935000 - 0.12079689200000 0.47859573351500 - 0.11328218640000 0.11452145050100 - 0.07769040340000 0.13360694557900 - 2 1 1 5 1 - 8.82089018660000 0.02125733194100 - 2.30707299390000 0.11177237233000 - 0.67855353160000 0.44042527898800 - 0.24220727120000 0.53152294248100 - 0.08322315080000 0.71453761123300 - 3 2 2 2 1 - 0.67853597290000 0.34405284135300 - 0.17143850930000 0.93895028747900 -# -C qvSZP-AE-q6 q-vSZP-AE-q6 qvSZP-UZH-AE-q6 q-vSZP-UZH-AE-q6 qvSZP-q6 q-vSZP-q6 - 3 - 1 0 0 6 1 - 2.20862762910000 -0.62787306409900 - 1.91795894900000 0.53397590850200 - 0.49715303680000 0.38462390115200 - 0.19218246730000 0.39398205648000 - 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0.35888729120000 0.96424249467100 -# -Cl qvSZP-AE-q17 q-vSZP-AE-q17 qvSZP-UZH-AE-q17 q-vSZP-UZH-AE-q17 qvSZP-q17 q-vSZP-q17 - 3 - 1 0 0 5 1 - 16.44015248670000 0.01912863170300 - 2.12831975200000 -0.39381527836500 - 0.70399223570000 0.48168747113900 - 0.29333170220000 0.75128645699400 - 0.11122098300000 0.21929309533200 - 2 1 1 5 1 - 2.67835693870000 -0.14547020847800 - 1.67248354380000 0.17023390168400 - 0.65205478790000 0.60087846323800 - 0.26166777270000 0.69392229869400 - 0.10314259290000 0.32752977414900 - 3 2 2 2 1 - 2.07266304500000 0.26283551917000 - 0.47633944990000 0.96484065516700 -# -Ar qvSZP-AE-q18 q-vSZP-AE-q18 qvSZP-UZH-AE-q18 q-vSZP-UZH-AE-q18 qvSZP-q18 q-vSZP-q18 - 3 - 1 0 0 5 1 - 16.93110397440000 0.00915466122600 - 2.29301145510000 -0.60199413384800 - 1.77750617240000 0.44195912632600 - 0.47352545510000 0.62069292373300 - 0.17286441990000 0.23860360448900 - 2 1 1 5 1 - 3.24155470190000 -0.08164541548400 - 1.12049524620000 0.49806432044100 - 0.44044864620000 0.75567300658500 - 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0.23710721300000 0.26222992466500 -# -Cu qvSZP-AE-q29 q-vSZP-AE-q29 qvSZP-UZH-AE-q29 q-vSZP-UZH-AE-q29 qvSZP-q29 q-vSZP-q29 - 3 - 1 0 0 5 1 - 1.45758284430000 0.09603950563500 - 0.93329915600000 -0.42161826960300 - 0.32947329050000 0.02456071632800 - 0.14808673430000 0.70656171305300 - 0.05332268050000 0.55962645126500 - 2 1 1 3 1 - 0.98271710300000 -0.13704211734300 - 0.19070374050000 0.72778375162200 - 0.06989516490000 0.67197490202300 - 3 2 2 6 1 - 68.38796085440001 0.02540448266200 - 20.46231316880000 0.13774672134900 - 7.43998319380000 0.39082510280600 - 2.82899984260000 0.60240473982100 - 1.01101010640000 0.57667329302400 - 0.31217796470000 0.36358305046900 -# -Zn qvSZP-AE-q30 q-vSZP-AE-q30 qvSZP-UZH-AE-q30 q-vSZP-UZH-AE-q30 qvSZP-q30 q-vSZP-q30 - 3 - 1 0 0 5 1 - 1.82046632240000 0.15774245947000 - 1.13274582070000 -0.41186264340400 - 0.31504600490000 0.01760257304700 - 0.14861727720000 0.71883773322800 - 0.05129314220000 0.53707442888100 - 2 1 1 3 1 - 1.22375302100000 -0.05244651306700 - 0.18364011180000 0.48827098612100 - 0.04740596480000 0.87111469243700 - 3 2 2 2 1 - 0.18950480400000 0.11091506614200 - 0.06265572640000 0.99382988891600 -# -Ga qvSZP-AE-q31 q-vSZP-AE-q31 qvSZP-UZH-AE-q31 q-vSZP-UZH-AE-q31 qvSZP-q31 q-vSZP-q31 - 3 - 1 0 0 5 1 - 3.21145922940000 0.18847356154000 - 1.74379249290000 -0.50145224301200 - 0.17947099860000 0.23015293940700 - 0.20029249870000 0.58054293159000 - 0.06788946450000 0.56835103029900 - 2 1 1 4 1 - 1.08708963140000 -0.30486043941300 - 0.80201922290000 0.28785022763800 - 0.20221210010000 0.43781968992400 - 0.06909929840000 0.79530891988300 - 3 2 2 2 1 - 0.37473013390000 0.02108853820400 - 0.10460588350000 0.99977761205000 -# -Ge qvSZP-AE-q32 q-vSZP-AE-q32 qvSZP-UZH-AE-q32 q-vSZP-UZH-AE-q32 qvSZP-q32 q-vSZP-q32 - 3 - 1 0 0 6 1 - 3.22675024770000 0.23628707872200 - 1.90632188170000 -0.56181601553700 - 0.28535273180000 0.23296666731000 - 0.19436434790000 0.70205491571100 - 0.07210499840000 0.13724870288200 - 0.06034009510000 0.25007879142600 - 2 1 1 5 1 - 1.20929997560000 -0.34523794980200 - 0.80405678350000 0.32339440159100 - 0.22902178710000 0.67185107414600 - 0.07971274710000 0.45007706015000 - 0.07370947460000 0.34967641203200 - 3 2 2 2 1 - 0.38376338640000 0.28824605037100 - 0.13769251600000 0.95755637664100 -# -As qvSZP-AE-q33 q-vSZP-AE-q33 qvSZP-UZH-AE-q33 q-vSZP-UZH-AE-q33 qvSZP-q33 q-vSZP-q33 - 3 - 1 0 0 6 1 - 3.41992692060000 0.18104175281600 - 1.88408968040000 -0.54521317081900 - 0.36444200760000 0.34699625388600 - 0.22155504650000 0.68744766410800 - 0.12796428770000 0.09517998368200 - 0.07069253170000 0.26060806148500 - 2 1 1 5 1 - 1.34213397640000 -0.44366721323600 - 0.96079644550000 0.40255101106500 - 0.33348292270000 0.47987429433400 - 0.17020277670000 0.55188841191000 - 0.06597501130000 0.32596308046600 - 3 2 2 2 1 - 0.28613829570000 0.92321010788800 - 0.08028413150000 0.38429558505600 -# -Se qvSZP-AE-q34 q-vSZP-AE-q34 qvSZP-UZH-AE-q34 q-vSZP-UZH-AE-q34 qvSZP-q34 q-vSZP-q34 - 3 - 1 0 0 6 1 - 3.70053595760000 0.23070379028500 - 2.18818255460000 -0.58722903290600 - 0.35689049230000 0.67542395295100 - 0.18960101000000 0.33887197410200 - 0.12925091700000 0.14808520858600 - 0.06875528530000 0.09474631395000 - 2 1 1 5 1 - 1.46204974300000 -0.36768889971900 - 1.03007925240000 0.36964854218300 - 0.36828205950000 0.57338550609100 - 0.18510167860000 0.55889309680700 - 0.08024330620000 0.29501253538300 - 3 2 2 2 1 - 0.31539791360000 0.95558890318300 - 0.11127998940000 0.29470298287200 -# -Br qvSZP-AE-q35 q-vSZP-AE-q35 qvSZP-UZH-AE-q35 q-vSZP-UZH-AE-q35 qvSZP-q35 q-vSZP-q35 - 3 - 1 0 0 6 1 - 4.60189818170000 0.14010688443400 - 2.26959130830000 -0.53075749474900 - 0.42951414190000 0.69494803351600 - 0.24344077900000 0.38332362401300 - 0.14234781570000 0.25208790864900 - 0.07666277770000 0.07230808392800 - 2 1 1 5 1 - 1.76797755630000 -0.39877879755900 - 1.31867159210000 0.35167293915300 - 0.46875699250000 0.55209836952400 - 0.20873381130000 0.57721110440300 - 0.09013065570000 0.28163157814400 - 3 2 2 2 1 - 0.45244375370000 0.72095570451600 - 0.18097419520000 0.69298114846300 -# -Kr qvSZP-AE-q36 q-vSZP-AE-q36 qvSZP-UZH-AE-q36 q-vSZP-UZH-AE-q36 qvSZP-q36 q-vSZP-q36 - 3 - 1 0 0 6 1 - 4.15491294770000 0.29041619810100 - 2.81685503500000 -0.61209991972800 - 0.46216168220000 0.66728574221500 - 0.22023126560000 0.28668774594100 - 0.16748834600000 0.11264911356000 - 0.06846113740000 0.02902019859500 - 2 1 1 5 1 - 2.07873781570000 -0.34954703015600 - 1.48416754970000 0.29439732877800 - 0.56308221220000 0.55384647890100 - 0.25193559940000 0.63198515337500 - 0.10377806490000 0.29154061507700 - 3 2 2 2 1 - 0.48830894800000 0.60058612081600 - 0.17378947560000 0.79956007371700 -# -Rb qvSZP-AE-q9 q-vSZP-AE-q9 qvSZP-UZH-AE-q9 q-vSZP-UZH-AE-q9 qvSZP-q9 q-vSZP-q9 - 3 - 1 0 0 4 1 - 0.55706135980000 0.26035713530800 - 0.34839237680000 -0.53010596325500 - 0.03080450420000 0.59276278417700 - 0.01667366000000 0.54757110178500 - 2 1 1 3 1 - 0.16369205770000 -0.16102478576800 - 0.07495790660000 0.15587982177600 - 0.02242424360000 0.97456272221500 - 3 2 2 2 1 - 0.34446611070000 0.35637524454000 - 0.09094650590000 0.93434291621400 -# -Sr qvSZP-AE-q10 q-vSZP-AE-q10 qvSZP-UZH-AE-q10 q-vSZP-UZH-AE-q10 qvSZP-q10 q-vSZP-q10 - 3 - 1 0 0 4 1 - 0.63477289470000 0.22165738891000 - 0.38220665460000 -0.54098373321700 - 0.05409543430000 0.71393356550000 - 0.02854686190000 0.38536147496600 - 2 1 1 3 1 - 0.19525976660000 -0.25551374704500 - 0.10426984030000 0.47191413099200 - 0.03420879880000 0.84380671841400 - 3 2 2 3 1 - 0.80769585700000 0.17459541116100 - 0.27508380600000 0.46328451439200 - 0.08701091860000 0.86884054988600 -# -Y qvSZP-AE-q11 q-vSZP-AE-q11 qvSZP-UZH-AE-q11 q-vSZP-UZH-AE-q11 qvSZP-q11 q-vSZP-q11 - 3 - 1 0 0 5 1 - 0.96128069650000 0.03555431025800 - 0.32189927790000 -0.42490072030100 - 0.10166671620000 0.41508084910500 - 0.02831812420000 0.03862579416200 - 0.03590720140000 0.80275226916000 - 2 1 1 2 1 - 0.33790830420000 -0.16838636323800 - 0.07472540920000 0.98572107245200 - 3 2 2 6 1 - 8.54313738530000 -0.01102726348900 - 2.04798093870000 0.04228799850100 - 0.92803721460000 0.28711408171100 - 0.38333391400000 0.57406434496700 - 0.15750313260000 0.48200200878900 - 0.07000546140000 0.59479393077500 -# -Zr qvSZP-AE-q12 q-vSZP-AE-q12 qvSZP-UZH-AE-q12 q-vSZP-UZH-AE-q12 qvSZP-q12 q-vSZP-q12 - 3 - 1 0 0 5 1 - 0.50978798630000 0.11893094153300 - 0.34071631260000 -0.54695198679700 - 0.32247151620000 0.05671300939400 - 0.15647674090000 0.27752734611400 - 0.04848229880000 0.77875616338500 - 2 1 1 3 1 - 0.32159974080000 -0.14834285834800 - 0.13670384850000 0.21627570640100 - 0.05888689840000 0.96499700268900 - 3 2 2 6 1 - 9.94456667260000 -0.01218753919600 - 2.28206493810000 0.06870873574200 - 0.93519626650000 0.43976349430100 - 0.37798626490000 0.67628300267700 - 0.15569267000000 0.46881489933200 - 0.06333566170000 0.35297667494600 -# -Nb qvSZP-AE-q13 q-vSZP-AE-q13 qvSZP-UZH-AE-q13 q-vSZP-UZH-AE-q13 qvSZP-q13 q-vSZP-q13 - 3 - 1 0 0 5 1 - 0.76521060680000 0.09109531476700 - 0.42621515860000 -0.47477191139600 - 0.22015786000000 0.06299745401600 - 0.11076633180000 0.40528840967000 - 0.04760795280000 0.77334720633900 - 2 1 1 3 1 - 0.37595766250000 -0.17759068918300 - 0.13216966390000 0.31941120013500 - 0.06047005510000 0.93082653182200 - 3 2 2 6 1 - 10.18659339070000 -0.01572988800200 - 1.87244782400000 0.17400982339000 - 0.89791175770000 0.50603487141200 - 0.39383492960000 0.69967338717500 - 0.16252578960000 0.41462867442900 - 0.07368495750000 0.22790803961900 -# -Mo qvSZP-AE-q14 q-vSZP-AE-q14 qvSZP-UZH-AE-q14 q-vSZP-UZH-AE-q14 qvSZP-q14 q-vSZP-q14 - 3 - 1 0 0 5 1 - 0.72095076280000 0.15871837111200 - 0.46310581080000 -0.57809422954200 - 0.12945408500000 0.62270095704500 - 0.04561078390000 0.28411478872100 - 0.03617012690000 0.41489498113000 - 2 1 1 3 1 - 0.32712469270000 -0.39617007793800 - 0.21026617670000 0.49978139824800 - 0.06151972680000 0.77023880927400 - 3 2 2 6 1 - 11.44131051950000 -0.01790724800200 - 3.26683591460000 0.05758477570600 - 1.30996535060000 0.48775279964900 - 0.55602994720000 0.68555839226900 - 0.24248540110000 0.46960571994700 - 0.11005528280000 0.26065434792600 -# -Tc qvSZP-AE-q15 q-vSZP-AE-q15 qvSZP-UZH-AE-q15 q-vSZP-UZH-AE-q15 qvSZP-q15 q-vSZP-q15 - 3 - 1 0 0 5 1 - 0.97991539960000 0.05327958807500 - 0.45747736390000 -0.48812242882400 - 0.11361853340000 0.63266794967500 - 0.32784162910000 0.07981371300200 - 0.04804759800000 0.59351395657100 - 2 1 1 2 1 - 0.51009520750000 -0.13893625948900 - 0.10214507120000 0.99030132575900 - 3 2 2 6 1 - 13.29333231570000 -0.01831640116300 - 4.52034802480000 0.03830080756400 - 1.64218504070000 0.42409271769000 - 0.76706977160000 0.64684947117900 - 0.34654460030000 0.56451244885300 - 0.14094027820000 0.28505154115700 -# -Ru qvSZP-AE-q16 q-vSZP-AE-q16 qvSZP-UZH-AE-q16 q-vSZP-UZH-AE-q16 qvSZP-q16 q-vSZP-q16 - 3 - 1 0 0 5 1 - 1.04905282100000 0.11585923860300 - 0.60009981770000 -0.44380370917200 - 0.11696048820000 0.58211573855500 - 0.08308875610000 0.04354404044300 - 0.03909443650000 0.66997021428100 - 2 1 1 3 1 - 0.52817216820000 -0.14035630645100 - 0.13499468250000 0.47571229238100 - 0.04189144200000 0.86833053736300 - 3 2 2 6 1 - 14.15704444630000 -0.01866875768500 - 3.86245224000000 0.05273599539800 - 1.72058437200000 0.45273210901200 - 0.80929938080000 0.63488236647600 - 0.35417392760000 0.55922736160500 - 0.13582710500000 0.27584990214800 -# -Rh qvSZP-AE-q17 q-vSZP-AE-q17 qvSZP-UZH-AE-q17 q-vSZP-UZH-AE-q17 qvSZP-q17 q-vSZP-q17 - 3 - 1 0 0 5 1 - 1.06384391710000 0.19867424346300 - 0.70143099050000 -0.53014328894400 - 0.13565985550000 0.53244565058700 - 0.07075131450000 0.11491517152500 - 0.04631147450000 0.61868632657900 - 2 1 1 3 1 - 0.51903475030000 -0.19040531789100 - 0.14222182680000 0.55824411447300 - 0.04822432120000 0.80753286222600 - 3 2 2 6 1 - 17.29247754120000 -0.01769077582200 - 5.22100687790000 0.05034947341600 - 1.80651584740000 0.54170902167900 - 0.79134788870000 0.66987979190300 - 0.33822337750000 0.47596965909400 - 0.13169721920000 0.16857417011800 -# -Pd qvSZP-AE-q18 q-vSZP-AE-q18 qvSZP-UZH-AE-q18 q-vSZP-UZH-AE-q18 qvSZP-q18 q-vSZP-q18 - 3 - 1 0 0 5 1 - 1.03071434890000 0.16026553617600 - 0.65585016060000 -0.53458201277600 - 0.14754637870000 0.47897268023300 - 0.06792380160000 0.65867393692100 - 0.02379632540000 0.15896806579400 - 2 1 1 3 1 - 0.62190428130000 -0.19806575732000 - 0.13467043370000 0.79194053328400 - 0.05213313750000 0.57758129083200 - 3 2 2 6 1 - 18.21226873550000 -0.01603495817900 - 3.48154730370000 0.12487456369300 - 1.75476538310000 0.55163018966400 - 0.81459760290000 0.62738743853400 - 0.36258092860000 0.49546818104800 - 0.13683858980000 0.20186540280500 -# -Ag qvSZP-AE-q19 q-vSZP-AE-q19 qvSZP-UZH-AE-q19 q-vSZP-UZH-AE-q19 qvSZP-q19 q-vSZP-q19 - 3 - 1 0 0 5 1 - 1.41482684030000 0.05701984049200 - 0.65891369610000 -0.39389323872400 - 0.13052178940000 0.62295473519200 - 0.07371454290000 0.07688717599000 - 0.04169805040000 0.66903857463400 - 2 1 1 3 1 - 0.57363213080000 -0.24033613996000 - 0.16107386470000 0.67087560059200 - 0.07423280990000 0.70154434525500 - 3 2 2 6 1 - 17.55856777820000 -0.01966728013800 - 4.49028654100000 0.05098646148600 - 2.29732095920000 0.46018866841300 - 1.06773580960000 0.67531367333700 - 0.44200185940000 0.53651563731300 - 0.16825425090000 0.20332826125300 -# -Cd qvSZP-AE-q20 q-vSZP-AE-q20 qvSZP-UZH-AE-q20 q-vSZP-UZH-AE-q20 qvSZP-q20 q-vSZP-q20 - 3 - 1 0 0 5 1 - 1.61100732080000 0.12007364978800 - 0.79787542220000 -0.44116059128200 - 0.21825509210000 0.04027521194100 - 0.12810622230000 0.71529941859400 - 0.04591954020000 0.52695758879500 - 2 1 1 3 1 - 0.75536532170000 -0.10563619387100 - 0.16139807770000 0.44357135393000 - 0.04430422340000 0.88999182497200 - 3 2 2 2 1 - 0.09561112970000 0.06660063233400 - 0.04704583280000 0.99777971304900 -# -In qvSZP-AE-q21 q-vSZP-AE-q21 qvSZP-UZH-AE-q21 q-vSZP-UZH-AE-q21 qvSZP-q21 q-vSZP-q21 - 3 - 1 0 0 5 1 - 1.33129621510000 0.37007622395700 - 0.95316690450000 -0.69858983734800 - 0.31933246930000 0.16533505175100 - 0.14377391730000 0.44494351698000 - 0.06123043300000 0.38691784008300 - 2 1 1 4 1 - 1.44278430030000 0.24808283727800 - 1.20932969300000 -0.36256192547100 - 0.19218678270000 0.39525021499800 - 0.06112387380000 0.80670999968400 - 3 2 2 2 1 - 0.10366810140000 0.26898218613700 - 0.08021565660000 0.96314515185500 -# -Sn qvSZP-AE-q22 q-vSZP-AE-q22 qvSZP-UZH-AE-q22 q-vSZP-UZH-AE-q22 qvSZP-q22 q-vSZP-q22 - 3 - 1 0 0 6 1 - 2.27273274620000 0.21727954957600 - 1.20114512350000 -0.63399592493600 - 0.42135171330000 0.12154961760600 - 0.18088634450000 0.55182759671000 - 0.13353725260000 0.36162940608300 - 0.04881792940000 0.31745067510700 - 2 1 1 5 1 - 2.31081810350000 0.12615499450400 - 1.60148288420000 -0.27817392706800 - 0.21808519010000 0.73648206240200 - 0.08056280990000 0.49048283406200 - 0.05932887950000 0.35174556843200 - 3 2 2 2 1 - 0.19299553270000 0.56360947513500 - 0.08905280380000 0.82604137882900 -# -Sb qvSZP-AE-q23 q-vSZP-AE-q23 qvSZP-UZH-AE-q23 q-vSZP-UZH-AE-q23 qvSZP-q23 q-vSZP-q23 - 3 - 1 0 0 6 1 - 1.95064582550000 0.41873337022400 - 1.40101025280000 -0.73539747096500 - 0.33814462260000 0.15365944722900 - 0.22328078390000 0.25375117753500 - 0.14647522070000 0.41971961191200 - 0.05118286200000 0.14031210180600 - 2 1 1 5 1 - 2.06860516250000 0.16983966809900 - 1.38776705280000 -0.39529118738800 - 0.27841283000000 0.60340591801000 - 0.13257258180000 0.57903991463000 - 0.05593475140000 0.33987268158700 - 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7.19424035400000 -0.17951351283800 - 0.99936882150000 -0.05648228311300 - 0.70832664940000 0.45998608511600 - 0.21558724620000 0.72278669598500 - 0.05749718600000 0.47823766974700 - 4 3 3 7 1 - 64.16513691780000 0.06268436134000 - 23.80303202580000 0.29776385990700 - 9.48856877920000 0.54268146365300 - 3.77366759120000 0.60619190219800 - 1.41185158850000 0.45479932002000 - 0.47683392570000 0.18953372047700 - 0.13706811460000 0.05167309363200 -# -Yb qvSZP-AE-q24 q-vSZP-AE-q24 qvSZP-UZH-AE-q24 q-vSZP-UZH-AE-q24 qvSZP-q24 q-vSZP-q24 - 9 - 1 0 0 8 1 - 251.42951641089999 -0.00052465721000 - 158.48810937530001 0.01224227082900 - 92.78472408860000 -0.04080370846700 - 37.56847424930000 0.29165507189600 - 20.57362532670000 -0.61815051582100 - 4.46703445870000 0.71457247955200 - 1.22775668270000 0.14183860677300 - 0.12716492560000 0.01673764732800 - 1 0 0 8 1 - 58.52589272890000 0.01578026548500 - 45.03852478300000 -0.05317496101000 - 20.82985180620000 -0.03753148792600 - 16.46411632270000 0.28161215681800 - 6.00165710540000 -0.38747959131000 - 2.95487068660000 -0.26933185813000 - 0.73885057960000 0.81353788106300 - 0.27217017340000 0.17800398837800 - 1 0 0 7 1 - 10.89555629180000 -0.14566816809800 - 5.69155314740000 0.23844204643000 - 2.42359458040000 0.13670884242900 - 0.74137499840000 -0.45692421861400 - 0.40206832550000 -0.14773657258700 - 0.06867231580000 0.78945947182800 - 0.01982636410000 0.22222685167100 - 2 1 1 7 1 - 383.92813413689998 0.00615307503100 - 82.48411458200000 0.02480003201700 - 10.01066103200000 -0.57859804131500 - 8.65635989360000 0.76035340670300 - 3.16725672430000 0.28636183023800 - 0.82315308800000 0.06108173511600 - 0.74539142750000 -0.02645799311700 - 2 1 1 7 1 - 31.97149536420000 -0.00589471741200 - 13.65423251590000 0.15737061206900 - 12.55082285520000 -0.22270259363800 - 3.64372292550000 -0.07638925769100 - 2.38512449090000 0.27474238338400 - 0.81200504820000 0.81769368092400 - 0.30604106280000 0.41912008518900 - 2 1 1 4 1 - 3.22044353250000 0.06083291619200 - 0.96201254880000 -0.07911314875200 - 0.21767734440000 -0.27877056313400 - 0.05567192030000 0.95515833197000 - 3 2 2 7 1 - 113.00644488070000 0.04644534060800 - 32.35711954370000 0.20998531817700 - 8.16571947610000 -0.07875347731100 - 9.61868855460000 0.58164602886000 - 3.80466491820000 0.74299364060800 - 1.42905416690000 0.23901793518100 - 0.30797883210000 -0.00810309116700 - 3 2 2 6 1 - 36.88446428020000 -0.05367015316900 - 7.89187357230000 -0.18474419164600 - 1.33136713980000 -0.05848340423400 - 0.69376692570000 0.53069784643200 - 0.19204210780000 0.67904400454100 - 0.05245935560000 0.46564774822800 - 4 3 3 7 1 - 65.10884196390001 0.06129654868800 - 23.98913869110000 0.30775017043200 - 9.64422234480000 0.55254166778900 - 3.82712857860000 0.59996136177800 - 1.43628620690000 0.44325312755900 - 0.48179607030000 0.19393422972000 - 0.12806185630000 0.04682750153600 -# -Lu qvSZP-AE-q25 q-vSZP-AE-q25 qvSZP-UZH-AE-q25 q-vSZP-UZH-AE-q25 qvSZP-q25 q-vSZP-q25 - 9 - 1 0 0 8 1 - 195.93439907780001 -0.00049222365400 - 72.75686814520000 -0.03605265216700 - 52.78233452910000 0.02116901701900 - 37.43680736470000 0.31313286533900 - 22.18593477780000 -0.65050574674300 - 4.90887342450000 0.67569032251100 - 1.67976239530000 0.14180699371000 - 0.14556759220000 0.01937223286400 - 1 0 0 8 1 - 111.13409546379999 0.00480864611200 - 45.97929824070000 -0.05584800729400 - 25.82802104420000 -0.04431090964800 - 19.58664188480000 0.29264379133000 - 5.41829255830000 -0.50796722279500 - 2.29571611310000 -0.22406036270000 - 0.91347197870000 0.72176211966600 - 0.38511573950000 0.28298361919700 - 1 0 0 7 1 - 11.91196754030000 -0.11641666050200 - 5.74450699520000 0.22274202594200 - 1.82619103300000 0.17628739155800 - 0.93534641460000 -0.46697698050200 - 0.34839364870000 -0.18281932507000 - 0.07370072820000 0.79500604133300 - 0.01557484210000 0.14910028477700 - 2 1 1 8 1 - 377.74742860790002 0.01231423290800 - 81.67310408930000 0.04775891489600 - 16.10339731740000 -0.00406796380200 - 12.11251006260000 -0.36737249019600 - 8.18816505790000 0.72505798094100 - 3.33269692620000 0.57400323924500 - 1.02927011300000 0.08292902003900 - 0.82717869770000 -0.02285462926800 - 2 1 1 6 1 - 16.21268651330000 -0.00724962217800 - 11.20554730070000 -0.06287283812800 - 3.28184009770000 -0.09415359891800 - 2.43845518860000 0.31118645948800 - 0.85334744640000 0.82028871192500 - 0.32746724790000 0.46628206649400 - 2 1 1 4 1 - 3.22824519820000 0.06299199016100 - 1.29626693930000 -0.06966880005100 - 0.22607111550000 -0.25602928494700 - 0.04997983050000 0.96209525137800 - 3 2 2 7 1 - 135.05900042430000 0.04152762172600 - 39.29379839720000 0.20306481196800 - 12.44982205480000 0.50069967635100 - 10.74321597060000 -0.07835702379700 - 4.71238454240000 0.75831918281500 - 1.79120574970000 0.35369338823800 - 0.50687205830000 -0.00729066451600 - 3 2 2 6 1 - 37.71684228260000 -0.05900501765700 - 8.36369164190000 -0.15921904899500 - 2.04315275490000 -0.05002271651600 - 0.69254416760000 0.51468492790500 - 0.18717235020000 0.74336210771500 - 0.05196592540000 0.38881567864700 - 4 3 3 7 1 - 70.88244050839999 0.06032906830100 - 26.04706872420000 0.29948647261800 - 10.41600901700000 0.54828705051200 - 4.14979911970000 0.60303076868800 - 1.56996131860000 0.45026639729700 - 0.52727968990000 0.19800582466400 - 0.04639662970000 0.02138512000300 -# -Hf qvSZP-AE-q12 q-vSZP-AE-q12 qvSZP-UZH-AE-q12 q-vSZP-UZH-AE-q12 qvSZP-q12 q-vSZP-q12 - 3 - 1 0 0 4 1 - 0.65567535200000 0.21071715289300 - 0.46559284030000 -0.55345483104800 - 0.11194228380000 0.57105533785500 - 0.03516645880000 0.56849083772200 - 2 1 1 3 1 - 0.35604922930000 -0.19767756815300 - 0.14376556810000 0.32937593824000 - 0.05490540730000 0.92327410358900 - 3 2 2 5 1 - 6.55515995730000 -0.01483830898400 - 0.98888744880000 0.37289063263300 - 0.39876526420000 0.64633394349200 - 0.16334442200000 0.50249966321500 - 0.06243936380000 0.43643891054700 -# -Ta qvSZP-AE-q13 q-vSZP-AE-q13 qvSZP-UZH-AE-q13 q-vSZP-UZH-AE-q13 qvSZP-q13 q-vSZP-q13 - 3 - 1 0 0 5 1 - 0.66073582200000 0.20368163846700 - 0.44029495130000 -0.72991494572600 - 0.25777292080000 0.43102024890100 - 0.09641947140000 0.31097898445700 - 0.03929736320000 0.37848590254000 - 2 1 1 3 1 - 0.37414850440000 -0.22340185610300 - 0.15390673610000 0.40557317065400 - 0.06394804930000 0.88634192834100 - 3 2 2 5 1 - 6.08166686910000 -0.02218406313400 - 1.07277260600000 0.39847195773700 - 0.43994629630000 0.65392477984600 - 0.18009868020000 0.51507781527900 - 0.06982970150000 0.38445440919600 -# -W qvSZP-AE-q14 q-vSZP-AE-q14 qvSZP-UZH-AE-q14 q-vSZP-UZH-AE-q14 qvSZP-q14 q-vSZP-q14 - 3 - 1 0 0 5 1 - 1.10033566440000 0.13884481398400 - 0.58696604750000 -0.54373542690800 - 0.14348234070000 0.57896009572600 - 0.06599329440000 0.25089879181800 - 0.03808471470000 0.53565745302000 - 2 1 1 3 1 - 0.45369635530000 -0.19191770247600 - 0.14873487780000 0.38860804062200 - 0.06405121780000 0.90119442199800 - 3 2 2 5 1 - 7.41797246760000 -0.01743730706400 - 1.10420849860000 0.48556664758200 - 0.44705307790000 0.71273972838200 - 0.18058802040000 0.44147717911200 - 0.08282956170000 0.24702419110000 -# -Re qvSZP-AE-q15 q-vSZP-AE-q15 qvSZP-UZH-AE-q15 q-vSZP-UZH-AE-q15 qvSZP-q15 q-vSZP-q15 - 3 - 1 0 0 5 1 - 1.02582844750000 0.18683295116800 - 0.63703380640000 -0.56599184453800 - 0.13887562760000 0.62681878466300 - 0.05428069950000 0.18096955608200 - 0.04818640540000 0.46807575374000 - 2 1 1 3 1 - 0.40994598520000 -0.27450066235400 - 0.22605275390000 0.29141752669600 - 0.08984412260000 0.91636521731300 - 3 2 2 5 1 - 6.98277309320000 -0.02404191768800 - 1.57956595960000 0.03799392861100 - 1.12451380530000 0.52578734455000 - 0.45102186720000 0.71408360402800 - 0.16125058190000 0.46001165458200 -# -Os qvSZP-AE-q16 q-vSZP-AE-q16 qvSZP-UZH-AE-q16 q-vSZP-UZH-AE-q16 qvSZP-q16 q-vSZP-q16 - 3 - 1 0 0 5 1 - 1.00310843760000 0.20325607409700 - 0.66276656110000 -0.56897652938100 - 0.14145988060000 0.66747720809100 - 0.05727144150000 0.32812363306900 - 0.02495725010000 0.28594009067900 - 2 1 1 3 1 - 0.50800638200000 -0.30261805219900 - 0.14736022710000 0.76679612638300 - 0.05681064580000 0.56607951300800 - 3 2 2 5 1 - 6.82027610380000 -0.03027782885600 - 1.29491059390000 0.52923351609400 - 0.55316474350000 0.68393140023400 - 0.24268760050000 0.43574678886500 - 0.10304522810000 0.24770489355300 -# -Ir qvSZP-AE-q17 q-vSZP-AE-q17 qvSZP-UZH-AE-q17 q-vSZP-UZH-AE-q17 qvSZP-q17 q-vSZP-q17 - 3 - 1 0 0 5 1 - 1.00198171210000 0.19938182643800 - 0.62619772340000 -0.68891194125400 - 0.28650751430000 0.43396577484600 - 0.08883308890000 0.43010411084500 - 0.05725054570000 0.33515874534400 - 2 1 1 3 1 - 0.34693298850000 -0.59828385128200 - 0.28854725220000 0.65378293845900 - 0.07939564980000 0.46327562279500 - 3 2 2 5 1 - 8.41512618910000 -0.02225571693600 - 1.32555232940000 0.59704194107900 - 0.56612136400000 0.66529993041500 - 0.26528603750000 0.39228233703200 - 0.11596919580000 0.21572244736900 -# -Pt qvSZP-AE-q18 q-vSZP-AE-q18 qvSZP-UZH-AE-q18 q-vSZP-UZH-AE-q18 qvSZP-q18 q-vSZP-q18 - 3 - 1 0 0 5 1 - 1.31918976030000 0.13398828285700 - 0.74888584010000 -0.48391387140300 - 0.12534790120000 0.75794651940200 - 0.09047059290000 0.10488464449300 - 0.03577469810000 0.40297740655800 - 2 1 1 3 1 - 0.50729035410000 -0.25417775134500 - 0.15738793970000 0.64047796027600 - 0.05284649110000 0.72469417903200 - 3 2 2 5 1 - 8.48527962120000 -0.02605393065800 - 1.42339985090000 0.59041303768800 - 0.61253013780000 0.66559623694100 - 0.26103403570000 0.42252525985100 - 0.10142314240000 0.17084405691600 -# -Au qvSZP-AE-q19 q-vSZP-AE-q19 qvSZP-UZH-AE-q19 q-vSZP-UZH-AE-q19 qvSZP-q19 q-vSZP-q19 - 3 - 1 0 0 5 1 - 1.29213260630000 0.12214447686000 - 0.74241251970000 -0.48859399367400 - 0.14927265290000 0.73452652749300 - 0.05565194350000 0.06022203557400 - 0.04703711440000 0.45077790868500 - 2 1 1 3 1 - 0.50234367060000 -0.31297941678900 - 0.18026899590000 0.69764033544100 - 0.05596851990000 0.64447020647400 - 3 2 2 5 1 - 8.88967983550000 -0.02721422287000 - 1.49536070530000 0.63517371077100 - 0.66157430750000 0.63484548660800 - 0.30545060880000 0.39888859657600 - 0.13321945530000 0.18350160455800 -# -Hg qvSZP-AE-q20 q-vSZP-AE-q20 qvSZP-UZH-AE-q20 q-vSZP-UZH-AE-q20 qvSZP-q20 q-vSZP-q20 - 3 - 1 0 0 5 1 - 1.37783418350000 0.28504560230100 - 0.90513280290000 -0.60771640745000 - 0.32101682630000 0.04301998386700 - 0.13495193700000 0.63598384423700 - 0.05558441650000 0.37829036940200 - 2 1 1 3 1 - 0.59046414380000 -0.16231820643600 - 0.15027095640000 0.64289954300500 - 0.03490471570000 0.74855392421800 - 3 2 2 2 1 - 0.06680707480000 0.43590902773800 - 0.03680789140000 0.89999073302800 -# -Tl qvSZP-AE-q21 q-vSZP-AE-q21 qvSZP-UZH-AE-q21 q-vSZP-UZH-AE-q21 qvSZP-q21 q-vSZP-q21 - 3 - 1 0 0 5 1 - 1.39228012210000 0.36650916089000 - 0.97754078060000 -0.67802486170500 - 0.28135732080000 0.03895990854500 - 0.16567881950000 0.58698103471300 - 0.05766821090000 0.24472170379300 - 2 1 1 4 1 - 1.17360864470000 0.50107275923500 - 1.07623380320000 -0.60591134817000 - 0.17551684260000 0.39039015578200 - 0.05922677390000 0.47894994976600 - 3 2 2 2 1 - 0.71738799340000 0.00475545710600 - 0.10220050900000 0.99998869275000 -# -Pb qvSZP-AE-q22 q-vSZP-AE-q22 qvSZP-UZH-AE-q22 q-vSZP-UZH-AE-q22 qvSZP-q22 q-vSZP-q22 - 3 - 1 0 0 5 1 - 1.42976809620000 0.30857989508700 - 1.03782141880000 -0.64583788476900 - 0.52020362420000 0.06827777957300 - 0.18625146920000 0.65297586321400 - 0.06270563120000 0.23797592698100 - 2 1 1 5 1 - 1.27489708170000 0.35878529708400 - 1.01166746420000 -0.58006369709300 - 0.22091876660000 0.54513575981700 - 0.07625823120000 0.43759989866900 - 0.05892151020000 0.21478489230800 - 3 2 2 2 1 - 0.20137193950000 0.04131775356800 - 0.08429800220000 0.99914605701100 -# -Bi qvSZP-AE-q23 q-vSZP-AE-q23 qvSZP-UZH-AE-q23 q-vSZP-UZH-AE-q23 qvSZP-q23 q-vSZP-q23 - 3 - 1 0 0 6 1 - 1.56142573410000 0.08238774674500 - 1.00781416170000 -0.47960661199000 - 0.40215032810000 0.15251403607500 - 0.18766987990000 0.82066004764200 - 0.17106073820000 0.11009062993500 - 0.05522238950000 0.23308016888100 - 2 1 1 5 1 - 1.36845752530000 0.48168567818500 - 1.19026877850000 -0.65405033622100 - 0.28823325190000 0.29618890828200 - 0.14667452270000 0.33163651159900 - 0.06164429840000 0.37747373406100 - 3 2 2 2 1 - 0.12434624900000 0.13461021656700 - 0.11224977760000 0.99089862730500 -# -Po qvSZP-AE-q24 q-vSZP-AE-q24 qvSZP-UZH-AE-q24 q-vSZP-UZH-AE-q24 qvSZP-q24 q-vSZP-q24 - 3 - 1 0 0 6 1 - 1.79912704660000 0.40107282727400 - 1.35498824540000 -0.72958202082500 - 0.69429603540000 0.07345398084700 - 0.25326947000000 0.51505618097300 - 0.14654033610000 0.15275586308200 - 0.07280716730000 0.11330468456800 - 2 1 1 5 1 - 1.65911854480000 0.22967791606200 - 1.24160406240000 -0.44698642959200 - 0.25134933270000 0.70533580313000 - 0.14325537550000 0.24956389200300 - 0.07617384360000 0.43320948196600 - 3 2 2 2 1 - 0.15970433440000 0.81247650823800 - 0.04251270670000 0.58299393098100 -# -At qvSZP-AE-q25 q-vSZP-AE-q25 qvSZP-UZH-AE-q25 q-vSZP-UZH-AE-q25 qvSZP-q25 q-vSZP-q25 - 3 - 1 0 0 6 1 - 1.94779039970000 0.33421279699200 - 1.30245711930000 -0.75425852499800 - 0.55951783310000 0.06319223853600 - 0.38710545250000 0.29987446716000 - 0.23081056470000 0.42751267001700 - 0.10602202780000 0.20666602455100 - 2 1 1 5 1 - 1.92586205840000 0.10874126703700 - 1.22353578170000 -0.33206586622300 - 0.33079978930000 0.60448667004400 - 0.14594411390000 0.65566704975000 - 0.06620879390000 0.28740943433400 - 3 2 2 2 1 - 0.17868598020000 0.37366956884700 - 0.16953302340000 0.92756188651600 -# -Rn qvSZP-AE-q26 q-vSZP-AE-q26 qvSZP-UZH-AE-q26 q-vSZP-UZH-AE-q26 qvSZP-q26 q-vSZP-q26 - 3 - 1 0 0 6 1 - 2.03736572450000 0.37897428245600 - 1.49784992610000 -0.71591085044200 - 0.35026762340000 0.52762673785000 - 0.20678873590000 0.05713605401100 - 0.15467602790000 0.24366218278000 - 0.04692411260000 0.05314494309800 - 2 1 1 5 1 - 1.64982231620000 0.30926647646000 - 1.38553079290000 -0.49114996424000 - 0.38795748310000 0.47807350525100 - 0.16036787510000 0.63419940994400 - 0.05236551240000 0.17989661244400 - 3 2 2 2 1 - 0.18246946560000 0.43027309987900 - 0.04555652620000 0.90269876455000 -# - -# ---- qavg-vSZPs orbital basis for the UZH all-electron protocol ---- -H qavg-vSZPs-AE-q1 qavg-vSZPs-UZH-AE-q1 qavg-vSZPs-q1 - 2 - 1 0 0 5 1 - 30.187053361600 0.016618212413 - 4.484183719900 0.121352098765 - 1.017149897800 0.475908543794 - 0.292506396100 0.709538332236 - 0.085516569400 0.170506892730 - 2 1 1 1 1 - 0.823105341300 1.000000000000 -# -He qavg-vSZPs-AE-q2 qavg-vSZPs-UZH-AE-q2 qavg-vSZPs-q2 - 2 - 1 0 0 5 1 - 37.407790255038 0.033110619960 - 5.631097491157 0.215516340403 - 0.289260610029 0.665176782183 - 0.239054773278 -0.306328287051 - 1.179398668787 0.659944286206 - 2 1 1 1 1 - 0.253319815897 1.000000000000 -# -Li qavg-vSZPs-AE-q3 qavg-vSZPs-UZH-AE-q3 qavg-vSZPs-q3 - 3 - 1 0 0 4 1 - 0.483611559638 -0.434376571048 - 0.227878842244 0.260888085591 - 0.071909811428 0.489770677152 - 0.029835851905 0.188676802947 - 2 1 1 3 1 - 0.978983037236 0.099510763821 - 0.220024498072 0.428224379348 - 0.067994873031 0.368944543107 - 3 2 2 1 1 - 0.246162948264 1.000000000000 -# -Be qavg-vSZPs-AE-q4 qavg-vSZPs-UZH-AE-q4 qavg-vSZPs-q4 - 3 - 1 0 0 4 1 - 1.172032660604 -0.229566849286 - 0.255332962614 0.066787055789 - 0.177694935493 0.735021757782 - 0.051546187104 0.254776791525 - 2 1 1 3 1 - 1.552587194553 0.130911947065 - 0.329500548743 0.542497708017 - 0.073120836552 0.392390084367 - 3 2 2 1 1 - 0.390907294536 1.000000000000 -# -B qavg-vSZPs-AE-q5 qavg-vSZPs-UZH-AE-q5 qavg-vSZPs-q5 - 3 - 1 0 0 4 1 - 1.715099367014 -0.312763334649 - 0.766796449122 0.263529149504 - 0.246707611058 0.683981463109 - 0.080269072920 0.230557639192 - 2 1 1 4 1 - 4.135454669549 0.070403296948 - 0.970175868232 0.328257302845 - 0.308952269967 0.604613431562 - 0.089297443522 0.291350057783 - 3 2 2 2 1 - 0.687554463904 0.464899445250 - 0.169792301118 0.542947170849 -# -C qavg-vSZPs-AE-q6 qavg-vSZPs-UZH-AE-q6 qavg-vSZPs-q6 - 3 - 1 0 0 4 1 - 2.403206542776 -0.359599586878 - 1.451767650042 0.268633103222 - 0.434623171244 0.627756938702 - 0.134517401913 0.234643636804 - 2 1 1 4 1 - 8.462534133062 0.048398898829 - 2.132581579158 0.236010828524 - 0.618900759007 0.596903677911 - 0.167848897340 0.428245781218 - 3 2 2 2 1 - 0.963959802139 0.305259546795 - 0.207015493337 0.550984691375 -# -N qavg-vSZPs-AE-q7 qavg-vSZPs-UZH-AE-q7 qavg-vSZPs-q7 - 3 - 1 0 0 4 1 - 3.036701909330 -0.325450565610 - 1.611319265311 0.366411695077 - 0.448944993017 0.775536942079 - 0.124787911835 0.297600912970 - 2 1 1 4 1 - 10.426266046172 0.075892522196 - 2.498287089584 0.355103540045 - 0.698441816282 0.730708696769 - 0.181817288202 0.493218698235 - 3 2 2 2 1 - 1.066489622903 0.539808096717 - 0.250302346566 0.924648158926 -# -O qavg-vSZPs-AE-q8 qavg-vSZPs-UZH-AE-q8 qavg-vSZPs-q8 - 3 - 1 0 0 4 1 - 3.783484208387 -0.378118731238 - 2.314027135016 0.421647212346 - 0.588051720335 0.755984669484 - 0.172832013967 0.304732279189 - 2 1 1 4 1 - 14.854333576852 0.076406684753 - 3.471959831154 0.358025777883 - 0.952154875635 0.723258987263 - 0.249969112883 0.586313648669 - 3 2 2 2 1 - 1.323359208622 0.574080942091 - 0.384961893208 0.843992418085 -# -F qavg-vSZPs-AE-q9 qavg-vSZPs-UZH-AE-q9 qavg-vSZPs-q9 - 3 - 1 0 0 4 1 - 7.942404151268 -0.229371128170 - 1.713247106887 0.445998401243 - 0.624952108630 0.793622947324 - 0.213807643975 0.291008357189 - 2 1 1 4 1 - 22.566282098626 0.071505671394 - 5.054842237285 0.329776692628 - 1.379148051764 0.691480137727 - 0.348755620100 0.665950099886 - 3 2 2 2 1 - 2.289952511822 0.243132584289 - 0.602348594220 0.993227570420 -# -Ne qavg-vSZPs-AE-q10 qavg-vSZPs-UZH-AE-q10 qavg-vSZPs-q10 - 3 - 1 0 0 4 1 - 10.241583038600 -0.198658985718 - 1.970388699600 0.517953414940 - 0.730279602800 0.791027208111 - 0.277741250100 0.231301788412 - 2 1 1 4 1 - 27.554979528000 0.068696927218 - 6.592690336500 0.320411741145 - 1.831565914000 0.670283020629 - 0.485163698600 0.627658056982 - 3 2 2 2 1 - 1.966716635800 0.205256241615 - 0.428524556600 0.972862377125 -# -Na qavg-vSZPs-AE-q11 qavg-vSZPs-UZH-AE-q11 qavg-vSZPs-q11 - 3 - 1 0 0 4 1 - 1.986844676819 0.022936699220 - 0.560025957187 -0.255507100080 - 0.070961611538 0.417677645121 - 0.027035144173 0.158892288575 - 2 1 1 3 1 - 0.526106098318 -0.060114768132 - 0.100429592618 0.313767269246 - 0.026232376684 0.177682865311 - 3 2 2 1 1 - 0.268732320325 1.000000000000 -# -Mg qavg-vSZPs-AE-q12 qavg-vSZPs-UZH-AE-q12 qavg-vSZPs-q12 - 3 - 1 0 0 4 1 - 1.878847009878 0.041497469657 - 0.784406491387 -0.295667342606 - 0.128176844568 0.585455298549 - 0.046777547103 0.238667245934 - 2 1 1 3 1 - 0.810406441670 -0.098604849350 - 0.167879417497 0.704758522738 - 0.049826409758 0.275061781203 - 3 2 2 1 1 - 0.271010511279 1.000000000000 -# -Al qavg-vSZPs-AE-q13 qavg-vSZPs-UZH-AE-q13 qavg-vSZPs-q13 - 3 - 1 0 0 4 1 - 3.242743303052 0.042896027150 - 1.090147782621 -0.321717766683 - 0.183755272111 0.694937944131 - 0.064142515301 0.276189683549 - 2 1 1 4 1 - 1.002827336234 -0.107684237900 - 0.345608230139 0.358918931097 - 0.137869651188 0.585424232984 - 0.052382401107 0.180569866992 - 3 2 2 2 1 - 0.557696403989 0.284848431153 - 0.156013643855 0.500645104166 -# -Si qavg-vSZPs-AE-q14 qavg-vSZPs-UZH-AE-q14 qavg-vSZPs-q14 - 3 - 1 0 0 4 1 - 4.001570598891 0.041292900475 - 1.385458417579 -0.296392880293 - 0.256201351882 0.610540799648 - 0.080927498031 0.303382003008 - 2 1 1 4 1 - 1.200160477116 -0.115276751418 - 0.501686296022 0.360915629827 - 0.192203641833 0.654848240228 - 0.070677584116 0.220513558349 - 3 2 2 2 1 - 1.085105446120 0.283635933231 - 0.293043618271 0.772931006994 -# -P qavg-vSZPs-AE-q15 qavg-vSZPs-UZH-AE-q15 qavg-vSZPs-q15 - 3 - 1 0 0 4 1 - 6.745517098698 0.030997601382 - 1.614363894553 -0.281563964818 - 0.306870515443 0.747209012515 - 0.098429688872 0.384010610676 - 2 1 1 4 1 - 1.426191297486 -0.065791340635 - 0.523505863528 0.542372549136 - 0.201375236638 0.797050089503 - 0.070034446846 0.210492677725 - 3 2 2 2 1 - 1.609826708743 0.292385461293 - 0.364036569455 1.139261031698 -# -S qavg-vSZPs-AE-q16 qavg-vSZPs-UZH-AE-q16 qavg-vSZPs-q16 - 3 - 1 0 0 4 1 - 6.341395178767 0.049752329196 - 2.137652747689 -0.320880461243 - 0.384502631058 0.758032218166 - 0.134883137157 0.413597896618 - 2 1 1 4 1 - 2.041753679583 -0.082811091212 - 0.734457828060 0.430521359226 - 0.276670944847 0.769112821920 - 0.100422362816 0.326679791202 - 3 2 2 2 1 - 1.553241502730 0.272412764189 - 0.357543979526 0.960368866931 -# -Cl qavg-vSZPs-AE-q17 qavg-vSZPs-UZH-AE-q17 qavg-vSZPs-q17 - 3 - 1 0 0 4 1 - 14.408834007094 0.021109579228 - 2.300324183789 -0.327402347051 - 0.509769060607 0.778367710672 - 0.178688687693 0.526589161854 - 2 1 1 4 1 - 3.213327485181 -0.070438183500 - 0.849788643981 0.494790572983 - 0.324218541370 0.763658811073 - 0.119634592534 0.357774462360 - 3 2 2 2 1 - 2.098389532650 0.298998915182 - 0.481375794865 1.038310275997 -# -Ar qavg-vSZPs-AE-q18 qavg-vSZPs-UZH-AE-q18 qavg-vSZPs-q18 - 3 - 1 0 0 4 1 - 12.966456739660 0.020842739797 - 2.949865599160 -0.338797344204 - 0.598035043568 0.782324428716 - 0.221636627787 0.501933204268 - 2 1 1 4 1 - 3.339271827308 -0.068323362270 - 1.068788271521 0.491756279976 - 0.394968570790 0.782501612578 - 0.140458856061 0.300999829957 - 3 2 2 2 1 - 1.773440640573 0.318293127786 - 0.372428134411 0.931849772307 -# -K qavg-vSZPs-AE-q19 qavg-vSZPs-UZH-AE-q19 qavg-vSZPs-q19 - 3 - 1 0 0 4 1 - 0.810887825554 0.069464935275 - 0.322525259480 -0.355054095851 - 0.042933391144 0.411252074926 - 0.020353621773 0.127418882053 - 2 1 1 3 1 - 0.187095812063 -0.238129337616 - 0.104398206060 0.206407408503 - 0.024817638807 0.230838798068 - 3 2 2 1 1 - 0.379021020718 1.000000000000 -# -Ca qavg-vSZPs-AE-q20 qavg-vSZPs-UZH-AE-q20 qavg-vSZPs-q20 - 3 - 1 0 0 4 1 - 0.719502384448 0.261732548866 - 0.519175529757 -0.487496382616 - 0.051669773421 0.851563017961 - 0.036808288222 -0.325069228255 - 2 1 1 3 1 - 0.367544393504 -0.264919104918 - 0.086505065900 0.734483628304 - 0.026083011494 0.106891287210 - 3 2 2 1 1 - 0.424660237924 1.000000000000 -# -Sc qavg-vSZPs-AE-q21 qavg-vSZPs-UZH-AE-q21 qavg-vSZPs-q21 - 3 - 1 0 0 4 1 - 0.382360523961 -0.460631903293 - 0.094997979571 0.661133628479 - 0.043597710987 0.205047235660 - 0.009301430769 0.005412443261 - 2 1 1 2 1 - 0.445166943259 -0.083919456515 - 0.087801516924 0.295343921361 - 3 2 2 4 1 - 10.470857390538 0.078540129710 - 2.656405907776 0.352371403561 - 0.713400924359 0.686417315084 - 0.199727188218 0.625663599344 -# -Ti qavg-vSZPs-AE-q22 qavg-vSZPs-UZH-AE-q22 qavg-vSZPs-q22 - 3 - 1 0 0 4 1 - 0.404309053785 -0.351211238851 - 0.271174971229 0.005934502738 - 0.124926813696 0.447914095948 - 0.046807428243 0.215969093552 - 2 1 1 2 1 - 0.615178441763 -0.118524512260 - 0.101474404625 0.674007797504 - 3 2 2 4 1 - 12.575301904421 0.077469245352 - 3.208134669131 0.332476762539 - 0.931643660893 0.594210316949 - 0.255288167522 0.601443905424 -# -V qavg-vSZPs-AE-q23 qavg-vSZPs-UZH-AE-q23 qavg-vSZPs-q23 - 3 - 1 0 0 4 1 - 0.433780567377 -0.364050156496 - 0.210695791093 0.020759686997 - 0.116838332711 0.689323780340 - 0.032213117279 0.056068317106 - 2 1 1 2 1 - 0.670117854361 -0.085400002962 - 0.063621260521 0.247187664747 - 3 2 2 4 1 - 16.087427574919 0.081607443538 - 4.249919141306 0.351711408843 - 1.293567528164 0.654215584949 - 0.355758240107 0.662522442211 -# -Cr qavg-vSZPs-AE-q24 qavg-vSZPs-UZH-AE-q24 qavg-vSZPs-q24 - 3 - 1 0 0 4 1 - 0.226872003216 0.138024130228 - 0.476039863373 -0.356189607189 - 0.110634907319 0.514170531933 - 0.030767189327 0.015154580430 - 2 1 1 2 1 - 0.115021638430 0.232342931720 - 0.020791275957 -0.012726695278 - 3 2 2 4 1 - 17.936841275192 0.088844972741 - 4.849752627745 0.367351679626 - 1.532350459186 0.665134345685 - 0.429100841811 0.664387572073 -# -Mn qavg-vSZPs-AE-q25 qavg-vSZPs-UZH-AE-q25 qavg-vSZPs-q25 - 3 - 1 0 0 4 1 - 0.554116240971 -0.301066107589 - 0.307103131784 0.000767256683 - 0.184341934225 0.341275181608 - 0.057801093837 0.115469174167 - 2 1 1 2 1 - 0.992284610407 0.238130773871 - 0.063220089745 0.109564090689 - 3 2 2 4 1 - 22.314980427804 0.079722147884 - 5.935017818397 0.364268223984 - 1.819683428525 0.689292801377 - 0.501935059465 0.668737667837 -# -Fe qavg-vSZPs-AE-q26 qavg-vSZPs-UZH-AE-q26 qavg-vSZPs-q26 - 3 - 1 0 0 4 1 - 0.619741475585 -0.372650834402 - 1.399589468335 0.004837821946 - 0.064964990709 0.532038999756 - 0.121223847764 0.800679477641 - 2 1 1 2 1 - 1.483491066917 -0.061110422962 - 0.095326837075 0.766602959694 - 3 2 2 4 1 - 23.207965847380 0.085354006244 - 6.230472570755 0.375338510043 - 1.904911412720 0.673304932179 - 0.518213545410 0.627408679611 -# -Co qavg-vSZPs-AE-q27 qavg-vSZPs-UZH-AE-q27 qavg-vSZPs-q27 - 3 - 1 0 0 4 1 - 0.710150927318 -0.422375604570 - 0.313332840460 0.001822338494 - 0.117010645169 1.410102456478 - 0.024137491923 0.152415181564 - 2 1 1 2 1 - 0.127104406892 0.402889739514 - 0.110580808704 1.117345416653 - 3 2 2 4 1 - 26.801622353274 0.085559338476 - 7.131428448832 0.383896910355 - 2.184121751250 0.687620408659 - 0.598738990866 0.621868284323 -# -Ni qavg-vSZPs-AE-q28 qavg-vSZPs-UZH-AE-q28 qavg-vSZPs-q28 - 3 - 1 0 0 4 1 - 0.779403891790 -0.238630805063 - 0.071828948376 0.023009068794 - 0.091295860751 1.017050625737 - 0.021923099248 0.237871744829 - 2 1 1 2 1 - 0.114842666755 0.584541953902 - 0.050243789841 0.514615557690 - 3 2 2 4 1 - 27.130766654911 0.095481477903 - 7.287626354146 0.408905841652 - 2.189746282218 0.695793660589 - 0.569279205179 0.618907103792 -# -Cu qavg-vSZPs-AE-q29 qavg-vSZPs-UZH-AE-q29 qavg-vSZPs-q29 - 3 - 1 0 0 4 1 - 0.781520627528 -0.319903058967 - 0.255587716124 0.019029469712 - 0.135621907069 0.780631134646 - 0.040734227578 0.365978289857 - 2 1 1 2 1 - 1.116050225276 -0.033107756887 - 0.120793216165 0.551469595245 - 3 2 2 4 1 - 31.140002976620 0.088932748844 - 8.276905821418 0.392842893151 - 2.482700299739 0.676553575631 - 0.639950837466 0.595963733890 -# -Zn qavg-vSZPs-AE-q30 qavg-vSZPs-UZH-AE-q30 qavg-vSZPs-q30 - 3 - 1 0 0 4 1 - 1.816261857632 0.188761140962 - 1.276080973196 -0.369963067889 - 0.357625259645 0.040426391726 - 0.104983867906 0.758642023434 - 2 1 1 2 1 - 1.452004855447 -0.035784958824 - 0.134092095999 0.562816469101 - 3 2 2 2 1 - 0.174417599045 1.058141103923 - 0.066102670644 0.463735415810 -# -Ga qavg-vSZPs-AE-q31 qavg-vSZPs-UZH-AE-q31 qavg-vSZPs-q31 - 3 - 1 0 0 4 1 - 0.860991571100 -0.464817366499 - 0.165368864700 0.260903334321 - 0.262774947500 0.627211700899 - 0.070264478600 0.292703743828 - 2 1 1 4 1 - 1.063762237000 -0.282583827094 - 0.717573700900 0.273241251626 - 0.194059758000 0.430375052453 - 0.073242039800 0.238776145955 - 3 2 2 2 1 - 0.348543259100 0.373196870187 - 0.103332608600 0.596931735338 -# -Ge qavg-vSZPs-AE-q32 qavg-vSZPs-UZH-AE-q32 qavg-vSZPs-q32 - 3 - 1 0 0 4 1 - 0.952618854400 -0.437230576299 - 0.287221432300 0.791010609827 - 0.023273208360 0.016418764836 - 0.074919505000 0.429888653990 - 2 1 1 4 1 - 1.247988132900 -0.330549604629 - 0.783191484500 0.313854070656 - 0.221360499200 0.752824611146 - 0.074948500900 0.351795896485 - 3 2 2 2 1 - 0.385285339700 0.478150816009 - 0.130814409700 0.595899531383 -# -As qavg-vSZPs-AE-q33 qavg-vSZPs-UZH-AE-q33 qavg-vSZPs-q33 - 3 - 1 0 0 4 1 - 1.355536918544 0.124352254909 - 1.339229455626 0.141341373291 - 0.231036306717 0.052496826366 - 0.222769933553 -0.980409054831 - 2 1 1 4 1 - 1.433699989922 -0.296689979927 - 0.679285216179 0.402021484831 - 0.220706501456 0.894647159444 - 0.070959262708 0.320092785043 - 3 2 2 2 1 - 0.292951433876 1.150028494984 - 0.102487488450 0.411716917829 -# -Se qavg-vSZPs-AE-q34 qavg-vSZPs-UZH-AE-q34 qavg-vSZPs-q34 - 3 - 1 0 0 4 1 - 1.110695091159 -0.568411586938 - 0.540519594984 0.696244496438 - 0.189799569120 0.395513256020 - 0.093867057816 0.151592026190 - 2 1 1 4 1 - 1.344042164244 -0.414076068748 - 0.997046773404 0.468922875082 - 0.285121841619 0.697231989240 - 0.100988073091 0.331020799816 - 3 2 2 2 1 - 0.318759764625 0.957261872143 - 0.123712744460 0.224153358612 -# -Br qavg-vSZPs-AE-q35 qavg-vSZPs-UZH-AE-q35 qavg-vSZPs-q35 - 3 - 1 0 0 4 1 - 4.075628801803 0.179268337738 - 2.482832455991 -0.458896290100 - 0.367285805907 0.749892231690 - 0.127160947273 0.286319377228 - 2 1 1 4 1 - 1.869763319724 -0.249348996765 - 0.933208532331 0.344737662930 - 0.325249605230 0.783183494155 - 0.114382152041 0.455430639170 - 3 2 2 2 1 - 0.444376106860 0.770150267748 - 0.172148765172 0.622512423650 -# -Kr qavg-vSZPs-AE-q36 qavg-vSZPs-UZH-AE-q36 qavg-vSZPs-q36 - 3 - 1 0 0 4 1 - 1.558644141642 -0.443462377378 - 0.525430167536 0.801951488653 - 0.174761255585 0.313906958588 - 0.080015588014 0.037233469925 - 2 1 1 4 1 - 2.365779640980 -0.180657839308 - 0.757586844386 0.495920199569 - 0.297659744157 0.757835808026 - 0.115027844456 0.260760010048 - 3 2 2 2 1 - 0.538121147172 0.526070977606 - 0.189494522095 0.881069893548 -# -Rb qavg-vSZPs-AE-q9 qavg-vSZPs-UZH-AE-q9 qavg-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.548413505436 0.268462208801 - 0.343011884031 -0.556854834778 - 0.035770178930 0.459318405648 - 0.019364337401 0.121690269088 - 2 1 1 3 1 - 0.172100939212 -0.132130983525 - 0.082104585014 0.122406281337 - 0.022207181981 0.396276376545 - 3 2 2 1 1 - 0.179203700511 1.000000000000 -# -Sr qavg-vSZPs-AE-q10 qavg-vSZPs-UZH-AE-q10 qavg-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.641341413137 0.255757888447 - 0.395649206365 -0.585478048273 - 0.054627187909 0.748964777207 - 0.025763729601 -0.071321698835 - 2 1 1 3 1 - 0.199056529314 -0.367196358364 - 0.098764715209 0.424289627267 - 0.027205854093 0.202625679927 - 3 2 2 1 1 - 0.283640964447 1.000000000000 -# -Y qavg-vSZPs-AE-q11 qavg-vSZPs-UZH-AE-q11 qavg-vSZPs-q11 - 3 - 1 0 0 4 1 - 0.228057547385 -0.635433565928 - 0.139498521878 0.602064219523 - 0.045781719833 0.047890092174 - 0.037948949679 0.034170776307 - 2 1 1 2 1 - 0.338124609347 -0.156809989741 - 0.076330544973 0.281797144668 - 3 2 2 4 1 - 10.706415117534 -0.006426927844 - 1.026717772917 0.293249490863 - 0.339610758316 0.685710578706 - 0.110478019326 0.391189361982 -# -Zr qavg-vSZPs-AE-q12 qavg-vSZPs-UZH-AE-q12 qavg-vSZPs-q12 - 3 - 1 0 0 4 1 - 0.254070051258 -0.502502233753 - 0.052878330805 0.097584549638 - 0.142730345041 0.543544909722 - 0.037264337258 0.095942153162 - 2 1 1 2 1 - 0.411420979545 -0.070946097752 - 0.077427123684 0.354708059511 - 3 2 2 4 1 - 1.157638215681 -0.014163088377 - 1.143506967950 0.359721352754 - 0.394044505892 0.694183525639 - 0.127221087224 0.430353405810 -# -Nb qavg-vSZPs-AE-q13 qavg-vSZPs-UZH-AE-q13 qavg-vSZPs-q13 - 3 - 1 0 0 4 1 - 0.322999428810 -0.445399890853 - 0.034054507659 0.101327499590 - 0.125230160844 0.605379709719 - 0.043193108709 -0.088196536481 - 2 1 1 2 1 - 0.436114136167 -0.093422658144 - 0.088329193395 0.346527854055 - 3 2 2 4 1 - 11.819017933915 -0.011007634324 - 1.381102615278 0.370601761102 - 0.492583945483 0.754147035928 - 0.161859540423 0.478318625239 -# -Mo qavg-vSZPs-AE-q14 qavg-vSZPs-UZH-AE-q14 qavg-vSZPs-q14 - 3 - 1 0 0 4 1 - 0.354668195175 -0.426688341402 - 0.115770628106 0.780186103277 - 0.042858965317 -0.015937289778 - 0.032345663019 -0.021128993558 - 2 1 1 2 1 - 0.503080705442 -0.151704128204 - 0.102301049893 0.459915182598 - 3 2 2 4 1 - 14.201344077694 -0.010752018682 - 1.599112282209 0.372692908669 - 0.592739052347 0.749863692999 - 0.196496561967 0.534313886641 -# -Tc qavg-vSZPs-AE-q15 qavg-vSZPs-UZH-AE-q15 qavg-vSZPs-q15 - 3 - 1 0 0 4 1 - 0.411824979213 -0.438427569711 - 0.169654282335 0.410313036934 - 0.837211832727 0.025932210275 - 0.056838367880 0.161978973801 - 2 1 1 2 1 - 0.457534271144 -0.194849299085 - 0.143794587181 0.345897170253 - 3 2 2 4 1 - 19.123736078614 -0.008513761100 - 1.789833088406 0.386748288375 - 0.677205043260 0.760909068491 - 0.225224275438 0.530318475109 -# -Ru qavg-vSZPs-AE-q16 qavg-vSZPs-UZH-AE-q16 qavg-vSZPs-q16 - 3 - 1 0 0 4 1 - 0.475952949303 -0.339349575795 - 0.093974561964 0.855346579860 - 0.090805975878 0.025221245750 - 0.032173086614 -0.019419707967 - 2 1 1 2 1 - 0.601610812074 -0.140379103424 - 0.108278454012 0.603752996238 - 3 2 2 4 1 - 17.724072088063 -0.010924289126 - 1.931966216208 0.411346450832 - 0.729802293556 0.751385978202 - 0.240312768105 0.500921733087 -# -Rh qavg-vSZPs-AE-q17 qavg-vSZPs-UZH-AE-q17 qavg-vSZPs-q17 - 3 - 1 0 0 4 1 - 0.464819889439 -0.637889531302 - 0.164433770704 0.829940720983 - 0.100904129162 0.084200609617 - 0.047463719565 0.168580617555 - 2 1 1 2 1 - 0.602823706696 -0.212161652848 - 0.109238006563 1.010365696426 - 3 2 2 4 1 - 23.138661785208 -0.007964991971 - 2.272566213961 0.317841231895 - 0.901383961426 0.657566994788 - 0.298824161569 0.482595647794 -# -Pd qavg-vSZPs-AE-q18 qavg-vSZPs-UZH-AE-q18 qavg-vSZPs-q18 - 3 - 1 0 0 4 1 - 0.482733435659 -0.390744174258 - 0.199227919844 0.192987410293 - 0.085665714157 0.875732111523 - 0.023722167335 0.177435280288 - 2 1 1 2 1 - 0.675119979926 -0.122966566473 - 0.090681287887 1.026357938044 - 3 2 2 4 1 - 21.570970292885 -0.010487117564 - 2.245807205928 0.463786834494 - 0.838566977733 0.770412545229 - 0.257251074051 0.503700307123 -# -Ag qavg-vSZPs-AE-q19 qavg-vSZPs-UZH-AE-q19 qavg-vSZPs-q19 - 3 - 1 0 0 4 1 - 0.529928366754 -0.367041673516 - 0.138422561742 0.631627174371 - 0.052832951127 0.133666558054 - 0.041134751203 0.129495696799 - 2 1 1 2 1 - 0.787624914478 -0.093725320300 - 0.103778104970 0.657729533183 - 3 2 2 4 1 - 20.431377292361 -0.013321291294 - 2.473272722244 0.453955283091 - 0.955388084331 0.748661541589 - 0.306153222354 0.480659981900 -# -Cd qavg-vSZPs-AE-q20 qavg-vSZPs-UZH-AE-q20 qavg-vSZPs-q20 - 3 - 1 0 0 4 1 - 0.457207759759 -0.509580431045 - 0.102435643093 0.032552837535 - 0.215762471202 0.658365289831 - 0.057972409558 0.277410008785 - 2 1 1 2 1 - 0.095398066347 0.517401991861 - 0.037173354603 0.047316878897 - 3 2 2 2 1 - 0.097948838363 0.676929888658 - 0.047243138759 -0.022465709921 -# -In qavg-vSZPs-AE-q21 qavg-vSZPs-UZH-AE-q21 qavg-vSZPs-q21 - 3 - 1 0 0 4 1 - 0.520634207891 -0.451363128565 - 0.319616240584 0.203402860653 - 0.169439227235 0.524788115479 - 0.054154215416 0.089335961654 - 2 1 1 4 1 - 1.434291894766 0.249828744036 - 1.184085429231 -0.374980730469 - 0.198690934063 0.402286785201 - 0.062976917781 0.225051325047 - 3 2 2 2 1 - 0.105046978925 0.711599585177 - 0.076152395899 0.022961584586 -# -Sn qavg-vSZPs-AE-q22 qavg-vSZPs-UZH-AE-q22 qavg-vSZPs-q22 - 3 - 1 0 0 4 1 - 0.634748186800 -0.551985130629 - 0.402185199546 0.217189362725 - 0.201172161989 0.711765653954 - 0.054913352585 0.242314051813 - 2 1 1 4 1 - 1.029879803862 -0.201962052917 - 0.234365817247 0.786786267968 - 0.083964281013 0.541629643861 - 0.052655419447 0.002145450139 - 3 2 2 2 1 - 0.195862055017 0.665995086815 - 0.096024048479 0.306833803940 -# -Sb qavg-vSZPs-AE-q23 qavg-vSZPs-UZH-AE-q23 qavg-vSZPs-q23 - 3 - 1 0 0 4 1 - 0.588623084675 -0.722132926631 - 0.362795381781 0.357441005679 - 0.366614719335 0.489703082908 - 0.096054466731 0.372037982775 - 2 1 1 4 1 - 0.765700233873 -0.425644550639 - 0.439431720303 0.527304867358 - 0.153128431314 0.677463338153 - 0.052201520981 0.114327532454 - 3 2 2 2 1 - 0.189750250411 0.982926661437 - 0.183577052216 0.084061834185 -# -Te qavg-vSZPs-AE-q24 qavg-vSZPs-UZH-AE-q24 qavg-vSZPs-q24 - 3 - 1 0 0 4 1 - 0.799656035738 -0.562742057582 - 0.454763781620 0.136698207564 - 0.324240760616 0.692554713288 - 0.105790521897 0.408983143750 - 2 1 1 4 1 - 0.809020757214 -0.488702414208 - 0.503551344010 0.585015569619 - 0.175067269874 0.613929290647 - 0.066196153055 0.162069274636 - 3 2 2 2 1 - 0.187808183780 1.000246311298 - 0.028427868921 0.160010444992 -# -I qavg-vSZPs-AE-q25 qavg-vSZPs-UZH-AE-q25 qavg-vSZPs-q25 - 3 - 1 0 0 4 1 - 2.539748656860 0.300465841167 - 1.648499440334 -0.632409230262 - 0.303299221548 0.622569143001 - 0.121657635837 0.345022579663 - 2 1 1 4 1 - 0.915471660957 -0.556432048523 - 0.685667913333 0.611751728159 - 0.212021157855 0.506711379889 - 0.084649382212 0.209583459706 - 3 2 2 2 1 - 0.256213273661 0.912239436440 - 0.165690818410 0.461262306755 -# -Xe qavg-vSZPs-AE-q26 qavg-vSZPs-UZH-AE-q26 qavg-vSZPs-q26 - 3 - 1 0 0 4 1 - 0.884582750100 -0.594068843798 - 0.429399585500 0.635308969585 - 0.210187016700 0.487203424206 - 0.084426833800 0.073197819834 - 2 1 1 4 1 - 0.955338484500 -0.625628230488 - 0.792794507000 0.680061477108 - 0.234748385000 0.352641199992 - 0.098258971500 0.102463159412 - 3 2 2 2 1 - 0.248954215200 0.838764505642 - 0.069005311200 0.416343242385 -# -Cs qavg-vSZPs-AE-q9 qavg-vSZPs-UZH-AE-q9 qavg-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.348886016700 0.558909650066 - 0.291984597000 -0.721472663690 - 0.023505650500 0.393002682008 - 0.021227823900 -0.130611627934 - 2 1 1 3 1 - 0.121114670300 -0.308962826435 - 0.090376832900 0.189628784705 - 0.021432291300 0.418955088780 - 3 2 2 1 1 - 0.071371286820 1.000000000000 -# -Ba qavg-vSZPs-AE-q10 qavg-vSZPs-UZH-AE-q10 qavg-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.411348556512 0.474681138447 - 0.339130280962 -0.645558893362 - 0.035056206115 0.561577126799 - 0.025155131224 -0.263565655098 - 2 1 1 3 1 - 0.129169933859 -0.665976886341 - 0.102460964711 0.597513395744 - 0.025963780812 0.131802068706 - 3 2 2 1 1 - 0.191944631434 1.000000000000 -# -La qavg-vSZPs-AE-q11 qavg-vSZPs-UZH-AE-q11 qavg-vSZPs-q11 - 3 - 1 0 0 4 1 - 0.510447541004 0.073342965620 - 0.232568991657 -0.508450352357 - 0.093461369063 0.332510208177 - 0.036881509530 0.018895127757 - 2 1 1 2 1 - 0.185878523485 -0.318180419305 - 0.065415528843 0.199958311512 - 3 2 2 4 1 - 3.457127555562 -0.013807439673 - 0.429709520935 0.525124064555 - 0.174798868880 0.580619039822 - 0.069780167371 0.148642584976 -# -Hf qavg-vSZPs-AE-q12 qavg-vSZPs-UZH-AE-q12 qavg-vSZPs-q12 - 3 - 1 0 0 4 1 - 0.724514793619 0.111046077754 - 0.433429726025 -0.477009688688 - 0.112921100437 0.587319808481 - 0.037983414036 0.224018311038 - 2 1 1 2 1 - 0.462647522128 -0.106538736641 - 0.083340618281 0.497291888140 - 3 2 2 4 1 - 7.192840361706 -0.011652403011 - 0.895852760330 0.422171712606 - 0.308172842792 0.712345792990 - 0.097876721645 0.323133623996 -# -Ta qavg-vSZPs-AE-q13 qavg-vSZPs-UZH-AE-q13 qavg-vSZPs-q13 - 3 - 1 0 0 4 1 - 0.491688555314 -0.932480925231 - 0.544421204664 0.672710834284 - 0.145856926284 0.391817169652 - 0.039254018382 0.045875316266 - 2 1 1 2 1 - 0.416518710018 -0.257612345589 - 0.103483422093 0.923721038230 - 3 2 2 4 1 - 6.748241543501 -0.021510356403 - 0.962005182672 0.631656210633 - 0.338464077394 0.973648761187 - 0.109300172147 0.367716503380 -# -W qavg-vSZPs-AE-q14 qavg-vSZPs-UZH-AE-q14 qavg-vSZPs-q14 - 3 - 1 0 0 4 1 - 0.364746405553 -0.581110381976 - 0.199690056894 0.309415057709 - 0.135478697775 0.530423686853 - 0.039140964524 0.128894964341 - 2 1 1 2 1 - 0.530073393259 -0.152531372437 - 0.102967904348 0.489708176540 - 3 2 2 4 1 - 7.461981275553 -0.017020915278 - 1.067419265643 0.510814794868 - 0.405361467941 0.745983681405 - 0.142448059195 0.390393722036 -# -Re qavg-vSZPs-AE-q15 qavg-vSZPs-UZH-AE-q15 qavg-vSZPs-q15 - 3 - 1 0 0 4 1 - 0.426290755363 -0.455658491559 - 0.144489428907 0.696091902278 - 0.050945459317 0.156383367882 - 0.052588323052 -0.015576260261 - 2 1 1 2 1 - 0.529246054286 -0.134621194020 - 0.108334047068 0.344688711514 - 3 2 2 4 1 - 7.123824932354 -0.022605482280 - 1.175104961996 0.517818301477 - 0.465541980220 0.736929346798 - 0.165173635334 0.401882999109 -# -Os qavg-vSZPs-AE-q16 qavg-vSZPs-UZH-AE-q16 qavg-vSZPs-q16 - 3 - 1 0 0 4 1 - 0.439894413539 -0.457795240072 - 0.146349067967 0.812279970723 - 0.056562029830 0.302231368738 - 0.021358048891 0.039825823716 - 2 1 1 2 1 - 0.581303228620 -0.179421073992 - 0.113364293246 0.768540254552 - 3 2 2 4 1 - 7.124162412998 -0.026335217924 - 1.226564310695 0.570378268620 - 0.465273805235 0.738861869593 - 0.159391248677 0.343003156814 -# -Ir qavg-vSZPs-AE-q17 qavg-vSZPs-UZH-AE-q17 qavg-vSZPs-q17 - 3 - 1 0 0 4 1 - 0.452586635668 -0.561645878343 - 0.230872947104 0.554010430908 - 0.095643290078 0.384141523646 - 0.048719874387 0.077899583310 - 2 1 1 2 1 - 0.570096493393 -0.168481842724 - 0.123672801460 0.693813554395 - 3 2 2 4 1 - 8.960840082824 -0.018139240354 - 1.248790077019 0.620126260667 - 0.453015919045 0.714775970468 - 0.151069752913 0.243437406994 -# -Pt qavg-vSZPs-AE-q18 qavg-vSZPs-UZH-AE-q18 qavg-vSZPs-q18 - 3 - 1 0 0 4 1 - 0.516588549664 -0.401989785772 - 0.126319629855 0.879190938820 - 0.154350538167 0.036332112893 - 0.033427992396 0.289020598047 - 2 1 1 2 1 - 0.669829462066 -0.143629457422 - 0.096454257547 0.975656535530 - 3 2 2 4 1 - 8.789126032648 -0.022390325566 - 1.358170042681 0.614083198661 - 0.512240862024 0.697050820036 - 0.167953114938 0.328064148838 -# -Au qavg-vSZPs-AE-q19 qavg-vSZPs-UZH-AE-q19 qavg-vSZPs-q19 - 3 - 1 0 0 4 1 - 0.477643759529 -0.516525225657 - 0.204863835498 0.691189445139 - 0.096300536632 0.091455550911 - 0.052053997095 0.302746280797 - 2 1 1 2 1 - 0.689054777792 -0.148193411880 - 0.113787074292 0.739673758026 - 3 2 2 4 1 - 9.149086219652 -0.023575497192 - 1.445217477263 0.634297508013 - 0.562445713004 0.679453691997 - 0.198449186775 0.320660862666 -# -Hg qavg-vSZPs-AE-q20 qavg-vSZPs-UZH-AE-q20 qavg-vSZPs-q20 - 3 - 1 0 0 4 1 - 0.474833146324 -0.561383751237 - 1.010267655578 0.040073354058 - 0.251059805596 0.618619435317 - 0.068345270225 0.291059528921 - 2 1 1 2 1 - 0.718865803192 -0.105509104466 - 0.114766392863 0.635971388566 - 3 2 2 2 1 - 0.065791421595 0.450501548692 - 0.035222071474 0.836031605704 -# -Tl qavg-vSZPs-AE-q21 qavg-vSZPs-UZH-AE-q21 qavg-vSZPs-q21 - 3 - 1 0 0 4 1 - 0.400537835179 -0.633590099835 - 0.295115477185 0.054154198373 - 0.238046181118 0.763150050131 - 0.054988365179 0.133336591330 - 2 1 1 4 1 - 1.187450524019 0.473273238563 - 1.073445787348 -0.592898807762 - 0.176860212257 0.430257585050 - 0.058889585056 0.231067111138 - 3 2 2 2 1 - 0.663831903366 0.084988196347 - 0.090849096761 0.949636558910 -# -Pb qavg-vSZPs-AE-q22 qavg-vSZPs-UZH-AE-q22 qavg-vSZPs-q22 - 3 - 1 0 0 4 1 - 0.596124673518 -0.560475056952 - 0.375495929469 0.172067357492 - 0.223525467125 0.757340416278 - 0.064546293775 0.243992205044 - 2 1 1 4 1 - 0.532767222561 -0.436116136494 - 0.267086025369 0.722811821942 - 0.078799266423 0.492389911210 - 0.058184409798 -0.048126832526 - 3 2 2 2 1 - 0.230184776462 0.334827593505 - 0.092183490038 0.965058534851 -# -Bi qavg-vSZPs-AE-q23 qavg-vSZPs-UZH-AE-q23 qavg-vSZPs-q23 - 3 - 1 0 0 4 1 - 0.866332590571 -0.419317344160 - 0.401909906829 0.158385616082 - 0.195677595218 0.890294359712 - 0.062128757674 0.186669927942 - 2 1 1 4 1 - 0.653801970900 -0.399146307225 - 0.318820143943 0.578145392645 - 0.147985516875 0.461368294777 - 0.062247321847 0.222925495587 - 3 2 2 2 1 - 0.109478278389 0.243969240735 - 0.110990799135 0.939280920370 -# -Po qavg-vSZPs-AE-q24 qavg-vSZPs-UZH-AE-q24 qavg-vSZPs-q24 - 3 - 1 0 0 4 1 - 0.648393762285 -0.650375726163 - 0.585300316302 0.116390661351 - 0.370463199590 0.709356840860 - 0.104393011288 0.217659023924 - 2 1 1 4 1 - 0.751171736245 -0.342810840468 - 0.294423479099 0.771522537305 - 0.134863049801 0.342482043434 - 0.076589185879 0.259817311582 - 3 2 2 2 1 - 0.160404146887 1.032777952473 - 0.037826241386 0.223379870926 -# -At qavg-vSZPs-AE-q25 qavg-vSZPs-UZH-AE-q25 qavg-vSZPs-q25 - 3 - 1 0 0 4 1 - 0.697731312967 -0.480292196868 - 0.505536138465 0.081505251906 - 0.410489983452 0.492632960452 - 0.130144901699 0.238521985864 - 2 1 1 4 1 - 0.948554952553 -0.291532044876 - 0.326876027982 0.781843724497 - 0.141714404391 0.707546264300 - 0.076012173239 0.285661272273 - 3 2 2 2 1 - 0.180642786046 0.338699113913 - 0.161202104918 0.904270883819 -# -Rn qavg-vSZPs-AE-q26 qavg-vSZPs-UZH-AE-q26 qavg-vSZPs-q26 - 3 - 1 0 0 4 1 - 0.884470285879 -0.363627748852 - 0.289158215874 0.707586800188 - 0.251356999318 0.082104507948 - 0.045166012970 0.028283744547 - 2 1 1 4 1 - 0.949409144847 -0.386209178731 - 0.477802585211 0.563657828761 - 0.203857776873 1.117211842433 - 0.080527466065 0.252067811774 - 3 2 2 2 1 - 0.231967256811 0.214219640384 - 0.082192037922 0.472541952724 -# - -# ---- q-vSZPs orbital basis for the UZH all-electron protocol ---- -H qvSZPs-AE-q1 q-vSZPs-AE-q1 qvSZPs-UZH-AE-q1 q-vSZPs-UZH-AE-q1 qvSZPs-q1 q-vSZPs-q1 - 2 - 1 0 0 8 1 - 296.062976609000 0.001094938603 - 47.978093558000 0.007232673808 - 11.938852410600 0.033900496668 - 3.458916403100 0.139134792278 - 1.126993134100 0.383006536036 - 0.467753590700 0.546768440772 - 0.209889335600 0.570047999661 - 0.074195636100 0.456983915533 - 2 1 1 3 1 - 1.921229682200 0.225534169439 - 0.614558468300 0.529137040880 - 0.227306166800 0.818014871737 -# -He qvSZPs-AE-q2 q-vSZPs-AE-q2 qvSZPs-UZH-AE-q2 q-vSZPs-UZH-AE-q2 qvSZPs-q2 q-vSZPs-q2 - 2 - 1 0 0 8 1 - 325.319388983700 0.002854629407 - 53.852944329000 0.019444871584 - 13.050830973500 0.090646655244 - 3.871360218800 0.290683649126 - 1.210839170400 0.614426575252 - 0.453342411400 0.613780870198 - 0.247529831900 0.048534830589 - 0.200284313400 0.387682015711 - 2 1 1 2 1 - 0.661399361800 0.081445557271 - 0.142916697800 0.996677792068 -# -Li qvSZPs-AE-q3 q-vSZPs-AE-q3 qvSZPs-UZH-AE-q3 q-vSZPs-UZH-AE-q3 qvSZPs-q3 q-vSZPs-q3 - 3 - 1 0 0 5 1 - 3.704307690700 0.009014631583 - 0.563748612300 -0.174365082841 - 0.145535085700 0.011531255465 - 0.068660844900 0.477879489522 - 0.029501019900 0.860821571491 - 2 1 1 4 1 - 1.743786754000 0.039191798092 - 0.473088072800 0.081329955105 - 0.157043664200 0.401097346159 - 0.059977355400 0.911575756736 - 3 2 2 2 1 - 0.383006765900 -0.022316556162 - 0.095503585800 0.999750954649 -# -Be qvSZPs-AE-q4 q-vSZPs-AE-q4 qvSZPs-UZH-AE-q4 q-vSZPs-UZH-AE-q4 qvSZPs-q4 q-vSZPs-q4 - 3 - 1 0 0 6 1 - 7.407769419900 0.010709343314 - 1.235543804000 -0.245600830093 - 0.443304867000 0.067262101177 - 0.178837597400 0.637713588792 - 0.062682628200 0.726732405285 - 0.019423969500 0.014924535089 - 2 1 1 4 1 - 2.765507512100 0.053812959774 - 0.656515983000 0.227558513557 - 0.214291231600 0.527995660647 - 0.060518154000 0.816420155683 - 3 2 2 2 1 - 0.460161450400 0.275646854871 - 0.090867588400 0.961258972077 -# -B qvSZPs-AE-q5 q-vSZPs-AE-q5 qvSZPs-UZH-AE-q5 q-vSZPs-UZH-AE-q5 qvSZPs-q5 q-vSZPs-q5 - 3 - 1 0 0 6 1 - 1.543913135600 -0.558205969785 - 1.208982424900 0.431174832550 - 0.305844214700 0.553133516690 - 0.116024970300 0.415859407822 - 0.068223593600 0.098425354931 - 0.050226893500 0.117945217026 - 2 1 1 5 1 - 8.976901062800 0.021752739949 - 2.365798048300 0.123294941608 - 0.694366643200 0.483543940070 - 0.232848456100 0.608603853341 - 0.076186266700 0.616532061939 - 3 2 2 2 1 - 0.691389992300 0.362707867328 - 0.162923545500 0.931902893535 -# -C qvSZPs-AE-q6 q-vSZPs-AE-q6 qvSZPs-UZH-AE-q6 q-vSZPs-UZH-AE-q6 qvSZPs-q6 q-vSZPs-q6 - 3 - 1 0 0 6 1 - 2.196943561700 -0.644476888454 - 1.924970150000 0.554128761846 - 0.501852765400 0.366293040630 - 0.196630894300 0.353152879529 - 0.137769088300 0.035881198403 - 0.076256610200 0.131969114611 - 2 1 1 6 1 - 22.529456641400 0.009073459801 - 6.153309964400 0.069443879406 - 2.167863133900 0.221813287119 - 0.772385089700 0.560176223748 - 0.280651266700 0.554096822347 - 0.095436788400 0.570152080949 - 3 2 2 3 1 - 2.719406803000 0.092714297910 - 0.718581538000 0.434577927946 - 0.171745376400 0.895849364294 -# -N qvSZPs-AE-q7 q-vSZPs-AE-q7 qvSZPs-UZH-AE-q7 q-vSZPs-UZH-AE-q7 qvSZPs-q7 q-vSZPs-q7 - 3 - 1 0 0 6 1 - 2.698695445800 -0.630237097246 - 2.250403115300 0.595083342343 - 0.617117799100 0.387689276928 - 0.311679358000 0.268937754320 - 0.163803151600 0.141983331610 - 0.067531417400 0.076728477906 - 2 1 1 6 1 - 27.228763724000 0.016870235701 - 7.060676073900 0.116234236409 - 2.348363813500 0.344018434628 - 0.848578033300 0.656228517952 - 0.298679964900 0.612833542649 - 0.090929653600 0.248305246220 - 3 2 2 3 1 - 1.944851650900 0.220675070107 - 0.650462622800 0.655940629721 - 0.184031394500 0.721834055524 -# -O qvSZPs-AE-q8 q-vSZPs-AE-q8 qvSZPs-UZH-AE-q8 q-vSZPs-UZH-AE-q8 qvSZPs-q8 q-vSZPs-q8 - 3 - 1 0 0 6 1 - 3.496289378600 -0.598646143005 - 2.828897466900 0.592890306291 - 0.724912092600 0.472083084600 - 0.336116361200 0.210070160881 - 0.238742676200 0.127427196509 - 0.098562533900 0.082911268850 - 2 1 1 6 1 - 37.305012350500 0.017945364648 - 9.614296908300 0.118990846318 - 3.082751075000 0.358341532926 - 1.093105544700 0.624238309996 - 0.384058023500 0.622792822938 - 0.121250702500 0.282074671304 - 3 2 2 3 1 - 3.450570634300 0.144809570395 - 0.908818852500 0.785119884532 - 0.276666331400 0.602176847142 -# -F qvSZPs-AE-q9 q-vSZPs-AE-q9 qvSZPs-UZH-AE-q9 q-vSZPs-UZH-AE-q9 qvSZPs-q9 q-vSZPs-q9 - 3 - 1 0 0 6 1 - 6.822960676000 -0.480192827319 - 5.190441242900 0.299808567014 - 1.369234679100 0.526105118424 - 0.701609114800 0.363522036144 - 0.425957412500 0.496347581452 - 0.160575139500 0.155672360192 - 2 1 1 6 1 - 53.696723784900 0.017469948330 - 14.889396712400 0.101103389549 - 4.749584307800 0.307072470998 - 1.689824464700 0.582900766060 - 0.568811179300 0.675611766051 - 0.178079071400 0.314570884829 - 3 2 2 2 1 - 2.036386372600 0.304079055586 - 0.602663109800 0.952646801261 -# -Ne qvSZPs-AE-q10 q-vSZPs-AE-q10 qvSZPs-UZH-AE-q10 q-vSZPs-UZH-AE-q10 qvSZPs-q10 q-vSZPs-q10 - 3 - 1 0 0 6 1 - 8.836211599500 -0.435798474664 - 7.489627979800 0.281699220935 - 1.752358108100 0.515384476846 - 0.693161411400 0.656802487579 - 0.310835666600 0.173873194713 - 0.174849323900 0.059014268631 - 2 1 1 6 1 - 71.475244035200 0.014648498955 - 18.515749126300 0.103455634903 - 6.035115860000 0.310192758741 - 2.160710977400 0.583003927036 - 0.733997386800 0.667919726218 - 0.235563632200 0.326882954434 - 3 2 2 2 1 - 1.832390159200 0.211705215052 - 0.435390470700 0.977333567376 -# -Na qvSZPs-AE-q11 q-vSZPs-AE-q11 qvSZPs-UZH-AE-q11 q-vSZPs-UZH-AE-q11 qvSZPs-q11 q-vSZPs-q11 - 3 - 1 0 0 4 1 - 2.204956680100 0.016954649552 - 0.537805889000 -0.249854027575 - 0.071584441100 0.389377118584 - 0.027562896700 0.886380823510 - 2 1 1 4 1 - 0.424813610100 -0.103149102342 - 0.258131695400 0.086215196875 - 0.080076222800 0.346498286648 - 0.023663303000 0.928367459503 - 3 2 2 2 1 - 0.405819002800 0.098463300080 - 0.097666096900 0.995140682787 -# -Mg qvSZPs-AE-q12 q-vSZPs-AE-q12 qvSZPs-UZH-AE-q12 q-vSZPs-UZH-AE-q12 qvSZPs-q12 q-vSZPs-q12 - 3 - 1 0 0 4 1 - 2.633483688300 0.026568004925 - 0.790889087400 -0.278777638501 - 0.130398930100 0.518689926657 - 0.051771832900 0.807798198420 - 2 1 1 3 1 - 0.851599586700 -0.043305182803 - 0.172428010200 0.257231299858 - 0.057667921800 0.965379054836 - 3 2 2 2 1 - 0.418609607700 0.036446661058 - 0.100916037800 0.999335599735 -# -Al qvSZPs-AE-q13 q-vSZPs-AE-q13 qvSZPs-UZH-AE-q13 q-vSZPs-UZH-AE-q13 qvSZPs-q13 q-vSZPs-q13 - 3 - 1 0 0 5 1 - 3.292219273900 0.039235653940 - 1.040880081800 -0.353666366357 - 0.371230840400 0.093698715904 - 0.167601225600 0.685148372891 - 0.064901427400 0.628627809224 - 2 1 1 4 1 - 0.883585948300 -0.136556632717 - 0.407380507700 0.281526172259 - 0.142416835800 0.590417796561 - 0.054112069700 0.743977234798 - 3 2 2 2 1 - 0.505899567700 0.269905311717 - 0.133075768800 0.962886869111 -# -Si qvSZPs-AE-q14 q-vSZPs-AE-q14 qvSZPs-UZH-AE-q14 q-vSZPs-UZH-AE-q14 qvSZPs-q14 q-vSZPs-q14 - 3 - 1 0 0 6 1 - 4.248465912400 0.039689998645 - 1.325450262800 -0.386661148485 - 0.307178029600 0.546055068668 - 0.129284844700 0.694683049050 - 0.096571945300 0.162728091060 - 0.052415127900 0.204148847618 - 2 1 1 4 1 - 1.206574811800 -0.102311864671 - 0.499656329800 0.312923121317 - 0.188911649300 0.672985235022 - 0.070108538100 0.662346039419 - 3 2 2 2 1 - 1.058905768900 0.153316945134 - 0.287160827000 0.988177066287 -# -P qvSZPs-AE-q15 q-vSZPs-AE-q15 qvSZPs-UZH-AE-q15 q-vSZPs-UZH-AE-q15 qvSZPs-q15 q-vSZPs-q15 - 3 - 1 0 0 5 1 - 7.961124478200 0.029007169523 - 1.458971223300 -0.384247469455 - 0.434587147900 0.501054464707 - 0.186532266900 0.739421734146 - 0.066346664300 0.231759333800 - 2 1 1 5 1 - 1.171333739600 -0.180995702039 - 0.771128609500 0.360176044932 - 0.337609316500 0.626407529703 - 0.160209704400 0.574600802595 - 0.067195768600 0.339059429732 - 3 2 2 2 1 - 1.658061830500 0.221443316176 - 0.364905987400 0.975173244978 -# -S qvSZPs-AE-q16 q-vSZPs-AE-q16 qvSZPs-UZH-AE-q16 q-vSZPs-UZH-AE-q16 qvSZPs-q16 q-vSZPs-q16 - 3 - 1 0 0 5 1 - 7.465198298800 0.041341580158 - 1.932955335000 -0.403643182774 - 0.520510097700 0.521614759214 - 0.230275427600 0.727481296029 - 0.086021046300 0.184532007110 - 2 1 1 5 1 - 1.637550269700 -0.251110559771 - 1.136252169900 0.384479159707 - 0.422396138900 0.644415568954 - 0.186096838000 0.564547331449 - 0.079461376300 0.234806617383 - 3 2 2 2 1 - 1.618198226800 0.266171379643 - 0.373570045200 0.963925721547 -# -Cl qvSZPs-AE-q17 q-vSZPs-AE-q17 qvSZPs-UZH-AE-q17 q-vSZPs-UZH-AE-q17 qvSZPs-q17 q-vSZPs-q17 - 3 - 1 0 0 5 1 - 16.437969080300 0.019144675860 - 2.131056149700 -0.394186839441 - 0.701850451600 0.483675027785 - 0.295051084600 0.748615701264 - 0.111318131200 0.223345508834 - 2 1 1 5 1 - 2.685226209400 -0.142734616895 - 1.633465824300 0.173387426471 - 0.647154015400 0.604507675207 - 0.263279872600 0.685213191656 - 0.104096201100 0.338551299034 - 3 2 2 2 1 - 2.096502197800 0.257977410388 - 0.485126735500 0.966150948729 -# -Ar qvSZPs-AE-q18 q-vSZPs-AE-q18 qvSZPs-UZH-AE-q18 q-vSZPs-UZH-AE-q18 qvSZPs-q18 q-vSZPs-q18 - 3 - 1 0 0 5 1 - 17.207782073300 0.008965761323 - 2.281101885900 -0.599160935327 - 1.747947880500 0.445562987253 - 0.465467414700 0.626490824491 - 0.168272878100 0.223402461762 - 2 1 1 5 1 - 3.232366472400 -0.082289098983 - 1.126163176400 0.493201990881 - 0.439879009700 0.764963417525 - 0.233485431100 0.248953682360 - 0.126667051500 0.320676369986 - 3 2 2 2 1 - 1.735046394100 0.314088492116 - 0.363412067900 0.949393711334 -# -K qvSZPs-AE-q19 q-vSZPs-AE-q19 qvSZPs-UZH-AE-q19 q-vSZPs-UZH-AE-q19 qvSZPs-q19 q-vSZPs-q19 - 3 - 1 0 0 4 1 - 0.910515236600 0.059466080540 - 0.303732208900 -0.377860031173 - 0.044310882600 0.523186275154 - 0.018324331800 0.761552167351 - 2 1 1 3 1 - 0.206976730900 -0.065163355065 - 0.074199063600 0.236409099762 - 0.024500032100 0.969466077130 - 3 2 2 2 1 - 0.594800023100 0.274111074449 - 0.122583957000 0.961698039337 -# -Ca qvSZPs-AE-q20 q-vSZPs-AE-q20 qvSZPs-UZH-AE-q20 q-vSZPs-UZH-AE-q20 qvSZPs-q20 q-vSZPs-q20 - 3 - 1 0 0 4 1 - 0.895118547700 0.097939362207 - 0.461222060400 -0.321026534823 - 0.051465849800 0.941791557767 - 0.039263435400 -0.019455256101 - 2 1 1 3 1 - 0.347048065000 -0.035562720504 - 0.083209458500 0.500315453154 - 0.026426148400 0.865112559293 - 3 2 2 2 1 - 1.090479381600 0.323650729407 - 0.211397929300 0.946176624819 -# -Sc qvSZPs-AE-q21 q-vSZPs-AE-q21 qvSZPs-UZH-AE-q21 q-vSZPs-UZH-AE-q21 qvSZPs-q21 q-vSZPs-q21 - 3 - 1 0 0 5 1 - 0.830670745100 0.080222190605 - 0.465463418600 -0.379045915525 - 0.157184270100 0.007600285601 - 0.109532467500 0.358493674424 - 0.040375205800 0.849301545457 - 2 1 1 3 1 - 0.452055379300 -0.128315317007 - 0.157649980500 0.009168916001 - 0.115901561000 0.991691035757 - 3 2 2 6 1 - 35.399393937900 0.011193188302 - 9.223713012200 0.087287592413 - 2.980209700200 0.289725692743 - 1.060321312600 0.520489729478 - 0.362047970100 0.552128118883 - 0.125040920200 0.576679801586 -# -Ti qvSZPs-AE-q22 q-vSZPs-AE-q22 qvSZPs-UZH-AE-q22 q-vSZPs-UZH-AE-q22 qvSZPs-q22 q-vSZPs-q22 - 3 - 1 0 0 5 1 - 1.078730563100 0.049309902525 - 0.522731865800 -0.352096593722 - 0.265915693000 0.012329559162 - 0.104945931100 0.430990097562 - 0.042287260400 0.829271993966 - 2 1 1 3 1 - 0.579605635500 -0.089531758948 - 0.116517293400 0.299415073659 - 0.080487087300 0.949912984334 - 3 2 2 6 1 - 40.551039454900 0.012850308402 - 10.930193675100 0.093227882630 - 3.609427607800 0.310132044001 - 1.309864093900 0.551487984803 - 0.449349462100 0.590705786201 - 0.145876765400 0.491822349557 -# -V qvSZPs-AE-q23 q-vSZPs-AE-q23 qvSZPs-UZH-AE-q23 q-vSZPs-UZH-AE-q23 qvSZPs-q23 q-vSZPs-q23 - 3 - 1 0 0 5 1 - 0.972292342600 0.065334281310 - 0.554047715500 -0.394813715517 - 0.261441862100 0.021994544666 - 0.116104152100 0.575699237145 - 0.038601578700 0.712699228343 - 2 1 1 3 1 - 0.750226039700 -0.122257354844 - 0.133270413600 0.422597951623 - 0.112105288300 0.898033468458 - 3 2 2 6 1 - 39.045155026000 0.019911522166 - 11.036733318900 0.118758081967 - 3.746602131500 0.371183399575 - 1.365203199900 0.607251399126 - 0.465929844900 0.592499968348 - 0.152137375000 0.357648513068 -# -Cr qvSZPs-AE-q24 q-vSZPs-AE-q24 qvSZPs-UZH-AE-q24 q-vSZPs-UZH-AE-q24 qvSZPs-q24 q-vSZPs-q24 - 3 - 1 0 0 5 1 - 0.861398118600 0.114279307661 - 0.608373740500 -0.416928994918 - 0.243034250800 0.015387150763 - 0.102546068900 0.708801192141 - 0.027779309400 0.557202439557 - 2 1 1 3 1 - 0.809790472200 -0.080502135439 - 0.117444764700 0.573197748516 - 0.029478576500 0.815453093247 - 3 2 2 6 1 - 43.562471597900 0.021636168074 - 12.003860098700 0.132652933634 - 4.051866294300 0.397889519519 - 1.465901759100 0.621330844329 - 0.496579880400 0.612336624454 - 0.152137375000 0.250221593640 -# -Mn qvSZPs-AE-q25 q-vSZPs-AE-q25 qvSZPs-UZH-AE-q25 q-vSZPs-UZH-AE-q25 qvSZPs-q25 q-vSZPs-q25 - 3 - 1 0 0 5 1 - 1.167469696300 0.099026163604 - 0.752282033000 -0.377410431525 - 0.192311701800 0.010609336848 - 0.148022148400 0.349971773347 - 0.058820530200 0.851564668672 - 2 1 1 3 1 - 0.829302640700 -0.080802228311 - 0.152655079400 0.615567439510 - 0.132092327100 0.783930945502 - 3 2 2 6 1 - 43.277468638700 0.027806830513 - 12.209151724000 0.156348308893 - 4.212754509600 0.440833428387 - 1.523439016900 0.650924792256 - 0.506888738400 0.544719722965 - 0.152137375000 0.245000434978 -# -Fe qvSZPs-AE-q26 q-vSZPs-AE-q26 qvSZPs-UZH-AE-q26 q-vSZPs-UZH-AE-q26 qvSZPs-q26 q-vSZPs-q26 - 3 - 1 0 0 5 1 - 1.434500814900 0.082743166190 - 0.838422287600 -0.352444366366 - 0.253649063100 0.009342097098 - 0.110062962900 0.800560174103 - 0.026261769300 0.477443891916 - 2 1 1 3 1 - 0.912721796200 -0.124519126372 - 0.153493929200 0.624722004150 - 0.042965256400 0.770854982924 - 3 2 2 6 1 - 47.516387131900 0.028133610244 - 13.482942435700 0.154988263078 - 4.678991829500 0.432953009773 - 1.685747694000 0.632311192841 - 0.551838294300 0.578512730909 - 0.152137375000 0.230747492282 -# -Co qvSZPs-AE-q27 q-vSZPs-AE-q27 qvSZPs-UZH-AE-q27 q-vSZPs-UZH-AE-q27 qvSZPs-q27 q-vSZPs-q27 - 3 - 1 0 0 5 1 - 1.365536209600 0.077685262960 - 0.833368788200 -0.351941674394 - 0.310110331700 0.010204160763 - 0.130410019700 0.691171025614 - 0.036994701300 0.626323036618 - 2 1 1 3 1 - 0.976987433800 -0.120839450996 - 0.176856024300 0.450479352761 - 0.089466161300 0.884571184144 - 3 2 2 6 1 - 49.295500467400 0.031958370351 - 14.217282975800 0.167580764013 - 4.957141748900 0.457967052088 - 1.775576742100 0.643399510141 - 0.576306213500 0.560576634628 - 0.152137375000 0.181528059424 -# -Ni qvSZPs-AE-q28 q-vSZPs-AE-q28 qvSZPs-UZH-AE-q28 q-vSZPs-UZH-AE-q28 qvSZPs-q28 q-vSZPs-q28 - 3 - 1 0 0 5 1 - 1.447030071300 0.103697774140 - 0.941203243600 -0.361010811565 - 0.288739560300 0.011803423356 - 0.114767416100 0.845092355335 - 0.028288349000 0.380259852893 - 2 1 1 3 1 - 1.128618708800 -0.134130940278 - 0.170978870100 0.735856775469 - 0.052741661700 0.663719592039 - 3 2 2 6 1 - 56.662646048100 0.029666171446 - 15.896342232000 0.171397416815 - 5.451693714400 0.460474488350 - 1.923706168100 0.639389007908 - 0.610785843200 0.548639115224 - 0.152137375000 0.218821633237 -# -Cu qvSZPs-AE-q29 q-vSZPs-AE-q29 qvSZPs-UZH-AE-q29 q-vSZPs-UZH-AE-q29 qvSZPs-q29 q-vSZPs-q29 - 3 - 1 0 0 5 1 - 1.511342334400 0.074505929154 - 0.955884655000 -0.323665434084 - 0.244510270800 0.008732433765 - 0.157973662300 0.487428253876 - 0.055511270400 0.807481885384 - 2 1 1 3 1 - 1.112219420200 -0.102889052378 - 0.189020022700 0.553100438285 - 0.097053428000 0.826736807013 - 3 2 2 6 1 - 56.391284917100 0.035560784980 - 16.081969785700 0.191309879391 - 5.568478500900 0.488505213244 - 1.952427309600 0.644537431439 - 0.610138165100 0.518674409792 - 0.152137375000 0.197603070203 -# -Zn qvSZPs-AE-q30 q-vSZPs-AE-q30 qvSZPs-UZH-AE-q30 q-vSZPs-UZH-AE-q30 qvSZPs-q30 q-vSZPs-q30 - 3 - 1 0 0 5 1 - 1.808322451400 0.162538244432 - 1.134153919500 -0.419041133246 - 0.369113731500 0.016181871495 - 0.149596801600 0.714736121101 - 0.051912223100 0.535608319552 - 2 1 1 3 1 - 1.217874206300 -0.055073166739 - 0.183273896800 0.520612538534 - 0.047983813100 0.852014982865 - 3 2 2 2 1 - 0.195944228500 0.120195633534 - 0.070406678900 0.992750225223 -# -Ga qvSZPs-AE-q31 q-vSZPs-AE-q31 qvSZPs-UZH-AE-q31 q-vSZPs-UZH-AE-q31 qvSZPs-q31 q-vSZPs-q31 - 3 - 1 0 0 5 1 - 3.278146374100 0.174623604109 - 1.735367734800 -0.483972139925 - 0.221778504500 0.221469446812 - 0.179502213300 0.594717114962 - 0.067122211500 0.576663161616 - 2 1 1 4 1 - 1.059901556100 -0.308297057755 - 0.777684364400 0.302195154967 - 0.190933992300 0.444348108090 - 0.065492243500 0.784975013189 - 3 2 2 2 1 - 0.344511379000 0.014141733322 - 0.105964339600 0.999900000689 -# -Ge qvSZPs-AE-q32 q-vSZPs-AE-q32 qvSZPs-UZH-AE-q32 q-vSZPs-UZH-AE-q32 qvSZPs-q32 q-vSZPs-q32 - 3 - 1 0 0 6 1 - 3.178402010400 0.247115335684 - 1.917240683600 -0.569635352617 - 0.287906364800 0.237379050260 - 0.191645661100 0.695166487638 - 0.071638286600 0.136395722724 - 0.059486649200 0.237150845883 - 2 1 1 5 1 - 1.211088691000 -0.346776913491 - 0.814318366100 0.314243557462 - 0.241195856400 0.637203313716 - 0.084267599200 0.504697282448 - 0.079326208700 0.346769878943 - 3 2 2 2 1 - 0.374243013900 0.304101087653 - 0.119928823400 0.952639768479 -# -As qvSZPs-AE-q33 q-vSZPs-AE-q33 qvSZPs-UZH-AE-q33 q-vSZPs-UZH-AE-q33 qvSZPs-q33 q-vSZPs-q33 - 3 - 1 0 0 6 1 - 3.395983452100 0.181533523063 - 1.877471817800 -0.546655236283 - 0.377307323200 0.335271820123 - 0.221645494000 0.689545837261 - 0.137410048700 0.096568593622 - 0.072853413000 0.266472295599 - 2 1 1 5 1 - 1.341205618300 -0.432493516841 - 0.936816242100 0.400923955405 - 0.327804417600 0.484442220625 - 0.168557387200 0.558700906586 - 0.064428014900 0.324620350147 - 3 2 2 2 1 - 0.287165023000 0.898581521705 - 0.083807069100 0.438806618967 -# -Se qvSZPs-AE-q34 q-vSZPs-AE-q34 qvSZPs-UZH-AE-q34 q-vSZPs-UZH-AE-q34 qvSZPs-q34 q-vSZPs-q34 - 3 - 1 0 0 6 1 - 3.693336011700 0.231568453638 - 2.191486828100 -0.587355114425 - 0.357515814400 0.678083292439 - 0.191281678200 0.331624435449 - 0.128789545500 0.148602009841 - 0.067708308900 0.097651143562 - 2 1 1 5 1 - 1.458388177400 -0.364101179695 - 1.012445766100 0.372275565750 - 0.367820413100 0.570676018435 - 0.185987069600 0.559549752629 - 0.077192899000 0.300123625205 - 3 2 2 2 1 - 0.323503617700 0.950275435692 - 0.111942000800 0.311410655439 -# -Br qvSZPs-AE-q35 q-vSZPs-AE-q35 qvSZPs-UZH-AE-q35 q-vSZPs-UZH-AE-q35 qvSZPs-q35 q-vSZPs-q35 - 3 - 1 0 0 6 1 - 4.529136907300 0.147260171935 - 2.296486129600 -0.532906816147 - 0.425854282800 0.693125804900 - 0.245054383700 0.385477076974 - 0.135905729000 0.245443355566 - 0.076436858000 0.071178423580 - 2 1 1 5 1 - 1.772166546300 -0.389452271702 - 1.308621663000 0.344640546332 - 0.464272443700 0.560872557608 - 0.204682084700 0.573777268944 - 0.087629703900 0.292833470860 - 3 2 2 2 1 - 0.459746523200 0.727313095902 - 0.183830425400 0.686305806859 -# -Kr qvSZPs-AE-q36 q-vSZPs-AE-q36 qvSZPs-UZH-AE-q36 q-vSZPs-UZH-AE-q36 qvSZPs-q36 q-vSZPs-q36 - 3 - 1 0 0 6 1 - 4.155103474700 0.292001113273 - 2.821425338600 -0.612666670137 - 0.461726201000 0.665773686501 - 0.223253752100 0.287554189382 - 0.162105840600 0.112216168014 - 0.069853464100 0.028989986536 - 2 1 1 5 1 - 2.089143241000 -0.340039468092 - 1.455599015800 0.290025067741 - 0.555944783600 0.564265431443 - 0.251466682700 0.630725671301 - 0.104166719700 0.289910797765 - 3 2 2 2 1 - 0.489723085800 0.598635837533 - 0.173706999200 0.801021306846 -# -Rb qvSZPs-AE-q9 q-vSZPs-AE-q9 qvSZPs-UZH-AE-q9 q-vSZPs-UZH-AE-q9 qvSZPs-q9 q-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.574954674200 0.212772292779 - 0.342012704800 -0.470894557051 - 0.025949407400 0.806657019426 - 0.018525224200 0.286863592281 - 2 1 1 3 1 - 0.156817807800 -0.163752603902 - 0.084953665100 0.152205412994 - 0.022113439500 0.974688974479 - 3 2 2 2 1 - 0.332607384900 0.383585628525 - 0.089324717100 0.923505314326 -# -Sr qvSZPs-AE-q10 q-vSZPs-AE-q10 qvSZPs-UZH-AE-q10 q-vSZPs-UZH-AE-q10 qvSZPs-q10 q-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.625515619072 0.201779482124 - 0.403505236653 -0.456233694223 - 0.043559654890 0.843171605561 - 0.032128070355 0.161347224675 - 2 1 1 4 1 - 0.283992916364 -0.015581244672 - 0.183151759639 -0.200652422582 - 0.097405001421 0.588766910175 - 0.032089520206 0.789051809663 - 3 2 2 2 1 - 0.462705407432 0.147868624089 - 0.112534396884 0.975302780104 -# -Y qvSZPs-AE-q11 q-vSZPs-AE-q11 qvSZPs-UZH-AE-q11 q-vSZPs-UZH-AE-q11 qvSZPs-q11 q-vSZPs-q11 - 3 - 1 0 0 5 1 - 0.676476595800 0.139085319102 - 0.380066584500 -0.482726570949 - 0.103504471100 0.380837106151 - 0.051674976000 0.033954332544 - 0.032211994700 0.775525972222 - 2 1 1 3 1 - 0.289011046000 -0.300875457113 - 0.100873519900 0.711281179975 - 0.090443361700 0.635258248526 - 3 2 2 6 1 - 8.238454624400 -0.011914497022 - 2.283278923000 0.037537824687 - 0.901040387000 0.314657099617 - 0.365059963000 0.540104569452 - 0.157970995100 0.450722864054 - 0.071302666900 0.636062748489 -# -Zr qvSZPs-AE-q12 q-vSZPs-AE-q12 qvSZPs-UZH-AE-q12 q-vSZPs-UZH-AE-q12 qvSZPs-q12 q-vSZPs-q12 - 3 - 1 0 0 5 1 - 0.539276139500 0.108243196582 - 0.344459848600 -0.504712905685 - 0.282723475900 0.044527483894 - 0.137149409600 0.262333047533 - 0.047828907700 0.814092727261 - 2 1 1 3 1 - 0.348979199200 -0.151103720840 - 0.114248446500 0.327345288617 - 0.053778087700 0.932744727977 - 3 2 2 6 1 - 10.081046000900 -0.011758169233 - 2.248770755200 0.070641937098 - 0.918852743300 0.450268073285 - 0.364082383400 0.688388274572 - 0.147781222800 0.445940005828 - 0.064391964600 0.345527450419 -# -Nb qvSZPs-AE-q13 q-vSZPs-AE-q13 qvSZPs-UZH-AE-q13 q-vSZPs-UZH-AE-q13 qvSZPs-q13 q-vSZPs-q13 - 3 - 1 0 0 5 1 - 0.778556292000 0.088570774705 - 0.437417780700 -0.446847451727 - 0.177370133500 0.058300642704 - 0.105286600400 0.355650521621 - 0.049039575800 0.814000193049 - 2 1 1 3 1 - 0.394855101800 -0.205725434717 - 0.104330305500 0.812299723667 - 0.089518888400 0.545752878545 - 3 2 2 6 1 - 10.190822538300 -0.015329537902 - 1.868190850400 0.175081059120 - 0.885431495700 0.517408644259 - 0.381285783700 0.712959283381 - 0.152888148000 0.390376984744 - 0.075531396600 0.201729504223 -# -Mo qvSZPs-AE-q14 q-vSZPs-AE-q14 qvSZPs-UZH-AE-q14 q-vSZPs-UZH-AE-q14 qvSZPs-q14 q-vSZPs-q14 - 3 - 1 0 0 5 1 - 0.712946504000 0.155665288057 - 0.461913852800 -0.569137836091 - 0.122341948200 0.666523537303 - 0.053498719200 0.222024261090 - 0.032994561700 0.397871893116 - 2 1 1 3 1 - 0.437483165900 -0.409747600198 - 0.191953205900 0.232179114970 - 0.113817173100 0.882156314212 - 3 2 2 6 1 - 11.079469031900 -0.019514096719 - 3.599057614000 0.048910037750 - 1.354286056400 0.471604372145 - 0.577025307000 0.681412513349 - 0.249389809600 0.493024798023 - 0.109695273900 0.259653345053 -# -Tc qvSZPs-AE-q15 q-vSZPs-AE-q15 qvSZPs-UZH-AE-q15 q-vSZPs-UZH-AE-q15 qvSZPs-q15 q-vSZPs-q15 - 3 - 1 0 0 5 1 - 0.963275794700 0.058779375787 - 0.474729257600 -0.441856496298 - 0.155446339200 0.389115390571 - 0.113024574700 0.039444052999 - 0.054015993600 0.805196374287 - 2 1 1 2 1 - 0.455917000600 -0.157086417161 - 0.138185608900 0.987584860933 - 3 2 2 6 1 - 14.500734890200 -0.015525610748 - 4.337655800800 0.030655473962 - 1.760969921700 0.356559977757 - 0.878780285400 0.625736556037 - 0.387809352600 0.607066587622 - 0.150620138700 0.334077985237 -# -Ru qvSZPs-AE-q16 q-vSZPs-AE-q16 qvSZPs-UZH-AE-q16 q-vSZPs-UZH-AE-q16 qvSZPs-q16 q-vSZPs-q16 - 3 - 1 0 0 5 1 - 1.073228361500 0.101294535707 - 0.584642537400 -0.441781015378 - 0.123471311200 0.570845816522 - 0.078189927800 0.050882719221 - 0.038267020000 0.682726119415 - 2 1 1 3 1 - 0.525328755700 -0.219453399098 - 0.143358015300 0.544244353671 - 0.048604783200 0.809714943126 - 3 2 2 6 1 - 14.190859440900 -0.018504597486 - 4.052381274500 0.043691580419 - 1.782065517800 0.426474466778 - 0.842024880300 0.629824559126 - 0.365789762200 0.576077604405 - 0.138879442800 0.295505961502 -# -Rh qvSZPs-AE-q17 q-vSZPs-AE-q17 qvSZPs-UZH-AE-q17 q-vSZPs-UZH-AE-q17 qvSZPs-q17 q-vSZPs-q17 - 3 - 1 0 0 5 1 - 1.253432295600 0.095804707089 - 0.635369568800 -0.467179246606 - 0.152022352300 0.522876541122 - 0.068678682800 0.125723196228 - 0.050732174300 0.695240109829 - 2 1 1 3 1 - 0.498003865500 -0.280932818558 - 0.156388008600 0.612633174495 - 0.070095283900 0.738753913672 - 3 2 2 6 1 - 16.806748166500 -0.019302050094 - 5.727778879400 0.043737343778 - 1.883033158000 0.509177049049 - 0.849835628800 0.670995619283 - 0.366273456400 0.493517225915 - 0.145430902100 0.211326370740 -# -Pd qvSZPs-AE-q18 q-vSZPs-AE-q18 qvSZPs-UZH-AE-q18 q-vSZPs-UZH-AE-q18 qvSZPs-q18 q-vSZPs-q18 - 3 - 1 0 0 5 1 - 1.371979379000 0.067107966767 - 0.644199641100 -0.415698739095 - 0.107342614000 0.824666969548 - 0.049009000400 0.361511647954 - 0.018576196700 0.109200718135 - 2 1 1 3 1 - 0.588061218500 -0.279001862280 - 0.146345907300 0.744305906563 - 0.067053979100 0.606767400491 - 3 2 2 6 1 - 18.256062944200 -0.015699956196 - 3.781904163200 0.086175979604 - 1.908218886000 0.503069477228 - 0.883452311100 0.647101566082 - 0.374322129500 0.526611517614 - 0.135846028600 0.207817674145 -# -Ag qvSZPs-AE-q19 q-vSZPs-AE-q19 qvSZPs-UZH-AE-q19 q-vSZPs-UZH-AE-q19 qvSZPs-q19 q-vSZPs-q19 - 3 - 1 0 0 5 1 - 1.688339244500 0.042366710224 - 0.655669492600 -0.372861923595 - 0.136602798200 0.576090657394 - 0.066610289800 0.055382586400 - 0.044054023900 0.724038238897 - 2 1 1 3 1 - 0.587049228400 -0.228417948775 - 0.154438374600 0.662892263031 - 0.073680276800 0.713021099471 - 3 2 2 6 1 - 17.653994183200 -0.019353538357 - 4.527478483900 0.047526409914 - 2.332240770200 0.446964576947 - 1.088964817400 0.676523302512 - 0.448555338900 0.545216651445 - 0.168643007000 0.206505137982 -# -Cd qvSZPs-AE-q20 q-vSZPs-AE-q20 qvSZPs-UZH-AE-q20 q-vSZPs-UZH-AE-q20 qvSZPs-q20 q-vSZPs-q20 - 3 - 1 0 0 5 1 - 1.350300867100 0.223699148541 - 0.861457488400 -0.530574318384 - 0.404312259000 0.029991150443 - 0.128000549900 0.675555692784 - 0.047398127800 0.459537398321 - 2 1 1 3 1 - 0.766001276100 -0.114436550921 - 0.154734224900 0.551015655028 - 0.038715971700 0.826611168402 - 3 2 2 2 1 - 0.105802050000 0.124989976336 - 0.035186065500 0.992158004461 -# -In qvSZPs-AE-q21 q-vSZPs-AE-q21 qvSZPs-UZH-AE-q21 q-vSZPs-UZH-AE-q21 qvSZPs-q21 q-vSZPs-q21 - 3 - 1 0 0 5 1 - 1.322866313500 0.366146672556 - 0.944242741000 -0.697419733103 - 0.327106388800 0.170655792817 - 0.139414613300 0.470497922653 - 0.056601265000 0.359236183050 - 2 1 1 4 1 - 1.430533832800 0.254540006637 - 1.215015520500 -0.362242228925 - 0.186697782800 0.389913838543 - 0.058570011100 0.807438636131 - 3 2 2 2 1 - 0.118629173100 0.122324768364 - 0.075773295300 0.992490126422 -# -Sn qvSZPs-AE-q22 q-vSZPs-AE-q22 qvSZPs-UZH-AE-q22 q-vSZPs-UZH-AE-q22 qvSZPs-q22 q-vSZPs-q22 - 3 - 1 0 0 6 1 - 2.250972003500 0.212454095914 - 1.183051311700 -0.638201472661 - 0.460361143100 0.132343595254 - 0.183328901600 0.560800809418 - 0.127791336800 0.340014144192 - 0.050700208100 0.316133111400 - 2 1 1 5 1 - 2.294420868800 0.122169864900 - 1.598323742300 -0.266394892007 - 0.221773977800 0.681638922720 - 0.077332158200 0.582571788478 - 0.065538188600 0.331793272876 - 3 2 2 2 1 - 0.196347768200 0.461394545577 - 0.089876156600 0.887195059337 -# -Sb qvSZPs-AE-q23 q-vSZPs-AE-q23 qvSZPs-UZH-AE-q23 q-vSZPs-UZH-AE-q23 qvSZPs-q23 q-vSZPs-q23 - 3 - 1 0 0 6 1 - 1.954644393900 0.414928672206 - 1.397268252700 -0.735661683210 - 0.339692485500 0.159784161164 - 0.222748925100 0.259664572569 - 0.145621282000 0.418384565250 - 0.052607060700 0.136505574951 - 2 1 1 5 1 - 2.092640311900 0.163246356630 - 1.392791248500 -0.384769633267 - 0.271443129100 0.636877277139 - 0.127583404200 0.573084512514 - 0.053383607100 0.302100035987 - 3 2 2 2 1 - 0.187916690100 0.946904508745 - 0.155191307700 0.321514931720 -# -Te qvSZPs-AE-q24 q-vSZPs-AE-q24 qvSZPs-UZH-AE-q24 q-vSZPs-UZH-AE-q24 qvSZPs-q24 q-vSZPs-q24 - 3 - 1 0 0 6 1 - 2.267470562600 0.332499458283 - 1.593437811400 -0.634770937296 - 0.335668493500 0.098856165641 - 0.221054492700 0.652369459200 - 0.179420755600 0.034314066725 - 0.080280200700 0.223548785387 - 2 1 1 5 1 - 2.319078363500 0.194494945801 - 1.550008511900 -0.436015258994 - 0.358144393800 0.474516961407 - 0.165135181700 0.664537315434 - 0.065433771300 0.324478380966 - 3 2 2 2 1 - 0.188241233000 0.917785961360 - 0.041288014700 0.397075470320 -# -I qvSZPs-AE-q25 q-vSZPs-AE-q25 qvSZPs-UZH-AE-q25 q-vSZPs-UZH-AE-q25 qvSZPs-q25 q-vSZPs-q25 - 3 - 1 0 0 6 1 - 2.592798716700 0.323907102090 - 1.620037652200 -0.731325181387 - 0.341923472000 0.366186557591 - 0.274707351400 0.259590431875 - 0.205924867500 0.278543260560 - 0.101265447300 0.284923731901 - 2 1 1 5 1 - 0.946868326500 -0.528835729284 - 0.656465437200 0.593977570855 - 0.218984201600 0.493837867077 - 0.185360380300 0.112344826827 - 0.083509619800 0.333205968854 - 3 2 2 2 1 - 0.245896382400 0.886303517865 - 0.122970515700 0.463104819905 -# -Xe qvSZPs-AE-q26 q-vSZPs-AE-q26 qvSZPs-UZH-AE-q26 q-vSZPs-UZH-AE-q26 qvSZPs-q26 q-vSZPs-q26 - 3 - 1 0 0 6 1 - 2.674288582200 0.355059414978 - 1.756764557600 -0.722243252007 - 0.388329988800 0.448063295789 - 0.331536130300 0.082346236304 - 0.178723170200 0.373380529339 - 0.071874942200 0.073094852139 - 2 1 1 5 1 - 1.039917547500 -0.576526877003 - 0.765992883800 0.639660864283 - 0.272248751500 0.323342810205 - 0.186266107700 0.342882188420 - 0.076165613400 0.190609471828 - 3 2 2 2 1 - 0.204434748300 0.666761914729 - 0.067178627400 0.745270789087 -# -Cs qvSZPs-AE-q9 q-vSZPs-AE-q9 qvSZPs-UZH-AE-q9 q-vSZPs-UZH-AE-q9 qvSZPs-q9 q-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.345891827600 0.545862936625 - 0.290627997900 -0.707110546857 - 0.022917173200 0.379778801580 - 0.017246394300 0.240408799366 - 2 1 1 3 1 - 0.107935151300 -0.228509023869 - 0.088908604900 0.206188834982 - 0.018860959100 0.951456667610 - 3 2 2 2 1 - 0.223597084300 0.392742102342 - 0.072718974100 0.919648650870 -# -Ba qvSZPs-AE-q10 q-vSZPs-AE-q10 qvSZPs-UZH-AE-q10 q-vSZPs-UZH-AE-q10 qvSZPs-q10 q-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.491472597800 0.225754529740 - 0.306551541500 -0.499622939956 - 0.036599622600 0.827356028875 - 0.030432079300 0.122040205081 - 2 1 1 3 1 - 0.134043257000 -0.209544523238 - 0.095026215300 0.552490323083 - 0.026569527200 0.806749983378 - 3 2 2 2 1 - 0.303725044200 0.090831497537 - 0.094470755500 0.995866275689 -# -La qvSZPs-AE-q11 q-vSZPs-AE-q11 qvSZPs-UZH-AE-q11 q-vSZPs-UZH-AE-q11 qvSZPs-q11 q-vSZPs-q11 - 3 - 1 0 0 4 1 - 0.365206711800 0.126127922914 - 0.213553247500 -0.635653891060 - 0.119998718300 0.443536280277 - 0.035438665800 0.619121511433 - 2 1 1 2 1 - 0.166855442200 -0.466697280166 - 0.109165765400 0.884417123695 - 3 2 2 5 1 - 3.119360037800 -0.020777248332 - 0.577722952400 0.216408105824 - 0.329137518200 0.357017300708 - 0.139787040600 0.677889035407 - 0.052795262400 0.604765194398 -# -Hf qvSZPs-AE-q12 q-vSZPs-AE-q12 qvSZPs-UZH-AE-q12 q-vSZPs-UZH-AE-q12 qvSZPs-q12 q-vSZPs-q12 - 3 - 1 0 0 4 1 - 0.683719122500 0.179963590335 - 0.467690822400 -0.518886927296 - 0.103275431900 0.619464503722 - 0.034338739000 0.560921733813 - 2 1 1 3 1 - 0.378478442500 -0.199730370893 - 0.124446838500 0.445973782744 - 0.050513282100 0.872476454724 - 3 2 2 5 1 - 6.614968332800 -0.014191213616 - 0.981230092500 0.369786328728 - 0.390875056400 0.636034735489 - 0.158221984400 0.486854179020 - 0.062285772400 0.470626714248 -# -Ta qvSZPs-AE-q13 q-vSZPs-AE-q13 qvSZPs-UZH-AE-q13 q-vSZPs-UZH-AE-q13 qvSZPs-q13 q-vSZPs-q13 - 3 - 1 0 0 5 1 - 0.696078766500 0.186429788982 - 0.449655188900 -0.684987490076 - 0.218633460200 0.451532419532 - 0.082910012200 0.314544920828 - 0.039026549800 0.439563464260 - 2 1 1 3 1 - 0.385421004700 -0.231160665210 - 0.147878181600 0.396613227283 - 0.079503340000 0.888404578333 - 3 2 2 5 1 - 6.039633595500 -0.021927033387 - 1.079086716800 0.386990197425 - 0.446354045900 0.647655183044 - 0.183685624800 0.498114945228 - 0.072921444300 0.426827901526 -# -W qvSZPs-AE-q14 q-vSZPs-AE-q14 qvSZPs-UZH-AE-q14 q-vSZPs-UZH-AE-q14 qvSZPs-q14 q-vSZPs-q14 - 3 - 1 0 0 5 1 - 1.123015755700 0.131194676946 - 0.589628054000 -0.527568365502 - 0.136260077300 0.610100255095 - 0.061637105500 0.236210548863 - 0.037740058100 0.525777359537 - 2 1 1 3 1 - 0.440984597200 -0.212382815893 - 0.155086970500 0.377450403073 - 0.067186510500 0.901346067131 - 3 2 2 5 1 - 7.448901166200 -0.017377103047 - 1.105060746800 0.483399369378 - 0.452604253000 0.701456348759 - 0.188315344400 0.429749914087 - 0.085878138100 0.298826183763 -# -Re qvSZPs-AE-q15 q-vSZPs-AE-q15 qvSZPs-UZH-AE-q15 q-vSZPs-UZH-AE-q15 qvSZPs-q15 q-vSZPs-q15 - 3 - 1 0 0 5 1 - 1.125661865800 0.121027276760 - 0.609051753000 -0.498445224299 - 0.141482371100 0.607704403042 - 0.054449978300 0.071747040959 - 0.047810397300 0.602040262184 - 2 1 1 3 1 - 0.434510505800 -0.233039121082 - 0.204220871200 0.190727203065 - 0.119393547800 0.953580569253 - 3 2 2 5 1 - 7.059222535600 -0.023458186555 - 1.551407572600 0.043856626327 - 1.113755109700 0.521078647938 - 0.445844601800 0.726204552332 - 0.159895887200 0.445679594155 -# -Os qvSZPs-AE-q16 q-vSZPs-AE-q16 qvSZPs-UZH-AE-q16 q-vSZPs-UZH-AE-q16 qvSZPs-q16 q-vSZPs-q16 - 3 - 1 0 0 5 1 - 1.033161240200 0.178848231321 - 0.658886221600 -0.543888672763 - 0.136189501000 0.723731459284 - 0.055692997900 0.212031303625 - 0.030756966100 0.321642539037 - 2 1 1 3 1 - 0.504424466700 -0.336065100242 - 0.160175249300 0.744227687392 - 0.064338280500 0.577222138971 - 3 2 2 5 1 - 6.837158000800 -0.030605820403 - 1.303884173000 0.523592466852 - 0.575329906800 0.655837304965 - 0.265888290900 0.453235720545 - 0.112377229800 0.298946522730 -# -Ir qvSZPs-AE-q17 q-vSZPs-AE-q17 qvSZPs-UZH-AE-q17 q-vSZPs-UZH-AE-q17 qvSZPs-q17 q-vSZPs-q17 - 3 - 1 0 0 5 1 - 1.079460909200 0.170061381444 - 0.649242345900 -0.610613856250 - 0.219942617700 0.485060833443 - 0.083492292700 0.470804098531 - 0.038851989400 0.375884734676 - 2 1 1 3 1 - 0.448705043300 -0.462757515885 - 0.241858705700 0.526452680705 - 0.108175762700 0.713234222728 - 3 2 2 5 1 - 8.402425523300 -0.022056277331 - 1.329828957500 0.590801668333 - 0.577761343100 0.649058090351 - 0.273438765200 0.403532127490 - 0.121061362600 0.257589453896 -# -Pt qvSZPs-AE-q18 q-vSZPs-AE-q18 qvSZPs-UZH-AE-q18 q-vSZPs-UZH-AE-q18 qvSZPs-q18 q-vSZPs-q18 - 3 - 1 0 0 5 1 - 1.369802383800 0.116496423511 - 0.725745391000 -0.485117003069 - 0.131961578700 0.715370861445 - 0.077782189500 0.099729234883 - 0.039261116000 0.478945390360 - 2 1 1 3 1 - 0.547932556800 -0.271255417523 - 0.148124765500 0.656464922878 - 0.055046113600 0.703899356084 - 3 2 2 5 1 - 8.476017664700 -0.026129113597 - 1.425761091600 0.588021546234 - 0.620329977400 0.655821221418 - 0.269675351300 0.431554839071 - 0.106042633600 0.192890842183 -# -Au qvSZPs-AE-q19 q-vSZPs-AE-q19 qvSZPs-UZH-AE-q19 q-vSZPs-UZH-AE-q19 qvSZPs-q19 q-vSZPs-q19 - 3 - 1 0 0 5 1 - 1.310123518500 0.118835795001 - 0.742420501700 -0.486682687263 - 0.149240097800 0.731445703049 - 0.056981966400 0.062461009844 - 0.046227560900 0.458370834025 - 2 1 1 3 1 - 0.555119054400 -0.325479913579 - 0.182154764200 0.693935834511 - 0.067945967100 0.642273994054 - 3 2 2 5 1 - 8.872402737800 -0.027268424918 - 1.496889284300 0.632705667129 - 0.662873156300 0.635044137955 - 0.304430836400 0.401604671197 - 0.132425131800 0.185398497046 -# -Hg qvSZPs-AE-q20 q-vSZPs-AE-q20 qvSZPs-UZH-AE-q20 q-vSZPs-UZH-AE-q20 qvSZPs-q20 q-vSZPs-q20 - 3 - 1 0 0 5 1 - 1.441411186700 0.241608790372 - 0.885905465500 -0.577193143419 - 0.307283362700 0.036222240619 - 0.137332149700 0.654202104394 - 0.058781080000 0.423297559047 - 2 1 1 3 1 - 0.601613834500 -0.149468360494 - 0.145553015900 0.651741556956 - 0.027750975800 0.743567180656 - 3 2 2 2 1 - 0.077746138900 0.567480920441 - 0.038545708800 0.823386546487 -# -Tl qvSZPs-AE-q21 q-vSZPs-AE-q21 qvSZPs-UZH-AE-q21 q-vSZPs-UZH-AE-q21 qvSZPs-q21 q-vSZPs-q21 - 3 - 1 0 0 5 1 - 1.427432497200 0.335327629448 - 0.967143688000 -0.659393637085 - 0.259840155300 0.037630322386 - 0.167969481600 0.594199545472 - 0.060673236800 0.313474514591 - 2 1 1 4 1 - 1.170584293600 0.423914965265 - 1.068715026500 -0.513122333673 - 0.168872981200 0.375839076081 - 0.051819772600 0.644784120308 - 3 2 2 2 1 - 0.609794971900 0.000749092400 - 0.085873023600 0.999999719430 -# -Pb qvSZPs-AE-q22 q-vSZPs-AE-q22 qvSZPs-UZH-AE-q22 q-vSZPs-UZH-AE-q22 qvSZPs-q22 q-vSZPs-q22 - 3 - 1 0 0 5 1 - 1.407215073600 0.319333836159 - 1.034312431000 -0.652407094189 - 0.511427427200 0.070340144834 - 0.187689547500 0.633905774097 - 0.063901448700 0.256137888893 - 2 1 1 5 1 - 1.270742190500 0.358390175173 - 1.019223853300 -0.565143396578 - 0.221524629200 0.509283362493 - 0.074068850300 0.510101822388 - 0.064399927000 0.180543654357 - 3 2 2 2 1 - 0.203471584700 0.046189980861 - 0.084083059700 0.998932673241 -# -Bi qvSZPs-AE-q23 q-vSZPs-AE-q23 qvSZPs-UZH-AE-q23 q-vSZPs-UZH-AE-q23 qvSZPs-q23 q-vSZPs-q23 - 3 - 1 0 0 6 1 - 1.610319451400 0.076182688476 - 1.012668128400 -0.470970142786 - 0.385271148200 0.138551136174 - 0.192876907200 0.829521031100 - 0.162034570300 0.101022258792 - 0.060941601600 0.234256840748 - 2 1 1 5 1 - 1.382465095900 0.465293767392 - 1.193161990800 -0.641544815455 - 0.273851308600 0.351414465461 - 0.139237255600 0.288166215351 - 0.064254704400 0.406681774343 - 3 2 2 2 1 - 0.072460003700 0.984489152796 - 0.034695634100 0.175445455990 -# -Po qvSZPs-AE-q24 q-vSZPs-AE-q24 qvSZPs-UZH-AE-q24 q-vSZPs-UZH-AE-q24 qvSZPs-q24 q-vSZPs-q24 - 3 - 1 0 0 6 1 - 1.797678483000 0.397390897661 - 1.350924822400 -0.727889379781 - 0.695689178100 0.072998241457 - 0.254374787900 0.520384969839 - 0.146623949300 0.151721919593 - 0.072260965600 0.114493337288 - 2 1 1 5 1 - 1.659601390700 0.229919950254 - 1.245517554200 -0.445296382527 - 0.251887068300 0.697691846836 - 0.146655893200 0.237187738173 - 0.077299534200 0.453669496332 - 3 2 2 2 1 - 0.156413929200 0.745132599494 - 0.042487880400 0.666916343457 -# -At qvSZPs-AE-q25 q-vSZPs-AE-q25 qvSZPs-UZH-AE-q25 q-vSZPs-UZH-AE-q25 qvSZPs-q25 q-vSZPs-q25 - 3 - 1 0 0 6 1 - 1.963883870900 0.330949863797 - 1.306066688100 -0.751962434604 - 0.546200682200 0.062912828738 - 0.379279287800 0.303361717172 - 0.233827950200 0.428220206005 - 0.105225763500 0.213695541137 - 2 1 1 5 1 - 1.920280825700 0.110689849124 - 1.232175992700 -0.331039221715 - 0.326240395900 0.623602348835 - 0.141549793300 0.637533237059 - 0.064422218500 0.287805964427 - 3 2 2 2 1 - 0.190850370300 0.370332302836 - 0.164320129400 0.928899340874 -# -Rn qvSZPs-AE-q26 q-vSZPs-AE-q26 qvSZPs-UZH-AE-q26 q-vSZPs-UZH-AE-q26 qvSZPs-q26 q-vSZPs-q26 - 3 - 1 0 0 6 1 - 1.962831680000 0.390065981534 - 1.464210452700 -0.729566047310 - 0.365189923900 0.507560928331 - 0.215665779200 0.047026041015 - 0.155879262600 0.227627381914 - 0.095198892100 0.062754626636 - 2 1 1 5 1 - 1.755581068900 0.305024830016 - 1.456266191400 -0.483644505755 - 0.376033265300 0.503350949334 - 0.160906587800 0.629624084884 - 0.057968212400 0.152509601880 - 3 2 2 2 1 - 0.160481402000 0.002033648499 - 0.024349518000 0.999997932135 -# - -# ---- PTB vDZP orbital basis for the UZH all-electron protocol ---- -H vDZP-AE-q1 vDZP-PTB-AE-q1 vDZP-UZH-AE-q1 vDZP-PTB-UZH-AE-q1 vDZP-q1 vDZP-PTB-q1 - 3 - 1 0 0 5 1 - 81.88678087503919 0.00842395417861 - 12.23106386138820 0.06486128534979 - 2.78681514418300 0.31140088361570 - 0.77578667740777 0.98530808172095 - 0.22343369278338 1.25681996288288 - 1 0 0 3 1 - 0.33109748364417 0.05229230079368 - 0.10745535081248 0.10413930279425 - 0.05068050836473 0.24511571435989 - 2 1 1 2 1 - 1.41704368419299 0.75976584861067 - 0.29078140669742 1.52284462609757 -# -He vDZP-AE-q2 vDZP-PTB-AE-q2 vDZP-UZH-AE-q2 vDZP-PTB-UZH-AE-q2 vDZP-q2 vDZP-PTB-q2 - 3 - 1 0 0 5 1 - 248.30435926625600 0.00501379176140 - 39.25735985998330 0.03498370152483 - 9.29024287298661 0.16297319561686 - 2.65067894829858 0.48969101637295 - 0.81159626757882 0.93289935071268 - 1 0 0 3 1 - 0.26860716192784 0.22287746858775 - 0.34502580594754 0.06211111284176 - 0.10200712291145 0.09134242922581 - 2 1 1 2 1 - 1.31004171260559 0.69698798444154 - 0.26500872537889 0.17848862875989 -# -Li vDZP-AE-q3 vDZP-PTB-AE-q3 vDZP-UZH-AE-q3 vDZP-PTB-UZH-AE-q3 vDZP-q3 vDZP-PTB-q3 - 5 - 1 0 0 5 1 - 261.50439739581600 0.00799583726755 - 39.43506061259500 0.05875334576753 - 8.90300262890217 0.25101291903217 - 2.31212853673840 0.60113693039634 - 0.67356074052229 0.47826612463372 - 1 0 0 3 1 - 0.63793791938520 -0.14647292411481 - 0.06304721566501 0.82166105567420 - 0.02013493090791 0.03477351480312 - 1 0 0 2 1 - 0.02918768367475 1.06264588349763 - 0.01476282429905 1.09550971561002 - 2 1 1 3 1 - 1.60768580895060 0.08880833920607 - 0.26131361418622 0.42406669983542 - 0.07870444173143 0.73799824472803 - 3 2 2 2 1 - 0.24857370437093 0.69474351513714 - 0.08841584908186 0.78871535345461 -# -Be vDZP-AE-q4 vDZP-PTB-AE-q4 vDZP-UZH-AE-q4 vDZP-PTB-UZH-AE-q4 vDZP-q4 vDZP-PTB-q4 - 5 - 1 0 0 5 1 - 510.03239806564198 0.00580518462478 - 76.40555679742870 0.04334204612532 - 17.25525050889280 0.18890814311390 - 4.58601001828676 0.46963357221986 - 1.35643051200906 0.39589657611661 - 1 0 0 3 1 - 1.62892337145868 -0.13449306713466 - 0.15848497479145 0.94473733185514 - 0.06390289245617 0.17103201207740 - 1 0 0 2 1 - 0.05698489884012 0.89365882553566 - 0.02915465387546 1.46300049922308 - 2 1 1 3 1 - 2.65889413452842 0.02530216475914 - 0.44937980083883 0.14490912494639 - 0.11306688013306 0.20055201871709 - 3 2 2 2 1 - 0.45808208002677 0.88139592654472 - 0.11829102321686 0.99342503664421 -# -B vDZP-AE-q5 vDZP-PTB-AE-q5 vDZP-UZH-AE-q5 vDZP-PTB-UZH-AE-q5 vDZP-q5 vDZP-PTB-q5 - 5 - 1 0 0 4 1 - 1.54861075096810 -0.37545353071664 - 1.23087252721814 0.29638319473518 - 0.28893616085515 0.40028113241145 - 0.10594553464037 0.25233965051722 - 1 0 0 2 1 - 0.14943026614649 0.63190726294143 - 0.04607837864674 0.71781975350449 - 2 1 1 4 1 - 6.82462564214998 0.03205505479756 - 1.78684146788631 0.16862959040080 - 0.52944568547566 0.50822245320857 - 0.17128870317785 0.44920045512382 - 2 1 1 2 1 - 0.13785513039476 1.12276289196323 - 0.04563892688705 1.68808792071780 - 3 2 2 2 1 - 0.68595292832141 1.20231771208041 - 0.21717741025629 1.37813682980690 -# -C vDZP-AE-q6 vDZP-PTB-AE-q6 vDZP-UZH-AE-q6 vDZP-PTB-UZH-AE-q6 vDZP-q6 vDZP-PTB-q6 - 5 - 1 0 0 4 1 - 2.17498779033495 -0.27605891082269 - 1.85222694651016 0.24015475111774 - 0.45909848762323 0.19112486215349 - 0.16912898646475 0.08729446745145 - 1 0 0 2 1 - 0.22745502261117 0.98793812669796 - 0.08691859095664 1.01665078897703 - 2 1 1 4 1 - 12.87008533368370 0.02474143817992 - 3.29544358304637 0.15219207985841 - 0.97664571775614 0.44867429813524 - 0.34842519711761 0.49475693831498 - 2 1 1 2 1 - 0.14648948107708 1.59441581131060 - 0.06373391428869 0.80785914283144 - 3 2 2 2 1 - 1.02531792542753 0.83318786535254 - 0.25024906451442 0.85826356733592 -# -N vDZP-AE-q7 vDZP-PTB-AE-q7 vDZP-UZH-AE-q7 vDZP-PTB-UZH-AE-q7 vDZP-q7 vDZP-PTB-q7 - 5 - 1 0 0 4 1 - 2.73537858293064 -0.23959379656147 - 2.21980059872896 0.22498969336064 - 0.59270867154473 0.19451776122880 - 0.22740699988638 0.09812557569902 - 1 0 0 2 1 - 0.28043545682579 0.85351547747994 - 0.10537339376694 1.13072724050669 - 2 1 1 4 1 - 19.10452847615550 0.01179263749908 - 4.83101384630514 0.07290028722149 - 1.45496950594046 0.20554276277829 - 0.49477904650092 0.25835820661789 - 2 1 1 2 1 - 0.17853032611680 1.24214669794584 - 0.06861865221407 0.42905102829302 - 3 2 2 2 1 - 1.23081295476094 1.26189414996331 - 0.37085196919296 1.18165956692599 -# -O vDZP-AE-q8 vDZP-PTB-AE-q8 vDZP-UZH-AE-q8 vDZP-PTB-UZH-AE-q8 vDZP-q8 vDZP-PTB-q8 - 5 - 1 0 0 4 1 - 3.54364182058582 -0.26355429298817 - 2.71271747549739 0.26567883142253 - 0.68318452505815 0.27908729261221 - 0.25597673918531 0.11286855623950 - 1 0 0 2 1 - 0.28650002536672 1.02759457732443 - 0.12301201946533 1.15916651612494 - 2 1 1 4 1 - 27.00384182037720 0.01247015454502 - 6.76265496618307 0.07452077623400 - 2.01170459862768 0.21007989098078 - 0.63442834894893 0.29131972872248 - 2 1 1 2 1 - 0.19906766039864 1.51241365952727 - 0.06564362203855 0.31263497906987 - 3 2 2 2 1 - 1.36610934036736 0.85829423085870 - 0.46193164127514 0.84603466614568 -# -F vDZP-AE-q9 vDZP-PTB-AE-q9 vDZP-UZH-AE-q9 vDZP-PTB-UZH-AE-q9 vDZP-q9 vDZP-PTB-q9 - 5 - 1 0 0 4 1 - 7.03486115137323 -0.44604641753685 - 4.87293229591711 0.24112038256920 - 1.33087832302556 0.66659330720410 - 0.52546972266874 0.78191716128376 - 1 0 0 2 1 - 0.82126604756261 0.13554424399066 - 0.19834118502249 0.99355401006557 - 2 1 1 4 1 - 35.52610003976820 0.02681824990141 - 9.09357054256893 0.13359668105791 - 2.68541322638608 0.37632635514438 - 0.83367839508045 0.51668145238439 - 2 1 1 2 1 - 0.26227977068589 0.93122193117532 - 0.08239624115084 0.20066987260176 - 3 2 2 2 1 - 1.45491245108326 1.36942872707533 - 0.44649829203141 1.46656403545201 -# -Ne vDZP-AE-q10 vDZP-PTB-AE-q10 vDZP-UZH-AE-q10 vDZP-PTB-UZH-AE-q10 vDZP-q10 vDZP-PTB-q10 - 5 - 1 0 0 4 1 - 8.51102514240578 -0.34640773136983 - 6.94470965231088 0.24242834675546 - 1.56104165091165 0.45681060774429 - 0.59949663278818 0.41399173981885 - 1 0 0 2 1 - 0.60951103517084 0.17566869501227 - 0.24568303408090 0.85489292992392 - 2 1 1 4 1 - 56.11119078537350 0.01861719750926 - 14.54205871706760 0.11996451145650 - 4.46899283737483 0.35157009262504 - 1.50478637239468 0.55275855694474 - 2 1 1 2 1 - 0.49880834661778 0.95961765518338 - 0.15628325157572 0.29373981599490 - 3 2 2 2 1 - 1.67887704976757 0.56250136896444 - 0.41606029001401 1.45068674612465 -# -Na vDZP-AE-q11 vDZP-PTB-AE-q11 vDZP-UZH-AE-q11 vDZP-PTB-UZH-AE-q11 vDZP-q11 vDZP-PTB-q11 - 6 - 1 0 0 4 1 - 17.85946997981430 -0.09463939536492 - 1.74158949195129 0.45436809475866 - 0.67121666241948 0.32611021963361 - 0.35674867988370 0.09973334828796 - 1 0 0 3 1 - 1.04053223861911 1.12892845996114 - 0.36358648117377 0.97127025441557 - 0.03078866998041 0.72502127786566 - 1 0 0 2 1 - 0.06338859472303 0.46107470631247 - 0.02788658995683 0.86521796775284 - 2 1 1 5 1 - 94.40890090774080 0.02228552040412 - 22.83303534391110 0.14109481433581 - 7.39230858998783 0.45645293583181 - 2.70048152381410 0.81193170113891 - 0.98004146972943 0.86563715920960 - 2 1 1 3 1 - 2.66729152820851 -0.00582446687886 - 0.33696084315213 0.52476934210516 - 0.05529798619057 0.01176723474665 - 3 2 2 2 1 - 0.31773628146180 0.21630574463780 - 0.05039944891191 1.08452052835648 -# -Mg vDZP-AE-q12 vDZP-PTB-AE-q12 vDZP-UZH-AE-q12 vDZP-PTB-UZH-AE-q12 vDZP-q12 vDZP-PTB-q12 - 6 - 1 0 0 4 1 - 21.74607800086330 -0.10771241541720 - 2.05469396368200 0.60503994512868 - 0.77537820188092 0.35825321869125 - 0.64675505340166 0.12445658744773 - 1 0 0 3 1 - 1.51803587406501 0.95332530352338 - 0.62664847240920 0.88505284670920 - 0.06134246905614 0.66320059740563 - 1 0 0 2 1 - 0.11452578174218 1.10282115370117 - 0.04914379866761 1.26282719703476 - 2 1 1 5 1 - 98.14992157777129 0.02003053229727 - 22.98690177462540 0.13064596160131 - 7.07370441331353 0.41630590343910 - 2.35746336033344 0.66462157493623 - 0.77673708159032 0.46095327426371 - 2 1 1 3 1 - 3.77130181095380 -0.00803293456203 - 0.18916687464179 0.34036968859709 - 0.06841987929329 0.26012785633008 - 3 2 2 2 1 - 0.40180662503999 0.84662289296596 - 0.10244113400095 1.53389345856966 -# -Al vDZP-AE-q13 vDZP-PTB-AE-q13 vDZP-UZH-AE-q13 vDZP-PTB-UZH-AE-q13 vDZP-q13 vDZP-PTB-q13 - 5 - 1 0 0 4 1 - 3.30705795086213 0.03588767938384 - 1.06499066661075 -0.30143432313524 - 0.21709496760670 0.40800367414719 - 0.10339905079470 0.50494456523572 - 1 0 0 2 1 - 0.09132654922257 0.26725012333185 - 0.04038468470950 0.42409378553763 - 2 1 1 4 1 - 0.96697921966347 -0.09359351012930 - 0.41860269843199 0.18604191156164 - 0.17901646200936 0.36457185932528 - 0.09277453202580 0.27008309368706 - 2 1 1 2 1 - 0.10127527806925 0.56252265903379 - 0.03290369192678 0.82951593989698 - 3 2 2 2 1 - 0.65352050584623 0.54509770548108 - 0.17796413083230 1.14922825011090 -# -Si vDZP-AE-q14 vDZP-PTB-AE-q14 vDZP-UZH-AE-q14 vDZP-PTB-UZH-AE-q14 vDZP-q14 vDZP-PTB-q14 - 5 - 1 0 0 4 1 - 4.20606176381803 0.03604610037862 - 1.37902975367020 -0.27862165984154 - 0.26574019355472 0.51403230455367 - 0.11250269753670 0.36577755197863 - 1 0 0 2 1 - 0.13367361679371 0.25186067864589 - 0.04829785943970 1.00191221723095 - 2 1 1 4 1 - 1.36750545941224 -0.04531179416966 - 0.39131494321186 0.28858138527675 - 0.15822893072094 0.37226454445807 - 0.06893766722474 0.10077657560893 - 2 1 1 2 1 - 0.11781744822319 0.51178430441517 - 0.04106765592454 0.79069918223961 - 3 2 2 2 1 - 1.22980328585714 0.31749052621238 - 0.30406284585547 1.16080210236846 -# -P vDZP-AE-q15 vDZP-PTB-AE-q15 vDZP-UZH-AE-q15 vDZP-PTB-UZH-AE-q15 vDZP-q15 vDZP-PTB-q15 - 5 - 1 0 0 4 1 - 7.49269091295999 0.03621125693781 - 1.52097969250444 -0.41034652462210 - 0.38998646951657 0.59043116049692 - 0.18594424689599 0.70002646913257 - 1 0 0 2 1 - 0.42627743134199 0.06694620960371 - 0.07564115540051 0.66286897763832 - 2 1 1 4 1 - 1.18244980241771 -0.07070833458566 - 0.71681512223331 0.17979813743734 - 0.28435600284223 0.34718553749919 - 0.11984466292940 0.18615610343883 - 2 1 1 2 1 - 0.10417473689883 0.64217367817929 - 0.04299654065014 0.59297948933163 - 3 2 2 2 1 - 1.69516296042313 0.25747065743612 - 0.35182252864206 1.08909414313551 -# -S vDZP-AE-q16 vDZP-PTB-AE-q16 vDZP-UZH-AE-q16 vDZP-PTB-UZH-AE-q16 vDZP-q16 vDZP-PTB-q16 - 5 - 1 0 0 4 1 - 7.60135526947176 0.04644466433542 - 1.92712121872335 -0.46442180715485 - 0.52145630746474 0.57589067086660 - 0.23053224051006 0.82658450252686 - 1 0 0 2 1 - 0.47000534787900 0.13607210601896 - 0.08346921042208 1.01912141596202 - 2 1 1 4 1 - 1.71163925783715 -0.17215067761609 - 1.15727616017168 0.25651038118084 - 0.44972707761922 0.51412229726856 - 0.19529072869880 0.44989813164736 - 2 1 1 2 1 - 0.12104241085644 0.70005749366236 - 0.06104391531999 0.82446548191468 - 3 2 2 2 1 - 1.77775111826807 0.30198332880138 - 0.40446706955369 1.09879294592768 -# -Cl vDZP-AE-q17 vDZP-PTB-AE-q17 vDZP-UZH-AE-q17 vDZP-PTB-UZH-AE-q17 vDZP-q17 vDZP-PTB-q17 - 5 - 1 0 0 4 1 - 14.15113141318050 0.01760365583012 - 2.05769774375499 -0.37908068634274 - 0.82572087485037 0.37402349912468 - 0.30244290180382 0.72100329995313 - 1 0 0 2 1 - 0.51488845251473 0.17008920140210 - 0.09870632299483 0.94511357706739 - 2 1 1 4 1 - 2.84417427125301 -0.13576249516049 - 1.37751562857898 0.22343575370927 - 0.61912393312352 0.72815112650846 - 0.26192209567950 0.81901705790251 - 2 1 1 2 1 - 0.12642178872370 0.99071791873308 - 0.07398804600787 0.69660799963025 - 3 2 2 2 1 - 1.92221081473857 0.58862961166418 - 0.42831873667227 1.93785192711723 -# -Ar vDZP-AE-q18 vDZP-PTB-AE-q18 vDZP-UZH-AE-q18 vDZP-PTB-UZH-AE-q18 vDZP-q18 vDZP-PTB-q18 - 5 - 1 0 0 4 1 - 14.94010112232230 0.01152186122814 - 2.24316563628522 -0.55896808085447 - 1.43897092657767 0.47334234149991 - 0.40687648629046 0.63129326500678 - 1 0 0 2 1 - 0.44025965276350 0.06924930830981 - 0.16187587354199 1.60302354292126 - 2 1 1 4 1 - 3.16548451116550 -0.07726166651067 - 1.11111171980347 0.47118173303039 - 0.41464943758065 0.75105910231543 - 0.16261649431118 0.22320116294427 - 2 1 1 2 1 - 0.15434779570894 1.47256477417099 - 0.07127089150120 0.58112694096850 - 3 2 2 2 1 - 1.46781303780062 0.64446135417555 - 0.39939640339119 1.40142058317382 -# -K vDZP-AE-q19 vDZP-PTB-AE-q19 vDZP-UZH-AE-q19 vDZP-PTB-UZH-AE-q19 vDZP-q19 vDZP-PTB-q19 - 6 - 1 0 0 4 1 - 2.71268213186389 -0.13812051119136 - 0.95952715923748 0.18364778713961 - 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0.17634218191662 0.41423347326142 - 0.06933812705901 0.18720256434825 - 2 1 1 2 1 - 0.10320214866793 0.78168020065060 - 0.03252136206804 1.13990410234366 - 3 2 2 2 1 - 0.43413675870495 0.63072429303666 - 0.13643695079330 1.73537644005718 -# -Ge vDZP-AE-q32 vDZP-PTB-AE-q32 vDZP-UZH-AE-q32 vDZP-PTB-UZH-AE-q32 vDZP-q32 vDZP-PTB-q32 - 5 - 1 0 0 4 1 - 3.21749610168837 0.22095701343811 - 1.91816657264174 -0.51168375371952 - 0.21490386425982 0.83162235501322 - 0.06758993032021 0.20501895867410 - 1 0 0 2 1 - 0.46569625876095 0.24271531618674 - 0.06017402512043 1.57035045611352 - 2 1 1 4 1 - 3.91417955704658 0.07144887754424 - 2.34646863055538 -0.19601425378984 - 0.27386111194410 0.72247797662707 - 0.10599007127312 0.31980908157058 - 2 1 1 2 1 - 0.20213506516904 0.21931759624270 - 0.06121468711745 1.97374282491186 - 3 2 2 2 1 - 0.37000963311976 1.07125850340278 - 0.13297620139785 1.06036050672317 -# -As vDZP-AE-q33 vDZP-PTB-AE-q33 vDZP-UZH-AE-q33 vDZP-PTB-UZH-AE-q33 vDZP-q33 vDZP-PTB-q33 - 5 - 1 0 0 4 1 - 3.50769364294998 0.15803185398044 - 1.88838302598839 -0.49080579597433 - 0.28811124045649 0.72954089315857 - 0.14318008806770 0.32667357975918 - 1 0 0 2 1 - 0.35243851422572 0.16879237413168 - 0.07312649850488 1.05877971083647 - 2 1 1 4 1 - 1.35825540905118 -0.16506103856338 - 0.93464770281400 0.15411956845017 - 0.29265443765106 0.26975277091687 - 0.12292731860645 0.17450922823786 - 2 1 1 2 1 - 0.11876753713984 0.87868099769832 - 0.04760510369711 1.16234289218782 - 3 2 2 2 1 - 0.31448793886867 0.83154753912943 - 0.21849396522834 1.03342386774801 -# -Se vDZP-AE-q34 vDZP-PTB-AE-q34 vDZP-UZH-AE-q34 vDZP-PTB-UZH-AE-q34 vDZP-q34 vDZP-PTB-q34 - 5 - 1 0 0 4 1 - 3.65086573059395 0.23145744496794 - 2.21090360918759 -0.56353385515515 - 0.33517092815025 0.72986207384507 - 0.15163883673408 0.31565716524495 - 1 0 0 2 1 - 0.59963882217341 0.12602515734170 - 0.07558213426426 1.06925257904117 - 2 1 1 4 1 - 1.50714825743864 -0.16260542240832 - 0.91336741463632 0.18349991828310 - 0.34122197869817 0.37223532153097 - 0.15043258727079 0.27195900360554 - 2 1 1 2 1 - 0.15708285449003 0.53081630571170 - 0.06127242688510 1.59839118385804 - 3 2 2 2 1 - 0.36759750262963 1.06090973518118 - 0.22301318743399 0.89301458429176 -# -Br vDZP-AE-q35 vDZP-PTB-AE-q35 vDZP-UZH-AE-q35 vDZP-PTB-UZH-AE-q35 vDZP-q35 vDZP-PTB-q35 - 5 - 1 0 0 4 1 - 4.21401463500795 0.16569202846995 - 2.41218869859389 -0.47687719321811 - 0.39106702701028 0.71029960203002 - 0.16467425270450 0.36209303636074 - 1 0 0 2 1 - 0.48559966469697 0.14582587759269 - 0.07459899460523 0.76808735869010 - 2 1 1 4 1 - 1.78994725314441 -0.20735682820073 - 1.29203618741253 0.18610796920433 - 0.44938325215957 0.33252433319548 - 0.19459016732936 0.30377872105373 - 2 1 1 2 1 - 0.12275975996677 0.80413473419575 - 0.06673862573068 1.31991952670031 - 3 2 2 2 1 - 0.44243814664273 1.15867276826642 - 0.24584901879465 1.02136622781895 -# -Kr vDZP-AE-q36 vDZP-PTB-AE-q36 vDZP-UZH-AE-q36 vDZP-PTB-UZH-AE-q36 vDZP-q36 vDZP-PTB-q36 - 5 - 1 0 0 4 1 - 3.98651144063636 0.29055995702397 - 2.94390174479250 -0.51611102992428 - 0.42990186672738 0.56497158669987 - 0.15182183889992 0.27235169491091 - 1 0 0 2 1 - 0.33471181296761 0.19305421033490 - 0.11174516891054 0.89754636177110 - 2 1 1 4 1 - 2.15395768619348 -0.17856542389596 - 1.28374868554691 0.17271544361119 - 0.50168556173059 0.40070071592933 - 0.23752026797651 0.31652819861337 - 2 1 1 2 1 - 0.14011316117246 0.94035713814503 - 0.08920490864238 0.84692222477523 - 3 2 2 2 1 - 0.52630128530986 1.17441832861239 - 0.20310026678650 0.97530288483346 -# -Rb vDZP-AE-q9 vDZP-PTB-AE-q9 vDZP-UZH-AE-q9 vDZP-PTB-UZH-AE-q9 vDZP-q9 vDZP-PTB-q9 - 6 - 1 0 0 4 1 - 3.86999959984632 0.12231988858184 - 2.13090463610438 -0.66684683108045 - 0.73800202678327 0.41804690608718 - 0.40952874283887 0.51612189822251 - 1 0 0 3 1 - 1.35058072675788 0.44122899316401 - 0.67212346140712 -0.18018319114277 - 0.21502604019343 0.94098889720967 - 1 0 0 2 1 - 0.04172757369765 0.19482323237311 - 0.01817308536683 0.24078490810816 - 2 1 1 4 1 - 2.76741041751077 -0.10099146105584 - 0.69027927251483 0.52310211233006 - 0.27213468648757 0.50958615625713 - 0.09986131422309 0.10528135689940 - 2 1 1 3 1 - 0.48386842591808 -0.02196731939275 - 0.06499033909308 0.19219856324390 - 0.02634416703649 0.25477880308736 - 3 2 2 2 1 - 0.48295290859184 0.81491894565440 - 0.11859968012606 1.16027248170116 -# -Sr vDZP-AE-q10 vDZP-PTB-AE-q10 vDZP-UZH-AE-q10 vDZP-PTB-UZH-AE-q10 vDZP-q10 vDZP-PTB-q10 - 6 - 1 0 0 4 1 - 1.69270663745913 -0.39334174806658 - 1.14979578577212 0.20840781014777 - 0.66913147793161 0.41056047376593 - 0.24822007672481 0.22356894003551 - 1 0 0 3 1 - 1.88626651140734 0.40323519358777 - 0.40016439015645 -0.07724477489898 - 0.08792861720296 0.26402051584613 - 1 0 0 2 1 - 0.05944319681039 1.17340953385752 - 0.02858468610238 1.21411471117826 - 2 1 1 4 1 - 2.80664769930485 -0.05921092742353 - 0.81937652470222 0.26353148300848 - 0.34815826779669 0.25383919808324 - 0.14600364696159 0.05472601882252 - 2 1 1 3 1 - 0.93515049825408 -0.00991794392130 - 0.08778635697440 0.73145492127529 - 0.04542099313277 0.22791628350655 - 3 2 2 2 1 - 0.68840635289951 0.49090353771225 - 0.19270464701530 0.76366268445169 -# -Y vDZP-AE-q11 vDZP-PTB-AE-q11 vDZP-UZH-AE-q11 vDZP-PTB-UZH-AE-q11 vDZP-q11 vDZP-PTB-q11 - 7 - 1 0 0 5 1 - 7.29654989194619 0.19534178978411 - 2.68842218559690 -1.83835917184801 - 2.17764257238795 1.02395089889483 - 0.65909068358307 0.67761251620615 - 0.31800031309769 0.28680325376023 - 1 0 0 2 1 - 0.67481295746716 0.58566528548773 - 0.29035336261769 0.29207205207443 - 1 0 0 2 1 - 0.06166782374830 1.47113978437390 - 0.02567351221369 0.43408928593016 - 2 1 1 4 1 - 2.41307390589255 -0.89610990134957 - 1.99111833544543 0.92091488321138 - 0.64488502899150 0.74724980099414 - 0.26215814951495 0.35896757824514 - 2 1 1 2 1 - 0.09025183444311 1.58769459978120 - 0.03873454087454 1.12498916980766 - 3 2 2 4 1 - 2.64066708228761 -0.05141032946211 - 1.37723169328023 0.25969160973762 - 0.52117030350539 0.64767013497710 - 0.19131794567712 0.72277203217054 - 3 2 2 2 1 - 0.06656117195178 0.63557553406114 - 0.02105871401347 0.21319885282143 -# -Zr vDZP-AE-q12 vDZP-PTB-AE-q12 vDZP-UZH-AE-q12 vDZP-PTB-UZH-AE-q12 vDZP-q12 vDZP-PTB-q12 - 7 - 1 0 0 5 1 - 7.63675545943527 0.22559438781648 - 3.05946060471512 -2.02177093459625 - 2.73428946974456 1.04398776152413 - 0.97403052983096 0.64948151364621 - 0.32123776818539 0.27197854275399 - 1 0 0 2 1 - 0.66611831332791 0.61009837266847 - 0.38200492999908 0.27936680171962 - 1 0 0 2 1 - 0.07863898503707 1.57300006927570 - 0.03097770783604 0.59116947872910 - 2 1 1 4 1 - 2.63530453671629 -0.85120362833934 - 2.13970167296543 0.89212046900265 - 0.70127026188674 0.71047775331723 - 0.29411757582580 0.29252821350465 - 2 1 1 2 1 - 0.15396346103806 1.43856000940763 - 0.08826210119058 0.99572538749440 - 3 2 2 4 1 - 3.20104757766065 -0.03889249843554 - 1.48504872798750 0.27569246819648 - 0.55957425351659 0.64643650954368 - 0.19661886886770 0.66653611342300 - 3 2 2 2 1 - 0.06245181540084 0.64994800435071 - 0.02032592875613 0.19480984560693 -# -Nb vDZP-AE-q13 vDZP-PTB-AE-q13 vDZP-UZH-AE-q13 vDZP-PTB-UZH-AE-q13 vDZP-q13 vDZP-PTB-q13 - 7 - 1 0 0 5 1 - 8.22690767236979 0.17386921456277 - 5.25885393823949 0.40071642161065 - 4.02490900299962 -1.29244288314349 - 1.19512996322882 0.47428687238234 - 0.35966573446372 0.27291898570743 - 1 0 0 2 1 - 0.78097211161377 0.60945662482697 - 0.46814978991361 0.30991052896299 - 1 0 0 2 1 - 0.08433029999932 1.27084805125266 - 0.03491866662395 0.59118963113149 - 2 1 1 4 1 - 2.87135159000081 -0.87321747392709 - 2.28093559668165 0.94054348226076 - 0.74355149074568 0.76023725835376 - 0.29806925026679 0.26955648551301 - 2 1 1 2 1 - 0.15259560550424 1.40168766194748 - 0.06832745466076 1.01058269664647 - 3 2 2 4 1 - 3.36788030634544 -0.05167260587218 - 1.75656478130190 0.28451625178874 - 0.65873501769308 0.66423293358170 - 0.23105939639702 0.65882532179388 - 3 2 2 2 1 - 0.07221622637410 0.69696674973301 - 0.02480109991976 0.19662414764575 -# -Mo vDZP-AE-q14 vDZP-PTB-AE-q14 vDZP-UZH-AE-q14 vDZP-PTB-UZH-AE-q14 vDZP-q14 vDZP-PTB-q14 - 7 - 1 0 0 5 1 - 9.67375251286961 0.29363953979115 - 3.57228214673257 -1.85761487110836 - 1.53084975489364 1.22486412851556 - 0.63199683983881 0.66045610615251 - 0.28883932947259 0.29615335223903 - 1 0 0 2 1 - 0.77841799693620 0.60363241442915 - 0.53417265281335 0.30187130604015 - 1 0 0 2 1 - 0.08762652515148 1.31708778367169 - 0.03356268185884 0.58074317936252 - 2 1 1 4 1 - 3.09370767336553 -0.82663157747408 - 2.40364187335152 0.90067486079013 - 0.81824031490288 0.71182851769390 - 0.33620587998724 0.26948992931805 - 2 1 1 2 1 - 0.14193616200258 1.30312958917723 - 0.05114205787154 1.26288165576363 - 3 2 2 4 1 - 4.24870663770851 -0.05604742198312 - 2.04307670113320 0.26048207887917 - 0.81921959919475 0.64589177845706 - 0.30062328717601 0.68075817071301 - 3 2 2 2 1 - 0.09992493985919 0.93416755248897 - 0.03383758535234 0.22596285555592 -# -Tc vDZP-AE-q15 vDZP-PTB-AE-q15 vDZP-UZH-AE-q15 vDZP-PTB-UZH-AE-q15 vDZP-q15 vDZP-PTB-q15 - 7 - 1 0 0 5 1 - 8.73448823153519 0.19182914156267 - 3.83589909506826 -2.10577511652423 - 3.46975174468470 1.51846664758605 - 0.96712451616488 0.73229268559988 - 0.42418260399305 0.27413963335353 - 1 0 0 2 1 - 1.00392452722883 0.60161333201991 - 0.54301311632525 0.29514500985930 - 1 0 0 2 1 - 0.08809423699338 1.30125653582761 - 0.03368277486031 0.53782365393398 - 2 1 1 4 1 - 3.40502398494387 -0.85498299673350 - 2.56426507400282 0.95931900957471 - 0.86358162517156 0.82884661520619 - 0.33741102999526 0.25514452607012 - 2 1 1 2 1 - 0.09179551766702 1.10146698778283 - 0.02987928277402 1.93711548462029 - 3 2 2 4 1 - 5.09773211075838 -0.05466767994065 - 2.18713833316195 0.26418241009227 - 0.97662447591317 0.62383100140671 - 0.39605193495866 0.66336165080726 - 3 2 2 2 1 - 0.14811004054181 1.02980235572100 - 0.05968869159526 0.26139356025834 -# -Ru vDZP-AE-q16 vDZP-PTB-AE-q16 vDZP-UZH-AE-q16 vDZP-PTB-UZH-AE-q16 vDZP-q16 vDZP-PTB-q16 - 7 - 1 0 0 5 1 - 9.69650048143034 0.17636899594412 - 3.98649020767744 -1.98131183005159 - 3.50727055421684 1.41377078134131 - 1.04439863803745 0.65725409085250 - 0.44875191998693 0.25239337413815 - 1 0 0 2 1 - 1.06440304555683 0.56676164870850 - 0.62777998281916 0.30281158764011 - 1 0 0 2 1 - 0.10179318395279 1.33489381771574 - 0.03477641198216 0.60596716743439 - 2 1 1 4 1 - 3.76340429509214 -0.85944447104669 - 2.77087245796112 0.95552623177589 - 0.98857243100516 0.89394024527631 - 0.40859785445827 0.33456401818876 - 2 1 1 2 1 - 0.18768700429037 1.56674918523529 - 0.05150473962668 0.91352524128139 - 3 2 2 4 1 - 5.55003209032165 -0.05784676103848 - 2.44635581938185 0.25363847865258 - 1.07334202551574 0.58349087835445 - 0.42938940489029 0.58959213043987 - 3 2 2 2 1 - 0.16505264516680 1.11629629718284 - 0.06884489728870 0.26525710622331 -# -Rh vDZP-AE-q17 vDZP-PTB-AE-q17 vDZP-UZH-AE-q17 vDZP-PTB-UZH-AE-q17 vDZP-q17 vDZP-PTB-q17 - 7 - 1 0 0 5 1 - 10.61227715996830 0.16850310245998 - 4.17571135756162 -1.84733883660643 - 3.54019826470641 1.31106735015494 - 1.05471245757350 0.69799386830301 - 0.46347694182681 0.18586553115802 - 1 0 0 2 1 - 1.12098788559612 0.63095370306726 - 0.50535444019671 0.26316593415755 - 1 0 0 2 1 - 0.10779905575112 0.89505830901478 - 0.03559370831610 0.45771413191511 - 2 1 1 4 1 - 3.91576276010694 -1.15544593145038 - 3.21494627268575 1.20303067206900 - 1.13839001431618 0.79207491642498 - 0.48390020651210 0.36195596999608 - 2 1 1 2 1 - 0.17380179070341 1.46777654571461 - 0.05895508377935 1.88869983397481 - 3 2 2 4 1 - 6.39682745880457 -0.04840930022491 - 2.90832476834207 0.26703553016171 - 1.36766612062141 0.69402058336551 - 0.57307457299760 0.79296189037396 - 3 2 2 2 1 - 0.21541798487179 1.16615184937692 - 0.07469447562003 0.26493753121633 -# -Pd vDZP-AE-q18 vDZP-PTB-AE-q18 vDZP-UZH-AE-q18 vDZP-PTB-UZH-AE-q18 vDZP-q18 vDZP-PTB-q18 - 7 - 1 0 0 5 1 - 11.26004220523050 0.16409757705564 - 4.44755440793674 -1.86672250252735 - 3.79895042991320 1.35973686267111 - 1.12519123980090 0.56553004617781 - 0.45255602926000 0.18877288764321 - 1 0 0 2 1 - 1.15150596150734 0.94465262486835 - 0.75802288725444 0.20435104931318 - 1 0 0 2 1 - 0.11434110690842 0.95443721993976 - 0.04162207160516 0.47120858506515 - 2 1 1 4 1 - 4.28020233090925 -1.17737734053395 - 3.25839393793078 1.28873573870838 - 1.16545499028153 1.06068570291479 - 0.48822109938985 0.40995387072130 - 2 1 1 2 1 - 0.20127539480129 1.77571712096043 - 0.05705358425568 1.17393556109297 - 3 2 2 4 1 - 6.93933503903740 -0.04562614946586 - 3.00413061016028 0.31183941097614 - 1.36559004961465 0.71805555738026 - 0.57051882259155 0.70973934564284 - 3 2 2 2 1 - 0.23521130633529 0.76154463762621 - 0.09854861474328 0.25265080191696 -# -Ag vDZP-AE-q19 vDZP-PTB-AE-q19 vDZP-UZH-AE-q19 vDZP-PTB-UZH-AE-q19 vDZP-q19 vDZP-PTB-q19 - 7 - 1 0 0 5 1 - 11.13738018575380 0.17011339408957 - 4.98968629393956 -1.88773545956666 - 4.47592019405193 1.43435681270576 - 1.20148634317478 0.86852861266859 - 0.51039266788550 0.19212260144310 - 1 0 0 2 1 - 1.16886529447267 0.98123966445693 - 0.70389250851789 0.30122144027631 - 1 0 0 2 1 - 0.10937417285488 1.05399397907229 - 0.03377658400264 0.41152198350819 - 2 1 1 4 1 - 4.55637268460979 -1.20293335593501 - 3.51316626133765 1.31329658885021 - 1.24479486398560 1.03631291022647 - 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1 0 0 1 1 - 0.36935439272083 0.41499410000000 - 1 0 0 1 1 - 0.15090492917883 0.02076750000000 - 2 1 1 1 1 - 0.26681239792955 0.00283600000000 - 2 1 1 1 1 - 0.45906292296897 0.01818750000000 - 3 2 2 1 1 - 0.38419242326123 -0.03653720000000 - 3 2 2 1 1 - 0.17760092545749 -0.03653720000000 - 4 3 3 1 1 - 0.39231032990171 1.00000000000000 -# -Rn vDZP-AUX-AE-q26 vDZP-AUX-PTB-AE-q26 vDZP-AUX-UZH-AE-q26 vDZP-AUX-PTB-UZH-AE-q26 vDZP-AUX-q26 vDZP-AUX-PTB-q26 - 9 - 1 0 0 1 1 - 1.58034835466668 1.00000000000000 - 1 0 0 1 1 - 1.20149521855603 0.16415530000000 - 1 0 0 1 1 - 0.47728851977504 0.41499410000000 - 1 0 0 1 1 - 0.20717332119844 0.02076750000000 - 2 1 1 1 1 - 0.16359512321531 0.00283600000000 - 2 1 1 1 1 - 0.34721303477534 0.01818750000000 - 3 2 2 1 1 - 0.38924412512516 -0.03653720000000 - 3 2 2 1 1 - 0.18043586983571 -0.03653720000000 - 4 3 3 1 1 - 0.27748975590875 1.00000000000000 -# - -# ---- tblite GFN1-xTB static STO-6G Gaussian basis for the UZH all-electron protocol ---- -H GFN1-AE-q1 GFN1-xTB-AE-q1 GFN1-xTB-STO6G-AE-q1 GFN1-UZH-AE-q1 GFN1-xTB-UZH-AE-q1 GFN1-xTB-STO6G-UZH-AE-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 33.71007321194949 0.00916359628000 - 6.18070502274046 0.04936149294000 - 1.72913853461523 0.16853830490000 - 0.59400575499220 0.37056279970000 - 0.23066981704495 0.41649152980000 - 0.09500256906284 0.13033408410000 - 1 0 0 6 1 - 109.98887135980546 -0.00415127781900 - 20.17084072677074 -0.02067024148000 - 5.66844140827623 -0.05150303337000 - 0.81059970645557 0.33462711740000 - 0.36790000082974 0.56210613010000 - 0.17544943145093 0.17129946970000 -# -He GFN1-AE-q2 GFN1-xTB-AE-q2 GFN1-xTB-STO6G-AE-q2 GFN1-UZH-AE-q2 GFN1-xTB-UZH-AE-q2 GFN1-xTB-STO6G-UZH-AE-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2 - 1 - 1 0 0 6 1 - 105.18041265016672 0.00916359628000 - 19.28471352386021 0.04936149294000 - 5.39516789111168 0.16853830490000 - 1.85338578275488 0.37056279970000 - 0.71972393504403 0.41649152980000 - 0.29642206215421 0.13033408410000 -# - -# ---- tblite GFN2-xTB static STO-6G Gaussian basis for the UZH all-electron protocol ---- -H GFN2-AE-q1 GFN2-xTB-AE-q1 GFN2-xTB-STO6G-AE-q1 GFN2-UZH-AE-q1 GFN2-xTB-UZH-AE-q1 GFN2-xTB-STO6G-UZH-AE-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1 - 1 - 1 0 0 6 1 - 34.95257634122100 0.00916359628000 - 6.40851661138860 0.04936149294000 - 1.79287200759510 0.16853830490000 - 0.61589992308678 0.37056279970000 - 0.23917196320479 0.41649152980000 - 0.09850422237007 0.13033408410000 -# -He GFN2-AE-q2 GFN2-xTB-AE-q2 GFN2-xTB-STO6G-AE-q2 GFN2-UZH-AE-q2 GFN2-xTB-UZH-AE-q2 GFN2-xTB-STO6G-UZH-AE-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2 - 2 - 1 0 0 6 1 - 64.40635143064925 0.00916359628000 - 11.80883403251381 0.04936149294000 - 3.30368621368727 0.16853830490000 - 1.13490537879621 0.37056279970000 - 0.44071696930561 0.41649152980000 - 0.18151158591097 0.13033408410000 - 2 1 1 6 1 - 13.20364330425000 0.00792423364600 - 3.44324166975000 0.05144104825000 - 1.23202467697500 0.18984000600000 - 0.51500986492500 0.40498631910000 - 0.23549759302500 0.40123628610000 - 0.11133495285750 0.10518551890000 -# diff --git a/data/BASIS_TB_UZH b/data/BASIS_TB_UZH deleted file mode 100644 index eec80a3390..0000000000 --- a/data/BASIS_TB_UZH +++ /dev/null @@ -1,20845 +0,0 @@ -# CP2K BASIS_TB_UZH -# Generated by tools/generate_tb_basis.py on 2026-05-15 10:45:45 UTC -# -# Derived from BASIS_TB. Most static TB basis blocks are expanded -# over all available GTH q-values found in data/POTENTIAL_UZH. -# PTB vDZP entries are restricted to the valence charges implied by -# the PTB ECP/core partitioning. -# -# Use with: -# BASIS_SET_FILE_NAME BASIS_TB_UZH -# POTENTIAL_FILE_NAME POTENTIAL_UZH -# POTENTIAL GTH--qX, matching the basis -qX suffix -# -# Basis aliases end in CP2K-style -qX. The same basis alias can be -# paired with the corresponding GTH-PBE-qX, GTH-SCAN-qX, or -# GTH-PBE0-qX potential if that potential exists in POTENTIAL_UZH. -# PTB vDZP and vDZP auxiliary aliases are only present when X matches -# the PTB valence electron count: H-Be use no PTB ECP, B-Rn use the -# core partitioning from the PTB .ecp source file. -# -# Sources: -# - qvSZP: https://github.com/grimme-lab/qvSZP @ cd334a8954d4 -# -# - q-vSZPs: https://github.com/grimme-lab/q-vSZPs @ cf4db5fa0968 -# -# Marcel Müller, Andreas Hansen, and Stefan Grimme, -# "An Atom-in-Molecule Adaptive Polarized Valence Single-ζ Atomic Orbital Basis -# for Electronic Structure Calculations" -# J. Chem. Phys. 2023, 159, 164108, DOI: 10.1063/5.0172373 -# -# Benedikt Bädorf, Marcel Müller, Thomas Froitzheim, and Stefan Grimme, -# ChemRxiv preprint 2026, DOI: 10.26434/chemrxiv.15003662/v1 -# -# - PTB: https://github.com/grimme-lab/ptb @ faf70291b5c2 -# -# Stefan Grimme, Marcel Müller, and Andreas Hansen, -# "A Non-Self-Consistent Tight-Binding Electronic Structure Potential in a -# Polarized Double-ζ Basis Set for All spd-Block Elements up to Z = 86" -# J. Chem. Phys. 2023, 158, 124111, DOI: 10.1063/5.0137838 -# -# Abylay Katbashev, Robert Schade, Michael Lass, Marcel Müller, Stefan Grimme, -# Andreas Hansen, and Thomas D. Kühne, -# "Submatrix and GPU-Accelerated Implementation of Density Matrix Tight-Binding" -# J. Chem. Phys. 2025, 163, 132501, DOI: 10.1063/5.0271379 -# -# - tblite: https://github.com/tblite/tblite @ 5b90becb07cc -# -# Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, -# Christoph Plett, Pit Steinbach, and Sebastian Ehlert, -# "Overview on Building Blocks and Applications of Efficient and Robust -# Extended Tight Binding" -# J. Phys. Chem. A 2025, 129, 10, 2667–2682, DOI: 10.1021/acs.jpca.4c08263 -# -# - STO-NG: CP2K src/aobasis/sto_ng.F -# -# Stefan Grimme, Christoph Bannwarth, and Philip Shushkov, -# "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)" -# J. Chem. Theory Comput. 2017, 13, 5, 1989–2009, DOI: 10.1021/acs.jctc.7b00118 -# -# Christoph Bannwarth, Sebastian Ehlert, and Stefan Grimme, -# "GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding -# Quantum Chemical Method with Multipole Electrostatics and Density-Dependent -# Dispersion Contributions" -# J. Chem. Theory Comput. 2019, 15, 3, 1652–1671, DOI: 10.1021/acs.jctc.8b01176 -# -# Limitations: -# - The q-vSZP and q-vSZPs source bases carry charge/environment coefficients. -# CP2K BASIS_SET files are static, so these coefficients are not -# represented here. The first contraction coefficient column is used. -# - qavg-vSZPs is the non-adaptive q-averaged q-vSZPs variant, included -# here as static Gaussian contractions. -# - GFN1/GFN2 entries are static STO-6G expansions of tblite Slater exponents. -# They are useful as Gaussian basis definitions, not as a replacement for -# CP2K's native xTB/tblite Hamiltonian and parameter handling. -# -# UZH protocol reference: -# -# Marcella Iannuzzi, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, -# Dorothea Golze, Anna Hehn, Maximilian Graml, Stepan Marek, Beliz Sertcan Gökmen, -# Christoph Schran, Harald Forbert, Rustam Z. Khaliullin, Anton Kozhevnikov, -# Mathieu Taillefumier, Rocco Meli, Vladimir Rybkin, Martin Brehm, Robert Schade, -# Ole Schütt, Johann V. Pototschnig, Hossein Mirhosseini, Andreas Knüpfer, -# Dominik Marx, Matthias Krack, Jürg Hutter, and Thomas D. Kühne, -# "The CP2K Program Package Made Simple" -# J. Phys. Chem. B 2026, 130, 4, 1237–1310, DOI: 10.1021/acs.jpcb.5c05851 - -# ---- q-vSZP orbital basis for UZH GTH potentials ---- -H qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1 - 2 - 1 0 0 8 1 - 337.00501221849999 0.00087979514000 - 53.31053105150000 0.00691741652600 - 12.20825348140000 0.03424540847600 - 3.41882690980000 0.14338644278600 - 1.10879012580000 0.38671918497200 - 0.47871779830000 0.50504610020200 - 0.21213708770000 0.65185428319600 - 0.06905810860000 0.38559260555300 - 2 1 1 3 1 - 1.48358393610000 0.21377414440800 - 0.33725889430000 0.51824282386000 - 0.08641670110000 0.82808513493500 -# -He qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2 - 2 - 1 0 0 8 1 - 372.14667332630000 0.00244735202100 - 57.48171807730000 0.01845033944000 - 13.20696520190000 0.09091957769900 - 3.85611127510000 0.29322895164600 - 1.20821563870000 0.60185998574000 - 0.45737864320000 0.63321824399500 - 0.23893751570000 0.02734856616300 - 0.18680217670000 0.37610540638800 - 2 1 1 2 1 - 0.79265111520000 0.02836029705800 - 0.17451123430000 0.99959776587900 -# -Li qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1 - 3 - 1 0 0 5 1 - 3.49105976710000 0.00916016277200 - 0.57270387340000 -0.16927289793200 - 0.14196653720000 0.00779097253000 - 0.07233625620000 0.40867456721000 - 0.03048098740000 0.89676483891100 - 2 1 1 5 1 - 4.73793716060000 0.00212343030700 - 1.50091298870000 0.03580000794400 - 0.44719726920000 0.09845158644800 - 0.15213930850000 0.37652692794100 - 0.05778209030000 0.92046108453100 - 3 2 2 2 1 - 0.36594251450000 0.09415707552900 - 0.09168746300000 0.99555735401200 -# -Li qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3 - 3 - 1 0 0 5 1 - 3.49105976710000 0.00916016277200 - 0.57270387340000 -0.16927289793200 - 0.14196653720000 0.00779097253000 - 0.07233625620000 0.40867456721000 - 0.03048098740000 0.89676483891100 - 2 1 1 5 1 - 4.73793716060000 0.00212343030700 - 1.50091298870000 0.03580000794400 - 0.44719726920000 0.09845158644800 - 0.15213930850000 0.37652692794100 - 0.05778209030000 0.92046108453100 - 3 2 2 2 1 - 0.36594251450000 0.09415707552900 - 0.09168746300000 0.99555735401200 -# -Be qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2 - 3 - 1 0 0 6 1 - 7.29319065750000 0.01117245905900 - 1.23611232260000 -0.25007949215200 - 0.39996008730000 0.09113341246500 - 0.17591263500000 0.61500534857600 - 0.06527070360000 0.74194239862400 - 0.01907424840000 0.01788919347500 - 2 1 1 4 1 - 2.75116439180000 0.04882420922200 - 0.65363350640000 0.20752094553900 - 0.21200073350000 0.49730823421000 - 0.05904156280000 0.84097311130800 - 3 2 2 2 1 - 0.46490954950000 0.23138456362100 - 0.08946232930000 0.97286236627700 -# -Be qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4 - 3 - 1 0 0 6 1 - 7.29319065750000 0.01117245905900 - 1.23611232260000 -0.25007949215200 - 0.39996008730000 0.09113341246500 - 0.17591263500000 0.61500534857600 - 0.06527070360000 0.74194239862400 - 0.01907424840000 0.01788919347500 - 2 1 1 4 1 - 2.75116439180000 0.04882420922200 - 0.65363350640000 0.20752094553900 - 0.21200073350000 0.49730823421000 - 0.05904156280000 0.84097311130800 - 3 2 2 2 1 - 0.46490954950000 0.23138456362100 - 0.08946232930000 0.97286236627700 -# -B qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3 - 3 - 1 0 0 6 1 - 1.54405890400000 -0.54111678322900 - 1.20897218820000 0.41870786096400 - 0.30186699040000 0.52139859935000 - 0.12079689200000 0.47859573351500 - 0.11328218640000 0.11452145050100 - 0.07769040340000 0.13360694557900 - 2 1 1 5 1 - 8.82089018660000 0.02125733194100 - 2.30707299390000 0.11177237233000 - 0.67855353160000 0.44042527898800 - 0.24220727120000 0.53152294248100 - 0.08322315080000 0.71453761123300 - 3 2 2 2 1 - 0.67853597290000 0.34405284135300 - 0.17143850930000 0.93895028747900 -# -C qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4 - 3 - 1 0 0 6 1 - 2.20862762910000 -0.62787306409900 - 1.91795894900000 0.53397590850200 - 0.49715303680000 0.38462390115200 - 0.19218246730000 0.39398205648000 - 0.15053118320000 0.03123045875300 - 0.07818867730000 0.12850057120100 - 2 1 1 6 1 - 24.59733563570000 0.00769554343400 - 6.48816086650000 0.06508447546400 - 2.22635867440000 0.21845966155900 - 0.77689700310000 0.55732926637800 - 0.28342472140000 0.53543000055800 - 0.09862825730000 0.59218153405600 - 3 2 2 3 1 - 3.24057388600000 0.07043383362600 - 0.75791266870000 0.40959235636000 - 0.17294290190000 0.90954558802300 -# -N qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5 - 3 - 1 0 0 6 1 - 2.69507309610000 -0.62959871799900 - 2.24947021280000 0.59518770764200 - 0.61185169580000 0.39775296861400 - 0.30372666560000 0.25696236884000 - 0.17162827040000 0.13717391528200 - 0.07154913430000 0.07939320431600 - 2 1 1 6 1 - 27.54764017200000 0.01651254088200 - 7.12656627820000 0.11433192095600 - 2.35805520400000 0.34488164596200 - 0.84504726230000 0.65266104993900 - 0.30106305790000 0.61618962548000 - 0.09457452580000 0.24911061291400 - 3 2 2 3 1 - 2.20716752690000 0.16528580766000 - 0.66344670320000 0.66753036312000 - 0.18722649810000 0.72600538296900 -# -O qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6 - 3 - 1 0 0 6 1 - 3.48359494310000 -0.61204972224400 - 2.85986576440000 0.60276991736200 - 0.74068102900000 0.43912965890000 - 0.34492691920000 0.21500479755700 - 0.26197853290000 0.12813692723700 - 0.09461635040000 0.08113305001600 - 2 1 1 6 1 - 37.64147132550000 0.01767558736700 - 9.71308856170000 0.11679928807600 - 3.13717714760000 0.34978750542500 - 1.12138051620000 0.61299203708900 - 0.39807792650000 0.64385953921000 - 0.12304777100000 0.27088716691400 - 3 2 2 3 1 - 3.70255394060000 0.12607321057800 - 0.91904061640000 0.77854417226300 - 0.28939746150000 0.61479632189000 -# -F qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7 - 3 - 1 0 0 6 1 - 6.81883879310000 -0.48315746841900 - 5.19340680720000 0.30501621009500 - 1.34431602670000 0.54731439000100 - 0.67895380850000 0.34205749843700 - 0.42941765000000 0.48053296675000 - 0.17402707210000 0.16141767690800 - 2 1 1 6 1 - 54.42579880650000 0.01715307021200 - 15.06362004760000 0.10027065375100 - 4.81700025900000 0.30302508507400 - 1.72486522350000 0.57797771665700 - 0.58688197380000 0.67608614822300 - 0.19195280540000 0.32661390849600 - 3 2 2 2 1 - 1.91495319430000 0.31468275518300 - 0.52205799640000 0.94919690454100 -# -Ne qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8 - 3 - 1 0 0 6 1 - 8.89231604900000 -0.44570544585200 - 7.66275939780000 0.28759531016300 - 1.78423465970000 0.50369228906300 - 0.69917675190000 0.66072196810900 - 0.30831261390000 0.15475771248800 - 0.21297644270000 0.06652971014200 - 2 1 1 6 1 - 73.49440411840000 0.01419131077600 - 18.91021681180000 0.10199384196600 - 6.18706697670000 0.30626045549300 - 2.22099039310000 0.58399566353500 - 0.75488343050000 0.67355267589400 - 0.24488509680000 0.31761022349700 - 3 2 2 2 1 - 2.00918730280000 0.21047961110200 - 0.40643110350000 0.97759824739500 -# -Na qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1 - 3 - 1 0 0 4 1 - 2.12619692770000 0.01707816125500 - 0.54052076060000 -0.23481909773100 - 0.07311073330000 0.36596836826300 - 0.02678226920000 0.90035297588200 - 2 1 1 4 1 - 0.43034617380000 -0.09879025365300 - 0.25563680920000 0.08316574409300 - 0.08609678440000 0.25972194460600 - 0.02638820770000 0.95701016519300 - 3 2 2 2 1 - 0.39713466660000 0.11017181756800 - 0.10082265650000 0.99391255682500 -# -Na qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9 - 3 - 1 0 0 4 1 - 2.12619692770000 0.01707816125500 - 0.54052076060000 -0.23481909773100 - 0.07311073330000 0.36596836826300 - 0.02678226920000 0.90035297588200 - 2 1 1 4 1 - 0.43034617380000 -0.09879025365300 - 0.25563680920000 0.08316574409300 - 0.08609678440000 0.25972194460600 - 0.02638820770000 0.95701016519300 - 3 2 2 2 1 - 0.39713466660000 0.11017181756800 - 0.10082265650000 0.99391255682500 -# -Mg qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2 - 3 - 1 0 0 4 1 - 2.19072952710000 0.04882454433300 - 0.84499532420000 -0.31305726770000 - 0.12387236050000 0.61488973292900 - 0.05042643800000 0.72216475083500 - 2 1 1 3 1 - 0.86189826160000 -0.01938332377300 - 0.17331942530000 0.13170778559100 - 0.05627013130000 0.99109905961700 - 3 2 2 2 1 - 0.47719841140000 0.02550754263400 - 0.11720956130000 0.99967462970100 -# -Mg qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10 - 3 - 1 0 0 4 1 - 2.19072952710000 0.04882454433300 - 0.84499532420000 -0.31305726770000 - 0.12387236050000 0.61488973292900 - 0.05042643800000 0.72216475083500 - 2 1 1 3 1 - 0.86189826160000 -0.01938332377300 - 0.17331942530000 0.13170778559100 - 0.05627013130000 0.99109905961700 - 3 2 2 2 1 - 0.47719841140000 0.02550754263400 - 0.11720956130000 0.99967462970100 -# -Al qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3 - 3 - 1 0 0 5 1 - 3.19613161720000 0.04172377383100 - 1.04702446690000 -0.35886484902000 - 0.37709379880000 0.10654640724400 - 0.16320891750000 0.69543316058300 - 0.06407320910000 0.61196056172000 - 2 1 1 4 1 - 0.94494874910000 -0.12337469594600 - 0.39839497380000 0.26912202815300 - 0.15273501440000 0.55315754860500 - 0.05923548250000 0.77869682469100 - 3 2 2 2 1 - 0.59706839980000 0.24589220769400 - 0.17244266640000 0.96929717950400 -# -Si qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4 - 3 - 1 0 0 5 1 - 4.48098946230000 0.04143457947100 - 1.31183319040000 -0.39637510304000 - 0.30492985020000 0.46068216463500 - 0.20107489010000 0.40865999222200 - 0.07695328860000 0.67966087665700 - 2 1 1 4 1 - 1.20369154050000 -0.10318737814800 - 0.48845969950000 0.34158063384900 - 0.18378010980000 0.73791072911200 - 0.06504776550000 0.57285494798600 - 3 2 2 2 1 - 1.06253033760000 0.17800661470500 - 0.28855975530000 0.98402929078400 -# -P qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5 - 3 - 1 0 0 5 1 - 8.01753444090000 0.02846801120100 - 1.44449635160000 -0.38990032693800 - 0.45523630980000 0.46551491316900 - 0.19353910860000 0.75536997691900 - 0.06741432740000 0.24470261743200 - 2 1 1 5 1 - 1.17074619120000 -0.18841687353900 - 0.77359846060000 0.37425504889500 - 0.33107628160000 0.62742979122900 - 0.16088530260000 0.55232882099100 - 0.06713919370000 0.35453768590000 - 3 2 2 2 1 - 1.60347414740000 0.23485017606500 - 0.36289878910000 0.97203158117500 -# -S qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6 - 3 - 1 0 0 5 1 - 7.53644139850000 0.04066140474800 - 1.92946894100000 -0.40252167079100 - 0.52212221130000 0.51211172180100 - 0.23052379940000 0.73628305737700 - 0.08626150410000 0.17875066019500 - 2 1 1 5 1 - 1.64342597790000 -0.25662344557600 - 1.15198701660000 0.38386285327600 - 0.42741711110000 0.63474860280900 - 0.19412367690000 0.56913897044400 - 0.08612590800000 0.24488519883800 - 3 2 2 2 1 - 1.56833767340000 0.26502153020300 - 0.35888729120000 0.96424249467100 -# -Cl qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7 - 3 - 1 0 0 5 1 - 16.44015248670000 0.01912863170300 - 2.12831975200000 -0.39381527836500 - 0.70399223570000 0.48168747113900 - 0.29333170220000 0.75128645699400 - 0.11122098300000 0.21929309533200 - 2 1 1 5 1 - 2.67835693870000 -0.14547020847800 - 1.67248354380000 0.17023390168400 - 0.65205478790000 0.60087846323800 - 0.26166777270000 0.69392229869400 - 0.10314259290000 0.32752977414900 - 3 2 2 2 1 - 2.07266304500000 0.26283551917000 - 0.47633944990000 0.96484065516700 -# -Ar qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8 - 3 - 1 0 0 5 1 - 16.93110397440000 0.00915466122600 - 2.29301145510000 -0.60199413384800 - 1.77750617240000 0.44195912632600 - 0.47352545510000 0.62069292373300 - 0.17286441990000 0.23860360448900 - 2 1 1 5 1 - 3.24155470190000 -0.08164541548400 - 1.12049524620000 0.49806432044100 - 0.44044864620000 0.75567300658500 - 0.23494392900000 0.26548663867000 - 0.12549546830000 0.32208866891200 - 3 2 2 2 1 - 1.76705741300000 0.31513630689300 - 0.37227393470000 0.94904642040200 -# -K qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1 - 3 - 1 0 0 4 1 - 0.90962917750000 0.05623183035400 - 0.30751535360000 -0.34673970636500 - 0.04529323890000 0.41945118132900 - 0.02023912050000 0.83706048990900 - 2 1 1 3 1 - 0.20975554950000 -0.05090167134600 - 0.08171958610000 0.23932878245900 - 0.02195222930000 0.96960340023200 - 3 2 2 2 1 - 0.61604769650000 0.33655905630200 - 0.13537533890000 0.94166236073300 -# -K qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9 - 3 - 1 0 0 4 1 - 0.90962917750000 0.05623183035400 - 0.30751535360000 -0.34673970636500 - 0.04529323890000 0.41945118132900 - 0.02023912050000 0.83706048990900 - 2 1 1 3 1 - 0.20975554950000 -0.05090167134600 - 0.08171958610000 0.23932878245900 - 0.02195222930000 0.96960340023200 - 3 2 2 2 1 - 0.61604769650000 0.33655905630200 - 0.13537533890000 0.94166236073300 -# -Ca qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2 - 3 - 1 0 0 4 1 - 0.72076398050000 0.26025804290900 - 0.52183666440000 -0.47172493946500 - 0.05100963740000 0.84142985552900 - 0.03651291390000 0.04167890129000 - 2 1 1 3 1 - 0.34544833920000 -0.07779827198800 - 0.08449867230000 0.51188600396400 - 0.02480975190000 0.85552331810500 - 3 2 2 3 1 - 1.57888826210000 0.25023711405200 - 0.47573619090000 0.59006302410800 - 0.12664914320000 0.76759821152200 -# -Ca qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10 - 3 - 1 0 0 4 1 - 0.72076398050000 0.26025804290900 - 0.52183666440000 -0.47172493946500 - 0.05100963740000 0.84142985552900 - 0.03651291390000 0.04167890129000 - 2 1 1 3 1 - 0.34544833920000 -0.07779827198800 - 0.08449867230000 0.51188600396400 - 0.02480975190000 0.85552331810500 - 3 2 2 3 1 - 1.57888826210000 0.25023711405200 - 0.47573619090000 0.59006302410800 - 0.12664914320000 0.76759821152200 -# -Sc qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3 - 3 - 1 0 0 5 1 - 0.75493087570000 0.14919968415500 - 0.50347809030000 -0.45929182892000 - 0.09457659600000 0.45980340146600 - 0.04253253880000 0.74519285919100 - 0.01391285180000 0.00767494282600 - 2 1 1 2 1 - 0.51160879950000 -0.10088825018800 - 0.08807480550000 0.99489776408100 - 3 2 2 6 1 - 25.66470775160000 0.01819472834300 - 8.16978770390000 0.07912573578500 - 3.06490545600000 0.24094621388200 - 1.13213517120000 0.47029804568000 - 0.38143665330000 0.61293377700600 - 0.12123008880000 0.58179457289200 -# -Sc qvSZP-GTH-q11 q-vSZP-GTH-q11 qvSZP-UZH-q11 q-vSZP-UZH-q11 qvSZP-q11 q-vSZP-q11 - 3 - 1 0 0 5 1 - 0.75493087570000 0.14919968415500 - 0.50347809030000 -0.45929182892000 - 0.09457659600000 0.45980340146600 - 0.04253253880000 0.74519285919100 - 0.01391285180000 0.00767494282600 - 2 1 1 2 1 - 0.51160879950000 -0.10088825018800 - 0.08807480550000 0.99489776408100 - 3 2 2 6 1 - 25.66470775160000 0.01819472834300 - 8.16978770390000 0.07912573578500 - 3.06490545600000 0.24094621388200 - 1.13213517120000 0.47029804568000 - 0.38143665330000 0.61293377700600 - 0.12123008880000 0.58179457289200 -# -Ti qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4 - 3 - 1 0 0 5 1 - 0.97144684610000 0.07776281304900 - 0.53595925590000 -0.38785925585900 - 0.22436529380000 0.00919894088300 - 0.11002224790000 0.42205533510400 - 0.04485979340000 0.81566096887700 - 2 1 1 3 1 - 0.57393527160000 -0.12138156397500 - 0.12098536610000 0.44079799804400 - 0.07044093570000 0.88936136685100 - 3 2 2 6 1 - 40.96968204600000 0.01321071929200 - 10.95444896200000 0.09355995914500 - 3.60489199250000 0.31124016213900 - 1.29899502850000 0.55518591427100 - 0.44096084240000 0.59894191301900 - 0.14343461080000 0.47669566584700 -# -Ti qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12 - 3 - 1 0 0 5 1 - 0.97144684610000 0.07776281304900 - 0.53595925590000 -0.38785925585900 - 0.22436529380000 0.00919894088300 - 0.11002224790000 0.42205533510400 - 0.04485979340000 0.81566096887700 - 2 1 1 3 1 - 0.57393527160000 -0.12138156397500 - 0.12098536610000 0.44079799804400 - 0.07044093570000 0.88936136685100 - 3 2 2 6 1 - 40.96968204600000 0.01321071929200 - 10.95444896200000 0.09355995914500 - 3.60489199250000 0.31124016213900 - 1.29899502850000 0.55518591427100 - 0.44096084240000 0.59894191301900 - 0.14343461080000 0.47669566584700 -# -V qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5 - 3 - 1 0 0 5 1 - 0.90287298980000 0.09861389306700 - 0.56984477440000 -0.41748310508700 - 0.30380128900000 0.02480209469900 - 0.11342394080000 0.59516320662100 - 0.03604911660000 0.67907935518900 - 2 1 1 3 1 - 0.76316839190000 -0.11090668785300 - 0.12486135890000 0.56713804963300 - 0.05611055800000 0.81612139982300 - 3 2 2 6 1 - 41.17039452140000 0.01835475687800 - 11.79050495940000 0.10990010084100 - 4.04517135060000 0.34857934075300 - 1.49815381180000 0.59346059847900 - 0.52751603510000 0.60130533848700 - 0.17977039250000 0.39027416247400 -# -V qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13 - 3 - 1 0 0 5 1 - 0.90287298980000 0.09861389306700 - 0.56984477440000 -0.41748310508700 - 0.30380128900000 0.02480209469900 - 0.11342394080000 0.59516320662100 - 0.03604911660000 0.67907935518900 - 2 1 1 3 1 - 0.76316839190000 -0.11090668785300 - 0.12486135890000 0.56713804963300 - 0.05611055800000 0.81612139982300 - 3 2 2 6 1 - 41.17039452140000 0.01835475687800 - 11.79050495940000 0.10990010084100 - 4.04517135060000 0.34857934075300 - 1.49815381180000 0.59346059847900 - 0.52751603510000 0.60130533848700 - 0.17977039250000 0.39027416247400 -# -Cr qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6 - 3 - 1 0 0 5 1 - 1.09513828080000 0.00344157150800 - 0.29081028720000 0.12722330589700 - 0.47099886620000 -0.38790905514500 - 0.11172397660000 0.55088828927000 - 0.03104745250000 0.72790867813500 - 2 1 1 3 1 - 0.77937767410000 -0.07610403282700 - 0.12522131070000 0.40728061214600 - 0.02282035140000 0.91012673796400 - 3 2 2 6 1 - 49.63148519570000 0.01696705557000 - 13.82266671530000 0.10807591270700 - 4.79197219350000 0.33767741664100 - 1.81111201930000 0.57967101863300 - 0.64616758070000 0.62859078109400 - 0.21614660760000 0.37796933538300 -# -Cr qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14 - 3 - 1 0 0 5 1 - 1.09513828080000 0.00344157150800 - 0.29081028720000 0.12722330589700 - 0.47099886620000 -0.38790905514500 - 0.11172397660000 0.55088828927000 - 0.03104745250000 0.72790867813500 - 2 1 1 3 1 - 0.77937767410000 -0.07610403282700 - 0.12522131070000 0.40728061214600 - 0.02282035140000 0.91012673796400 - 3 2 2 6 1 - 49.63148519570000 0.01696705557000 - 13.82266671530000 0.10807591270700 - 4.79197219350000 0.33767741664100 - 1.81111201930000 0.57967101863300 - 0.64616758070000 0.62859078109400 - 0.21614660760000 0.37796933538300 -# -Mn qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7 - 3 - 1 0 0 5 1 - 1.39396255080000 0.03377714620700 - 0.68920945770000 -0.32087386974900 - 0.25823437200000 0.00418873256400 - 0.13105855910000 0.48401916188200 - 0.05510497390000 0.81339226057100 - 2 1 1 3 1 - 0.80338043640000 -0.08355880675800 - 0.16479549470000 0.55575223369100 - 0.04698795200000 0.82713806620200 - 3 2 2 6 1 - 53.43743844200000 0.01887372999500 - 15.62201227190000 0.10933875541900 - 5.56218231000000 0.34499049939900 - 2.09083797810000 0.60799617467400 - 0.74050201190000 0.60598185997700 - 0.24873584310000 0.36303858082100 -# -Mn qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15 - 3 - 1 0 0 5 1 - 1.39396255080000 0.03377714620700 - 0.68920945770000 -0.32087386974900 - 0.25823437200000 0.00418873256400 - 0.13105855910000 0.48401916188200 - 0.05510497390000 0.81339226057100 - 2 1 1 3 1 - 0.80338043640000 -0.08355880675800 - 0.16479549470000 0.55575223369100 - 0.04698795200000 0.82713806620200 - 3 2 2 6 1 - 53.43743844200000 0.01887372999500 - 15.62201227190000 0.10933875541900 - 5.56218231000000 0.34499049939900 - 2.09083797810000 0.60799617467400 - 0.74050201190000 0.60598185997700 - 0.24873584310000 0.36303858082100 -# -Fe qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8 - 3 - 1 0 0 5 1 - 1.65721541760000 0.04894009129000 - 0.81313492740000 -0.30589885634100 - 0.41257005900000 0.00331105287500 - 0.10431837050000 0.87355748570300 - 0.01854083950000 0.37538928228700 - 2 1 1 3 1 - 0.88175307660000 -0.13283054574900 - 0.15240267410000 0.62965580175400 - 0.04093119330000 0.76543426721900 - 3 2 2 6 1 - 53.68733176310000 0.02274512763900 - 15.65630298790000 0.12703047384900 - 5.57282844060000 0.37484685734500 - 2.09531652110000 0.60083415488200 - 0.74107906290000 0.59450065010200 - 0.24568777650000 0.35833370868000 -# -Fe qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16 - 3 - 1 0 0 5 1 - 1.65721541760000 0.04894009129000 - 0.81313492740000 -0.30589885634100 - 0.41257005900000 0.00331105287500 - 0.10431837050000 0.87355748570300 - 0.01854083950000 0.37538928228700 - 2 1 1 3 1 - 0.88175307660000 -0.13283054574900 - 0.15240267410000 0.62965580175400 - 0.04093119330000 0.76543426721900 - 3 2 2 6 1 - 53.68733176310000 0.02274512763900 - 15.65630298790000 0.12703047384900 - 5.57282844060000 0.37484685734500 - 2.09531652110000 0.60083415488200 - 0.74107906290000 0.59450065010200 - 0.24568777650000 0.35833370868000 -# -Co qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9 - 3 - 1 0 0 5 1 - 1.49740292200000 0.05892295006200 - 0.83062745450000 -0.33021132177000 - 0.40523112560000 0.00338424910600 - 0.11781959730000 0.83451795312900 - 0.02806798840000 0.43710056245100 - 2 1 1 3 1 - 0.99556202490000 -0.08942537303300 - 0.16362732970000 0.40624306420200 - 0.05687607500000 0.90937873047800 - 3 2 2 6 1 - 59.74289560250000 0.02243799438700 - 18.07064949740000 0.12166144289200 - 6.52613627090000 0.36487987960400 - 2.48012178330000 0.59629026631000 - 0.89328387190000 0.59586938321500 - 0.29629768770000 0.37541350486100 -# -Co qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17 - 3 - 1 0 0 5 1 - 1.49740292200000 0.05892295006200 - 0.83062745450000 -0.33021132177000 - 0.40523112560000 0.00338424910600 - 0.11781959730000 0.83451795312900 - 0.02806798840000 0.43710056245100 - 2 1 1 3 1 - 0.99556202490000 -0.08942537303300 - 0.16362732970000 0.40624306420200 - 0.05687607500000 0.90937873047800 - 3 2 2 6 1 - 59.74289560250000 0.02243799438700 - 18.07064949740000 0.12166144289200 - 6.52613627090000 0.36487987960400 - 2.48012178330000 0.59629026631000 - 0.89328387190000 0.59586938321500 - 0.29629768770000 0.37541350486100 -# -Ni qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10 - 3 - 1 0 0 5 1 - 1.43095100920000 0.15902614465600 - 1.02169758710000 -0.38985443702900 - 0.29037245040000 0.02013607220300 - 0.10100088910000 0.89363965029500 - 0.02266486410000 0.15403544157200 - 2 1 1 3 1 - 1.13938002360000 -0.13527803337700 - 0.16702533520000 0.75051741510200 - 0.06267219450000 0.64685660181700 - 3 2 2 6 1 - 65.29797657710000 0.02370959513700 - 18.49458146470000 0.14455918888900 - 6.45189921090000 0.41628584628100 - 2.36826948690000 0.62777138139300 - 0.80917177980000 0.58513686391000 - 0.23710721300000 0.26222992466500 -# -Ni qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18 - 3 - 1 0 0 5 1 - 1.43095100920000 0.15902614465600 - 1.02169758710000 -0.38985443702900 - 0.29037245040000 0.02013607220300 - 0.10100088910000 0.89363965029500 - 0.02266486410000 0.15403544157200 - 2 1 1 3 1 - 1.13938002360000 -0.13527803337700 - 0.16702533520000 0.75051741510200 - 0.06267219450000 0.64685660181700 - 3 2 2 6 1 - 65.29797657710000 0.02370959513700 - 18.49458146470000 0.14455918888900 - 6.45189921090000 0.41628584628100 - 2.36826948690000 0.62777138139300 - 0.80917177980000 0.58513686391000 - 0.23710721300000 0.26222992466500 -# -Cu qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1 - 3 - 1 0 0 5 1 - 1.45758284430000 0.09603950563500 - 0.93329915600000 -0.42161826960300 - 0.32947329050000 0.02456071632800 - 0.14808673430000 0.70656171305300 - 0.05332268050000 0.55962645126500 - 2 1 1 3 1 - 0.98271710300000 -0.13704211734300 - 0.19070374050000 0.72778375162200 - 0.06989516490000 0.67197490202300 - 3 2 2 6 1 - 68.38796085440001 0.02540448266200 - 20.46231316880000 0.13774672134900 - 7.43998319380000 0.39082510280600 - 2.82899984260000 0.60240473982100 - 1.01101010640000 0.57667329302400 - 0.31217796470000 0.36358305046900 -# -Cu qvSZP-GTH-q11 q-vSZP-GTH-q11 qvSZP-UZH-q11 q-vSZP-UZH-q11 qvSZP-q11 q-vSZP-q11 - 3 - 1 0 0 5 1 - 1.45758284430000 0.09603950563500 - 0.93329915600000 -0.42161826960300 - 0.32947329050000 0.02456071632800 - 0.14808673430000 0.70656171305300 - 0.05332268050000 0.55962645126500 - 2 1 1 3 1 - 0.98271710300000 -0.13704211734300 - 0.19070374050000 0.72778375162200 - 0.06989516490000 0.67197490202300 - 3 2 2 6 1 - 68.38796085440001 0.02540448266200 - 20.46231316880000 0.13774672134900 - 7.43998319380000 0.39082510280600 - 2.82899984260000 0.60240473982100 - 1.01101010640000 0.57667329302400 - 0.31217796470000 0.36358305046900 -# -Cu qvSZP-GTH-q19 q-vSZP-GTH-q19 qvSZP-UZH-q19 q-vSZP-UZH-q19 qvSZP-q19 q-vSZP-q19 - 3 - 1 0 0 5 1 - 1.45758284430000 0.09603950563500 - 0.93329915600000 -0.42161826960300 - 0.32947329050000 0.02456071632800 - 0.14808673430000 0.70656171305300 - 0.05332268050000 0.55962645126500 - 2 1 1 3 1 - 0.98271710300000 -0.13704211734300 - 0.19070374050000 0.72778375162200 - 0.06989516490000 0.67197490202300 - 3 2 2 6 1 - 68.38796085440001 0.02540448266200 - 20.46231316880000 0.13774672134900 - 7.43998319380000 0.39082510280600 - 2.82899984260000 0.60240473982100 - 1.01101010640000 0.57667329302400 - 0.31217796470000 0.36358305046900 -# -Zn qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2 - 3 - 1 0 0 5 1 - 1.82046632240000 0.15774245947000 - 1.13274582070000 -0.41186264340400 - 0.31504600490000 0.01760257304700 - 0.14861727720000 0.71883773322800 - 0.05129314220000 0.53707442888100 - 2 1 1 3 1 - 1.22375302100000 -0.05244651306700 - 0.18364011180000 0.48827098612100 - 0.04740596480000 0.87111469243700 - 3 2 2 2 1 - 0.18950480400000 0.11091506614200 - 0.06265572640000 0.99382988891600 -# -Zn qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12 - 3 - 1 0 0 5 1 - 1.82046632240000 0.15774245947000 - 1.13274582070000 -0.41186264340400 - 0.31504600490000 0.01760257304700 - 0.14861727720000 0.71883773322800 - 0.05129314220000 0.53707442888100 - 2 1 1 3 1 - 1.22375302100000 -0.05244651306700 - 0.18364011180000 0.48827098612100 - 0.04740596480000 0.87111469243700 - 3 2 2 2 1 - 0.18950480400000 0.11091506614200 - 0.06265572640000 0.99382988891600 -# -Zn qvSZP-GTH-q20 q-vSZP-GTH-q20 qvSZP-UZH-q20 q-vSZP-UZH-q20 qvSZP-q20 q-vSZP-q20 - 3 - 1 0 0 5 1 - 1.82046632240000 0.15774245947000 - 1.13274582070000 -0.41186264340400 - 0.31504600490000 0.01760257304700 - 0.14861727720000 0.71883773322800 - 0.05129314220000 0.53707442888100 - 2 1 1 3 1 - 1.22375302100000 -0.05244651306700 - 0.18364011180000 0.48827098612100 - 0.04740596480000 0.87111469243700 - 3 2 2 2 1 - 0.18950480400000 0.11091506614200 - 0.06265572640000 0.99382988891600 -# -Ga qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3 - 3 - 1 0 0 5 1 - 3.21145922940000 0.18847356154000 - 1.74379249290000 -0.50145224301200 - 0.17947099860000 0.23015293940700 - 0.20029249870000 0.58054293159000 - 0.06788946450000 0.56835103029900 - 2 1 1 4 1 - 1.08708963140000 -0.30486043941300 - 0.80201922290000 0.28785022763800 - 0.20221210010000 0.43781968992400 - 0.06909929840000 0.79530891988300 - 3 2 2 2 1 - 0.37473013390000 0.02108853820400 - 0.10460588350000 0.99977761205000 -# -Ga qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13 - 3 - 1 0 0 5 1 - 3.21145922940000 0.18847356154000 - 1.74379249290000 -0.50145224301200 - 0.17947099860000 0.23015293940700 - 0.20029249870000 0.58054293159000 - 0.06788946450000 0.56835103029900 - 2 1 1 4 1 - 1.08708963140000 -0.30486043941300 - 0.80201922290000 0.28785022763800 - 0.20221210010000 0.43781968992400 - 0.06909929840000 0.79530891988300 - 3 2 2 2 1 - 0.37473013390000 0.02108853820400 - 0.10460588350000 0.99977761205000 -# -Ga qvSZP-GTH-q21 q-vSZP-GTH-q21 qvSZP-UZH-q21 q-vSZP-UZH-q21 qvSZP-q21 q-vSZP-q21 - 3 - 1 0 0 5 1 - 3.21145922940000 0.18847356154000 - 1.74379249290000 -0.50145224301200 - 0.17947099860000 0.23015293940700 - 0.20029249870000 0.58054293159000 - 0.06788946450000 0.56835103029900 - 2 1 1 4 1 - 1.08708963140000 -0.30486043941300 - 0.80201922290000 0.28785022763800 - 0.20221210010000 0.43781968992400 - 0.06909929840000 0.79530891988300 - 3 2 2 2 1 - 0.37473013390000 0.02108853820400 - 0.10460588350000 0.99977761205000 -# -Ge qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4 - 3 - 1 0 0 6 1 - 3.22675024770000 0.23628707872200 - 1.90632188170000 -0.56181601553700 - 0.28535273180000 0.23296666731000 - 0.19436434790000 0.70205491571100 - 0.07210499840000 0.13724870288200 - 0.06034009510000 0.25007879142600 - 2 1 1 5 1 - 1.20929997560000 -0.34523794980200 - 0.80405678350000 0.32339440159100 - 0.22902178710000 0.67185107414600 - 0.07971274710000 0.45007706015000 - 0.07370947460000 0.34967641203200 - 3 2 2 2 1 - 0.38376338640000 0.28824605037100 - 0.13769251600000 0.95755637664100 -# -Ge qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14 - 3 - 1 0 0 6 1 - 3.22675024770000 0.23628707872200 - 1.90632188170000 -0.56181601553700 - 0.28535273180000 0.23296666731000 - 0.19436434790000 0.70205491571100 - 0.07210499840000 0.13724870288200 - 0.06034009510000 0.25007879142600 - 2 1 1 5 1 - 1.20929997560000 -0.34523794980200 - 0.80405678350000 0.32339440159100 - 0.22902178710000 0.67185107414600 - 0.07971274710000 0.45007706015000 - 0.07370947460000 0.34967641203200 - 3 2 2 2 1 - 0.38376338640000 0.28824605037100 - 0.13769251600000 0.95755637664100 -# -Ge qvSZP-GTH-q22 q-vSZP-GTH-q22 qvSZP-UZH-q22 q-vSZP-UZH-q22 qvSZP-q22 q-vSZP-q22 - 3 - 1 0 0 6 1 - 3.22675024770000 0.23628707872200 - 1.90632188170000 -0.56181601553700 - 0.28535273180000 0.23296666731000 - 0.19436434790000 0.70205491571100 - 0.07210499840000 0.13724870288200 - 0.06034009510000 0.25007879142600 - 2 1 1 5 1 - 1.20929997560000 -0.34523794980200 - 0.80405678350000 0.32339440159100 - 0.22902178710000 0.67185107414600 - 0.07971274710000 0.45007706015000 - 0.07370947460000 0.34967641203200 - 3 2 2 2 1 - 0.38376338640000 0.28824605037100 - 0.13769251600000 0.95755637664100 -# -As qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5 - 3 - 1 0 0 6 1 - 3.41992692060000 0.18104175281600 - 1.88408968040000 -0.54521317081900 - 0.36444200760000 0.34699625388600 - 0.22155504650000 0.68744766410800 - 0.12796428770000 0.09517998368200 - 0.07069253170000 0.26060806148500 - 2 1 1 5 1 - 1.34213397640000 -0.44366721323600 - 0.96079644550000 0.40255101106500 - 0.33348292270000 0.47987429433400 - 0.17020277670000 0.55188841191000 - 0.06597501130000 0.32596308046600 - 3 2 2 2 1 - 0.28613829570000 0.92321010788800 - 0.08028413150000 0.38429558505600 -# -As qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15 - 3 - 1 0 0 6 1 - 3.41992692060000 0.18104175281600 - 1.88408968040000 -0.54521317081900 - 0.36444200760000 0.34699625388600 - 0.22155504650000 0.68744766410800 - 0.12796428770000 0.09517998368200 - 0.07069253170000 0.26060806148500 - 2 1 1 5 1 - 1.34213397640000 -0.44366721323600 - 0.96079644550000 0.40255101106500 - 0.33348292270000 0.47987429433400 - 0.17020277670000 0.55188841191000 - 0.06597501130000 0.32596308046600 - 3 2 2 2 1 - 0.28613829570000 0.92321010788800 - 0.08028413150000 0.38429558505600 -# -As qvSZP-GTH-q23 q-vSZP-GTH-q23 qvSZP-UZH-q23 q-vSZP-UZH-q23 qvSZP-q23 q-vSZP-q23 - 3 - 1 0 0 6 1 - 3.41992692060000 0.18104175281600 - 1.88408968040000 -0.54521317081900 - 0.36444200760000 0.34699625388600 - 0.22155504650000 0.68744766410800 - 0.12796428770000 0.09517998368200 - 0.07069253170000 0.26060806148500 - 2 1 1 5 1 - 1.34213397640000 -0.44366721323600 - 0.96079644550000 0.40255101106500 - 0.33348292270000 0.47987429433400 - 0.17020277670000 0.55188841191000 - 0.06597501130000 0.32596308046600 - 3 2 2 2 1 - 0.28613829570000 0.92321010788800 - 0.08028413150000 0.38429558505600 -# -Se qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6 - 3 - 1 0 0 6 1 - 3.70053595760000 0.23070379028500 - 2.18818255460000 -0.58722903290600 - 0.35689049230000 0.67542395295100 - 0.18960101000000 0.33887197410200 - 0.12925091700000 0.14808520858600 - 0.06875528530000 0.09474631395000 - 2 1 1 5 1 - 1.46204974300000 -0.36768889971900 - 1.03007925240000 0.36964854218300 - 0.36828205950000 0.57338550609100 - 0.18510167860000 0.55889309680700 - 0.08024330620000 0.29501253538300 - 3 2 2 2 1 - 0.31539791360000 0.95558890318300 - 0.11127998940000 0.29470298287200 -# -Se qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16 - 3 - 1 0 0 6 1 - 3.70053595760000 0.23070379028500 - 2.18818255460000 -0.58722903290600 - 0.35689049230000 0.67542395295100 - 0.18960101000000 0.33887197410200 - 0.12925091700000 0.14808520858600 - 0.06875528530000 0.09474631395000 - 2 1 1 5 1 - 1.46204974300000 -0.36768889971900 - 1.03007925240000 0.36964854218300 - 0.36828205950000 0.57338550609100 - 0.18510167860000 0.55889309680700 - 0.08024330620000 0.29501253538300 - 3 2 2 2 1 - 0.31539791360000 0.95558890318300 - 0.11127998940000 0.29470298287200 -# -Se qvSZP-GTH-q24 q-vSZP-GTH-q24 qvSZP-UZH-q24 q-vSZP-UZH-q24 qvSZP-q24 q-vSZP-q24 - 3 - 1 0 0 6 1 - 3.70053595760000 0.23070379028500 - 2.18818255460000 -0.58722903290600 - 0.35689049230000 0.67542395295100 - 0.18960101000000 0.33887197410200 - 0.12925091700000 0.14808520858600 - 0.06875528530000 0.09474631395000 - 2 1 1 5 1 - 1.46204974300000 -0.36768889971900 - 1.03007925240000 0.36964854218300 - 0.36828205950000 0.57338550609100 - 0.18510167860000 0.55889309680700 - 0.08024330620000 0.29501253538300 - 3 2 2 2 1 - 0.31539791360000 0.95558890318300 - 0.11127998940000 0.29470298287200 -# -Br qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7 - 3 - 1 0 0 6 1 - 4.60189818170000 0.14010688443400 - 2.26959130830000 -0.53075749474900 - 0.42951414190000 0.69494803351600 - 0.24344077900000 0.38332362401300 - 0.14234781570000 0.25208790864900 - 0.07666277770000 0.07230808392800 - 2 1 1 5 1 - 1.76797755630000 -0.39877879755900 - 1.31867159210000 0.35167293915300 - 0.46875699250000 0.55209836952400 - 0.20873381130000 0.57721110440300 - 0.09013065570000 0.28163157814400 - 3 2 2 2 1 - 0.45244375370000 0.72095570451600 - 0.18097419520000 0.69298114846300 -# -Br qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17 - 3 - 1 0 0 6 1 - 4.60189818170000 0.14010688443400 - 2.26959130830000 -0.53075749474900 - 0.42951414190000 0.69494803351600 - 0.24344077900000 0.38332362401300 - 0.14234781570000 0.25208790864900 - 0.07666277770000 0.07230808392800 - 2 1 1 5 1 - 1.76797755630000 -0.39877879755900 - 1.31867159210000 0.35167293915300 - 0.46875699250000 0.55209836952400 - 0.20873381130000 0.57721110440300 - 0.09013065570000 0.28163157814400 - 3 2 2 2 1 - 0.45244375370000 0.72095570451600 - 0.18097419520000 0.69298114846300 -# -Br qvSZP-GTH-q25 q-vSZP-GTH-q25 qvSZP-UZH-q25 q-vSZP-UZH-q25 qvSZP-q25 q-vSZP-q25 - 3 - 1 0 0 6 1 - 4.60189818170000 0.14010688443400 - 2.26959130830000 -0.53075749474900 - 0.42951414190000 0.69494803351600 - 0.24344077900000 0.38332362401300 - 0.14234781570000 0.25208790864900 - 0.07666277770000 0.07230808392800 - 2 1 1 5 1 - 1.76797755630000 -0.39877879755900 - 1.31867159210000 0.35167293915300 - 0.46875699250000 0.55209836952400 - 0.20873381130000 0.57721110440300 - 0.09013065570000 0.28163157814400 - 3 2 2 2 1 - 0.45244375370000 0.72095570451600 - 0.18097419520000 0.69298114846300 -# -Kr qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8 - 3 - 1 0 0 6 1 - 4.15491294770000 0.29041619810100 - 2.81685503500000 -0.61209991972800 - 0.46216168220000 0.66728574221500 - 0.22023126560000 0.28668774594100 - 0.16748834600000 0.11264911356000 - 0.06846113740000 0.02902019859500 - 2 1 1 5 1 - 2.07873781570000 -0.34954703015600 - 1.48416754970000 0.29439732877800 - 0.56308221220000 0.55384647890100 - 0.25193559940000 0.63198515337500 - 0.10377806490000 0.29154061507700 - 3 2 2 2 1 - 0.48830894800000 0.60058612081600 - 0.17378947560000 0.79956007371700 -# -Kr qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18 - 3 - 1 0 0 6 1 - 4.15491294770000 0.29041619810100 - 2.81685503500000 -0.61209991972800 - 0.46216168220000 0.66728574221500 - 0.22023126560000 0.28668774594100 - 0.16748834600000 0.11264911356000 - 0.06846113740000 0.02902019859500 - 2 1 1 5 1 - 2.07873781570000 -0.34954703015600 - 1.48416754970000 0.29439732877800 - 0.56308221220000 0.55384647890100 - 0.25193559940000 0.63198515337500 - 0.10377806490000 0.29154061507700 - 3 2 2 2 1 - 0.48830894800000 0.60058612081600 - 0.17378947560000 0.79956007371700 -# -Kr qvSZP-GTH-q26 q-vSZP-GTH-q26 qvSZP-UZH-q26 q-vSZP-UZH-q26 qvSZP-q26 q-vSZP-q26 - 3 - 1 0 0 6 1 - 4.15491294770000 0.29041619810100 - 2.81685503500000 -0.61209991972800 - 0.46216168220000 0.66728574221500 - 0.22023126560000 0.28668774594100 - 0.16748834600000 0.11264911356000 - 0.06846113740000 0.02902019859500 - 2 1 1 5 1 - 2.07873781570000 -0.34954703015600 - 1.48416754970000 0.29439732877800 - 0.56308221220000 0.55384647890100 - 0.25193559940000 0.63198515337500 - 0.10377806490000 0.29154061507700 - 3 2 2 2 1 - 0.48830894800000 0.60058612081600 - 0.17378947560000 0.79956007371700 -# -Rb qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1 - 3 - 1 0 0 4 1 - 0.55706135980000 0.26035713530800 - 0.34839237680000 -0.53010596325500 - 0.03080450420000 0.59276278417700 - 0.01667366000000 0.54757110178500 - 2 1 1 3 1 - 0.16369205770000 -0.16102478576800 - 0.07495790660000 0.15587982177600 - 0.02242424360000 0.97456272221500 - 3 2 2 2 1 - 0.34446611070000 0.35637524454000 - 0.09094650590000 0.93434291621400 -# -Rb qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9 - 3 - 1 0 0 4 1 - 0.55706135980000 0.26035713530800 - 0.34839237680000 -0.53010596325500 - 0.03080450420000 0.59276278417700 - 0.01667366000000 0.54757110178500 - 2 1 1 3 1 - 0.16369205770000 -0.16102478576800 - 0.07495790660000 0.15587982177600 - 0.02242424360000 0.97456272221500 - 3 2 2 2 1 - 0.34446611070000 0.35637524454000 - 0.09094650590000 0.93434291621400 -# -Sr qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2 - 3 - 1 0 0 4 1 - 0.63477289470000 0.22165738891000 - 0.38220665460000 -0.54098373321700 - 0.05409543430000 0.71393356550000 - 0.02854686190000 0.38536147496600 - 2 1 1 3 1 - 0.19525976660000 -0.25551374704500 - 0.10426984030000 0.47191413099200 - 0.03420879880000 0.84380671841400 - 3 2 2 3 1 - 0.80769585700000 0.17459541116100 - 0.27508380600000 0.46328451439200 - 0.08701091860000 0.86884054988600 -# -Sr qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10 - 3 - 1 0 0 4 1 - 0.63477289470000 0.22165738891000 - 0.38220665460000 -0.54098373321700 - 0.05409543430000 0.71393356550000 - 0.02854686190000 0.38536147496600 - 2 1 1 3 1 - 0.19525976660000 -0.25551374704500 - 0.10426984030000 0.47191413099200 - 0.03420879880000 0.84380671841400 - 3 2 2 3 1 - 0.80769585700000 0.17459541116100 - 0.27508380600000 0.46328451439200 - 0.08701091860000 0.86884054988600 -# -Y qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3 - 3 - 1 0 0 5 1 - 0.96128069650000 0.03555431025800 - 0.32189927790000 -0.42490072030100 - 0.10166671620000 0.41508084910500 - 0.02831812420000 0.03862579416200 - 0.03590720140000 0.80275226916000 - 2 1 1 2 1 - 0.33790830420000 -0.16838636323800 - 0.07472540920000 0.98572107245200 - 3 2 2 6 1 - 8.54313738530000 -0.01102726348900 - 2.04798093870000 0.04228799850100 - 0.92803721460000 0.28711408171100 - 0.38333391400000 0.57406434496700 - 0.15750313260000 0.48200200878900 - 0.07000546140000 0.59479393077500 -# -Y qvSZP-GTH-q11 q-vSZP-GTH-q11 qvSZP-UZH-q11 q-vSZP-UZH-q11 qvSZP-q11 q-vSZP-q11 - 3 - 1 0 0 5 1 - 0.96128069650000 0.03555431025800 - 0.32189927790000 -0.42490072030100 - 0.10166671620000 0.41508084910500 - 0.02831812420000 0.03862579416200 - 0.03590720140000 0.80275226916000 - 2 1 1 2 1 - 0.33790830420000 -0.16838636323800 - 0.07472540920000 0.98572107245200 - 3 2 2 6 1 - 8.54313738530000 -0.01102726348900 - 2.04798093870000 0.04228799850100 - 0.92803721460000 0.28711408171100 - 0.38333391400000 0.57406434496700 - 0.15750313260000 0.48200200878900 - 0.07000546140000 0.59479393077500 -# -Zr qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4 - 3 - 1 0 0 5 1 - 0.50978798630000 0.11893094153300 - 0.34071631260000 -0.54695198679700 - 0.32247151620000 0.05671300939400 - 0.15647674090000 0.27752734611400 - 0.04848229880000 0.77875616338500 - 2 1 1 3 1 - 0.32159974080000 -0.14834285834800 - 0.13670384850000 0.21627570640100 - 0.05888689840000 0.96499700268900 - 3 2 2 6 1 - 9.94456667260000 -0.01218753919600 - 2.28206493810000 0.06870873574200 - 0.93519626650000 0.43976349430100 - 0.37798626490000 0.67628300267700 - 0.15569267000000 0.46881489933200 - 0.06333566170000 0.35297667494600 -# -Zr qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12 - 3 - 1 0 0 5 1 - 0.50978798630000 0.11893094153300 - 0.34071631260000 -0.54695198679700 - 0.32247151620000 0.05671300939400 - 0.15647674090000 0.27752734611400 - 0.04848229880000 0.77875616338500 - 2 1 1 3 1 - 0.32159974080000 -0.14834285834800 - 0.13670384850000 0.21627570640100 - 0.05888689840000 0.96499700268900 - 3 2 2 6 1 - 9.94456667260000 -0.01218753919600 - 2.28206493810000 0.06870873574200 - 0.93519626650000 0.43976349430100 - 0.37798626490000 0.67628300267700 - 0.15569267000000 0.46881489933200 - 0.06333566170000 0.35297667494600 -# -Nb qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5 - 3 - 1 0 0 5 1 - 0.76521060680000 0.09109531476700 - 0.42621515860000 -0.47477191139600 - 0.22015786000000 0.06299745401600 - 0.11076633180000 0.40528840967000 - 0.04760795280000 0.77334720633900 - 2 1 1 3 1 - 0.37595766250000 -0.17759068918300 - 0.13216966390000 0.31941120013500 - 0.06047005510000 0.93082653182200 - 3 2 2 6 1 - 10.18659339070000 -0.01572988800200 - 1.87244782400000 0.17400982339000 - 0.89791175770000 0.50603487141200 - 0.39383492960000 0.69967338717500 - 0.16252578960000 0.41462867442900 - 0.07368495750000 0.22790803961900 -# -Nb qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13 - 3 - 1 0 0 5 1 - 0.76521060680000 0.09109531476700 - 0.42621515860000 -0.47477191139600 - 0.22015786000000 0.06299745401600 - 0.11076633180000 0.40528840967000 - 0.04760795280000 0.77334720633900 - 2 1 1 3 1 - 0.37595766250000 -0.17759068918300 - 0.13216966390000 0.31941120013500 - 0.06047005510000 0.93082653182200 - 3 2 2 6 1 - 10.18659339070000 -0.01572988800200 - 1.87244782400000 0.17400982339000 - 0.89791175770000 0.50603487141200 - 0.39383492960000 0.69967338717500 - 0.16252578960000 0.41462867442900 - 0.07368495750000 0.22790803961900 -# -Mo qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6 - 3 - 1 0 0 5 1 - 0.72095076280000 0.15871837111200 - 0.46310581080000 -0.57809422954200 - 0.12945408500000 0.62270095704500 - 0.04561078390000 0.28411478872100 - 0.03617012690000 0.41489498113000 - 2 1 1 3 1 - 0.32712469270000 -0.39617007793800 - 0.21026617670000 0.49978139824800 - 0.06151972680000 0.77023880927400 - 3 2 2 6 1 - 11.44131051950000 -0.01790724800200 - 3.26683591460000 0.05758477570600 - 1.30996535060000 0.48775279964900 - 0.55602994720000 0.68555839226900 - 0.24248540110000 0.46960571994700 - 0.11005528280000 0.26065434792600 -# -Mo qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14 - 3 - 1 0 0 5 1 - 0.72095076280000 0.15871837111200 - 0.46310581080000 -0.57809422954200 - 0.12945408500000 0.62270095704500 - 0.04561078390000 0.28411478872100 - 0.03617012690000 0.41489498113000 - 2 1 1 3 1 - 0.32712469270000 -0.39617007793800 - 0.21026617670000 0.49978139824800 - 0.06151972680000 0.77023880927400 - 3 2 2 6 1 - 11.44131051950000 -0.01790724800200 - 3.26683591460000 0.05758477570600 - 1.30996535060000 0.48775279964900 - 0.55602994720000 0.68555839226900 - 0.24248540110000 0.46960571994700 - 0.11005528280000 0.26065434792600 -# -Tc qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7 - 3 - 1 0 0 5 1 - 0.97991539960000 0.05327958807500 - 0.45747736390000 -0.48812242882400 - 0.11361853340000 0.63266794967500 - 0.32784162910000 0.07981371300200 - 0.04804759800000 0.59351395657100 - 2 1 1 2 1 - 0.51009520750000 -0.13893625948900 - 0.10214507120000 0.99030132575900 - 3 2 2 6 1 - 13.29333231570000 -0.01831640116300 - 4.52034802480000 0.03830080756400 - 1.64218504070000 0.42409271769000 - 0.76706977160000 0.64684947117900 - 0.34654460030000 0.56451244885300 - 0.14094027820000 0.28505154115700 -# -Tc qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15 - 3 - 1 0 0 5 1 - 0.97991539960000 0.05327958807500 - 0.45747736390000 -0.48812242882400 - 0.11361853340000 0.63266794967500 - 0.32784162910000 0.07981371300200 - 0.04804759800000 0.59351395657100 - 2 1 1 2 1 - 0.51009520750000 -0.13893625948900 - 0.10214507120000 0.99030132575900 - 3 2 2 6 1 - 13.29333231570000 -0.01831640116300 - 4.52034802480000 0.03830080756400 - 1.64218504070000 0.42409271769000 - 0.76706977160000 0.64684947117900 - 0.34654460030000 0.56451244885300 - 0.14094027820000 0.28505154115700 -# -Ru qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8 - 3 - 1 0 0 5 1 - 1.04905282100000 0.11585923860300 - 0.60009981770000 -0.44380370917200 - 0.11696048820000 0.58211573855500 - 0.08308875610000 0.04354404044300 - 0.03909443650000 0.66997021428100 - 2 1 1 3 1 - 0.52817216820000 -0.14035630645100 - 0.13499468250000 0.47571229238100 - 0.04189144200000 0.86833053736300 - 3 2 2 6 1 - 14.15704444630000 -0.01866875768500 - 3.86245224000000 0.05273599539800 - 1.72058437200000 0.45273210901200 - 0.80929938080000 0.63488236647600 - 0.35417392760000 0.55922736160500 - 0.13582710500000 0.27584990214800 -# -Ru qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16 - 3 - 1 0 0 5 1 - 1.04905282100000 0.11585923860300 - 0.60009981770000 -0.44380370917200 - 0.11696048820000 0.58211573855500 - 0.08308875610000 0.04354404044300 - 0.03909443650000 0.66997021428100 - 2 1 1 3 1 - 0.52817216820000 -0.14035630645100 - 0.13499468250000 0.47571229238100 - 0.04189144200000 0.86833053736300 - 3 2 2 6 1 - 14.15704444630000 -0.01866875768500 - 3.86245224000000 0.05273599539800 - 1.72058437200000 0.45273210901200 - 0.80929938080000 0.63488236647600 - 0.35417392760000 0.55922736160500 - 0.13582710500000 0.27584990214800 -# -Rh qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9 - 3 - 1 0 0 5 1 - 1.06384391710000 0.19867424346300 - 0.70143099050000 -0.53014328894400 - 0.13565985550000 0.53244565058700 - 0.07075131450000 0.11491517152500 - 0.04631147450000 0.61868632657900 - 2 1 1 3 1 - 0.51903475030000 -0.19040531789100 - 0.14222182680000 0.55824411447300 - 0.04822432120000 0.80753286222600 - 3 2 2 6 1 - 17.29247754120000 -0.01769077582200 - 5.22100687790000 0.05034947341600 - 1.80651584740000 0.54170902167900 - 0.79134788870000 0.66987979190300 - 0.33822337750000 0.47596965909400 - 0.13169721920000 0.16857417011800 -# -Rh qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17 - 3 - 1 0 0 5 1 - 1.06384391710000 0.19867424346300 - 0.70143099050000 -0.53014328894400 - 0.13565985550000 0.53244565058700 - 0.07075131450000 0.11491517152500 - 0.04631147450000 0.61868632657900 - 2 1 1 3 1 - 0.51903475030000 -0.19040531789100 - 0.14222182680000 0.55824411447300 - 0.04822432120000 0.80753286222600 - 3 2 2 6 1 - 17.29247754120000 -0.01769077582200 - 5.22100687790000 0.05034947341600 - 1.80651584740000 0.54170902167900 - 0.79134788870000 0.66987979190300 - 0.33822337750000 0.47596965909400 - 0.13169721920000 0.16857417011800 -# -Pd qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10 - 3 - 1 0 0 5 1 - 1.03071434890000 0.16026553617600 - 0.65585016060000 -0.53458201277600 - 0.14754637870000 0.47897268023300 - 0.06792380160000 0.65867393692100 - 0.02379632540000 0.15896806579400 - 2 1 1 3 1 - 0.62190428130000 -0.19806575732000 - 0.13467043370000 0.79194053328400 - 0.05213313750000 0.57758129083200 - 3 2 2 6 1 - 18.21226873550000 -0.01603495817900 - 3.48154730370000 0.12487456369300 - 1.75476538310000 0.55163018966400 - 0.81459760290000 0.62738743853400 - 0.36258092860000 0.49546818104800 - 0.13683858980000 0.20186540280500 -# -Pd qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18 - 3 - 1 0 0 5 1 - 1.03071434890000 0.16026553617600 - 0.65585016060000 -0.53458201277600 - 0.14754637870000 0.47897268023300 - 0.06792380160000 0.65867393692100 - 0.02379632540000 0.15896806579400 - 2 1 1 3 1 - 0.62190428130000 -0.19806575732000 - 0.13467043370000 0.79194053328400 - 0.05213313750000 0.57758129083200 - 3 2 2 6 1 - 18.21226873550000 -0.01603495817900 - 3.48154730370000 0.12487456369300 - 1.75476538310000 0.55163018966400 - 0.81459760290000 0.62738743853400 - 0.36258092860000 0.49546818104800 - 0.13683858980000 0.20186540280500 -# -Ag qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1 - 3 - 1 0 0 5 1 - 1.41482684030000 0.05701984049200 - 0.65891369610000 -0.39389323872400 - 0.13052178940000 0.62295473519200 - 0.07371454290000 0.07688717599000 - 0.04169805040000 0.66903857463400 - 2 1 1 3 1 - 0.57363213080000 -0.24033613996000 - 0.16107386470000 0.67087560059200 - 0.07423280990000 0.70154434525500 - 3 2 2 6 1 - 17.55856777820000 -0.01966728013800 - 4.49028654100000 0.05098646148600 - 2.29732095920000 0.46018866841300 - 1.06773580960000 0.67531367333700 - 0.44200185940000 0.53651563731300 - 0.16825425090000 0.20332826125300 -# -Ag qvSZP-GTH-q11 q-vSZP-GTH-q11 qvSZP-UZH-q11 q-vSZP-UZH-q11 qvSZP-q11 q-vSZP-q11 - 3 - 1 0 0 5 1 - 1.41482684030000 0.05701984049200 - 0.65891369610000 -0.39389323872400 - 0.13052178940000 0.62295473519200 - 0.07371454290000 0.07688717599000 - 0.04169805040000 0.66903857463400 - 2 1 1 3 1 - 0.57363213080000 -0.24033613996000 - 0.16107386470000 0.67087560059200 - 0.07423280990000 0.70154434525500 - 3 2 2 6 1 - 17.55856777820000 -0.01966728013800 - 4.49028654100000 0.05098646148600 - 2.29732095920000 0.46018866841300 - 1.06773580960000 0.67531367333700 - 0.44200185940000 0.53651563731300 - 0.16825425090000 0.20332826125300 -# -Ag qvSZP-GTH-q19 q-vSZP-GTH-q19 qvSZP-UZH-q19 q-vSZP-UZH-q19 qvSZP-q19 q-vSZP-q19 - 3 - 1 0 0 5 1 - 1.41482684030000 0.05701984049200 - 0.65891369610000 -0.39389323872400 - 0.13052178940000 0.62295473519200 - 0.07371454290000 0.07688717599000 - 0.04169805040000 0.66903857463400 - 2 1 1 3 1 - 0.57363213080000 -0.24033613996000 - 0.16107386470000 0.67087560059200 - 0.07423280990000 0.70154434525500 - 3 2 2 6 1 - 17.55856777820000 -0.01966728013800 - 4.49028654100000 0.05098646148600 - 2.29732095920000 0.46018866841300 - 1.06773580960000 0.67531367333700 - 0.44200185940000 0.53651563731300 - 0.16825425090000 0.20332826125300 -# -Cd qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2 - 3 - 1 0 0 5 1 - 1.61100732080000 0.12007364978800 - 0.79787542220000 -0.44116059128200 - 0.21825509210000 0.04027521194100 - 0.12810622230000 0.71529941859400 - 0.04591954020000 0.52695758879500 - 2 1 1 3 1 - 0.75536532170000 -0.10563619387100 - 0.16139807770000 0.44357135393000 - 0.04430422340000 0.88999182497200 - 3 2 2 2 1 - 0.09561112970000 0.06660063233400 - 0.04704583280000 0.99777971304900 -# -Cd qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12 - 3 - 1 0 0 5 1 - 1.61100732080000 0.12007364978800 - 0.79787542220000 -0.44116059128200 - 0.21825509210000 0.04027521194100 - 0.12810622230000 0.71529941859400 - 0.04591954020000 0.52695758879500 - 2 1 1 3 1 - 0.75536532170000 -0.10563619387100 - 0.16139807770000 0.44357135393000 - 0.04430422340000 0.88999182497200 - 3 2 2 2 1 - 0.09561112970000 0.06660063233400 - 0.04704583280000 0.99777971304900 -# -Cd qvSZP-GTH-q20 q-vSZP-GTH-q20 qvSZP-UZH-q20 q-vSZP-UZH-q20 qvSZP-q20 q-vSZP-q20 - 3 - 1 0 0 5 1 - 1.61100732080000 0.12007364978800 - 0.79787542220000 -0.44116059128200 - 0.21825509210000 0.04027521194100 - 0.12810622230000 0.71529941859400 - 0.04591954020000 0.52695758879500 - 2 1 1 3 1 - 0.75536532170000 -0.10563619387100 - 0.16139807770000 0.44357135393000 - 0.04430422340000 0.88999182497200 - 3 2 2 2 1 - 0.09561112970000 0.06660063233400 - 0.04704583280000 0.99777971304900 -# -In qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3 - 3 - 1 0 0 5 1 - 1.33129621510000 0.37007622395700 - 0.95316690450000 -0.69858983734800 - 0.31933246930000 0.16533505175100 - 0.14377391730000 0.44494351698000 - 0.06123043300000 0.38691784008300 - 2 1 1 4 1 - 1.44278430030000 0.24808283727800 - 1.20932969300000 -0.36256192547100 - 0.19218678270000 0.39525021499800 - 0.06112387380000 0.80670999968400 - 3 2 2 2 1 - 0.10366810140000 0.26898218613700 - 0.08021565660000 0.96314515185500 -# -In qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13 - 3 - 1 0 0 5 1 - 1.33129621510000 0.37007622395700 - 0.95316690450000 -0.69858983734800 - 0.31933246930000 0.16533505175100 - 0.14377391730000 0.44494351698000 - 0.06123043300000 0.38691784008300 - 2 1 1 4 1 - 1.44278430030000 0.24808283727800 - 1.20932969300000 -0.36256192547100 - 0.19218678270000 0.39525021499800 - 0.06112387380000 0.80670999968400 - 3 2 2 2 1 - 0.10366810140000 0.26898218613700 - 0.08021565660000 0.96314515185500 -# -In qvSZP-GTH-q21 q-vSZP-GTH-q21 qvSZP-UZH-q21 q-vSZP-UZH-q21 qvSZP-q21 q-vSZP-q21 - 3 - 1 0 0 5 1 - 1.33129621510000 0.37007622395700 - 0.95316690450000 -0.69858983734800 - 0.31933246930000 0.16533505175100 - 0.14377391730000 0.44494351698000 - 0.06123043300000 0.38691784008300 - 2 1 1 4 1 - 1.44278430030000 0.24808283727800 - 1.20932969300000 -0.36256192547100 - 0.19218678270000 0.39525021499800 - 0.06112387380000 0.80670999968400 - 3 2 2 2 1 - 0.10366810140000 0.26898218613700 - 0.08021565660000 0.96314515185500 -# -Sn qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4 - 3 - 1 0 0 6 1 - 2.27273274620000 0.21727954957600 - 1.20114512350000 -0.63399592493600 - 0.42135171330000 0.12154961760600 - 0.18088634450000 0.55182759671000 - 0.13353725260000 0.36162940608300 - 0.04881792940000 0.31745067510700 - 2 1 1 5 1 - 2.31081810350000 0.12615499450400 - 1.60148288420000 -0.27817392706800 - 0.21808519010000 0.73648206240200 - 0.08056280990000 0.49048283406200 - 0.05932887950000 0.35174556843200 - 3 2 2 2 1 - 0.19299553270000 0.56360947513500 - 0.08905280380000 0.82604137882900 -# -Sn qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14 - 3 - 1 0 0 6 1 - 2.27273274620000 0.21727954957600 - 1.20114512350000 -0.63399592493600 - 0.42135171330000 0.12154961760600 - 0.18088634450000 0.55182759671000 - 0.13353725260000 0.36162940608300 - 0.04881792940000 0.31745067510700 - 2 1 1 5 1 - 2.31081810350000 0.12615499450400 - 1.60148288420000 -0.27817392706800 - 0.21808519010000 0.73648206240200 - 0.08056280990000 0.49048283406200 - 0.05932887950000 0.35174556843200 - 3 2 2 2 1 - 0.19299553270000 0.56360947513500 - 0.08905280380000 0.82604137882900 -# -Sn qvSZP-GTH-q22 q-vSZP-GTH-q22 qvSZP-UZH-q22 q-vSZP-UZH-q22 qvSZP-q22 q-vSZP-q22 - 3 - 1 0 0 6 1 - 2.27273274620000 0.21727954957600 - 1.20114512350000 -0.63399592493600 - 0.42135171330000 0.12154961760600 - 0.18088634450000 0.55182759671000 - 0.13353725260000 0.36162940608300 - 0.04881792940000 0.31745067510700 - 2 1 1 5 1 - 2.31081810350000 0.12615499450400 - 1.60148288420000 -0.27817392706800 - 0.21808519010000 0.73648206240200 - 0.08056280990000 0.49048283406200 - 0.05932887950000 0.35174556843200 - 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0.98888744880000 0.37289063263300 - 0.39876526420000 0.64633394349200 - 0.16334442200000 0.50249966321500 - 0.06243936380000 0.43643891054700 -# -Ta qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5 - 3 - 1 0 0 5 1 - 0.66073582200000 0.20368163846700 - 0.44029495130000 -0.72991494572600 - 0.25777292080000 0.43102024890100 - 0.09641947140000 0.31097898445700 - 0.03929736320000 0.37848590254000 - 2 1 1 3 1 - 0.37414850440000 -0.22340185610300 - 0.15390673610000 0.40557317065400 - 0.06394804930000 0.88634192834100 - 3 2 2 5 1 - 6.08166686910000 -0.02218406313400 - 1.07277260600000 0.39847195773700 - 0.43994629630000 0.65392477984600 - 0.18009868020000 0.51507781527900 - 0.06982970150000 0.38445440919600 -# -Ta qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13 - 3 - 1 0 0 5 1 - 0.66073582200000 0.20368163846700 - 0.44029495130000 -0.72991494572600 - 0.25777292080000 0.43102024890100 - 0.09641947140000 0.31097898445700 - 0.03929736320000 0.37848590254000 - 2 1 1 3 1 - 0.37414850440000 -0.22340185610300 - 0.15390673610000 0.40557317065400 - 0.06394804930000 0.88634192834100 - 3 2 2 5 1 - 6.08166686910000 -0.02218406313400 - 1.07277260600000 0.39847195773700 - 0.43994629630000 0.65392477984600 - 0.18009868020000 0.51507781527900 - 0.06982970150000 0.38445440919600 -# -W qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6 - 3 - 1 0 0 5 1 - 1.10033566440000 0.13884481398400 - 0.58696604750000 -0.54373542690800 - 0.14348234070000 0.57896009572600 - 0.06599329440000 0.25089879181800 - 0.03808471470000 0.53565745302000 - 2 1 1 3 1 - 0.45369635530000 -0.19191770247600 - 0.14873487780000 0.38860804062200 - 0.06405121780000 0.90119442199800 - 3 2 2 5 1 - 7.41797246760000 -0.01743730706400 - 1.10420849860000 0.48556664758200 - 0.44705307790000 0.71273972838200 - 0.18058802040000 0.44147717911200 - 0.08282956170000 0.24702419110000 -# -W qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14 - 3 - 1 0 0 5 1 - 1.10033566440000 0.13884481398400 - 0.58696604750000 -0.54373542690800 - 0.14348234070000 0.57896009572600 - 0.06599329440000 0.25089879181800 - 0.03808471470000 0.53565745302000 - 2 1 1 3 1 - 0.45369635530000 -0.19191770247600 - 0.14873487780000 0.38860804062200 - 0.06405121780000 0.90119442199800 - 3 2 2 5 1 - 7.41797246760000 -0.01743730706400 - 1.10420849860000 0.48556664758200 - 0.44705307790000 0.71273972838200 - 0.18058802040000 0.44147717911200 - 0.08282956170000 0.24702419110000 -# -Re qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7 - 3 - 1 0 0 5 1 - 1.02582844750000 0.18683295116800 - 0.63703380640000 -0.56599184453800 - 0.13887562760000 0.62681878466300 - 0.05428069950000 0.18096955608200 - 0.04818640540000 0.46807575374000 - 2 1 1 3 1 - 0.40994598520000 -0.27450066235400 - 0.22605275390000 0.29141752669600 - 0.08984412260000 0.91636521731300 - 3 2 2 5 1 - 6.98277309320000 -0.02404191768800 - 1.57956595960000 0.03799392861100 - 1.12451380530000 0.52578734455000 - 0.45102186720000 0.71408360402800 - 0.16125058190000 0.46001165458200 -# -Re qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15 - 3 - 1 0 0 5 1 - 1.02582844750000 0.18683295116800 - 0.63703380640000 -0.56599184453800 - 0.13887562760000 0.62681878466300 - 0.05428069950000 0.18096955608200 - 0.04818640540000 0.46807575374000 - 2 1 1 3 1 - 0.40994598520000 -0.27450066235400 - 0.22605275390000 0.29141752669600 - 0.08984412260000 0.91636521731300 - 3 2 2 5 1 - 6.98277309320000 -0.02404191768800 - 1.57956595960000 0.03799392861100 - 1.12451380530000 0.52578734455000 - 0.45102186720000 0.71408360402800 - 0.16125058190000 0.46001165458200 -# -Os qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8 - 3 - 1 0 0 5 1 - 1.00310843760000 0.20325607409700 - 0.66276656110000 -0.56897652938100 - 0.14145988060000 0.66747720809100 - 0.05727144150000 0.32812363306900 - 0.02495725010000 0.28594009067900 - 2 1 1 3 1 - 0.50800638200000 -0.30261805219900 - 0.14736022710000 0.76679612638300 - 0.05681064580000 0.56607951300800 - 3 2 2 5 1 - 6.82027610380000 -0.03027782885600 - 1.29491059390000 0.52923351609400 - 0.55316474350000 0.68393140023400 - 0.24268760050000 0.43574678886500 - 0.10304522810000 0.24770489355300 -# -Os qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16 - 3 - 1 0 0 5 1 - 1.00310843760000 0.20325607409700 - 0.66276656110000 -0.56897652938100 - 0.14145988060000 0.66747720809100 - 0.05727144150000 0.32812363306900 - 0.02495725010000 0.28594009067900 - 2 1 1 3 1 - 0.50800638200000 -0.30261805219900 - 0.14736022710000 0.76679612638300 - 0.05681064580000 0.56607951300800 - 3 2 2 5 1 - 6.82027610380000 -0.03027782885600 - 1.29491059390000 0.52923351609400 - 0.55316474350000 0.68393140023400 - 0.24268760050000 0.43574678886500 - 0.10304522810000 0.24770489355300 -# -Ir qvSZP-GTH-q9 q-vSZP-GTH-q9 qvSZP-UZH-q9 q-vSZP-UZH-q9 qvSZP-q9 q-vSZP-q9 - 3 - 1 0 0 5 1 - 1.00198171210000 0.19938182643800 - 0.62619772340000 -0.68891194125400 - 0.28650751430000 0.43396577484600 - 0.08883308890000 0.43010411084500 - 0.05725054570000 0.33515874534400 - 2 1 1 3 1 - 0.34693298850000 -0.59828385128200 - 0.28854725220000 0.65378293845900 - 0.07939564980000 0.46327562279500 - 3 2 2 5 1 - 8.41512618910000 -0.02225571693600 - 1.32555232940000 0.59704194107900 - 0.56612136400000 0.66529993041500 - 0.26528603750000 0.39228233703200 - 0.11596919580000 0.21572244736900 -# -Ir qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17 - 3 - 1 0 0 5 1 - 1.00198171210000 0.19938182643800 - 0.62619772340000 -0.68891194125400 - 0.28650751430000 0.43396577484600 - 0.08883308890000 0.43010411084500 - 0.05725054570000 0.33515874534400 - 2 1 1 3 1 - 0.34693298850000 -0.59828385128200 - 0.28854725220000 0.65378293845900 - 0.07939564980000 0.46327562279500 - 3 2 2 5 1 - 8.41512618910000 -0.02225571693600 - 1.32555232940000 0.59704194107900 - 0.56612136400000 0.66529993041500 - 0.26528603750000 0.39228233703200 - 0.11596919580000 0.21572244736900 -# -Pt qvSZP-GTH-q10 q-vSZP-GTH-q10 qvSZP-UZH-q10 q-vSZP-UZH-q10 qvSZP-q10 q-vSZP-q10 - 3 - 1 0 0 5 1 - 1.31918976030000 0.13398828285700 - 0.74888584010000 -0.48391387140300 - 0.12534790120000 0.75794651940200 - 0.09047059290000 0.10488464449300 - 0.03577469810000 0.40297740655800 - 2 1 1 3 1 - 0.50729035410000 -0.25417775134500 - 0.15738793970000 0.64047796027600 - 0.05284649110000 0.72469417903200 - 3 2 2 5 1 - 8.48527962120000 -0.02605393065800 - 1.42339985090000 0.59041303768800 - 0.61253013780000 0.66559623694100 - 0.26103403570000 0.42252525985100 - 0.10142314240000 0.17084405691600 -# -Pt qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18 - 3 - 1 0 0 5 1 - 1.31918976030000 0.13398828285700 - 0.74888584010000 -0.48391387140300 - 0.12534790120000 0.75794651940200 - 0.09047059290000 0.10488464449300 - 0.03577469810000 0.40297740655800 - 2 1 1 3 1 - 0.50729035410000 -0.25417775134500 - 0.15738793970000 0.64047796027600 - 0.05284649110000 0.72469417903200 - 3 2 2 5 1 - 8.48527962120000 -0.02605393065800 - 1.42339985090000 0.59041303768800 - 0.61253013780000 0.66559623694100 - 0.26103403570000 0.42252525985100 - 0.10142314240000 0.17084405691600 -# -Au qvSZP-GTH-q1 q-vSZP-GTH-q1 qvSZP-UZH-q1 q-vSZP-UZH-q1 qvSZP-q1 q-vSZP-q1 - 3 - 1 0 0 5 1 - 1.29213260630000 0.12214447686000 - 0.74241251970000 -0.48859399367400 - 0.14927265290000 0.73452652749300 - 0.05565194350000 0.06022203557400 - 0.04703711440000 0.45077790868500 - 2 1 1 3 1 - 0.50234367060000 -0.31297941678900 - 0.18026899590000 0.69764033544100 - 0.05596851990000 0.64447020647400 - 3 2 2 5 1 - 8.88967983550000 -0.02721422287000 - 1.49536070530000 0.63517371077100 - 0.66157430750000 0.63484548660800 - 0.30545060880000 0.39888859657600 - 0.13321945530000 0.18350160455800 -# -Au qvSZP-GTH-q11 q-vSZP-GTH-q11 qvSZP-UZH-q11 q-vSZP-UZH-q11 qvSZP-q11 q-vSZP-q11 - 3 - 1 0 0 5 1 - 1.29213260630000 0.12214447686000 - 0.74241251970000 -0.48859399367400 - 0.14927265290000 0.73452652749300 - 0.05565194350000 0.06022203557400 - 0.04703711440000 0.45077790868500 - 2 1 1 3 1 - 0.50234367060000 -0.31297941678900 - 0.18026899590000 0.69764033544100 - 0.05596851990000 0.64447020647400 - 3 2 2 5 1 - 8.88967983550000 -0.02721422287000 - 1.49536070530000 0.63517371077100 - 0.66157430750000 0.63484548660800 - 0.30545060880000 0.39888859657600 - 0.13321945530000 0.18350160455800 -# -Au qvSZP-GTH-q19 q-vSZP-GTH-q19 qvSZP-UZH-q19 q-vSZP-UZH-q19 qvSZP-q19 q-vSZP-q19 - 3 - 1 0 0 5 1 - 1.29213260630000 0.12214447686000 - 0.74241251970000 -0.48859399367400 - 0.14927265290000 0.73452652749300 - 0.05565194350000 0.06022203557400 - 0.04703711440000 0.45077790868500 - 2 1 1 3 1 - 0.50234367060000 -0.31297941678900 - 0.18026899590000 0.69764033544100 - 0.05596851990000 0.64447020647400 - 3 2 2 5 1 - 8.88967983550000 -0.02721422287000 - 1.49536070530000 0.63517371077100 - 0.66157430750000 0.63484548660800 - 0.30545060880000 0.39888859657600 - 0.13321945530000 0.18350160455800 -# -Hg qvSZP-GTH-q2 q-vSZP-GTH-q2 qvSZP-UZH-q2 q-vSZP-UZH-q2 qvSZP-q2 q-vSZP-q2 - 3 - 1 0 0 5 1 - 1.37783418350000 0.28504560230100 - 0.90513280290000 -0.60771640745000 - 0.32101682630000 0.04301998386700 - 0.13495193700000 0.63598384423700 - 0.05558441650000 0.37829036940200 - 2 1 1 3 1 - 0.59046414380000 -0.16231820643600 - 0.15027095640000 0.64289954300500 - 0.03490471570000 0.74855392421800 - 3 2 2 2 1 - 0.06680707480000 0.43590902773800 - 0.03680789140000 0.89999073302800 -# -Hg qvSZP-GTH-q12 q-vSZP-GTH-q12 qvSZP-UZH-q12 q-vSZP-UZH-q12 qvSZP-q12 q-vSZP-q12 - 3 - 1 0 0 5 1 - 1.37783418350000 0.28504560230100 - 0.90513280290000 -0.60771640745000 - 0.32101682630000 0.04301998386700 - 0.13495193700000 0.63598384423700 - 0.05558441650000 0.37829036940200 - 2 1 1 3 1 - 0.59046414380000 -0.16231820643600 - 0.15027095640000 0.64289954300500 - 0.03490471570000 0.74855392421800 - 3 2 2 2 1 - 0.06680707480000 0.43590902773800 - 0.03680789140000 0.89999073302800 -# -Hg qvSZP-GTH-q20 q-vSZP-GTH-q20 qvSZP-UZH-q20 q-vSZP-UZH-q20 qvSZP-q20 q-vSZP-q20 - 3 - 1 0 0 5 1 - 1.37783418350000 0.28504560230100 - 0.90513280290000 -0.60771640745000 - 0.32101682630000 0.04301998386700 - 0.13495193700000 0.63598384423700 - 0.05558441650000 0.37829036940200 - 2 1 1 3 1 - 0.59046414380000 -0.16231820643600 - 0.15027095640000 0.64289954300500 - 0.03490471570000 0.74855392421800 - 3 2 2 2 1 - 0.06680707480000 0.43590902773800 - 0.03680789140000 0.89999073302800 -# -Tl qvSZP-GTH-q3 q-vSZP-GTH-q3 qvSZP-UZH-q3 q-vSZP-UZH-q3 qvSZP-q3 q-vSZP-q3 - 3 - 1 0 0 5 1 - 1.39228012210000 0.36650916089000 - 0.97754078060000 -0.67802486170500 - 0.28135732080000 0.03895990854500 - 0.16567881950000 0.58698103471300 - 0.05766821090000 0.24472170379300 - 2 1 1 4 1 - 1.17360864470000 0.50107275923500 - 1.07623380320000 -0.60591134817000 - 0.17551684260000 0.39039015578200 - 0.05922677390000 0.47894994976600 - 3 2 2 2 1 - 0.71738799340000 0.00475545710600 - 0.10220050900000 0.99998869275000 -# -Tl qvSZP-GTH-q13 q-vSZP-GTH-q13 qvSZP-UZH-q13 q-vSZP-UZH-q13 qvSZP-q13 q-vSZP-q13 - 3 - 1 0 0 5 1 - 1.39228012210000 0.36650916089000 - 0.97754078060000 -0.67802486170500 - 0.28135732080000 0.03895990854500 - 0.16567881950000 0.58698103471300 - 0.05766821090000 0.24472170379300 - 2 1 1 4 1 - 1.17360864470000 0.50107275923500 - 1.07623380320000 -0.60591134817000 - 0.17551684260000 0.39039015578200 - 0.05922677390000 0.47894994976600 - 3 2 2 2 1 - 0.71738799340000 0.00475545710600 - 0.10220050900000 0.99998869275000 -# -Tl qvSZP-GTH-q21 q-vSZP-GTH-q21 qvSZP-UZH-q21 q-vSZP-UZH-q21 qvSZP-q21 q-vSZP-q21 - 3 - 1 0 0 5 1 - 1.39228012210000 0.36650916089000 - 0.97754078060000 -0.67802486170500 - 0.28135732080000 0.03895990854500 - 0.16567881950000 0.58698103471300 - 0.05766821090000 0.24472170379300 - 2 1 1 4 1 - 1.17360864470000 0.50107275923500 - 1.07623380320000 -0.60591134817000 - 0.17551684260000 0.39039015578200 - 0.05922677390000 0.47894994976600 - 3 2 2 2 1 - 0.71738799340000 0.00475545710600 - 0.10220050900000 0.99998869275000 -# -Pb qvSZP-GTH-q4 q-vSZP-GTH-q4 qvSZP-UZH-q4 q-vSZP-UZH-q4 qvSZP-q4 q-vSZP-q4 - 3 - 1 0 0 5 1 - 1.42976809620000 0.30857989508700 - 1.03782141880000 -0.64583788476900 - 0.52020362420000 0.06827777957300 - 0.18625146920000 0.65297586321400 - 0.06270563120000 0.23797592698100 - 2 1 1 5 1 - 1.27489708170000 0.35878529708400 - 1.01166746420000 -0.58006369709300 - 0.22091876660000 0.54513575981700 - 0.07625823120000 0.43759989866900 - 0.05892151020000 0.21478489230800 - 3 2 2 2 1 - 0.20137193950000 0.04131775356800 - 0.08429800220000 0.99914605701100 -# -Pb qvSZP-GTH-q14 q-vSZP-GTH-q14 qvSZP-UZH-q14 q-vSZP-UZH-q14 qvSZP-q14 q-vSZP-q14 - 3 - 1 0 0 5 1 - 1.42976809620000 0.30857989508700 - 1.03782141880000 -0.64583788476900 - 0.52020362420000 0.06827777957300 - 0.18625146920000 0.65297586321400 - 0.06270563120000 0.23797592698100 - 2 1 1 5 1 - 1.27489708170000 0.35878529708400 - 1.01166746420000 -0.58006369709300 - 0.22091876660000 0.54513575981700 - 0.07625823120000 0.43759989866900 - 0.05892151020000 0.21478489230800 - 3 2 2 2 1 - 0.20137193950000 0.04131775356800 - 0.08429800220000 0.99914605701100 -# -Pb qvSZP-GTH-q22 q-vSZP-GTH-q22 qvSZP-UZH-q22 q-vSZP-UZH-q22 qvSZP-q22 q-vSZP-q22 - 3 - 1 0 0 5 1 - 1.42976809620000 0.30857989508700 - 1.03782141880000 -0.64583788476900 - 0.52020362420000 0.06827777957300 - 0.18625146920000 0.65297586321400 - 0.06270563120000 0.23797592698100 - 2 1 1 5 1 - 1.27489708170000 0.35878529708400 - 1.01166746420000 -0.58006369709300 - 0.22091876660000 0.54513575981700 - 0.07625823120000 0.43759989866900 - 0.05892151020000 0.21478489230800 - 3 2 2 2 1 - 0.20137193950000 0.04131775356800 - 0.08429800220000 0.99914605701100 -# -Bi qvSZP-GTH-q5 q-vSZP-GTH-q5 qvSZP-UZH-q5 q-vSZP-UZH-q5 qvSZP-q5 q-vSZP-q5 - 3 - 1 0 0 6 1 - 1.56142573410000 0.08238774674500 - 1.00781416170000 -0.47960661199000 - 0.40215032810000 0.15251403607500 - 0.18766987990000 0.82066004764200 - 0.17106073820000 0.11009062993500 - 0.05522238950000 0.23308016888100 - 2 1 1 5 1 - 1.36845752530000 0.48168567818500 - 1.19026877850000 -0.65405033622100 - 0.28823325190000 0.29618890828200 - 0.14667452270000 0.33163651159900 - 0.06164429840000 0.37747373406100 - 3 2 2 2 1 - 0.12434624900000 0.13461021656700 - 0.11224977760000 0.99089862730500 -# -Bi qvSZP-GTH-q15 q-vSZP-GTH-q15 qvSZP-UZH-q15 q-vSZP-UZH-q15 qvSZP-q15 q-vSZP-q15 - 3 - 1 0 0 6 1 - 1.56142573410000 0.08238774674500 - 1.00781416170000 -0.47960661199000 - 0.40215032810000 0.15251403607500 - 0.18766987990000 0.82066004764200 - 0.17106073820000 0.11009062993500 - 0.05522238950000 0.23308016888100 - 2 1 1 5 1 - 1.36845752530000 0.48168567818500 - 1.19026877850000 -0.65405033622100 - 0.28823325190000 0.29618890828200 - 0.14667452270000 0.33163651159900 - 0.06164429840000 0.37747373406100 - 3 2 2 2 1 - 0.12434624900000 0.13461021656700 - 0.11224977760000 0.99089862730500 -# -Bi qvSZP-GTH-q23 q-vSZP-GTH-q23 qvSZP-UZH-q23 q-vSZP-UZH-q23 qvSZP-q23 q-vSZP-q23 - 3 - 1 0 0 6 1 - 1.56142573410000 0.08238774674500 - 1.00781416170000 -0.47960661199000 - 0.40215032810000 0.15251403607500 - 0.18766987990000 0.82066004764200 - 0.17106073820000 0.11009062993500 - 0.05522238950000 0.23308016888100 - 2 1 1 5 1 - 1.36845752530000 0.48168567818500 - 1.19026877850000 -0.65405033622100 - 0.28823325190000 0.29618890828200 - 0.14667452270000 0.33163651159900 - 0.06164429840000 0.37747373406100 - 3 2 2 2 1 - 0.12434624900000 0.13461021656700 - 0.11224977760000 0.99089862730500 -# -Po qvSZP-GTH-q6 q-vSZP-GTH-q6 qvSZP-UZH-q6 q-vSZP-UZH-q6 qvSZP-q6 q-vSZP-q6 - 3 - 1 0 0 6 1 - 1.79912704660000 0.40107282727400 - 1.35498824540000 -0.72958202082500 - 0.69429603540000 0.07345398084700 - 0.25326947000000 0.51505618097300 - 0.14654033610000 0.15275586308200 - 0.07280716730000 0.11330468456800 - 2 1 1 5 1 - 1.65911854480000 0.22967791606200 - 1.24160406240000 -0.44698642959200 - 0.25134933270000 0.70533580313000 - 0.14325537550000 0.24956389200300 - 0.07617384360000 0.43320948196600 - 3 2 2 2 1 - 0.15970433440000 0.81247650823800 - 0.04251270670000 0.58299393098100 -# -Po qvSZP-GTH-q16 q-vSZP-GTH-q16 qvSZP-UZH-q16 q-vSZP-UZH-q16 qvSZP-q16 q-vSZP-q16 - 3 - 1 0 0 6 1 - 1.79912704660000 0.40107282727400 - 1.35498824540000 -0.72958202082500 - 0.69429603540000 0.07345398084700 - 0.25326947000000 0.51505618097300 - 0.14654033610000 0.15275586308200 - 0.07280716730000 0.11330468456800 - 2 1 1 5 1 - 1.65911854480000 0.22967791606200 - 1.24160406240000 -0.44698642959200 - 0.25134933270000 0.70533580313000 - 0.14325537550000 0.24956389200300 - 0.07617384360000 0.43320948196600 - 3 2 2 2 1 - 0.15970433440000 0.81247650823800 - 0.04251270670000 0.58299393098100 -# -Po qvSZP-GTH-q24 q-vSZP-GTH-q24 qvSZP-UZH-q24 q-vSZP-UZH-q24 qvSZP-q24 q-vSZP-q24 - 3 - 1 0 0 6 1 - 1.79912704660000 0.40107282727400 - 1.35498824540000 -0.72958202082500 - 0.69429603540000 0.07345398084700 - 0.25326947000000 0.51505618097300 - 0.14654033610000 0.15275586308200 - 0.07280716730000 0.11330468456800 - 2 1 1 5 1 - 1.65911854480000 0.22967791606200 - 1.24160406240000 -0.44698642959200 - 0.25134933270000 0.70533580313000 - 0.14325537550000 0.24956389200300 - 0.07617384360000 0.43320948196600 - 3 2 2 2 1 - 0.15970433440000 0.81247650823800 - 0.04251270670000 0.58299393098100 -# -At qvSZP-GTH-q7 q-vSZP-GTH-q7 qvSZP-UZH-q7 q-vSZP-UZH-q7 qvSZP-q7 q-vSZP-q7 - 3 - 1 0 0 6 1 - 1.94779039970000 0.33421279699200 - 1.30245711930000 -0.75425852499800 - 0.55951783310000 0.06319223853600 - 0.38710545250000 0.29987446716000 - 0.23081056470000 0.42751267001700 - 0.10602202780000 0.20666602455100 - 2 1 1 5 1 - 1.92586205840000 0.10874126703700 - 1.22353578170000 -0.33206586622300 - 0.33079978930000 0.60448667004400 - 0.14594411390000 0.65566704975000 - 0.06620879390000 0.28740943433400 - 3 2 2 2 1 - 0.17868598020000 0.37366956884700 - 0.16953302340000 0.92756188651600 -# -At qvSZP-GTH-q17 q-vSZP-GTH-q17 qvSZP-UZH-q17 q-vSZP-UZH-q17 qvSZP-q17 q-vSZP-q17 - 3 - 1 0 0 6 1 - 1.94779039970000 0.33421279699200 - 1.30245711930000 -0.75425852499800 - 0.55951783310000 0.06319223853600 - 0.38710545250000 0.29987446716000 - 0.23081056470000 0.42751267001700 - 0.10602202780000 0.20666602455100 - 2 1 1 5 1 - 1.92586205840000 0.10874126703700 - 1.22353578170000 -0.33206586622300 - 0.33079978930000 0.60448667004400 - 0.14594411390000 0.65566704975000 - 0.06620879390000 0.28740943433400 - 3 2 2 2 1 - 0.17868598020000 0.37366956884700 - 0.16953302340000 0.92756188651600 -# -At qvSZP-GTH-q25 q-vSZP-GTH-q25 qvSZP-UZH-q25 q-vSZP-UZH-q25 qvSZP-q25 q-vSZP-q25 - 3 - 1 0 0 6 1 - 1.94779039970000 0.33421279699200 - 1.30245711930000 -0.75425852499800 - 0.55951783310000 0.06319223853600 - 0.38710545250000 0.29987446716000 - 0.23081056470000 0.42751267001700 - 0.10602202780000 0.20666602455100 - 2 1 1 5 1 - 1.92586205840000 0.10874126703700 - 1.22353578170000 -0.33206586622300 - 0.33079978930000 0.60448667004400 - 0.14594411390000 0.65566704975000 - 0.06620879390000 0.28740943433400 - 3 2 2 2 1 - 0.17868598020000 0.37366956884700 - 0.16953302340000 0.92756188651600 -# -Rn qvSZP-GTH-q8 q-vSZP-GTH-q8 qvSZP-UZH-q8 q-vSZP-UZH-q8 qvSZP-q8 q-vSZP-q8 - 3 - 1 0 0 6 1 - 2.03736572450000 0.37897428245600 - 1.49784992610000 -0.71591085044200 - 0.35026762340000 0.52762673785000 - 0.20678873590000 0.05713605401100 - 0.15467602790000 0.24366218278000 - 0.04692411260000 0.05314494309800 - 2 1 1 5 1 - 1.64982231620000 0.30926647646000 - 1.38553079290000 -0.49114996424000 - 0.38795748310000 0.47807350525100 - 0.16036787510000 0.63419940994400 - 0.05236551240000 0.17989661244400 - 3 2 2 2 1 - 0.18246946560000 0.43027309987900 - 0.04555652620000 0.90269876455000 -# -Rn qvSZP-GTH-q18 q-vSZP-GTH-q18 qvSZP-UZH-q18 q-vSZP-UZH-q18 qvSZP-q18 q-vSZP-q18 - 3 - 1 0 0 6 1 - 2.03736572450000 0.37897428245600 - 1.49784992610000 -0.71591085044200 - 0.35026762340000 0.52762673785000 - 0.20678873590000 0.05713605401100 - 0.15467602790000 0.24366218278000 - 0.04692411260000 0.05314494309800 - 2 1 1 5 1 - 1.64982231620000 0.30926647646000 - 1.38553079290000 -0.49114996424000 - 0.38795748310000 0.47807350525100 - 0.16036787510000 0.63419940994400 - 0.05236551240000 0.17989661244400 - 3 2 2 2 1 - 0.18246946560000 0.43027309987900 - 0.04555652620000 0.90269876455000 -# -Rn qvSZP-GTH-q26 q-vSZP-GTH-q26 qvSZP-UZH-q26 q-vSZP-UZH-q26 qvSZP-q26 q-vSZP-q26 - 3 - 1 0 0 6 1 - 2.03736572450000 0.37897428245600 - 1.49784992610000 -0.71591085044200 - 0.35026762340000 0.52762673785000 - 0.20678873590000 0.05713605401100 - 0.15467602790000 0.24366218278000 - 0.04692411260000 0.05314494309800 - 2 1 1 5 1 - 1.64982231620000 0.30926647646000 - 1.38553079290000 -0.49114996424000 - 0.38795748310000 0.47807350525100 - 0.16036787510000 0.63419940994400 - 0.05236551240000 0.17989661244400 - 3 2 2 2 1 - 0.18246946560000 0.43027309987900 - 0.04555652620000 0.90269876455000 -# - -# ---- qavg-vSZPs orbital basis for UZH GTH potentials ---- -H qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1 - 2 - 1 0 0 5 1 - 30.187053361600 0.016618212413 - 4.484183719900 0.121352098765 - 1.017149897800 0.475908543794 - 0.292506396100 0.709538332236 - 0.085516569400 0.170506892730 - 2 1 1 1 1 - 0.823105341300 1.000000000000 -# -He qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2 - 2 - 1 0 0 5 1 - 37.407790255038 0.033110619960 - 5.631097491157 0.215516340403 - 0.289260610029 0.665176782183 - 0.239054773278 -0.306328287051 - 1.179398668787 0.659944286206 - 2 1 1 1 1 - 0.253319815897 1.000000000000 -# -Li qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1 - 3 - 1 0 0 4 1 - 0.483611559638 -0.434376571048 - 0.227878842244 0.260888085591 - 0.071909811428 0.489770677152 - 0.029835851905 0.188676802947 - 2 1 1 3 1 - 0.978983037236 0.099510763821 - 0.220024498072 0.428224379348 - 0.067994873031 0.368944543107 - 3 2 2 1 1 - 0.246162948264 1.000000000000 -# -Li qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3 - 3 - 1 0 0 4 1 - 0.483611559638 -0.434376571048 - 0.227878842244 0.260888085591 - 0.071909811428 0.489770677152 - 0.029835851905 0.188676802947 - 2 1 1 3 1 - 0.978983037236 0.099510763821 - 0.220024498072 0.428224379348 - 0.067994873031 0.368944543107 - 3 2 2 1 1 - 0.246162948264 1.000000000000 -# -Be qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2 - 3 - 1 0 0 4 1 - 1.172032660604 -0.229566849286 - 0.255332962614 0.066787055789 - 0.177694935493 0.735021757782 - 0.051546187104 0.254776791525 - 2 1 1 3 1 - 1.552587194553 0.130911947065 - 0.329500548743 0.542497708017 - 0.073120836552 0.392390084367 - 3 2 2 1 1 - 0.390907294536 1.000000000000 -# -Be qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4 - 3 - 1 0 0 4 1 - 1.172032660604 -0.229566849286 - 0.255332962614 0.066787055789 - 0.177694935493 0.735021757782 - 0.051546187104 0.254776791525 - 2 1 1 3 1 - 1.552587194553 0.130911947065 - 0.329500548743 0.542497708017 - 0.073120836552 0.392390084367 - 3 2 2 1 1 - 0.390907294536 1.000000000000 -# -B qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3 - 3 - 1 0 0 4 1 - 1.715099367014 -0.312763334649 - 0.766796449122 0.263529149504 - 0.246707611058 0.683981463109 - 0.080269072920 0.230557639192 - 2 1 1 4 1 - 4.135454669549 0.070403296948 - 0.970175868232 0.328257302845 - 0.308952269967 0.604613431562 - 0.089297443522 0.291350057783 - 3 2 2 2 1 - 0.687554463904 0.464899445250 - 0.169792301118 0.542947170849 -# -C qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4 - 3 - 1 0 0 4 1 - 2.403206542776 -0.359599586878 - 1.451767650042 0.268633103222 - 0.434623171244 0.627756938702 - 0.134517401913 0.234643636804 - 2 1 1 4 1 - 8.462534133062 0.048398898829 - 2.132581579158 0.236010828524 - 0.618900759007 0.596903677911 - 0.167848897340 0.428245781218 - 3 2 2 2 1 - 0.963959802139 0.305259546795 - 0.207015493337 0.550984691375 -# -N qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5 - 3 - 1 0 0 4 1 - 3.036701909330 -0.325450565610 - 1.611319265311 0.366411695077 - 0.448944993017 0.775536942079 - 0.124787911835 0.297600912970 - 2 1 1 4 1 - 10.426266046172 0.075892522196 - 2.498287089584 0.355103540045 - 0.698441816282 0.730708696769 - 0.181817288202 0.493218698235 - 3 2 2 2 1 - 1.066489622903 0.539808096717 - 0.250302346566 0.924648158926 -# -O qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6 - 3 - 1 0 0 4 1 - 3.783484208387 -0.378118731238 - 2.314027135016 0.421647212346 - 0.588051720335 0.755984669484 - 0.172832013967 0.304732279189 - 2 1 1 4 1 - 14.854333576852 0.076406684753 - 3.471959831154 0.358025777883 - 0.952154875635 0.723258987263 - 0.249969112883 0.586313648669 - 3 2 2 2 1 - 1.323359208622 0.574080942091 - 0.384961893208 0.843992418085 -# -F qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7 - 3 - 1 0 0 4 1 - 7.942404151268 -0.229371128170 - 1.713247106887 0.445998401243 - 0.624952108630 0.793622947324 - 0.213807643975 0.291008357189 - 2 1 1 4 1 - 22.566282098626 0.071505671394 - 5.054842237285 0.329776692628 - 1.379148051764 0.691480137727 - 0.348755620100 0.665950099886 - 3 2 2 2 1 - 2.289952511822 0.243132584289 - 0.602348594220 0.993227570420 -# -Ne qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8 - 3 - 1 0 0 4 1 - 10.241583038600 -0.198658985718 - 1.970388699600 0.517953414940 - 0.730279602800 0.791027208111 - 0.277741250100 0.231301788412 - 2 1 1 4 1 - 27.554979528000 0.068696927218 - 6.592690336500 0.320411741145 - 1.831565914000 0.670283020629 - 0.485163698600 0.627658056982 - 3 2 2 2 1 - 1.966716635800 0.205256241615 - 0.428524556600 0.972862377125 -# -Na qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1 - 3 - 1 0 0 4 1 - 1.986844676819 0.022936699220 - 0.560025957187 -0.255507100080 - 0.070961611538 0.417677645121 - 0.027035144173 0.158892288575 - 2 1 1 3 1 - 0.526106098318 -0.060114768132 - 0.100429592618 0.313767269246 - 0.026232376684 0.177682865311 - 3 2 2 1 1 - 0.268732320325 1.000000000000 -# -Na qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9 - 3 - 1 0 0 4 1 - 1.986844676819 0.022936699220 - 0.560025957187 -0.255507100080 - 0.070961611538 0.417677645121 - 0.027035144173 0.158892288575 - 2 1 1 3 1 - 0.526106098318 -0.060114768132 - 0.100429592618 0.313767269246 - 0.026232376684 0.177682865311 - 3 2 2 1 1 - 0.268732320325 1.000000000000 -# -Mg qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2 - 3 - 1 0 0 4 1 - 1.878847009878 0.041497469657 - 0.784406491387 -0.295667342606 - 0.128176844568 0.585455298549 - 0.046777547103 0.238667245934 - 2 1 1 3 1 - 0.810406441670 -0.098604849350 - 0.167879417497 0.704758522738 - 0.049826409758 0.275061781203 - 3 2 2 1 1 - 0.271010511279 1.000000000000 -# -Mg qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10 - 3 - 1 0 0 4 1 - 1.878847009878 0.041497469657 - 0.784406491387 -0.295667342606 - 0.128176844568 0.585455298549 - 0.046777547103 0.238667245934 - 2 1 1 3 1 - 0.810406441670 -0.098604849350 - 0.167879417497 0.704758522738 - 0.049826409758 0.275061781203 - 3 2 2 1 1 - 0.271010511279 1.000000000000 -# -Al qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3 - 3 - 1 0 0 4 1 - 3.242743303052 0.042896027150 - 1.090147782621 -0.321717766683 - 0.183755272111 0.694937944131 - 0.064142515301 0.276189683549 - 2 1 1 4 1 - 1.002827336234 -0.107684237900 - 0.345608230139 0.358918931097 - 0.137869651188 0.585424232984 - 0.052382401107 0.180569866992 - 3 2 2 2 1 - 0.557696403989 0.284848431153 - 0.156013643855 0.500645104166 -# -Si qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4 - 3 - 1 0 0 4 1 - 4.001570598891 0.041292900475 - 1.385458417579 -0.296392880293 - 0.256201351882 0.610540799648 - 0.080927498031 0.303382003008 - 2 1 1 4 1 - 1.200160477116 -0.115276751418 - 0.501686296022 0.360915629827 - 0.192203641833 0.654848240228 - 0.070677584116 0.220513558349 - 3 2 2 2 1 - 1.085105446120 0.283635933231 - 0.293043618271 0.772931006994 -# -P qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5 - 3 - 1 0 0 4 1 - 6.745517098698 0.030997601382 - 1.614363894553 -0.281563964818 - 0.306870515443 0.747209012515 - 0.098429688872 0.384010610676 - 2 1 1 4 1 - 1.426191297486 -0.065791340635 - 0.523505863528 0.542372549136 - 0.201375236638 0.797050089503 - 0.070034446846 0.210492677725 - 3 2 2 2 1 - 1.609826708743 0.292385461293 - 0.364036569455 1.139261031698 -# -S qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6 - 3 - 1 0 0 4 1 - 6.341395178767 0.049752329196 - 2.137652747689 -0.320880461243 - 0.384502631058 0.758032218166 - 0.134883137157 0.413597896618 - 2 1 1 4 1 - 2.041753679583 -0.082811091212 - 0.734457828060 0.430521359226 - 0.276670944847 0.769112821920 - 0.100422362816 0.326679791202 - 3 2 2 2 1 - 1.553241502730 0.272412764189 - 0.357543979526 0.960368866931 -# -Cl qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7 - 3 - 1 0 0 4 1 - 14.408834007094 0.021109579228 - 2.300324183789 -0.327402347051 - 0.509769060607 0.778367710672 - 0.178688687693 0.526589161854 - 2 1 1 4 1 - 3.213327485181 -0.070438183500 - 0.849788643981 0.494790572983 - 0.324218541370 0.763658811073 - 0.119634592534 0.357774462360 - 3 2 2 2 1 - 2.098389532650 0.298998915182 - 0.481375794865 1.038310275997 -# -Ar qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8 - 3 - 1 0 0 4 1 - 12.966456739660 0.020842739797 - 2.949865599160 -0.338797344204 - 0.598035043568 0.782324428716 - 0.221636627787 0.501933204268 - 2 1 1 4 1 - 3.339271827308 -0.068323362270 - 1.068788271521 0.491756279976 - 0.394968570790 0.782501612578 - 0.140458856061 0.300999829957 - 3 2 2 2 1 - 1.773440640573 0.318293127786 - 0.372428134411 0.931849772307 -# -K qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1 - 3 - 1 0 0 4 1 - 0.810887825554 0.069464935275 - 0.322525259480 -0.355054095851 - 0.042933391144 0.411252074926 - 0.020353621773 0.127418882053 - 2 1 1 3 1 - 0.187095812063 -0.238129337616 - 0.104398206060 0.206407408503 - 0.024817638807 0.230838798068 - 3 2 2 1 1 - 0.379021020718 1.000000000000 -# -K qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.810887825554 0.069464935275 - 0.322525259480 -0.355054095851 - 0.042933391144 0.411252074926 - 0.020353621773 0.127418882053 - 2 1 1 3 1 - 0.187095812063 -0.238129337616 - 0.104398206060 0.206407408503 - 0.024817638807 0.230838798068 - 3 2 2 1 1 - 0.379021020718 1.000000000000 -# -Ca qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2 - 3 - 1 0 0 4 1 - 0.719502384448 0.261732548866 - 0.519175529757 -0.487496382616 - 0.051669773421 0.851563017961 - 0.036808288222 -0.325069228255 - 2 1 1 3 1 - 0.367544393504 -0.264919104918 - 0.086505065900 0.734483628304 - 0.026083011494 0.106891287210 - 3 2 2 1 1 - 0.424660237924 1.000000000000 -# -Ca qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.719502384448 0.261732548866 - 0.519175529757 -0.487496382616 - 0.051669773421 0.851563017961 - 0.036808288222 -0.325069228255 - 2 1 1 3 1 - 0.367544393504 -0.264919104918 - 0.086505065900 0.734483628304 - 0.026083011494 0.106891287210 - 3 2 2 1 1 - 0.424660237924 1.000000000000 -# -Sc qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3 - 3 - 1 0 0 4 1 - 0.382360523961 -0.460631903293 - 0.094997979571 0.661133628479 - 0.043597710987 0.205047235660 - 0.009301430769 0.005412443261 - 2 1 1 2 1 - 0.445166943259 -0.083919456515 - 0.087801516924 0.295343921361 - 3 2 2 4 1 - 10.470857390538 0.078540129710 - 2.656405907776 0.352371403561 - 0.713400924359 0.686417315084 - 0.199727188218 0.625663599344 -# -Sc qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11 - 3 - 1 0 0 4 1 - 0.382360523961 -0.460631903293 - 0.094997979571 0.661133628479 - 0.043597710987 0.205047235660 - 0.009301430769 0.005412443261 - 2 1 1 2 1 - 0.445166943259 -0.083919456515 - 0.087801516924 0.295343921361 - 3 2 2 4 1 - 10.470857390538 0.078540129710 - 2.656405907776 0.352371403561 - 0.713400924359 0.686417315084 - 0.199727188218 0.625663599344 -# -Ti qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4 - 3 - 1 0 0 4 1 - 0.404309053785 -0.351211238851 - 0.271174971229 0.005934502738 - 0.124926813696 0.447914095948 - 0.046807428243 0.215969093552 - 2 1 1 2 1 - 0.615178441763 -0.118524512260 - 0.101474404625 0.674007797504 - 3 2 2 4 1 - 12.575301904421 0.077469245352 - 3.208134669131 0.332476762539 - 0.931643660893 0.594210316949 - 0.255288167522 0.601443905424 -# -Ti qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12 - 3 - 1 0 0 4 1 - 0.404309053785 -0.351211238851 - 0.271174971229 0.005934502738 - 0.124926813696 0.447914095948 - 0.046807428243 0.215969093552 - 2 1 1 2 1 - 0.615178441763 -0.118524512260 - 0.101474404625 0.674007797504 - 3 2 2 4 1 - 12.575301904421 0.077469245352 - 3.208134669131 0.332476762539 - 0.931643660893 0.594210316949 - 0.255288167522 0.601443905424 -# -V qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5 - 3 - 1 0 0 4 1 - 0.433780567377 -0.364050156496 - 0.210695791093 0.020759686997 - 0.116838332711 0.689323780340 - 0.032213117279 0.056068317106 - 2 1 1 2 1 - 0.670117854361 -0.085400002962 - 0.063621260521 0.247187664747 - 3 2 2 4 1 - 16.087427574919 0.081607443538 - 4.249919141306 0.351711408843 - 1.293567528164 0.654215584949 - 0.355758240107 0.662522442211 -# -V qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13 - 3 - 1 0 0 4 1 - 0.433780567377 -0.364050156496 - 0.210695791093 0.020759686997 - 0.116838332711 0.689323780340 - 0.032213117279 0.056068317106 - 2 1 1 2 1 - 0.670117854361 -0.085400002962 - 0.063621260521 0.247187664747 - 3 2 2 4 1 - 16.087427574919 0.081607443538 - 4.249919141306 0.351711408843 - 1.293567528164 0.654215584949 - 0.355758240107 0.662522442211 -# -Cr qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6 - 3 - 1 0 0 4 1 - 0.226872003216 0.138024130228 - 0.476039863373 -0.356189607189 - 0.110634907319 0.514170531933 - 0.030767189327 0.015154580430 - 2 1 1 2 1 - 0.115021638430 0.232342931720 - 0.020791275957 -0.012726695278 - 3 2 2 4 1 - 17.936841275192 0.088844972741 - 4.849752627745 0.367351679626 - 1.532350459186 0.665134345685 - 0.429100841811 0.664387572073 -# -Cr qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14 - 3 - 1 0 0 4 1 - 0.226872003216 0.138024130228 - 0.476039863373 -0.356189607189 - 0.110634907319 0.514170531933 - 0.030767189327 0.015154580430 - 2 1 1 2 1 - 0.115021638430 0.232342931720 - 0.020791275957 -0.012726695278 - 3 2 2 4 1 - 17.936841275192 0.088844972741 - 4.849752627745 0.367351679626 - 1.532350459186 0.665134345685 - 0.429100841811 0.664387572073 -# -Mn qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7 - 3 - 1 0 0 4 1 - 0.554116240971 -0.301066107589 - 0.307103131784 0.000767256683 - 0.184341934225 0.341275181608 - 0.057801093837 0.115469174167 - 2 1 1 2 1 - 0.992284610407 0.238130773871 - 0.063220089745 0.109564090689 - 3 2 2 4 1 - 22.314980427804 0.079722147884 - 5.935017818397 0.364268223984 - 1.819683428525 0.689292801377 - 0.501935059465 0.668737667837 -# -Mn qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15 - 3 - 1 0 0 4 1 - 0.554116240971 -0.301066107589 - 0.307103131784 0.000767256683 - 0.184341934225 0.341275181608 - 0.057801093837 0.115469174167 - 2 1 1 2 1 - 0.992284610407 0.238130773871 - 0.063220089745 0.109564090689 - 3 2 2 4 1 - 22.314980427804 0.079722147884 - 5.935017818397 0.364268223984 - 1.819683428525 0.689292801377 - 0.501935059465 0.668737667837 -# -Fe qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8 - 3 - 1 0 0 4 1 - 0.619741475585 -0.372650834402 - 1.399589468335 0.004837821946 - 0.064964990709 0.532038999756 - 0.121223847764 0.800679477641 - 2 1 1 2 1 - 1.483491066917 -0.061110422962 - 0.095326837075 0.766602959694 - 3 2 2 4 1 - 23.207965847380 0.085354006244 - 6.230472570755 0.375338510043 - 1.904911412720 0.673304932179 - 0.518213545410 0.627408679611 -# -Fe qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16 - 3 - 1 0 0 4 1 - 0.619741475585 -0.372650834402 - 1.399589468335 0.004837821946 - 0.064964990709 0.532038999756 - 0.121223847764 0.800679477641 - 2 1 1 2 1 - 1.483491066917 -0.061110422962 - 0.095326837075 0.766602959694 - 3 2 2 4 1 - 23.207965847380 0.085354006244 - 6.230472570755 0.375338510043 - 1.904911412720 0.673304932179 - 0.518213545410 0.627408679611 -# -Co qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.710150927318 -0.422375604570 - 0.313332840460 0.001822338494 - 0.117010645169 1.410102456478 - 0.024137491923 0.152415181564 - 2 1 1 2 1 - 0.127104406892 0.402889739514 - 0.110580808704 1.117345416653 - 3 2 2 4 1 - 26.801622353274 0.085559338476 - 7.131428448832 0.383896910355 - 2.184121751250 0.687620408659 - 0.598738990866 0.621868284323 -# -Co qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17 - 3 - 1 0 0 4 1 - 0.710150927318 -0.422375604570 - 0.313332840460 0.001822338494 - 0.117010645169 1.410102456478 - 0.024137491923 0.152415181564 - 2 1 1 2 1 - 0.127104406892 0.402889739514 - 0.110580808704 1.117345416653 - 3 2 2 4 1 - 26.801622353274 0.085559338476 - 7.131428448832 0.383896910355 - 2.184121751250 0.687620408659 - 0.598738990866 0.621868284323 -# -Ni qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.779403891790 -0.238630805063 - 0.071828948376 0.023009068794 - 0.091295860751 1.017050625737 - 0.021923099248 0.237871744829 - 2 1 1 2 1 - 0.114842666755 0.584541953902 - 0.050243789841 0.514615557690 - 3 2 2 4 1 - 27.130766654911 0.095481477903 - 7.287626354146 0.408905841652 - 2.189746282218 0.695793660589 - 0.569279205179 0.618907103792 -# -Ni qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18 - 3 - 1 0 0 4 1 - 0.779403891790 -0.238630805063 - 0.071828948376 0.023009068794 - 0.091295860751 1.017050625737 - 0.021923099248 0.237871744829 - 2 1 1 2 1 - 0.114842666755 0.584541953902 - 0.050243789841 0.514615557690 - 3 2 2 4 1 - 27.130766654911 0.095481477903 - 7.287626354146 0.408905841652 - 2.189746282218 0.695793660589 - 0.569279205179 0.618907103792 -# -Cu qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1 - 3 - 1 0 0 4 1 - 0.781520627528 -0.319903058967 - 0.255587716124 0.019029469712 - 0.135621907069 0.780631134646 - 0.040734227578 0.365978289857 - 2 1 1 2 1 - 1.116050225276 -0.033107756887 - 0.120793216165 0.551469595245 - 3 2 2 4 1 - 31.140002976620 0.088932748844 - 8.276905821418 0.392842893151 - 2.482700299739 0.676553575631 - 0.639950837466 0.595963733890 -# -Cu qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11 - 3 - 1 0 0 4 1 - 0.781520627528 -0.319903058967 - 0.255587716124 0.019029469712 - 0.135621907069 0.780631134646 - 0.040734227578 0.365978289857 - 2 1 1 2 1 - 1.116050225276 -0.033107756887 - 0.120793216165 0.551469595245 - 3 2 2 4 1 - 31.140002976620 0.088932748844 - 8.276905821418 0.392842893151 - 2.482700299739 0.676553575631 - 0.639950837466 0.595963733890 -# -Cu qavg-vSZPs-GTH-q19 qavg-vSZPs-UZH-q19 qavg-vSZPs-q19 - 3 - 1 0 0 4 1 - 0.781520627528 -0.319903058967 - 0.255587716124 0.019029469712 - 0.135621907069 0.780631134646 - 0.040734227578 0.365978289857 - 2 1 1 2 1 - 1.116050225276 -0.033107756887 - 0.120793216165 0.551469595245 - 3 2 2 4 1 - 31.140002976620 0.088932748844 - 8.276905821418 0.392842893151 - 2.482700299739 0.676553575631 - 0.639950837466 0.595963733890 -# -Zn qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2 - 3 - 1 0 0 4 1 - 1.816261857632 0.188761140962 - 1.276080973196 -0.369963067889 - 0.357625259645 0.040426391726 - 0.104983867906 0.758642023434 - 2 1 1 2 1 - 1.452004855447 -0.035784958824 - 0.134092095999 0.562816469101 - 3 2 2 2 1 - 0.174417599045 1.058141103923 - 0.066102670644 0.463735415810 -# -Zn qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12 - 3 - 1 0 0 4 1 - 1.816261857632 0.188761140962 - 1.276080973196 -0.369963067889 - 0.357625259645 0.040426391726 - 0.104983867906 0.758642023434 - 2 1 1 2 1 - 1.452004855447 -0.035784958824 - 0.134092095999 0.562816469101 - 3 2 2 2 1 - 0.174417599045 1.058141103923 - 0.066102670644 0.463735415810 -# -Zn qavg-vSZPs-GTH-q20 qavg-vSZPs-UZH-q20 qavg-vSZPs-q20 - 3 - 1 0 0 4 1 - 1.816261857632 0.188761140962 - 1.276080973196 -0.369963067889 - 0.357625259645 0.040426391726 - 0.104983867906 0.758642023434 - 2 1 1 2 1 - 1.452004855447 -0.035784958824 - 0.134092095999 0.562816469101 - 3 2 2 2 1 - 0.174417599045 1.058141103923 - 0.066102670644 0.463735415810 -# -Ga qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3 - 3 - 1 0 0 4 1 - 0.860991571100 -0.464817366499 - 0.165368864700 0.260903334321 - 0.262774947500 0.627211700899 - 0.070264478600 0.292703743828 - 2 1 1 4 1 - 1.063762237000 -0.282583827094 - 0.717573700900 0.273241251626 - 0.194059758000 0.430375052453 - 0.073242039800 0.238776145955 - 3 2 2 2 1 - 0.348543259100 0.373196870187 - 0.103332608600 0.596931735338 -# -Ga qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13 - 3 - 1 0 0 4 1 - 0.860991571100 -0.464817366499 - 0.165368864700 0.260903334321 - 0.262774947500 0.627211700899 - 0.070264478600 0.292703743828 - 2 1 1 4 1 - 1.063762237000 -0.282583827094 - 0.717573700900 0.273241251626 - 0.194059758000 0.430375052453 - 0.073242039800 0.238776145955 - 3 2 2 2 1 - 0.348543259100 0.373196870187 - 0.103332608600 0.596931735338 -# -Ga qavg-vSZPs-GTH-q21 qavg-vSZPs-UZH-q21 qavg-vSZPs-q21 - 3 - 1 0 0 4 1 - 0.860991571100 -0.464817366499 - 0.165368864700 0.260903334321 - 0.262774947500 0.627211700899 - 0.070264478600 0.292703743828 - 2 1 1 4 1 - 1.063762237000 -0.282583827094 - 0.717573700900 0.273241251626 - 0.194059758000 0.430375052453 - 0.073242039800 0.238776145955 - 3 2 2 2 1 - 0.348543259100 0.373196870187 - 0.103332608600 0.596931735338 -# -Ge qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4 - 3 - 1 0 0 4 1 - 0.952618854400 -0.437230576299 - 0.287221432300 0.791010609827 - 0.023273208360 0.016418764836 - 0.074919505000 0.429888653990 - 2 1 1 4 1 - 1.247988132900 -0.330549604629 - 0.783191484500 0.313854070656 - 0.221360499200 0.752824611146 - 0.074948500900 0.351795896485 - 3 2 2 2 1 - 0.385285339700 0.478150816009 - 0.130814409700 0.595899531383 -# -Ge qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14 - 3 - 1 0 0 4 1 - 0.952618854400 -0.437230576299 - 0.287221432300 0.791010609827 - 0.023273208360 0.016418764836 - 0.074919505000 0.429888653990 - 2 1 1 4 1 - 1.247988132900 -0.330549604629 - 0.783191484500 0.313854070656 - 0.221360499200 0.752824611146 - 0.074948500900 0.351795896485 - 3 2 2 2 1 - 0.385285339700 0.478150816009 - 0.130814409700 0.595899531383 -# -Ge qavg-vSZPs-GTH-q22 qavg-vSZPs-UZH-q22 qavg-vSZPs-q22 - 3 - 1 0 0 4 1 - 0.952618854400 -0.437230576299 - 0.287221432300 0.791010609827 - 0.023273208360 0.016418764836 - 0.074919505000 0.429888653990 - 2 1 1 4 1 - 1.247988132900 -0.330549604629 - 0.783191484500 0.313854070656 - 0.221360499200 0.752824611146 - 0.074948500900 0.351795896485 - 3 2 2 2 1 - 0.385285339700 0.478150816009 - 0.130814409700 0.595899531383 -# -As qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5 - 3 - 1 0 0 4 1 - 1.355536918544 0.124352254909 - 1.339229455626 0.141341373291 - 0.231036306717 0.052496826366 - 0.222769933553 -0.980409054831 - 2 1 1 4 1 - 1.433699989922 -0.296689979927 - 0.679285216179 0.402021484831 - 0.220706501456 0.894647159444 - 0.070959262708 0.320092785043 - 3 2 2 2 1 - 0.292951433876 1.150028494984 - 0.102487488450 0.411716917829 -# -As qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15 - 3 - 1 0 0 4 1 - 1.355536918544 0.124352254909 - 1.339229455626 0.141341373291 - 0.231036306717 0.052496826366 - 0.222769933553 -0.980409054831 - 2 1 1 4 1 - 1.433699989922 -0.296689979927 - 0.679285216179 0.402021484831 - 0.220706501456 0.894647159444 - 0.070959262708 0.320092785043 - 3 2 2 2 1 - 0.292951433876 1.150028494984 - 0.102487488450 0.411716917829 -# -As qavg-vSZPs-GTH-q23 qavg-vSZPs-UZH-q23 qavg-vSZPs-q23 - 3 - 1 0 0 4 1 - 1.355536918544 0.124352254909 - 1.339229455626 0.141341373291 - 0.231036306717 0.052496826366 - 0.222769933553 -0.980409054831 - 2 1 1 4 1 - 1.433699989922 -0.296689979927 - 0.679285216179 0.402021484831 - 0.220706501456 0.894647159444 - 0.070959262708 0.320092785043 - 3 2 2 2 1 - 0.292951433876 1.150028494984 - 0.102487488450 0.411716917829 -# -Se qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6 - 3 - 1 0 0 4 1 - 1.110695091159 -0.568411586938 - 0.540519594984 0.696244496438 - 0.189799569120 0.395513256020 - 0.093867057816 0.151592026190 - 2 1 1 4 1 - 1.344042164244 -0.414076068748 - 0.997046773404 0.468922875082 - 0.285121841619 0.697231989240 - 0.100988073091 0.331020799816 - 3 2 2 2 1 - 0.318759764625 0.957261872143 - 0.123712744460 0.224153358612 -# -Se qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16 - 3 - 1 0 0 4 1 - 1.110695091159 -0.568411586938 - 0.540519594984 0.696244496438 - 0.189799569120 0.395513256020 - 0.093867057816 0.151592026190 - 2 1 1 4 1 - 1.344042164244 -0.414076068748 - 0.997046773404 0.468922875082 - 0.285121841619 0.697231989240 - 0.100988073091 0.331020799816 - 3 2 2 2 1 - 0.318759764625 0.957261872143 - 0.123712744460 0.224153358612 -# -Se qavg-vSZPs-GTH-q24 qavg-vSZPs-UZH-q24 qavg-vSZPs-q24 - 3 - 1 0 0 4 1 - 1.110695091159 -0.568411586938 - 0.540519594984 0.696244496438 - 0.189799569120 0.395513256020 - 0.093867057816 0.151592026190 - 2 1 1 4 1 - 1.344042164244 -0.414076068748 - 0.997046773404 0.468922875082 - 0.285121841619 0.697231989240 - 0.100988073091 0.331020799816 - 3 2 2 2 1 - 0.318759764625 0.957261872143 - 0.123712744460 0.224153358612 -# -Br qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7 - 3 - 1 0 0 4 1 - 4.075628801803 0.179268337738 - 2.482832455991 -0.458896290100 - 0.367285805907 0.749892231690 - 0.127160947273 0.286319377228 - 2 1 1 4 1 - 1.869763319724 -0.249348996765 - 0.933208532331 0.344737662930 - 0.325249605230 0.783183494155 - 0.114382152041 0.455430639170 - 3 2 2 2 1 - 0.444376106860 0.770150267748 - 0.172148765172 0.622512423650 -# -Br qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17 - 3 - 1 0 0 4 1 - 4.075628801803 0.179268337738 - 2.482832455991 -0.458896290100 - 0.367285805907 0.749892231690 - 0.127160947273 0.286319377228 - 2 1 1 4 1 - 1.869763319724 -0.249348996765 - 0.933208532331 0.344737662930 - 0.325249605230 0.783183494155 - 0.114382152041 0.455430639170 - 3 2 2 2 1 - 0.444376106860 0.770150267748 - 0.172148765172 0.622512423650 -# -Br qavg-vSZPs-GTH-q25 qavg-vSZPs-UZH-q25 qavg-vSZPs-q25 - 3 - 1 0 0 4 1 - 4.075628801803 0.179268337738 - 2.482832455991 -0.458896290100 - 0.367285805907 0.749892231690 - 0.127160947273 0.286319377228 - 2 1 1 4 1 - 1.869763319724 -0.249348996765 - 0.933208532331 0.344737662930 - 0.325249605230 0.783183494155 - 0.114382152041 0.455430639170 - 3 2 2 2 1 - 0.444376106860 0.770150267748 - 0.172148765172 0.622512423650 -# -Kr qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8 - 3 - 1 0 0 4 1 - 1.558644141642 -0.443462377378 - 0.525430167536 0.801951488653 - 0.174761255585 0.313906958588 - 0.080015588014 0.037233469925 - 2 1 1 4 1 - 2.365779640980 -0.180657839308 - 0.757586844386 0.495920199569 - 0.297659744157 0.757835808026 - 0.115027844456 0.260760010048 - 3 2 2 2 1 - 0.538121147172 0.526070977606 - 0.189494522095 0.881069893548 -# -Kr qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18 - 3 - 1 0 0 4 1 - 1.558644141642 -0.443462377378 - 0.525430167536 0.801951488653 - 0.174761255585 0.313906958588 - 0.080015588014 0.037233469925 - 2 1 1 4 1 - 2.365779640980 -0.180657839308 - 0.757586844386 0.495920199569 - 0.297659744157 0.757835808026 - 0.115027844456 0.260760010048 - 3 2 2 2 1 - 0.538121147172 0.526070977606 - 0.189494522095 0.881069893548 -# -Kr qavg-vSZPs-GTH-q26 qavg-vSZPs-UZH-q26 qavg-vSZPs-q26 - 3 - 1 0 0 4 1 - 1.558644141642 -0.443462377378 - 0.525430167536 0.801951488653 - 0.174761255585 0.313906958588 - 0.080015588014 0.037233469925 - 2 1 1 4 1 - 2.365779640980 -0.180657839308 - 0.757586844386 0.495920199569 - 0.297659744157 0.757835808026 - 0.115027844456 0.260760010048 - 3 2 2 2 1 - 0.538121147172 0.526070977606 - 0.189494522095 0.881069893548 -# -Rb qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1 - 3 - 1 0 0 4 1 - 0.548413505436 0.268462208801 - 0.343011884031 -0.556854834778 - 0.035770178930 0.459318405648 - 0.019364337401 0.121690269088 - 2 1 1 3 1 - 0.172100939212 -0.132130983525 - 0.082104585014 0.122406281337 - 0.022207181981 0.396276376545 - 3 2 2 1 1 - 0.179203700511 1.000000000000 -# -Rb qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.548413505436 0.268462208801 - 0.343011884031 -0.556854834778 - 0.035770178930 0.459318405648 - 0.019364337401 0.121690269088 - 2 1 1 3 1 - 0.172100939212 -0.132130983525 - 0.082104585014 0.122406281337 - 0.022207181981 0.396276376545 - 3 2 2 1 1 - 0.179203700511 1.000000000000 -# -Sr qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2 - 3 - 1 0 0 4 1 - 0.641341413137 0.255757888447 - 0.395649206365 -0.585478048273 - 0.054627187909 0.748964777207 - 0.025763729601 -0.071321698835 - 2 1 1 3 1 - 0.199056529314 -0.367196358364 - 0.098764715209 0.424289627267 - 0.027205854093 0.202625679927 - 3 2 2 1 1 - 0.283640964447 1.000000000000 -# -Sr qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.641341413137 0.255757888447 - 0.395649206365 -0.585478048273 - 0.054627187909 0.748964777207 - 0.025763729601 -0.071321698835 - 2 1 1 3 1 - 0.199056529314 -0.367196358364 - 0.098764715209 0.424289627267 - 0.027205854093 0.202625679927 - 3 2 2 1 1 - 0.283640964447 1.000000000000 -# -Y qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3 - 3 - 1 0 0 4 1 - 0.228057547385 -0.635433565928 - 0.139498521878 0.602064219523 - 0.045781719833 0.047890092174 - 0.037948949679 0.034170776307 - 2 1 1 2 1 - 0.338124609347 -0.156809989741 - 0.076330544973 0.281797144668 - 3 2 2 4 1 - 10.706415117534 -0.006426927844 - 1.026717772917 0.293249490863 - 0.339610758316 0.685710578706 - 0.110478019326 0.391189361982 -# -Y qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11 - 3 - 1 0 0 4 1 - 0.228057547385 -0.635433565928 - 0.139498521878 0.602064219523 - 0.045781719833 0.047890092174 - 0.037948949679 0.034170776307 - 2 1 1 2 1 - 0.338124609347 -0.156809989741 - 0.076330544973 0.281797144668 - 3 2 2 4 1 - 10.706415117534 -0.006426927844 - 1.026717772917 0.293249490863 - 0.339610758316 0.685710578706 - 0.110478019326 0.391189361982 -# -Zr qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4 - 3 - 1 0 0 4 1 - 0.254070051258 -0.502502233753 - 0.052878330805 0.097584549638 - 0.142730345041 0.543544909722 - 0.037264337258 0.095942153162 - 2 1 1 2 1 - 0.411420979545 -0.070946097752 - 0.077427123684 0.354708059511 - 3 2 2 4 1 - 1.157638215681 -0.014163088377 - 1.143506967950 0.359721352754 - 0.394044505892 0.694183525639 - 0.127221087224 0.430353405810 -# -Zr qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12 - 3 - 1 0 0 4 1 - 0.254070051258 -0.502502233753 - 0.052878330805 0.097584549638 - 0.142730345041 0.543544909722 - 0.037264337258 0.095942153162 - 2 1 1 2 1 - 0.411420979545 -0.070946097752 - 0.077427123684 0.354708059511 - 3 2 2 4 1 - 1.157638215681 -0.014163088377 - 1.143506967950 0.359721352754 - 0.394044505892 0.694183525639 - 0.127221087224 0.430353405810 -# -Nb qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5 - 3 - 1 0 0 4 1 - 0.322999428810 -0.445399890853 - 0.034054507659 0.101327499590 - 0.125230160844 0.605379709719 - 0.043193108709 -0.088196536481 - 2 1 1 2 1 - 0.436114136167 -0.093422658144 - 0.088329193395 0.346527854055 - 3 2 2 4 1 - 11.819017933915 -0.011007634324 - 1.381102615278 0.370601761102 - 0.492583945483 0.754147035928 - 0.161859540423 0.478318625239 -# -Nb qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13 - 3 - 1 0 0 4 1 - 0.322999428810 -0.445399890853 - 0.034054507659 0.101327499590 - 0.125230160844 0.605379709719 - 0.043193108709 -0.088196536481 - 2 1 1 2 1 - 0.436114136167 -0.093422658144 - 0.088329193395 0.346527854055 - 3 2 2 4 1 - 11.819017933915 -0.011007634324 - 1.381102615278 0.370601761102 - 0.492583945483 0.754147035928 - 0.161859540423 0.478318625239 -# -Mo qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6 - 3 - 1 0 0 4 1 - 0.354668195175 -0.426688341402 - 0.115770628106 0.780186103277 - 0.042858965317 -0.015937289778 - 0.032345663019 -0.021128993558 - 2 1 1 2 1 - 0.503080705442 -0.151704128204 - 0.102301049893 0.459915182598 - 3 2 2 4 1 - 14.201344077694 -0.010752018682 - 1.599112282209 0.372692908669 - 0.592739052347 0.749863692999 - 0.196496561967 0.534313886641 -# -Mo qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14 - 3 - 1 0 0 4 1 - 0.354668195175 -0.426688341402 - 0.115770628106 0.780186103277 - 0.042858965317 -0.015937289778 - 0.032345663019 -0.021128993558 - 2 1 1 2 1 - 0.503080705442 -0.151704128204 - 0.102301049893 0.459915182598 - 3 2 2 4 1 - 14.201344077694 -0.010752018682 - 1.599112282209 0.372692908669 - 0.592739052347 0.749863692999 - 0.196496561967 0.534313886641 -# -Tc qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7 - 3 - 1 0 0 4 1 - 0.411824979213 -0.438427569711 - 0.169654282335 0.410313036934 - 0.837211832727 0.025932210275 - 0.056838367880 0.161978973801 - 2 1 1 2 1 - 0.457534271144 -0.194849299085 - 0.143794587181 0.345897170253 - 3 2 2 4 1 - 19.123736078614 -0.008513761100 - 1.789833088406 0.386748288375 - 0.677205043260 0.760909068491 - 0.225224275438 0.530318475109 -# -Tc qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15 - 3 - 1 0 0 4 1 - 0.411824979213 -0.438427569711 - 0.169654282335 0.410313036934 - 0.837211832727 0.025932210275 - 0.056838367880 0.161978973801 - 2 1 1 2 1 - 0.457534271144 -0.194849299085 - 0.143794587181 0.345897170253 - 3 2 2 4 1 - 19.123736078614 -0.008513761100 - 1.789833088406 0.386748288375 - 0.677205043260 0.760909068491 - 0.225224275438 0.530318475109 -# -Ru qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8 - 3 - 1 0 0 4 1 - 0.475952949303 -0.339349575795 - 0.093974561964 0.855346579860 - 0.090805975878 0.025221245750 - 0.032173086614 -0.019419707967 - 2 1 1 2 1 - 0.601610812074 -0.140379103424 - 0.108278454012 0.603752996238 - 3 2 2 4 1 - 17.724072088063 -0.010924289126 - 1.931966216208 0.411346450832 - 0.729802293556 0.751385978202 - 0.240312768105 0.500921733087 -# -Ru qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16 - 3 - 1 0 0 4 1 - 0.475952949303 -0.339349575795 - 0.093974561964 0.855346579860 - 0.090805975878 0.025221245750 - 0.032173086614 -0.019419707967 - 2 1 1 2 1 - 0.601610812074 -0.140379103424 - 0.108278454012 0.603752996238 - 3 2 2 4 1 - 17.724072088063 -0.010924289126 - 1.931966216208 0.411346450832 - 0.729802293556 0.751385978202 - 0.240312768105 0.500921733087 -# -Rh qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.464819889439 -0.637889531302 - 0.164433770704 0.829940720983 - 0.100904129162 0.084200609617 - 0.047463719565 0.168580617555 - 2 1 1 2 1 - 0.602823706696 -0.212161652848 - 0.109238006563 1.010365696426 - 3 2 2 4 1 - 23.138661785208 -0.007964991971 - 2.272566213961 0.317841231895 - 0.901383961426 0.657566994788 - 0.298824161569 0.482595647794 -# -Rh qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17 - 3 - 1 0 0 4 1 - 0.464819889439 -0.637889531302 - 0.164433770704 0.829940720983 - 0.100904129162 0.084200609617 - 0.047463719565 0.168580617555 - 2 1 1 2 1 - 0.602823706696 -0.212161652848 - 0.109238006563 1.010365696426 - 3 2 2 4 1 - 23.138661785208 -0.007964991971 - 2.272566213961 0.317841231895 - 0.901383961426 0.657566994788 - 0.298824161569 0.482595647794 -# -Pd qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.482733435659 -0.390744174258 - 0.199227919844 0.192987410293 - 0.085665714157 0.875732111523 - 0.023722167335 0.177435280288 - 2 1 1 2 1 - 0.675119979926 -0.122966566473 - 0.090681287887 1.026357938044 - 3 2 2 4 1 - 21.570970292885 -0.010487117564 - 2.245807205928 0.463786834494 - 0.838566977733 0.770412545229 - 0.257251074051 0.503700307123 -# -Pd qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18 - 3 - 1 0 0 4 1 - 0.482733435659 -0.390744174258 - 0.199227919844 0.192987410293 - 0.085665714157 0.875732111523 - 0.023722167335 0.177435280288 - 2 1 1 2 1 - 0.675119979926 -0.122966566473 - 0.090681287887 1.026357938044 - 3 2 2 4 1 - 21.570970292885 -0.010487117564 - 2.245807205928 0.463786834494 - 0.838566977733 0.770412545229 - 0.257251074051 0.503700307123 -# -Ag qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1 - 3 - 1 0 0 4 1 - 0.529928366754 -0.367041673516 - 0.138422561742 0.631627174371 - 0.052832951127 0.133666558054 - 0.041134751203 0.129495696799 - 2 1 1 2 1 - 0.787624914478 -0.093725320300 - 0.103778104970 0.657729533183 - 3 2 2 4 1 - 20.431377292361 -0.013321291294 - 2.473272722244 0.453955283091 - 0.955388084331 0.748661541589 - 0.306153222354 0.480659981900 -# -Ag qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11 - 3 - 1 0 0 4 1 - 0.529928366754 -0.367041673516 - 0.138422561742 0.631627174371 - 0.052832951127 0.133666558054 - 0.041134751203 0.129495696799 - 2 1 1 2 1 - 0.787624914478 -0.093725320300 - 0.103778104970 0.657729533183 - 3 2 2 4 1 - 20.431377292361 -0.013321291294 - 2.473272722244 0.453955283091 - 0.955388084331 0.748661541589 - 0.306153222354 0.480659981900 -# -Ag qavg-vSZPs-GTH-q19 qavg-vSZPs-UZH-q19 qavg-vSZPs-q19 - 3 - 1 0 0 4 1 - 0.529928366754 -0.367041673516 - 0.138422561742 0.631627174371 - 0.052832951127 0.133666558054 - 0.041134751203 0.129495696799 - 2 1 1 2 1 - 0.787624914478 -0.093725320300 - 0.103778104970 0.657729533183 - 3 2 2 4 1 - 20.431377292361 -0.013321291294 - 2.473272722244 0.453955283091 - 0.955388084331 0.748661541589 - 0.306153222354 0.480659981900 -# -Cd qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2 - 3 - 1 0 0 4 1 - 0.457207759759 -0.509580431045 - 0.102435643093 0.032552837535 - 0.215762471202 0.658365289831 - 0.057972409558 0.277410008785 - 2 1 1 2 1 - 0.095398066347 0.517401991861 - 0.037173354603 0.047316878897 - 3 2 2 2 1 - 0.097948838363 0.676929888658 - 0.047243138759 -0.022465709921 -# -Cd qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12 - 3 - 1 0 0 4 1 - 0.457207759759 -0.509580431045 - 0.102435643093 0.032552837535 - 0.215762471202 0.658365289831 - 0.057972409558 0.277410008785 - 2 1 1 2 1 - 0.095398066347 0.517401991861 - 0.037173354603 0.047316878897 - 3 2 2 2 1 - 0.097948838363 0.676929888658 - 0.047243138759 -0.022465709921 -# -Cd qavg-vSZPs-GTH-q20 qavg-vSZPs-UZH-q20 qavg-vSZPs-q20 - 3 - 1 0 0 4 1 - 0.457207759759 -0.509580431045 - 0.102435643093 0.032552837535 - 0.215762471202 0.658365289831 - 0.057972409558 0.277410008785 - 2 1 1 2 1 - 0.095398066347 0.517401991861 - 0.037173354603 0.047316878897 - 3 2 2 2 1 - 0.097948838363 0.676929888658 - 0.047243138759 -0.022465709921 -# -In qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3 - 3 - 1 0 0 4 1 - 0.520634207891 -0.451363128565 - 0.319616240584 0.203402860653 - 0.169439227235 0.524788115479 - 0.054154215416 0.089335961654 - 2 1 1 4 1 - 1.434291894766 0.249828744036 - 1.184085429231 -0.374980730469 - 0.198690934063 0.402286785201 - 0.062976917781 0.225051325047 - 3 2 2 2 1 - 0.105046978925 0.711599585177 - 0.076152395899 0.022961584586 -# -In qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13 - 3 - 1 0 0 4 1 - 0.520634207891 -0.451363128565 - 0.319616240584 0.203402860653 - 0.169439227235 0.524788115479 - 0.054154215416 0.089335961654 - 2 1 1 4 1 - 1.434291894766 0.249828744036 - 1.184085429231 -0.374980730469 - 0.198690934063 0.402286785201 - 0.062976917781 0.225051325047 - 3 2 2 2 1 - 0.105046978925 0.711599585177 - 0.076152395899 0.022961584586 -# -In qavg-vSZPs-GTH-q21 qavg-vSZPs-UZH-q21 qavg-vSZPs-q21 - 3 - 1 0 0 4 1 - 0.520634207891 -0.451363128565 - 0.319616240584 0.203402860653 - 0.169439227235 0.524788115479 - 0.054154215416 0.089335961654 - 2 1 1 4 1 - 1.434291894766 0.249828744036 - 1.184085429231 -0.374980730469 - 0.198690934063 0.402286785201 - 0.062976917781 0.225051325047 - 3 2 2 2 1 - 0.105046978925 0.711599585177 - 0.076152395899 0.022961584586 -# -Sn qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4 - 3 - 1 0 0 4 1 - 0.634748186800 -0.551985130629 - 0.402185199546 0.217189362725 - 0.201172161989 0.711765653954 - 0.054913352585 0.242314051813 - 2 1 1 4 1 - 1.029879803862 -0.201962052917 - 0.234365817247 0.786786267968 - 0.083964281013 0.541629643861 - 0.052655419447 0.002145450139 - 3 2 2 2 1 - 0.195862055017 0.665995086815 - 0.096024048479 0.306833803940 -# -Sn qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14 - 3 - 1 0 0 4 1 - 0.634748186800 -0.551985130629 - 0.402185199546 0.217189362725 - 0.201172161989 0.711765653954 - 0.054913352585 0.242314051813 - 2 1 1 4 1 - 1.029879803862 -0.201962052917 - 0.234365817247 0.786786267968 - 0.083964281013 0.541629643861 - 0.052655419447 0.002145450139 - 3 2 2 2 1 - 0.195862055017 0.665995086815 - 0.096024048479 0.306833803940 -# -Sn qavg-vSZPs-GTH-q22 qavg-vSZPs-UZH-q22 qavg-vSZPs-q22 - 3 - 1 0 0 4 1 - 0.634748186800 -0.551985130629 - 0.402185199546 0.217189362725 - 0.201172161989 0.711765653954 - 0.054913352585 0.242314051813 - 2 1 1 4 1 - 1.029879803862 -0.201962052917 - 0.234365817247 0.786786267968 - 0.083964281013 0.541629643861 - 0.052655419447 0.002145450139 - 3 2 2 2 1 - 0.195862055017 0.665995086815 - 0.096024048479 0.306833803940 -# -Sb qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5 - 3 - 1 0 0 4 1 - 0.588623084675 -0.722132926631 - 0.362795381781 0.357441005679 - 0.366614719335 0.489703082908 - 0.096054466731 0.372037982775 - 2 1 1 4 1 - 0.765700233873 -0.425644550639 - 0.439431720303 0.527304867358 - 0.153128431314 0.677463338153 - 0.052201520981 0.114327532454 - 3 2 2 2 1 - 0.189750250411 0.982926661437 - 0.183577052216 0.084061834185 -# -Sb qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15 - 3 - 1 0 0 4 1 - 0.588623084675 -0.722132926631 - 0.362795381781 0.357441005679 - 0.366614719335 0.489703082908 - 0.096054466731 0.372037982775 - 2 1 1 4 1 - 0.765700233873 -0.425644550639 - 0.439431720303 0.527304867358 - 0.153128431314 0.677463338153 - 0.052201520981 0.114327532454 - 3 2 2 2 1 - 0.189750250411 0.982926661437 - 0.183577052216 0.084061834185 -# -Sb qavg-vSZPs-GTH-q23 qavg-vSZPs-UZH-q23 qavg-vSZPs-q23 - 3 - 1 0 0 4 1 - 0.588623084675 -0.722132926631 - 0.362795381781 0.357441005679 - 0.366614719335 0.489703082908 - 0.096054466731 0.372037982775 - 2 1 1 4 1 - 0.765700233873 -0.425644550639 - 0.439431720303 0.527304867358 - 0.153128431314 0.677463338153 - 0.052201520981 0.114327532454 - 3 2 2 2 1 - 0.189750250411 0.982926661437 - 0.183577052216 0.084061834185 -# -Te qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6 - 3 - 1 0 0 4 1 - 0.799656035738 -0.562742057582 - 0.454763781620 0.136698207564 - 0.324240760616 0.692554713288 - 0.105790521897 0.408983143750 - 2 1 1 4 1 - 0.809020757214 -0.488702414208 - 0.503551344010 0.585015569619 - 0.175067269874 0.613929290647 - 0.066196153055 0.162069274636 - 3 2 2 2 1 - 0.187808183780 1.000246311298 - 0.028427868921 0.160010444992 -# -Te qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16 - 3 - 1 0 0 4 1 - 0.799656035738 -0.562742057582 - 0.454763781620 0.136698207564 - 0.324240760616 0.692554713288 - 0.105790521897 0.408983143750 - 2 1 1 4 1 - 0.809020757214 -0.488702414208 - 0.503551344010 0.585015569619 - 0.175067269874 0.613929290647 - 0.066196153055 0.162069274636 - 3 2 2 2 1 - 0.187808183780 1.000246311298 - 0.028427868921 0.160010444992 -# -Te qavg-vSZPs-GTH-q24 qavg-vSZPs-UZH-q24 qavg-vSZPs-q24 - 3 - 1 0 0 4 1 - 0.799656035738 -0.562742057582 - 0.454763781620 0.136698207564 - 0.324240760616 0.692554713288 - 0.105790521897 0.408983143750 - 2 1 1 4 1 - 0.809020757214 -0.488702414208 - 0.503551344010 0.585015569619 - 0.175067269874 0.613929290647 - 0.066196153055 0.162069274636 - 3 2 2 2 1 - 0.187808183780 1.000246311298 - 0.028427868921 0.160010444992 -# -I qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7 - 3 - 1 0 0 4 1 - 2.539748656860 0.300465841167 - 1.648499440334 -0.632409230262 - 0.303299221548 0.622569143001 - 0.121657635837 0.345022579663 - 2 1 1 4 1 - 0.915471660957 -0.556432048523 - 0.685667913333 0.611751728159 - 0.212021157855 0.506711379889 - 0.084649382212 0.209583459706 - 3 2 2 2 1 - 0.256213273661 0.912239436440 - 0.165690818410 0.461262306755 -# -I qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17 - 3 - 1 0 0 4 1 - 2.539748656860 0.300465841167 - 1.648499440334 -0.632409230262 - 0.303299221548 0.622569143001 - 0.121657635837 0.345022579663 - 2 1 1 4 1 - 0.915471660957 -0.556432048523 - 0.685667913333 0.611751728159 - 0.212021157855 0.506711379889 - 0.084649382212 0.209583459706 - 3 2 2 2 1 - 0.256213273661 0.912239436440 - 0.165690818410 0.461262306755 -# -I qavg-vSZPs-GTH-q25 qavg-vSZPs-UZH-q25 qavg-vSZPs-q25 - 3 - 1 0 0 4 1 - 2.539748656860 0.300465841167 - 1.648499440334 -0.632409230262 - 0.303299221548 0.622569143001 - 0.121657635837 0.345022579663 - 2 1 1 4 1 - 0.915471660957 -0.556432048523 - 0.685667913333 0.611751728159 - 0.212021157855 0.506711379889 - 0.084649382212 0.209583459706 - 3 2 2 2 1 - 0.256213273661 0.912239436440 - 0.165690818410 0.461262306755 -# -Xe qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8 - 3 - 1 0 0 4 1 - 0.884582750100 -0.594068843798 - 0.429399585500 0.635308969585 - 0.210187016700 0.487203424206 - 0.084426833800 0.073197819834 - 2 1 1 4 1 - 0.955338484500 -0.625628230488 - 0.792794507000 0.680061477108 - 0.234748385000 0.352641199992 - 0.098258971500 0.102463159412 - 3 2 2 2 1 - 0.248954215200 0.838764505642 - 0.069005311200 0.416343242385 -# -Xe qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18 - 3 - 1 0 0 4 1 - 0.884582750100 -0.594068843798 - 0.429399585500 0.635308969585 - 0.210187016700 0.487203424206 - 0.084426833800 0.073197819834 - 2 1 1 4 1 - 0.955338484500 -0.625628230488 - 0.792794507000 0.680061477108 - 0.234748385000 0.352641199992 - 0.098258971500 0.102463159412 - 3 2 2 2 1 - 0.248954215200 0.838764505642 - 0.069005311200 0.416343242385 -# -Xe qavg-vSZPs-GTH-q26 qavg-vSZPs-UZH-q26 qavg-vSZPs-q26 - 3 - 1 0 0 4 1 - 0.884582750100 -0.594068843798 - 0.429399585500 0.635308969585 - 0.210187016700 0.487203424206 - 0.084426833800 0.073197819834 - 2 1 1 4 1 - 0.955338484500 -0.625628230488 - 0.792794507000 0.680061477108 - 0.234748385000 0.352641199992 - 0.098258971500 0.102463159412 - 3 2 2 2 1 - 0.248954215200 0.838764505642 - 0.069005311200 0.416343242385 -# -Cs qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1 - 3 - 1 0 0 4 1 - 0.348886016700 0.558909650066 - 0.291984597000 -0.721472663690 - 0.023505650500 0.393002682008 - 0.021227823900 -0.130611627934 - 2 1 1 3 1 - 0.121114670300 -0.308962826435 - 0.090376832900 0.189628784705 - 0.021432291300 0.418955088780 - 3 2 2 1 1 - 0.071371286820 1.000000000000 -# -Cs qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.348886016700 0.558909650066 - 0.291984597000 -0.721472663690 - 0.023505650500 0.393002682008 - 0.021227823900 -0.130611627934 - 2 1 1 3 1 - 0.121114670300 -0.308962826435 - 0.090376832900 0.189628784705 - 0.021432291300 0.418955088780 - 3 2 2 1 1 - 0.071371286820 1.000000000000 -# -Ba qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2 - 3 - 1 0 0 4 1 - 0.411348556512 0.474681138447 - 0.339130280962 -0.645558893362 - 0.035056206115 0.561577126799 - 0.025155131224 -0.263565655098 - 2 1 1 3 1 - 0.129169933859 -0.665976886341 - 0.102460964711 0.597513395744 - 0.025963780812 0.131802068706 - 3 2 2 1 1 - 0.191944631434 1.000000000000 -# -Ba qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.411348556512 0.474681138447 - 0.339130280962 -0.645558893362 - 0.035056206115 0.561577126799 - 0.025155131224 -0.263565655098 - 2 1 1 3 1 - 0.129169933859 -0.665976886341 - 0.102460964711 0.597513395744 - 0.025963780812 0.131802068706 - 3 2 2 1 1 - 0.191944631434 1.000000000000 -# -La qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11 - 3 - 1 0 0 4 1 - 0.510447541004 0.073342965620 - 0.232568991657 -0.508450352357 - 0.093461369063 0.332510208177 - 0.036881509530 0.018895127757 - 2 1 1 2 1 - 0.185878523485 -0.318180419305 - 0.065415528843 0.199958311512 - 3 2 2 4 1 - 3.457127555562 -0.013807439673 - 0.429709520935 0.525124064555 - 0.174798868880 0.580619039822 - 0.069780167371 0.148642584976 -# -Hf qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12 - 3 - 1 0 0 4 1 - 0.724514793619 0.111046077754 - 0.433429726025 -0.477009688688 - 0.112921100437 0.587319808481 - 0.037983414036 0.224018311038 - 2 1 1 2 1 - 0.462647522128 -0.106538736641 - 0.083340618281 0.497291888140 - 3 2 2 4 1 - 7.192840361706 -0.011652403011 - 0.895852760330 0.422171712606 - 0.308172842792 0.712345792990 - 0.097876721645 0.323133623996 -# -Ta qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5 - 3 - 1 0 0 4 1 - 0.491688555314 -0.932480925231 - 0.544421204664 0.672710834284 - 0.145856926284 0.391817169652 - 0.039254018382 0.045875316266 - 2 1 1 2 1 - 0.416518710018 -0.257612345589 - 0.103483422093 0.923721038230 - 3 2 2 4 1 - 6.748241543501 -0.021510356403 - 0.962005182672 0.631656210633 - 0.338464077394 0.973648761187 - 0.109300172147 0.367716503380 -# -Ta qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13 - 3 - 1 0 0 4 1 - 0.491688555314 -0.932480925231 - 0.544421204664 0.672710834284 - 0.145856926284 0.391817169652 - 0.039254018382 0.045875316266 - 2 1 1 2 1 - 0.416518710018 -0.257612345589 - 0.103483422093 0.923721038230 - 3 2 2 4 1 - 6.748241543501 -0.021510356403 - 0.962005182672 0.631656210633 - 0.338464077394 0.973648761187 - 0.109300172147 0.367716503380 -# -W qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6 - 3 - 1 0 0 4 1 - 0.364746405553 -0.581110381976 - 0.199690056894 0.309415057709 - 0.135478697775 0.530423686853 - 0.039140964524 0.128894964341 - 2 1 1 2 1 - 0.530073393259 -0.152531372437 - 0.102967904348 0.489708176540 - 3 2 2 4 1 - 7.461981275553 -0.017020915278 - 1.067419265643 0.510814794868 - 0.405361467941 0.745983681405 - 0.142448059195 0.390393722036 -# -W qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14 - 3 - 1 0 0 4 1 - 0.364746405553 -0.581110381976 - 0.199690056894 0.309415057709 - 0.135478697775 0.530423686853 - 0.039140964524 0.128894964341 - 2 1 1 2 1 - 0.530073393259 -0.152531372437 - 0.102967904348 0.489708176540 - 3 2 2 4 1 - 7.461981275553 -0.017020915278 - 1.067419265643 0.510814794868 - 0.405361467941 0.745983681405 - 0.142448059195 0.390393722036 -# -Re qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7 - 3 - 1 0 0 4 1 - 0.426290755363 -0.455658491559 - 0.144489428907 0.696091902278 - 0.050945459317 0.156383367882 - 0.052588323052 -0.015576260261 - 2 1 1 2 1 - 0.529246054286 -0.134621194020 - 0.108334047068 0.344688711514 - 3 2 2 4 1 - 7.123824932354 -0.022605482280 - 1.175104961996 0.517818301477 - 0.465541980220 0.736929346798 - 0.165173635334 0.401882999109 -# -Re qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15 - 3 - 1 0 0 4 1 - 0.426290755363 -0.455658491559 - 0.144489428907 0.696091902278 - 0.050945459317 0.156383367882 - 0.052588323052 -0.015576260261 - 2 1 1 2 1 - 0.529246054286 -0.134621194020 - 0.108334047068 0.344688711514 - 3 2 2 4 1 - 7.123824932354 -0.022605482280 - 1.175104961996 0.517818301477 - 0.465541980220 0.736929346798 - 0.165173635334 0.401882999109 -# -Os qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8 - 3 - 1 0 0 4 1 - 0.439894413539 -0.457795240072 - 0.146349067967 0.812279970723 - 0.056562029830 0.302231368738 - 0.021358048891 0.039825823716 - 2 1 1 2 1 - 0.581303228620 -0.179421073992 - 0.113364293246 0.768540254552 - 3 2 2 4 1 - 7.124162412998 -0.026335217924 - 1.226564310695 0.570378268620 - 0.465273805235 0.738861869593 - 0.159391248677 0.343003156814 -# -Os qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16 - 3 - 1 0 0 4 1 - 0.439894413539 -0.457795240072 - 0.146349067967 0.812279970723 - 0.056562029830 0.302231368738 - 0.021358048891 0.039825823716 - 2 1 1 2 1 - 0.581303228620 -0.179421073992 - 0.113364293246 0.768540254552 - 3 2 2 4 1 - 7.124162412998 -0.026335217924 - 1.226564310695 0.570378268620 - 0.465273805235 0.738861869593 - 0.159391248677 0.343003156814 -# -Ir qavg-vSZPs-GTH-q9 qavg-vSZPs-UZH-q9 qavg-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.452586635668 -0.561645878343 - 0.230872947104 0.554010430908 - 0.095643290078 0.384141523646 - 0.048719874387 0.077899583310 - 2 1 1 2 1 - 0.570096493393 -0.168481842724 - 0.123672801460 0.693813554395 - 3 2 2 4 1 - 8.960840082824 -0.018139240354 - 1.248790077019 0.620126260667 - 0.453015919045 0.714775970468 - 0.151069752913 0.243437406994 -# -Ir qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17 - 3 - 1 0 0 4 1 - 0.452586635668 -0.561645878343 - 0.230872947104 0.554010430908 - 0.095643290078 0.384141523646 - 0.048719874387 0.077899583310 - 2 1 1 2 1 - 0.570096493393 -0.168481842724 - 0.123672801460 0.693813554395 - 3 2 2 4 1 - 8.960840082824 -0.018139240354 - 1.248790077019 0.620126260667 - 0.453015919045 0.714775970468 - 0.151069752913 0.243437406994 -# -Pt qavg-vSZPs-GTH-q10 qavg-vSZPs-UZH-q10 qavg-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.516588549664 -0.401989785772 - 0.126319629855 0.879190938820 - 0.154350538167 0.036332112893 - 0.033427992396 0.289020598047 - 2 1 1 2 1 - 0.669829462066 -0.143629457422 - 0.096454257547 0.975656535530 - 3 2 2 4 1 - 8.789126032648 -0.022390325566 - 1.358170042681 0.614083198661 - 0.512240862024 0.697050820036 - 0.167953114938 0.328064148838 -# -Pt qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18 - 3 - 1 0 0 4 1 - 0.516588549664 -0.401989785772 - 0.126319629855 0.879190938820 - 0.154350538167 0.036332112893 - 0.033427992396 0.289020598047 - 2 1 1 2 1 - 0.669829462066 -0.143629457422 - 0.096454257547 0.975656535530 - 3 2 2 4 1 - 8.789126032648 -0.022390325566 - 1.358170042681 0.614083198661 - 0.512240862024 0.697050820036 - 0.167953114938 0.328064148838 -# -Au qavg-vSZPs-GTH-q1 qavg-vSZPs-UZH-q1 qavg-vSZPs-q1 - 3 - 1 0 0 4 1 - 0.477643759529 -0.516525225657 - 0.204863835498 0.691189445139 - 0.096300536632 0.091455550911 - 0.052053997095 0.302746280797 - 2 1 1 2 1 - 0.689054777792 -0.148193411880 - 0.113787074292 0.739673758026 - 3 2 2 4 1 - 9.149086219652 -0.023575497192 - 1.445217477263 0.634297508013 - 0.562445713004 0.679453691997 - 0.198449186775 0.320660862666 -# -Au qavg-vSZPs-GTH-q11 qavg-vSZPs-UZH-q11 qavg-vSZPs-q11 - 3 - 1 0 0 4 1 - 0.477643759529 -0.516525225657 - 0.204863835498 0.691189445139 - 0.096300536632 0.091455550911 - 0.052053997095 0.302746280797 - 2 1 1 2 1 - 0.689054777792 -0.148193411880 - 0.113787074292 0.739673758026 - 3 2 2 4 1 - 9.149086219652 -0.023575497192 - 1.445217477263 0.634297508013 - 0.562445713004 0.679453691997 - 0.198449186775 0.320660862666 -# -Au qavg-vSZPs-GTH-q19 qavg-vSZPs-UZH-q19 qavg-vSZPs-q19 - 3 - 1 0 0 4 1 - 0.477643759529 -0.516525225657 - 0.204863835498 0.691189445139 - 0.096300536632 0.091455550911 - 0.052053997095 0.302746280797 - 2 1 1 2 1 - 0.689054777792 -0.148193411880 - 0.113787074292 0.739673758026 - 3 2 2 4 1 - 9.149086219652 -0.023575497192 - 1.445217477263 0.634297508013 - 0.562445713004 0.679453691997 - 0.198449186775 0.320660862666 -# -Hg qavg-vSZPs-GTH-q2 qavg-vSZPs-UZH-q2 qavg-vSZPs-q2 - 3 - 1 0 0 4 1 - 0.474833146324 -0.561383751237 - 1.010267655578 0.040073354058 - 0.251059805596 0.618619435317 - 0.068345270225 0.291059528921 - 2 1 1 2 1 - 0.718865803192 -0.105509104466 - 0.114766392863 0.635971388566 - 3 2 2 2 1 - 0.065791421595 0.450501548692 - 0.035222071474 0.836031605704 -# -Hg qavg-vSZPs-GTH-q12 qavg-vSZPs-UZH-q12 qavg-vSZPs-q12 - 3 - 1 0 0 4 1 - 0.474833146324 -0.561383751237 - 1.010267655578 0.040073354058 - 0.251059805596 0.618619435317 - 0.068345270225 0.291059528921 - 2 1 1 2 1 - 0.718865803192 -0.105509104466 - 0.114766392863 0.635971388566 - 3 2 2 2 1 - 0.065791421595 0.450501548692 - 0.035222071474 0.836031605704 -# -Hg qavg-vSZPs-GTH-q20 qavg-vSZPs-UZH-q20 qavg-vSZPs-q20 - 3 - 1 0 0 4 1 - 0.474833146324 -0.561383751237 - 1.010267655578 0.040073354058 - 0.251059805596 0.618619435317 - 0.068345270225 0.291059528921 - 2 1 1 2 1 - 0.718865803192 -0.105509104466 - 0.114766392863 0.635971388566 - 3 2 2 2 1 - 0.065791421595 0.450501548692 - 0.035222071474 0.836031605704 -# -Tl qavg-vSZPs-GTH-q3 qavg-vSZPs-UZH-q3 qavg-vSZPs-q3 - 3 - 1 0 0 4 1 - 0.400537835179 -0.633590099835 - 0.295115477185 0.054154198373 - 0.238046181118 0.763150050131 - 0.054988365179 0.133336591330 - 2 1 1 4 1 - 1.187450524019 0.473273238563 - 1.073445787348 -0.592898807762 - 0.176860212257 0.430257585050 - 0.058889585056 0.231067111138 - 3 2 2 2 1 - 0.663831903366 0.084988196347 - 0.090849096761 0.949636558910 -# -Tl qavg-vSZPs-GTH-q13 qavg-vSZPs-UZH-q13 qavg-vSZPs-q13 - 3 - 1 0 0 4 1 - 0.400537835179 -0.633590099835 - 0.295115477185 0.054154198373 - 0.238046181118 0.763150050131 - 0.054988365179 0.133336591330 - 2 1 1 4 1 - 1.187450524019 0.473273238563 - 1.073445787348 -0.592898807762 - 0.176860212257 0.430257585050 - 0.058889585056 0.231067111138 - 3 2 2 2 1 - 0.663831903366 0.084988196347 - 0.090849096761 0.949636558910 -# -Tl qavg-vSZPs-GTH-q21 qavg-vSZPs-UZH-q21 qavg-vSZPs-q21 - 3 - 1 0 0 4 1 - 0.400537835179 -0.633590099835 - 0.295115477185 0.054154198373 - 0.238046181118 0.763150050131 - 0.054988365179 0.133336591330 - 2 1 1 4 1 - 1.187450524019 0.473273238563 - 1.073445787348 -0.592898807762 - 0.176860212257 0.430257585050 - 0.058889585056 0.231067111138 - 3 2 2 2 1 - 0.663831903366 0.084988196347 - 0.090849096761 0.949636558910 -# -Pb qavg-vSZPs-GTH-q4 qavg-vSZPs-UZH-q4 qavg-vSZPs-q4 - 3 - 1 0 0 4 1 - 0.596124673518 -0.560475056952 - 0.375495929469 0.172067357492 - 0.223525467125 0.757340416278 - 0.064546293775 0.243992205044 - 2 1 1 4 1 - 0.532767222561 -0.436116136494 - 0.267086025369 0.722811821942 - 0.078799266423 0.492389911210 - 0.058184409798 -0.048126832526 - 3 2 2 2 1 - 0.230184776462 0.334827593505 - 0.092183490038 0.965058534851 -# -Pb qavg-vSZPs-GTH-q14 qavg-vSZPs-UZH-q14 qavg-vSZPs-q14 - 3 - 1 0 0 4 1 - 0.596124673518 -0.560475056952 - 0.375495929469 0.172067357492 - 0.223525467125 0.757340416278 - 0.064546293775 0.243992205044 - 2 1 1 4 1 - 0.532767222561 -0.436116136494 - 0.267086025369 0.722811821942 - 0.078799266423 0.492389911210 - 0.058184409798 -0.048126832526 - 3 2 2 2 1 - 0.230184776462 0.334827593505 - 0.092183490038 0.965058534851 -# -Pb qavg-vSZPs-GTH-q22 qavg-vSZPs-UZH-q22 qavg-vSZPs-q22 - 3 - 1 0 0 4 1 - 0.596124673518 -0.560475056952 - 0.375495929469 0.172067357492 - 0.223525467125 0.757340416278 - 0.064546293775 0.243992205044 - 2 1 1 4 1 - 0.532767222561 -0.436116136494 - 0.267086025369 0.722811821942 - 0.078799266423 0.492389911210 - 0.058184409798 -0.048126832526 - 3 2 2 2 1 - 0.230184776462 0.334827593505 - 0.092183490038 0.965058534851 -# -Bi qavg-vSZPs-GTH-q5 qavg-vSZPs-UZH-q5 qavg-vSZPs-q5 - 3 - 1 0 0 4 1 - 0.866332590571 -0.419317344160 - 0.401909906829 0.158385616082 - 0.195677595218 0.890294359712 - 0.062128757674 0.186669927942 - 2 1 1 4 1 - 0.653801970900 -0.399146307225 - 0.318820143943 0.578145392645 - 0.147985516875 0.461368294777 - 0.062247321847 0.222925495587 - 3 2 2 2 1 - 0.109478278389 0.243969240735 - 0.110990799135 0.939280920370 -# -Bi qavg-vSZPs-GTH-q15 qavg-vSZPs-UZH-q15 qavg-vSZPs-q15 - 3 - 1 0 0 4 1 - 0.866332590571 -0.419317344160 - 0.401909906829 0.158385616082 - 0.195677595218 0.890294359712 - 0.062128757674 0.186669927942 - 2 1 1 4 1 - 0.653801970900 -0.399146307225 - 0.318820143943 0.578145392645 - 0.147985516875 0.461368294777 - 0.062247321847 0.222925495587 - 3 2 2 2 1 - 0.109478278389 0.243969240735 - 0.110990799135 0.939280920370 -# -Bi qavg-vSZPs-GTH-q23 qavg-vSZPs-UZH-q23 qavg-vSZPs-q23 - 3 - 1 0 0 4 1 - 0.866332590571 -0.419317344160 - 0.401909906829 0.158385616082 - 0.195677595218 0.890294359712 - 0.062128757674 0.186669927942 - 2 1 1 4 1 - 0.653801970900 -0.399146307225 - 0.318820143943 0.578145392645 - 0.147985516875 0.461368294777 - 0.062247321847 0.222925495587 - 3 2 2 2 1 - 0.109478278389 0.243969240735 - 0.110990799135 0.939280920370 -# -Po qavg-vSZPs-GTH-q6 qavg-vSZPs-UZH-q6 qavg-vSZPs-q6 - 3 - 1 0 0 4 1 - 0.648393762285 -0.650375726163 - 0.585300316302 0.116390661351 - 0.370463199590 0.709356840860 - 0.104393011288 0.217659023924 - 2 1 1 4 1 - 0.751171736245 -0.342810840468 - 0.294423479099 0.771522537305 - 0.134863049801 0.342482043434 - 0.076589185879 0.259817311582 - 3 2 2 2 1 - 0.160404146887 1.032777952473 - 0.037826241386 0.223379870926 -# -Po qavg-vSZPs-GTH-q16 qavg-vSZPs-UZH-q16 qavg-vSZPs-q16 - 3 - 1 0 0 4 1 - 0.648393762285 -0.650375726163 - 0.585300316302 0.116390661351 - 0.370463199590 0.709356840860 - 0.104393011288 0.217659023924 - 2 1 1 4 1 - 0.751171736245 -0.342810840468 - 0.294423479099 0.771522537305 - 0.134863049801 0.342482043434 - 0.076589185879 0.259817311582 - 3 2 2 2 1 - 0.160404146887 1.032777952473 - 0.037826241386 0.223379870926 -# -Po qavg-vSZPs-GTH-q24 qavg-vSZPs-UZH-q24 qavg-vSZPs-q24 - 3 - 1 0 0 4 1 - 0.648393762285 -0.650375726163 - 0.585300316302 0.116390661351 - 0.370463199590 0.709356840860 - 0.104393011288 0.217659023924 - 2 1 1 4 1 - 0.751171736245 -0.342810840468 - 0.294423479099 0.771522537305 - 0.134863049801 0.342482043434 - 0.076589185879 0.259817311582 - 3 2 2 2 1 - 0.160404146887 1.032777952473 - 0.037826241386 0.223379870926 -# -At qavg-vSZPs-GTH-q7 qavg-vSZPs-UZH-q7 qavg-vSZPs-q7 - 3 - 1 0 0 4 1 - 0.697731312967 -0.480292196868 - 0.505536138465 0.081505251906 - 0.410489983452 0.492632960452 - 0.130144901699 0.238521985864 - 2 1 1 4 1 - 0.948554952553 -0.291532044876 - 0.326876027982 0.781843724497 - 0.141714404391 0.707546264300 - 0.076012173239 0.285661272273 - 3 2 2 2 1 - 0.180642786046 0.338699113913 - 0.161202104918 0.904270883819 -# -At qavg-vSZPs-GTH-q17 qavg-vSZPs-UZH-q17 qavg-vSZPs-q17 - 3 - 1 0 0 4 1 - 0.697731312967 -0.480292196868 - 0.505536138465 0.081505251906 - 0.410489983452 0.492632960452 - 0.130144901699 0.238521985864 - 2 1 1 4 1 - 0.948554952553 -0.291532044876 - 0.326876027982 0.781843724497 - 0.141714404391 0.707546264300 - 0.076012173239 0.285661272273 - 3 2 2 2 1 - 0.180642786046 0.338699113913 - 0.161202104918 0.904270883819 -# -At qavg-vSZPs-GTH-q25 qavg-vSZPs-UZH-q25 qavg-vSZPs-q25 - 3 - 1 0 0 4 1 - 0.697731312967 -0.480292196868 - 0.505536138465 0.081505251906 - 0.410489983452 0.492632960452 - 0.130144901699 0.238521985864 - 2 1 1 4 1 - 0.948554952553 -0.291532044876 - 0.326876027982 0.781843724497 - 0.141714404391 0.707546264300 - 0.076012173239 0.285661272273 - 3 2 2 2 1 - 0.180642786046 0.338699113913 - 0.161202104918 0.904270883819 -# -Rn qavg-vSZPs-GTH-q8 qavg-vSZPs-UZH-q8 qavg-vSZPs-q8 - 3 - 1 0 0 4 1 - 0.884470285879 -0.363627748852 - 0.289158215874 0.707586800188 - 0.251356999318 0.082104507948 - 0.045166012970 0.028283744547 - 2 1 1 4 1 - 0.949409144847 -0.386209178731 - 0.477802585211 0.563657828761 - 0.203857776873 1.117211842433 - 0.080527466065 0.252067811774 - 3 2 2 2 1 - 0.231967256811 0.214219640384 - 0.082192037922 0.472541952724 -# -Rn qavg-vSZPs-GTH-q18 qavg-vSZPs-UZH-q18 qavg-vSZPs-q18 - 3 - 1 0 0 4 1 - 0.884470285879 -0.363627748852 - 0.289158215874 0.707586800188 - 0.251356999318 0.082104507948 - 0.045166012970 0.028283744547 - 2 1 1 4 1 - 0.949409144847 -0.386209178731 - 0.477802585211 0.563657828761 - 0.203857776873 1.117211842433 - 0.080527466065 0.252067811774 - 3 2 2 2 1 - 0.231967256811 0.214219640384 - 0.082192037922 0.472541952724 -# -Rn qavg-vSZPs-GTH-q26 qavg-vSZPs-UZH-q26 qavg-vSZPs-q26 - 3 - 1 0 0 4 1 - 0.884470285879 -0.363627748852 - 0.289158215874 0.707586800188 - 0.251356999318 0.082104507948 - 0.045166012970 0.028283744547 - 2 1 1 4 1 - 0.949409144847 -0.386209178731 - 0.477802585211 0.563657828761 - 0.203857776873 1.117211842433 - 0.080527466065 0.252067811774 - 3 2 2 2 1 - 0.231967256811 0.214219640384 - 0.082192037922 0.472541952724 -# - -# ---- q-vSZPs orbital basis for UZH GTH potentials ---- -H qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1 - 2 - 1 0 0 8 1 - 296.062976609000 0.001094938603 - 47.978093558000 0.007232673808 - 11.938852410600 0.033900496668 - 3.458916403100 0.139134792278 - 1.126993134100 0.383006536036 - 0.467753590700 0.546768440772 - 0.209889335600 0.570047999661 - 0.074195636100 0.456983915533 - 2 1 1 3 1 - 1.921229682200 0.225534169439 - 0.614558468300 0.529137040880 - 0.227306166800 0.818014871737 -# -He qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2 - 2 - 1 0 0 8 1 - 325.319388983700 0.002854629407 - 53.852944329000 0.019444871584 - 13.050830973500 0.090646655244 - 3.871360218800 0.290683649126 - 1.210839170400 0.614426575252 - 0.453342411400 0.613780870198 - 0.247529831900 0.048534830589 - 0.200284313400 0.387682015711 - 2 1 1 2 1 - 0.661399361800 0.081445557271 - 0.142916697800 0.996677792068 -# -Li qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1 - 3 - 1 0 0 5 1 - 3.704307690700 0.009014631583 - 0.563748612300 -0.174365082841 - 0.145535085700 0.011531255465 - 0.068660844900 0.477879489522 - 0.029501019900 0.860821571491 - 2 1 1 4 1 - 1.743786754000 0.039191798092 - 0.473088072800 0.081329955105 - 0.157043664200 0.401097346159 - 0.059977355400 0.911575756736 - 3 2 2 2 1 - 0.383006765900 -0.022316556162 - 0.095503585800 0.999750954649 -# -Li qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3 - 3 - 1 0 0 5 1 - 3.704307690700 0.009014631583 - 0.563748612300 -0.174365082841 - 0.145535085700 0.011531255465 - 0.068660844900 0.477879489522 - 0.029501019900 0.860821571491 - 2 1 1 4 1 - 1.743786754000 0.039191798092 - 0.473088072800 0.081329955105 - 0.157043664200 0.401097346159 - 0.059977355400 0.911575756736 - 3 2 2 2 1 - 0.383006765900 -0.022316556162 - 0.095503585800 0.999750954649 -# -Be qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2 - 3 - 1 0 0 6 1 - 7.407769419900 0.010709343314 - 1.235543804000 -0.245600830093 - 0.443304867000 0.067262101177 - 0.178837597400 0.637713588792 - 0.062682628200 0.726732405285 - 0.019423969500 0.014924535089 - 2 1 1 4 1 - 2.765507512100 0.053812959774 - 0.656515983000 0.227558513557 - 0.214291231600 0.527995660647 - 0.060518154000 0.816420155683 - 3 2 2 2 1 - 0.460161450400 0.275646854871 - 0.090867588400 0.961258972077 -# -Be qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4 - 3 - 1 0 0 6 1 - 7.407769419900 0.010709343314 - 1.235543804000 -0.245600830093 - 0.443304867000 0.067262101177 - 0.178837597400 0.637713588792 - 0.062682628200 0.726732405285 - 0.019423969500 0.014924535089 - 2 1 1 4 1 - 2.765507512100 0.053812959774 - 0.656515983000 0.227558513557 - 0.214291231600 0.527995660647 - 0.060518154000 0.816420155683 - 3 2 2 2 1 - 0.460161450400 0.275646854871 - 0.090867588400 0.961258972077 -# -B qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3 - 3 - 1 0 0 6 1 - 1.543913135600 -0.558205969785 - 1.208982424900 0.431174832550 - 0.305844214700 0.553133516690 - 0.116024970300 0.415859407822 - 0.068223593600 0.098425354931 - 0.050226893500 0.117945217026 - 2 1 1 5 1 - 8.976901062800 0.021752739949 - 2.365798048300 0.123294941608 - 0.694366643200 0.483543940070 - 0.232848456100 0.608603853341 - 0.076186266700 0.616532061939 - 3 2 2 2 1 - 0.691389992300 0.362707867328 - 0.162923545500 0.931902893535 -# -C qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4 - 3 - 1 0 0 6 1 - 2.196943561700 -0.644476888454 - 1.924970150000 0.554128761846 - 0.501852765400 0.366293040630 - 0.196630894300 0.353152879529 - 0.137769088300 0.035881198403 - 0.076256610200 0.131969114611 - 2 1 1 6 1 - 22.529456641400 0.009073459801 - 6.153309964400 0.069443879406 - 2.167863133900 0.221813287119 - 0.772385089700 0.560176223748 - 0.280651266700 0.554096822347 - 0.095436788400 0.570152080949 - 3 2 2 3 1 - 2.719406803000 0.092714297910 - 0.718581538000 0.434577927946 - 0.171745376400 0.895849364294 -# -N qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5 - 3 - 1 0 0 6 1 - 2.698695445800 -0.630237097246 - 2.250403115300 0.595083342343 - 0.617117799100 0.387689276928 - 0.311679358000 0.268937754320 - 0.163803151600 0.141983331610 - 0.067531417400 0.076728477906 - 2 1 1 6 1 - 27.228763724000 0.016870235701 - 7.060676073900 0.116234236409 - 2.348363813500 0.344018434628 - 0.848578033300 0.656228517952 - 0.298679964900 0.612833542649 - 0.090929653600 0.248305246220 - 3 2 2 3 1 - 1.944851650900 0.220675070107 - 0.650462622800 0.655940629721 - 0.184031394500 0.721834055524 -# -O qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6 - 3 - 1 0 0 6 1 - 3.496289378600 -0.598646143005 - 2.828897466900 0.592890306291 - 0.724912092600 0.472083084600 - 0.336116361200 0.210070160881 - 0.238742676200 0.127427196509 - 0.098562533900 0.082911268850 - 2 1 1 6 1 - 37.305012350500 0.017945364648 - 9.614296908300 0.118990846318 - 3.082751075000 0.358341532926 - 1.093105544700 0.624238309996 - 0.384058023500 0.622792822938 - 0.121250702500 0.282074671304 - 3 2 2 3 1 - 3.450570634300 0.144809570395 - 0.908818852500 0.785119884532 - 0.276666331400 0.602176847142 -# -F qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7 - 3 - 1 0 0 6 1 - 6.822960676000 -0.480192827319 - 5.190441242900 0.299808567014 - 1.369234679100 0.526105118424 - 0.701609114800 0.363522036144 - 0.425957412500 0.496347581452 - 0.160575139500 0.155672360192 - 2 1 1 6 1 - 53.696723784900 0.017469948330 - 14.889396712400 0.101103389549 - 4.749584307800 0.307072470998 - 1.689824464700 0.582900766060 - 0.568811179300 0.675611766051 - 0.178079071400 0.314570884829 - 3 2 2 2 1 - 2.036386372600 0.304079055586 - 0.602663109800 0.952646801261 -# -Ne qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8 - 3 - 1 0 0 6 1 - 8.836211599500 -0.435798474664 - 7.489627979800 0.281699220935 - 1.752358108100 0.515384476846 - 0.693161411400 0.656802487579 - 0.310835666600 0.173873194713 - 0.174849323900 0.059014268631 - 2 1 1 6 1 - 71.475244035200 0.014648498955 - 18.515749126300 0.103455634903 - 6.035115860000 0.310192758741 - 2.160710977400 0.583003927036 - 0.733997386800 0.667919726218 - 0.235563632200 0.326882954434 - 3 2 2 2 1 - 1.832390159200 0.211705215052 - 0.435390470700 0.977333567376 -# -Na qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1 - 3 - 1 0 0 4 1 - 2.204956680100 0.016954649552 - 0.537805889000 -0.249854027575 - 0.071584441100 0.389377118584 - 0.027562896700 0.886380823510 - 2 1 1 4 1 - 0.424813610100 -0.103149102342 - 0.258131695400 0.086215196875 - 0.080076222800 0.346498286648 - 0.023663303000 0.928367459503 - 3 2 2 2 1 - 0.405819002800 0.098463300080 - 0.097666096900 0.995140682787 -# -Na qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9 - 3 - 1 0 0 4 1 - 2.204956680100 0.016954649552 - 0.537805889000 -0.249854027575 - 0.071584441100 0.389377118584 - 0.027562896700 0.886380823510 - 2 1 1 4 1 - 0.424813610100 -0.103149102342 - 0.258131695400 0.086215196875 - 0.080076222800 0.346498286648 - 0.023663303000 0.928367459503 - 3 2 2 2 1 - 0.405819002800 0.098463300080 - 0.097666096900 0.995140682787 -# -Mg qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2 - 3 - 1 0 0 4 1 - 2.633483688300 0.026568004925 - 0.790889087400 -0.278777638501 - 0.130398930100 0.518689926657 - 0.051771832900 0.807798198420 - 2 1 1 3 1 - 0.851599586700 -0.043305182803 - 0.172428010200 0.257231299858 - 0.057667921800 0.965379054836 - 3 2 2 2 1 - 0.418609607700 0.036446661058 - 0.100916037800 0.999335599735 -# -Mg qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10 - 3 - 1 0 0 4 1 - 2.633483688300 0.026568004925 - 0.790889087400 -0.278777638501 - 0.130398930100 0.518689926657 - 0.051771832900 0.807798198420 - 2 1 1 3 1 - 0.851599586700 -0.043305182803 - 0.172428010200 0.257231299858 - 0.057667921800 0.965379054836 - 3 2 2 2 1 - 0.418609607700 0.036446661058 - 0.100916037800 0.999335599735 -# -Al qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3 - 3 - 1 0 0 5 1 - 3.292219273900 0.039235653940 - 1.040880081800 -0.353666366357 - 0.371230840400 0.093698715904 - 0.167601225600 0.685148372891 - 0.064901427400 0.628627809224 - 2 1 1 4 1 - 0.883585948300 -0.136556632717 - 0.407380507700 0.281526172259 - 0.142416835800 0.590417796561 - 0.054112069700 0.743977234798 - 3 2 2 2 1 - 0.505899567700 0.269905311717 - 0.133075768800 0.962886869111 -# -Si qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4 - 3 - 1 0 0 6 1 - 4.248465912400 0.039689998645 - 1.325450262800 -0.386661148485 - 0.307178029600 0.546055068668 - 0.129284844700 0.694683049050 - 0.096571945300 0.162728091060 - 0.052415127900 0.204148847618 - 2 1 1 4 1 - 1.206574811800 -0.102311864671 - 0.499656329800 0.312923121317 - 0.188911649300 0.672985235022 - 0.070108538100 0.662346039419 - 3 2 2 2 1 - 1.058905768900 0.153316945134 - 0.287160827000 0.988177066287 -# -P qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5 - 3 - 1 0 0 5 1 - 7.961124478200 0.029007169523 - 1.458971223300 -0.384247469455 - 0.434587147900 0.501054464707 - 0.186532266900 0.739421734146 - 0.066346664300 0.231759333800 - 2 1 1 5 1 - 1.171333739600 -0.180995702039 - 0.771128609500 0.360176044932 - 0.337609316500 0.626407529703 - 0.160209704400 0.574600802595 - 0.067195768600 0.339059429732 - 3 2 2 2 1 - 1.658061830500 0.221443316176 - 0.364905987400 0.975173244978 -# -S qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6 - 3 - 1 0 0 5 1 - 7.465198298800 0.041341580158 - 1.932955335000 -0.403643182774 - 0.520510097700 0.521614759214 - 0.230275427600 0.727481296029 - 0.086021046300 0.184532007110 - 2 1 1 5 1 - 1.637550269700 -0.251110559771 - 1.136252169900 0.384479159707 - 0.422396138900 0.644415568954 - 0.186096838000 0.564547331449 - 0.079461376300 0.234806617383 - 3 2 2 2 1 - 1.618198226800 0.266171379643 - 0.373570045200 0.963925721547 -# -Cl qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7 - 3 - 1 0 0 5 1 - 16.437969080300 0.019144675860 - 2.131056149700 -0.394186839441 - 0.701850451600 0.483675027785 - 0.295051084600 0.748615701264 - 0.111318131200 0.223345508834 - 2 1 1 5 1 - 2.685226209400 -0.142734616895 - 1.633465824300 0.173387426471 - 0.647154015400 0.604507675207 - 0.263279872600 0.685213191656 - 0.104096201100 0.338551299034 - 3 2 2 2 1 - 2.096502197800 0.257977410388 - 0.485126735500 0.966150948729 -# -Ar qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8 - 3 - 1 0 0 5 1 - 17.207782073300 0.008965761323 - 2.281101885900 -0.599160935327 - 1.747947880500 0.445562987253 - 0.465467414700 0.626490824491 - 0.168272878100 0.223402461762 - 2 1 1 5 1 - 3.232366472400 -0.082289098983 - 1.126163176400 0.493201990881 - 0.439879009700 0.764963417525 - 0.233485431100 0.248953682360 - 0.126667051500 0.320676369986 - 3 2 2 2 1 - 1.735046394100 0.314088492116 - 0.363412067900 0.949393711334 -# -K qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1 - 3 - 1 0 0 4 1 - 0.910515236600 0.059466080540 - 0.303732208900 -0.377860031173 - 0.044310882600 0.523186275154 - 0.018324331800 0.761552167351 - 2 1 1 3 1 - 0.206976730900 -0.065163355065 - 0.074199063600 0.236409099762 - 0.024500032100 0.969466077130 - 3 2 2 2 1 - 0.594800023100 0.274111074449 - 0.122583957000 0.961698039337 -# -K qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.910515236600 0.059466080540 - 0.303732208900 -0.377860031173 - 0.044310882600 0.523186275154 - 0.018324331800 0.761552167351 - 2 1 1 3 1 - 0.206976730900 -0.065163355065 - 0.074199063600 0.236409099762 - 0.024500032100 0.969466077130 - 3 2 2 2 1 - 0.594800023100 0.274111074449 - 0.122583957000 0.961698039337 -# -Ca qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2 - 3 - 1 0 0 4 1 - 0.895118547700 0.097939362207 - 0.461222060400 -0.321026534823 - 0.051465849800 0.941791557767 - 0.039263435400 -0.019455256101 - 2 1 1 3 1 - 0.347048065000 -0.035562720504 - 0.083209458500 0.500315453154 - 0.026426148400 0.865112559293 - 3 2 2 2 1 - 1.090479381600 0.323650729407 - 0.211397929300 0.946176624819 -# -Ca qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.895118547700 0.097939362207 - 0.461222060400 -0.321026534823 - 0.051465849800 0.941791557767 - 0.039263435400 -0.019455256101 - 2 1 1 3 1 - 0.347048065000 -0.035562720504 - 0.083209458500 0.500315453154 - 0.026426148400 0.865112559293 - 3 2 2 2 1 - 1.090479381600 0.323650729407 - 0.211397929300 0.946176624819 -# -Sc qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3 - 3 - 1 0 0 5 1 - 0.830670745100 0.080222190605 - 0.465463418600 -0.379045915525 - 0.157184270100 0.007600285601 - 0.109532467500 0.358493674424 - 0.040375205800 0.849301545457 - 2 1 1 3 1 - 0.452055379300 -0.128315317007 - 0.157649980500 0.009168916001 - 0.115901561000 0.991691035757 - 3 2 2 6 1 - 35.399393937900 0.011193188302 - 9.223713012200 0.087287592413 - 2.980209700200 0.289725692743 - 1.060321312600 0.520489729478 - 0.362047970100 0.552128118883 - 0.125040920200 0.576679801586 -# -Sc qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11 - 3 - 1 0 0 5 1 - 0.830670745100 0.080222190605 - 0.465463418600 -0.379045915525 - 0.157184270100 0.007600285601 - 0.109532467500 0.358493674424 - 0.040375205800 0.849301545457 - 2 1 1 3 1 - 0.452055379300 -0.128315317007 - 0.157649980500 0.009168916001 - 0.115901561000 0.991691035757 - 3 2 2 6 1 - 35.399393937900 0.011193188302 - 9.223713012200 0.087287592413 - 2.980209700200 0.289725692743 - 1.060321312600 0.520489729478 - 0.362047970100 0.552128118883 - 0.125040920200 0.576679801586 -# -Ti qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4 - 3 - 1 0 0 5 1 - 1.078730563100 0.049309902525 - 0.522731865800 -0.352096593722 - 0.265915693000 0.012329559162 - 0.104945931100 0.430990097562 - 0.042287260400 0.829271993966 - 2 1 1 3 1 - 0.579605635500 -0.089531758948 - 0.116517293400 0.299415073659 - 0.080487087300 0.949912984334 - 3 2 2 6 1 - 40.551039454900 0.012850308402 - 10.930193675100 0.093227882630 - 3.609427607800 0.310132044001 - 1.309864093900 0.551487984803 - 0.449349462100 0.590705786201 - 0.145876765400 0.491822349557 -# -Ti qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12 - 3 - 1 0 0 5 1 - 1.078730563100 0.049309902525 - 0.522731865800 -0.352096593722 - 0.265915693000 0.012329559162 - 0.104945931100 0.430990097562 - 0.042287260400 0.829271993966 - 2 1 1 3 1 - 0.579605635500 -0.089531758948 - 0.116517293400 0.299415073659 - 0.080487087300 0.949912984334 - 3 2 2 6 1 - 40.551039454900 0.012850308402 - 10.930193675100 0.093227882630 - 3.609427607800 0.310132044001 - 1.309864093900 0.551487984803 - 0.449349462100 0.590705786201 - 0.145876765400 0.491822349557 -# -V qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5 - 3 - 1 0 0 5 1 - 0.972292342600 0.065334281310 - 0.554047715500 -0.394813715517 - 0.261441862100 0.021994544666 - 0.116104152100 0.575699237145 - 0.038601578700 0.712699228343 - 2 1 1 3 1 - 0.750226039700 -0.122257354844 - 0.133270413600 0.422597951623 - 0.112105288300 0.898033468458 - 3 2 2 6 1 - 39.045155026000 0.019911522166 - 11.036733318900 0.118758081967 - 3.746602131500 0.371183399575 - 1.365203199900 0.607251399126 - 0.465929844900 0.592499968348 - 0.152137375000 0.357648513068 -# -V qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13 - 3 - 1 0 0 5 1 - 0.972292342600 0.065334281310 - 0.554047715500 -0.394813715517 - 0.261441862100 0.021994544666 - 0.116104152100 0.575699237145 - 0.038601578700 0.712699228343 - 2 1 1 3 1 - 0.750226039700 -0.122257354844 - 0.133270413600 0.422597951623 - 0.112105288300 0.898033468458 - 3 2 2 6 1 - 39.045155026000 0.019911522166 - 11.036733318900 0.118758081967 - 3.746602131500 0.371183399575 - 1.365203199900 0.607251399126 - 0.465929844900 0.592499968348 - 0.152137375000 0.357648513068 -# -Cr qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6 - 3 - 1 0 0 5 1 - 0.861398118600 0.114279307661 - 0.608373740500 -0.416928994918 - 0.243034250800 0.015387150763 - 0.102546068900 0.708801192141 - 0.027779309400 0.557202439557 - 2 1 1 3 1 - 0.809790472200 -0.080502135439 - 0.117444764700 0.573197748516 - 0.029478576500 0.815453093247 - 3 2 2 6 1 - 43.562471597900 0.021636168074 - 12.003860098700 0.132652933634 - 4.051866294300 0.397889519519 - 1.465901759100 0.621330844329 - 0.496579880400 0.612336624454 - 0.152137375000 0.250221593640 -# -Cr qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14 - 3 - 1 0 0 5 1 - 0.861398118600 0.114279307661 - 0.608373740500 -0.416928994918 - 0.243034250800 0.015387150763 - 0.102546068900 0.708801192141 - 0.027779309400 0.557202439557 - 2 1 1 3 1 - 0.809790472200 -0.080502135439 - 0.117444764700 0.573197748516 - 0.029478576500 0.815453093247 - 3 2 2 6 1 - 43.562471597900 0.021636168074 - 12.003860098700 0.132652933634 - 4.051866294300 0.397889519519 - 1.465901759100 0.621330844329 - 0.496579880400 0.612336624454 - 0.152137375000 0.250221593640 -# -Mn qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7 - 3 - 1 0 0 5 1 - 1.167469696300 0.099026163604 - 0.752282033000 -0.377410431525 - 0.192311701800 0.010609336848 - 0.148022148400 0.349971773347 - 0.058820530200 0.851564668672 - 2 1 1 3 1 - 0.829302640700 -0.080802228311 - 0.152655079400 0.615567439510 - 0.132092327100 0.783930945502 - 3 2 2 6 1 - 43.277468638700 0.027806830513 - 12.209151724000 0.156348308893 - 4.212754509600 0.440833428387 - 1.523439016900 0.650924792256 - 0.506888738400 0.544719722965 - 0.152137375000 0.245000434978 -# -Mn qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15 - 3 - 1 0 0 5 1 - 1.167469696300 0.099026163604 - 0.752282033000 -0.377410431525 - 0.192311701800 0.010609336848 - 0.148022148400 0.349971773347 - 0.058820530200 0.851564668672 - 2 1 1 3 1 - 0.829302640700 -0.080802228311 - 0.152655079400 0.615567439510 - 0.132092327100 0.783930945502 - 3 2 2 6 1 - 43.277468638700 0.027806830513 - 12.209151724000 0.156348308893 - 4.212754509600 0.440833428387 - 1.523439016900 0.650924792256 - 0.506888738400 0.544719722965 - 0.152137375000 0.245000434978 -# -Fe qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8 - 3 - 1 0 0 5 1 - 1.434500814900 0.082743166190 - 0.838422287600 -0.352444366366 - 0.253649063100 0.009342097098 - 0.110062962900 0.800560174103 - 0.026261769300 0.477443891916 - 2 1 1 3 1 - 0.912721796200 -0.124519126372 - 0.153493929200 0.624722004150 - 0.042965256400 0.770854982924 - 3 2 2 6 1 - 47.516387131900 0.028133610244 - 13.482942435700 0.154988263078 - 4.678991829500 0.432953009773 - 1.685747694000 0.632311192841 - 0.551838294300 0.578512730909 - 0.152137375000 0.230747492282 -# -Fe qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16 - 3 - 1 0 0 5 1 - 1.434500814900 0.082743166190 - 0.838422287600 -0.352444366366 - 0.253649063100 0.009342097098 - 0.110062962900 0.800560174103 - 0.026261769300 0.477443891916 - 2 1 1 3 1 - 0.912721796200 -0.124519126372 - 0.153493929200 0.624722004150 - 0.042965256400 0.770854982924 - 3 2 2 6 1 - 47.516387131900 0.028133610244 - 13.482942435700 0.154988263078 - 4.678991829500 0.432953009773 - 1.685747694000 0.632311192841 - 0.551838294300 0.578512730909 - 0.152137375000 0.230747492282 -# -Co qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9 - 3 - 1 0 0 5 1 - 1.365536209600 0.077685262960 - 0.833368788200 -0.351941674394 - 0.310110331700 0.010204160763 - 0.130410019700 0.691171025614 - 0.036994701300 0.626323036618 - 2 1 1 3 1 - 0.976987433800 -0.120839450996 - 0.176856024300 0.450479352761 - 0.089466161300 0.884571184144 - 3 2 2 6 1 - 49.295500467400 0.031958370351 - 14.217282975800 0.167580764013 - 4.957141748900 0.457967052088 - 1.775576742100 0.643399510141 - 0.576306213500 0.560576634628 - 0.152137375000 0.181528059424 -# -Co qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17 - 3 - 1 0 0 5 1 - 1.365536209600 0.077685262960 - 0.833368788200 -0.351941674394 - 0.310110331700 0.010204160763 - 0.130410019700 0.691171025614 - 0.036994701300 0.626323036618 - 2 1 1 3 1 - 0.976987433800 -0.120839450996 - 0.176856024300 0.450479352761 - 0.089466161300 0.884571184144 - 3 2 2 6 1 - 49.295500467400 0.031958370351 - 14.217282975800 0.167580764013 - 4.957141748900 0.457967052088 - 1.775576742100 0.643399510141 - 0.576306213500 0.560576634628 - 0.152137375000 0.181528059424 -# -Ni qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10 - 3 - 1 0 0 5 1 - 1.447030071300 0.103697774140 - 0.941203243600 -0.361010811565 - 0.288739560300 0.011803423356 - 0.114767416100 0.845092355335 - 0.028288349000 0.380259852893 - 2 1 1 3 1 - 1.128618708800 -0.134130940278 - 0.170978870100 0.735856775469 - 0.052741661700 0.663719592039 - 3 2 2 6 1 - 56.662646048100 0.029666171446 - 15.896342232000 0.171397416815 - 5.451693714400 0.460474488350 - 1.923706168100 0.639389007908 - 0.610785843200 0.548639115224 - 0.152137375000 0.218821633237 -# -Ni qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18 - 3 - 1 0 0 5 1 - 1.447030071300 0.103697774140 - 0.941203243600 -0.361010811565 - 0.288739560300 0.011803423356 - 0.114767416100 0.845092355335 - 0.028288349000 0.380259852893 - 2 1 1 3 1 - 1.128618708800 -0.134130940278 - 0.170978870100 0.735856775469 - 0.052741661700 0.663719592039 - 3 2 2 6 1 - 56.662646048100 0.029666171446 - 15.896342232000 0.171397416815 - 5.451693714400 0.460474488350 - 1.923706168100 0.639389007908 - 0.610785843200 0.548639115224 - 0.152137375000 0.218821633237 -# -Cu qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1 - 3 - 1 0 0 5 1 - 1.511342334400 0.074505929154 - 0.955884655000 -0.323665434084 - 0.244510270800 0.008732433765 - 0.157973662300 0.487428253876 - 0.055511270400 0.807481885384 - 2 1 1 3 1 - 1.112219420200 -0.102889052378 - 0.189020022700 0.553100438285 - 0.097053428000 0.826736807013 - 3 2 2 6 1 - 56.391284917100 0.035560784980 - 16.081969785700 0.191309879391 - 5.568478500900 0.488505213244 - 1.952427309600 0.644537431439 - 0.610138165100 0.518674409792 - 0.152137375000 0.197603070203 -# -Cu qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11 - 3 - 1 0 0 5 1 - 1.511342334400 0.074505929154 - 0.955884655000 -0.323665434084 - 0.244510270800 0.008732433765 - 0.157973662300 0.487428253876 - 0.055511270400 0.807481885384 - 2 1 1 3 1 - 1.112219420200 -0.102889052378 - 0.189020022700 0.553100438285 - 0.097053428000 0.826736807013 - 3 2 2 6 1 - 56.391284917100 0.035560784980 - 16.081969785700 0.191309879391 - 5.568478500900 0.488505213244 - 1.952427309600 0.644537431439 - 0.610138165100 0.518674409792 - 0.152137375000 0.197603070203 -# -Cu qvSZPs-GTH-q19 q-vSZPs-GTH-q19 qvSZPs-UZH-q19 q-vSZPs-UZH-q19 qvSZPs-q19 q-vSZPs-q19 - 3 - 1 0 0 5 1 - 1.511342334400 0.074505929154 - 0.955884655000 -0.323665434084 - 0.244510270800 0.008732433765 - 0.157973662300 0.487428253876 - 0.055511270400 0.807481885384 - 2 1 1 3 1 - 1.112219420200 -0.102889052378 - 0.189020022700 0.553100438285 - 0.097053428000 0.826736807013 - 3 2 2 6 1 - 56.391284917100 0.035560784980 - 16.081969785700 0.191309879391 - 5.568478500900 0.488505213244 - 1.952427309600 0.644537431439 - 0.610138165100 0.518674409792 - 0.152137375000 0.197603070203 -# -Zn qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2 - 3 - 1 0 0 5 1 - 1.808322451400 0.162538244432 - 1.134153919500 -0.419041133246 - 0.369113731500 0.016181871495 - 0.149596801600 0.714736121101 - 0.051912223100 0.535608319552 - 2 1 1 3 1 - 1.217874206300 -0.055073166739 - 0.183273896800 0.520612538534 - 0.047983813100 0.852014982865 - 3 2 2 2 1 - 0.195944228500 0.120195633534 - 0.070406678900 0.992750225223 -# -Zn qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12 - 3 - 1 0 0 5 1 - 1.808322451400 0.162538244432 - 1.134153919500 -0.419041133246 - 0.369113731500 0.016181871495 - 0.149596801600 0.714736121101 - 0.051912223100 0.535608319552 - 2 1 1 3 1 - 1.217874206300 -0.055073166739 - 0.183273896800 0.520612538534 - 0.047983813100 0.852014982865 - 3 2 2 2 1 - 0.195944228500 0.120195633534 - 0.070406678900 0.992750225223 -# -Zn qvSZPs-GTH-q20 q-vSZPs-GTH-q20 qvSZPs-UZH-q20 q-vSZPs-UZH-q20 qvSZPs-q20 q-vSZPs-q20 - 3 - 1 0 0 5 1 - 1.808322451400 0.162538244432 - 1.134153919500 -0.419041133246 - 0.369113731500 0.016181871495 - 0.149596801600 0.714736121101 - 0.051912223100 0.535608319552 - 2 1 1 3 1 - 1.217874206300 -0.055073166739 - 0.183273896800 0.520612538534 - 0.047983813100 0.852014982865 - 3 2 2 2 1 - 0.195944228500 0.120195633534 - 0.070406678900 0.992750225223 -# -Ga qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3 - 3 - 1 0 0 5 1 - 3.278146374100 0.174623604109 - 1.735367734800 -0.483972139925 - 0.221778504500 0.221469446812 - 0.179502213300 0.594717114962 - 0.067122211500 0.576663161616 - 2 1 1 4 1 - 1.059901556100 -0.308297057755 - 0.777684364400 0.302195154967 - 0.190933992300 0.444348108090 - 0.065492243500 0.784975013189 - 3 2 2 2 1 - 0.344511379000 0.014141733322 - 0.105964339600 0.999900000689 -# -Ga qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13 - 3 - 1 0 0 5 1 - 3.278146374100 0.174623604109 - 1.735367734800 -0.483972139925 - 0.221778504500 0.221469446812 - 0.179502213300 0.594717114962 - 0.067122211500 0.576663161616 - 2 1 1 4 1 - 1.059901556100 -0.308297057755 - 0.777684364400 0.302195154967 - 0.190933992300 0.444348108090 - 0.065492243500 0.784975013189 - 3 2 2 2 1 - 0.344511379000 0.014141733322 - 0.105964339600 0.999900000689 -# -Ga qvSZPs-GTH-q21 q-vSZPs-GTH-q21 qvSZPs-UZH-q21 q-vSZPs-UZH-q21 qvSZPs-q21 q-vSZPs-q21 - 3 - 1 0 0 5 1 - 3.278146374100 0.174623604109 - 1.735367734800 -0.483972139925 - 0.221778504500 0.221469446812 - 0.179502213300 0.594717114962 - 0.067122211500 0.576663161616 - 2 1 1 4 1 - 1.059901556100 -0.308297057755 - 0.777684364400 0.302195154967 - 0.190933992300 0.444348108090 - 0.065492243500 0.784975013189 - 3 2 2 2 1 - 0.344511379000 0.014141733322 - 0.105964339600 0.999900000689 -# -Ge qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4 - 3 - 1 0 0 6 1 - 3.178402010400 0.247115335684 - 1.917240683600 -0.569635352617 - 0.287906364800 0.237379050260 - 0.191645661100 0.695166487638 - 0.071638286600 0.136395722724 - 0.059486649200 0.237150845883 - 2 1 1 5 1 - 1.211088691000 -0.346776913491 - 0.814318366100 0.314243557462 - 0.241195856400 0.637203313716 - 0.084267599200 0.504697282448 - 0.079326208700 0.346769878943 - 3 2 2 2 1 - 0.374243013900 0.304101087653 - 0.119928823400 0.952639768479 -# -Ge qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14 - 3 - 1 0 0 6 1 - 3.178402010400 0.247115335684 - 1.917240683600 -0.569635352617 - 0.287906364800 0.237379050260 - 0.191645661100 0.695166487638 - 0.071638286600 0.136395722724 - 0.059486649200 0.237150845883 - 2 1 1 5 1 - 1.211088691000 -0.346776913491 - 0.814318366100 0.314243557462 - 0.241195856400 0.637203313716 - 0.084267599200 0.504697282448 - 0.079326208700 0.346769878943 - 3 2 2 2 1 - 0.374243013900 0.304101087653 - 0.119928823400 0.952639768479 -# -Ge qvSZPs-GTH-q22 q-vSZPs-GTH-q22 qvSZPs-UZH-q22 q-vSZPs-UZH-q22 qvSZPs-q22 q-vSZPs-q22 - 3 - 1 0 0 6 1 - 3.178402010400 0.247115335684 - 1.917240683600 -0.569635352617 - 0.287906364800 0.237379050260 - 0.191645661100 0.695166487638 - 0.071638286600 0.136395722724 - 0.059486649200 0.237150845883 - 2 1 1 5 1 - 1.211088691000 -0.346776913491 - 0.814318366100 0.314243557462 - 0.241195856400 0.637203313716 - 0.084267599200 0.504697282448 - 0.079326208700 0.346769878943 - 3 2 2 2 1 - 0.374243013900 0.304101087653 - 0.119928823400 0.952639768479 -# -As qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5 - 3 - 1 0 0 6 1 - 3.395983452100 0.181533523063 - 1.877471817800 -0.546655236283 - 0.377307323200 0.335271820123 - 0.221645494000 0.689545837261 - 0.137410048700 0.096568593622 - 0.072853413000 0.266472295599 - 2 1 1 5 1 - 1.341205618300 -0.432493516841 - 0.936816242100 0.400923955405 - 0.327804417600 0.484442220625 - 0.168557387200 0.558700906586 - 0.064428014900 0.324620350147 - 3 2 2 2 1 - 0.287165023000 0.898581521705 - 0.083807069100 0.438806618967 -# -As qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15 - 3 - 1 0 0 6 1 - 3.395983452100 0.181533523063 - 1.877471817800 -0.546655236283 - 0.377307323200 0.335271820123 - 0.221645494000 0.689545837261 - 0.137410048700 0.096568593622 - 0.072853413000 0.266472295599 - 2 1 1 5 1 - 1.341205618300 -0.432493516841 - 0.936816242100 0.400923955405 - 0.327804417600 0.484442220625 - 0.168557387200 0.558700906586 - 0.064428014900 0.324620350147 - 3 2 2 2 1 - 0.287165023000 0.898581521705 - 0.083807069100 0.438806618967 -# -As qvSZPs-GTH-q23 q-vSZPs-GTH-q23 qvSZPs-UZH-q23 q-vSZPs-UZH-q23 qvSZPs-q23 q-vSZPs-q23 - 3 - 1 0 0 6 1 - 3.395983452100 0.181533523063 - 1.877471817800 -0.546655236283 - 0.377307323200 0.335271820123 - 0.221645494000 0.689545837261 - 0.137410048700 0.096568593622 - 0.072853413000 0.266472295599 - 2 1 1 5 1 - 1.341205618300 -0.432493516841 - 0.936816242100 0.400923955405 - 0.327804417600 0.484442220625 - 0.168557387200 0.558700906586 - 0.064428014900 0.324620350147 - 3 2 2 2 1 - 0.287165023000 0.898581521705 - 0.083807069100 0.438806618967 -# -Se qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6 - 3 - 1 0 0 6 1 - 3.693336011700 0.231568453638 - 2.191486828100 -0.587355114425 - 0.357515814400 0.678083292439 - 0.191281678200 0.331624435449 - 0.128789545500 0.148602009841 - 0.067708308900 0.097651143562 - 2 1 1 5 1 - 1.458388177400 -0.364101179695 - 1.012445766100 0.372275565750 - 0.367820413100 0.570676018435 - 0.185987069600 0.559549752629 - 0.077192899000 0.300123625205 - 3 2 2 2 1 - 0.323503617700 0.950275435692 - 0.111942000800 0.311410655439 -# -Se qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16 - 3 - 1 0 0 6 1 - 3.693336011700 0.231568453638 - 2.191486828100 -0.587355114425 - 0.357515814400 0.678083292439 - 0.191281678200 0.331624435449 - 0.128789545500 0.148602009841 - 0.067708308900 0.097651143562 - 2 1 1 5 1 - 1.458388177400 -0.364101179695 - 1.012445766100 0.372275565750 - 0.367820413100 0.570676018435 - 0.185987069600 0.559549752629 - 0.077192899000 0.300123625205 - 3 2 2 2 1 - 0.323503617700 0.950275435692 - 0.111942000800 0.311410655439 -# -Se qvSZPs-GTH-q24 q-vSZPs-GTH-q24 qvSZPs-UZH-q24 q-vSZPs-UZH-q24 qvSZPs-q24 q-vSZPs-q24 - 3 - 1 0 0 6 1 - 3.693336011700 0.231568453638 - 2.191486828100 -0.587355114425 - 0.357515814400 0.678083292439 - 0.191281678200 0.331624435449 - 0.128789545500 0.148602009841 - 0.067708308900 0.097651143562 - 2 1 1 5 1 - 1.458388177400 -0.364101179695 - 1.012445766100 0.372275565750 - 0.367820413100 0.570676018435 - 0.185987069600 0.559549752629 - 0.077192899000 0.300123625205 - 3 2 2 2 1 - 0.323503617700 0.950275435692 - 0.111942000800 0.311410655439 -# -Br qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7 - 3 - 1 0 0 6 1 - 4.529136907300 0.147260171935 - 2.296486129600 -0.532906816147 - 0.425854282800 0.693125804900 - 0.245054383700 0.385477076974 - 0.135905729000 0.245443355566 - 0.076436858000 0.071178423580 - 2 1 1 5 1 - 1.772166546300 -0.389452271702 - 1.308621663000 0.344640546332 - 0.464272443700 0.560872557608 - 0.204682084700 0.573777268944 - 0.087629703900 0.292833470860 - 3 2 2 2 1 - 0.459746523200 0.727313095902 - 0.183830425400 0.686305806859 -# -Br qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17 - 3 - 1 0 0 6 1 - 4.529136907300 0.147260171935 - 2.296486129600 -0.532906816147 - 0.425854282800 0.693125804900 - 0.245054383700 0.385477076974 - 0.135905729000 0.245443355566 - 0.076436858000 0.071178423580 - 2 1 1 5 1 - 1.772166546300 -0.389452271702 - 1.308621663000 0.344640546332 - 0.464272443700 0.560872557608 - 0.204682084700 0.573777268944 - 0.087629703900 0.292833470860 - 3 2 2 2 1 - 0.459746523200 0.727313095902 - 0.183830425400 0.686305806859 -# -Br qvSZPs-GTH-q25 q-vSZPs-GTH-q25 qvSZPs-UZH-q25 q-vSZPs-UZH-q25 qvSZPs-q25 q-vSZPs-q25 - 3 - 1 0 0 6 1 - 4.529136907300 0.147260171935 - 2.296486129600 -0.532906816147 - 0.425854282800 0.693125804900 - 0.245054383700 0.385477076974 - 0.135905729000 0.245443355566 - 0.076436858000 0.071178423580 - 2 1 1 5 1 - 1.772166546300 -0.389452271702 - 1.308621663000 0.344640546332 - 0.464272443700 0.560872557608 - 0.204682084700 0.573777268944 - 0.087629703900 0.292833470860 - 3 2 2 2 1 - 0.459746523200 0.727313095902 - 0.183830425400 0.686305806859 -# -Kr qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8 - 3 - 1 0 0 6 1 - 4.155103474700 0.292001113273 - 2.821425338600 -0.612666670137 - 0.461726201000 0.665773686501 - 0.223253752100 0.287554189382 - 0.162105840600 0.112216168014 - 0.069853464100 0.028989986536 - 2 1 1 5 1 - 2.089143241000 -0.340039468092 - 1.455599015800 0.290025067741 - 0.555944783600 0.564265431443 - 0.251466682700 0.630725671301 - 0.104166719700 0.289910797765 - 3 2 2 2 1 - 0.489723085800 0.598635837533 - 0.173706999200 0.801021306846 -# -Kr qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18 - 3 - 1 0 0 6 1 - 4.155103474700 0.292001113273 - 2.821425338600 -0.612666670137 - 0.461726201000 0.665773686501 - 0.223253752100 0.287554189382 - 0.162105840600 0.112216168014 - 0.069853464100 0.028989986536 - 2 1 1 5 1 - 2.089143241000 -0.340039468092 - 1.455599015800 0.290025067741 - 0.555944783600 0.564265431443 - 0.251466682700 0.630725671301 - 0.104166719700 0.289910797765 - 3 2 2 2 1 - 0.489723085800 0.598635837533 - 0.173706999200 0.801021306846 -# -Kr qvSZPs-GTH-q26 q-vSZPs-GTH-q26 qvSZPs-UZH-q26 q-vSZPs-UZH-q26 qvSZPs-q26 q-vSZPs-q26 - 3 - 1 0 0 6 1 - 4.155103474700 0.292001113273 - 2.821425338600 -0.612666670137 - 0.461726201000 0.665773686501 - 0.223253752100 0.287554189382 - 0.162105840600 0.112216168014 - 0.069853464100 0.028989986536 - 2 1 1 5 1 - 2.089143241000 -0.340039468092 - 1.455599015800 0.290025067741 - 0.555944783600 0.564265431443 - 0.251466682700 0.630725671301 - 0.104166719700 0.289910797765 - 3 2 2 2 1 - 0.489723085800 0.598635837533 - 0.173706999200 0.801021306846 -# -Rb qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1 - 3 - 1 0 0 4 1 - 0.574954674200 0.212772292779 - 0.342012704800 -0.470894557051 - 0.025949407400 0.806657019426 - 0.018525224200 0.286863592281 - 2 1 1 3 1 - 0.156817807800 -0.163752603902 - 0.084953665100 0.152205412994 - 0.022113439500 0.974688974479 - 3 2 2 2 1 - 0.332607384900 0.383585628525 - 0.089324717100 0.923505314326 -# -Rb qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.574954674200 0.212772292779 - 0.342012704800 -0.470894557051 - 0.025949407400 0.806657019426 - 0.018525224200 0.286863592281 - 2 1 1 3 1 - 0.156817807800 -0.163752603902 - 0.084953665100 0.152205412994 - 0.022113439500 0.974688974479 - 3 2 2 2 1 - 0.332607384900 0.383585628525 - 0.089324717100 0.923505314326 -# -Sr qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2 - 3 - 1 0 0 4 1 - 0.625515619072 0.201779482124 - 0.403505236653 -0.456233694223 - 0.043559654890 0.843171605561 - 0.032128070355 0.161347224675 - 2 1 1 4 1 - 0.283992916364 -0.015581244672 - 0.183151759639 -0.200652422582 - 0.097405001421 0.588766910175 - 0.032089520206 0.789051809663 - 3 2 2 2 1 - 0.462705407432 0.147868624089 - 0.112534396884 0.975302780104 -# -Sr qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.625515619072 0.201779482124 - 0.403505236653 -0.456233694223 - 0.043559654890 0.843171605561 - 0.032128070355 0.161347224675 - 2 1 1 4 1 - 0.283992916364 -0.015581244672 - 0.183151759639 -0.200652422582 - 0.097405001421 0.588766910175 - 0.032089520206 0.789051809663 - 3 2 2 2 1 - 0.462705407432 0.147868624089 - 0.112534396884 0.975302780104 -# -Y qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3 - 3 - 1 0 0 5 1 - 0.676476595800 0.139085319102 - 0.380066584500 -0.482726570949 - 0.103504471100 0.380837106151 - 0.051674976000 0.033954332544 - 0.032211994700 0.775525972222 - 2 1 1 3 1 - 0.289011046000 -0.300875457113 - 0.100873519900 0.711281179975 - 0.090443361700 0.635258248526 - 3 2 2 6 1 - 8.238454624400 -0.011914497022 - 2.283278923000 0.037537824687 - 0.901040387000 0.314657099617 - 0.365059963000 0.540104569452 - 0.157970995100 0.450722864054 - 0.071302666900 0.636062748489 -# -Y qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11 - 3 - 1 0 0 5 1 - 0.676476595800 0.139085319102 - 0.380066584500 -0.482726570949 - 0.103504471100 0.380837106151 - 0.051674976000 0.033954332544 - 0.032211994700 0.775525972222 - 2 1 1 3 1 - 0.289011046000 -0.300875457113 - 0.100873519900 0.711281179975 - 0.090443361700 0.635258248526 - 3 2 2 6 1 - 8.238454624400 -0.011914497022 - 2.283278923000 0.037537824687 - 0.901040387000 0.314657099617 - 0.365059963000 0.540104569452 - 0.157970995100 0.450722864054 - 0.071302666900 0.636062748489 -# -Zr qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4 - 3 - 1 0 0 5 1 - 0.539276139500 0.108243196582 - 0.344459848600 -0.504712905685 - 0.282723475900 0.044527483894 - 0.137149409600 0.262333047533 - 0.047828907700 0.814092727261 - 2 1 1 3 1 - 0.348979199200 -0.151103720840 - 0.114248446500 0.327345288617 - 0.053778087700 0.932744727977 - 3 2 2 6 1 - 10.081046000900 -0.011758169233 - 2.248770755200 0.070641937098 - 0.918852743300 0.450268073285 - 0.364082383400 0.688388274572 - 0.147781222800 0.445940005828 - 0.064391964600 0.345527450419 -# -Zr qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12 - 3 - 1 0 0 5 1 - 0.539276139500 0.108243196582 - 0.344459848600 -0.504712905685 - 0.282723475900 0.044527483894 - 0.137149409600 0.262333047533 - 0.047828907700 0.814092727261 - 2 1 1 3 1 - 0.348979199200 -0.151103720840 - 0.114248446500 0.327345288617 - 0.053778087700 0.932744727977 - 3 2 2 6 1 - 10.081046000900 -0.011758169233 - 2.248770755200 0.070641937098 - 0.918852743300 0.450268073285 - 0.364082383400 0.688388274572 - 0.147781222800 0.445940005828 - 0.064391964600 0.345527450419 -# -Nb qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5 - 3 - 1 0 0 5 1 - 0.778556292000 0.088570774705 - 0.437417780700 -0.446847451727 - 0.177370133500 0.058300642704 - 0.105286600400 0.355650521621 - 0.049039575800 0.814000193049 - 2 1 1 3 1 - 0.394855101800 -0.205725434717 - 0.104330305500 0.812299723667 - 0.089518888400 0.545752878545 - 3 2 2 6 1 - 10.190822538300 -0.015329537902 - 1.868190850400 0.175081059120 - 0.885431495700 0.517408644259 - 0.381285783700 0.712959283381 - 0.152888148000 0.390376984744 - 0.075531396600 0.201729504223 -# -Nb qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13 - 3 - 1 0 0 5 1 - 0.778556292000 0.088570774705 - 0.437417780700 -0.446847451727 - 0.177370133500 0.058300642704 - 0.105286600400 0.355650521621 - 0.049039575800 0.814000193049 - 2 1 1 3 1 - 0.394855101800 -0.205725434717 - 0.104330305500 0.812299723667 - 0.089518888400 0.545752878545 - 3 2 2 6 1 - 10.190822538300 -0.015329537902 - 1.868190850400 0.175081059120 - 0.885431495700 0.517408644259 - 0.381285783700 0.712959283381 - 0.152888148000 0.390376984744 - 0.075531396600 0.201729504223 -# -Mo qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6 - 3 - 1 0 0 5 1 - 0.712946504000 0.155665288057 - 0.461913852800 -0.569137836091 - 0.122341948200 0.666523537303 - 0.053498719200 0.222024261090 - 0.032994561700 0.397871893116 - 2 1 1 3 1 - 0.437483165900 -0.409747600198 - 0.191953205900 0.232179114970 - 0.113817173100 0.882156314212 - 3 2 2 6 1 - 11.079469031900 -0.019514096719 - 3.599057614000 0.048910037750 - 1.354286056400 0.471604372145 - 0.577025307000 0.681412513349 - 0.249389809600 0.493024798023 - 0.109695273900 0.259653345053 -# -Mo qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14 - 3 - 1 0 0 5 1 - 0.712946504000 0.155665288057 - 0.461913852800 -0.569137836091 - 0.122341948200 0.666523537303 - 0.053498719200 0.222024261090 - 0.032994561700 0.397871893116 - 2 1 1 3 1 - 0.437483165900 -0.409747600198 - 0.191953205900 0.232179114970 - 0.113817173100 0.882156314212 - 3 2 2 6 1 - 11.079469031900 -0.019514096719 - 3.599057614000 0.048910037750 - 1.354286056400 0.471604372145 - 0.577025307000 0.681412513349 - 0.249389809600 0.493024798023 - 0.109695273900 0.259653345053 -# -Tc qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7 - 3 - 1 0 0 5 1 - 0.963275794700 0.058779375787 - 0.474729257600 -0.441856496298 - 0.155446339200 0.389115390571 - 0.113024574700 0.039444052999 - 0.054015993600 0.805196374287 - 2 1 1 2 1 - 0.455917000600 -0.157086417161 - 0.138185608900 0.987584860933 - 3 2 2 6 1 - 14.500734890200 -0.015525610748 - 4.337655800800 0.030655473962 - 1.760969921700 0.356559977757 - 0.878780285400 0.625736556037 - 0.387809352600 0.607066587622 - 0.150620138700 0.334077985237 -# -Tc qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15 - 3 - 1 0 0 5 1 - 0.963275794700 0.058779375787 - 0.474729257600 -0.441856496298 - 0.155446339200 0.389115390571 - 0.113024574700 0.039444052999 - 0.054015993600 0.805196374287 - 2 1 1 2 1 - 0.455917000600 -0.157086417161 - 0.138185608900 0.987584860933 - 3 2 2 6 1 - 14.500734890200 -0.015525610748 - 4.337655800800 0.030655473962 - 1.760969921700 0.356559977757 - 0.878780285400 0.625736556037 - 0.387809352600 0.607066587622 - 0.150620138700 0.334077985237 -# -Ru qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8 - 3 - 1 0 0 5 1 - 1.073228361500 0.101294535707 - 0.584642537400 -0.441781015378 - 0.123471311200 0.570845816522 - 0.078189927800 0.050882719221 - 0.038267020000 0.682726119415 - 2 1 1 3 1 - 0.525328755700 -0.219453399098 - 0.143358015300 0.544244353671 - 0.048604783200 0.809714943126 - 3 2 2 6 1 - 14.190859440900 -0.018504597486 - 4.052381274500 0.043691580419 - 1.782065517800 0.426474466778 - 0.842024880300 0.629824559126 - 0.365789762200 0.576077604405 - 0.138879442800 0.295505961502 -# -Ru qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16 - 3 - 1 0 0 5 1 - 1.073228361500 0.101294535707 - 0.584642537400 -0.441781015378 - 0.123471311200 0.570845816522 - 0.078189927800 0.050882719221 - 0.038267020000 0.682726119415 - 2 1 1 3 1 - 0.525328755700 -0.219453399098 - 0.143358015300 0.544244353671 - 0.048604783200 0.809714943126 - 3 2 2 6 1 - 14.190859440900 -0.018504597486 - 4.052381274500 0.043691580419 - 1.782065517800 0.426474466778 - 0.842024880300 0.629824559126 - 0.365789762200 0.576077604405 - 0.138879442800 0.295505961502 -# -Rh qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9 - 3 - 1 0 0 5 1 - 1.253432295600 0.095804707089 - 0.635369568800 -0.467179246606 - 0.152022352300 0.522876541122 - 0.068678682800 0.125723196228 - 0.050732174300 0.695240109829 - 2 1 1 3 1 - 0.498003865500 -0.280932818558 - 0.156388008600 0.612633174495 - 0.070095283900 0.738753913672 - 3 2 2 6 1 - 16.806748166500 -0.019302050094 - 5.727778879400 0.043737343778 - 1.883033158000 0.509177049049 - 0.849835628800 0.670995619283 - 0.366273456400 0.493517225915 - 0.145430902100 0.211326370740 -# -Rh qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17 - 3 - 1 0 0 5 1 - 1.253432295600 0.095804707089 - 0.635369568800 -0.467179246606 - 0.152022352300 0.522876541122 - 0.068678682800 0.125723196228 - 0.050732174300 0.695240109829 - 2 1 1 3 1 - 0.498003865500 -0.280932818558 - 0.156388008600 0.612633174495 - 0.070095283900 0.738753913672 - 3 2 2 6 1 - 16.806748166500 -0.019302050094 - 5.727778879400 0.043737343778 - 1.883033158000 0.509177049049 - 0.849835628800 0.670995619283 - 0.366273456400 0.493517225915 - 0.145430902100 0.211326370740 -# -Pd qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10 - 3 - 1 0 0 5 1 - 1.371979379000 0.067107966767 - 0.644199641100 -0.415698739095 - 0.107342614000 0.824666969548 - 0.049009000400 0.361511647954 - 0.018576196700 0.109200718135 - 2 1 1 3 1 - 0.588061218500 -0.279001862280 - 0.146345907300 0.744305906563 - 0.067053979100 0.606767400491 - 3 2 2 6 1 - 18.256062944200 -0.015699956196 - 3.781904163200 0.086175979604 - 1.908218886000 0.503069477228 - 0.883452311100 0.647101566082 - 0.374322129500 0.526611517614 - 0.135846028600 0.207817674145 -# -Pd qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18 - 3 - 1 0 0 5 1 - 1.371979379000 0.067107966767 - 0.644199641100 -0.415698739095 - 0.107342614000 0.824666969548 - 0.049009000400 0.361511647954 - 0.018576196700 0.109200718135 - 2 1 1 3 1 - 0.588061218500 -0.279001862280 - 0.146345907300 0.744305906563 - 0.067053979100 0.606767400491 - 3 2 2 6 1 - 18.256062944200 -0.015699956196 - 3.781904163200 0.086175979604 - 1.908218886000 0.503069477228 - 0.883452311100 0.647101566082 - 0.374322129500 0.526611517614 - 0.135846028600 0.207817674145 -# -Ag qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1 - 3 - 1 0 0 5 1 - 1.688339244500 0.042366710224 - 0.655669492600 -0.372861923595 - 0.136602798200 0.576090657394 - 0.066610289800 0.055382586400 - 0.044054023900 0.724038238897 - 2 1 1 3 1 - 0.587049228400 -0.228417948775 - 0.154438374600 0.662892263031 - 0.073680276800 0.713021099471 - 3 2 2 6 1 - 17.653994183200 -0.019353538357 - 4.527478483900 0.047526409914 - 2.332240770200 0.446964576947 - 1.088964817400 0.676523302512 - 0.448555338900 0.545216651445 - 0.168643007000 0.206505137982 -# -Ag qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11 - 3 - 1 0 0 5 1 - 1.688339244500 0.042366710224 - 0.655669492600 -0.372861923595 - 0.136602798200 0.576090657394 - 0.066610289800 0.055382586400 - 0.044054023900 0.724038238897 - 2 1 1 3 1 - 0.587049228400 -0.228417948775 - 0.154438374600 0.662892263031 - 0.073680276800 0.713021099471 - 3 2 2 6 1 - 17.653994183200 -0.019353538357 - 4.527478483900 0.047526409914 - 2.332240770200 0.446964576947 - 1.088964817400 0.676523302512 - 0.448555338900 0.545216651445 - 0.168643007000 0.206505137982 -# -Ag qvSZPs-GTH-q19 q-vSZPs-GTH-q19 qvSZPs-UZH-q19 q-vSZPs-UZH-q19 qvSZPs-q19 q-vSZPs-q19 - 3 - 1 0 0 5 1 - 1.688339244500 0.042366710224 - 0.655669492600 -0.372861923595 - 0.136602798200 0.576090657394 - 0.066610289800 0.055382586400 - 0.044054023900 0.724038238897 - 2 1 1 3 1 - 0.587049228400 -0.228417948775 - 0.154438374600 0.662892263031 - 0.073680276800 0.713021099471 - 3 2 2 6 1 - 17.653994183200 -0.019353538357 - 4.527478483900 0.047526409914 - 2.332240770200 0.446964576947 - 1.088964817400 0.676523302512 - 0.448555338900 0.545216651445 - 0.168643007000 0.206505137982 -# -Cd qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2 - 3 - 1 0 0 5 1 - 1.350300867100 0.223699148541 - 0.861457488400 -0.530574318384 - 0.404312259000 0.029991150443 - 0.128000549900 0.675555692784 - 0.047398127800 0.459537398321 - 2 1 1 3 1 - 0.766001276100 -0.114436550921 - 0.154734224900 0.551015655028 - 0.038715971700 0.826611168402 - 3 2 2 2 1 - 0.105802050000 0.124989976336 - 0.035186065500 0.992158004461 -# -Cd qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12 - 3 - 1 0 0 5 1 - 1.350300867100 0.223699148541 - 0.861457488400 -0.530574318384 - 0.404312259000 0.029991150443 - 0.128000549900 0.675555692784 - 0.047398127800 0.459537398321 - 2 1 1 3 1 - 0.766001276100 -0.114436550921 - 0.154734224900 0.551015655028 - 0.038715971700 0.826611168402 - 3 2 2 2 1 - 0.105802050000 0.124989976336 - 0.035186065500 0.992158004461 -# -Cd qvSZPs-GTH-q20 q-vSZPs-GTH-q20 qvSZPs-UZH-q20 q-vSZPs-UZH-q20 qvSZPs-q20 q-vSZPs-q20 - 3 - 1 0 0 5 1 - 1.350300867100 0.223699148541 - 0.861457488400 -0.530574318384 - 0.404312259000 0.029991150443 - 0.128000549900 0.675555692784 - 0.047398127800 0.459537398321 - 2 1 1 3 1 - 0.766001276100 -0.114436550921 - 0.154734224900 0.551015655028 - 0.038715971700 0.826611168402 - 3 2 2 2 1 - 0.105802050000 0.124989976336 - 0.035186065500 0.992158004461 -# -In qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3 - 3 - 1 0 0 5 1 - 1.322866313500 0.366146672556 - 0.944242741000 -0.697419733103 - 0.327106388800 0.170655792817 - 0.139414613300 0.470497922653 - 0.056601265000 0.359236183050 - 2 1 1 4 1 - 1.430533832800 0.254540006637 - 1.215015520500 -0.362242228925 - 0.186697782800 0.389913838543 - 0.058570011100 0.807438636131 - 3 2 2 2 1 - 0.118629173100 0.122324768364 - 0.075773295300 0.992490126422 -# -In qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13 - 3 - 1 0 0 5 1 - 1.322866313500 0.366146672556 - 0.944242741000 -0.697419733103 - 0.327106388800 0.170655792817 - 0.139414613300 0.470497922653 - 0.056601265000 0.359236183050 - 2 1 1 4 1 - 1.430533832800 0.254540006637 - 1.215015520500 -0.362242228925 - 0.186697782800 0.389913838543 - 0.058570011100 0.807438636131 - 3 2 2 2 1 - 0.118629173100 0.122324768364 - 0.075773295300 0.992490126422 -# -In qvSZPs-GTH-q21 q-vSZPs-GTH-q21 qvSZPs-UZH-q21 q-vSZPs-UZH-q21 qvSZPs-q21 q-vSZPs-q21 - 3 - 1 0 0 5 1 - 1.322866313500 0.366146672556 - 0.944242741000 -0.697419733103 - 0.327106388800 0.170655792817 - 0.139414613300 0.470497922653 - 0.056601265000 0.359236183050 - 2 1 1 4 1 - 1.430533832800 0.254540006637 - 1.215015520500 -0.362242228925 - 0.186697782800 0.389913838543 - 0.058570011100 0.807438636131 - 3 2 2 2 1 - 0.118629173100 0.122324768364 - 0.075773295300 0.992490126422 -# -Sn qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4 - 3 - 1 0 0 6 1 - 2.250972003500 0.212454095914 - 1.183051311700 -0.638201472661 - 0.460361143100 0.132343595254 - 0.183328901600 0.560800809418 - 0.127791336800 0.340014144192 - 0.050700208100 0.316133111400 - 2 1 1 5 1 - 2.294420868800 0.122169864900 - 1.598323742300 -0.266394892007 - 0.221773977800 0.681638922720 - 0.077332158200 0.582571788478 - 0.065538188600 0.331793272876 - 3 2 2 2 1 - 0.196347768200 0.461394545577 - 0.089876156600 0.887195059337 -# -Sn qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14 - 3 - 1 0 0 6 1 - 2.250972003500 0.212454095914 - 1.183051311700 -0.638201472661 - 0.460361143100 0.132343595254 - 0.183328901600 0.560800809418 - 0.127791336800 0.340014144192 - 0.050700208100 0.316133111400 - 2 1 1 5 1 - 2.294420868800 0.122169864900 - 1.598323742300 -0.266394892007 - 0.221773977800 0.681638922720 - 0.077332158200 0.582571788478 - 0.065538188600 0.331793272876 - 3 2 2 2 1 - 0.196347768200 0.461394545577 - 0.089876156600 0.887195059337 -# -Sn qvSZPs-GTH-q22 q-vSZPs-GTH-q22 qvSZPs-UZH-q22 q-vSZPs-UZH-q22 qvSZPs-q22 q-vSZPs-q22 - 3 - 1 0 0 6 1 - 2.250972003500 0.212454095914 - 1.183051311700 -0.638201472661 - 0.460361143100 0.132343595254 - 0.183328901600 0.560800809418 - 0.127791336800 0.340014144192 - 0.050700208100 0.316133111400 - 2 1 1 5 1 - 2.294420868800 0.122169864900 - 1.598323742300 -0.266394892007 - 0.221773977800 0.681638922720 - 0.077332158200 0.582571788478 - 0.065538188600 0.331793272876 - 3 2 2 2 1 - 0.196347768200 0.461394545577 - 0.089876156600 0.887195059337 -# -Sb qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5 - 3 - 1 0 0 6 1 - 1.954644393900 0.414928672206 - 1.397268252700 -0.735661683210 - 0.339692485500 0.159784161164 - 0.222748925100 0.259664572569 - 0.145621282000 0.418384565250 - 0.052607060700 0.136505574951 - 2 1 1 5 1 - 2.092640311900 0.163246356630 - 1.392791248500 -0.384769633267 - 0.271443129100 0.636877277139 - 0.127583404200 0.573084512514 - 0.053383607100 0.302100035987 - 3 2 2 2 1 - 0.187916690100 0.946904508745 - 0.155191307700 0.321514931720 -# -Sb qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15 - 3 - 1 0 0 6 1 - 1.954644393900 0.414928672206 - 1.397268252700 -0.735661683210 - 0.339692485500 0.159784161164 - 0.222748925100 0.259664572569 - 0.145621282000 0.418384565250 - 0.052607060700 0.136505574951 - 2 1 1 5 1 - 2.092640311900 0.163246356630 - 1.392791248500 -0.384769633267 - 0.271443129100 0.636877277139 - 0.127583404200 0.573084512514 - 0.053383607100 0.302100035987 - 3 2 2 2 1 - 0.187916690100 0.946904508745 - 0.155191307700 0.321514931720 -# -Sb qvSZPs-GTH-q23 q-vSZPs-GTH-q23 qvSZPs-UZH-q23 q-vSZPs-UZH-q23 qvSZPs-q23 q-vSZPs-q23 - 3 - 1 0 0 6 1 - 1.954644393900 0.414928672206 - 1.397268252700 -0.735661683210 - 0.339692485500 0.159784161164 - 0.222748925100 0.259664572569 - 0.145621282000 0.418384565250 - 0.052607060700 0.136505574951 - 2 1 1 5 1 - 2.092640311900 0.163246356630 - 1.392791248500 -0.384769633267 - 0.271443129100 0.636877277139 - 0.127583404200 0.573084512514 - 0.053383607100 0.302100035987 - 3 2 2 2 1 - 0.187916690100 0.946904508745 - 0.155191307700 0.321514931720 -# -Te qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6 - 3 - 1 0 0 6 1 - 2.267470562600 0.332499458283 - 1.593437811400 -0.634770937296 - 0.335668493500 0.098856165641 - 0.221054492700 0.652369459200 - 0.179420755600 0.034314066725 - 0.080280200700 0.223548785387 - 2 1 1 5 1 - 2.319078363500 0.194494945801 - 1.550008511900 -0.436015258994 - 0.358144393800 0.474516961407 - 0.165135181700 0.664537315434 - 0.065433771300 0.324478380966 - 3 2 2 2 1 - 0.188241233000 0.917785961360 - 0.041288014700 0.397075470320 -# -Te qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16 - 3 - 1 0 0 6 1 - 2.267470562600 0.332499458283 - 1.593437811400 -0.634770937296 - 0.335668493500 0.098856165641 - 0.221054492700 0.652369459200 - 0.179420755600 0.034314066725 - 0.080280200700 0.223548785387 - 2 1 1 5 1 - 2.319078363500 0.194494945801 - 1.550008511900 -0.436015258994 - 0.358144393800 0.474516961407 - 0.165135181700 0.664537315434 - 0.065433771300 0.324478380966 - 3 2 2 2 1 - 0.188241233000 0.917785961360 - 0.041288014700 0.397075470320 -# -Te qvSZPs-GTH-q24 q-vSZPs-GTH-q24 qvSZPs-UZH-q24 q-vSZPs-UZH-q24 qvSZPs-q24 q-vSZPs-q24 - 3 - 1 0 0 6 1 - 2.267470562600 0.332499458283 - 1.593437811400 -0.634770937296 - 0.335668493500 0.098856165641 - 0.221054492700 0.652369459200 - 0.179420755600 0.034314066725 - 0.080280200700 0.223548785387 - 2 1 1 5 1 - 2.319078363500 0.194494945801 - 1.550008511900 -0.436015258994 - 0.358144393800 0.474516961407 - 0.165135181700 0.664537315434 - 0.065433771300 0.324478380966 - 3 2 2 2 1 - 0.188241233000 0.917785961360 - 0.041288014700 0.397075470320 -# -I qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7 - 3 - 1 0 0 6 1 - 2.592798716700 0.323907102090 - 1.620037652200 -0.731325181387 - 0.341923472000 0.366186557591 - 0.274707351400 0.259590431875 - 0.205924867500 0.278543260560 - 0.101265447300 0.284923731901 - 2 1 1 5 1 - 0.946868326500 -0.528835729284 - 0.656465437200 0.593977570855 - 0.218984201600 0.493837867077 - 0.185360380300 0.112344826827 - 0.083509619800 0.333205968854 - 3 2 2 2 1 - 0.245896382400 0.886303517865 - 0.122970515700 0.463104819905 -# -I qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17 - 3 - 1 0 0 6 1 - 2.592798716700 0.323907102090 - 1.620037652200 -0.731325181387 - 0.341923472000 0.366186557591 - 0.274707351400 0.259590431875 - 0.205924867500 0.278543260560 - 0.101265447300 0.284923731901 - 2 1 1 5 1 - 0.946868326500 -0.528835729284 - 0.656465437200 0.593977570855 - 0.218984201600 0.493837867077 - 0.185360380300 0.112344826827 - 0.083509619800 0.333205968854 - 3 2 2 2 1 - 0.245896382400 0.886303517865 - 0.122970515700 0.463104819905 -# -I qvSZPs-GTH-q25 q-vSZPs-GTH-q25 qvSZPs-UZH-q25 q-vSZPs-UZH-q25 qvSZPs-q25 q-vSZPs-q25 - 3 - 1 0 0 6 1 - 2.592798716700 0.323907102090 - 1.620037652200 -0.731325181387 - 0.341923472000 0.366186557591 - 0.274707351400 0.259590431875 - 0.205924867500 0.278543260560 - 0.101265447300 0.284923731901 - 2 1 1 5 1 - 0.946868326500 -0.528835729284 - 0.656465437200 0.593977570855 - 0.218984201600 0.493837867077 - 0.185360380300 0.112344826827 - 0.083509619800 0.333205968854 - 3 2 2 2 1 - 0.245896382400 0.886303517865 - 0.122970515700 0.463104819905 -# -Xe qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8 - 3 - 1 0 0 6 1 - 2.674288582200 0.355059414978 - 1.756764557600 -0.722243252007 - 0.388329988800 0.448063295789 - 0.331536130300 0.082346236304 - 0.178723170200 0.373380529339 - 0.071874942200 0.073094852139 - 2 1 1 5 1 - 1.039917547500 -0.576526877003 - 0.765992883800 0.639660864283 - 0.272248751500 0.323342810205 - 0.186266107700 0.342882188420 - 0.076165613400 0.190609471828 - 3 2 2 2 1 - 0.204434748300 0.666761914729 - 0.067178627400 0.745270789087 -# -Xe qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18 - 3 - 1 0 0 6 1 - 2.674288582200 0.355059414978 - 1.756764557600 -0.722243252007 - 0.388329988800 0.448063295789 - 0.331536130300 0.082346236304 - 0.178723170200 0.373380529339 - 0.071874942200 0.073094852139 - 2 1 1 5 1 - 1.039917547500 -0.576526877003 - 0.765992883800 0.639660864283 - 0.272248751500 0.323342810205 - 0.186266107700 0.342882188420 - 0.076165613400 0.190609471828 - 3 2 2 2 1 - 0.204434748300 0.666761914729 - 0.067178627400 0.745270789087 -# -Xe qvSZPs-GTH-q26 q-vSZPs-GTH-q26 qvSZPs-UZH-q26 q-vSZPs-UZH-q26 qvSZPs-q26 q-vSZPs-q26 - 3 - 1 0 0 6 1 - 2.674288582200 0.355059414978 - 1.756764557600 -0.722243252007 - 0.388329988800 0.448063295789 - 0.331536130300 0.082346236304 - 0.178723170200 0.373380529339 - 0.071874942200 0.073094852139 - 2 1 1 5 1 - 1.039917547500 -0.576526877003 - 0.765992883800 0.639660864283 - 0.272248751500 0.323342810205 - 0.186266107700 0.342882188420 - 0.076165613400 0.190609471828 - 3 2 2 2 1 - 0.204434748300 0.666761914729 - 0.067178627400 0.745270789087 -# -Cs qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1 - 3 - 1 0 0 4 1 - 0.345891827600 0.545862936625 - 0.290627997900 -0.707110546857 - 0.022917173200 0.379778801580 - 0.017246394300 0.240408799366 - 2 1 1 3 1 - 0.107935151300 -0.228509023869 - 0.088908604900 0.206188834982 - 0.018860959100 0.951456667610 - 3 2 2 2 1 - 0.223597084300 0.392742102342 - 0.072718974100 0.919648650870 -# -Cs qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9 - 3 - 1 0 0 4 1 - 0.345891827600 0.545862936625 - 0.290627997900 -0.707110546857 - 0.022917173200 0.379778801580 - 0.017246394300 0.240408799366 - 2 1 1 3 1 - 0.107935151300 -0.228509023869 - 0.088908604900 0.206188834982 - 0.018860959100 0.951456667610 - 3 2 2 2 1 - 0.223597084300 0.392742102342 - 0.072718974100 0.919648650870 -# -Ba qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2 - 3 - 1 0 0 4 1 - 0.491472597800 0.225754529740 - 0.306551541500 -0.499622939956 - 0.036599622600 0.827356028875 - 0.030432079300 0.122040205081 - 2 1 1 3 1 - 0.134043257000 -0.209544523238 - 0.095026215300 0.552490323083 - 0.026569527200 0.806749983378 - 3 2 2 2 1 - 0.303725044200 0.090831497537 - 0.094470755500 0.995866275689 -# -Ba qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10 - 3 - 1 0 0 4 1 - 0.491472597800 0.225754529740 - 0.306551541500 -0.499622939956 - 0.036599622600 0.827356028875 - 0.030432079300 0.122040205081 - 2 1 1 3 1 - 0.134043257000 -0.209544523238 - 0.095026215300 0.552490323083 - 0.026569527200 0.806749983378 - 3 2 2 2 1 - 0.303725044200 0.090831497537 - 0.094470755500 0.995866275689 -# -La qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11 - 3 - 1 0 0 4 1 - 0.365206711800 0.126127922914 - 0.213553247500 -0.635653891060 - 0.119998718300 0.443536280277 - 0.035438665800 0.619121511433 - 2 1 1 2 1 - 0.166855442200 -0.466697280166 - 0.109165765400 0.884417123695 - 3 2 2 5 1 - 3.119360037800 -0.020777248332 - 0.577722952400 0.216408105824 - 0.329137518200 0.357017300708 - 0.139787040600 0.677889035407 - 0.052795262400 0.604765194398 -# -Hf qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12 - 3 - 1 0 0 4 1 - 0.683719122500 0.179963590335 - 0.467690822400 -0.518886927296 - 0.103275431900 0.619464503722 - 0.034338739000 0.560921733813 - 2 1 1 3 1 - 0.378478442500 -0.199730370893 - 0.124446838500 0.445973782744 - 0.050513282100 0.872476454724 - 3 2 2 5 1 - 6.614968332800 -0.014191213616 - 0.981230092500 0.369786328728 - 0.390875056400 0.636034735489 - 0.158221984400 0.486854179020 - 0.062285772400 0.470626714248 -# -Ta qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5 - 3 - 1 0 0 5 1 - 0.696078766500 0.186429788982 - 0.449655188900 -0.684987490076 - 0.218633460200 0.451532419532 - 0.082910012200 0.314544920828 - 0.039026549800 0.439563464260 - 2 1 1 3 1 - 0.385421004700 -0.231160665210 - 0.147878181600 0.396613227283 - 0.079503340000 0.888404578333 - 3 2 2 5 1 - 6.039633595500 -0.021927033387 - 1.079086716800 0.386990197425 - 0.446354045900 0.647655183044 - 0.183685624800 0.498114945228 - 0.072921444300 0.426827901526 -# -Ta qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13 - 3 - 1 0 0 5 1 - 0.696078766500 0.186429788982 - 0.449655188900 -0.684987490076 - 0.218633460200 0.451532419532 - 0.082910012200 0.314544920828 - 0.039026549800 0.439563464260 - 2 1 1 3 1 - 0.385421004700 -0.231160665210 - 0.147878181600 0.396613227283 - 0.079503340000 0.888404578333 - 3 2 2 5 1 - 6.039633595500 -0.021927033387 - 1.079086716800 0.386990197425 - 0.446354045900 0.647655183044 - 0.183685624800 0.498114945228 - 0.072921444300 0.426827901526 -# -W qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6 - 3 - 1 0 0 5 1 - 1.123015755700 0.131194676946 - 0.589628054000 -0.527568365502 - 0.136260077300 0.610100255095 - 0.061637105500 0.236210548863 - 0.037740058100 0.525777359537 - 2 1 1 3 1 - 0.440984597200 -0.212382815893 - 0.155086970500 0.377450403073 - 0.067186510500 0.901346067131 - 3 2 2 5 1 - 7.448901166200 -0.017377103047 - 1.105060746800 0.483399369378 - 0.452604253000 0.701456348759 - 0.188315344400 0.429749914087 - 0.085878138100 0.298826183763 -# -W qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14 - 3 - 1 0 0 5 1 - 1.123015755700 0.131194676946 - 0.589628054000 -0.527568365502 - 0.136260077300 0.610100255095 - 0.061637105500 0.236210548863 - 0.037740058100 0.525777359537 - 2 1 1 3 1 - 0.440984597200 -0.212382815893 - 0.155086970500 0.377450403073 - 0.067186510500 0.901346067131 - 3 2 2 5 1 - 7.448901166200 -0.017377103047 - 1.105060746800 0.483399369378 - 0.452604253000 0.701456348759 - 0.188315344400 0.429749914087 - 0.085878138100 0.298826183763 -# -Re qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7 - 3 - 1 0 0 5 1 - 1.125661865800 0.121027276760 - 0.609051753000 -0.498445224299 - 0.141482371100 0.607704403042 - 0.054449978300 0.071747040959 - 0.047810397300 0.602040262184 - 2 1 1 3 1 - 0.434510505800 -0.233039121082 - 0.204220871200 0.190727203065 - 0.119393547800 0.953580569253 - 3 2 2 5 1 - 7.059222535600 -0.023458186555 - 1.551407572600 0.043856626327 - 1.113755109700 0.521078647938 - 0.445844601800 0.726204552332 - 0.159895887200 0.445679594155 -# -Re qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15 - 3 - 1 0 0 5 1 - 1.125661865800 0.121027276760 - 0.609051753000 -0.498445224299 - 0.141482371100 0.607704403042 - 0.054449978300 0.071747040959 - 0.047810397300 0.602040262184 - 2 1 1 3 1 - 0.434510505800 -0.233039121082 - 0.204220871200 0.190727203065 - 0.119393547800 0.953580569253 - 3 2 2 5 1 - 7.059222535600 -0.023458186555 - 1.551407572600 0.043856626327 - 1.113755109700 0.521078647938 - 0.445844601800 0.726204552332 - 0.159895887200 0.445679594155 -# -Os qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8 - 3 - 1 0 0 5 1 - 1.033161240200 0.178848231321 - 0.658886221600 -0.543888672763 - 0.136189501000 0.723731459284 - 0.055692997900 0.212031303625 - 0.030756966100 0.321642539037 - 2 1 1 3 1 - 0.504424466700 -0.336065100242 - 0.160175249300 0.744227687392 - 0.064338280500 0.577222138971 - 3 2 2 5 1 - 6.837158000800 -0.030605820403 - 1.303884173000 0.523592466852 - 0.575329906800 0.655837304965 - 0.265888290900 0.453235720545 - 0.112377229800 0.298946522730 -# -Os qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16 - 3 - 1 0 0 5 1 - 1.033161240200 0.178848231321 - 0.658886221600 -0.543888672763 - 0.136189501000 0.723731459284 - 0.055692997900 0.212031303625 - 0.030756966100 0.321642539037 - 2 1 1 3 1 - 0.504424466700 -0.336065100242 - 0.160175249300 0.744227687392 - 0.064338280500 0.577222138971 - 3 2 2 5 1 - 6.837158000800 -0.030605820403 - 1.303884173000 0.523592466852 - 0.575329906800 0.655837304965 - 0.265888290900 0.453235720545 - 0.112377229800 0.298946522730 -# -Ir qvSZPs-GTH-q9 q-vSZPs-GTH-q9 qvSZPs-UZH-q9 q-vSZPs-UZH-q9 qvSZPs-q9 q-vSZPs-q9 - 3 - 1 0 0 5 1 - 1.079460909200 0.170061381444 - 0.649242345900 -0.610613856250 - 0.219942617700 0.485060833443 - 0.083492292700 0.470804098531 - 0.038851989400 0.375884734676 - 2 1 1 3 1 - 0.448705043300 -0.462757515885 - 0.241858705700 0.526452680705 - 0.108175762700 0.713234222728 - 3 2 2 5 1 - 8.402425523300 -0.022056277331 - 1.329828957500 0.590801668333 - 0.577761343100 0.649058090351 - 0.273438765200 0.403532127490 - 0.121061362600 0.257589453896 -# -Ir qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17 - 3 - 1 0 0 5 1 - 1.079460909200 0.170061381444 - 0.649242345900 -0.610613856250 - 0.219942617700 0.485060833443 - 0.083492292700 0.470804098531 - 0.038851989400 0.375884734676 - 2 1 1 3 1 - 0.448705043300 -0.462757515885 - 0.241858705700 0.526452680705 - 0.108175762700 0.713234222728 - 3 2 2 5 1 - 8.402425523300 -0.022056277331 - 1.329828957500 0.590801668333 - 0.577761343100 0.649058090351 - 0.273438765200 0.403532127490 - 0.121061362600 0.257589453896 -# -Pt qvSZPs-GTH-q10 q-vSZPs-GTH-q10 qvSZPs-UZH-q10 q-vSZPs-UZH-q10 qvSZPs-q10 q-vSZPs-q10 - 3 - 1 0 0 5 1 - 1.369802383800 0.116496423511 - 0.725745391000 -0.485117003069 - 0.131961578700 0.715370861445 - 0.077782189500 0.099729234883 - 0.039261116000 0.478945390360 - 2 1 1 3 1 - 0.547932556800 -0.271255417523 - 0.148124765500 0.656464922878 - 0.055046113600 0.703899356084 - 3 2 2 5 1 - 8.476017664700 -0.026129113597 - 1.425761091600 0.588021546234 - 0.620329977400 0.655821221418 - 0.269675351300 0.431554839071 - 0.106042633600 0.192890842183 -# -Pt qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18 - 3 - 1 0 0 5 1 - 1.369802383800 0.116496423511 - 0.725745391000 -0.485117003069 - 0.131961578700 0.715370861445 - 0.077782189500 0.099729234883 - 0.039261116000 0.478945390360 - 2 1 1 3 1 - 0.547932556800 -0.271255417523 - 0.148124765500 0.656464922878 - 0.055046113600 0.703899356084 - 3 2 2 5 1 - 8.476017664700 -0.026129113597 - 1.425761091600 0.588021546234 - 0.620329977400 0.655821221418 - 0.269675351300 0.431554839071 - 0.106042633600 0.192890842183 -# -Au qvSZPs-GTH-q1 q-vSZPs-GTH-q1 qvSZPs-UZH-q1 q-vSZPs-UZH-q1 qvSZPs-q1 q-vSZPs-q1 - 3 - 1 0 0 5 1 - 1.310123518500 0.118835795001 - 0.742420501700 -0.486682687263 - 0.149240097800 0.731445703049 - 0.056981966400 0.062461009844 - 0.046227560900 0.458370834025 - 2 1 1 3 1 - 0.555119054400 -0.325479913579 - 0.182154764200 0.693935834511 - 0.067945967100 0.642273994054 - 3 2 2 5 1 - 8.872402737800 -0.027268424918 - 1.496889284300 0.632705667129 - 0.662873156300 0.635044137955 - 0.304430836400 0.401604671197 - 0.132425131800 0.185398497046 -# -Au qvSZPs-GTH-q11 q-vSZPs-GTH-q11 qvSZPs-UZH-q11 q-vSZPs-UZH-q11 qvSZPs-q11 q-vSZPs-q11 - 3 - 1 0 0 5 1 - 1.310123518500 0.118835795001 - 0.742420501700 -0.486682687263 - 0.149240097800 0.731445703049 - 0.056981966400 0.062461009844 - 0.046227560900 0.458370834025 - 2 1 1 3 1 - 0.555119054400 -0.325479913579 - 0.182154764200 0.693935834511 - 0.067945967100 0.642273994054 - 3 2 2 5 1 - 8.872402737800 -0.027268424918 - 1.496889284300 0.632705667129 - 0.662873156300 0.635044137955 - 0.304430836400 0.401604671197 - 0.132425131800 0.185398497046 -# -Au qvSZPs-GTH-q19 q-vSZPs-GTH-q19 qvSZPs-UZH-q19 q-vSZPs-UZH-q19 qvSZPs-q19 q-vSZPs-q19 - 3 - 1 0 0 5 1 - 1.310123518500 0.118835795001 - 0.742420501700 -0.486682687263 - 0.149240097800 0.731445703049 - 0.056981966400 0.062461009844 - 0.046227560900 0.458370834025 - 2 1 1 3 1 - 0.555119054400 -0.325479913579 - 0.182154764200 0.693935834511 - 0.067945967100 0.642273994054 - 3 2 2 5 1 - 8.872402737800 -0.027268424918 - 1.496889284300 0.632705667129 - 0.662873156300 0.635044137955 - 0.304430836400 0.401604671197 - 0.132425131800 0.185398497046 -# -Hg qvSZPs-GTH-q2 q-vSZPs-GTH-q2 qvSZPs-UZH-q2 q-vSZPs-UZH-q2 qvSZPs-q2 q-vSZPs-q2 - 3 - 1 0 0 5 1 - 1.441411186700 0.241608790372 - 0.885905465500 -0.577193143419 - 0.307283362700 0.036222240619 - 0.137332149700 0.654202104394 - 0.058781080000 0.423297559047 - 2 1 1 3 1 - 0.601613834500 -0.149468360494 - 0.145553015900 0.651741556956 - 0.027750975800 0.743567180656 - 3 2 2 2 1 - 0.077746138900 0.567480920441 - 0.038545708800 0.823386546487 -# -Hg qvSZPs-GTH-q12 q-vSZPs-GTH-q12 qvSZPs-UZH-q12 q-vSZPs-UZH-q12 qvSZPs-q12 q-vSZPs-q12 - 3 - 1 0 0 5 1 - 1.441411186700 0.241608790372 - 0.885905465500 -0.577193143419 - 0.307283362700 0.036222240619 - 0.137332149700 0.654202104394 - 0.058781080000 0.423297559047 - 2 1 1 3 1 - 0.601613834500 -0.149468360494 - 0.145553015900 0.651741556956 - 0.027750975800 0.743567180656 - 3 2 2 2 1 - 0.077746138900 0.567480920441 - 0.038545708800 0.823386546487 -# -Hg qvSZPs-GTH-q20 q-vSZPs-GTH-q20 qvSZPs-UZH-q20 q-vSZPs-UZH-q20 qvSZPs-q20 q-vSZPs-q20 - 3 - 1 0 0 5 1 - 1.441411186700 0.241608790372 - 0.885905465500 -0.577193143419 - 0.307283362700 0.036222240619 - 0.137332149700 0.654202104394 - 0.058781080000 0.423297559047 - 2 1 1 3 1 - 0.601613834500 -0.149468360494 - 0.145553015900 0.651741556956 - 0.027750975800 0.743567180656 - 3 2 2 2 1 - 0.077746138900 0.567480920441 - 0.038545708800 0.823386546487 -# -Tl qvSZPs-GTH-q3 q-vSZPs-GTH-q3 qvSZPs-UZH-q3 q-vSZPs-UZH-q3 qvSZPs-q3 q-vSZPs-q3 - 3 - 1 0 0 5 1 - 1.427432497200 0.335327629448 - 0.967143688000 -0.659393637085 - 0.259840155300 0.037630322386 - 0.167969481600 0.594199545472 - 0.060673236800 0.313474514591 - 2 1 1 4 1 - 1.170584293600 0.423914965265 - 1.068715026500 -0.513122333673 - 0.168872981200 0.375839076081 - 0.051819772600 0.644784120308 - 3 2 2 2 1 - 0.609794971900 0.000749092400 - 0.085873023600 0.999999719430 -# -Tl qvSZPs-GTH-q13 q-vSZPs-GTH-q13 qvSZPs-UZH-q13 q-vSZPs-UZH-q13 qvSZPs-q13 q-vSZPs-q13 - 3 - 1 0 0 5 1 - 1.427432497200 0.335327629448 - 0.967143688000 -0.659393637085 - 0.259840155300 0.037630322386 - 0.167969481600 0.594199545472 - 0.060673236800 0.313474514591 - 2 1 1 4 1 - 1.170584293600 0.423914965265 - 1.068715026500 -0.513122333673 - 0.168872981200 0.375839076081 - 0.051819772600 0.644784120308 - 3 2 2 2 1 - 0.609794971900 0.000749092400 - 0.085873023600 0.999999719430 -# -Tl qvSZPs-GTH-q21 q-vSZPs-GTH-q21 qvSZPs-UZH-q21 q-vSZPs-UZH-q21 qvSZPs-q21 q-vSZPs-q21 - 3 - 1 0 0 5 1 - 1.427432497200 0.335327629448 - 0.967143688000 -0.659393637085 - 0.259840155300 0.037630322386 - 0.167969481600 0.594199545472 - 0.060673236800 0.313474514591 - 2 1 1 4 1 - 1.170584293600 0.423914965265 - 1.068715026500 -0.513122333673 - 0.168872981200 0.375839076081 - 0.051819772600 0.644784120308 - 3 2 2 2 1 - 0.609794971900 0.000749092400 - 0.085873023600 0.999999719430 -# -Pb qvSZPs-GTH-q4 q-vSZPs-GTH-q4 qvSZPs-UZH-q4 q-vSZPs-UZH-q4 qvSZPs-q4 q-vSZPs-q4 - 3 - 1 0 0 5 1 - 1.407215073600 0.319333836159 - 1.034312431000 -0.652407094189 - 0.511427427200 0.070340144834 - 0.187689547500 0.633905774097 - 0.063901448700 0.256137888893 - 2 1 1 5 1 - 1.270742190500 0.358390175173 - 1.019223853300 -0.565143396578 - 0.221524629200 0.509283362493 - 0.074068850300 0.510101822388 - 0.064399927000 0.180543654357 - 3 2 2 2 1 - 0.203471584700 0.046189980861 - 0.084083059700 0.998932673241 -# -Pb qvSZPs-GTH-q14 q-vSZPs-GTH-q14 qvSZPs-UZH-q14 q-vSZPs-UZH-q14 qvSZPs-q14 q-vSZPs-q14 - 3 - 1 0 0 5 1 - 1.407215073600 0.319333836159 - 1.034312431000 -0.652407094189 - 0.511427427200 0.070340144834 - 0.187689547500 0.633905774097 - 0.063901448700 0.256137888893 - 2 1 1 5 1 - 1.270742190500 0.358390175173 - 1.019223853300 -0.565143396578 - 0.221524629200 0.509283362493 - 0.074068850300 0.510101822388 - 0.064399927000 0.180543654357 - 3 2 2 2 1 - 0.203471584700 0.046189980861 - 0.084083059700 0.998932673241 -# -Pb qvSZPs-GTH-q22 q-vSZPs-GTH-q22 qvSZPs-UZH-q22 q-vSZPs-UZH-q22 qvSZPs-q22 q-vSZPs-q22 - 3 - 1 0 0 5 1 - 1.407215073600 0.319333836159 - 1.034312431000 -0.652407094189 - 0.511427427200 0.070340144834 - 0.187689547500 0.633905774097 - 0.063901448700 0.256137888893 - 2 1 1 5 1 - 1.270742190500 0.358390175173 - 1.019223853300 -0.565143396578 - 0.221524629200 0.509283362493 - 0.074068850300 0.510101822388 - 0.064399927000 0.180543654357 - 3 2 2 2 1 - 0.203471584700 0.046189980861 - 0.084083059700 0.998932673241 -# -Bi qvSZPs-GTH-q5 q-vSZPs-GTH-q5 qvSZPs-UZH-q5 q-vSZPs-UZH-q5 qvSZPs-q5 q-vSZPs-q5 - 3 - 1 0 0 6 1 - 1.610319451400 0.076182688476 - 1.012668128400 -0.470970142786 - 0.385271148200 0.138551136174 - 0.192876907200 0.829521031100 - 0.162034570300 0.101022258792 - 0.060941601600 0.234256840748 - 2 1 1 5 1 - 1.382465095900 0.465293767392 - 1.193161990800 -0.641544815455 - 0.273851308600 0.351414465461 - 0.139237255600 0.288166215351 - 0.064254704400 0.406681774343 - 3 2 2 2 1 - 0.072460003700 0.984489152796 - 0.034695634100 0.175445455990 -# -Bi qvSZPs-GTH-q15 q-vSZPs-GTH-q15 qvSZPs-UZH-q15 q-vSZPs-UZH-q15 qvSZPs-q15 q-vSZPs-q15 - 3 - 1 0 0 6 1 - 1.610319451400 0.076182688476 - 1.012668128400 -0.470970142786 - 0.385271148200 0.138551136174 - 0.192876907200 0.829521031100 - 0.162034570300 0.101022258792 - 0.060941601600 0.234256840748 - 2 1 1 5 1 - 1.382465095900 0.465293767392 - 1.193161990800 -0.641544815455 - 0.273851308600 0.351414465461 - 0.139237255600 0.288166215351 - 0.064254704400 0.406681774343 - 3 2 2 2 1 - 0.072460003700 0.984489152796 - 0.034695634100 0.175445455990 -# -Bi qvSZPs-GTH-q23 q-vSZPs-GTH-q23 qvSZPs-UZH-q23 q-vSZPs-UZH-q23 qvSZPs-q23 q-vSZPs-q23 - 3 - 1 0 0 6 1 - 1.610319451400 0.076182688476 - 1.012668128400 -0.470970142786 - 0.385271148200 0.138551136174 - 0.192876907200 0.829521031100 - 0.162034570300 0.101022258792 - 0.060941601600 0.234256840748 - 2 1 1 5 1 - 1.382465095900 0.465293767392 - 1.193161990800 -0.641544815455 - 0.273851308600 0.351414465461 - 0.139237255600 0.288166215351 - 0.064254704400 0.406681774343 - 3 2 2 2 1 - 0.072460003700 0.984489152796 - 0.034695634100 0.175445455990 -# -Po qvSZPs-GTH-q6 q-vSZPs-GTH-q6 qvSZPs-UZH-q6 q-vSZPs-UZH-q6 qvSZPs-q6 q-vSZPs-q6 - 3 - 1 0 0 6 1 - 1.797678483000 0.397390897661 - 1.350924822400 -0.727889379781 - 0.695689178100 0.072998241457 - 0.254374787900 0.520384969839 - 0.146623949300 0.151721919593 - 0.072260965600 0.114493337288 - 2 1 1 5 1 - 1.659601390700 0.229919950254 - 1.245517554200 -0.445296382527 - 0.251887068300 0.697691846836 - 0.146655893200 0.237187738173 - 0.077299534200 0.453669496332 - 3 2 2 2 1 - 0.156413929200 0.745132599494 - 0.042487880400 0.666916343457 -# -Po qvSZPs-GTH-q16 q-vSZPs-GTH-q16 qvSZPs-UZH-q16 q-vSZPs-UZH-q16 qvSZPs-q16 q-vSZPs-q16 - 3 - 1 0 0 6 1 - 1.797678483000 0.397390897661 - 1.350924822400 -0.727889379781 - 0.695689178100 0.072998241457 - 0.254374787900 0.520384969839 - 0.146623949300 0.151721919593 - 0.072260965600 0.114493337288 - 2 1 1 5 1 - 1.659601390700 0.229919950254 - 1.245517554200 -0.445296382527 - 0.251887068300 0.697691846836 - 0.146655893200 0.237187738173 - 0.077299534200 0.453669496332 - 3 2 2 2 1 - 0.156413929200 0.745132599494 - 0.042487880400 0.666916343457 -# -Po qvSZPs-GTH-q24 q-vSZPs-GTH-q24 qvSZPs-UZH-q24 q-vSZPs-UZH-q24 qvSZPs-q24 q-vSZPs-q24 - 3 - 1 0 0 6 1 - 1.797678483000 0.397390897661 - 1.350924822400 -0.727889379781 - 0.695689178100 0.072998241457 - 0.254374787900 0.520384969839 - 0.146623949300 0.151721919593 - 0.072260965600 0.114493337288 - 2 1 1 5 1 - 1.659601390700 0.229919950254 - 1.245517554200 -0.445296382527 - 0.251887068300 0.697691846836 - 0.146655893200 0.237187738173 - 0.077299534200 0.453669496332 - 3 2 2 2 1 - 0.156413929200 0.745132599494 - 0.042487880400 0.666916343457 -# -At qvSZPs-GTH-q7 q-vSZPs-GTH-q7 qvSZPs-UZH-q7 q-vSZPs-UZH-q7 qvSZPs-q7 q-vSZPs-q7 - 3 - 1 0 0 6 1 - 1.963883870900 0.330949863797 - 1.306066688100 -0.751962434604 - 0.546200682200 0.062912828738 - 0.379279287800 0.303361717172 - 0.233827950200 0.428220206005 - 0.105225763500 0.213695541137 - 2 1 1 5 1 - 1.920280825700 0.110689849124 - 1.232175992700 -0.331039221715 - 0.326240395900 0.623602348835 - 0.141549793300 0.637533237059 - 0.064422218500 0.287805964427 - 3 2 2 2 1 - 0.190850370300 0.370332302836 - 0.164320129400 0.928899340874 -# -At qvSZPs-GTH-q17 q-vSZPs-GTH-q17 qvSZPs-UZH-q17 q-vSZPs-UZH-q17 qvSZPs-q17 q-vSZPs-q17 - 3 - 1 0 0 6 1 - 1.963883870900 0.330949863797 - 1.306066688100 -0.751962434604 - 0.546200682200 0.062912828738 - 0.379279287800 0.303361717172 - 0.233827950200 0.428220206005 - 0.105225763500 0.213695541137 - 2 1 1 5 1 - 1.920280825700 0.110689849124 - 1.232175992700 -0.331039221715 - 0.326240395900 0.623602348835 - 0.141549793300 0.637533237059 - 0.064422218500 0.287805964427 - 3 2 2 2 1 - 0.190850370300 0.370332302836 - 0.164320129400 0.928899340874 -# -At qvSZPs-GTH-q25 q-vSZPs-GTH-q25 qvSZPs-UZH-q25 q-vSZPs-UZH-q25 qvSZPs-q25 q-vSZPs-q25 - 3 - 1 0 0 6 1 - 1.963883870900 0.330949863797 - 1.306066688100 -0.751962434604 - 0.546200682200 0.062912828738 - 0.379279287800 0.303361717172 - 0.233827950200 0.428220206005 - 0.105225763500 0.213695541137 - 2 1 1 5 1 - 1.920280825700 0.110689849124 - 1.232175992700 -0.331039221715 - 0.326240395900 0.623602348835 - 0.141549793300 0.637533237059 - 0.064422218500 0.287805964427 - 3 2 2 2 1 - 0.190850370300 0.370332302836 - 0.164320129400 0.928899340874 -# -Rn qvSZPs-GTH-q8 q-vSZPs-GTH-q8 qvSZPs-UZH-q8 q-vSZPs-UZH-q8 qvSZPs-q8 q-vSZPs-q8 - 3 - 1 0 0 6 1 - 1.962831680000 0.390065981534 - 1.464210452700 -0.729566047310 - 0.365189923900 0.507560928331 - 0.215665779200 0.047026041015 - 0.155879262600 0.227627381914 - 0.095198892100 0.062754626636 - 2 1 1 5 1 - 1.755581068900 0.305024830016 - 1.456266191400 -0.483644505755 - 0.376033265300 0.503350949334 - 0.160906587800 0.629624084884 - 0.057968212400 0.152509601880 - 3 2 2 2 1 - 0.160481402000 0.002033648499 - 0.024349518000 0.999997932135 -# -Rn qvSZPs-GTH-q18 q-vSZPs-GTH-q18 qvSZPs-UZH-q18 q-vSZPs-UZH-q18 qvSZPs-q18 q-vSZPs-q18 - 3 - 1 0 0 6 1 - 1.962831680000 0.390065981534 - 1.464210452700 -0.729566047310 - 0.365189923900 0.507560928331 - 0.215665779200 0.047026041015 - 0.155879262600 0.227627381914 - 0.095198892100 0.062754626636 - 2 1 1 5 1 - 1.755581068900 0.305024830016 - 1.456266191400 -0.483644505755 - 0.376033265300 0.503350949334 - 0.160906587800 0.629624084884 - 0.057968212400 0.152509601880 - 3 2 2 2 1 - 0.160481402000 0.002033648499 - 0.024349518000 0.999997932135 -# -Rn qvSZPs-GTH-q26 q-vSZPs-GTH-q26 qvSZPs-UZH-q26 q-vSZPs-UZH-q26 qvSZPs-q26 q-vSZPs-q26 - 3 - 1 0 0 6 1 - 1.962831680000 0.390065981534 - 1.464210452700 -0.729566047310 - 0.365189923900 0.507560928331 - 0.215665779200 0.047026041015 - 0.155879262600 0.227627381914 - 0.095198892100 0.062754626636 - 2 1 1 5 1 - 1.755581068900 0.305024830016 - 1.456266191400 -0.483644505755 - 0.376033265300 0.503350949334 - 0.160906587800 0.629624084884 - 0.057968212400 0.152509601880 - 3 2 2 2 1 - 0.160481402000 0.002033648499 - 0.024349518000 0.999997932135 -# - -# ---- PTB vDZP orbital basis for UZH GTH potentials ---- -H vDZP-GTH-q1 vDZP-PTB-GTH-q1 vDZP-UZH-q1 vDZP-PTB-UZH-q1 vDZP-q1 vDZP-PTB-q1 - 3 - 1 0 0 5 1 - 81.88678087503919 0.00842395417861 - 12.23106386138820 0.06486128534979 - 2.78681514418300 0.31140088361570 - 0.77578667740777 0.98530808172095 - 0.22343369278338 1.25681996288288 - 1 0 0 3 1 - 0.33109748364417 0.05229230079368 - 0.10745535081248 0.10413930279425 - 0.05068050836473 0.24511571435989 - 2 1 1 2 1 - 1.41704368419299 0.75976584861067 - 0.29078140669742 1.52284462609757 -# -He vDZP-GTH-q2 vDZP-PTB-GTH-q2 vDZP-UZH-q2 vDZP-PTB-UZH-q2 vDZP-q2 vDZP-PTB-q2 - 3 - 1 0 0 5 1 - 248.30435926625600 0.00501379176140 - 39.25735985998330 0.03498370152483 - 9.29024287298661 0.16297319561686 - 2.65067894829858 0.48969101637295 - 0.81159626757882 0.93289935071268 - 1 0 0 3 1 - 0.26860716192784 0.22287746858775 - 0.34502580594754 0.06211111284176 - 0.10200712291145 0.09134242922581 - 2 1 1 2 1 - 1.31004171260559 0.69698798444154 - 0.26500872537889 0.17848862875989 -# -Li vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 - 5 - 1 0 0 5 1 - 261.50439739581600 0.00799583726755 - 39.43506061259500 0.05875334576753 - 8.90300262890217 0.25101291903217 - 2.31212853673840 0.60113693039634 - 0.67356074052229 0.47826612463372 - 1 0 0 3 1 - 0.63793791938520 -0.14647292411481 - 0.06304721566501 0.82166105567420 - 0.02013493090791 0.03477351480312 - 1 0 0 2 1 - 0.02918768367475 1.06264588349763 - 0.01476282429905 1.09550971561002 - 2 1 1 3 1 - 1.60768580895060 0.08880833920607 - 0.26131361418622 0.42406669983542 - 0.07870444173143 0.73799824472803 - 3 2 2 2 1 - 0.24857370437093 0.69474351513714 - 0.08841584908186 0.78871535345461 -# -Be vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 - 5 - 1 0 0 5 1 - 510.03239806564198 0.00580518462478 - 76.40555679742870 0.04334204612532 - 17.25525050889280 0.18890814311390 - 4.58601001828676 0.46963357221986 - 1.35643051200906 0.39589657611661 - 1 0 0 3 1 - 1.62892337145868 -0.13449306713466 - 0.15848497479145 0.94473733185514 - 0.06390289245617 0.17103201207740 - 1 0 0 2 1 - 0.05698489884012 0.89365882553566 - 0.02915465387546 1.46300049922308 - 2 1 1 3 1 - 2.65889413452842 0.02530216475914 - 0.44937980083883 0.14490912494639 - 0.11306688013306 0.20055201871709 - 3 2 2 2 1 - 0.45808208002677 0.88139592654472 - 0.11829102321686 0.99342503664421 -# -B vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 - 5 - 1 0 0 4 1 - 1.54861075096810 -0.37545353071664 - 1.23087252721814 0.29638319473518 - 0.28893616085515 0.40028113241145 - 0.10594553464037 0.25233965051722 - 1 0 0 2 1 - 0.14943026614649 0.63190726294143 - 0.04607837864674 0.71781975350449 - 2 1 1 4 1 - 6.82462564214998 0.03205505479756 - 1.78684146788631 0.16862959040080 - 0.52944568547566 0.50822245320857 - 0.17128870317785 0.44920045512382 - 2 1 1 2 1 - 0.13785513039476 1.12276289196323 - 0.04563892688705 1.68808792071780 - 3 2 2 2 1 - 0.68595292832141 1.20231771208041 - 0.21717741025629 1.37813682980690 -# -C vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 - 5 - 1 0 0 4 1 - 2.17498779033495 -0.27605891082269 - 1.85222694651016 0.24015475111774 - 0.45909848762323 0.19112486215349 - 0.16912898646475 0.08729446745145 - 1 0 0 2 1 - 0.22745502261117 0.98793812669796 - 0.08691859095664 1.01665078897703 - 2 1 1 4 1 - 12.87008533368370 0.02474143817992 - 3.29544358304637 0.15219207985841 - 0.97664571775614 0.44867429813524 - 0.34842519711761 0.49475693831498 - 2 1 1 2 1 - 0.14648948107708 1.59441581131060 - 0.06373391428869 0.80785914283144 - 3 2 2 2 1 - 1.02531792542753 0.83318786535254 - 0.25024906451442 0.85826356733592 -# -N vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 - 5 - 1 0 0 4 1 - 2.73537858293064 -0.23959379656147 - 2.21980059872896 0.22498969336064 - 0.59270867154473 0.19451776122880 - 0.22740699988638 0.09812557569902 - 1 0 0 2 1 - 0.28043545682579 0.85351547747994 - 0.10537339376694 1.13072724050669 - 2 1 1 4 1 - 19.10452847615550 0.01179263749908 - 4.83101384630514 0.07290028722149 - 1.45496950594046 0.20554276277829 - 0.49477904650092 0.25835820661789 - 2 1 1 2 1 - 0.17853032611680 1.24214669794584 - 0.06861865221407 0.42905102829302 - 3 2 2 2 1 - 1.23081295476094 1.26189414996331 - 0.37085196919296 1.18165956692599 -# -O vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 - 5 - 1 0 0 4 1 - 3.54364182058582 -0.26355429298817 - 2.71271747549739 0.26567883142253 - 0.68318452505815 0.27908729261221 - 0.25597673918531 0.11286855623950 - 1 0 0 2 1 - 0.28650002536672 1.02759457732443 - 0.12301201946533 1.15916651612494 - 2 1 1 4 1 - 27.00384182037720 0.01247015454502 - 6.76265496618307 0.07452077623400 - 2.01170459862768 0.21007989098078 - 0.63442834894893 0.29131972872248 - 2 1 1 2 1 - 0.19906766039864 1.51241365952727 - 0.06564362203855 0.31263497906987 - 3 2 2 2 1 - 1.36610934036736 0.85829423085870 - 0.46193164127514 0.84603466614568 -# -F vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 - 5 - 1 0 0 4 1 - 7.03486115137323 -0.44604641753685 - 4.87293229591711 0.24112038256920 - 1.33087832302556 0.66659330720410 - 0.52546972266874 0.78191716128376 - 1 0 0 2 1 - 0.82126604756261 0.13554424399066 - 0.19834118502249 0.99355401006557 - 2 1 1 4 1 - 35.52610003976820 0.02681824990141 - 9.09357054256893 0.13359668105791 - 2.68541322638608 0.37632635514438 - 0.83367839508045 0.51668145238439 - 2 1 1 2 1 - 0.26227977068589 0.93122193117532 - 0.08239624115084 0.20066987260176 - 3 2 2 2 1 - 1.45491245108326 1.36942872707533 - 0.44649829203141 1.46656403545201 -# -Ne vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 - 5 - 1 0 0 4 1 - 8.51102514240578 -0.34640773136983 - 6.94470965231088 0.24242834675546 - 1.56104165091165 0.45681060774429 - 0.59949663278818 0.41399173981885 - 1 0 0 2 1 - 0.60951103517084 0.17566869501227 - 0.24568303408090 0.85489292992392 - 2 1 1 4 1 - 56.11119078537350 0.01861719750926 - 14.54205871706760 0.11996451145650 - 4.46899283737483 0.35157009262504 - 1.50478637239468 0.55275855694474 - 2 1 1 2 1 - 0.49880834661778 0.95961765518338 - 0.15628325157572 0.29373981599490 - 3 2 2 2 1 - 1.67887704976757 0.56250136896444 - 0.41606029001401 1.45068674612465 -# -Na vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 - 6 - 1 0 0 4 1 - 17.85946997981430 -0.09463939536492 - 1.74158949195129 0.45436809475866 - 0.67121666241948 0.32611021963361 - 0.35674867988370 0.09973334828796 - 1 0 0 3 1 - 1.04053223861911 1.12892845996114 - 0.36358648117377 0.97127025441557 - 0.03078866998041 0.72502127786566 - 1 0 0 2 1 - 0.06338859472303 0.46107470631247 - 0.02788658995683 0.86521796775284 - 2 1 1 5 1 - 94.40890090774080 0.02228552040412 - 22.83303534391110 0.14109481433581 - 7.39230858998783 0.45645293583181 - 2.70048152381410 0.81193170113891 - 0.98004146972943 0.86563715920960 - 2 1 1 3 1 - 2.66729152820851 -0.00582446687886 - 0.33696084315213 0.52476934210516 - 0.05529798619057 0.01176723474665 - 3 2 2 2 1 - 0.31773628146180 0.21630574463780 - 0.05039944891191 1.08452052835648 -# -Mg vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10 - 6 - 1 0 0 4 1 - 21.74607800086330 -0.10771241541720 - 2.05469396368200 0.60503994512868 - 0.77537820188092 0.35825321869125 - 0.64675505340166 0.12445658744773 - 1 0 0 3 1 - 1.51803587406501 0.95332530352338 - 0.62664847240920 0.88505284670920 - 0.06134246905614 0.66320059740563 - 1 0 0 2 1 - 0.11452578174218 1.10282115370117 - 0.04914379866761 1.26282719703476 - 2 1 1 5 1 - 98.14992157777129 0.02003053229727 - 22.98690177462540 0.13064596160131 - 7.07370441331353 0.41630590343910 - 2.35746336033344 0.66462157493623 - 0.77673708159032 0.46095327426371 - 2 1 1 3 1 - 3.77130181095380 -0.00803293456203 - 0.18916687464179 0.34036968859709 - 0.06841987929329 0.26012785633008 - 3 2 2 2 1 - 0.40180662503999 0.84662289296596 - 0.10244113400095 1.53389345856966 -# -Al vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 - 5 - 1 0 0 4 1 - 3.30705795086213 0.03588767938384 - 1.06499066661075 -0.30143432313524 - 0.21709496760670 0.40800367414719 - 0.10339905079470 0.50494456523572 - 1 0 0 2 1 - 0.09132654922257 0.26725012333185 - 0.04038468470950 0.42409378553763 - 2 1 1 4 1 - 0.96697921966347 -0.09359351012930 - 0.41860269843199 0.18604191156164 - 0.17901646200936 0.36457185932528 - 0.09277453202580 0.27008309368706 - 2 1 1 2 1 - 0.10127527806925 0.56252265903379 - 0.03290369192678 0.82951593989698 - 3 2 2 2 1 - 0.65352050584623 0.54509770548108 - 0.17796413083230 1.14922825011090 -# -Si vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 - 5 - 1 0 0 4 1 - 4.20606176381803 0.03604610037862 - 1.37902975367020 -0.27862165984154 - 0.26574019355472 0.51403230455367 - 0.11250269753670 0.36577755197863 - 1 0 0 2 1 - 0.13367361679371 0.25186067864589 - 0.04829785943970 1.00191221723095 - 2 1 1 4 1 - 1.36750545941224 -0.04531179416966 - 0.39131494321186 0.28858138527675 - 0.15822893072094 0.37226454445807 - 0.06893766722474 0.10077657560893 - 2 1 1 2 1 - 0.11781744822319 0.51178430441517 - 0.04106765592454 0.79069918223961 - 3 2 2 2 1 - 1.22980328585714 0.31749052621238 - 0.30406284585547 1.16080210236846 -# -P vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 - 5 - 1 0 0 4 1 - 7.49269091295999 0.03621125693781 - 1.52097969250444 -0.41034652462210 - 0.38998646951657 0.59043116049692 - 0.18594424689599 0.70002646913257 - 1 0 0 2 1 - 0.42627743134199 0.06694620960371 - 0.07564115540051 0.66286897763832 - 2 1 1 4 1 - 1.18244980241771 -0.07070833458566 - 0.71681512223331 0.17979813743734 - 0.28435600284223 0.34718553749919 - 0.11984466292940 0.18615610343883 - 2 1 1 2 1 - 0.10417473689883 0.64217367817929 - 0.04299654065014 0.59297948933163 - 3 2 2 2 1 - 1.69516296042313 0.25747065743612 - 0.35182252864206 1.08909414313551 -# -S vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 - 5 - 1 0 0 4 1 - 7.60135526947176 0.04644466433542 - 1.92712121872335 -0.46442180715485 - 0.52145630746474 0.57589067086660 - 0.23053224051006 0.82658450252686 - 1 0 0 2 1 - 0.47000534787900 0.13607210601896 - 0.08346921042208 1.01912141596202 - 2 1 1 4 1 - 1.71163925783715 -0.17215067761609 - 1.15727616017168 0.25651038118084 - 0.44972707761922 0.51412229726856 - 0.19529072869880 0.44989813164736 - 2 1 1 2 1 - 0.12104241085644 0.70005749366236 - 0.06104391531999 0.82446548191468 - 3 2 2 2 1 - 1.77775111826807 0.30198332880138 - 0.40446706955369 1.09879294592768 -# -Cl vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 - 5 - 1 0 0 4 1 - 14.15113141318050 0.01760365583012 - 2.05769774375499 -0.37908068634274 - 0.82572087485037 0.37402349912468 - 0.30244290180382 0.72100329995313 - 1 0 0 2 1 - 0.51488845251473 0.17008920140210 - 0.09870632299483 0.94511357706739 - 2 1 1 4 1 - 2.84417427125301 -0.13576249516049 - 1.37751562857898 0.22343575370927 - 0.61912393312352 0.72815112650846 - 0.26192209567950 0.81901705790251 - 2 1 1 2 1 - 0.12642178872370 0.99071791873308 - 0.07398804600787 0.69660799963025 - 3 2 2 2 1 - 1.92221081473857 0.58862961166418 - 0.42831873667227 1.93785192711723 -# -Ar vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 - 5 - 1 0 0 4 1 - 14.94010112232230 0.01152186122814 - 2.24316563628522 -0.55896808085447 - 1.43897092657767 0.47334234149991 - 0.40687648629046 0.63129326500678 - 1 0 0 2 1 - 0.44025965276350 0.06924930830981 - 0.16187587354199 1.60302354292126 - 2 1 1 4 1 - 3.16548451116550 -0.07726166651067 - 1.11111171980347 0.47118173303039 - 0.41464943758065 0.75105910231543 - 0.16261649431118 0.22320116294427 - 2 1 1 2 1 - 0.15434779570894 1.47256477417099 - 0.07127089150120 0.58112694096850 - 3 2 2 2 1 - 1.46781303780062 0.64446135417555 - 0.39939640339119 1.40142058317382 -# -K vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 - 6 - 1 0 0 4 1 - 2.71268213186389 -0.13812051119136 - 0.95952715923748 0.18364778713961 - 0.41586139628557 0.05450415142759 - 0.22242831782016 0.07999307219833 - 1 0 0 3 1 - 0.74583010869989 -0.01368488452055 - 0.44773652202939 0.50756962484200 - 0.02724296719349 0.91253620540386 - 1 0 0 2 1 - 0.03266068070296 0.73967270047434 - 0.02435181022705 1.10428898000803 - 2 1 1 4 1 - 10.06549914453940 -0.03849153742757 - 0.97401948104263 0.67433239386191 - 0.37459637225509 0.61253823587090 - 0.15692152090301 0.17252094323315 - 2 1 1 3 1 - 4.04201208801782 -0.00705982310044 - 0.08725909260753 0.07780637442196 - 0.05471425780053 0.68853753377834 - 3 2 2 2 1 - 0.86663859289364 0.50204010896671 - 0.15708599785399 1.05527187844400 -# -Ca vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10 - 6 - 1 0 0 4 1 - 2.71930135153458 -0.07897864482061 - 1.88327565136819 0.18711586344335 - 0.64216390359787 0.58957864172118 - 0.33648786731667 0.37080423463247 - 1 0 0 3 1 - 3.02632432033794 -0.23362181761313 - 1.24228322650867 0.16601101841554 - 0.05348834828340 0.03585105567509 - 1 0 0 2 1 - 0.05837336749375 1.09442698040036 - 0.02992164232577 0.43115660500722 - 2 1 1 4 1 - 10.41151303960340 -0.02176110522196 - 1.18120185294167 0.30781915463470 - 0.47280654519721 0.26925698533868 - 0.20636367131387 0.06840670192198 - 2 1 1 3 1 - 1.10396352552999 -0.00936677856047 - 0.09221062601395 0.58863517499775 - 0.00765505912495 0.02865501889190 - 3 2 2 2 1 - 1.46657234954632 0.33301087727369 - 0.26154728943136 0.74033984673259 -# -Sc vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB-q11 - 7 - 1 0 0 5 1 - 12.89452114022200 0.07923699646347 - 5.07168627418082 -0.45807862567480 - 1.16718189957694 0.33641287674614 - 0.66394201322798 0.33273637780030 - 0.30965457970730 0.21145691530569 - 1 0 0 2 1 - 1.04088576779648 0.46397829100782 - 0.56809700164918 0.43514857722701 - 1 0 0 2 1 - 0.07061769277942 1.48251591467513 - 0.02724840621890 0.63934811170800 - 2 1 1 4 1 - 6.36857849626273 -0.09354587372662 - 1.94900409744236 0.34123805016260 - 0.81530169456139 0.60118000938959 - 0.31381595982668 0.26960349575556 - 2 1 1 2 1 - 0.03771043051692 0.93603716388850 - 0.02684170477774 1.28831616027965 - 3 2 2 4 1 - 11.68722591127100 0.04865778335300 - 3.31475837972588 0.20222502882277 - 1.04633673839655 0.39678723176428 - 0.31396807314404 0.45851268200358 - 3 2 2 2 1 - 0.09636953522382 0.70504143649812 - 0.03105405678271 0.57836089330312 -# -Ti vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12 - 7 - 1 0 0 5 1 - 16.46134788675210 0.08201677493479 - 5.37138681552348 -0.65048044085125 - 1.44898575691435 0.53870653793520 - 0.63891955934770 0.45044095315703 - 0.24161915133880 0.15499586634672 - 1 0 0 2 1 - 1.05173644251615 0.62775679474626 - 0.58992828825718 0.48716457489837 - 1 0 0 2 1 - 0.07525074581042 1.66378052718901 - 0.02660202523021 0.39968906395030 - 2 1 1 4 1 - 7.12242965550207 -0.03787369172284 - 2.38315383662594 0.11497528075335 - 1.02887854776570 0.22123330808835 - 0.41606996153588 0.11754220011222 - 2 1 1 2 1 - 0.17944071963401 1.26989374712469 - 0.07670428426546 0.58524657878037 - 3 2 2 4 1 - 16.28552309723140 0.05771735967735 - 4.90318642998702 0.25338842870901 - 1.64428901493411 0.54586269955500 - 0.52528154771509 0.67460179985786 - 3 2 2 2 1 - 0.17009663919737 1.16623284190010 - 0.06410352526669 0.62264213138316 -# -V vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13 - 7 - 1 0 0 5 1 - 16.25531926521180 0.09402370898305 - 6.40506312769583 -0.53718705694831 - 1.45716362496246 0.52025892664288 - 0.49992642466690 0.12252074137193 - 0.30118541702128 0.07273667420759 - 1 0 0 2 1 - 1.01260541604380 1.09855032467762 - 0.54788695292482 0.60730336181495 - 1 0 0 2 1 - 0.09093367929907 1.59518955219796 - 0.03674429261580 0.94850869678013 - 2 1 1 4 1 - 8.10309857226256 -0.08123431841579 - 2.62983655913050 0.26700427583099 - 1.11220239039225 0.48598245814955 - 0.42981251093676 0.23801739651105 - 2 1 1 2 1 - 0.13417034420797 0.86531921156491 - 0.04554173170442 1.00151212422183 - 3 2 2 4 1 - 20.99185214759670 0.04794070901416 - 6.48297379515194 0.21806836847764 - 2.25960797765775 0.48300862482201 - 0.78738846133006 0.59600556861363 - 3 2 2 2 1 - 0.26629963537684 0.87332200929533 - 0.08584877524188 0.41245536803659 -# -Cr vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14 - 7 - 1 0 0 5 1 - 19.32680787292250 0.11592874651912 - 6.89535208009382 -0.78998158930167 - 1.86964026714073 0.56370733898981 - 0.84380644554559 0.44519726797582 - 0.31158687748316 0.07064862014291 - 1 0 0 2 1 - 1.22614416711021 1.43041269371650 - 0.53678436167190 0.81720056104164 - 1 0 0 2 1 - 0.10368745519101 1.27836223651230 - 0.04045394357016 0.99883813719587 - 2 1 1 4 1 - 9.27497330456402 -0.06762688213562 - 2.83480321710681 0.24849124843791 - 1.18867190475823 0.41830925099012 - 0.45267245247641 0.19064323795998 - 2 1 1 2 1 - 0.09994344191099 0.57280581745567 - 0.02069064988174 0.82984610927155 - 3 2 2 4 1 - 25.34351844331460 0.04340925018928 - 7.83719467408049 0.20857175145185 - 2.70373099074046 0.48128031587781 - 0.92332933226103 0.60016772944583 - 3 2 2 2 1 - 0.30172903723061 1.14871930649289 - 0.09565911822765 0.61042813438153 -# -Mn vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15 - 7 - 1 0 0 5 1 - 20.84322807999790 0.10340237715420 - 7.76041941914538 -0.65614163775938 - 1.90451641354455 0.66579878807813 - 1.00132043389870 0.39652242850330 - 0.48193747251495 0.29202415473311 - 1 0 0 2 1 - 1.26826842040354 1.56549703836760 - 0.85724121387644 1.20132318880764 - 1 0 0 2 1 - 0.10914002879329 1.45774187387780 - 0.04531899244631 1.35768054818473 - 2 1 1 4 1 - 10.51243686814350 -0.09755699918071 - 3.09907313576863 0.37516917268618 - 1.32294883198538 0.59722785164620 - 0.52705531006680 0.27972639246436 - 2 1 1 2 1 - 0.34450706025663 0.62379051234458 - 0.11836136129767 1.25085230963117 - 3 2 2 4 1 - 31.81822745699660 0.04704772648557 - 10.03742166665480 0.23835879351996 - 3.53451641789282 0.57957695805034 - 1.24976177337415 0.75547266621107 - 3 2 2 2 1 - 0.41966381216195 1.10745664921737 - 0.13148965843529 0.62590728369744 -# -Fe vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16 - 7 - 1 0 0 5 1 - 22.35865515118280 0.09287154036702 - 8.72672225604981 -0.54317568789946 - 1.88351134604455 0.78800819137279 - 0.89809882976288 0.50611833990866 - 0.49914149535421 0.15146793789376 - 1 0 0 2 1 - 1.41467273311613 1.04809087853283 - 0.83896996170349 0.70194470861747 - 1 0 0 2 1 - 0.12696718990040 1.11058466398698 - 0.04829768698887 0.96018311442435 - 2 1 1 4 1 - 11.73733579650450 -0.08745707152439 - 3.49174055835389 0.32119493033926 - 1.51967031405616 0.52591423049659 - 0.61223024503663 0.26369095476061 - 2 1 1 2 1 - 0.27074051274984 0.80289064629775 - 0.11095652050469 0.61497188931359 - 3 2 2 4 1 - 37.60243651355110 0.03578806279288 - 11.98046902143030 0.18525683650375 - 4.31586284795567 0.45551803442694 - 1.58381766186133 0.61035560022035 - 3 2 2 2 1 - 0.54835725627918 1.54496607678618 - 0.17147736060513 0.81047684997795 -# -Co vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17 - 7 - 1 0 0 5 1 - 25.33531569447650 0.08776685596088 - 9.48835505477761 -0.55069271662884 - 2.10577086610054 0.73120856924089 - 1.15274156309727 0.43559123122510 - 0.60013465190793 0.26097232685217 - 1 0 0 2 1 - 1.72859304839944 0.74373875233590 - 0.96513540878636 0.94414997295050 - 1 0 0 2 1 - 0.13821753788742 1.15225617871082 - 0.04879961952518 1.32278851401508 - 2 1 1 4 1 - 13.01984682559910 -0.10668776882248 - 3.89856912823919 0.37928721119862 - 1.69191204174019 0.64607046769059 - 0.66319432699957 0.32108002284182 - 2 1 1 2 1 - 0.26623373627113 0.51671355194193 - 0.08768260228564 0.61054482275711 - 3 2 2 4 1 - 46.46718650209140 0.03673893665689 - 14.84472796296420 0.20640098691930 - 5.32478191031256 0.54596470396213 - 1.94619301996447 0.77231395163112 - 3 2 2 2 1 - 0.66369776655582 1.76484125813582 - 0.19753870309246 0.98195944623687 -# -Ni vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18 - 7 - 1 0 0 5 1 - 28.11730732894420 0.09505420404104 - 10.32311414620670 -0.61935237895683 - 2.26650133474259 0.90304606755268 - 1.03169833800425 0.57266997193393 - 0.42976311647691 0.10793611213821 - 1 0 0 2 1 - 1.58509611644903 0.53647182118217 - 0.92768842598673 0.46647052779655 - 1 0 0 2 1 - 0.14272398169983 1.05293513267987 - 0.05228856232057 0.85222907122763 - 2 1 1 4 1 - 14.64926342737870 -0.12357223482610 - 4.48724855527863 0.37304939848460 - 1.92652220191562 0.66661869449638 - 0.75557118236434 0.33435769229532 - 2 1 1 2 1 - 0.32092333803000 1.10979690050587 - 0.12459743876234 1.06398612524992 - 3 2 2 4 1 - 55.79559687333020 0.03201625499259 - 17.67171344282220 0.20655852433551 - 6.45888437059916 0.57688073656840 - 2.37544958031449 0.85363297804915 - 3 2 2 2 1 - 0.80859790677381 1.57700498329423 - 0.23925620943067 0.90405726655559 -# -Cu vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB-q19 - 7 - 1 0 0 5 1 - 30.09565446477430 0.08811100245007 - 11.18946541511800 -0.56686461828878 - 2.54145211839000 0.69060161301736 - 1.29051076402860 0.52664298701505 - 0.60896181565802 0.13222784236211 - 1 0 0 2 1 - 2.01843047851479 0.94619474434395 - 0.84913897488191 0.96185281588315 - 1 0 0 2 1 - 0.15560925102827 1.20550559118007 - 0.05510026391554 1.04027558121653 - 2 1 1 4 1 - 16.19791689693360 -0.10594597322005 - 4.48790831337277 0.42541791364921 - 1.92836607764851 0.64263277956942 - 0.76394323655501 0.29231792166928 - 2 1 1 2 1 - 0.29984022763203 1.29285682139400 - 0.11677340339326 1.06120557154719 - 3 2 2 4 1 - 60.48729793891020 0.03202632734980 - 19.23304640566050 0.18697491741799 - 6.96509068982110 0.51938775298484 - 2.56890337251232 0.76242581965170 - 3 2 2 2 1 - 0.87580962813436 0.87787766351299 - 0.25769050917147 0.51299172870086 -# -Zn vDZP-GTH-q20 vDZP-PTB-GTH-q20 vDZP-UZH-q20 vDZP-PTB-UZH-q20 vDZP-q20 vDZP-PTB-q20 - 7 - 1 0 0 5 1 - 33.87447371437470 0.07127761693686 - 11.97262295636660 -0.50675872975392 - 2.96171439597715 0.49337899869900 - 1.82998191248983 0.30731214036636 - 0.87055473573161 0.24910839786817 - 1 0 0 2 1 - 1.73920386067503 1.18912658403212 - 0.78495810680974 0.34049714968923 - 1 0 0 2 1 - 0.17377748283136 1.05616686670472 - 0.05893615761193 0.87558410260792 - 2 1 1 4 1 - 18.42885273653570 -0.07278325437048 - 4.75782851619193 0.32048700618572 - 2.05150491110326 0.46495512339692 - 0.81129009016039 0.20207242769481 - 2 1 1 2 1 - 0.28032952742908 0.29068071343548 - 0.07496762940887 0.34083269265429 - 3 2 2 4 1 - 69.34578392022691 0.03889447576834 - 22.34464346303680 0.22593676000861 - 8.23007374675793 0.62519911729520 - 3.12960763764773 0.94243031594423 - 3 2 2 2 1 - 1.11544534423824 1.30003906394749 - 0.35043843385345 0.72542857805596 -# -Ga vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 - 5 - 1 0 0 4 1 - 3.46185109971212 0.08659663469784 - 1.67337427182544 -0.27058736269094 - 0.21131836801432 0.35181939401313 - 0.09782815329546 0.28541668684396 - 1 0 0 2 1 - 0.15162701073289 0.29790265007581 - 0.05560437627029 0.81145921232639 - 2 1 1 4 1 - 1.22407219691830 -0.14233424735505 - 0.57034068702107 0.15630095727994 - 0.17634218191662 0.41423347326142 - 0.06933812705901 0.18720256434825 - 2 1 1 2 1 - 0.10320214866793 0.78168020065060 - 0.03252136206804 1.13990410234366 - 3 2 2 2 1 - 0.43413675870495 0.63072429303666 - 0.13643695079330 1.73537644005718 -# -Ge vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 - 5 - 1 0 0 4 1 - 3.21749610168837 0.22095701343811 - 1.91816657264174 -0.51168375371952 - 0.21490386425982 0.83162235501322 - 0.06758993032021 0.20501895867410 - 1 0 0 2 1 - 0.46569625876095 0.24271531618674 - 0.06017402512043 1.57035045611352 - 2 1 1 4 1 - 3.91417955704658 0.07144887754424 - 2.34646863055538 -0.19601425378984 - 0.27386111194410 0.72247797662707 - 0.10599007127312 0.31980908157058 - 2 1 1 2 1 - 0.20213506516904 0.21931759624270 - 0.06121468711745 1.97374282491186 - 3 2 2 2 1 - 0.37000963311976 1.07125850340278 - 0.13297620139785 1.06036050672317 -# -As vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 - 5 - 1 0 0 4 1 - 3.50769364294998 0.15803185398044 - 1.88838302598839 -0.49080579597433 - 0.28811124045649 0.72954089315857 - 0.14318008806770 0.32667357975918 - 1 0 0 2 1 - 0.35243851422572 0.16879237413168 - 0.07312649850488 1.05877971083647 - 2 1 1 4 1 - 1.35825540905118 -0.16506103856338 - 0.93464770281400 0.15411956845017 - 0.29265443765106 0.26975277091687 - 0.12292731860645 0.17450922823786 - 2 1 1 2 1 - 0.11876753713984 0.87868099769832 - 0.04760510369711 1.16234289218782 - 3 2 2 2 1 - 0.31448793886867 0.83154753912943 - 0.21849396522834 1.03342386774801 -# -Se vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 - 5 - 1 0 0 4 1 - 3.65086573059395 0.23145744496794 - 2.21090360918759 -0.56353385515515 - 0.33517092815025 0.72986207384507 - 0.15163883673408 0.31565716524495 - 1 0 0 2 1 - 0.59963882217341 0.12602515734170 - 0.07558213426426 1.06925257904117 - 2 1 1 4 1 - 1.50714825743864 -0.16260542240832 - 0.91336741463632 0.18349991828310 - 0.34122197869817 0.37223532153097 - 0.15043258727079 0.27195900360554 - 2 1 1 2 1 - 0.15708285449003 0.53081630571170 - 0.06127242688510 1.59839118385804 - 3 2 2 2 1 - 0.36759750262963 1.06090973518118 - 0.22301318743399 0.89301458429176 -# -Br vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 - 5 - 1 0 0 4 1 - 4.21401463500795 0.16569202846995 - 2.41218869859389 -0.47687719321811 - 0.39106702701028 0.71029960203002 - 0.16467425270450 0.36209303636074 - 1 0 0 2 1 - 0.48559966469697 0.14582587759269 - 0.07459899460523 0.76808735869010 - 2 1 1 4 1 - 1.78994725314441 -0.20735682820073 - 1.29203618741253 0.18610796920433 - 0.44938325215957 0.33252433319548 - 0.19459016732936 0.30377872105373 - 2 1 1 2 1 - 0.12275975996677 0.80413473419575 - 0.06673862573068 1.31991952670031 - 3 2 2 2 1 - 0.44243814664273 1.15867276826642 - 0.24584901879465 1.02136622781895 -# -Kr vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 - 5 - 1 0 0 4 1 - 3.98651144063636 0.29055995702397 - 2.94390174479250 -0.51611102992428 - 0.42990186672738 0.56497158669987 - 0.15182183889992 0.27235169491091 - 1 0 0 2 1 - 0.33471181296761 0.19305421033490 - 0.11174516891054 0.89754636177110 - 2 1 1 4 1 - 2.15395768619348 -0.17856542389596 - 1.28374868554691 0.17271544361119 - 0.50168556173059 0.40070071592933 - 0.23752026797651 0.31652819861337 - 2 1 1 2 1 - 0.14011316117246 0.94035713814503 - 0.08920490864238 0.84692222477523 - 3 2 2 2 1 - 0.52630128530986 1.17441832861239 - 0.20310026678650 0.97530288483346 -# -Rb vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 - 6 - 1 0 0 4 1 - 3.86999959984632 0.12231988858184 - 2.13090463610438 -0.66684683108045 - 0.73800202678327 0.41804690608718 - 0.40952874283887 0.51612189822251 - 1 0 0 3 1 - 1.35058072675788 0.44122899316401 - 0.67212346140712 -0.18018319114277 - 0.21502604019343 0.94098889720967 - 1 0 0 2 1 - 0.04172757369765 0.19482323237311 - 0.01817308536683 0.24078490810816 - 2 1 1 4 1 - 2.76741041751077 -0.10099146105584 - 0.69027927251483 0.52310211233006 - 0.27213468648757 0.50958615625713 - 0.09986131422309 0.10528135689940 - 2 1 1 3 1 - 0.48386842591808 -0.02196731939275 - 0.06499033909308 0.19219856324390 - 0.02634416703649 0.25477880308736 - 3 2 2 2 1 - 0.48295290859184 0.81491894565440 - 0.11859968012606 1.16027248170116 -# -Sr vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10 - 6 - 1 0 0 4 1 - 1.69270663745913 -0.39334174806658 - 1.14979578577212 0.20840781014777 - 0.66913147793161 0.41056047376593 - 0.24822007672481 0.22356894003551 - 1 0 0 3 1 - 1.88626651140734 0.40323519358777 - 0.40016439015645 -0.07724477489898 - 0.08792861720296 0.26402051584613 - 1 0 0 2 1 - 0.05944319681039 1.17340953385752 - 0.02858468610238 1.21411471117826 - 2 1 1 4 1 - 2.80664769930485 -0.05921092742353 - 0.81937652470222 0.26353148300848 - 0.34815826779669 0.25383919808324 - 0.14600364696159 0.05472601882252 - 2 1 1 3 1 - 0.93515049825408 -0.00991794392130 - 0.08778635697440 0.73145492127529 - 0.04542099313277 0.22791628350655 - 3 2 2 2 1 - 0.68840635289951 0.49090353771225 - 0.19270464701530 0.76366268445169 -# -Y vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB-q11 - 7 - 1 0 0 5 1 - 7.29654989194619 0.19534178978411 - 2.68842218559690 -1.83835917184801 - 2.17764257238795 1.02395089889483 - 0.65909068358307 0.67761251620615 - 0.31800031309769 0.28680325376023 - 1 0 0 2 1 - 0.67481295746716 0.58566528548773 - 0.29035336261769 0.29207205207443 - 1 0 0 2 1 - 0.06166782374830 1.47113978437390 - 0.02567351221369 0.43408928593016 - 2 1 1 4 1 - 2.41307390589255 -0.89610990134957 - 1.99111833544543 0.92091488321138 - 0.64488502899150 0.74724980099414 - 0.26215814951495 0.35896757824514 - 2 1 1 2 1 - 0.09025183444311 1.58769459978120 - 0.03873454087454 1.12498916980766 - 3 2 2 4 1 - 2.64066708228761 -0.05141032946211 - 1.37723169328023 0.25969160973762 - 0.52117030350539 0.64767013497710 - 0.19131794567712 0.72277203217054 - 3 2 2 2 1 - 0.06656117195178 0.63557553406114 - 0.02105871401347 0.21319885282143 -# -Zr vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12 - 7 - 1 0 0 5 1 - 7.63675545943527 0.22559438781648 - 3.05946060471512 -2.02177093459625 - 2.73428946974456 1.04398776152413 - 0.97403052983096 0.64948151364621 - 0.32123776818539 0.27197854275399 - 1 0 0 2 1 - 0.66611831332791 0.61009837266847 - 0.38200492999908 0.27936680171962 - 1 0 0 2 1 - 0.07863898503707 1.57300006927570 - 0.03097770783604 0.59116947872910 - 2 1 1 4 1 - 2.63530453671629 -0.85120362833934 - 2.13970167296543 0.89212046900265 - 0.70127026188674 0.71047775331723 - 0.29411757582580 0.29252821350465 - 2 1 1 2 1 - 0.15396346103806 1.43856000940763 - 0.08826210119058 0.99572538749440 - 3 2 2 4 1 - 3.20104757766065 -0.03889249843554 - 1.48504872798750 0.27569246819648 - 0.55957425351659 0.64643650954368 - 0.19661886886770 0.66653611342300 - 3 2 2 2 1 - 0.06245181540084 0.64994800435071 - 0.02032592875613 0.19480984560693 -# -Nb vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13 - 7 - 1 0 0 5 1 - 8.22690767236979 0.17386921456277 - 5.25885393823949 0.40071642161065 - 4.02490900299962 -1.29244288314349 - 1.19512996322882 0.47428687238234 - 0.35966573446372 0.27291898570743 - 1 0 0 2 1 - 0.78097211161377 0.60945662482697 - 0.46814978991361 0.30991052896299 - 1 0 0 2 1 - 0.08433029999932 1.27084805125266 - 0.03491866662395 0.59118963113149 - 2 1 1 4 1 - 2.87135159000081 -0.87321747392709 - 2.28093559668165 0.94054348226076 - 0.74355149074568 0.76023725835376 - 0.29806925026679 0.26955648551301 - 2 1 1 2 1 - 0.15259560550424 1.40168766194748 - 0.06832745466076 1.01058269664647 - 3 2 2 4 1 - 3.36788030634544 -0.05167260587218 - 1.75656478130190 0.28451625178874 - 0.65873501769308 0.66423293358170 - 0.23105939639702 0.65882532179388 - 3 2 2 2 1 - 0.07221622637410 0.69696674973301 - 0.02480109991976 0.19662414764575 -# -Mo vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14 - 7 - 1 0 0 5 1 - 9.67375251286961 0.29363953979115 - 3.57228214673257 -1.85761487110836 - 1.53084975489364 1.22486412851556 - 0.63199683983881 0.66045610615251 - 0.28883932947259 0.29615335223903 - 1 0 0 2 1 - 0.77841799693620 0.60363241442915 - 0.53417265281335 0.30187130604015 - 1 0 0 2 1 - 0.08762652515148 1.31708778367169 - 0.03356268185884 0.58074317936252 - 2 1 1 4 1 - 3.09370767336553 -0.82663157747408 - 2.40364187335152 0.90067486079013 - 0.81824031490288 0.71182851769390 - 0.33620587998724 0.26948992931805 - 2 1 1 2 1 - 0.14193616200258 1.30312958917723 - 0.05114205787154 1.26288165576363 - 3 2 2 4 1 - 4.24870663770851 -0.05604742198312 - 2.04307670113320 0.26048207887917 - 0.81921959919475 0.64589177845706 - 0.30062328717601 0.68075817071301 - 3 2 2 2 1 - 0.09992493985919 0.93416755248897 - 0.03383758535234 0.22596285555592 -# -Tc vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15 - 7 - 1 0 0 5 1 - 8.73448823153519 0.19182914156267 - 3.83589909506826 -2.10577511652423 - 3.46975174468470 1.51846664758605 - 0.96712451616488 0.73229268559988 - 0.42418260399305 0.27413963335353 - 1 0 0 2 1 - 1.00392452722883 0.60161333201991 - 0.54301311632525 0.29514500985930 - 1 0 0 2 1 - 0.08809423699338 1.30125653582761 - 0.03368277486031 0.53782365393398 - 2 1 1 4 1 - 3.40502398494387 -0.85498299673350 - 2.56426507400282 0.95931900957471 - 0.86358162517156 0.82884661520619 - 0.33741102999526 0.25514452607012 - 2 1 1 2 1 - 0.09179551766702 1.10146698778283 - 0.02987928277402 1.93711548462029 - 3 2 2 4 1 - 5.09773211075838 -0.05466767994065 - 2.18713833316195 0.26418241009227 - 0.97662447591317 0.62383100140671 - 0.39605193495866 0.66336165080726 - 3 2 2 2 1 - 0.14811004054181 1.02980235572100 - 0.05968869159526 0.26139356025834 -# -Ru vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16 - 7 - 1 0 0 5 1 - 9.69650048143034 0.17636899594412 - 3.98649020767744 -1.98131183005159 - 3.50727055421684 1.41377078134131 - 1.04439863803745 0.65725409085250 - 0.44875191998693 0.25239337413815 - 1 0 0 2 1 - 1.06440304555683 0.56676164870850 - 0.62777998281916 0.30281158764011 - 1 0 0 2 1 - 0.10179318395279 1.33489381771574 - 0.03477641198216 0.60596716743439 - 2 1 1 4 1 - 3.76340429509214 -0.85944447104669 - 2.77087245796112 0.95552623177589 - 0.98857243100516 0.89394024527631 - 0.40859785445827 0.33456401818876 - 2 1 1 2 1 - 0.18768700429037 1.56674918523529 - 0.05150473962668 0.91352524128139 - 3 2 2 4 1 - 5.55003209032165 -0.05784676103848 - 2.44635581938185 0.25363847865258 - 1.07334202551574 0.58349087835445 - 0.42938940489029 0.58959213043987 - 3 2 2 2 1 - 0.16505264516680 1.11629629718284 - 0.06884489728870 0.26525710622331 -# -Rh vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17 - 7 - 1 0 0 5 1 - 10.61227715996830 0.16850310245998 - 4.17571135756162 -1.84733883660643 - 3.54019826470641 1.31106735015494 - 1.05471245757350 0.69799386830301 - 0.46347694182681 0.18586553115802 - 1 0 0 2 1 - 1.12098788559612 0.63095370306726 - 0.50535444019671 0.26316593415755 - 1 0 0 2 1 - 0.10779905575112 0.89505830901478 - 0.03559370831610 0.45771413191511 - 2 1 1 4 1 - 3.91576276010694 -1.15544593145038 - 3.21494627268575 1.20303067206900 - 1.13839001431618 0.79207491642498 - 0.48390020651210 0.36195596999608 - 2 1 1 2 1 - 0.17380179070341 1.46777654571461 - 0.05895508377935 1.88869983397481 - 3 2 2 4 1 - 6.39682745880457 -0.04840930022491 - 2.90832476834207 0.26703553016171 - 1.36766612062141 0.69402058336551 - 0.57307457299760 0.79296189037396 - 3 2 2 2 1 - 0.21541798487179 1.16615184937692 - 0.07469447562003 0.26493753121633 -# -Pd vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18 - 7 - 1 0 0 5 1 - 11.26004220523050 0.16409757705564 - 4.44755440793674 -1.86672250252735 - 3.79895042991320 1.35973686267111 - 1.12519123980090 0.56553004617781 - 0.45255602926000 0.18877288764321 - 1 0 0 2 1 - 1.15150596150734 0.94465262486835 - 0.75802288725444 0.20435104931318 - 1 0 0 2 1 - 0.11434110690842 0.95443721993976 - 0.04162207160516 0.47120858506515 - 2 1 1 4 1 - 4.28020233090925 -1.17737734053395 - 3.25839393793078 1.28873573870838 - 1.16545499028153 1.06068570291479 - 0.48822109938985 0.40995387072130 - 2 1 1 2 1 - 0.20127539480129 1.77571712096043 - 0.05705358425568 1.17393556109297 - 3 2 2 4 1 - 6.93933503903740 -0.04562614946586 - 3.00413061016028 0.31183941097614 - 1.36559004961465 0.71805555738026 - 0.57051882259155 0.70973934564284 - 3 2 2 2 1 - 0.23521130633529 0.76154463762621 - 0.09854861474328 0.25265080191696 -# -Ag vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB-q19 - 7 - 1 0 0 5 1 - 11.13738018575380 0.17011339408957 - 4.98968629393956 -1.88773545956666 - 4.47592019405193 1.43435681270576 - 1.20148634317478 0.86852861266859 - 0.51039266788550 0.19212260144310 - 1 0 0 2 1 - 1.16886529447267 0.98123966445693 - 0.70389250851789 0.30122144027631 - 1 0 0 2 1 - 0.10937417285488 1.05399397907229 - 0.03377658400264 0.41152198350819 - 2 1 1 4 1 - 4.55637268460979 -1.20293335593501 - 3.51316626133765 1.31329658885021 - 1.24479486398560 1.03631291022647 - 0.51204773855290 0.38329427044917 - 2 1 1 2 1 - 0.17641680012895 0.97370356012761 - 0.05237203283625 0.91291048748886 - 3 2 2 4 1 - 7.44645339176443 -0.04568584883564 - 3.25592797616383 0.33432121761223 - 1.45817738575535 0.75903714547399 - 0.59630571847878 0.72966874336847 - 3 2 2 2 1 - 0.22982551350926 1.45800445330810 - 0.09015196987088 0.26910101069650 -# -Cd vDZP-GTH-q20 vDZP-PTB-GTH-q20 vDZP-UZH-q20 vDZP-PTB-UZH-q20 vDZP-q20 vDZP-PTB-q20 - 7 - 1 0 0 5 1 - 12.01724450480540 0.16933996625051 - 5.11421782555931 -1.89854344311818 - 4.44694011542972 1.45085379486522 - 1.21662834922767 0.93352398448325 - 0.53205212674715 0.19396846398445 - 1 0 0 2 1 - 1.05510598741113 1.27280825408294 - 0.60414832930649 0.22914263786907 - 1 0 0 2 1 - 0.14638339432580 0.69675421120105 - 0.04704647943946 0.35896090592862 - 2 1 1 4 1 - 4.75723324663366 -1.07691068748833 - 3.86737240805002 1.15177972970544 - 1.35882307713677 0.72143213782031 - 0.57709877934146 0.27879009725715 - 2 1 1 2 1 - 0.18236081583022 0.80498841998162 - 0.06241927598375 0.59819334598038 - 3 2 2 4 1 - 8.11002005904231 -0.02522241280673 - 3.45172676856943 0.21188529727955 - 1.58170828179463 0.44754235048682 - 0.67340797566372 0.41866816604031 - 3 2 2 2 1 - 0.27263446891220 1.11644884788553 - 0.11333986732187 0.17532713675150 -# -In vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 - 5 - 1 0 0 4 1 - 1.42475320483522 0.19521636956358 - 0.96777651827790 -0.39033591837345 - 0.18931658023632 0.33206651239327 - 0.06968298669269 0.48191220446694 - 1 0 0 2 1 - 0.26206402353892 0.05192877447641 - 0.06445877098554 0.80190631716924 - 2 1 1 4 1 - 1.81044902714695 0.06134492240344 - 1.04664349668178 -0.19315712982543 - 0.18498757809570 0.45839009660822 - 0.07186161982420 0.19415813093013 - 2 1 1 2 1 - 0.13809817085574 0.10463173386408 - 0.04124758088868 0.86849324491158 - 3 2 2 2 1 - 0.13824200513846 0.57339563706756 - 0.07977730044141 1.01621980615533 -# -Sn vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 - 5 - 1 0 0 4 1 - 2.40106207885046 0.14952719710328 - 1.15331611552832 -0.50278133236028 - 0.22691476438787 0.51524215919187 - 0.11003794849691 0.38362082945925 - 1 0 0 2 1 - 0.31722548721518 0.15735314538475 - 0.06105399717805 0.98240576232517 - 2 1 1 4 1 - 2.56689842548758 0.05505120086400 - 1.49926043598471 -0.16973876985844 - 0.22703474764525 0.49318321072512 - 0.09217949893447 0.32703378631326 - 2 1 1 2 1 - 0.17340734706624 0.22560687702120 - 0.04867454971076 2.06530046413178 - 3 2 2 2 1 - 0.24110238601728 1.10109030996696 - 0.11655133599817 1.47446573540032 -# -Sb vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 - 5 - 1 0 0 4 1 - 1.90129149643421 0.37239098671745 - 1.44947512029410 -0.58982166452783 - 0.25517966338832 0.23802052501169 - 0.15955730137510 0.28260207454587 - 1 0 0 2 1 - 0.35511412659106 0.12670179395118 - 0.06739314185934 1.04662080052824 - 2 1 1 4 1 - 2.37568985170905 0.05112258423850 - 1.34806277439836 -0.16107577928868 - 0.24374463681885 0.40576515273200 - 0.10716699000890 0.18648653297769 - 2 1 1 2 1 - 0.20541944872198 0.14029156970485 - 0.06291629134387 1.92693432850263 - 3 2 2 2 1 - 0.20528424887171 1.92344883142467 - 0.16119468511114 1.08407527677881 -# -Te vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 - 5 - 1 0 0 4 1 - 2.08351413068471 0.80228557837051 - 1.71450790160407 -1.14743200231690 - 0.24372185703899 0.70937279949778 - 0.13068137045010 0.12696508468297 - 1 0 0 2 1 - 0.31579440507890 0.19060037470760 - 0.08822133123985 0.83670422418475 - 2 1 1 4 1 - 2.48101281064376 0.07390169205076 - 1.39916920547657 -0.23878362766152 - 0.22994630823613 0.34045550086613 - 0.12743463829796 0.24795129980497 - 2 1 1 2 1 - 0.50381641943537 0.91967671609539 - 0.05680962337400 0.79757126454194 - 3 2 2 2 1 - 0.19201818297806 1.57139765565271 - 0.06443786485448 0.96977750919690 -# -I vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 - 5 - 1 0 0 4 1 - 2.46763775591826 0.27019103938286 - 1.69692816235658 -0.51485358190174 - 0.29883621532812 0.44603197452609 - 0.13919922703120 0.19399329143249 - 1 0 0 2 1 - 0.24143761279295 0.21406032541844 - 0.07820990642457 0.85332611366061 - 2 1 1 4 1 - 0.95441786604895 -0.26789044974814 - 0.66358985951919 0.29430719491964 - 0.23675013421207 0.24602197965254 - 0.13058473950737 0.13877337780575 - 2 1 1 2 1 - 0.22916824246265 0.06310584973216 - 0.06722088462944 2.03005652065806 - 3 2 2 2 1 - 0.32794162356537 0.15962688042706 - 0.22851454592179 1.06491073150809 -# -Xe vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 - 5 - 1 0 0 4 1 - 2.75509592482670 0.24989692702291 - 1.73831236699465 -0.53763166073228 - 0.35804665046733 0.48910173886153 - 0.14212460362501 0.26800603772730 - 1 0 0 2 1 - 0.27547885022076 0.19332270035025 - 0.10090705759761 0.88785927184152 - 2 1 1 4 1 - 1.11783971930001 -0.27636707942913 - 0.69126791007402 0.32317875600964 - 0.27926771306109 0.29835862877949 - 0.15595549885960 0.22688522936860 - 2 1 1 2 1 - 0.26535202698158 0.06733676589567 - 0.07589274431246 1.83024378138774 - 3 2 2 2 1 - 0.40278020851110 0.16137859615603 - 0.24363282692561 1.04374483574107 -# -Cs vDZP-GTH-q9 vDZP-PTB-GTH-q9 vDZP-UZH-q9 vDZP-PTB-UZH-q9 vDZP-q9 vDZP-PTB-q9 - 6 - 1 0 0 4 1 - 2.17243332334312 0.09394489713645 - 1.21355942986731 -0.57487685188440 - 0.91307418103759 0.38029335066284 - 0.31388049817961 0.27553912587776 - 1 0 0 3 1 - 1.29443439025071 -0.24688200831498 - 1.08875626351396 0.35249353701830 - 0.14199020190619 1.01388442039574 - 1 0 0 2 1 - 0.11048681862939 0.14294819157470 - 0.02103622615519 0.28995517747406 - 2 1 1 4 1 - 1.29661206281324 -0.15820527038683 - 0.51158764950597 0.41148081311413 - 0.20155009232928 0.41426255828087 - 0.06533847807522 0.07230217582307 - 2 1 1 3 1 - 0.29967572233189 -0.09735552329440 - 0.06347084330549 0.07006429755797 - 0.02936375353157 0.66022157618674 - 3 2 2 2 1 - 0.28801315296364 1.13041770831029 - 0.09477615326285 0.95669754710698 -# -Ba vDZP-GTH-q10 vDZP-PTB-GTH-q10 vDZP-UZH-q10 vDZP-PTB-UZH-q10 vDZP-q10 vDZP-PTB-q10 - 6 - 1 0 0 4 1 - 2.16522443957251 0.17212697266854 - 1.56360666301505 -0.41249852067833 - 0.46838866009412 0.40343379250073 - 0.18249063032947 0.15393591497681 - 1 0 0 3 1 - 0.96981188119938 0.33217393271779 - 0.43833580757056 -0.09359871281010 - 0.05141392751414 0.27582947581437 - 1 0 0 2 1 - 0.03842068546814 0.34824920663309 - 0.03482715662764 1.04922299327412 - 2 1 1 4 1 - 1.24686767725796 -0.09071335217622 - 0.61971910416621 0.18606534686066 - 0.31472219197007 0.05334591733781 - 0.21821487264063 0.12403888645625 - 2 1 1 3 1 - 0.88882323800378 -0.00926690173611 - 0.11233942495550 0.52002915373903 - 0.04891725154183 0.29475365405569 - 3 2 2 2 1 - 0.37636279837515 0.74074730006807 - 0.12267839109061 0.54408554784236 -# -La vDZP-GTH-q11 vDZP-PTB-GTH-q11 vDZP-UZH-q11 vDZP-PTB-UZH-q11 vDZP-q11 vDZP-PTB-q11 - 7 - 1 0 0 4 1 - 2.96151881528895 0.34443659584899 - 2.11689888732538 -0.62462227609972 - 0.52115246496810 0.51512723767483 - 0.23006939858643 0.24621845800595 - 1 0 0 2 1 - 0.57954611926971 0.93770951541648 - 0.29050975293757 1.16436733135073 - 1 0 0 2 1 - 0.04891676258396 1.10599577692508 - 0.01860473748128 0.46496711185814 - 2 1 1 4 1 - 3.24524564320583 0.17676909445968 - 2.47089043541204 -0.33271364667560 - 0.54530385697300 0.52675751926323 - 0.21653796668909 0.33661076766143 - 2 1 1 2 1 - 0.03329936909886 1.04402267284473 - 0.00674572415619 0.06735390167864 - 3 2 2 4 1 - 1.50984881560618 -0.09162246345067 - 0.74300987543605 0.17919634442285 - 0.33987913504401 0.48542746758993 - 0.13751228653259 0.46316703197122 - 3 2 2 2 1 - 0.06043225224083 0.86661610869281 - 0.02144677108783 0.43687307238562 -# -Ce vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12 - 9 - 1 0 0 4 1 - 2.33870826940000 0.13042319193000 - 1.32193805990000 -0.94540743539000 - 0.93665343051000 0.57866012997000 - 0.43317450783000 0.19922843248000 - 1 0 0 2 1 - 0.78716138519000 0.61399977932000 - 0.25614102871000 0.97494473290000 - 1 0 0 2 1 - 0.04286244037800 1.45004460390000 - 0.01952135270800 0.34746965573000 - 2 1 1 4 1 - 2.21977493380000 0.19603088989000 - 2.01891250710000 -0.32025752375000 - 0.59208736304000 0.40620759267000 - 0.27715890834000 0.24351774688000 - 2 1 1 1 1 - 0.15606258029000 1.00000000000000 - 3 2 2 3 1 - 1.08422138550000 -0.01435288034900 - 0.44854017505000 0.58846622273000 - 0.15196094511000 0.14755321786000 - 3 2 2 2 1 - 0.13954925920000 1.53934400790000 - 0.04087402578300 0.36900964488000 - 4 3 3 5 1 - 34.14539926200000 0.03217050940200 - 12.06542899800000 0.14007121521000 - 4.45011120560000 0.28422046329000 - 1.67640322960000 0.34240233416000 - 0.65208463631000 0.12381738303000 - 4 3 3 2 1 - 0.54519939730000 0.89984480505000 - 0.16190740048000 0.96684920740000 -# -Pr vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13 - 9 - 1 0 0 4 1 - 3.16898465180000 0.17163109833000 - 1.66789071680000 -0.99583823380000 - 0.81218612542000 0.27245845030000 - 0.60152924495000 0.15242165492000 - 1 0 0 2 1 - 0.90387535210000 0.65750424867000 - 0.30118917715000 0.54246743540000 - 1 0 0 2 1 - 0.06261565670500 0.95951157448000 - 0.02240554638200 0.28985082359000 - 2 1 1 4 1 - 2.48210813690000 0.20340061220000 - 2.25738199670000 -0.34095322639000 - 0.68556585041000 0.45313355506000 - 0.38714466910000 0.08785898375300 - 2 1 1 1 1 - 0.22038106400000 1.00000000000000 - 3 2 2 3 1 - 1.00253321580000 -0.01935112201600 - 0.75022354094000 0.59802933685000 - 0.22932905332000 0.13854490351000 - 3 2 2 2 1 - 0.20567375317000 0.68433658929000 - 0.04653182368400 0.19128774083000 - 4 3 3 5 1 - 40.23288193000000 0.03972769566700 - 14.43909690100000 0.18597356832000 - 5.66682423180000 0.36484675429000 - 2.43787325530000 0.39320298318000 - 1.04982739530000 0.15185236161000 - 4 3 3 2 1 - 1.15590460690000 0.64943344381000 - 0.36718486505000 0.73833521094000 -# -Nd vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14 - 9 - 1 0 0 4 1 - 2.39944523110000 0.33005251961000 - 1.68288432430000 -1.08781200630000 - 0.98814172882000 0.22802643482000 - 0.20892020623000 0.19056875363000 - 1 0 0 2 1 - 1.12729879790000 0.72112013410000 - 0.48928449185000 0.80359330200000 - 1 0 0 2 1 - 0.02430384069800 0.50486238891000 - 0.01302960922700 0.61269624181000 - 2 1 1 4 1 - 2.32473534600000 0.17014791696000 - 2.05621914560000 -0.35517864681000 - 0.69782906294000 0.57219729171000 - 0.50919467939000 0.08576128492900 - 2 1 1 1 1 - 0.23546913951000 1.00000000000000 - 3 2 2 3 1 - 1.07457729890000 -0.01762018621700 - 0.47206210362000 0.70820315528000 - 0.20001586337000 0.16864766654000 - 3 2 2 2 1 - 0.14261726432000 0.52089059290000 - 0.05763192366300 0.18061005361000 - 4 3 3 5 1 - 46.84718594500000 0.03050242403700 - 17.01930428300000 0.15310458698000 - 6.79862125400000 0.31687680631000 - 2.88709156310000 0.40686652959000 - 1.10898220420000 0.16639626932000 - 4 3 3 2 1 - 1.26179473070000 0.58596675664000 - 0.38876400830000 0.61199823094000 -# -Pm vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15 - 9 - 1 0 0 4 1 - 2.93042833890000 0.35717715422000 - 1.92749849360000 -1.17011915430000 - 0.77254891437000 0.23006833621000 - 0.16984309946000 0.18382815901000 - 1 0 0 2 1 - 1.06202111330000 0.22984322387000 - 0.44306165634000 0.64038534886000 - 1 0 0 2 1 - 0.04708034194100 0.56694520729000 - 0.02013107682900 0.95173018826000 - 2 1 1 4 1 - 2.52640955810000 0.18635062123000 - 2.18288237840000 -0.35938323404000 - 0.67834529941000 0.57393619220000 - 0.36842227341000 0.20324099471000 - 2 1 1 1 1 - 0.21745202643000 1.00000000000000 - 3 2 2 3 1 - 1.17593762490000 -0.01961503955300 - 0.43743803798000 0.68449554350000 - 0.21286751789000 0.13880279941000 - 3 2 2 2 1 - 0.11223743237000 0.34613829811000 - 0.02951340692200 0.26373925997000 - 4 3 3 5 1 - 49.70802267000000 0.03065685094600 - 17.96643803600000 0.15467589903000 - 7.10208058510000 0.33065482216000 - 2.90814250990000 0.44445096865000 - 1.21560631430000 0.27056890143000 - 4 3 3 2 1 - 0.87975604481000 0.56228042605000 - 0.35980559820000 0.72234081803000 -# -Sm vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16 - 9 - 1 0 0 4 1 - 3.19846898600000 0.38870099316000 - 2.05463839570000 -1.29667242260000 - 0.82422222266000 0.22776680729000 - 0.16016847729000 0.17283307905000 - 1 0 0 2 1 - 0.94660988489000 0.28694846973000 - 0.42826340683000 0.67162063994000 - 1 0 0 2 1 - 0.05523692262500 0.59959512081000 - 0.02461741160700 0.91217910521000 - 2 1 1 4 1 - 2.51312407880000 0.19131016970000 - 2.23718890040000 -0.36139913837000 - 0.69782770455000 0.57566387177000 - 0.38056570145000 0.17549893329000 - 2 1 1 1 1 - 0.22562301428000 1.00000000000000 - 3 2 2 3 1 - 0.92653512511000 -0.01746365572800 - 0.51936289270000 0.58599759407000 - 0.22109803651000 0.16764874679000 - 3 2 2 2 1 - 0.15430482491000 0.31194563860000 - 0.05390011563200 0.23554680276000 - 4 3 3 5 1 - 50.12802207800000 0.03296778299400 - 18.16474252700000 0.15842286061000 - 7.18350271620000 0.32583914580000 - 2.96275410670000 0.42163720622000 - 1.23214097670000 0.25172080850000 - 4 3 3 2 1 - 0.93057739827000 0.53193975250000 - 0.37279789011000 0.76357516248000 -# -Eu vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17 - 9 - 1 0 0 4 1 - 3.34505990570000 0.37597016675000 - 2.07557406200000 -1.40513177680000 - 0.94042698165000 0.23250560461000 - 0.18167465041000 0.19260813349000 - 1 0 0 2 1 - 1.05216633410000 0.32760603173000 - 0.44292626550000 0.64365988055000 - 1 0 0 2 1 - 0.06141409282400 0.58823078916000 - 0.03178417718400 0.93060951333000 - 2 1 1 4 1 - 2.49563400850000 0.19416454017000 - 2.29250671560000 -0.35674794310000 - 0.72059130792000 0.56742806498000 - 0.38614252682000 0.17026311834000 - 2 1 1 1 1 - 0.22937458805000 1.00000000000000 - 3 2 2 3 1 - 0.96494660921000 -0.01632707992800 - 0.49732776274000 0.71435560855000 - 0.21250337204000 0.16484802692000 - 3 2 2 2 1 - 0.15545285857000 0.31774982666000 - 0.05841943072200 0.21065628727000 - 4 3 3 5 1 - 51.09538412600000 0.03530594922200 - 18.47359632600000 0.16233513670000 - 7.34681589800000 0.32454359514000 - 3.05965373300000 0.40921509681000 - 1.27368865730000 0.26775595752000 - 4 3 3 2 1 - 0.88197183184000 0.50698616691000 - 0.38129255347000 0.85365765095000 -# -Gd vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18 - 9 - 1 0 0 4 1 - 4.00001910430000 0.33348723416000 - 2.19573138950000 -1.48494202310000 - 0.96524115435000 0.24940190681000 - 0.16224818741000 0.18415002783000 - 1 0 0 2 1 - 1.09836770940000 0.33221994084000 - 0.43254827062000 0.52453041521000 - 1 0 0 2 1 - 0.06420940882600 0.60391215603000 - 0.03387062820500 0.92946853335000 - 2 1 1 4 1 - 2.42787311080000 0.19806767763000 - 2.31177982310000 -0.35798393193000 - 0.73970340991000 0.57800647237000 - 0.36672522184000 0.18977860839000 - 2 1 1 1 1 - 0.22782861457000 1.00000000000000 - 3 2 2 3 1 - 0.91766730388000 -0.01621999391900 - 0.52946179464000 0.68715206026000 - 0.22126640027000 0.19493359072000 - 3 2 2 2 1 - 0.15079118258000 0.31710911401000 - 0.05540693497500 0.21924464248000 - 4 3 3 5 1 - 52.70289185000000 0.03794409203600 - 18.96862935900000 0.17295048686000 - 7.48376163680000 0.33929663526000 - 3.12455114130000 0.40924409208000 - 1.29791725800000 0.26643251896000 - 4 3 3 2 1 - 0.88233678739000 0.51658546481000 - 0.38448457937000 0.87332889639000 -# -Tb vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB-q19 - 9 - 1 0 0 4 1 - 3.20138650520000 0.41189426737000 - 2.12678441570000 -1.50693595300000 - 0.99909749503000 0.25453505670000 - 0.15741744950000 0.11799077794000 - 1 0 0 2 1 - 1.02362705370000 0.34011076987000 - 0.43069780159000 0.45488890028000 - 1 0 0 2 1 - 0.06997489899000 0.69864329621000 - 0.03294099097500 0.74038600919000 - 2 1 1 4 1 - 2.07398957140000 -0.34359567373000 - 1.82847126860000 0.21536218534000 - 0.77572676902000 0.49067793548000 - 0.38409137145000 0.25608742635000 - 2 1 1 1 1 - 0.21791571092000 1.00000000000000 - 3 2 2 3 1 - 0.82517175820000 -0.01578227399900 - 0.60015408099000 0.51582418239000 - 0.23945754209000 0.21993027658000 - 3 2 2 2 1 - 0.17084029452000 0.33934451181000 - 0.06639329685300 0.17961758229000 - 4 3 3 5 1 - 56.58955896400000 0.03801438793500 - 20.15523019600000 0.17979384807000 - 7.82036055290000 0.36211159816000 - 3.17888288870000 0.43190963170000 - 1.28991831110000 0.25425567044000 - 4 3 3 2 1 - 0.94281835642000 0.52428332737000 - 0.37516816582000 0.77464190837000 -# -Dy vDZP-GTH-q20 vDZP-PTB-GTH-q20 vDZP-UZH-q20 vDZP-PTB-UZH-q20 vDZP-q20 vDZP-PTB-q20 - 9 - 1 0 0 4 1 - 3.07763897230000 0.47400905998000 - 2.14451690320000 -1.57154338370000 - 1.03252486060000 0.25187264116000 - 0.14988485550000 0.11599759842000 - 1 0 0 2 1 - 1.18791849250000 0.37184131404000 - 0.43996446544000 0.43980183214000 - 1 0 0 2 1 - 0.04912267658700 0.66288936087000 - 0.02092795635300 0.75873320773000 - 2 1 1 4 1 - 2.28204976350000 -0.33536496558000 - 2.14998679410000 0.21298737795000 - 0.77851373963000 0.46980875290000 - 0.37521934267000 0.25103279117000 - 2 1 1 1 1 - 0.19993955442000 1.00000000000000 - 3 2 2 3 1 - 0.83265033401000 -0.01667295438400 - 0.58650564812000 0.57258552581000 - 0.24967987537000 0.22009189433000 - 3 2 2 2 1 - 0.18010507726000 0.34458238353000 - 0.06582597009900 0.19150260462000 - 4 3 3 5 1 - 57.86134245300000 0.03897287510700 - 20.63539382500000 0.18104524639000 - 8.00453536560000 0.35942466479000 - 3.22644955610000 0.42336034677000 - 1.29417517130000 0.25632664459000 - 4 3 3 2 1 - 0.88116557002000 0.49689480385000 - 0.33975442159000 0.78637909844000 -# -Ho vDZP-GTH-q21 vDZP-PTB-GTH-q21 vDZP-UZH-q21 vDZP-PTB-UZH-q21 vDZP-q21 vDZP-PTB-q21 - 9 - 1 0 0 4 1 - 3.21585528760000 0.43591531252000 - 2.25463326400000 -1.40905791950000 - 0.92667846446000 0.23681295904000 - 0.19797869591000 0.11385953179000 - 1 0 0 2 1 - 1.07458468670000 0.34915970893000 - 0.43361307953000 0.29579910052000 - 1 0 0 2 1 - 0.05396634373200 0.57870669379000 - 0.02199163487100 0.80371336456000 - 2 1 1 4 1 - 2.27674054670000 -0.30991942462000 - 1.87568943410000 0.22243338525000 - 0.76935184508000 0.48361700903000 - 0.34246701503000 0.28262061093000 - 2 1 1 1 1 - 0.18955952108000 1.00000000000000 - 3 2 2 3 1 - 0.72308636599000 -0.01402293555900 - 0.63626720479000 0.51906061850000 - 0.23493178317000 0.24475528163000 - 3 2 2 2 1 - 0.17948595604000 0.33830353714000 - 0.07355782135100 0.17902178771000 - 4 3 3 5 1 - 60.83005375800000 0.03849057628900 - 21.58806593400000 0.18191061031000 - 8.25047941140000 0.36599238535000 - 3.27561948650000 0.41519599717000 - 1.28058176320000 0.22343297350000 - 4 3 3 2 1 - 1.06185877110000 0.56092980862000 - 0.37805336380000 0.86663447860000 -# -Er vDZP-GTH-q22 vDZP-PTB-GTH-q22 vDZP-UZH-q22 vDZP-PTB-UZH-q22 vDZP-q22 vDZP-PTB-q22 - 9 - 1 0 0 4 1 - 3.30000819430000 0.44991244311000 - 2.26145618480000 -1.61692987430000 - 0.90114200876000 0.24366030559000 - 0.18512901720000 0.11606060753000 - 1 0 0 2 1 - 1.23483122210000 0.31075956047000 - 0.43510111410000 0.23329509247000 - 1 0 0 2 1 - 0.03964875957400 0.78382314559000 - 0.03667095125800 0.63520038350000 - 2 1 1 4 1 - 2.32764366790000 -0.30138478098000 - 1.85349288350000 0.22804162477000 - 0.77433880133000 0.45930788677000 - 0.36133227744000 0.28550770707000 - 2 1 1 1 1 - 0.18644851729000 1.00000000000000 - 3 2 2 3 1 - 0.90025331301000 -0.01725508479900 - 0.64509890662000 0.51958813200000 - 0.17116558621000 0.25155677131000 - 3 2 2 2 1 - 0.17720273728000 0.37544355179000 - 0.06320471763100 0.19440429807000 - 4 3 3 5 1 - 66.65027600300000 0.03851501028900 - 23.86287353200000 0.18521559367000 - 9.41326986780000 0.37123792692000 - 3.90370345590000 0.44213974925000 - 1.62821880050000 0.29704122502000 - 4 3 3 2 1 - 0.96418158841000 0.51526017964000 - 0.41737404054000 0.67987974824000 -# -Tm vDZP-GTH-q23 vDZP-PTB-GTH-q23 vDZP-UZH-q23 vDZP-PTB-UZH-q23 vDZP-q23 vDZP-PTB-q23 - 9 - 1 0 0 4 1 - 3.52995196770000 0.44003000313000 - 2.37326475250000 -1.67614715060000 - 0.85973269378000 0.24401560537000 - 0.18899427271000 0.12618149018000 - 1 0 0 2 1 - 1.23771470000000 0.35352495220000 - 0.43788333056000 0.25713837625000 - 1 0 0 2 1 - 0.05660146773600 0.75159110295000 - 0.03445265843500 0.66543541299000 - 2 1 1 4 1 - 2.38941503860000 -0.29879897111000 - 1.85560005720000 0.23183918701000 - 0.80665788883000 0.46577279262000 - 0.36431735727000 0.30356272475000 - 2 1 1 1 1 - 0.18967969622000 1.00000000000000 - 3 2 2 3 1 - 0.84210408156000 -0.01682164143500 - 0.64269388942000 0.52527576112000 - 0.17420558842000 0.25494058909000 - 3 2 2 2 1 - 0.18537620534000 0.38613395267000 - 0.06699978746200 0.18596000119000 - 4 3 3 5 1 - 69.09863982000000 0.03978093060300 - 24.62239819100000 0.18915006104000 - 9.67058496410000 0.37748622137000 - 3.96767595840000 0.44713272983000 - 1.60269157390000 0.30538309036000 - 4 3 3 2 1 - 0.86298295525000 0.53920991053000 - 0.38713539910000 0.66033025316000 -# -Yb vDZP-GTH-q24 vDZP-PTB-GTH-q24 vDZP-UZH-q24 vDZP-PTB-UZH-q24 vDZP-q24 vDZP-PTB-q24 - 9 - 1 0 0 4 1 - 4.12976650920000 0.31414103734000 - 2.36749066970000 -1.89676606700000 - 0.80665022026000 0.22577143216000 - 0.20227385008000 0.10988539866000 - 1 0 0 2 1 - 1.43842818910000 0.33435468094000 - 0.45855181128000 0.22326091906000 - 1 0 0 2 1 - 0.06010543671200 0.71957909349000 - 0.03548263270200 0.64341395549000 - 2 1 1 4 1 - 2.47165931430000 -0.29512519332000 - 1.86099366860000 0.23739957024000 - 0.82348541164000 0.45729260059000 - 0.36751090136000 0.35124266533000 - 2 1 1 1 1 - 0.17137331504000 1.00000000000000 - 3 2 2 3 1 - 0.80514347151000 -0.01758069508700 - 0.49818496545000 0.50734627089000 - 0.18318772548000 0.27057439096000 - 3 2 2 2 1 - 0.04869280077700 0.23063487892000 - 0.00206531387040 0.29786485737000 - 4 3 3 5 1 - 69.91846859800000 0.04134251496100 - 24.94795008800000 0.19255135085000 - 9.76546316200000 0.37677438060000 - 4.01115168160000 0.42959973401000 - 1.63598229570000 0.29306679321000 - 4 3 3 2 1 - 0.88539119885000 0.54662620860000 - 0.42739330834000 0.73386406646000 -# -Lu vDZP-GTH-q25 vDZP-PTB-GTH-q25 vDZP-UZH-q25 vDZP-PTB-UZH-q25 vDZP-q25 vDZP-PTB-q25 - 9 - 1 0 0 4 1 - 3.99770291620000 0.45744168018000 - 2.70926198890000 -1.54013383560000 - 0.90262598006000 0.24551822923000 - 0.19709983436000 0.10348695822000 - 1 0 0 2 1 - 1.24981597600000 0.31254327822000 - 0.46548004801000 0.23449197377000 - 1 0 0 2 1 - 0.08096027441900 0.62470713752000 - 0.04748530233000 0.62452618808000 - 2 1 1 4 1 - 2.58146400980000 -0.29720840337000 - 1.97631190420000 0.25005587464000 - 0.83520709609000 0.45065984604000 - 0.35641388942000 0.30545914112000 - 2 1 1 1 1 - 0.15642176450000 1.00000000000000 - 3 2 2 3 1 - 0.91706262949000 -0.01733922838600 - 0.57277520315000 0.50361027373000 - 0.16819103334000 0.24844309076000 - 3 2 2 2 1 - 0.08683873722800 0.31149462760000 - 0.03890052941800 0.21744992663000 - 4 3 3 5 1 - 73.09546595200000 0.04216944412500 - 26.02371594600000 0.19591147940000 - 10.23061323700000 0.38032428371000 - 4.18225520020000 0.43722238823000 - 1.65637446950000 0.29799664853000 - 4 3 3 2 1 - 0.82684021373000 0.49303740626000 - 0.49764936538000 0.84288616292000 -# -Hf vDZP-GTH-q12 vDZP-PTB-GTH-q12 vDZP-UZH-q12 vDZP-PTB-UZH-q12 vDZP-q12 vDZP-PTB-q12 - 7 - 1 0 0 4 1 - 5.74526391326522 0.27639850538005 - 3.89414255373533 -0.83989848946307 - 3.12102733585103 0.47424043095379 - 0.63549670208553 0.15877791880939 - 1 0 0 2 1 - 0.76484435102028 1.70746897790986 - 0.29033968511546 0.51913760220746 - 1 0 0 2 1 - 0.08209132517741 1.95891057176464 - 0.02550548105694 0.40853814134585 - 2 1 1 4 1 - 8.04734975615172 0.13437472787821 - 5.35315490533019 -0.30461287777592 - 0.98973130277607 0.60786256669188 - 0.37308495561890 0.43393493543319 - 2 1 1 2 1 - 0.04293078068818 1.37130667717365 - 0.01820454481813 0.80956300766775 - 3 2 2 4 1 - 3.43068625591040 -0.06778954964773 - 1.28463875659619 0.28306449407539 - 0.43371851757243 0.61950802396927 - 0.15029585121833 0.39071059120066 - 3 2 2 2 1 - 0.07250379749097 0.79471926925543 - 0.02706182127800 0.34228568908248 -# -Ta vDZP-GTH-q13 vDZP-PTB-GTH-q13 vDZP-UZH-q13 vDZP-PTB-UZH-q13 vDZP-q13 vDZP-PTB-q13 - 7 - 1 0 0 4 1 - 5.96380370765734 0.27936407305803 - 3.96111667779907 -0.85026080920577 - 3.08576663261786 0.47956884029387 - 0.66580870139536 0.19339418736722 - 1 0 0 2 1 - 0.80597231984188 1.68824684835804 - 0.26893053203350 0.37913366047932 - 1 0 0 2 1 - 0.08655342974312 2.59526352921979 - 0.02779115733534 0.53338309943748 - 2 1 1 4 1 - 8.18290420839394 0.13662520686910 - 5.41901072772955 -0.31709105015021 - 1.08089730536229 0.58746321056745 - 0.42710185896918 0.43598898125470 - 2 1 1 2 1 - 0.12366516652199 1.34811785761304 - 0.07463139146557 0.77982928676571 - 3 2 2 4 1 - 3.93878085795117 -0.05790076852868 - 1.36749913821919 0.22589454581276 - 0.62993594540544 0.37921903076241 - 0.27309240785972 0.50838193898210 - 3 2 2 2 1 - 0.09992568304084 0.81291131218652 - 0.03794385263462 0.33239958028769 -# -W vDZP-GTH-q14 vDZP-PTB-GTH-q14 vDZP-UZH-q14 vDZP-PTB-UZH-q14 vDZP-q14 vDZP-PTB-q14 - 7 - 1 0 0 4 1 - 6.10612594709169 0.27702534081878 - 4.12770257021217 -0.84473032199855 - 3.27497081732984 0.48314224488284 - 0.73300447290106 0.15800659899698 - 1 0 0 2 1 - 0.84144406722837 1.64490988336330 - 0.27178021268392 0.40956882801719 - 1 0 0 2 1 - 0.10033181273647 1.86958981512116 - 0.02963273276056 0.52892993206215 - 2 1 1 4 1 - 8.28555352980038 0.15735421188907 - 5.61567818757921 -0.35285495260726 - 1.15857304681256 0.61242093488989 - 0.46761738031237 0.44672297843317 - 2 1 1 2 1 - 0.13727062765993 0.96487503988691 - 0.08229367870115 0.24658645590464 - 3 2 2 4 1 - 4.19212684700718 -0.05489921560109 - 1.44841356241523 0.21699789223141 - 0.62662782511441 0.43298241441083 - 0.24912467022499 0.42312382590235 - 3 2 2 2 1 - 0.09742139034328 1.09026629068790 - 0.03644705481378 0.47878905828081 -# -Re vDZP-GTH-q15 vDZP-PTB-GTH-q15 vDZP-UZH-q15 vDZP-PTB-UZH-q15 vDZP-q15 vDZP-PTB-q15 - 7 - 1 0 0 4 1 - 6.48878200339561 0.25773621544478 - 4.21756845963194 -0.82287562007046 - 3.26287942822036 0.47906703283332 - 0.75478422283108 0.20314724089359 - 1 0 0 2 1 - 0.94108173461851 1.88176410312861 - 0.27271235573945 0.42934114177026 - 1 0 0 2 1 - 0.11112686014086 2.25532222640026 - 0.04000935513662 1.25953176837750 - 2 1 1 4 1 - 7.52049768168477 0.49692735984427 - 6.49825850618508 -0.67680919532838 - 1.21642739418647 0.57236468992675 - 0.49515843828891 0.39634049887198 - 2 1 1 2 1 - 0.13618644146995 4.16534154565347 - 0.08244135768759 0.90863927154306 - 3 2 2 4 1 - 4.42427609062115 -0.07541696461219 - 1.53752864387202 0.28974069276775 - 0.72085071043293 0.51167449948587 - 0.31237770341310 0.54302674680657 - 3 2 2 2 1 - 0.12272309571917 0.41913023472879 - 0.05034464546079 0.12483135709429 -# -Os vDZP-GTH-q16 vDZP-PTB-GTH-q16 vDZP-UZH-q16 vDZP-PTB-UZH-q16 vDZP-q16 vDZP-PTB-q16 - 7 - 1 0 0 4 1 - 6.58930152103062 0.26232401489473 - 4.48341082640627 -0.82415154275868 - 3.59878474760008 0.48823688333840 - 0.83048287389238 0.14895928985014 - 1 0 0 2 1 - 0.97440198590051 1.70427640413529 - 0.33709988020752 0.41993936580751 - 1 0 0 2 1 - 0.11937147790104 1.19041617071212 - 0.04033465277357 0.41509840789099 - 2 1 1 4 1 - 8.01886850809541 0.36699198068376 - 6.51633308821277 -0.57251245998586 - 1.29866160499165 0.63439974450045 - 0.53704700806014 0.43729612370305 - 2 1 1 2 1 - 0.16342559532932 2.84686353070877 - 0.04675245701936 0.34946420702262 - 3 2 2 4 1 - 4.56202288689347 -0.07584539909918 - 1.70049817042018 0.26201241827437 - 0.78396350548096 0.48925305100869 - 0.33303441933857 0.48060705100261 - 3 2 2 2 1 - 0.12832031142062 1.94652775177620 - 0.05149469001027 0.29134173289003 -# -Ir vDZP-GTH-q17 vDZP-PTB-GTH-q17 vDZP-UZH-q17 vDZP-PTB-UZH-q17 vDZP-q17 vDZP-PTB-q17 - 7 - 1 0 0 4 1 - 6.99069648086938 0.23856594129448 - 4.65762882662065 -0.82442574189955 - 3.82213324032349 0.50761335692682 - 0.88882562234527 0.11915738769546 - 1 0 0 2 1 - 1.02379377016244 1.45742728612680 - 0.30919931563528 0.28154351288553 - 1 0 0 2 1 - 0.12796747942605 1.17139136246654 - 0.04008856093303 0.52190156638556 - 2 1 1 4 1 - 8.68908818508205 0.24311932284141 - 6.57736655856483 -0.44454436060722 - 1.35641335436438 0.64565524859470 - 0.54492809362419 0.40270463043161 - 2 1 1 2 1 - 0.14079438174118 0.98320226978938 - 0.04885162691587 0.53570840216031 - 3 2 2 4 1 - 4.66517866468553 -0.08106028515923 - 1.80605042412078 0.27453180598858 - 0.78739462525121 0.50931296201054 - 0.32137398755428 0.42190734016249 - 3 2 2 2 1 - 0.12162529920021 1.54203214594935 - 0.04910569895729 0.21535595227882 -# -Pt vDZP-GTH-q18 vDZP-PTB-GTH-q18 vDZP-UZH-q18 vDZP-PTB-UZH-q18 vDZP-q18 vDZP-PTB-q18 - 7 - 1 0 0 4 1 - 7.67941261588119 0.23087790869182 - 4.70908775958692 -0.86165478281420 - 3.64531351768757 0.54190455735273 - 0.95342095084098 0.47255312527695 - 1 0 0 2 1 - 1.02776977051872 1.54381633319250 - 0.89582716951995 0.27617532056831 - 1 0 0 2 1 - 0.13955529740954 1.21193397106255 - 0.04934052287004 0.54797173804473 - 2 1 1 4 1 - 8.28914453880136 0.71284803960709 - 7.31631114027094 -0.94041436767058 - 1.44910998034942 0.71030977667333 - 0.60924338805223 0.45691997994283 - 2 1 1 2 1 - 0.19368311974132 2.29250014433594 - 0.04416614440857 0.22421008938267 - 3 2 2 4 1 - 4.91033294987176 -0.07962514942177 - 1.93869142650574 0.26781313639441 - 0.86474756155712 0.49253575700623 - 0.35733228362954 0.41503650157015 - 3 2 2 2 1 - 0.13794633664354 2.00606003846707 - 0.05024282969501 0.26207560830127 -# -Au vDZP-GTH-q19 vDZP-PTB-GTH-q19 vDZP-UZH-q19 vDZP-PTB-UZH-q19 vDZP-q19 vDZP-PTB-q19 - 7 - 1 0 0 4 1 - 8.48224732975403 0.22903700716588 - 5.00888737139091 -0.90740520908186 - 3.95346308043245 0.53272946304136 - 1.01667428075330 0.28871941214168 - 1 0 0 2 1 - 1.24453231770661 1.10276928438823 - 0.30988582532909 0.34391202206325 - 1 0 0 2 1 - 0.14759639748741 1.09936715340156 - 0.04771964678134 0.52267491917184 - 2 1 1 4 1 - 8.83155469051288 0.50947513802170 - 7.56628279434469 -0.72107477636037 - 1.50670040983191 0.69838806741241 - 0.61282269306964 0.40907409760568 - 2 1 1 2 1 - 0.17622196508193 2.73027327247244 - 0.06199401216936 1.12289511856164 - 3 2 2 4 1 - 5.14988837397943 -0.07694068436151 - 2.03828781775849 0.26614848883956 - 0.89801720686022 0.47991252119059 - 0.36263585849246 0.37747136846857 - 3 2 2 2 1 - 0.13845874056238 2.46211118097863 - 0.04671559126566 0.25073824897358 -# -Hg vDZP-GTH-q20 vDZP-PTB-GTH-q20 vDZP-UZH-q20 vDZP-PTB-UZH-q20 vDZP-q20 vDZP-PTB-q20 - 7 - 1 0 0 4 1 - 9.56230022936654 0.18125077112859 - 5.07939553202002 -0.86935044398099 - 3.98285047147501 0.48637618126686 - 0.96112740089326 0.25898330515331 - 1 0 0 2 1 - 1.37780305999034 1.72210639436028 - 0.38144067117235 0.25045572670250 - 1 0 0 2 1 - 0.17235143439937 1.10033494167289 - 0.06394384069286 0.67782398034667 - 2 1 1 4 1 - 9.89310193249503 0.21806732095901 - 7.42381243966155 -0.42028076309939 - 1.60073860598398 0.66930565839640 - 0.65267709618342 0.38678192550182 - 2 1 1 2 1 - 0.18349808706594 2.46643366390129 - 0.06459285863785 1.56175963052175 - 3 2 2 4 1 - 5.31569244290237 -0.07857415290986 - 2.24555459847449 0.24355994518747 - 1.00194726639410 0.45115180048466 - 0.41390288647948 0.34592382741051 - 3 2 2 2 1 - 0.16721364256363 2.30077941280629 - 0.06709816168639 0.21068586376532 -# -Tl vDZP-GTH-q3 vDZP-PTB-GTH-q3 vDZP-UZH-q3 vDZP-PTB-UZH-q3 vDZP-q3 vDZP-PTB-q3 - 5 - 1 0 0 4 1 - 1.50531304942800 0.31366263499522 - 0.92640663890584 -0.72274614509868 - 0.19547244187732 0.63424926512863 - 0.07919757153951 0.61644733853180 - 1 0 0 2 1 - 0.17942336704157 0.14478186822135 - 0.07206184621555 0.89005933768692 - 2 1 1 4 1 - 1.34044539089508 0.09097839530089 - 0.86660478509295 -0.25954380688750 - 0.21712344096658 0.36215955627690 - 0.09140867279870 0.36531570940830 - 2 1 1 2 1 - 0.59181727468396 0.01884804979372 - 0.04368249642536 1.41610394451844 - 3 2 2 2 1 - 0.11731483704821 0.60417824568872 - 0.05445903625004 0.88601382583276 -# -Pb vDZP-GTH-q4 vDZP-PTB-GTH-q4 vDZP-UZH-q4 vDZP-PTB-UZH-q4 vDZP-q4 vDZP-PTB-q4 - 5 - 1 0 0 4 1 - 1.34175300424060 0.77557861089797 - 1.10549768954605 -1.20276530893468 - 0.21169900150679 0.72370567062165 - 0.12954785569091 0.25676126806581 - 1 0 0 2 1 - 0.54970603400906 0.13188638706674 - 0.06328484951761 1.51048598761501 - 2 1 1 4 1 - 1.41480398918653 0.15275010408036 - 1.02406921514473 -0.28887712543931 - 0.18602900578223 0.43721997283876 - 0.08279630098808 0.11852227375266 - 2 1 1 2 1 - 0.33108826957954 0.20176823986290 - 0.04648291616914 3.75048882022991 - 3 2 2 2 1 - 0.20049367199591 0.83502337229076 - 0.08826212303161 1.09540560499395 -# -Bi vDZP-GTH-q5 vDZP-PTB-GTH-q5 vDZP-UZH-q5 vDZP-PTB-UZH-q5 vDZP-q5 vDZP-PTB-q5 - 5 - 1 0 0 4 1 - 1.59845235496009 0.09050538313500 - 1.02403193420120 -0.50555606492699 - 0.21169436187413 0.73371685659288 - 0.18831532522349 0.11202608194721 - 1 0 0 2 1 - 0.30242575223288 0.20951057355885 - 0.08499405206959 0.59724858940490 - 2 1 1 4 1 - 1.49470834605789 0.39595381064317 - 1.25436740987897 -0.56593184838731 - 0.20717531603253 0.63855902244031 - 0.07503952998793 0.14179787360372 - 2 1 1 2 1 - 0.19998513118126 0.11680662458728 - 0.06237321551959 3.08600711795465 - 3 2 2 2 1 - 0.12564296739384 1.00943899937621 - 0.09280945334908 0.73993427110054 -# -Po vDZP-GTH-q6 vDZP-PTB-GTH-q6 vDZP-UZH-q6 vDZP-PTB-UZH-q6 vDZP-q6 vDZP-PTB-q6 - 5 - 1 0 0 4 1 - 1.89931541220888 0.39880209925750 - 1.33020568430947 -0.81981043896110 - 0.29544902990459 0.53026667062275 - 0.19945192242151 0.18343296426936 - 1 0 0 2 1 - 0.31502529952287 0.22451641180361 - 0.10498841122615 0.81876495880888 - 2 1 1 4 1 - 1.61190963878185 0.15549939589914 - 1.09986776311420 -0.39912221148899 - 0.20661789993471 0.54778301985863 - 0.12099013258280 0.20718032606165 - 2 1 1 2 1 - 0.47119770417431 0.77885406070291 - 0.06260353229710 1.06639792322562 - 3 2 2 2 1 - 0.16543394192754 0.96030026173057 - 0.06267404911583 0.78631822941379 -# -At vDZP-GTH-q7 vDZP-PTB-GTH-q7 vDZP-UZH-q7 vDZP-PTB-UZH-q7 vDZP-q7 vDZP-PTB-q7 - 5 - 1 0 0 4 1 - 1.92414858074914 0.52585666115586 - 1.34668870512057 -1.06772062113143 - 0.35943911322600 0.63872377476208 - 0.18878211668035 0.50295381784023 - 1 0 0 2 1 - 0.43673304614334 0.08692638955382 - 0.08666020265079 0.94350326257150 - 2 1 1 4 1 - 2.08254435370062 0.06257467662430 - 1.16029571262260 -0.25845527622364 - 0.35056346351829 0.45825780930301 - 0.16022069511223 0.51568327294871 - 2 1 1 2 1 - 0.19131469438111 0.10470403733554 - 0.06924093485824 0.92928411824138 - 3 2 2 2 1 - 0.28619549090604 0.17410979376391 - 0.16875802583314 1.04897836888767 -# -Rn vDZP-GTH-q8 vDZP-PTB-GTH-q8 vDZP-UZH-q8 vDZP-PTB-UZH-q8 vDZP-q8 vDZP-PTB-q8 - 5 - 1 0 0 4 1 - 1.97401978255487 0.65875850313258 - 1.47835650062080 -1.20401293638925 - 0.33829271959307 0.97677234338510 - 0.13805066199862 0.21524723337105 - 1 0 0 2 1 - 0.23923852240862 0.07855697441265 - 0.11515673444024 1.15223879817998 - 2 1 1 4 1 - 1.86604611265494 0.25537876765073 - 1.57233484081815 -0.37768125006842 - 0.31771624709567 0.53147580674879 - 0.14123987398526 0.28507231855736 - 2 1 1 2 1 - 0.20035395127604 0.10179947033569 - 0.07719005793582 0.88190720855429 - 3 2 2 2 1 - 0.33306555801957 0.24571888790948 - 0.21410862647938 1.21989720124417 -# - -# ---- PTB vDZP auxiliary basis for UZH GTH potentials ---- -H vDZP-AUX-GTH-q1 vDZP-AUX-PTB-GTH-q1 vDZP-AUX-UZH-q1 vDZP-AUX-PTB-UZH-q1 vDZP-AUX-q1 vDZP-AUX-PTB-q1 - 5 - 1 0 0 1 1 - 2.58763215999781 1.00000000000000 - 1 0 0 1 1 - 0.44418517897138 1.00000000000000 - 1 0 0 1 1 - 0.22145460210475 1.00000000000000 - 2 1 1 1 1 - 1.32370925037081 1.00000000000000 - 2 1 1 1 1 - 0.64094080508177 1.00000000000000 -# -He vDZP-AUX-GTH-q2 vDZP-AUX-PTB-GTH-q2 vDZP-AUX-UZH-q2 vDZP-AUX-PTB-UZH-q2 vDZP-AUX-q2 vDZP-AUX-PTB-q2 - 5 - 1 0 0 1 1 - 12.20842481193870 0.12046090000000 - 1 0 0 1 1 - 2.40459290896864 0.05924850000000 - 1 0 0 1 1 - 0.70825072472972 0.00512720000000 - 2 1 1 1 1 - 2.36042449288467 1.00000000000000 - 2 1 1 1 1 - 0.61112870168021 1.00000000000000 -# -Li vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3 - 10 - 1 0 0 1 1 - 46.97759060251800 1.00000000000000 - 1 0 0 1 1 - 9.55222114861910 1.00000000000000 - 1 0 0 1 1 - 2.75936225353081 1.00000000000000 - 1 0 0 1 1 - 0.11002379266295 1.00000000000000 - 1 0 0 1 1 - 0.04617080293662 1.00000000000000 - 2 1 1 1 1 - 2.04564231937789 1.00000000000000 - 2 1 1 1 1 - 0.43760045207133 1.00000000000000 - 2 1 1 1 1 - 0.14780763982791 1.00000000000000 - 3 2 2 1 1 - 0.21023075065127 1.00000000000000 - 4 3 3 1 1 - 0.24726883559043 1.00000000000000 -# -Be vDZP-AUX-GTH-q4 vDZP-AUX-PTB-GTH-q4 vDZP-AUX-UZH-q4 vDZP-AUX-PTB-UZH-q4 vDZP-AUX-q4 vDZP-AUX-PTB-q4 - 10 - 1 0 0 1 1 - 97.97800850951749 1.25469412000000 - 1 0 0 1 1 - 20.06618132031040 1.12042389000000 - 1 0 0 1 1 - 5.92008480152038 0.21171185100000 - 1 0 0 1 1 - 0.26793924148258 -0.08387090120000 - 1 0 0 1 1 - 0.09055085033374 0.10149228500000 - 2 1 1 1 1 - 3.31680139086155 -0.03355593070000 - 2 1 1 1 1 - 0.37129636876516 -0.03355593070000 - 2 1 1 1 1 - 0.11010179550441 0.01077840090000 - 3 2 2 1 1 - 0.50298752987506 -0.00415890587000 - 4 3 3 1 1 - 0.57823016296138 -0.00415890587000 -# -B vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3 - 9 - 1 0 0 1 1 - 2.19669537344424 1.00000000000000 - 1 0 0 1 1 - 0.53679801580325 1.00000000000000 - 1 0 0 1 1 - 0.24715831540034 1.00000000000000 - 1 0 0 1 1 - 0.10090144084123 1.00000000000000 - 2 1 1 1 1 - 2.23026298140494 1.00000000000000 - 2 1 1 1 1 - 0.48224593078408 1.00000000000000 - 3 2 2 1 1 - 0.95705677525159 1.00000000000000 - 3 2 2 1 1 - 0.22880855905497 1.00000000000000 - 4 3 3 1 1 - 0.86915620190657 1.00000000000000 -# -C vDZP-AUX-GTH-q4 vDZP-AUX-PTB-GTH-q4 vDZP-AUX-UZH-q4 vDZP-AUX-PTB-UZH-q4 vDZP-AUX-q4 vDZP-AUX-PTB-q4 - 9 - 1 0 0 1 1 - 4.75561826396034 1.00000000000000 - 1 0 0 1 1 - 0.96562358502346 1.00000000000000 - 1 0 0 1 1 - 0.72346830635105 1.00000000000000 - 1 0 0 1 1 - 0.20760384303122 1.00000000000000 - 2 1 1 1 1 - 2.26675017463475 1.00000000000000 - 2 1 1 1 1 - 0.32230602079011 1.00000000000000 - 3 2 2 1 1 - 1.42539650714096 1.00000000000000 - 3 2 2 1 1 - 0.31021933934848 1.00000000000000 - 4 3 3 1 1 - 1.33091981995003 1.00000000000000 -# -N vDZP-AUX-GTH-q5 vDZP-AUX-PTB-GTH-q5 vDZP-AUX-UZH-q5 vDZP-AUX-PTB-UZH-q5 vDZP-AUX-q5 vDZP-AUX-PTB-q5 - 9 - 1 0 0 1 1 - 8.70243077204809 1.00000000000000 - 1 0 0 1 1 - 1.18580018243494 1.00000000000000 - 1 0 0 1 1 - 0.67636221508017 1.00000000000000 - 1 0 0 1 1 - 0.25940069299221 1.00000000000000 - 2 1 1 1 1 - 3.66533362569003 1.00000000000000 - 2 1 1 1 1 - 0.38701862828745 1.00000000000000 - 3 2 2 1 1 - 2.31446779907765 1.00000000000000 - 3 2 2 1 1 - 0.45507934618620 1.00000000000000 - 4 3 3 1 1 - 1.44873552130314 1.00000000000000 -# -O vDZP-AUX-GTH-q6 vDZP-AUX-PTB-GTH-q6 vDZP-AUX-UZH-q6 vDZP-AUX-PTB-UZH-q6 vDZP-AUX-q6 vDZP-AUX-PTB-q6 - 9 - 1 0 0 1 1 - 13.09188066203340 1.00000000000000 - 1 0 0 1 1 - 1.75395024103174 1.00000000000000 - 1 0 0 1 1 - 0.78722620718637 1.00000000000000 - 1 0 0 1 1 - 0.28771198774158 1.00000000000000 - 2 1 1 1 1 - 3.65063284061174 1.00000000000000 - 2 1 1 1 1 - 0.37332273244055 1.00000000000000 - 3 2 2 1 1 - 4.33743611773724 1.00000000000000 - 3 2 2 1 1 - 0.78376832774796 1.00000000000000 - 4 3 3 1 1 - 1.33221163708785 1.00000000000000 -# -F vDZP-AUX-GTH-q7 vDZP-AUX-PTB-GTH-q7 vDZP-AUX-UZH-q7 vDZP-AUX-PTB-UZH-q7 vDZP-AUX-q7 vDZP-AUX-PTB-q7 - 9 - 1 0 0 1 1 - 18.47345996567590 1.00000000000000 - 1 0 0 1 1 - 2.34841746381784 1.00000000000000 - 1 0 0 1 1 - 0.94700151510375 1.00000000000000 - 1 0 0 1 1 - 0.35194674403239 1.00000000000000 - 2 1 1 1 1 - 4.11802460577144 1.00000000000000 - 2 1 1 1 1 - 0.68214809042388 1.00000000000000 - 3 2 2 1 1 - 6.50969858105996 1.00000000000000 - 3 2 2 1 1 - 1.51233139001892 1.00000000000000 - 4 3 3 1 1 - 1.22941383732902 1.00000000000000 -# -Ne vDZP-AUX-GTH-q8 vDZP-AUX-PTB-GTH-q8 vDZP-AUX-UZH-q8 vDZP-AUX-PTB-UZH-q8 vDZP-AUX-q8 vDZP-AUX-PTB-q8 - 9 - 1 0 0 1 1 - 28.57401769431160 1.00000000000000 - 1 0 0 1 1 - 3.02672333280987 1.00000000000000 - 1 0 0 1 1 - 1.16630716570044 1.00000000000000 - 1 0 0 1 1 - 0.44561910268534 1.00000000000000 - 2 1 1 1 1 - 4.67565479804022 1.00000000000000 - 2 1 1 1 1 - 0.52198516978152 1.00000000000000 - 3 2 2 1 1 - 6.22543297413166 1.00000000000000 - 3 2 2 1 1 - 1.31652995233477 1.00000000000000 - 4 3 3 1 1 - 1.85157979874978 1.00000000000000 -# -Na vDZP-AUX-GTH-q9 vDZP-AUX-PTB-GTH-q9 vDZP-AUX-UZH-q9 vDZP-AUX-PTB-UZH-q9 vDZP-AUX-q9 vDZP-AUX-PTB-q9 - 11 - 1 0 0 1 1 - 32.13976124484110 1.00000000000000 - 1 0 0 1 1 - 4.62472071692686 1.00000000000000 - 1 0 0 1 1 - 2.41126360292320 1.00000000000000 - 1 0 0 1 1 - 1.11730681358157 1.00000000000000 - 1 0 0 1 1 - 0.17562546029207 1.00000000000000 - 1 0 0 1 1 - 0.06688457861071 1.00000000000000 - 2 1 1 1 1 - 3.92876579324768 1.00000000000000 - 2 1 1 1 1 - 0.71911133277535 1.00000000000000 - 2 1 1 1 1 - 0.08888739350112 1.00000000000000 - 3 2 2 1 1 - 0.09890795805935 1.00000000000000 - 4 3 3 1 1 - 0.50300165468959 1.00000000000000 -# -Mg vDZP-AUX-GTH-q10 vDZP-AUX-PTB-GTH-q10 vDZP-AUX-UZH-q10 vDZP-AUX-PTB-UZH-q10 vDZP-AUX-q10 vDZP-AUX-PTB-q10 - 12 - 1 0 0 1 1 - 40.44201548257920 1.00000000000000 - 1 0 0 1 1 - 7.64559489965376 1.00000000000000 - 1 0 0 1 1 - 4.57639629587145 1.00000000000000 - 1 0 0 1 1 - 1.98162869326216 1.00000000000000 - 1 0 0 1 1 - 0.17052989712062 1.00000000000000 - 1 0 0 1 1 - 0.07093675763650 1.00000000000000 - 2 1 1 1 1 - 2.42520282834780 1.00000000000000 - 2 1 1 1 1 - 0.77802813701430 1.00000000000000 - 2 1 1 1 1 - 0.21265950892324 1.00000000000000 - 3 2 2 1 1 - 0.57296571534278 1.00000000000000 - 3 2 2 1 1 - 0.26183827474429 1.00000000000000 - 4 3 3 1 1 - 0.28714940531237 1.00000000000000 -# -Al vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3 - 9 - 1 0 0 1 1 - 1.44168018975524 -0.17087020000000 - 1 0 0 1 1 - 1.21032094995458 0.16415530000000 - 1 0 0 1 1 - 0.25912916876090 0.41499410000000 - 1 0 0 1 1 - 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14 - 1 0 0 1 1 - 12.90738846269550 1.00000000000000 - 1 0 0 1 1 - 6.38029106496100 1.00000000000000 - 1 0 0 1 1 - 5.51585928161718 1.00000000000000 - 1 0 0 1 1 - 1.58284438724246 1.00000000000000 - 1 0 0 1 1 - 0.57697721166726 1.00000000000000 - 1 0 0 1 1 - 0.17808146337905 1.00000000000000 - 2 1 1 1 1 - 0.64394179032675 1.00000000000000 - 2 1 1 1 1 - 0.32753258915196 1.00000000000000 - 2 1 1 1 1 - 0.10761396499381 1.00000000000000 - 3 2 2 1 1 - 1.10933521342814 1.00000000000000 - 3 2 2 1 1 - 0.41146145761438 1.00000000000000 - 4 3 3 1 1 - 2.02506555567918 1.00000000000000 - 4 3 3 1 1 - 0.40628003218222 1.00000000000000 - 5 4 4 1 1 - 1.31048188691313 1.00000000000000 -# -Ir vDZP-AUX-GTH-q17 vDZP-AUX-PTB-GTH-q17 vDZP-AUX-UZH-q17 vDZP-AUX-PTB-UZH-q17 vDZP-AUX-q17 vDZP-AUX-PTB-q17 - 14 - 1 0 0 1 1 - 16.95730086162820 1.00000000000000 - 1 0 0 1 1 - 6.52822358338804 1.00000000000000 - 1 0 0 1 1 - 5.37774397019209 1.00000000000000 - 1 0 0 1 1 - 1.72401460867042 1.00000000000000 - 1 0 0 1 1 - 0.62926281259261 1.00000000000000 - 1 0 0 1 1 - 0.18896305749986 1.00000000000000 - 2 1 1 1 1 - 0.79442490563489 1.00000000000000 - 2 1 1 1 1 - 0.33935374722701 1.00000000000000 - 2 1 1 1 1 - 0.13916637508288 1.00000000000000 - 3 2 2 1 1 - 1.01532142657453 1.00000000000000 - 3 2 2 1 1 - 0.32521227925489 1.00000000000000 - 4 3 3 1 1 - 2.03133932859310 1.00000000000000 - 4 3 3 1 1 - 0.46831843728118 1.00000000000000 - 5 4 4 1 1 - 1.55467429237108 1.00000000000000 -# -Pt vDZP-AUX-GTH-q18 vDZP-AUX-PTB-GTH-q18 vDZP-AUX-UZH-q18 vDZP-AUX-PTB-UZH-q18 vDZP-AUX-q18 vDZP-AUX-PTB-q18 - 14 - 1 0 0 1 1 - 9.04695913927079 1.00000000000000 - 1 0 0 1 1 - 8.43476549602513 1.00000000000000 - 1 0 0 1 1 - 6.44294261592417 1.00000000000000 - 1 0 0 1 1 - 1.62766411798316 1.00000000000000 - 1 0 0 1 1 - 0.60351263324519 1.00000000000000 - 1 0 0 1 1 - 0.19727624158876 1.00000000000000 - 2 1 1 1 1 - 0.86151585852687 1.00000000000000 - 2 1 1 1 1 - 0.31133316752181 1.00000000000000 - 2 1 1 1 1 - 0.22685516047611 1.00000000000000 - 3 2 2 1 1 - 1.32813803376044 1.00000000000000 - 3 2 2 1 1 - 0.75496967165678 1.00000000000000 - 4 3 3 1 1 - 2.28219425257945 1.00000000000000 - 4 3 3 1 1 - 0.46864857042598 1.00000000000000 - 5 4 4 1 1 - 1.77057347889812 1.00000000000000 -# -Au vDZP-AUX-GTH-q19 vDZP-AUX-PTB-GTH-q19 vDZP-AUX-UZH-q19 vDZP-AUX-PTB-UZH-q19 vDZP-AUX-q19 vDZP-AUX-PTB-q19 - 14 - 1 0 0 1 1 - 10.43546890702370 1.00000000000000 - 1 0 0 1 1 - 7.69957529510550 1.00000000000000 - 1 0 0 1 1 - 6.71936045971829 1.00000000000000 - 1 0 0 1 1 - 1.72225820378901 1.00000000000000 - 1 0 0 1 1 - 0.65281431031226 1.00000000000000 - 1 0 0 1 1 - 0.22072370928710 1.00000000000000 - 2 1 1 1 1 - 1.25967732734506 1.00000000000000 - 2 1 1 1 1 - 0.76036513485283 1.00000000000000 - 2 1 1 1 1 - 0.19937799398440 1.00000000000000 - 3 2 2 1 1 - 1.06015359979493 1.00000000000000 - 3 2 2 1 1 - 0.45133429473254 1.00000000000000 - 4 3 3 1 1 - 2.50380642975913 1.00000000000000 - 4 3 3 1 1 - 0.60497449822285 1.00000000000000 - 5 4 4 1 1 - 1.98749251643654 1.00000000000000 -# -Hg vDZP-AUX-GTH-q20 vDZP-AUX-PTB-GTH-q20 vDZP-AUX-UZH-q20 vDZP-AUX-PTB-UZH-q20 vDZP-AUX-q20 vDZP-AUX-PTB-q20 - 14 - 1 0 0 1 1 - 18.95326993342270 1.00000000000000 - 1 0 0 1 1 - 8.06177715265735 1.00000000000000 - 1 0 0 1 1 - 5.42251730065557 1.00000000000000 - 1 0 0 1 1 - 2.03223167570410 1.00000000000000 - 1 0 0 1 1 - 0.80638901429067 1.00000000000000 - 1 0 0 1 1 - 0.25195044211283 1.00000000000000 - 2 1 1 1 1 - 0.78622491632575 1.00000000000000 - 2 1 1 1 1 - 0.34709466092201 1.00000000000000 - 2 1 1 1 1 - 0.13996665328843 1.00000000000000 - 3 2 2 1 1 - 2.01370343731525 1.00000000000000 - 3 2 2 1 1 - 1.15561050318468 1.00000000000000 - 4 3 3 1 1 - 1.71763765048082 1.00000000000000 - 4 3 3 1 1 - 0.59299954932674 1.00000000000000 - 5 4 4 1 1 - 2.34607222691474 1.00000000000000 -# -Tl vDZP-AUX-GTH-q3 vDZP-AUX-PTB-GTH-q3 vDZP-AUX-UZH-q3 vDZP-AUX-PTB-UZH-q3 vDZP-AUX-q3 vDZP-AUX-PTB-q3 - 9 - 1 0 0 1 1 - 1.05281910448608 -0.17087020000000 - 1 0 0 1 1 - 0.94576252727040 0.16415530000000 - 1 0 0 1 1 - 0.25930382384637 0.41499410000000 - 1 0 0 1 1 - 0.07572038507816 0.02076750000000 - 2 1 1 1 1 - 0.18585307692110 0.00283600000000 - 2 1 1 1 1 - 0.08408676174733 0.01818750000000 - 3 2 2 1 1 - 0.23213522366469 -0.03653720000000 - 3 2 2 1 1 - 0.09997377990194 -0.03653720000000 - 4 3 3 1 1 - 0.27584796296115 1.00000000000000 -# -Pb vDZP-AUX-GTH-q4 vDZP-AUX-PTB-GTH-q4 vDZP-AUX-UZH-q4 vDZP-AUX-PTB-UZH-q4 vDZP-AUX-q4 vDZP-AUX-PTB-q4 - 9 - 1 0 0 1 1 - 1.02449744006091 -0.17087020000000 - 1 0 0 1 1 - 0.94537978941467 0.16415530000000 - 1 0 0 1 1 - 0.26018376323276 0.41499410000000 - 1 0 0 1 1 - 0.08347530885394 0.02076750000000 - 2 1 1 1 1 - 0.21418120408033 0.00283600000000 - 2 1 1 1 1 - 0.16047837398636 0.01818750000000 - 3 2 2 1 1 - 0.23546356911571 -0.03653720000000 - 3 2 2 1 1 - 0.14512093510100 -0.03653720000000 - 4 3 3 1 1 - 0.27997845619099 1.00000000000000 -# -Bi vDZP-AUX-GTH-q5 vDZP-AUX-PTB-GTH-q5 vDZP-AUX-UZH-q5 vDZP-AUX-PTB-UZH-q5 vDZP-AUX-q5 vDZP-AUX-PTB-q5 - 8 - 1 0 0 1 1 - 0.47665812802135 0.16415530000000 - 1 0 0 1 1 - 0.35127829568718 0.41499410000000 - 1 0 0 1 1 - 0.11219832695911 0.02076750000000 - 2 1 1 1 1 - 0.27020568059446 0.00283600000000 - 2 1 1 1 1 - 0.24249469096786 0.01818750000000 - 3 2 2 1 1 - 0.30125881016359 -0.03653720000000 - 3 2 2 1 1 - 0.17552577717366 -0.03653720000000 - 4 3 3 1 1 - 0.30292932429161 1.00000000000000 -# -Po vDZP-AUX-GTH-q6 vDZP-AUX-PTB-GTH-q6 vDZP-AUX-UZH-q6 vDZP-AUX-PTB-UZH-q6 vDZP-AUX-q6 vDZP-AUX-PTB-q6 - 8 - 1 0 0 1 1 - 1.56921206258724 -0.17087020000000 - 1 0 0 1 1 - 1.01789137254199 0.16415530000000 - 1 0 0 1 1 - 0.35061293025441 0.41499410000000 - 1 0 0 1 1 - 0.14902948461886 0.02076750000000 - 2 1 1 1 1 - 0.39053122972702 0.00283600000000 - 2 1 1 1 1 - 0.18598714954553 0.01818750000000 - 3 2 2 1 1 - 0.31796213563658 -0.03653720000000 - 4 3 3 1 1 - 0.31694008614165 1.00000000000000 -# -At vDZP-AUX-GTH-q7 vDZP-AUX-PTB-GTH-q7 vDZP-AUX-UZH-q7 vDZP-AUX-PTB-UZH-q7 vDZP-AUX-q7 vDZP-AUX-PTB-q7 - 9 - 1 0 0 1 1 - 1.58347870443569 1.00000000000000 - 1 0 0 1 1 - 1.19971047699315 0.16415530000000 - 1 0 0 1 1 - 0.36935439272083 0.41499410000000 - 1 0 0 1 1 - 0.15090492917883 0.02076750000000 - 2 1 1 1 1 - 0.26681239792955 0.00283600000000 - 2 1 1 1 1 - 0.45906292296897 0.01818750000000 - 3 2 2 1 1 - 0.38419242326123 -0.03653720000000 - 3 2 2 1 1 - 0.17760092545749 -0.03653720000000 - 4 3 3 1 1 - 0.39231032990171 1.00000000000000 -# -Rn vDZP-AUX-GTH-q8 vDZP-AUX-PTB-GTH-q8 vDZP-AUX-UZH-q8 vDZP-AUX-PTB-UZH-q8 vDZP-AUX-q8 vDZP-AUX-PTB-q8 - 9 - 1 0 0 1 1 - 1.58034835466668 1.00000000000000 - 1 0 0 1 1 - 1.20149521855603 0.16415530000000 - 1 0 0 1 1 - 0.47728851977504 0.41499410000000 - 1 0 0 1 1 - 0.20717332119844 0.02076750000000 - 2 1 1 1 1 - 0.16359512321531 0.00283600000000 - 2 1 1 1 1 - 0.34721303477534 0.01818750000000 - 3 2 2 1 1 - 0.38924412512516 -0.03653720000000 - 3 2 2 1 1 - 0.18043586983571 -0.03653720000000 - 4 3 3 1 1 - 0.27748975590875 1.00000000000000 -# - -# ---- tblite GFN1-xTB static STO-6G Gaussian basis for UZH GTH potentials ---- -H GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 33.71007321194949 0.00916359628000 - 6.18070502274046 0.04936149294000 - 1.72913853461523 0.16853830490000 - 0.59400575499220 0.37056279970000 - 0.23066981704495 0.41649152980000 - 0.09500256906284 0.13033408410000 - 1 0 0 6 1 - 109.98887135980546 -0.00415127781900 - 20.17084072677074 -0.02067024148000 - 5.66844140827623 -0.05150303337000 - 0.81059970645557 0.33462711740000 - 0.36790000082974 0.56210613010000 - 0.17544943145093 0.17129946970000 -# -He GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2 - 1 - 1 0 0 6 1 - 105.18041265016672 0.00916359628000 - 19.28471352386021 0.04936149294000 - 5.39516789111168 0.16853830490000 - 1.85338578275488 0.37056279970000 - 0.71972393504403 0.41649152980000 - 0.29642206215421 0.13033408410000 -# -Li GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 15.31972151296465 -0.00415127781900 - 2.80948116655936 -0.02067024148000 - 0.78952481931807 -0.05150303337000 - 0.11290380206527 0.33462711740000 - 0.05124268926166 0.56210613010000 - 0.02443734894454 0.17129946970000 - 2 1 1 6 1 - 1.72336320195299 0.00792423364600 - 0.44941807744596 0.05144104825000 - 0.16080607020892 0.18984000600000 - 0.06722001112896 0.40498631910000 - 0.03073756815569 0.40123628610000 - 0.01453163770215 0.10518551890000 -# -Li GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3 - 2 - 1 0 0 6 1 - 15.31972151296465 -0.00415127781900 - 2.80948116655936 -0.02067024148000 - 0.78952481931807 -0.05150303337000 - 0.11290380206527 0.33462711740000 - 0.05124268926166 0.56210613010000 - 0.02443734894454 0.17129946970000 - 2 1 1 6 1 - 1.72336320195299 0.00792423364600 - 0.44941807744596 0.05144104825000 - 0.16080607020892 0.18984000600000 - 0.06722001112896 0.40498631910000 - 0.03073756815569 0.40123628610000 - 0.01453163770215 0.10518551890000 -# -Be GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2 - 2 - 1 0 0 6 1 - 21.28786914522554 -0.00415127781900 - 3.90397876286964 -0.02067024148000 - 1.09710225648210 -0.05150303337000 - 0.15688805846307 0.33462711740000 - 0.07120544996386 0.56210613010000 - 0.03395747671702 0.17129946970000 - 2 1 1 6 1 - 7.16011125268847 0.00792423364600 - 1.86721140954839 0.05144104825000 - 0.66810603330667 0.18984000600000 - 0.27928109265934 0.40498631910000 - 0.12770634035960 0.40123628610000 - 0.06037505182497 0.10518551890000 -# -Be GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4 - 2 - 1 0 0 6 1 - 21.28786914522554 -0.00415127781900 - 3.90397876286964 -0.02067024148000 - 1.09710225648210 -0.05150303337000 - 0.15688805846307 0.33462711740000 - 0.07120544996386 0.56210613010000 - 0.03395747671702 0.17129946970000 - 2 1 1 6 1 - 7.16011125268847 0.00792423364600 - 1.86721140954839 0.05144104825000 - 0.66810603330667 0.18984000600000 - 0.27928109265934 0.40498631910000 - 0.12770634035960 0.40123628610000 - 0.06037505182497 0.10518551890000 -# -B GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3 - 2 - 1 0 0 6 1 - 76.99039817302759 -0.00415127781900 - 14.11925624692170 -0.02067024148000 - 3.96781561305437 -0.05150303337000 - 0.56740644200992 0.33462711740000 - 0.25752394039102 0.56210613010000 - 0.12281171194538 0.17129946970000 - 2 1 1 6 1 - 13.11713436004611 0.00792423364600 - 3.42068189631284 0.05144104825000 - 1.22395257508749 0.18984000600000 - 0.51163557203912 0.40498631910000 - 0.23395463645872 0.40123628610000 - 0.11060549743351 0.10518551890000 -# -C GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4 - 2 - 1 0 0 6 1 - 106.38971661757030 -0.00415127781900 - 19.51079234042865 -0.02067024148000 - 5.48295357188468 -0.05150303337000 - 0.78407453403154 0.33462711740000 - 0.35586124621498 0.56210613010000 - 0.16970821740425 0.17129946970000 - 2 1 1 6 1 - 19.69734620851482 0.00792423364600 - 5.13666733384259 0.05144104825000 - 1.83794851471025 0.18984000600000 - 0.76829761123302 0.40498631910000 - 0.35131800475042 0.40123628610000 - 0.16609075699864 0.10518551890000 -# -N GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5 - 2 - 1 0 0 6 1 - 116.35365971147681 -0.00415127781900 - 21.33807819828902 -0.02067024148000 - 5.99646031965778 -0.05150303337000 - 0.85750713905063 0.33462711740000 - 0.38918947867337 0.56210613010000 - 0.18560226313108 0.17129946970000 - 2 1 1 6 1 - 26.21745693159472 0.00792423364600 - 6.83697962006333 0.05144104825000 - 2.44633645145935 0.18984000600000 - 1.02261539802969 0.40498631910000 - 0.46760942115422 0.40123628610000 - 0.22106923553313 0.10518551890000 -# -O GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6 - 2 - 1 0 0 6 1 - 152.28769660788095 -0.00415127781900 - 27.92801521597307 -0.02067024148000 - 7.84837479238452 -0.05150303337000 - 1.12233502027056 0.33462711740000 - 0.50938465879079 0.56210613010000 - 0.24292266532510 0.17129946970000 - 2 1 1 6 1 - 27.20342148716773 0.00792423364600 - 7.09409912597673 0.05144104825000 - 2.53833626053460 0.18984000600000 - 1.06107307678439 0.40498631910000 - 0.48519489164104 0.40123628610000 - 0.22938302550643 0.10518551890000 -# -F GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7 - 2 - 1 0 0 6 1 - 243.87996338406990 -0.00415127781900 - 44.72510570436183 -0.02067024148000 - 12.56871959866612 -0.05150303337000 - 1.79735480767709 0.33462711740000 - 0.81575015383006 0.56210613010000 - 0.38902663868633 0.17129946970000 - 2 1 1 6 1 - 29.89224992954927 0.00792423364600 - 7.79529090481228 0.05144104825000 - 2.78922936002480 0.18984000600000 - 1.16595118815170 0.40498631910000 - 0.53315230851811 0.40123628610000 - 0.25205560011150 0.10518551890000 -# -Ne GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8 - 3 - 1 0 0 6 1 - 283.49401507840008 -0.00415127781900 - 51.98992002048001 -0.02067024148000 - 14.61028915200000 -0.05150303337000 - 2.08930378649600 0.33462711740000 - 0.94825455605760 0.56210613010000 - 0.45221723934720 0.17129946970000 - 2 1 1 6 1 - 30.89130697762209 0.00792423364600 - 8.05582466652595 0.05144104825000 - 2.88245082235674 0.18984000600000 - 1.20491954131940 0.40498631910000 - 0.55097129413400 0.40123628610000 - 0.26047978779865 0.10518551890000 - 3 2 2 6 1 - 17.93115692110722 0.00728382811200 - 5.75161709332927 0.05386799363000 - 2.38620770260729 0.20721391490000 - 1.12352854016775 0.42662690920000 - 0.56768505541550 0.38431002040000 - 0.29246236372416 0.08902827546000 -# -Na GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 2.19618889805801 -0.00677559694700 - 0.61735665277108 -0.05639325779000 - 0.24111206398904 -0.15878560860000 - 0.05795175985122 0.55345276510000 - 0.03219015061670 0.50153510200000 - 0.01828288377226 0.07223633674000 - 2 1 1 6 1 - 2.00880542802958 -0.00332992984000 - 0.53040450607903 -0.01419488340000 - 0.08894627028025 0.16393957700000 - 0.04477079526874 0.44853582560000 - 0.02403778379305 0.39088130500000 - 0.01311555115326 0.07411456232000 -# -Na GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9 - 2 - 1 0 0 6 1 - 2.19618889805801 -0.00677559694700 - 0.61735665277108 -0.05639325779000 - 0.24111206398904 -0.15878560860000 - 0.05795175985122 0.55345276510000 - 0.03219015061670 0.50153510200000 - 0.01828288377226 0.07223633674000 - 2 1 1 6 1 - 2.00880542802958 -0.00332992984000 - 0.53040450607903 -0.01419488340000 - 0.08894627028025 0.16393957700000 - 0.04477079526874 0.44853582560000 - 0.02403778379305 0.39088130500000 - 0.01311555115326 0.07411456232000 -# -Mg GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2 - 2 - 1 0 0 6 1 - 5.28977811009352 -0.00677559694700 - 1.48697578374827 -0.05639325779000 - 0.58074663763964 -0.15878560860000 - 0.13958359910364 0.55345276510000 - 0.07753374686640 0.50153510200000 - 0.04403646628639 0.07223633674000 - 2 1 1 6 1 - 3.22673212422827 -0.00332992984000 - 0.85198558044489 -0.01419488340000 - 0.14287386107130 0.16393957700000 - 0.07191506021695 0.44853582560000 - 0.03861174809566 0.39088130500000 - 0.02106743124181 0.07411456232000 -# -Mg GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10 - 2 - 1 0 0 6 1 - 5.28977811009352 -0.00677559694700 - 1.48697578374827 -0.05639325779000 - 0.58074663763964 -0.15878560860000 - 0.13958359910364 0.55345276510000 - 0.07753374686640 0.50153510200000 - 0.04403646628639 0.07223633674000 - 2 1 1 6 1 - 3.22673212422827 -0.00332992984000 - 0.85198558044489 -0.01419488340000 - 0.14287386107130 0.16393957700000 - 0.07191506021695 0.44853582560000 - 0.03861174809566 0.39088130500000 - 0.02106743124181 0.07411456232000 -# -Al GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3 - 3 - 1 0 0 6 1 - 7.34227487777365 -0.00677559694700 - 2.06394005828719 -0.05639325779000 - 0.80608323433394 -0.15878560860000 - 0.19374369429454 0.55345276510000 - 0.10761776202117 0.50153510200000 - 0.06112313851191 0.07223633674000 - 2 1 1 6 1 - 7.71956166526345 -0.00332992984000 - 2.03827122083541 -0.01419488340000 - 0.34180822529791 0.16393957700000 - 0.17204797938989 0.44853582560000 - 0.09237388136127 0.39088130500000 - 0.05040125065813 0.07411456232000 - 3 2 2 6 1 - 0.91662021293321 0.00728382811200 - 0.29401608094745 0.05386799363000 - 0.12198020585566 0.20721391490000 - 0.05743349267737 0.42662690920000 - 0.02901941010630 0.38431002040000 - 0.01495034120170 0.08902827546000 -# -Si GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4 - 3 - 1 0 0 6 1 - 7.58152759673407 -0.00677559694700 - 2.13119486404383 -0.05639325779000 - 0.83234997165082 -0.15878560860000 - 0.20005695638470 0.55345276510000 - 0.11112455556957 0.50153510200000 - 0.06311487504096 0.07223633674000 - 2 1 1 6 1 - 13.14852453319999 -0.00332992984000 - 3.47173328157555 -0.01419488340000 - 0.58219287970746 0.16393957700000 - 0.29304475771918 0.44853582560000 - 0.15733798083005 0.39088130500000 - 0.08584711276606 0.07411456232000 - 3 2 2 6 1 - 3.40024082197649 0.00728382811200 - 1.09066488677566 0.05386799363000 - 0.45249064942202 0.20721391490000 - 0.21305193099041 0.42662690920000 - 0.10764870933552 0.38431002040000 - 0.05545891279642 0.08902827546000 -# -P GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5 - 3 - 1 0 0 6 1 - 13.00279596578456 -0.00677559694700 - 3.65513303577860 -0.05639325779000 - 1.42753247487544 -0.15878560860000 - 0.34311024423715 0.55345276510000 - 0.19058559167972 0.50153510200000 - 0.10824597445468 0.07223633674000 - 2 1 1 6 1 - 16.94941438502162 -0.00332992984000 - 4.47531933146677 -0.01419488340000 - 0.75048940626415 0.16393957700000 - 0.37775622803906 0.44853582560000 - 0.20282021977884 0.39088130500000 - 0.11066323710737 0.07411456232000 - 3 2 2 6 1 - 4.16227700245596 0.00728382811200 - 1.33509642795646 0.05386799363000 - 0.55389942140065 0.20721391490000 - 0.26079951365761 0.42662690920000 - 0.13177412150203 0.38431002040000 - 0.06788794364852 0.08902827546000 -# -S GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6 - 3 - 1 0 0 6 1 - 20.57008299833124 -0.00677559694700 - 5.78232482565696 -0.05639325779000 - 2.25831902371385 -0.15878560860000 - 0.54279142886713 0.55345276510000 - 0.30150141934503 0.50153510200000 - 0.17124229931987 0.07223633674000 - 2 1 1 6 1 - 20.16540606415372 -0.00332992984000 - 5.32446900735026 -0.01419488340000 - 0.89288769985683 0.16393957700000 - 0.44943191302246 0.44853582560000 - 0.24130344547334 0.39088130500000 - 0.13166054365960 0.07411456232000 - 3 2 2 6 1 - 9.60657372260748 0.00728382811200 - 3.08141487324986 0.05386799363000 - 1.27840497483836 0.20721391490000 - 0.60192768364377 0.42662690920000 - 0.30413588816749 0.38431002040000 - 0.15668600027124 0.08902827546000 -# -Cl GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7 - 3 - 1 0 0 6 1 - 26.54689572172809 -0.00677559694700 - 7.46242852730968 -0.05639325779000 - 2.91449284058747 -0.15878560860000 - 0.70050409917901 0.55345276510000 - 0.38910522334571 0.50153510200000 - 0.22099820713228 0.07223633674000 - 2 1 1 6 1 - 21.91728319634864 -0.00332992984000 - 5.78703422747934 -0.01419488340000 - 0.97045764999921 0.16393957700000 - 0.48847647718337 0.44853582560000 - 0.26226677181052 0.39088130500000 - 0.14309860222960 0.07411456232000 - 3 2 2 6 1 - 9.29232899015043 0.00728382811200 - 2.98061739639765 0.05386799363000 - 1.23658652417218 0.20721391490000 - 0.58223777032327 0.42662690920000 - 0.29418716934562 0.38431002040000 - 0.15156057765369 0.08902827546000 -# -Ar GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8 - 3 - 1 0 0 6 1 - 40.14788167520098 -0.00677559694700 - 11.28571493498038 -0.05639325779000 - 4.40769854726762 -0.15878560860000 - 1.05939903413315 0.55345276510000 - 0.58845865180764 0.50153510200000 - 0.33422400733342 0.07223633674000 - 2 1 1 6 1 - 26.58251244186771 -0.00332992984000 - 7.01884024472121 -0.01419488340000 - 1.17702556125695 0.16393957700000 - 0.59245171566017 0.44853582560000 - 0.31809187581712 0.39088130500000 - 0.17355802450990 0.07411456232000 - 3 2 2 6 1 - 7.71809616816885 0.00728382811200 - 2.47566479085042 0.05386799363000 - 1.02709382372697 0.20721391490000 - 0.48359965610973 0.42662690920000 - 0.24434830782009 0.38431002040000 - 0.12588438429960 0.08902827546000 -# -K GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 2.29082854207788 0.00137481748800 - 0.25551055307220 -0.08666390043000 - 0.12173285935817 -0.31306273090000 - 0.03739818267437 0.78127873970000 - 0.02241623679416 0.43892479880000 - 0.01328005017722 0.02487178756000 - 2 1 1 6 1 - 1.42282731596612 -0.00166591357500 - 0.47399032601088 -0.01657464971000 - 0.20335939985971 -0.05958513378000 - 0.05267712421338 0.40531155540000 - 0.02952112984085 0.54339581890000 - 0.01677184043723 0.12049704910000 -# -K GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9 - 2 - 1 0 0 6 1 - 2.29082854207788 0.00137481748800 - 0.25551055307220 -0.08666390043000 - 0.12173285935817 -0.31306273090000 - 0.03739818267437 0.78127873970000 - 0.02241623679416 0.43892479880000 - 0.01328005017722 0.02487178756000 - 2 1 1 6 1 - 1.42282731596612 -0.00166591357500 - 0.47399032601088 -0.01657464971000 - 0.20335939985971 -0.05958513378000 - 0.05267712421338 0.40531155540000 - 0.02952112984085 0.54339581890000 - 0.01677184043723 0.12049704910000 -# -Ca GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2 - 3 - 1 0 0 6 1 - 5.64865557193091 0.00137481748800 - 0.63003017588968 -0.08666390043000 - 0.30016519423881 -0.31306273090000 - 0.09221530510182 0.78127873970000 - 0.05527327713239 0.43892479880000 - 0.03274554513846 0.02487178756000 - 2 1 1 6 1 - 1.29082631332227 -0.00166591357500 - 0.43001647368542 -0.01657464971000 - 0.18449298903297 -0.05958513378000 - 0.04779007071467 0.40531155540000 - 0.02678234439974 0.54339581890000 - 0.01521585417730 0.12049704910000 - 3 2 2 6 1 - 2.23167788846663 0.00728382811200 - 0.71583538901499 0.05386799363000 - 0.29698289913067 0.20721391490000 - 0.13983223788545 0.42662690920000 - 0.07065300869084 0.38431002040000 - 0.03639931283874 0.08902827546000 -# -Ca GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10 - 3 - 1 0 0 6 1 - 5.64865557193091 0.00137481748800 - 0.63003017588968 -0.08666390043000 - 0.30016519423881 -0.31306273090000 - 0.09221530510182 0.78127873970000 - 0.05527327713239 0.43892479880000 - 0.03274554513846 0.02487178756000 - 2 1 1 6 1 - 1.29082631332227 -0.00166591357500 - 0.43001647368542 -0.01657464971000 - 0.18449298903297 -0.05958513378000 - 0.04779007071467 0.40531155540000 - 0.02678234439974 0.54339581890000 - 0.01521585417730 0.12049704910000 - 3 2 2 6 1 - 2.23167788846663 0.00728382811200 - 0.71583538901499 0.05386799363000 - 0.29698289913067 0.20721391490000 - 0.13983223788545 0.42662690920000 - 0.07065300869084 0.38431002040000 - 0.03639931283874 0.08902827546000 -# -Sc GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3 - 3 - 3 2 2 6 1 - 12.04335710732000 0.00728382811200 - 3.86304012085200 0.05386799363000 - 1.60268250516000 0.20721391490000 - 0.75461140009200 0.42662690920000 - 0.38128236102880 0.38431002040000 - 0.19643064316920 0.08902827546000 - 1 0 0 6 1 - 7.58944194299046 0.00137481748800 - 0.84649831829139 -0.08666390043000 - 0.40329708299123 -0.31306273090000 - 0.12389898718611 0.78127873970000 - 0.07426427801327 0.43892479880000 - 0.04399638295435 0.02487178756000 - 2 1 1 6 1 - 2.47344315163092 -0.00166591357500 - 0.82398483122658 -0.01657464971000 - 0.35352000151982 -0.05958513378000 - 0.09157391812142 0.40531155540000 - 0.05131953513534 0.54339581890000 - 0.02915616913184 0.12049704910000 -# -Sc GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 12.04335710732000 0.00728382811200 - 3.86304012085200 0.05386799363000 - 1.60268250516000 0.20721391490000 - 0.75461140009200 0.42662690920000 - 0.38128236102880 0.38431002040000 - 0.19643064316920 0.08902827546000 - 1 0 0 6 1 - 7.58944194299046 0.00137481748800 - 0.84649831829139 -0.08666390043000 - 0.40329708299123 -0.31306273090000 - 0.12389898718611 0.78127873970000 - 0.07426427801327 0.43892479880000 - 0.04399638295435 0.02487178756000 - 2 1 1 6 1 - 2.47344315163092 -0.00166591357500 - 0.82398483122658 -0.01657464971000 - 0.35352000151982 -0.05958513378000 - 0.09157391812142 0.40531155540000 - 0.05131953513534 0.54339581890000 - 0.02915616913184 0.12049704910000 -# -Ti GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4 - 3 - 3 2 2 6 1 - 9.37923888406408 0.00728382811200 - 3.00849470702588 0.05386799363000 - 1.24815215037254 0.20721391490000 - 0.58768336129459 0.42662690920000 - 0.29693866207749 0.38431002040000 - 0.15297810319969 0.08902827546000 - 1 0 0 6 1 - 7.05755535063811 0.00137481748800 - 0.78717365261372 -0.08666390043000 - 0.37503304028702 -0.31306273090000 - 0.11521584413220 0.78127873970000 - 0.06905965637406 0.43892479880000 - 0.04091300918574 0.02487178756000 - 2 1 1 6 1 - 2.70499369081283 -0.00166591357500 - 0.90112189088466 -0.01657464971000 - 0.38661465619564 -0.05958513378000 - 0.10014657931318 0.40531155540000 - 0.05612379595829 0.54339581890000 - 0.03188561398628 0.12049704910000 -# -Ti GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12 - 3 - 3 2 2 6 1 - 9.37923888406408 0.00728382811200 - 3.00849470702588 0.05386799363000 - 1.24815215037254 0.20721391490000 - 0.58768336129459 0.42662690920000 - 0.29693866207749 0.38431002040000 - 0.15297810319969 0.08902827546000 - 1 0 0 6 1 - 7.05755535063811 0.00137481748800 - 0.78717365261372 -0.08666390043000 - 0.37503304028702 -0.31306273090000 - 0.11521584413220 0.78127873970000 - 0.06905965637406 0.43892479880000 - 0.04091300918574 0.02487178756000 - 2 1 1 6 1 - 2.70499369081283 -0.00166591357500 - 0.90112189088466 -0.01657464971000 - 0.38661465619564 -0.05958513378000 - 0.10014657931318 0.40531155540000 - 0.05612379595829 0.54339581890000 - 0.03188561398628 0.12049704910000 -# -V GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5 - 3 - 3 2 2 6 1 - 8.17390299282633 0.00728382811200 - 2.62186987597074 0.05386799363000 - 1.08775079977620 0.20721391490000 - 0.51215955208070 0.42662690920000 - 0.25877876111728 0.38431002040000 - 0.13331872564898 0.08902827546000 - 1 0 0 6 1 - 5.85252181392068 0.00137481748800 - 0.65276866342237 -0.08666390043000 - 0.31099848887792 -0.31306273090000 - 0.09554345769772 0.78127873970000 - 0.05726815098298 0.43892479880000 - 0.03392736816595 0.02487178756000 - 2 1 1 6 1 - 2.89156436778000 -0.00166591357500 - 0.96327468694600 -0.01657464971000 - 0.41328050698000 -0.05958513378000 - 0.10705395775250 0.40531155540000 - 0.05999480484140 0.54339581890000 - 0.03408485038640 0.12049704910000 -# -V GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13 - 3 - 3 2 2 6 1 - 8.17390299282633 0.00728382811200 - 2.62186987597074 0.05386799363000 - 1.08775079977620 0.20721391490000 - 0.51215955208070 0.42662690920000 - 0.25877876111728 0.38431002040000 - 0.13331872564898 0.08902827546000 - 1 0 0 6 1 - 5.85252181392068 0.00137481748800 - 0.65276866342237 -0.08666390043000 - 0.31099848887792 -0.31306273090000 - 0.09554345769772 0.78127873970000 - 0.05726815098298 0.43892479880000 - 0.03392736816595 0.02487178756000 - 2 1 1 6 1 - 2.89156436778000 -0.00166591357500 - 0.96327468694600 -0.01657464971000 - 0.41328050698000 -0.05958513378000 - 0.10705395775250 0.40531155540000 - 0.05999480484140 0.54339581890000 - 0.03408485038640 0.12049704910000 -# -Cr GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6 - 3 - 3 2 2 6 1 - 9.12973880695744 0.00728382811200 - 2.92846479514750 0.05386799363000 - 1.21494966330423 0.20721391490000 - 0.57205021176404 0.42662690920000 - 0.28903970353725 0.38431002040000 - 0.14890868466629 0.08902827546000 - 1 0 0 6 1 - 4.98613780590664 0.00137481748800 - 0.55613539166306 -0.08666390043000 - 0.26495951186130 -0.31306273090000 - 0.08139958494482 0.78127873970000 - 0.04879040211544 0.43892479880000 - 0.02890489577754 0.02487178756000 - 2 1 1 6 1 - 3.05143681092420 -0.00166591357500 - 1.01653342790194 -0.01657464971000 - 0.43613047881220 -0.05958513378000 - 0.11297289144972 0.40531155540000 - 0.06331187297685 0.54339581890000 - 0.03596937641190 0.12049704910000 -# -Cr GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14 - 3 - 3 2 2 6 1 - 9.12973880695744 0.00728382811200 - 2.92846479514750 0.05386799363000 - 1.21494966330423 0.20721391490000 - 0.57205021176404 0.42662690920000 - 0.28903970353725 0.38431002040000 - 0.14890868466629 0.08902827546000 - 1 0 0 6 1 - 4.98613780590664 0.00137481748800 - 0.55613539166306 -0.08666390043000 - 0.26495951186130 -0.31306273090000 - 0.08139958494482 0.78127873970000 - 0.04879040211544 0.43892479880000 - 0.02890489577754 0.02487178756000 - 2 1 1 6 1 - 3.05143681092420 -0.00166591357500 - 1.01653342790194 -0.01657464971000 - 0.43613047881220 -0.05958513378000 - 0.11297289144972 0.40531155540000 - 0.06331187297685 0.54339581890000 - 0.03596937641190 0.12049704910000 -# -Mn GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7 - 3 - 3 2 2 6 1 - 10.11610583561137 0.00728382811200 - 3.24485293938510 0.05386799363000 - 1.34621150054805 0.20721391490000 - 0.63385389306855 0.42662690920000 - 0.32026723803405 0.38431002040000 - 0.16499661663682 0.08902827546000 - 1 0 0 6 1 - 11.46018123400099 0.00137481748800 - 1.27822627997783 -0.08666390043000 - 0.60898517927160 -0.31306273090000 - 0.18708949334192 0.78127873970000 - 0.11214027218830 0.43892479880000 - 0.06643525651620 0.02487178756000 - 2 1 1 6 1 - 3.85438361057220 -0.00166591357500 - 1.28402127485554 -0.01657464971000 - 0.55089266918020 -0.05958513378000 - 0.14270027145372 0.40531155540000 - 0.07997158737909 0.54339581890000 - 0.04543426048614 0.12049704910000 -# -Mn GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15 - 3 - 3 2 2 6 1 - 10.11610583561137 0.00728382811200 - 3.24485293938510 0.05386799363000 - 1.34621150054805 0.20721391490000 - 0.63385389306855 0.42662690920000 - 0.32026723803405 0.38431002040000 - 0.16499661663682 0.08902827546000 - 1 0 0 6 1 - 11.46018123400099 0.00137481748800 - 1.27822627997783 -0.08666390043000 - 0.60898517927160 -0.31306273090000 - 0.18708949334192 0.78127873970000 - 0.11214027218830 0.43892479880000 - 0.06643525651620 0.02487178756000 - 2 1 1 6 1 - 3.85438361057220 -0.00166591357500 - 1.28402127485554 -0.01657464971000 - 0.55089266918020 -0.05958513378000 - 0.14270027145372 0.40531155540000 - 0.07997158737909 0.54339581890000 - 0.04543426048614 0.12049704910000 -# -Fe GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8 - 3 - 3 2 2 6 1 - 12.75971866944971 0.00728382811200 - 4.09282102254604 0.05386799363000 - 1.69801307891643 0.20721391490000 - 0.79949710733739 0.42662690920000 - 0.40396175393604 0.38431002040000 - 0.20811470776489 0.08902827546000 - 1 0 0 6 1 - 6.18304829911401 0.00137481748800 - 0.68963436658850 -0.08666390043000 - 0.32856241101227 -0.31306273090000 - 0.10093936125180 0.78127873970000 - 0.06050242182549 0.43892479880000 - 0.03584344709881 0.02487178756000 - 2 1 1 6 1 - 4.03863122442000 -0.00166591357500 - 1.34540018259400 -0.01657464971000 - 0.57722649322000 -0.05958513378000 - 0.14952164347250 0.40531155540000 - 0.08379439684460 0.54339581890000 - 0.04760611334960 0.12049704910000 -# -Fe GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16 - 3 - 3 2 2 6 1 - 12.75971866944971 0.00728382811200 - 4.09282102254604 0.05386799363000 - 1.69801307891643 0.20721391490000 - 0.79949710733739 0.42662690920000 - 0.40396175393604 0.38431002040000 - 0.20811470776489 0.08902827546000 - 1 0 0 6 1 - 6.18304829911401 0.00137481748800 - 0.68963436658850 -0.08666390043000 - 0.32856241101227 -0.31306273090000 - 0.10093936125180 0.78127873970000 - 0.06050242182549 0.43892479880000 - 0.03584344709881 0.02487178756000 - 2 1 1 6 1 - 4.03863122442000 -0.00166591357500 - 1.34540018259400 -0.01657464971000 - 0.57722649322000 -0.05958513378000 - 0.14952164347250 0.40531155540000 - 0.08379439684460 0.54339581890000 - 0.04760611334960 0.12049704910000 -# -Co GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9 - 3 - 3 2 2 6 1 - 12.93477694184473 0.00728382811200 - 4.14897290143851 0.05386799363000 - 1.72130914396298 0.20721391490000 - 0.81046589011552 0.42662690920000 - 0.40950394875943 0.38431002040000 - 0.21096995889895 0.08902827546000 - 1 0 0 6 1 - 11.98070833648190 0.00137481748800 - 1.33628395011814 -0.08666390043000 - 0.63664558745778 -0.31306273090000 - 0.19558719070686 0.78127873970000 - 0.11723373884138 0.43892479880000 - 0.06945277874127 0.02487178756000 - 2 1 1 6 1 - 4.35526947130500 -0.00166591357500 - 1.45088274128850 -0.01657464971000 - 0.62248241650500 -0.05958513378000 - 0.16124449421813 0.40531155540000 - 0.09036407588715 0.54339581890000 - 0.05133854531340 0.12049704910000 -# -Co GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17 - 3 - 3 2 2 6 1 - 12.93477694184473 0.00728382811200 - 4.14897290143851 0.05386799363000 - 1.72130914396298 0.20721391490000 - 0.81046589011552 0.42662690920000 - 0.40950394875943 0.38431002040000 - 0.21096995889895 0.08902827546000 - 1 0 0 6 1 - 11.98070833648190 0.00137481748800 - 1.33628395011814 -0.08666390043000 - 0.63664558745778 -0.31306273090000 - 0.19558719070686 0.78127873970000 - 0.11723373884138 0.43892479880000 - 0.06945277874127 0.02487178756000 - 2 1 1 6 1 - 4.35526947130500 -0.00166591357500 - 1.45088274128850 -0.01657464971000 - 0.62248241650500 -0.05958513378000 - 0.16124449421813 0.40531155540000 - 0.09036407588715 0.54339581890000 - 0.05133854531340 0.12049704910000 -# -Ni GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10 - 3 - 3 2 2 6 1 - 13.82061570730271 0.00728382811200 - 4.43311549233538 0.05386799363000 - 1.83919307608762 0.20721391490000 - 0.86597068210178 0.42662690920000 - 0.43754884462815 0.38431002040000 - 0.22541824577549 0.08902827546000 - 1 0 0 6 1 - 7.59015523873350 0.00137481748800 - 0.84657787666359 -0.08666390043000 - 0.40333498697609 -0.31306273090000 - 0.12391063186576 0.78127873970000 - 0.07427125776142 0.43892479880000 - 0.04400051796624 0.02487178756000 - 2 1 1 6 1 - 4.35526947130500 -0.00166591357500 - 1.45088274128850 -0.01657464971000 - 0.62248241650500 -0.05958513378000 - 0.16124449421813 0.40531155540000 - 0.09036407588715 0.54339581890000 - 0.05133854531340 0.12049704910000 -# -Ni GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18 - 3 - 3 2 2 6 1 - 13.82061570730271 0.00728382811200 - 4.43311549233538 0.05386799363000 - 1.83919307608762 0.20721391490000 - 0.86597068210178 0.42662690920000 - 0.43754884462815 0.38431002040000 - 0.22541824577549 0.08902827546000 - 1 0 0 6 1 - 7.59015523873350 0.00137481748800 - 0.84657787666359 -0.08666390043000 - 0.40333498697609 -0.31306273090000 - 0.12391063186576 0.78127873970000 - 0.07427125776142 0.43892479880000 - 0.04400051796624 0.02487178756000 - 2 1 1 6 1 - 4.35526947130500 -0.00166591357500 - 1.45088274128850 -0.01657464971000 - 0.62248241650500 -0.05958513378000 - 0.16124449421813 0.40531155540000 - 0.09036407588715 0.54339581890000 - 0.05133854531340 0.12049704910000 -# -Cu GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1 - 3 - 3 2 2 6 1 - 16.79872974739004 0.00728382811200 - 5.38837854057112 0.05386799363000 - 2.23550875683068 0.20721391490000 - 1.05257303769065 0.42662690920000 - 0.53183338194602 0.38431002040000 - 0.27399214847659 0.08902827546000 - 1 0 0 6 1 - 8.10806549165274 0.00137481748800 - 0.90434367307066 -0.08666390043000 - 0.43085633779774 -0.31306273090000 - 0.13236560869700 0.78127873970000 - 0.07933911799378 0.43892479880000 - 0.04700287018062 0.02487178756000 - 2 1 1 6 1 - 4.35526947130500 -0.00166591357500 - 1.45088274128850 -0.01657464971000 - 0.62248241650500 -0.05958513378000 - 0.16124449421813 0.40531155540000 - 0.09036407588715 0.54339581890000 - 0.05133854531340 0.12049704910000 -# -Cu GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 16.79872974739004 0.00728382811200 - 5.38837854057112 0.05386799363000 - 2.23550875683068 0.20721391490000 - 1.05257303769065 0.42662690920000 - 0.53183338194602 0.38431002040000 - 0.27399214847659 0.08902827546000 - 1 0 0 6 1 - 8.10806549165274 0.00137481748800 - 0.90434367307066 -0.08666390043000 - 0.43085633779774 -0.31306273090000 - 0.13236560869700 0.78127873970000 - 0.07933911799378 0.43892479880000 - 0.04700287018062 0.02487178756000 - 2 1 1 6 1 - 4.35526947130500 -0.00166591357500 - 1.45088274128850 -0.01657464971000 - 0.62248241650500 -0.05958513378000 - 0.16124449421813 0.40531155540000 - 0.09036407588715 0.54339581890000 - 0.05133854531340 0.12049704910000 -# -Cu GFN1-GTH-q19 GFN1-xTB-GTH-q19 GFN1-xTB-STO6G-GTH-q19 GFN1-UZH-q19 GFN1-xTB-UZH-q19 GFN1-xTB-STO6G-UZH-q19 GFN1-q19 GFN1-xTB-q19 GFN1-xTB-STO6G-q19 - 3 - 3 2 2 6 1 - 16.79872974739004 0.00728382811200 - 5.38837854057112 0.05386799363000 - 2.23550875683068 0.20721391490000 - 1.05257303769065 0.42662690920000 - 0.53183338194602 0.38431002040000 - 0.27399214847659 0.08902827546000 - 1 0 0 6 1 - 8.10806549165274 0.00137481748800 - 0.90434367307066 -0.08666390043000 - 0.43085633779774 -0.31306273090000 - 0.13236560869700 0.78127873970000 - 0.07933911799378 0.43892479880000 - 0.04700287018062 0.02487178756000 - 2 1 1 6 1 - 4.35526947130500 -0.00166591357500 - 1.45088274128850 -0.01657464971000 - 0.62248241650500 -0.05958513378000 - 0.16124449421813 0.40531155540000 - 0.09036407588715 0.54339581890000 - 0.05133854531340 0.12049704910000 -# -Zn GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2 - 2 - 1 0 0 6 1 - 9.59214203546646 0.00137481748800 - 1.06987208846545 -0.08666390043000 - 0.50971901907941 -0.31306273090000 - 0.15659342176499 0.78127873970000 - 0.09386111761782 0.43892479880000 - 0.05560613777864 0.02487178756000 - 2 1 1 6 1 - 2.69495515620827 -0.00166591357500 - 0.89777772660240 -0.01657464971000 - 0.38517988589727 -0.05958513378000 - 0.09977492413876 0.40531155540000 - 0.05591551426440 0.54339581890000 - 0.03176728290090 0.12049704910000 -# -Zn GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12 - 2 - 1 0 0 6 1 - 9.59214203546646 0.00137481748800 - 1.06987208846545 -0.08666390043000 - 0.50971901907941 -0.31306273090000 - 0.15659342176499 0.78127873970000 - 0.09386111761782 0.43892479880000 - 0.05560613777864 0.02487178756000 - 2 1 1 6 1 - 2.69495515620827 -0.00166591357500 - 0.89777772660240 -0.01657464971000 - 0.38517988589727 -0.05958513378000 - 0.09977492413876 0.40531155540000 - 0.05591551426440 0.54339581890000 - 0.03176728290090 0.12049704910000 -# -Zn GFN1-GTH-q20 GFN1-xTB-GTH-q20 GFN1-xTB-STO6G-GTH-q20 GFN1-UZH-q20 GFN1-xTB-UZH-q20 GFN1-xTB-STO6G-UZH-q20 GFN1-q20 GFN1-xTB-q20 GFN1-xTB-STO6G-q20 - 2 - 1 0 0 6 1 - 9.59214203546646 0.00137481748800 - 1.06987208846545 -0.08666390043000 - 0.50971901907941 -0.31306273090000 - 0.15659342176499 0.78127873970000 - 0.09386111761782 0.43892479880000 - 0.05560613777864 0.02487178756000 - 2 1 1 6 1 - 2.69495515620827 -0.00166591357500 - 0.89777772660240 -0.01657464971000 - 0.38517988589727 -0.05958513378000 - 0.09977492413876 0.40531155540000 - 0.05591551426440 0.54339581890000 - 0.03176728290090 0.12049704910000 -# -Ga GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3 - 3 - 1 0 0 6 1 - 12.83267044285240 0.00137481748800 - 1.43130865624382 -0.08666390043000 - 0.68191819576011 -0.31306273090000 - 0.20949562335490 0.78127873970000 - 0.12557036638258 0.43892479880000 - 0.07439164662853 0.02487178756000 - 2 1 1 6 1 - 5.24897346888571 -0.00166591357500 - 1.74860477994846 -0.01657464971000 - 0.75021619456846 -0.05958513378000 - 0.19433196446998 0.40531155540000 - 0.10890684032231 0.54339581890000 - 0.06187324666285 0.12049704910000 - 3 2 2 6 1 - 2.35432451074468 -0.00047498428760 - 0.68159522619514 -0.00356677789100 - 0.11225356640273 0.11086704810000 - 0.05595768239364 0.41596469300000 - 0.02999495460723 0.46216725170000 - 0.01642266774125 0.10812501960000 -# -Ga GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13 - 3 - 1 0 0 6 1 - 12.83267044285240 0.00137481748800 - 1.43130865624382 -0.08666390043000 - 0.68191819576011 -0.31306273090000 - 0.20949562335490 0.78127873970000 - 0.12557036638258 0.43892479880000 - 0.07439164662853 0.02487178756000 - 2 1 1 6 1 - 5.24897346888571 -0.00166591357500 - 1.74860477994846 -0.01657464971000 - 0.75021619456846 -0.05958513378000 - 0.19433196446998 0.40531155540000 - 0.10890684032231 0.54339581890000 - 0.06187324666285 0.12049704910000 - 3 2 2 6 1 - 2.35432451074468 -0.00047498428760 - 0.68159522619514 -0.00356677789100 - 0.11225356640273 0.11086704810000 - 0.05595768239364 0.41596469300000 - 0.02999495460723 0.46216725170000 - 0.01642266774125 0.10812501960000 -# -Ga GFN1-GTH-q21 GFN1-xTB-GTH-q21 GFN1-xTB-STO6G-GTH-q21 GFN1-UZH-q21 GFN1-xTB-UZH-q21 GFN1-xTB-STO6G-UZH-q21 GFN1-q21 GFN1-xTB-q21 GFN1-xTB-STO6G-q21 - 3 - 1 0 0 6 1 - 12.83267044285240 0.00137481748800 - 1.43130865624382 -0.08666390043000 - 0.68191819576011 -0.31306273090000 - 0.20949562335490 0.78127873970000 - 0.12557036638258 0.43892479880000 - 0.07439164662853 0.02487178756000 - 2 1 1 6 1 - 5.24897346888571 -0.00166591357500 - 1.74860477994846 -0.01657464971000 - 0.75021619456846 -0.05958513378000 - 0.19433196446998 0.40531155540000 - 0.10890684032231 0.54339581890000 - 0.06187324666285 0.12049704910000 - 3 2 2 6 1 - 2.35432451074468 -0.00047498428760 - 0.68159522619514 -0.00356677789100 - 0.11225356640273 0.11086704810000 - 0.05595768239364 0.41596469300000 - 0.02999495460723 0.46216725170000 - 0.01642266774125 0.10812501960000 -# -Ge GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4 - 3 - 1 0 0 6 1 - 15.26454611670916 0.00137481748800 - 1.70255108535480 -0.08666390043000 - 0.81114619076040 -0.31306273090000 - 0.24919642549776 0.78127873970000 - 0.14936677888479 0.43892479880000 - 0.08848935423972 0.02487178756000 - 2 1 1 6 1 - 7.69541418008016 -0.00166591357500 - 2.56359421489472 -0.01657464971000 - 1.09987683801981 -0.05958513378000 - 0.28490617525308 0.40531155540000 - 0.15966612296517 0.54339581890000 - 0.09071111952828 0.12049704910000 - 3 2 2 6 1 - 2.74761914197359 -0.00047498428760 - 0.79545707570245 -0.00356677789100 - 0.13100574980013 0.11086704810000 - 0.06530552546327 0.41596469300000 - 0.03500567193067 0.46216725170000 - 0.01916610732386 0.10812501960000 -# -Ge GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14 - 3 - 1 0 0 6 1 - 15.26454611670916 0.00137481748800 - 1.70255108535480 -0.08666390043000 - 0.81114619076040 -0.31306273090000 - 0.24919642549776 0.78127873970000 - 0.14936677888479 0.43892479880000 - 0.08848935423972 0.02487178756000 - 2 1 1 6 1 - 7.69541418008016 -0.00166591357500 - 2.56359421489472 -0.01657464971000 - 1.09987683801981 -0.05958513378000 - 0.28490617525308 0.40531155540000 - 0.15966612296517 0.54339581890000 - 0.09071111952828 0.12049704910000 - 3 2 2 6 1 - 2.74761914197359 -0.00047498428760 - 0.79545707570245 -0.00356677789100 - 0.13100574980013 0.11086704810000 - 0.06530552546327 0.41596469300000 - 0.03500567193067 0.46216725170000 - 0.01916610732386 0.10812501960000 -# -Ge GFN1-GTH-q22 GFN1-xTB-GTH-q22 GFN1-xTB-STO6G-GTH-q22 GFN1-UZH-q22 GFN1-xTB-UZH-q22 GFN1-xTB-STO6G-UZH-q22 GFN1-q22 GFN1-xTB-q22 GFN1-xTB-STO6G-q22 - 3 - 1 0 0 6 1 - 15.26454611670916 0.00137481748800 - 1.70255108535480 -0.08666390043000 - 0.81114619076040 -0.31306273090000 - 0.24919642549776 0.78127873970000 - 0.14936677888479 0.43892479880000 - 0.08848935423972 0.02487178756000 - 2 1 1 6 1 - 7.69541418008016 -0.00166591357500 - 2.56359421489472 -0.01657464971000 - 1.09987683801981 -0.05958513378000 - 0.28490617525308 0.40531155540000 - 0.15966612296517 0.54339581890000 - 0.09071111952828 0.12049704910000 - 3 2 2 6 1 - 2.74761914197359 -0.00047498428760 - 0.79545707570245 -0.00356677789100 - 0.13100574980013 0.11086704810000 - 0.06530552546327 0.41596469300000 - 0.03500567193067 0.46216725170000 - 0.01916610732386 0.10812501960000 -# -As GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5 - 3 - 1 0 0 6 1 - 16.58674202346056 0.00137481748800 - 1.85002393249220 -0.08666390043000 - 0.88140666002037 -0.31306273090000 - 0.27078150842463 0.78127873970000 - 0.16230474259076 0.43892479880000 - 0.09615419150853 0.02487178756000 - 2 1 1 6 1 - 9.42943599775557 -0.00166591357500 - 3.14125360999275 -0.01657464971000 - 1.34771410697657 -0.05958513378000 - 0.34910460724367 0.40531155540000 - 0.19564398384261 0.54339581890000 - 0.11115122277509 0.12049704910000 - 3 2 2 6 1 - 5.74602472463211 -0.00047498428760 - 1.66351877323389 -0.00356677789100 - 0.27396893038087 0.11086704810000 - 0.13657175342632 0.41596469300000 - 0.07320645476050 0.46216725170000 - 0.04008158367930 0.10812501960000 -# -As GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15 - 3 - 1 0 0 6 1 - 16.58674202346056 0.00137481748800 - 1.85002393249220 -0.08666390043000 - 0.88140666002037 -0.31306273090000 - 0.27078150842463 0.78127873970000 - 0.16230474259076 0.43892479880000 - 0.09615419150853 0.02487178756000 - 2 1 1 6 1 - 9.42943599775557 -0.00166591357500 - 3.14125360999275 -0.01657464971000 - 1.34771410697657 -0.05958513378000 - 0.34910460724367 0.40531155540000 - 0.19564398384261 0.54339581890000 - 0.11115122277509 0.12049704910000 - 3 2 2 6 1 - 5.74602472463211 -0.00047498428760 - 1.66351877323389 -0.00356677789100 - 0.27396893038087 0.11086704810000 - 0.13657175342632 0.41596469300000 - 0.07320645476050 0.46216725170000 - 0.04008158367930 0.10812501960000 -# -As GFN1-GTH-q23 GFN1-xTB-GTH-q23 GFN1-xTB-STO6G-GTH-q23 GFN1-UZH-q23 GFN1-xTB-UZH-q23 GFN1-xTB-STO6G-UZH-q23 GFN1-q23 GFN1-xTB-q23 GFN1-xTB-STO6G-q23 - 3 - 1 0 0 6 1 - 16.58674202346056 0.00137481748800 - 1.85002393249220 -0.08666390043000 - 0.88140666002037 -0.31306273090000 - 0.27078150842463 0.78127873970000 - 0.16230474259076 0.43892479880000 - 0.09615419150853 0.02487178756000 - 2 1 1 6 1 - 9.42943599775557 -0.00166591357500 - 3.14125360999275 -0.01657464971000 - 1.34771410697657 -0.05958513378000 - 0.34910460724367 0.40531155540000 - 0.19564398384261 0.54339581890000 - 0.11115122277509 0.12049704910000 - 3 2 2 6 1 - 5.74602472463211 -0.00047498428760 - 1.66351877323389 -0.00356677789100 - 0.27396893038087 0.11086704810000 - 0.13657175342632 0.41596469300000 - 0.07320645476050 0.46216725170000 - 0.04008158367930 0.10812501960000 -# -Se GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6 - 3 - 1 0 0 6 1 - 29.96850343462770 0.00137481748800 - 3.34257616695415 -0.08666390043000 - 1.59250312573519 -0.31306273090000 - 0.48924113932558 0.78127873970000 - 0.29324807903251 0.43892479880000 - 0.17372894655271 0.02487178756000 - 2 1 1 6 1 - 10.52394782151605 -0.00166591357500 - 3.50587130487776 -0.01657464971000 - 1.50414859844411 -0.05958513378000 - 0.38962655579376 0.40531155540000 - 0.21835315262156 0.54339581890000 - 0.12405298355715 0.12049704910000 - 3 2 2 6 1 - 16.08984867802108 -0.00047498428760 - 4.65813612316020 -0.00356677789100 - 0.76715970493666 0.11086704810000 - 0.38242418917927 0.41596469300000 - 0.20499055186823 0.46216725170000 - 0.11223526648097 0.10812501960000 -# -Se GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16 - 3 - 1 0 0 6 1 - 29.96850343462770 0.00137481748800 - 3.34257616695415 -0.08666390043000 - 1.59250312573519 -0.31306273090000 - 0.48924113932558 0.78127873970000 - 0.29324807903251 0.43892479880000 - 0.17372894655271 0.02487178756000 - 2 1 1 6 1 - 10.52394782151605 -0.00166591357500 - 3.50587130487776 -0.01657464971000 - 1.50414859844411 -0.05958513378000 - 0.38962655579376 0.40531155540000 - 0.21835315262156 0.54339581890000 - 0.12405298355715 0.12049704910000 - 3 2 2 6 1 - 16.08984867802108 -0.00047498428760 - 4.65813612316020 -0.00356677789100 - 0.76715970493666 0.11086704810000 - 0.38242418917927 0.41596469300000 - 0.20499055186823 0.46216725170000 - 0.11223526648097 0.10812501960000 -# -Se GFN1-GTH-q24 GFN1-xTB-GTH-q24 GFN1-xTB-STO6G-GTH-q24 GFN1-UZH-q24 GFN1-xTB-UZH-q24 GFN1-xTB-STO6G-UZH-q24 GFN1-q24 GFN1-xTB-q24 GFN1-xTB-STO6G-q24 - 3 - 1 0 0 6 1 - 29.96850343462770 0.00137481748800 - 3.34257616695415 -0.08666390043000 - 1.59250312573519 -0.31306273090000 - 0.48924113932558 0.78127873970000 - 0.29324807903251 0.43892479880000 - 0.17372894655271 0.02487178756000 - 2 1 1 6 1 - 10.52394782151605 -0.00166591357500 - 3.50587130487776 -0.01657464971000 - 1.50414859844411 -0.05958513378000 - 0.38962655579376 0.40531155540000 - 0.21835315262156 0.54339581890000 - 0.12405298355715 0.12049704910000 - 3 2 2 6 1 - 16.08984867802108 -0.00047498428760 - 4.65813612316020 -0.00356677789100 - 0.76715970493666 0.11086704810000 - 0.38242418917927 0.41596469300000 - 0.20499055186823 0.46216725170000 - 0.11223526648097 0.10812501960000 -# -Br GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7 - 3 - 1 0 0 6 1 - 26.93072273965026 0.00137481748800 - 3.00375333005091 -0.08666390043000 - 1.43107780589557 -0.31306273090000 - 0.43964883013757 0.78127873970000 - 0.26352275907226 0.43892479880000 - 0.15611877655714 0.02487178756000 - 2 1 1 6 1 - 11.47168189044446 -0.00166591357500 - 3.82159252786958 -0.01657464971000 - 1.63960469302507 -0.05958513378000 - 0.42471437334547 0.40531155540000 - 0.23801694469912 0.54339581890000 - 0.13522457437680 0.12049704910000 - 3 2 2 6 1 - 14.83853092270971 -0.00047498428760 - 4.29586991704418 -0.00356677789100 - 0.70749720722417 0.11086704810000 - 0.35268281699134 0.41596469300000 - 0.18904830639676 0.46216725170000 - 0.10350665849153 0.10812501960000 -# -Br GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17 - 3 - 1 0 0 6 1 - 26.93072273965026 0.00137481748800 - 3.00375333005091 -0.08666390043000 - 1.43107780589557 -0.31306273090000 - 0.43964883013757 0.78127873970000 - 0.26352275907226 0.43892479880000 - 0.15611877655714 0.02487178756000 - 2 1 1 6 1 - 11.47168189044446 -0.00166591357500 - 3.82159252786958 -0.01657464971000 - 1.63960469302507 -0.05958513378000 - 0.42471437334547 0.40531155540000 - 0.23801694469912 0.54339581890000 - 0.13522457437680 0.12049704910000 - 3 2 2 6 1 - 14.83853092270971 -0.00047498428760 - 4.29586991704418 -0.00356677789100 - 0.70749720722417 0.11086704810000 - 0.35268281699134 0.41596469300000 - 0.18904830639676 0.46216725170000 - 0.10350665849153 0.10812501960000 -# -Br GFN1-GTH-q25 GFN1-xTB-GTH-q25 GFN1-xTB-STO6G-GTH-q25 GFN1-UZH-q25 GFN1-xTB-UZH-q25 GFN1-xTB-STO6G-UZH-q25 GFN1-q25 GFN1-xTB-q25 GFN1-xTB-STO6G-q25 - 3 - 1 0 0 6 1 - 26.93072273965026 0.00137481748800 - 3.00375333005091 -0.08666390043000 - 1.43107780589557 -0.31306273090000 - 0.43964883013757 0.78127873970000 - 0.26352275907226 0.43892479880000 - 0.15611877655714 0.02487178756000 - 2 1 1 6 1 - 11.47168189044446 -0.00166591357500 - 3.82159252786958 -0.01657464971000 - 1.63960469302507 -0.05958513378000 - 0.42471437334547 0.40531155540000 - 0.23801694469912 0.54339581890000 - 0.13522457437680 0.12049704910000 - 3 2 2 6 1 - 14.83853092270971 -0.00047498428760 - 4.29586991704418 -0.00356677789100 - 0.70749720722417 0.11086704810000 - 0.35268281699134 0.41596469300000 - 0.18904830639676 0.46216725170000 - 0.10350665849153 0.10812501960000 -# -Kr GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8 - 3 - 1 0 0 6 1 - 25.85681858368839 0.00137481748800 - 2.88397402758619 -0.08666390043000 - 1.37401136849939 -0.31306273090000 - 0.42211715412527 0.78127873970000 - 0.25301438211951 0.43892479880000 - 0.14989329926159 0.02487178756000 - 2 1 1 6 1 - 9.23169008794650 -0.00166591357500 - 3.07537797827980 -0.01657464971000 - 1.31945102185567 -0.05958513378000 - 0.34178348982006 0.40531155540000 - 0.19154110880397 0.54339581890000 - 0.10882025624864 0.12049704910000 - 3 2 2 6 1 - 10.60307485281153 -0.00047498428760 - 3.06967249828279 -0.00356677789100 - 0.50555178847740 0.11086704810000 - 0.25201432185826 0.41596469300000 - 0.13508704830438 0.46216725170000 - 0.07396209594243 0.10812501960000 -# -Kr GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18 - 3 - 1 0 0 6 1 - 25.85681858368839 0.00137481748800 - 2.88397402758619 -0.08666390043000 - 1.37401136849939 -0.31306273090000 - 0.42211715412527 0.78127873970000 - 0.25301438211951 0.43892479880000 - 0.14989329926159 0.02487178756000 - 2 1 1 6 1 - 9.23169008794650 -0.00166591357500 - 3.07537797827980 -0.01657464971000 - 1.31945102185567 -0.05958513378000 - 0.34178348982006 0.40531155540000 - 0.19154110880397 0.54339581890000 - 0.10882025624864 0.12049704910000 - 3 2 2 6 1 - 10.60307485281153 -0.00047498428760 - 3.06967249828279 -0.00356677789100 - 0.50555178847740 0.11086704810000 - 0.25201432185826 0.41596469300000 - 0.13508704830438 0.46216725170000 - 0.07396209594243 0.10812501960000 -# -Kr GFN1-GTH-q26 GFN1-xTB-GTH-q26 GFN1-xTB-STO6G-GTH-q26 GFN1-UZH-q26 GFN1-xTB-UZH-q26 GFN1-xTB-STO6G-UZH-q26 GFN1-q26 GFN1-xTB-q26 GFN1-xTB-STO6G-q26 - 3 - 1 0 0 6 1 - 25.85681858368839 0.00137481748800 - 2.88397402758619 -0.08666390043000 - 1.37401136849939 -0.31306273090000 - 0.42211715412527 0.78127873970000 - 0.25301438211951 0.43892479880000 - 0.14989329926159 0.02487178756000 - 2 1 1 6 1 - 9.23169008794650 -0.00166591357500 - 3.07537797827980 -0.01657464971000 - 1.31945102185567 -0.05958513378000 - 0.34178348982006 0.40531155540000 - 0.19154110880397 0.54339581890000 - 0.10882025624864 0.12049704910000 - 3 2 2 6 1 - 10.60307485281153 -0.00047498428760 - 3.06967249828279 -0.00356677789100 - 0.50555178847740 0.11086704810000 - 0.25201432185826 0.41596469300000 - 0.13508704830438 0.46216725170000 - 0.07396209594243 0.10812501960000 -# -Rb GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 0.92410953304813 0.00269543958200 - 0.33277229594435 0.01850157487000 - 0.12110152163286 -0.09588628125000 - 0.06953590340277 -0.52006735600000 - 0.02404815500939 1.08761949000000 - 0.01450627187628 0.31039643430000 - 2 1 1 6 1 - 3.41202422115679 0.00011632463870 - 0.31596390523648 -0.02920771322000 - 0.15198750709588 -0.13810512330000 - 0.04879771921952 0.57061348770000 - 0.03005943321386 0.47688081400000 - 0.01863585262630 0.06021665516000 -# -Rb GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9 - 2 - 1 0 0 6 1 - 0.92410953304813 0.00269543958200 - 0.33277229594435 0.01850157487000 - 0.12110152163286 -0.09588628125000 - 0.06953590340277 -0.52006735600000 - 0.02404815500939 1.08761949000000 - 0.01450627187628 0.31039643430000 - 2 1 1 6 1 - 3.41202422115679 0.00011632463870 - 0.31596390523648 -0.02920771322000 - 0.15198750709588 -0.13810512330000 - 0.04879771921952 0.57061348770000 - 0.03005943321386 0.47688081400000 - 0.01863585262630 0.06021665516000 -# -Sr GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2 - 3 - 1 0 0 6 1 - 3.00065180275034 0.00269543958200 - 1.08053618539912 0.01850157487000 - 0.39322557143722 -0.09588628125000 - 0.22578820631053 -0.52006735600000 - 0.07808613275933 1.08761949000000 - 0.04710293455491 0.31039643430000 - 2 1 1 6 1 - 2.01726007991543 0.00011632463870 - 0.18680446896466 -0.02920771322000 - 0.08985819291940 -0.13810512330000 - 0.02885023217657 0.57061348770000 - 0.01777176559041 0.47688081400000 - 0.01101790582995 0.06021665516000 - 3 2 2 6 1 - 4.89879078681494 -0.00047498428760 - 1.41823796982245 -0.00356677789100 - 0.23357304159691 0.11086704810000 - 0.11643466213363 0.41596469300000 - 0.06241238478818 0.46216725170000 - 0.03417167559467 0.10812501960000 -# -Sr GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10 - 3 - 1 0 0 6 1 - 3.00065180275034 0.00269543958200 - 1.08053618539912 0.01850157487000 - 0.39322557143722 -0.09588628125000 - 0.22578820631053 -0.52006735600000 - 0.07808613275933 1.08761949000000 - 0.04710293455491 0.31039643430000 - 2 1 1 6 1 - 2.01726007991543 0.00011632463870 - 0.18680446896466 -0.02920771322000 - 0.08985819291940 -0.13810512330000 - 0.02885023217657 0.57061348770000 - 0.01777176559041 0.47688081400000 - 0.01101790582995 0.06021665516000 - 3 2 2 6 1 - 4.89879078681494 -0.00047498428760 - 1.41823796982245 -0.00356677789100 - 0.23357304159691 0.11086704810000 - 0.11643466213363 0.41596469300000 - 0.06241238478818 0.46216725170000 - 0.03417167559467 0.10812501960000 -# -Y GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3 - 3 - 3 2 2 6 1 - 24.51512653180000 -0.00047498428760 - 7.09731948055000 -0.00356677789100 - 1.16887471181200 0.11086704810000 - 0.58267654184700 0.41596469300000 - 0.31233167057300 0.46216725170000 - 0.17100606812230 0.10812501960000 - 1 0 0 6 1 - 3.57867124482300 0.00269543958200 - 1.28868126989418 0.01850157487000 - 0.46897312242015 -0.09588628125000 - 0.26928208084759 -0.52006735600000 - 0.09312796562037 1.08761949000000 - 0.05617643382813 0.31039643430000 - 2 1 1 6 1 - 5.17255753666860 0.00011632463870 - 0.47899468861101 -0.02920771322000 - 0.23040988995141 -0.13810512330000 - 0.07397632430510 0.57061348770000 - 0.04556947364389 0.47688081400000 - 0.02825156379509 0.06021665516000 -# -Y GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 24.51512653180000 -0.00047498428760 - 7.09731948055000 -0.00356677789100 - 1.16887471181200 0.11086704810000 - 0.58267654184700 0.41596469300000 - 0.31233167057300 0.46216725170000 - 0.17100606812230 0.10812501960000 - 1 0 0 6 1 - 3.57867124482300 0.00269543958200 - 1.28868126989418 0.01850157487000 - 0.46897312242015 -0.09588628125000 - 0.26928208084759 -0.52006735600000 - 0.09312796562037 1.08761949000000 - 0.05617643382813 0.31039643430000 - 2 1 1 6 1 - 5.17255753666860 0.00011632463870 - 0.47899468861101 -0.02920771322000 - 0.23040988995141 -0.13810512330000 - 0.07397632430510 0.57061348770000 - 0.04556947364389 0.47688081400000 - 0.02825156379509 0.06021665516000 -# -Zr GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4 - 3 - 3 2 2 6 1 - 21.93617594135032 -0.00047498428760 - 6.35069326015372 -0.00356677789100 - 1.04591103368132 0.11086704810000 - 0.52137993749588 0.41596469300000 - 0.27947489762526 0.46216725170000 - 0.15301651380438 0.10812501960000 - 1 0 0 6 1 - 3.91344370899865 0.00269543958200 - 1.40923299838378 0.01850157487000 - 0.51284395521930 -0.09588628125000 - 0.29447249918906 -0.52006735600000 - 0.10183976852193 1.08761949000000 - 0.06143154721929 0.31039643430000 - 2 1 1 6 1 - 5.71667930252460 0.00011632463870 - 0.52938203258061 -0.02920771322000 - 0.25464761670501 -0.13810512330000 - 0.08175818616494 0.57061348770000 - 0.05036310663733 0.47688081400000 - 0.03122345742245 0.06021665516000 -# -Zr GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12 - 3 - 3 2 2 6 1 - 21.93617594135032 -0.00047498428760 - 6.35069326015372 -0.00356677789100 - 1.04591103368132 0.11086704810000 - 0.52137993749588 0.41596469300000 - 0.27947489762526 0.46216725170000 - 0.15301651380438 0.10812501960000 - 1 0 0 6 1 - 3.91344370899865 0.00269543958200 - 1.40923299838378 0.01850157487000 - 0.51284395521930 -0.09588628125000 - 0.29447249918906 -0.52006735600000 - 0.10183976852193 1.08761949000000 - 0.06143154721929 0.31039643430000 - 2 1 1 6 1 - 5.71667930252460 0.00011632463870 - 0.52938203258061 -0.02920771322000 - 0.25464761670501 -0.13810512330000 - 0.08175818616494 0.57061348770000 - 0.05036310663733 0.47688081400000 - 0.03122345742245 0.06021665516000 -# -Nb GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5 - 3 - 3 2 2 6 1 - 20.28716659482042 -0.00047498428760 - 5.87329225047284 -0.00356677789100 - 0.96728670668875 0.11086704810000 - 0.48218621511133 0.41596469300000 - 0.25846591595331 0.46216725170000 - 0.14151379509391 0.10812501960000 - 1 0 0 6 1 - 3.00571007153844 0.00269543958200 - 1.08235767046980 0.01850157487000 - 0.39388844096206 -0.09588628125000 - 0.22616882276049 -0.52006735600000 - 0.07821776437608 1.08761949000000 - 0.04718233707122 0.31039643430000 - 2 1 1 6 1 - 5.44121765856000 0.00011632463870 - 0.50387343969600 -0.02920771322000 - 0.24237726753600 -0.13810512330000 - 0.07781861859840 0.57061348770000 - 0.04793632993440 0.47688081400000 - 0.02971893627360 0.06021665516000 -# -Nb GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13 - 3 - 3 2 2 6 1 - 20.28716659482042 -0.00047498428760 - 5.87329225047284 -0.00356677789100 - 0.96728670668875 0.11086704810000 - 0.48218621511133 0.41596469300000 - 0.25846591595331 0.46216725170000 - 0.14151379509391 0.10812501960000 - 1 0 0 6 1 - 3.00571007153844 0.00269543958200 - 1.08235767046980 0.01850157487000 - 0.39388844096206 -0.09588628125000 - 0.22616882276049 -0.52006735600000 - 0.07821776437608 1.08761949000000 - 0.04718233707122 0.31039643430000 - 2 1 1 6 1 - 5.44121765856000 0.00011632463870 - 0.50387343969600 -0.02920771322000 - 0.24237726753600 -0.13810512330000 - 0.07781861859840 0.57061348770000 - 0.04793632993440 0.47688081400000 - 0.02971893627360 0.06021665516000 -# -Mo GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6 - 3 - 3 2 2 6 1 - 16.57562524920042 -0.00047498428760 - 4.79877221236634 -0.00356677789100 - 0.79032140262995 0.11086704810000 - 0.39397014682456 0.41596469300000 - 0.21117952290229 0.46216725170000 - 0.11562381686497 0.10812501960000 - 1 0 0 6 1 - 4.71204153685036 0.00269543958200 - 1.69680846774814 0.01850157487000 - 0.61749757978103 -0.09588628125000 - 0.35456410027015 -0.52006735600000 - 0.12262172527872 1.08761949000000 - 0.07396759061710 0.31039643430000 - 2 1 1 6 1 - 5.62410302986160 0.00011632463870 - 0.52080918586356 -0.02920771322000 - 0.25052383680596 -0.13810512330000 - 0.08043418883462 0.57061348770000 - 0.04954752324608 0.47688081400000 - 0.03071782274280 0.06021665516000 -# -Mo GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14 - 3 - 3 2 2 6 1 - 16.57562524920042 -0.00047498428760 - 4.79877221236634 -0.00356677789100 - 0.79032140262995 0.11086704810000 - 0.39397014682456 0.41596469300000 - 0.21117952290229 0.46216725170000 - 0.11562381686497 0.10812501960000 - 1 0 0 6 1 - 4.71204153685036 0.00269543958200 - 1.69680846774814 0.01850157487000 - 0.61749757978103 -0.09588628125000 - 0.35456410027015 -0.52006735600000 - 0.12262172527872 1.08761949000000 - 0.07396759061710 0.31039643430000 - 2 1 1 6 1 - 5.62410302986160 0.00011632463870 - 0.52080918586356 -0.02920771322000 - 0.25052383680596 -0.13810512330000 - 0.08043418883462 0.57061348770000 - 0.04954752324608 0.47688081400000 - 0.03071782274280 0.06021665516000 -# -Tc GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7 - 3 - 3 2 2 6 1 - 20.83789243399182 -0.00047498428760 - 6.03273165706629 -0.00356677789100 - 0.99354516820286 0.11086704810000 - 0.49527588964586 0.41596469300000 - 0.26548236439599 0.46216725170000 - 0.14535540122422 0.10812501960000 - 1 0 0 6 1 - 4.51372547458298 0.00269543958200 - 1.62539475649068 0.01850157487000 - 0.59150891063961 -0.09588628125000 - 0.33964153313294 -0.52006735600000 - 0.11746093509563 1.08761949000000 - 0.07085451082104 0.31039643430000 - 2 1 1 6 1 - 5.90409902187500 0.00011632463870 - 0.54673767328125 -0.02920771322000 - 0.26299616703125 -0.13810512330000 - 0.08443860525000 0.57061348770000 - 0.05201424689062 0.47688081400000 - 0.03224710967187 0.06021665516000 -# -Tc GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15 - 3 - 3 2 2 6 1 - 20.83789243399182 -0.00047498428760 - 6.03273165706629 -0.00356677789100 - 0.99354516820286 0.11086704810000 - 0.49527588964586 0.41596469300000 - 0.26548236439599 0.46216725170000 - 0.14535540122422 0.10812501960000 - 1 0 0 6 1 - 4.51372547458298 0.00269543958200 - 1.62539475649068 0.01850157487000 - 0.59150891063961 -0.09588628125000 - 0.33964153313294 -0.52006735600000 - 0.11746093509563 1.08761949000000 - 0.07085451082104 0.31039643430000 - 2 1 1 6 1 - 5.90409902187500 0.00011632463870 - 0.54673767328125 -0.02920771322000 - 0.26299616703125 -0.13810512330000 - 0.08443860525000 0.57061348770000 - 0.05201424689062 0.47688081400000 - 0.03224710967187 0.06021665516000 -# -Ru GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8 - 3 - 3 2 2 6 1 - 25.65105877898163 -0.00047498428760 - 7.42618068614277 -0.00356677789100 - 1.22303565919035 0.11086704810000 - 0.60967542650304 0.41596469300000 - 0.32680386250559 0.46216725170000 - 0.17892980072029 0.10812501960000 - 1 0 0 6 1 - 5.00330228180077 0.00269543958200 - 1.80169160481081 0.01850157487000 - 0.65566634456919 -0.09588628125000 - 0.37648041895489 -0.52006735600000 - 0.13020122023276 1.08761949000000 - 0.07853967585379 0.31039643430000 - 2 1 1 6 1 - 7.09209821066060 0.00011632463870 - 0.65675004094821 -0.02920771322000 - 0.31591520377661 -0.13810512330000 - 0.10142900364398 0.57061348770000 - 0.06248034559297 0.47688081400000 - 0.03873574409161 0.06021665516000 -# -Ru GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16 - 3 - 3 2 2 6 1 - 25.65105877898163 -0.00047498428760 - 7.42618068614277 -0.00356677789100 - 1.22303565919035 0.11086704810000 - 0.60967542650304 0.41596469300000 - 0.32680386250559 0.46216725170000 - 0.17892980072029 0.10812501960000 - 1 0 0 6 1 - 5.00330228180077 0.00269543958200 - 1.80169160481081 0.01850157487000 - 0.65566634456919 -0.09588628125000 - 0.37648041895489 -0.52006735600000 - 0.13020122023276 1.08761949000000 - 0.07853967585379 0.31039643430000 - 2 1 1 6 1 - 7.09209821066060 0.00011632463870 - 0.65675004094821 -0.02920771322000 - 0.31591520377661 -0.13810512330000 - 0.10142900364398 0.57061348770000 - 0.06248034559297 0.47688081400000 - 0.03873574409161 0.06021665516000 -# -Rh GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9 - 3 - 3 2 2 6 1 - 27.50799222183461 -0.00047498428760 - 7.96377733615189 -0.00356677789100 - 1.31157375178609 0.11086704810000 - 0.65381109741292 0.41596469300000 - 0.35046187314636 0.46216725170000 - 0.19188290077528 0.10812501960000 - 1 0 0 6 1 - 5.64051319200000 0.00269543958200 - 2.03115156600000 0.01850157487000 - 0.73917074320000 -0.09588628125000 - 0.42442823760000 -0.52006735600000 - 0.14678339604000 1.08761949000000 - 0.08854233720000 0.31039643430000 - 2 1 1 6 1 - 8.16522724887660 0.00011632463870 - 0.75612508044381 -0.02920771322000 - 0.36371738709621 -0.13810512330000 - 0.11677656453422 0.57061348770000 - 0.07193445510781 0.47688081400000 - 0.04459697874557 0.06021665516000 -# -Rh GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17 - 3 - 3 2 2 6 1 - 27.50799222183461 -0.00047498428760 - 7.96377733615189 -0.00356677789100 - 1.31157375178609 0.11086704810000 - 0.65381109741292 0.41596469300000 - 0.35046187314636 0.46216725170000 - 0.19188290077528 0.10812501960000 - 1 0 0 6 1 - 5.64051319200000 0.00269543958200 - 2.03115156600000 0.01850157487000 - 0.73917074320000 -0.09588628125000 - 0.42442823760000 -0.52006735600000 - 0.14678339604000 1.08761949000000 - 0.08854233720000 0.31039643430000 - 2 1 1 6 1 - 8.16522724887660 0.00011632463870 - 0.75612508044381 -0.02920771322000 - 0.36371738709621 -0.13810512330000 - 0.11677656453422 0.57061348770000 - 0.07193445510781 0.47688081400000 - 0.04459697874557 0.06021665516000 -# -Pd GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10 - 3 - 3 2 2 6 1 - 29.63878025684090 -0.00047498428760 - 8.58065701695452 -0.00356677789100 - 1.41316915848814 0.11086704810000 - 0.70445575560124 0.41596469300000 - 0.37760889136579 0.46216725170000 - 0.20674628250801 0.10812501960000 - 1 0 0 6 1 - 6.06105396216498 0.00269543958200 - 2.18258850352883 0.01850157487000 - 0.79428123103108 -0.09588628125000 - 0.45607241107223 -0.52006735600000 - 0.15772715245309 1.08761949000000 - 0.09514380437343 0.31039643430000 - 2 1 1 6 1 - 9.07814265603500 0.00011632463870 - 0.84066384643725 -0.02920771322000 - 0.40438290642725 -0.13810512330000 - 0.12983279943240 0.57061348770000 - 0.07997710601903 0.47688081400000 - 0.04958315583148 0.06021665516000 -# -Pd GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18 - 3 - 3 2 2 6 1 - 29.63878025684090 -0.00047498428760 - 8.58065701695452 -0.00356677789100 - 1.41316915848814 0.11086704810000 - 0.70445575560124 0.41596469300000 - 0.37760889136579 0.46216725170000 - 0.20674628250801 0.10812501960000 - 1 0 0 6 1 - 6.06105396216498 0.00269543958200 - 2.18258850352883 0.01850157487000 - 0.79428123103108 -0.09588628125000 - 0.45607241107223 -0.52006735600000 - 0.15772715245309 1.08761949000000 - 0.09514380437343 0.31039643430000 - 2 1 1 6 1 - 9.07814265603500 0.00011632463870 - 0.84066384643725 -0.02920771322000 - 0.40438290642725 -0.13810512330000 - 0.12983279943240 0.57061348770000 - 0.07997710601903 0.47688081400000 - 0.04958315583148 0.06021665516000 -# -Ag GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1 - 3 - 3 2 2 6 1 - 34.29425160288705 -0.00047498428760 - 9.92845211940181 -0.00356677789100 - 1.63514079387416 0.11086704810000 - 0.81510719119809 0.41596469300000 - 0.43692129756240 0.46216725170000 - 0.23922067537361 0.10812501960000 - 1 0 0 6 1 - 5.61169886052686 0.00269543958200 - 2.02077551110877 0.01850157487000 - 0.73539471962115 -0.09588628125000 - 0.42226006326755 -0.52006735600000 - 0.14603355905101 1.08761949000000 - 0.08809002228349 0.31039643430000 - 2 1 1 6 1 - 9.91661918272560 0.00011632463870 - 0.91830934384596 -0.02920771322000 - 0.44173257008436 -0.13810512330000 - 0.14182443239558 0.57061348770000 - 0.08736396130544 0.47688081400000 - 0.05416276135864 0.06021665516000 -# -Ag GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 34.29425160288705 -0.00047498428760 - 9.92845211940181 -0.00356677789100 - 1.63514079387416 0.11086704810000 - 0.81510719119809 0.41596469300000 - 0.43692129756240 0.46216725170000 - 0.23922067537361 0.10812501960000 - 1 0 0 6 1 - 5.61169886052686 0.00269543958200 - 2.02077551110877 0.01850157487000 - 0.73539471962115 -0.09588628125000 - 0.42226006326755 -0.52006735600000 - 0.14603355905101 1.08761949000000 - 0.08809002228349 0.31039643430000 - 2 1 1 6 1 - 9.91661918272560 0.00011632463870 - 0.91830934384596 -0.02920771322000 - 0.44173257008436 -0.13810512330000 - 0.14182443239558 0.57061348770000 - 0.08736396130544 0.47688081400000 - 0.05416276135864 0.06021665516000 -# -Ag GFN1-GTH-q19 GFN1-xTB-GTH-q19 GFN1-xTB-STO6G-GTH-q19 GFN1-UZH-q19 GFN1-xTB-UZH-q19 GFN1-xTB-STO6G-UZH-q19 GFN1-q19 GFN1-xTB-q19 GFN1-xTB-STO6G-q19 - 3 - 3 2 2 6 1 - 34.29425160288705 -0.00047498428760 - 9.92845211940181 -0.00356677789100 - 1.63514079387416 0.11086704810000 - 0.81510719119809 0.41596469300000 - 0.43692129756240 0.46216725170000 - 0.23922067537361 0.10812501960000 - 1 0 0 6 1 - 5.61169886052686 0.00269543958200 - 2.02077551110877 0.01850157487000 - 0.73539471962115 -0.09588628125000 - 0.42226006326755 -0.52006735600000 - 0.14603355905101 1.08761949000000 - 0.08809002228349 0.31039643430000 - 2 1 1 6 1 - 9.91661918272560 0.00011632463870 - 0.91830934384596 -0.02920771322000 - 0.44173257008436 -0.13810512330000 - 0.14182443239558 0.57061348770000 - 0.08736396130544 0.47688081400000 - 0.05416276135864 0.06021665516000 -# -Cd GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2 - 2 - 1 0 0 6 1 - 5.53115992582559 0.00269543958200 - 1.99177340123435 0.01850157487000 - 0.72484035653516 -0.09588628125000 - 0.41619979943164 -0.52006735600000 - 0.14393768976634 1.08761949000000 - 0.08682575691059 0.31039643430000 - 2 1 1 6 1 - 5.36719849283995 0.00011632463870 - 0.49701903798389 -0.02920771322000 - 0.23908010791874 -0.13810512330000 - 0.07676001929442 0.57061348770000 - 0.04728423193500 0.47688081400000 - 0.02931465712009 0.06021665516000 -# -Cd GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12 - 2 - 1 0 0 6 1 - 5.53115992582559 0.00269543958200 - 1.99177340123435 0.01850157487000 - 0.72484035653516 -0.09588628125000 - 0.41619979943164 -0.52006735600000 - 0.14393768976634 1.08761949000000 - 0.08682575691059 0.31039643430000 - 2 1 1 6 1 - 5.36719849283995 0.00011632463870 - 0.49701903798389 -0.02920771322000 - 0.23908010791874 -0.13810512330000 - 0.07676001929442 0.57061348770000 - 0.04728423193500 0.47688081400000 - 0.02931465712009 0.06021665516000 -# -Cd GFN1-GTH-q20 GFN1-xTB-GTH-q20 GFN1-xTB-STO6G-GTH-q20 GFN1-UZH-q20 GFN1-xTB-UZH-q20 GFN1-xTB-STO6G-UZH-q20 GFN1-q20 GFN1-xTB-q20 GFN1-xTB-STO6G-q20 - 2 - 1 0 0 6 1 - 5.53115992582559 0.00269543958200 - 1.99177340123435 0.01850157487000 - 0.72484035653516 -0.09588628125000 - 0.41619979943164 -0.52006735600000 - 0.14393768976634 1.08761949000000 - 0.08682575691059 0.31039643430000 - 2 1 1 6 1 - 5.36719849283995 0.00011632463870 - 0.49701903798389 -0.02920771322000 - 0.23908010791874 -0.13810512330000 - 0.07676001929442 0.57061348770000 - 0.04728423193500 0.47688081400000 - 0.02931465712009 0.06021665516000 -# -In GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3 - 3 - 1 0 0 6 1 - 6.98792696773482 0.00269543958200 - 2.51635592728319 0.01850157487000 - 0.91574489666895 -0.09588628125000 - 0.52581625579739 -0.52006735600000 - 0.18184722146531 1.08761949000000 - 0.10969345604646 0.31039643430000 - 2 1 1 6 1 - 9.98930235409166 0.00011632463870 - 0.92504002838430 -0.02920771322000 - 0.44497021826846 -0.13810512330000 - 0.14286392471991 0.57061348770000 - 0.08800428939043 0.47688081400000 - 0.05455974355518 0.06021665516000 - 3 2 2 6 1 - 0.38781162917295 -0.00409737701900 - 0.14996425789582 -0.02508271857000 - 0.04046856459082 0.26484585550000 - 0.02406238751771 0.50974370540000 - 0.01491009408224 0.26544834670000 - 0.00926923869461 0.02623132212000 -# -In GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13 - 3 - 1 0 0 6 1 - 6.98792696773482 0.00269543958200 - 2.51635592728319 0.01850157487000 - 0.91574489666895 -0.09588628125000 - 0.52581625579739 -0.52006735600000 - 0.18184722146531 1.08761949000000 - 0.10969345604646 0.31039643430000 - 2 1 1 6 1 - 9.98930235409166 0.00011632463870 - 0.92504002838430 -0.02920771322000 - 0.44497021826846 -0.13810512330000 - 0.14286392471991 0.57061348770000 - 0.08800428939043 0.47688081400000 - 0.05455974355518 0.06021665516000 - 3 2 2 6 1 - 0.38781162917295 -0.00409737701900 - 0.14996425789582 -0.02508271857000 - 0.04046856459082 0.26484585550000 - 0.02406238751771 0.50974370540000 - 0.01491009408224 0.26544834670000 - 0.00926923869461 0.02623132212000 -# -In GFN1-GTH-q21 GFN1-xTB-GTH-q21 GFN1-xTB-STO6G-GTH-q21 GFN1-UZH-q21 GFN1-xTB-UZH-q21 GFN1-xTB-STO6G-UZH-q21 GFN1-q21 GFN1-xTB-q21 GFN1-xTB-STO6G-q21 - 3 - 1 0 0 6 1 - 6.98792696773482 0.00269543958200 - 2.51635592728319 0.01850157487000 - 0.91574489666895 -0.09588628125000 - 0.52581625579739 -0.52006735600000 - 0.18184722146531 1.08761949000000 - 0.10969345604646 0.31039643430000 - 2 1 1 6 1 - 9.98930235409166 0.00011632463870 - 0.92504002838430 -0.02920771322000 - 0.44497021826846 -0.13810512330000 - 0.14286392471991 0.57061348770000 - 0.08800428939043 0.47688081400000 - 0.05455974355518 0.06021665516000 - 3 2 2 6 1 - 0.38781162917295 -0.00409737701900 - 0.14996425789582 -0.02508271857000 - 0.04046856459082 0.26484585550000 - 0.02406238751771 0.50974370540000 - 0.01491009408224 0.26544834670000 - 0.00926923869461 0.02623132212000 -# -Sn GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4 - 3 - 1 0 0 6 1 - 8.63132218707010 0.00269543958200 - 3.10814335152750 0.01850157487000 - 1.13110644699211 -0.09588628125000 - 0.64947580819627 -0.52006735600000 - 0.22461338885449 1.08761949000000 - 0.13549076361586 0.31039643430000 - 2 1 1 6 1 - 13.55130723525766 0.00011632463870 - 1.25489260262631 -0.02920771322000 - 0.60363856499205 -0.13810512330000 - 0.19380662113218 0.57061348770000 - 0.11938503023304 0.47688081400000 - 0.07401476313211 0.06021665516000 - 3 2 2 6 1 - 2.11225869325294 -0.00409737701900 - 0.81679682502871 -0.02508271857000 - 0.22041648813553 0.26484585550000 - 0.13105844021001 0.50974370540000 - 0.08120946736332 0.26544834670000 - 0.05048592806326 0.02623132212000 -# -Sn GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14 - 3 - 1 0 0 6 1 - 8.63132218707010 0.00269543958200 - 3.10814335152750 0.01850157487000 - 1.13110644699211 -0.09588628125000 - 0.64947580819627 -0.52006735600000 - 0.22461338885449 1.08761949000000 - 0.13549076361586 0.31039643430000 - 2 1 1 6 1 - 13.55130723525766 0.00011632463870 - 1.25489260262631 -0.02920771322000 - 0.60363856499205 -0.13810512330000 - 0.19380662113218 0.57061348770000 - 0.11938503023304 0.47688081400000 - 0.07401476313211 0.06021665516000 - 3 2 2 6 1 - 2.11225869325294 -0.00409737701900 - 0.81679682502871 -0.02508271857000 - 0.22041648813553 0.26484585550000 - 0.13105844021001 0.50974370540000 - 0.08120946736332 0.26544834670000 - 0.05048592806326 0.02623132212000 -# -Sn GFN1-GTH-q22 GFN1-xTB-GTH-q22 GFN1-xTB-STO6G-GTH-q22 GFN1-UZH-q22 GFN1-xTB-UZH-q22 GFN1-xTB-STO6G-UZH-q22 GFN1-q22 GFN1-xTB-q22 GFN1-xTB-STO6G-q22 - 3 - 1 0 0 6 1 - 8.63132218707010 0.00269543958200 - 3.10814335152750 0.01850157487000 - 1.13110644699211 -0.09588628125000 - 0.64947580819627 -0.52006735600000 - 0.22461338885449 1.08761949000000 - 0.13549076361586 0.31039643430000 - 2 1 1 6 1 - 13.55130723525766 0.00011632463870 - 1.25489260262631 -0.02920771322000 - 0.60363856499205 -0.13810512330000 - 0.19380662113218 0.57061348770000 - 0.11938503023304 0.47688081400000 - 0.07401476313211 0.06021665516000 - 3 2 2 6 1 - 2.11225869325294 -0.00409737701900 - 0.81679682502871 -0.02508271857000 - 0.22041648813553 0.26484585550000 - 0.13105844021001 0.50974370540000 - 0.08120946736332 0.26544834670000 - 0.05048592806326 0.02623132212000 -# -Sb GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5 - 3 - 1 0 0 6 1 - 10.75492878916799 0.00269543958200 - 3.87285513015374 0.01850157487000 - 1.40939812310475 -0.09588628125000 - 0.80926953206567 -0.52006735600000 - 0.27987612440681 1.08761949000000 - 0.16882622183441 0.31039643430000 - 2 1 1 6 1 - 16.29096694503978 0.00011632463870 - 1.50859349242489 -0.02920771322000 - 0.72567581402414 -0.13810512330000 - 0.23298839025504 0.57061348770000 - 0.14352103066476 0.47688081400000 - 0.08897828369599 0.06021665516000 - 3 2 2 6 1 - 1.01192746443388 -0.00409737701900 - 0.39130582951279 -0.02508271857000 - 0.10559572966648 0.26484585550000 - 0.06278664422971 0.50974370540000 - 0.03890531527198 0.26544834670000 - 0.02418647741294 0.02623132212000 -# -Sb GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15 - 3 - 1 0 0 6 1 - 10.75492878916799 0.00269543958200 - 3.87285513015374 0.01850157487000 - 1.40939812310475 -0.09588628125000 - 0.80926953206567 -0.52006735600000 - 0.27987612440681 1.08761949000000 - 0.16882622183441 0.31039643430000 - 2 1 1 6 1 - 16.29096694503978 0.00011632463870 - 1.50859349242489 -0.02920771322000 - 0.72567581402414 -0.13810512330000 - 0.23298839025504 0.57061348770000 - 0.14352103066476 0.47688081400000 - 0.08897828369599 0.06021665516000 - 3 2 2 6 1 - 1.01192746443388 -0.00409737701900 - 0.39130582951279 -0.02508271857000 - 0.10559572966648 0.26484585550000 - 0.06278664422971 0.50974370540000 - 0.03890531527198 0.26544834670000 - 0.02418647741294 0.02623132212000 -# -Sb GFN1-GTH-q23 GFN1-xTB-GTH-q23 GFN1-xTB-STO6G-GTH-q23 GFN1-UZH-q23 GFN1-xTB-UZH-q23 GFN1-xTB-STO6G-UZH-q23 GFN1-q23 GFN1-xTB-q23 GFN1-xTB-STO6G-q23 - 3 - 1 0 0 6 1 - 10.75492878916799 0.00269543958200 - 3.87285513015374 0.01850157487000 - 1.40939812310475 -0.09588628125000 - 0.80926953206567 -0.52006735600000 - 0.27987612440681 1.08761949000000 - 0.16882622183441 0.31039643430000 - 2 1 1 6 1 - 16.29096694503978 0.00011632463870 - 1.50859349242489 -0.02920771322000 - 0.72567581402414 -0.13810512330000 - 0.23298839025504 0.57061348770000 - 0.14352103066476 0.47688081400000 - 0.08897828369599 0.06021665516000 - 3 2 2 6 1 - 1.01192746443388 -0.00409737701900 - 0.39130582951279 -0.02508271857000 - 0.10559572966648 0.26484585550000 - 0.06278664422971 0.50974370540000 - 0.03890531527198 0.26544834670000 - 0.02418647741294 0.02623132212000 -# -Te GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6 - 3 - 1 0 0 6 1 - 11.70384502456270 0.00269543958200 - 4.21456033177590 0.01850157487000 - 1.53375048167135 -0.09588628125000 - 0.88067205018934 -0.52006735600000 - 0.30456982564419 1.08761949000000 - 0.18372189859801 0.31039643430000 - 2 1 1 6 1 - 19.21205969527124 0.00011632463870 - 1.77909563810081 -0.02920771322000 - 0.85579493872162 -0.13810512330000 - 0.27476495882572 0.57061348770000 - 0.16925542958626 0.47688081400000 - 0.10493275836340 0.06021665516000 - 3 2 2 6 1 - 2.62318346598167 -0.00409737701900 - 1.01436814218146 -0.02508271857000 - 0.27373204293289 0.26484585550000 - 0.16275957795056 0.50974370540000 - 0.10085286084943 0.26544834670000 - 0.06269774255555 0.02623132212000 -# -Te GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16 - 3 - 1 0 0 6 1 - 11.70384502456270 0.00269543958200 - 4.21456033177590 0.01850157487000 - 1.53375048167135 -0.09588628125000 - 0.88067205018934 -0.52006735600000 - 0.30456982564419 1.08761949000000 - 0.18372189859801 0.31039643430000 - 2 1 1 6 1 - 19.21205969527124 0.00011632463870 - 1.77909563810081 -0.02920771322000 - 0.85579493872162 -0.13810512330000 - 0.27476495882572 0.57061348770000 - 0.16925542958626 0.47688081400000 - 0.10493275836340 0.06021665516000 - 3 2 2 6 1 - 2.62318346598167 -0.00409737701900 - 1.01436814218146 -0.02508271857000 - 0.27373204293289 0.26484585550000 - 0.16275957795056 0.50974370540000 - 0.10085286084943 0.26544834670000 - 0.06269774255555 0.02623132212000 -# -Te GFN1-GTH-q24 GFN1-xTB-GTH-q24 GFN1-xTB-STO6G-GTH-q24 GFN1-UZH-q24 GFN1-xTB-UZH-q24 GFN1-xTB-STO6G-UZH-q24 GFN1-q24 GFN1-xTB-q24 GFN1-xTB-STO6G-q24 - 3 - 1 0 0 6 1 - 11.70384502456270 0.00269543958200 - 4.21456033177590 0.01850157487000 - 1.53375048167135 -0.09588628125000 - 0.88067205018934 -0.52006735600000 - 0.30456982564419 1.08761949000000 - 0.18372189859801 0.31039643430000 - 2 1 1 6 1 - 19.21205969527124 0.00011632463870 - 1.77909563810081 -0.02920771322000 - 0.85579493872162 -0.13810512330000 - 0.27476495882572 0.57061348770000 - 0.16925542958626 0.47688081400000 - 0.10493275836340 0.06021665516000 - 3 2 2 6 1 - 2.62318346598167 -0.00409737701900 - 1.01436814218146 -0.02508271857000 - 0.27373204293289 0.26484585550000 - 0.16275957795056 0.50974370540000 - 0.10085286084943 0.26544834670000 - 0.06269774255555 0.02623132212000 -# -I GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7 - 3 - 1 0 0 6 1 - 13.70583637918505 0.00269543958200 - 4.93547840015786 0.01850157487000 - 1.79610487871009 -0.09588628125000 - 1.03131466610201 -0.52006735600000 - 0.35666776068509 1.08761949000000 - 0.21514829324662 0.31039643430000 - 2 1 1 6 1 - 19.09860127336910 0.00011632463870 - 1.76858904033287 -0.02920771322000 - 0.85074097028933 -0.13810512330000 - 0.27314231143044 0.57061348770000 - 0.16825587752137 0.47688081400000 - 0.10431306920157 0.06021665516000 - 3 2 2 6 1 - 2.95974698628373 -0.00409737701900 - 1.14451508662597 -0.02508271857000 - 0.30885281171773 0.26484585550000 - 0.18364219528492 0.50974370540000 - 0.11379263205499 0.26544834670000 - 0.07074207998872 0.02623132212000 -# -I GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17 - 3 - 1 0 0 6 1 - 13.70583637918505 0.00269543958200 - 4.93547840015786 0.01850157487000 - 1.79610487871009 -0.09588628125000 - 1.03131466610201 -0.52006735600000 - 0.35666776068509 1.08761949000000 - 0.21514829324662 0.31039643430000 - 2 1 1 6 1 - 19.09860127336910 0.00011632463870 - 1.76858904033287 -0.02920771322000 - 0.85074097028933 -0.13810512330000 - 0.27314231143044 0.57061348770000 - 0.16825587752137 0.47688081400000 - 0.10431306920157 0.06021665516000 - 3 2 2 6 1 - 2.95974698628373 -0.00409737701900 - 1.14451508662597 -0.02508271857000 - 0.30885281171773 0.26484585550000 - 0.18364219528492 0.50974370540000 - 0.11379263205499 0.26544834670000 - 0.07074207998872 0.02623132212000 -# -I GFN1-GTH-q25 GFN1-xTB-GTH-q25 GFN1-xTB-STO6G-GTH-q25 GFN1-UZH-q25 GFN1-xTB-UZH-q25 GFN1-xTB-STO6G-UZH-q25 GFN1-q25 GFN1-xTB-q25 GFN1-xTB-STO6G-q25 - 3 - 1 0 0 6 1 - 13.70583637918505 0.00269543958200 - 4.93547840015786 0.01850157487000 - 1.79610487871009 -0.09588628125000 - 1.03131466610201 -0.52006735600000 - 0.35666776068509 1.08761949000000 - 0.21514829324662 0.31039643430000 - 2 1 1 6 1 - 19.09860127336910 0.00011632463870 - 1.76858904033287 -0.02920771322000 - 0.85074097028933 -0.13810512330000 - 0.27314231143044 0.57061348770000 - 0.16825587752137 0.47688081400000 - 0.10431306920157 0.06021665516000 - 3 2 2 6 1 - 2.95974698628373 -0.00409737701900 - 1.14451508662597 -0.02508271857000 - 0.30885281171773 0.26484585550000 - 0.18364219528492 0.50974370540000 - 0.11379263205499 0.26544834670000 - 0.07074207998872 0.02623132212000 -# -Xe GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8 - 3 - 1 0 0 6 1 - 13.80185974770514 0.00269543958200 - 4.97005646224250 0.01850157487000 - 1.80868842603238 -0.09588628125000 - 1.03854007763499 -0.52006735600000 - 0.35916658227292 1.08761949000000 - 0.21665562656633 0.31039643430000 - 2 1 1 6 1 - 20.27814442591070 0.00011632463870 - 1.87781835311472 -0.02920771322000 - 0.90328333565567 -0.13810512330000 - 0.29001177419924 0.57061348770000 - 0.17864747978399 0.47688081400000 - 0.11075551829698 0.06021665516000 - 3 2 2 6 1 - 3.14561894114540 -0.00409737701900 - 1.21639057378947 -0.02508271857000 - 0.32824875202767 0.26484585550000 - 0.19517491547718 0.50974370540000 - 0.12093880335508 0.26544834670000 - 0.07518467888634 0.02623132212000 -# -Xe GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18 - 3 - 1 0 0 6 1 - 13.80185974770514 0.00269543958200 - 4.97005646224250 0.01850157487000 - 1.80868842603238 -0.09588628125000 - 1.03854007763499 -0.52006735600000 - 0.35916658227292 1.08761949000000 - 0.21665562656633 0.31039643430000 - 2 1 1 6 1 - 20.27814442591070 0.00011632463870 - 1.87781835311472 -0.02920771322000 - 0.90328333565567 -0.13810512330000 - 0.29001177419924 0.57061348770000 - 0.17864747978399 0.47688081400000 - 0.11075551829698 0.06021665516000 - 3 2 2 6 1 - 3.14561894114540 -0.00409737701900 - 1.21639057378947 -0.02508271857000 - 0.32824875202767 0.26484585550000 - 0.19517491547718 0.50974370540000 - 0.12093880335508 0.26544834670000 - 0.07518467888634 0.02623132212000 -# -Xe GFN1-GTH-q26 GFN1-xTB-GTH-q26 GFN1-xTB-STO6G-GTH-q26 GFN1-UZH-q26 GFN1-xTB-UZH-q26 GFN1-xTB-STO6G-UZH-q26 GFN1-q26 GFN1-xTB-q26 GFN1-xTB-STO6G-q26 - 3 - 1 0 0 6 1 - 13.80185974770514 0.00269543958200 - 4.97005646224250 0.01850157487000 - 1.80868842603238 -0.09588628125000 - 1.03854007763499 -0.52006735600000 - 0.35916658227292 1.08761949000000 - 0.21665562656633 0.31039643430000 - 2 1 1 6 1 - 20.27814442591070 0.00011632463870 - 1.87781835311472 -0.02920771322000 - 0.90328333565567 -0.13810512330000 - 0.29001177419924 0.57061348770000 - 0.17864747978399 0.47688081400000 - 0.11075551829698 0.06021665516000 - 3 2 2 6 1 - 3.14561894114540 -0.00409737701900 - 1.21639057378947 -0.02508271857000 - 0.32824875202767 0.26484585550000 - 0.19517491547718 0.50974370540000 - 0.12093880335508 0.26544834670000 - 0.07518467888634 0.02623132212000 -# -Cs GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 0.85765150241921 0.00269543958200 - 0.30884072653030 0.01850157487000 - 0.11239241481590 -0.09588628125000 - 0.06453517672170 -0.52006735600000 - 0.02231871389335 1.08761949000000 - 0.01346304244709 0.31039643430000 - 2 1 1 6 1 - 2.48162844583901 0.00011632463870 - 0.22980640355109 -0.02920771322000 - 0.11054333046130 -0.13810512330000 - 0.03549148548136 0.57061348770000 - 0.02186278282163 0.47688081400000 - 0.01355420096467 0.06021665516000 -# -Cs GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9 - 2 - 1 0 0 6 1 - 0.85765150241921 0.00269543958200 - 0.30884072653030 0.01850157487000 - 0.11239241481590 -0.09588628125000 - 0.06453517672170 -0.52006735600000 - 0.02231871389335 1.08761949000000 - 0.01346304244709 0.31039643430000 - 2 1 1 6 1 - 2.48162844583901 0.00011632463870 - 0.22980640355109 -0.02920771322000 - 0.11054333046130 -0.13810512330000 - 0.03549148548136 0.57061348770000 - 0.02186278282163 0.47688081400000 - 0.01355420096467 0.06021665516000 -# -Ba GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2 - 3 - 1 0 0 6 1 - 2.71308578618912 0.00269543958200 - 0.97698352184093 0.01850157487000 - 0.35554098867938 -0.09588628125000 - 0.20414990258742 -0.52006735600000 - 0.07060278593258 1.08761949000000 - 0.04258884756692 0.31039643430000 - 2 1 1 6 1 - 1.07208819737848 0.00011632463870 - 0.09927865444250 -0.02920771322000 - 0.04775581940366 -0.13810512330000 - 0.01533267510525 0.57061348770000 - 0.00944493985964 0.47688081400000 - 0.00585554977156 0.06021665516000 - 3 2 2 6 1 - 3.37519610344563 -0.00047498428760 - 0.97714547891841 -0.00356677789100 - 0.16092845238251 0.11086704810000 - 0.08022180065276 0.41596469300000 - 0.04300123175515 0.46216725170000 - 0.02354379097506 0.10812501960000 -# -Ba GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10 - 3 - 1 0 0 6 1 - 2.71308578618912 0.00269543958200 - 0.97698352184093 0.01850157487000 - 0.35554098867938 -0.09588628125000 - 0.20414990258742 -0.52006735600000 - 0.07060278593258 1.08761949000000 - 0.04258884756692 0.31039643430000 - 2 1 1 6 1 - 1.07208819737848 0.00011632463870 - 0.09927865444250 -0.02920771322000 - 0.04775581940366 -0.13810512330000 - 0.01533267510525 0.57061348770000 - 0.00944493985964 0.47688081400000 - 0.00585554977156 0.06021665516000 - 3 2 2 6 1 - 3.37519610344563 -0.00047498428760 - 0.97714547891841 -0.00356677789100 - 0.16092845238251 0.11086704810000 - 0.08022180065276 0.41596469300000 - 0.04300123175515 0.46216725170000 - 0.02354379097506 0.10812501960000 -# -La GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 7.93846838520000 -0.00409737701900 - 3.06975456810000 -0.02508271857000 - 0.82838779560000 0.26484585550000 - 0.49255485966000 0.50974370540000 - 0.30520825470000 0.26544834670000 - 0.18974046366000 0.02623132212000 - 1 0 0 6 1 - 0.04094124718376 0.30196096126945 - 0.06424043878179 1.30476826651687 - 0.16380253241486 -0.84237061150133 - 0.30565998637877 -0.08693662797569 - 0.48857574845712 0.08040482815742 - 1.05289035995793 0.01125817732456 - 2 1 1 6 1 - 0.03347908871803 0.08818658740224 - 0.05154689164229 0.58260237820929 - 0.07742131554476 0.54658006457823 - 0.15992489258996 -0.20802232268177 - 0.26034270633595 -0.11173787974342 - 1.20851829336184 0.00283906105737 -# -Ce GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12 - 3 - 3 2 2 6 1 - 7.93846838520000 -0.00409737701900 - 3.06975456810000 -0.02508271857000 - 0.82838779560000 0.26484585550000 - 0.49255485966000 0.50974370540000 - 0.30520825470000 0.26544834670000 - 0.18974046366000 0.02623132212000 - 1 0 0 6 1 - 0.04434476895076 0.30196096126945 - 0.06958086553367 1.30476826651687 - 0.17741974055856 -0.84237061150133 - 0.33107006761719 -0.08693662797569 - 0.52919195604940 0.08040482815742 - 1.14041908721673 0.01125817732456 - 2 1 1 6 1 - 0.03502714667813 0.08818658740224 - 0.05393039665934 0.58260237820929 - 0.08100124225126 0.54658006457823 - 0.16731974748214 -0.20802232268177 - 0.27238083563786 -0.11173787974342 - 1.26439963409142 0.00283906105737 -# -Ce GFN1-GTH-q30 GFN1-xTB-GTH-q30 GFN1-xTB-STO6G-GTH-q30 GFN1-UZH-q30 GFN1-xTB-UZH-q30 GFN1-xTB-STO6G-UZH-q30 GFN1-q30 GFN1-xTB-q30 GFN1-xTB-STO6G-q30 - 3 - 3 2 2 6 1 - 7.93846838520000 -0.00409737701900 - 3.06975456810000 -0.02508271857000 - 0.82838779560000 0.26484585550000 - 0.49255485966000 0.50974370540000 - 0.30520825470000 0.26544834670000 - 0.18974046366000 0.02623132212000 - 1 0 0 6 1 - 0.04434476895076 0.30196096126945 - 0.06958086553367 1.30476826651687 - 0.17741974055856 -0.84237061150133 - 0.33107006761719 -0.08693662797569 - 0.52919195604940 0.08040482815742 - 1.14041908721673 0.01125817732456 - 2 1 1 6 1 - 0.03502714667813 0.08818658740224 - 0.05393039665934 0.58260237820929 - 0.08100124225126 0.54658006457823 - 0.16731974748214 -0.20802232268177 - 0.27238083563786 -0.11173787974342 - 1.26439963409142 0.00283906105737 -# -Pr GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13 - 3 - 3 2 2 6 1 - 7.89780682883206 -0.00409737701900 - 3.05403100628054 -0.02508271857000 - 0.82414471804261 0.26484585550000 - 0.49003194891468 0.50974370540000 - 0.30364495028783 0.26544834670000 - 0.18876859576508 0.02623132212000 - 1 0 0 6 1 - 0.04580417630421 0.30196096126945 - 0.07187080478067 1.30476826651687 - 0.18325870826874 -0.84237061150133 - 0.34196574037908 -0.08693662797569 - 0.54660791401516 0.08040482815742 - 1.17795081962361 0.01125817732456 - 2 1 1 6 1 - 0.03526910003428 0.08818658740224 - 0.05430292601749 0.58260237820929 - 0.08156076605702 0.54658006457823 - 0.16847552459481 -0.20802232268177 - 0.27426233223642 -0.11173787974342 - 1.27313359514704 0.00283906105737 -# -Nd GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14 - 3 - 3 2 2 6 1 - 7.85724967611139 -0.00409737701900 - 3.03834781667868 -0.02508271857000 - 0.81991253511917 0.26484585550000 - 0.48751551605923 0.50974370540000 - 0.30208565985587 0.26544834670000 - 0.18779922326291 0.02623132212000 - 1 0 0 6 1 - 0.04728727028058 0.30196096126945 - 0.07419791043451 1.30476826651687 - 0.18919244419155 -0.84237061150133 - 0.35303825320658 -0.08693662797569 - 0.56430653824821 0.08040482815742 - 1.21609170340334 0.01125817732456 - 2 1 1 6 1 - 0.03551188617457 0.08818658740224 - 0.05467673759197 0.58260237820929 - 0.08212221569909 0.54658006457823 - 0.16963527980008 -0.20802232268177 - 0.27615030479616 -0.11173787974342 - 1.28189761779978 0.00283906105737 -# -Pm GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15 - 3 - 3 2 2 6 1 - 7.81680217863734 -0.00409737701900 - 3.02270703005407 -0.02508271857000 - 0.81569179483978 0.26484585550000 - 0.48500588693743 0.50974370540000 - 0.30053058531100 0.26544834670000 - 0.18683247167404 0.02623132212000 - 1 0 0 6 1 - 0.04879393390279 0.30196096126945 - 0.07656199894780 1.30476826651687 - 0.19522048031137 -0.84237061150133 - 0.36428673276981 -0.08693662797569 - 0.58228643279285 0.08040482815742 - 1.25483873024390 0.01125817732456 - 2 1 1 6 1 - 0.03575550509901 0.08818658740224 - 0.05505183138278 0.58260237820929 - 0.08268559117746 0.54658006457823 - 0.17079901309797 -0.20802232268177 - 0.27804475331707 -0.11173787974342 - 1.29069170204966 0.00283906105737 -# -Sm GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16 - 3 - 3 2 2 6 1 - 7.77645381963992 -0.00409737701900 - 3.00710457963951 -0.02508271857000 - 0.81148139976808 0.26484585550000 - 0.48250240901964 0.50974370540000 - 0.29897932231768 0.26544834670000 - 0.18586808963300 0.02623132212000 - 1 0 0 6 1 - 0.05032428601161 0.30196096126945 - 0.07896325679225 1.30476826651687 - 0.20134329210035 -0.84237061150133 - 0.37571206631277 -0.08693662797569 - 0.60054901584554 0.08040482815742 - 1.29419495638657 0.01125817732456 - 2 1 1 6 1 - 0.03599995680760 0.08818658740224 - 0.05542820738992 0.58260237820929 - 0.08325089249212 0.54658006457823 - 0.17196672448846 -0.20802232268177 - 0.27994567779917 -0.11173787974342 - 1.29951584789667 0.00283906105737 -# -Eu GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17 - 3 - 3 2 2 6 1 - 7.73620986428976 -0.00409737701900 - 2.99154250144255 -0.02508271857000 - 0.80728189933032 0.26484585550000 - 0.48000540899169 0.50974370540000 - 0.29743207330457 0.26544834670000 - 0.18490620298470 0.02623132212000 - 1 0 0 6 1 - 0.05187820590256 0.30196096126945 - 0.08140149457183 1.30476826651687 - 0.20756039662979 -0.84237061150133 - 0.38731335267732 -0.08693662797569 - 0.61909284696906 0.08040482815742 - 1.33415727766081 0.01125817732456 - 2 1 1 6 1 - 0.03624524130034 0.08818658740224 - 0.05580586561339 0.58260237820929 - 0.08381811964309 0.54658006457823 - 0.17313841397157 -0.20802232268177 - 0.28185307824245 -0.11173787974342 - 1.30837005534082 0.00283906105737 -# -Gd GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18 - 3 - 3 2 2 6 1 - 7.69607031258685 -0.00409737701900 - 2.97602079546319 -0.02508271857000 - 0.80309329352652 0.26484585550000 - 0.47751488685361 0.50974370540000 - 0.29588883827166 0.26544834670000 - 0.18394681172915 0.02623132212000 - 1 0 0 6 1 - 0.05345581614385 0.30196096126945 - 0.08387690460689 1.30476826651687 - 0.21387228428496 -0.84237061150133 - 0.39909150693575 -0.08693662797569 - 0.63791938884138 0.08040482815742 - 1.37472884616643 0.01125817732456 - 2 1 1 6 1 - 0.03649135857722 0.08818658740224 - 0.05618480605319 0.58260237820929 - 0.08438727263035 0.54658006457823 - 0.17431408154729 -0.20802232268177 - 0.28376695464691 -0.11173787974342 - 1.31725432438209 0.00283906105737 -# -Tb GFN1-GTH-q19 GFN1-xTB-GTH-q19 GFN1-xTB-STO6G-GTH-q19 GFN1-UZH-q19 GFN1-xTB-UZH-q19 GFN1-xTB-STO6G-UZH-q19 GFN1-q19 GFN1-xTB-q19 GFN1-xTB-STO6G-q19 - 3 - 3 2 2 6 1 - 7.65603516453120 -0.00409737701900 - 2.96053946170144 -0.02508271857000 - 0.79891558235667 0.26484585550000 - 0.47503084260538 0.50974370540000 - 0.29434961721895 0.26544834670000 - 0.18298991586635 0.02623132212000 - 1 0 0 6 1 - 0.05505705591730 0.30196096126945 - 0.08638939146836 1.30476826651687 - 0.22027871173739 -0.84237061150133 - 0.41104607503051 -0.08693662797569 - 0.65702791568382 0.08040482815742 - 1.41590809783607 0.01125817732456 - 2 1 1 6 1 - 0.03673830863825 0.08818658740224 - 0.05656502870932 0.58260237820929 - 0.08495835145391 0.54658006457823 - 0.17549372721561 -0.20802232268177 - 0.28568730701254 -0.11173787974342 - 1.32616865502049 0.00283906105737 -# -Dy GFN1-GTH-q20 GFN1-xTB-GTH-q20 GFN1-xTB-STO6G-GTH-q20 GFN1-UZH-q20 GFN1-xTB-UZH-q20 GFN1-xTB-STO6G-UZH-q20 GFN1-q20 GFN1-xTB-q20 GFN1-xTB-STO6G-q20 - 3 - 3 2 2 6 1 - 7.61610442012281 -0.00409737701900 - 2.94509850015729 -0.02508271857000 - 0.79474876582078 0.26484585550000 - 0.47255327624700 0.50974370540000 - 0.29281441014646 0.26544834670000 - 0.18203551539630 0.02623132212000 - 1 0 0 6 1 - 0.05668186067729 0.30196096126945 - 0.08893885387843 1.30476826651687 - 0.22677942074537 -0.84237061150133 - 0.42317657507551 -0.08693662797569 - 0.67641765723575 0.08040482815742 - 1.45769337274292 0.01125817732456 - 2 1 1 6 1 - 0.03698609148344 0.08818658740224 - 0.05694653358178 0.58260237820929 - 0.08553135611377 0.54658006457823 - 0.17667735097655 -0.20802232268177 - 0.28761413533936 -0.11173787974342 - 1.33511304725603 0.00283906105737 -# -Ho GFN1-GTH-q21 GFN1-xTB-GTH-q21 GFN1-xTB-STO6G-GTH-q21 GFN1-UZH-q21 GFN1-xTB-UZH-q21 GFN1-xTB-STO6G-UZH-q21 GFN1-q21 GFN1-xTB-q21 GFN1-xTB-STO6G-q21 - 3 - 3 2 2 6 1 - 7.57628324953529 -0.00409737701900 - 2.92969991010357 -0.02508271857000 - 0.79059338343206 0.26484585550000 - 0.47008250857010 0.50974370540000 - 0.29128341583050 0.26544834670000 - 0.18108373389335 0.02623132212000 - 1 0 0 6 1 - 0.05833035858320 0.30196096126945 - 0.09152549293051 1.30476826651687 - 0.23337492406398 -0.84237061150133 - 0.43548396388573 -0.08693662797569 - 0.69609014289782 0.08040482815742 - 1.50008796677551 0.01125817732456 - 2 1 1 6 1 - 0.03723470711276 0.08818658740224 - 0.05732932067056 0.58260237820929 - 0.08610628660993 0.54658006457823 - 0.17786495283010 -0.20802232268177 - 0.28954743962737 -0.11173787974342 - 1.34408750108870 0.00283906105737 -# -Er GFN1-GTH-q22 GFN1-xTB-GTH-q22 GFN1-xTB-STO6G-GTH-q22 GFN1-UZH-q22 GFN1-xTB-UZH-q22 GFN1-xTB-STO6G-UZH-q22 GFN1-q22 GFN1-xTB-q22 GFN1-xTB-STO6G-q22 - 3 - 3 2 2 6 1 - 7.53656129885016 -0.00409737701900 - 2.91433968774672 -0.02508271857000 - 0.78644835474790 0.26484585550000 - 0.46761789714939 0.50974370540000 - 0.28975623619665 0.26544834670000 - 0.18013432388442 0.02623132212000 - 1 0 0 6 1 - 0.06000241961193 0.30196096126945 - 0.09414910460686 1.30476826651687 - 0.24006470148159 -0.84237061150133 - 0.44796727073207 -0.08693662797569 - 0.71604382102863 0.08040482815742 - 1.54308853611604 0.01125817732456 - 2 1 1 6 1 - 0.03748415552624 0.08818658740224 - 0.05771338997568 0.58260237820929 - 0.08668314294239 0.54658006457823 - 0.17905653277626 -0.20802232268177 - 0.29148721987655 -0.11173787974342 - 1.35309201651850 0.00283906105737 -# -Tm GFN1-GTH-q23 GFN1-xTB-GTH-q23 GFN1-xTB-STO6G-GTH-q23 GFN1-UZH-q23 GFN1-xTB-UZH-q23 GFN1-xTB-STO6G-UZH-q23 GFN1-q23 GFN1-xTB-q23 GFN1-xTB-STO6G-q23 - 3 - 3 2 2 6 1 - 7.49694375181228 -0.00409737701900 - 2.89901983760746 -0.02508271857000 - 0.78231422069769 0.26484585550000 - 0.46515976361853 0.50974370540000 - 0.28823307054300 0.26544834670000 - 0.17918740926824 0.02623132212000 - 1 0 0 6 1 - 0.06169817565030 0.30196096126945 - 0.09680989584956 1.30476826651687 - 0.24684928066638 -0.84237061150133 - 0.46062748025775 -0.08693662797569 - 0.73628026551034 0.08040482815742 - 1.58669847251158 0.01125817732456 - 2 1 1 6 1 - 0.03773443672387 0.08818658740224 - 0.05809874149712 0.58260237820929 - 0.08726192511115 0.54658006457823 - 0.18025209081503 -0.20802232268177 - 0.29343347608691 -0.11173787974342 - 1.36212659354544 0.00283906105737 -# -Yb GFN1-GTH-q24 GFN1-xTB-GTH-q24 GFN1-xTB-STO6G-GTH-q24 GFN1-UZH-q24 GFN1-xTB-UZH-q24 GFN1-xTB-STO6G-UZH-q24 GFN1-q24 GFN1-xTB-q24 GFN1-xTB-STO6G-q24 - 3 - 3 2 2 6 1 - 7.45743060842165 -0.00409737701900 - 2.88374035968582 -0.02508271857000 - 0.77819098128143 0.26484585550000 - 0.46270810797753 0.50974370540000 - 0.28671391886955 0.26544834670000 - 0.17824299004480 0.02623132212000 - 1 0 0 6 1 - 0.06341749294777 0.30196096126945 - 0.09950765679219 1.30476826651687 - 0.25372812649361 -0.84237061150133 - 0.47346359390542 -0.08693662797569 - 0.75679788022003 0.08040482815742 - 1.63091433628579 0.01125817732456 - 2 1 1 6 1 - 0.03798555070564 0.08818658740224 - 0.05848537523490 0.58260237820929 - 0.08784263311621 0.54658006457823 - 0.18145162694641 -0.20802232268177 - 0.29538620825845 -0.11173787974342 - 1.37119123216950 0.00283906105737 -# -Lu GFN1-GTH-q25 GFN1-xTB-GTH-q25 GFN1-xTB-STO6G-GTH-q25 GFN1-UZH-q25 GFN1-xTB-UZH-q25 GFN1-xTB-STO6G-UZH-q25 GFN1-q25 GFN1-xTB-q25 GFN1-xTB-STO6G-q25 - 3 - 3 2 2 6 1 - 7.41802186867828 -0.00409737701900 - 2.86850125398177 -0.02508271857000 - 0.77407863649912 0.26484585550000 - 0.46026293022638 0.50974370540000 - 0.28519878117631 0.26544834670000 - 0.17730106621412 0.02623132212000 - 1 0 0 6 1 - 0.06516050711860 0.30196096126945 - 0.10224260022550 1.30476826651687 - 0.26070178154458 -0.84237061150133 - 0.48647662414656 -0.08693662797569 - 0.77759828352138 0.08040482815742 - 1.67573961504427 0.01125817732456 - 2 1 1 6 1 - 0.03823749747156 0.08818658740224 - 0.05887329118900 0.58260237820929 - 0.08842526695756 0.54658006457823 - 0.18265514117040 -0.20802232268177 - 0.29734541639118 -0.11173787974342 - 1.38028593239070 0.00283906105737 -# -Hf GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12 - 3 - 3 2 2 6 1 - 5.36691124049792 -0.00409737701900 - 2.07534999167105 -0.02508271857000 - 0.56004301534860 0.26484585550000 - 0.33299851868145 0.50974370540000 - 0.20634025776257 0.26544834670000 - 0.12827666216983 0.02623132212000 - 1 0 0 6 1 - 0.07642403386568 0.30196096126945 - 0.11991607014242 1.30476826651687 - 0.30576621733995 -0.84237061150133 - 0.57056808859654 -0.08693662797569 - 0.91201250852101 0.08040482815742 - 1.96540491707830 0.01125817732456 - 2 1 1 6 1 - 0.03862265241682 0.08818658740224 - 0.05946630435003 0.58260237820929 - 0.08931594838566 0.54658006457823 - 0.18449497210995 -0.20802232268177 - 0.30034048837933 -0.11173787974342 - 1.39418914227340 0.00283906105737 -# -Ta GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5 - 3 - 3 2 2 6 1 - 4.18159074892058 -0.00409737701900 - 1.61699419592766 -0.02508271857000 - 0.43635353502921 0.26484585550000 - 0.25945342911865 0.50974370540000 - 0.16076854531878 0.26544834670000 - 0.09994584963212 0.02623132212000 - 1 0 0 6 1 - 0.05266527055000 0.30196096126945 - 0.08263646863293 1.30476826651687 - 0.21070937696852 -0.84237061150133 - 0.39318943574670 -0.08693662797569 - 0.62848534782477 0.08040482815742 - 1.35439830198119 0.01125817732456 - 2 1 1 6 1 - 0.03600494589155 0.08818658740224 - 0.05543588895413 0.58260237820929 - 0.08326242988628 0.54658006457823 - 0.17199055663996 -0.20802232268177 - 0.27998447430368 -0.11173787974342 - 1.29969594238091 0.00283906105737 -# -Ta GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13 - 3 - 3 2 2 6 1 - 4.18159074892058 -0.00409737701900 - 1.61699419592766 -0.02508271857000 - 0.43635353502921 0.26484585550000 - 0.25945342911865 0.50974370540000 - 0.16076854531878 0.26544834670000 - 0.09994584963212 0.02623132212000 - 1 0 0 6 1 - 0.05266527055000 0.30196096126945 - 0.08263646863293 1.30476826651687 - 0.21070937696852 -0.84237061150133 - 0.39318943574670 -0.08693662797569 - 0.62848534782477 0.08040482815742 - 1.35439830198119 0.01125817732456 - 2 1 1 6 1 - 0.03600494589155 0.08818658740224 - 0.05543588895413 0.58260237820929 - 0.08326242988628 0.54658006457823 - 0.17199055663996 -0.20802232268177 - 0.27998447430368 -0.11173787974342 - 1.29969594238091 0.00283906105737 -# -W GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6 - 3 - 3 2 2 6 1 - 4.66910699964241 -0.00409737701900 - 1.80551358846772 -0.02508271857000 - 0.48722638513813 0.26484585550000 - 0.28970214799041 0.50974370540000 - 0.17951195737268 0.26544834670000 - 0.11159816780803 0.02623132212000 - 1 0 0 6 1 - 0.08072672429194 0.30196096126945 - 0.12666737206744 1.30476826651687 - 0.32298092467054 -0.84237061150133 - 0.60269120128967 -0.08693662797569 - 0.96335901943582 0.08040482815742 - 2.07605765932022 0.01125817732456 - 2 1 1 6 1 - 0.03600494589155 0.08818658740224 - 0.05543588895413 0.58260237820929 - 0.08326242988628 0.54658006457823 - 0.17199055663996 -0.20802232268177 - 0.27998447430368 -0.11173787974342 - 1.29969594238091 0.00283906105737 -# -W GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14 - 3 - 3 2 2 6 1 - 4.66910699964241 -0.00409737701900 - 1.80551358846772 -0.02508271857000 - 0.48722638513813 0.26484585550000 - 0.28970214799041 0.50974370540000 - 0.17951195737268 0.26544834670000 - 0.11159816780803 0.02623132212000 - 1 0 0 6 1 - 0.08072672429194 0.30196096126945 - 0.12666737206744 1.30476826651687 - 0.32298092467054 -0.84237061150133 - 0.60269120128967 -0.08693662797569 - 0.96335901943582 0.08040482815742 - 2.07605765932022 0.01125817732456 - 2 1 1 6 1 - 0.03600494589155 0.08818658740224 - 0.05543588895413 0.58260237820929 - 0.08326242988628 0.54658006457823 - 0.17199055663996 -0.20802232268177 - 0.27998447430368 -0.11173787974342 - 1.29969594238091 0.00283906105737 -# -Re GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7 - 3 - 3 2 2 6 1 - 5.38471928492001 -0.00409737701900 - 2.08223624769187 -0.02508271857000 - 0.56190130412005 0.26484585550000 - 0.33410344703734 0.50974370540000 - 0.20702491907177 0.26544834670000 - 0.12870229926272 0.02623132212000 - 1 0 0 6 1 - 0.09060448938836 0.30196096126945 - 0.14216645936026 1.30476826651687 - 0.36250104310102 -0.84237061150133 - 0.67643681854639 -0.08693662797569 - 1.08123614353536 0.08040482815742 - 2.33008518323213 0.01125817732456 - 2 1 1 6 1 - 0.03862265241682 0.08818658740224 - 0.05946630435003 0.58260237820929 - 0.08931594838566 0.54658006457823 - 0.18449497210995 -0.20802232268177 - 0.30034048837933 -0.11173787974342 - 1.39418914227340 0.00283906105737 -# -Re GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15 - 3 - 3 2 2 6 1 - 5.38471928492001 -0.00409737701900 - 2.08223624769187 -0.02508271857000 - 0.56190130412005 0.26484585550000 - 0.33410344703734 0.50974370540000 - 0.20702491907177 0.26544834670000 - 0.12870229926272 0.02623132212000 - 1 0 0 6 1 - 0.09060448938836 0.30196096126945 - 0.14216645936026 1.30476826651687 - 0.36250104310102 -0.84237061150133 - 0.67643681854639 -0.08693662797569 - 1.08123614353536 0.08040482815742 - 2.33008518323213 0.01125817732456 - 2 1 1 6 1 - 0.03862265241682 0.08818658740224 - 0.05946630435003 0.58260237820929 - 0.08931594838566 0.54658006457823 - 0.18449497210995 -0.20802232268177 - 0.30034048837933 -0.11173787974342 - 1.39418914227340 0.00283906105737 -# -Os GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8 - 3 - 3 2 2 6 1 - 6.59476374179058 -0.00409737701900 - 2.55015264148991 -0.02508271857000 - 0.68817075706312 0.26484585550000 - 0.40918257423364 0.50974370540000 - 0.25354718745788 0.26544834670000 - 0.15762404904557 0.02623132212000 - 1 0 0 6 1 - 0.10284901265550 0.30196096126945 - 0.16137919960298 1.30476826651687 - 0.41149036456372 -0.84237061150133 - 0.76785222653942 -0.08693662797569 - 1.22735717138020 0.08040482815742 - 2.64497887595188 0.01125817732456 - 2 1 1 6 1 - 0.05001197203558 0.08818658740224 - 0.07700214677429 0.58260237820929 - 0.11565406396193 0.54658006457823 - 0.23890014818994 -0.20802232268177 - 0.38890700576111 -0.11173787974342 - 1.80531745057757 0.00283906105737 -# -Os GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16 - 3 - 3 2 2 6 1 - 6.59476374179058 -0.00409737701900 - 2.55015264148991 -0.02508271857000 - 0.68817075706312 0.26484585550000 - 0.40918257423364 0.50974370540000 - 0.25354718745788 0.26544834670000 - 0.15762404904557 0.02623132212000 - 1 0 0 6 1 - 0.10284901265550 0.30196096126945 - 0.16137919960298 1.30476826651687 - 0.41149036456372 -0.84237061150133 - 0.76785222653942 -0.08693662797569 - 1.22735717138020 0.08040482815742 - 2.64497887595188 0.01125817732456 - 2 1 1 6 1 - 0.05001197203558 0.08818658740224 - 0.07700214677429 0.58260237820929 - 0.11565406396193 0.54658006457823 - 0.23890014818994 -0.20802232268177 - 0.38890700576111 -0.11173787974342 - 1.80531745057757 0.00283906105737 -# -Ir GFN1-GTH-q9 GFN1-xTB-GTH-q9 GFN1-xTB-STO6G-GTH-q9 GFN1-UZH-q9 GFN1-xTB-UZH-q9 GFN1-xTB-STO6G-UZH-q9 GFN1-q9 GFN1-xTB-q9 GFN1-xTB-STO6G-q9 - 3 - 3 2 2 6 1 - 6.90298428048396 -0.00409737701900 - 2.66933953759195 -0.02508271857000 - 0.72033390494223 0.26484585550000 - 0.42830660632823 0.50974370540000 - 0.26539726333053 0.26544834670000 - 0.16499094969737 0.02623132212000 - 1 0 0 6 1 - 0.09504404013293 0.30196096126945 - 0.14913250723234 1.30476826651687 - 0.38026331720761 -0.84237061150133 - 0.70958170575562 -0.08693662797569 - 1.13421588834144 0.08040482815742 - 2.44425757667471 0.01125817732456 - 2 1 1 6 1 - 0.05001197203558 0.08818658740224 - 0.07700214677429 0.58260237820929 - 0.11565406396193 0.54658006457823 - 0.23890014818994 -0.20802232268177 - 0.38890700576111 -0.11173787974342 - 1.80531745057757 0.00283906105737 -# -Ir GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17 - 3 - 3 2 2 6 1 - 6.90298428048396 -0.00409737701900 - 2.66933953759195 -0.02508271857000 - 0.72033390494223 0.26484585550000 - 0.42830660632823 0.50974370540000 - 0.26539726333053 0.26544834670000 - 0.16499094969737 0.02623132212000 - 1 0 0 6 1 - 0.09504404013293 0.30196096126945 - 0.14913250723234 1.30476826651687 - 0.38026331720761 -0.84237061150133 - 0.70958170575562 -0.08693662797569 - 1.13421588834144 0.08040482815742 - 2.44425757667471 0.01125817732456 - 2 1 1 6 1 - 0.05001197203558 0.08818658740224 - 0.07700214677429 0.58260237820929 - 0.11565406396193 0.54658006457823 - 0.23890014818994 -0.20802232268177 - 0.38890700576111 -0.11173787974342 - 1.80531745057757 0.00283906105737 -# -Pt GFN1-GTH-q10 GFN1-xTB-GTH-q10 GFN1-xTB-STO6G-GTH-q10 GFN1-UZH-q10 GFN1-xTB-UZH-q10 GFN1-xTB-STO6G-UZH-q10 GFN1-q10 GFN1-xTB-q10 GFN1-xTB-STO6G-q10 - 3 - 3 2 2 6 1 - 6.95024440538991 -0.00409737701900 - 2.68761472334309 -0.02508271857000 - 0.72526555029130 0.26484585550000 - 0.43123893572239 0.50974370540000 - 0.26721426121218 0.26544834670000 - 0.16612053258127 0.02623132212000 - 1 0 0 6 1 - 0.10073746118365 0.30196096126945 - 0.15806598854096 1.30476826651687 - 0.40304222235494 -0.84237061150133 - 0.75208776310657 -0.08693662797569 - 1.20215879781493 0.08040482815742 - 2.59067588466082 0.01125817732456 - 2 1 1 6 1 - 0.05001197203558 0.08818658740224 - 0.07700214677429 0.58260237820929 - 0.11565406396193 0.54658006457823 - 0.23890014818994 -0.20802232268177 - 0.38890700576111 -0.11173787974342 - 1.80531745057757 0.00283906105737 -# -Pt GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18 - 3 - 3 2 2 6 1 - 6.95024440538991 -0.00409737701900 - 2.68761472334309 -0.02508271857000 - 0.72526555029130 0.26484585550000 - 0.43123893572239 0.50974370540000 - 0.26721426121218 0.26544834670000 - 0.16612053258127 0.02623132212000 - 1 0 0 6 1 - 0.10073746118365 0.30196096126945 - 0.15806598854096 1.30476826651687 - 0.40304222235494 -0.84237061150133 - 0.75208776310657 -0.08693662797569 - 1.20215879781493 0.08040482815742 - 2.59067588466082 0.01125817732456 - 2 1 1 6 1 - 0.05001197203558 0.08818658740224 - 0.07700214677429 0.58260237820929 - 0.11565406396193 0.54658006457823 - 0.23890014818994 -0.20802232268177 - 0.38890700576111 -0.11173787974342 - 1.80531745057757 0.00283906105737 -# -Au GFN1-GTH-q1 GFN1-xTB-GTH-q1 GFN1-xTB-STO6G-GTH-q1 GFN1-UZH-q1 GFN1-xTB-UZH-q1 GFN1-xTB-STO6G-UZH-q1 GFN1-q1 GFN1-xTB-q1 GFN1-xTB-STO6G-q1 - 3 - 3 2 2 6 1 - 8.57377435979107 -0.00409737701900 - 3.31542329448531 -0.02508271857000 - 0.89468266386504 0.26484585550000 - 0.53197342631188 0.50974370540000 - 0.32963370030194 0.26544834670000 - 0.20492516231165 0.02623132212000 - 1 0 0 6 1 - 0.09933899373080 0.30196096126945 - 0.15587166938919 1.30476826651687 - 0.39744707012992 -0.84237061150133 - 0.74164705667991 -0.08693662797569 - 1.18547007117700 0.08040482815742 - 2.55471135008755 0.01125817732456 - 2 1 1 6 1 - 0.05625772795554 0.08818658740224 - 0.08661857649082 0.58260237820929 - 0.13009754669731 0.54658006457823 - 0.26873524474993 -0.20802232268177 - 0.43747574109950 -0.11173787974342 - 2.03077490997018 0.00283906105737 -# -Au GFN1-GTH-q11 GFN1-xTB-GTH-q11 GFN1-xTB-STO6G-GTH-q11 GFN1-UZH-q11 GFN1-xTB-UZH-q11 GFN1-xTB-STO6G-UZH-q11 GFN1-q11 GFN1-xTB-q11 GFN1-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 8.57377435979107 -0.00409737701900 - 3.31542329448531 -0.02508271857000 - 0.89468266386504 0.26484585550000 - 0.53197342631188 0.50974370540000 - 0.32963370030194 0.26544834670000 - 0.20492516231165 0.02623132212000 - 1 0 0 6 1 - 0.09933899373080 0.30196096126945 - 0.15587166938919 1.30476826651687 - 0.39744707012992 -0.84237061150133 - 0.74164705667991 -0.08693662797569 - 1.18547007117700 0.08040482815742 - 2.55471135008755 0.01125817732456 - 2 1 1 6 1 - 0.05625772795554 0.08818658740224 - 0.08661857649082 0.58260237820929 - 0.13009754669731 0.54658006457823 - 0.26873524474993 -0.20802232268177 - 0.43747574109950 -0.11173787974342 - 2.03077490997018 0.00283906105737 -# -Au GFN1-GTH-q19 GFN1-xTB-GTH-q19 GFN1-xTB-STO6G-GTH-q19 GFN1-UZH-q19 GFN1-xTB-UZH-q19 GFN1-xTB-STO6G-UZH-q19 GFN1-q19 GFN1-xTB-q19 GFN1-xTB-STO6G-q19 - 3 - 3 2 2 6 1 - 8.57377435979107 -0.00409737701900 - 3.31542329448531 -0.02508271857000 - 0.89468266386504 0.26484585550000 - 0.53197342631188 0.50974370540000 - 0.32963370030194 0.26544834670000 - 0.20492516231165 0.02623132212000 - 1 0 0 6 1 - 0.09933899373080 0.30196096126945 - 0.15587166938919 1.30476826651687 - 0.39744707012992 -0.84237061150133 - 0.74164705667991 -0.08693662797569 - 1.18547007117700 0.08040482815742 - 2.55471135008755 0.01125817732456 - 2 1 1 6 1 - 0.05625772795554 0.08818658740224 - 0.08661857649082 0.58260237820929 - 0.13009754669731 0.54658006457823 - 0.26873524474993 -0.20802232268177 - 0.43747574109950 -0.11173787974342 - 2.03077490997018 0.00283906105737 -# -Hg GFN1-GTH-q2 GFN1-xTB-GTH-q2 GFN1-xTB-STO6G-GTH-q2 GFN1-UZH-q2 GFN1-xTB-UZH-q2 GFN1-xTB-STO6G-UZH-q2 GFN1-q2 GFN1-xTB-q2 GFN1-xTB-STO6G-q2 - 2 - 1 0 0 6 1 - 0.07817324675253 0.30196096126945 - 0.12266073990954 1.30476826651687 - 0.31276467293931 -0.84237061150133 - 0.58362739733637 -0.08693662797569 - 0.93288688471099 0.08040482815742 - 2.01038960886861 0.01125817732456 - 2 1 1 6 1 - 0.05446713780514 0.08818658740224 - 0.08386165089957 0.58260237820929 - 0.12595675761511 0.54658006457823 - 0.26018184773583 -0.20802232268177 - 0.42355161402363 -0.11173787974342 - 1.96613871359996 0.00283906105737 -# -Hg GFN1-GTH-q12 GFN1-xTB-GTH-q12 GFN1-xTB-STO6G-GTH-q12 GFN1-UZH-q12 GFN1-xTB-UZH-q12 GFN1-xTB-STO6G-UZH-q12 GFN1-q12 GFN1-xTB-q12 GFN1-xTB-STO6G-q12 - 2 - 1 0 0 6 1 - 0.07817324675253 0.30196096126945 - 0.12266073990954 1.30476826651687 - 0.31276467293931 -0.84237061150133 - 0.58362739733637 -0.08693662797569 - 0.93288688471099 0.08040482815742 - 2.01038960886861 0.01125817732456 - 2 1 1 6 1 - 0.05446713780514 0.08818658740224 - 0.08386165089957 0.58260237820929 - 0.12595675761511 0.54658006457823 - 0.26018184773583 -0.20802232268177 - 0.42355161402363 -0.11173787974342 - 1.96613871359996 0.00283906105737 -# -Hg GFN1-GTH-q20 GFN1-xTB-GTH-q20 GFN1-xTB-STO6G-GTH-q20 GFN1-UZH-q20 GFN1-xTB-UZH-q20 GFN1-xTB-STO6G-UZH-q20 GFN1-q20 GFN1-xTB-q20 GFN1-xTB-STO6G-q20 - 2 - 1 0 0 6 1 - 0.07817324675253 0.30196096126945 - 0.12266073990954 1.30476826651687 - 0.31276467293931 -0.84237061150133 - 0.58362739733637 -0.08693662797569 - 0.93288688471099 0.08040482815742 - 2.01038960886861 0.01125817732456 - 2 1 1 6 1 - 0.05446713780514 0.08818658740224 - 0.08386165089957 0.58260237820929 - 0.12595675761511 0.54658006457823 - 0.26018184773583 -0.20802232268177 - 0.42355161402363 -0.11173787974342 - 1.96613871359996 0.00283906105737 -# -Tl GFN1-GTH-q3 GFN1-xTB-GTH-q3 GFN1-xTB-STO6G-GTH-q3 GFN1-UZH-q3 GFN1-xTB-UZH-q3 GFN1-xTB-STO6G-UZH-q3 GFN1-q3 GFN1-xTB-q3 GFN1-xTB-STO6G-q3 - 2 - 1 0 0 6 1 - 0.12879967732072 0.30196096126945 - 0.20209808824089 1.30476826651687 - 0.51531682033663 -0.84237061150133 - 0.96159522055447 -0.08693662797569 - 1.53704156753119 0.08040482815742 - 3.31235484859575 0.01125817732456 - 2 1 1 6 1 - 0.05421854515488 0.08818658740224 - 0.08347889919107 0.58260237820929 - 0.12538188025869 0.54658006457823 - 0.25899435565008 -0.20802232268177 - 0.42161848842729 -0.11173787974342 - 1.95716508925910 0.00283906105737 -# -Tl GFN1-GTH-q13 GFN1-xTB-GTH-q13 GFN1-xTB-STO6G-GTH-q13 GFN1-UZH-q13 GFN1-xTB-UZH-q13 GFN1-xTB-STO6G-UZH-q13 GFN1-q13 GFN1-xTB-q13 GFN1-xTB-STO6G-q13 - 2 - 1 0 0 6 1 - 0.12879967732072 0.30196096126945 - 0.20209808824089 1.30476826651687 - 0.51531682033663 -0.84237061150133 - 0.96159522055447 -0.08693662797569 - 1.53704156753119 0.08040482815742 - 3.31235484859575 0.01125817732456 - 2 1 1 6 1 - 0.05421854515488 0.08818658740224 - 0.08347889919107 0.58260237820929 - 0.12538188025869 0.54658006457823 - 0.25899435565008 -0.20802232268177 - 0.42161848842729 -0.11173787974342 - 1.95716508925910 0.00283906105737 -# -Tl GFN1-GTH-q21 GFN1-xTB-GTH-q21 GFN1-xTB-STO6G-GTH-q21 GFN1-UZH-q21 GFN1-xTB-UZH-q21 GFN1-xTB-STO6G-UZH-q21 GFN1-q21 GFN1-xTB-q21 GFN1-xTB-STO6G-q21 - 2 - 1 0 0 6 1 - 0.12879967732072 0.30196096126945 - 0.20209808824089 1.30476826651687 - 0.51531682033663 -0.84237061150133 - 0.96159522055447 -0.08693662797569 - 1.53704156753119 0.08040482815742 - 3.31235484859575 0.01125817732456 - 2 1 1 6 1 - 0.05421854515488 0.08818658740224 - 0.08347889919107 0.58260237820929 - 0.12538188025869 0.54658006457823 - 0.25899435565008 -0.20802232268177 - 0.42161848842729 -0.11173787974342 - 1.95716508925910 0.00283906105737 -# -Pb GFN1-GTH-q4 GFN1-xTB-GTH-q4 GFN1-xTB-STO6G-GTH-q4 GFN1-UZH-q4 GFN1-xTB-UZH-q4 GFN1-xTB-STO6G-UZH-q4 GFN1-q4 GFN1-xTB-q4 GFN1-xTB-STO6G-q4 - 2 - 1 0 0 6 1 - 0.14901157047395 0.30196096126945 - 0.23381233668444 1.30476826651687 - 0.59618292753015 -0.84237061150133 - 1.11249357883305 -0.08693662797569 - 1.77824186074047 0.08040482815742 - 3.83214623067122 0.01125817732456 - 2 1 1 6 1 - 0.07856794255824 0.08818658740224 - 0.12096903997947 0.58260237820929 - 0.18169053296927 0.54658006457823 - 0.37530799838867 -0.20802232268177 - 0.61096617560692 -0.11173787974342 - 2.83612247194471 0.00283906105737 -# -Pb GFN1-GTH-q14 GFN1-xTB-GTH-q14 GFN1-xTB-STO6G-GTH-q14 GFN1-UZH-q14 GFN1-xTB-UZH-q14 GFN1-xTB-STO6G-UZH-q14 GFN1-q14 GFN1-xTB-q14 GFN1-xTB-STO6G-q14 - 2 - 1 0 0 6 1 - 0.14901157047395 0.30196096126945 - 0.23381233668444 1.30476826651687 - 0.59618292753015 -0.84237061150133 - 1.11249357883305 -0.08693662797569 - 1.77824186074047 0.08040482815742 - 3.83214623067122 0.01125817732456 - 2 1 1 6 1 - 0.07856794255824 0.08818658740224 - 0.12096903997947 0.58260237820929 - 0.18169053296927 0.54658006457823 - 0.37530799838867 -0.20802232268177 - 0.61096617560692 -0.11173787974342 - 2.83612247194471 0.00283906105737 -# -Pb GFN1-GTH-q22 GFN1-xTB-GTH-q22 GFN1-xTB-STO6G-GTH-q22 GFN1-UZH-q22 GFN1-xTB-UZH-q22 GFN1-xTB-STO6G-UZH-q22 GFN1-q22 GFN1-xTB-q22 GFN1-xTB-STO6G-q22 - 2 - 1 0 0 6 1 - 0.14901157047395 0.30196096126945 - 0.23381233668444 1.30476826651687 - 0.59618292753015 -0.84237061150133 - 1.11249357883305 -0.08693662797569 - 1.77824186074047 0.08040482815742 - 3.83214623067122 0.01125817732456 - 2 1 1 6 1 - 0.07856794255824 0.08818658740224 - 0.12096903997947 0.58260237820929 - 0.18169053296927 0.54658006457823 - 0.37530799838867 -0.20802232268177 - 0.61096617560692 -0.11173787974342 - 2.83612247194471 0.00283906105737 -# -Bi GFN1-GTH-q5 GFN1-xTB-GTH-q5 GFN1-xTB-STO6G-GTH-q5 GFN1-UZH-q5 GFN1-xTB-UZH-q5 GFN1-xTB-STO6G-UZH-q5 GFN1-q5 GFN1-xTB-q5 GFN1-xTB-STO6G-q5 - 2 - 1 0 0 6 1 - 0.15407228380721 0.30196096126945 - 0.24175304361059 1.30476826651687 - 0.61643042160607 -0.84237061150133 - 1.15027595418592 -0.08693662797569 - 1.83863430050733 0.08040482815742 - 3.96229312774022 0.01125817732456 - 2 1 1 6 1 - 0.09351724278054 0.08818658740224 - 0.14398609295773 0.58260237820929 - 0.21626120182564 0.54658006457823 - 0.44671870052819 -0.20802232268177 - 0.72721609239768 -0.11173787974342 - 3.37575791255556 0.00283906105737 -# -Bi GFN1-GTH-q15 GFN1-xTB-GTH-q15 GFN1-xTB-STO6G-GTH-q15 GFN1-UZH-q15 GFN1-xTB-UZH-q15 GFN1-xTB-STO6G-UZH-q15 GFN1-q15 GFN1-xTB-q15 GFN1-xTB-STO6G-q15 - 2 - 1 0 0 6 1 - 0.15407228380721 0.30196096126945 - 0.24175304361059 1.30476826651687 - 0.61643042160607 -0.84237061150133 - 1.15027595418592 -0.08693662797569 - 1.83863430050733 0.08040482815742 - 3.96229312774022 0.01125817732456 - 2 1 1 6 1 - 0.09351724278054 0.08818658740224 - 0.14398609295773 0.58260237820929 - 0.21626120182564 0.54658006457823 - 0.44671870052819 -0.20802232268177 - 0.72721609239768 -0.11173787974342 - 3.37575791255556 0.00283906105737 -# -Bi GFN1-GTH-q23 GFN1-xTB-GTH-q23 GFN1-xTB-STO6G-GTH-q23 GFN1-UZH-q23 GFN1-xTB-UZH-q23 GFN1-xTB-STO6G-UZH-q23 GFN1-q23 GFN1-xTB-q23 GFN1-xTB-STO6G-q23 - 2 - 1 0 0 6 1 - 0.15407228380721 0.30196096126945 - 0.24175304361059 1.30476826651687 - 0.61643042160607 -0.84237061150133 - 1.15027595418592 -0.08693662797569 - 1.83863430050733 0.08040482815742 - 3.96229312774022 0.01125817732456 - 2 1 1 6 1 - 0.09351724278054 0.08818658740224 - 0.14398609295773 0.58260237820929 - 0.21626120182564 0.54658006457823 - 0.44671870052819 -0.20802232268177 - 0.72721609239768 -0.11173787974342 - 3.37575791255556 0.00283906105737 -# -Po GFN1-GTH-q6 GFN1-xTB-GTH-q6 GFN1-xTB-STO6G-GTH-q6 GFN1-UZH-q6 GFN1-xTB-UZH-q6 GFN1-xTB-STO6G-UZH-q6 GFN1-q6 GFN1-xTB-q6 GFN1-xTB-STO6G-q6 - 3 - 1 0 0 6 1 - 0.18240343651498 0.30196096126945 - 0.28620712858196 1.30476826651687 - 0.72978101248902 -0.84237061150133 - 1.36179124369047 -0.08693662797569 - 2.17672644696104 0.08040482815742 - 4.69088836174997 0.01125817732456 - 2 1 1 6 1 - 0.10423476173065 0.08818658740224 - 0.16048758117470 0.58260237820929 - 0.24104575983680 0.54658006457823 - 0.49791477941081 -0.20802232268177 - 0.81055850091354 -0.11173787974342 - 3.76263575799936 0.00283906105737 - 3 2 2 6 1 - 1.35980021991044 -0.00409737701900 - 0.52582598232118 -0.02508271857000 - 0.14189662942137 0.26484585550000 - 0.08437096099448 0.50974370540000 - 0.05227988973708 0.26544834670000 - 0.03250112133618 0.02623132212000 -# -Po GFN1-GTH-q16 GFN1-xTB-GTH-q16 GFN1-xTB-STO6G-GTH-q16 GFN1-UZH-q16 GFN1-xTB-UZH-q16 GFN1-xTB-STO6G-UZH-q16 GFN1-q16 GFN1-xTB-q16 GFN1-xTB-STO6G-q16 - 3 - 1 0 0 6 1 - 0.18240343651498 0.30196096126945 - 0.28620712858196 1.30476826651687 - 0.72978101248902 -0.84237061150133 - 1.36179124369047 -0.08693662797569 - 2.17672644696104 0.08040482815742 - 4.69088836174997 0.01125817732456 - 2 1 1 6 1 - 0.10423476173065 0.08818658740224 - 0.16048758117470 0.58260237820929 - 0.24104575983680 0.54658006457823 - 0.49791477941081 -0.20802232268177 - 0.81055850091354 -0.11173787974342 - 3.76263575799936 0.00283906105737 - 3 2 2 6 1 - 1.35980021991044 -0.00409737701900 - 0.52582598232118 -0.02508271857000 - 0.14189662942137 0.26484585550000 - 0.08437096099448 0.50974370540000 - 0.05227988973708 0.26544834670000 - 0.03250112133618 0.02623132212000 -# -Po GFN1-GTH-q24 GFN1-xTB-GTH-q24 GFN1-xTB-STO6G-GTH-q24 GFN1-UZH-q24 GFN1-xTB-UZH-q24 GFN1-xTB-STO6G-UZH-q24 GFN1-q24 GFN1-xTB-q24 GFN1-xTB-STO6G-q24 - 3 - 1 0 0 6 1 - 0.18240343651498 0.30196096126945 - 0.28620712858196 1.30476826651687 - 0.72978101248902 -0.84237061150133 - 1.36179124369047 -0.08693662797569 - 2.17672644696104 0.08040482815742 - 4.69088836174997 0.01125817732456 - 2 1 1 6 1 - 0.10423476173065 0.08818658740224 - 0.16048758117470 0.58260237820929 - 0.24104575983680 0.54658006457823 - 0.49791477941081 -0.20802232268177 - 0.81055850091354 -0.11173787974342 - 3.76263575799936 0.00283906105737 - 3 2 2 6 1 - 1.35980021991044 -0.00409737701900 - 0.52582598232118 -0.02508271857000 - 0.14189662942137 0.26484585550000 - 0.08437096099448 0.50974370540000 - 0.05227988973708 0.26544834670000 - 0.03250112133618 0.02623132212000 -# -At GFN1-GTH-q7 GFN1-xTB-GTH-q7 GFN1-xTB-STO6G-GTH-q7 GFN1-UZH-q7 GFN1-xTB-UZH-q7 GFN1-xTB-STO6G-UZH-q7 GFN1-q7 GFN1-xTB-q7 GFN1-xTB-STO6G-q7 - 3 - 1 0 0 6 1 - 0.22727667082493 0.30196096126945 - 0.35661720301597 1.30476826651687 - 0.90931509909428 -0.84237061150133 - 1.69680673861156 -0.08693662797569 - 2.71222488794104 0.08040482815742 - 5.84489804819234 0.01125817732456 - 2 1 1 6 1 - 0.10510833504807 0.08818658740224 - 0.16183259953867 0.58260237820929 - 0.24306592221425 0.54658006457823 - 0.50208771613960 -0.20802232268177 - 0.81735165002091 -0.11173787974342 - 3.79416975056372 0.00283906105737 - 3 2 2 6 1 - 1.68036179750153 -0.00409737701900 - 0.64978507863782 -0.02508271857000 - 0.17534757810939 0.26484585550000 - 0.10426071241771 0.50974370540000 - 0.06460443836196 0.26544834670000 - 0.04016299002575 0.02623132212000 -# -At GFN1-GTH-q17 GFN1-xTB-GTH-q17 GFN1-xTB-STO6G-GTH-q17 GFN1-UZH-q17 GFN1-xTB-UZH-q17 GFN1-xTB-STO6G-UZH-q17 GFN1-q17 GFN1-xTB-q17 GFN1-xTB-STO6G-q17 - 3 - 1 0 0 6 1 - 0.22727667082493 0.30196096126945 - 0.35661720301597 1.30476826651687 - 0.90931509909428 -0.84237061150133 - 1.69680673861156 -0.08693662797569 - 2.71222488794104 0.08040482815742 - 5.84489804819234 0.01125817732456 - 2 1 1 6 1 - 0.10510833504807 0.08818658740224 - 0.16183259953867 0.58260237820929 - 0.24306592221425 0.54658006457823 - 0.50208771613960 -0.20802232268177 - 0.81735165002091 -0.11173787974342 - 3.79416975056372 0.00283906105737 - 3 2 2 6 1 - 1.68036179750153 -0.00409737701900 - 0.64978507863782 -0.02508271857000 - 0.17534757810939 0.26484585550000 - 0.10426071241771 0.50974370540000 - 0.06460443836196 0.26544834670000 - 0.04016299002575 0.02623132212000 -# -At GFN1-GTH-q25 GFN1-xTB-GTH-q25 GFN1-xTB-STO6G-GTH-q25 GFN1-UZH-q25 GFN1-xTB-UZH-q25 GFN1-xTB-STO6G-UZH-q25 GFN1-q25 GFN1-xTB-q25 GFN1-xTB-STO6G-q25 - 3 - 1 0 0 6 1 - 0.22727667082493 0.30196096126945 - 0.35661720301597 1.30476826651687 - 0.90931509909428 -0.84237061150133 - 1.69680673861156 -0.08693662797569 - 2.71222488794104 0.08040482815742 - 5.84489804819234 0.01125817732456 - 2 1 1 6 1 - 0.10510833504807 0.08818658740224 - 0.16183259953867 0.58260237820929 - 0.24306592221425 0.54658006457823 - 0.50208771613960 -0.20802232268177 - 0.81735165002091 -0.11173787974342 - 3.79416975056372 0.00283906105737 - 3 2 2 6 1 - 1.68036179750153 -0.00409737701900 - 0.64978507863782 -0.02508271857000 - 0.17534757810939 0.26484585550000 - 0.10426071241771 0.50974370540000 - 0.06460443836196 0.26544834670000 - 0.04016299002575 0.02623132212000 -# -Rn GFN1-GTH-q8 GFN1-xTB-GTH-q8 GFN1-xTB-STO6G-GTH-q8 GFN1-UZH-q8 GFN1-xTB-UZH-q8 GFN1-xTB-STO6G-UZH-q8 GFN1-q8 GFN1-xTB-q8 GFN1-xTB-STO6G-q8 - 3 - 1 0 0 6 1 - 0.22776303055331 0.30196096126945 - 0.35738034445659 1.30476826651687 - 0.91126098400626 -0.84237061150133 - 1.70043781285029 -0.08693662797569 - 2.71802890185503 0.08040482815742 - 5.85740581248150 0.01125817732456 - 2 1 1 6 1 - 0.11808515249726 0.08818658740224 - 0.18181267153374 0.58260237820929 - 0.27307517028438 0.54658006457823 - 0.56407614581883 -0.20802232268177 - 0.91826299210687 -0.11173787974342 - 4.26260308843190 0.00283906105737 - 3 2 2 6 1 - 1.77575269917229 -0.00409737701900 - 0.68667212560332 -0.02508271857000 - 0.18530172227436 0.26484585550000 - 0.11017939218128 0.50974370540000 - 0.06827190785361 0.26544834670000 - 0.04244296558699 0.02623132212000 -# -Rn GFN1-GTH-q18 GFN1-xTB-GTH-q18 GFN1-xTB-STO6G-GTH-q18 GFN1-UZH-q18 GFN1-xTB-UZH-q18 GFN1-xTB-STO6G-UZH-q18 GFN1-q18 GFN1-xTB-q18 GFN1-xTB-STO6G-q18 - 3 - 1 0 0 6 1 - 0.22776303055331 0.30196096126945 - 0.35738034445659 1.30476826651687 - 0.91126098400626 -0.84237061150133 - 1.70043781285029 -0.08693662797569 - 2.71802890185503 0.08040482815742 - 5.85740581248150 0.01125817732456 - 2 1 1 6 1 - 0.11808515249726 0.08818658740224 - 0.18181267153374 0.58260237820929 - 0.27307517028438 0.54658006457823 - 0.56407614581883 -0.20802232268177 - 0.91826299210687 -0.11173787974342 - 4.26260308843190 0.00283906105737 - 3 2 2 6 1 - 1.77575269917229 -0.00409737701900 - 0.68667212560332 -0.02508271857000 - 0.18530172227436 0.26484585550000 - 0.11017939218128 0.50974370540000 - 0.06827190785361 0.26544834670000 - 0.04244296558699 0.02623132212000 -# -Rn GFN1-GTH-q26 GFN1-xTB-GTH-q26 GFN1-xTB-STO6G-GTH-q26 GFN1-UZH-q26 GFN1-xTB-UZH-q26 GFN1-xTB-STO6G-UZH-q26 GFN1-q26 GFN1-xTB-q26 GFN1-xTB-STO6G-q26 - 3 - 1 0 0 6 1 - 0.22776303055331 0.30196096126945 - 0.35738034445659 1.30476826651687 - 0.91126098400626 -0.84237061150133 - 1.70043781285029 -0.08693662797569 - 2.71802890185503 0.08040482815742 - 5.85740581248150 0.01125817732456 - 2 1 1 6 1 - 0.11808515249726 0.08818658740224 - 0.18181267153374 0.58260237820929 - 0.27307517028438 0.54658006457823 - 0.56407614581883 -0.20802232268177 - 0.91826299210687 -0.11173787974342 - 4.26260308843190 0.00283906105737 - 3 2 2 6 1 - 1.77575269917229 -0.00409737701900 - 0.68667212560332 -0.02508271857000 - 0.18530172227436 0.26484585550000 - 0.11017939218128 0.50974370540000 - 0.06827190785361 0.26544834670000 - 0.04244296558699 0.02623132212000 -# - -# ---- tblite GFN2-xTB static STO-6G Gaussian basis for UZH GTH potentials ---- -H GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1 - 1 - 1 0 0 6 1 - 34.95257634122100 0.00916359628000 - 6.40851661138860 0.04936149294000 - 1.79287200759510 0.16853830490000 - 0.61589992308678 0.37056279970000 - 0.23917196320479 0.41649152980000 - 0.09850422237007 0.13033408410000 -# -He GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2 - 2 - 1 0 0 6 1 - 64.40635143064925 0.00916359628000 - 11.80883403251381 0.04936149294000 - 3.30368621368727 0.16853830490000 - 1.13490537879621 0.37056279970000 - 0.44071696930561 0.41649152980000 - 0.18151158591097 0.13033408410000 - 2 1 1 6 1 - 13.20364330425000 0.00792423364600 - 3.44324166975000 0.05144104825000 - 1.23202467697500 0.18984000600000 - 0.51500986492500 0.40498631910000 - 0.23549759302500 0.40123628610000 - 0.11133495285750 0.10518551890000 -# -Li GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 15.57528310190776 -0.00415127781900 - 2.85634856362164 -0.02067024148000 - 0.80269556900593 -0.05150303337000 - 0.11478724851233 0.33462711740000 - 0.05209751309630 0.56210613010000 - 0.02484500960081 0.17129946970000 - 2 1 1 6 1 - 1.82617766152022 0.00792423364600 - 0.47622999770745 0.05144104825000 - 0.17039963074504 0.18984000600000 - 0.07123030281239 0.40498631910000 - 0.03257134669683 0.40123628610000 - 0.01539858349470 0.10518551890000 -# -Li GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3 - 2 - 1 0 0 6 1 - 15.57528310190776 -0.00415127781900 - 2.85634856362164 -0.02067024148000 - 0.80269556900593 -0.05150303337000 - 0.11478724851233 0.33462711740000 - 0.05209751309630 0.56210613010000 - 0.02484500960081 0.17129946970000 - 2 1 1 6 1 - 1.82617766152022 0.00792423364600 - 0.47622999770745 0.05144104825000 - 0.17039963074504 0.18984000600000 - 0.07123030281239 0.40498631910000 - 0.03257134669683 0.40123628610000 - 0.01539858349470 0.10518551890000 -# -Be GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2 - 2 - 1 0 0 6 1 - 29.64077982394047 -0.00415127781900 - 5.43581765549849 -0.02067024148000 - 1.52758203307670 -0.05150303337000 - 0.21844762226718 0.33462711740000 - 0.09914496609524 0.56210613010000 - 0.04728167407828 0.17129946970000 - 2 1 1 6 1 - 5.28868262657173 0.00792423364600 - 1.37918088047964 0.05144104825000 - 0.49348406000396 0.18984000600000 - 0.20628576994845 0.40498631910000 - 0.09432790633097 0.40123628610000 - 0.04459490591647 0.10518551890000 -# -Be GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4 - 2 - 1 0 0 6 1 - 29.64077982394047 -0.00415127781900 - 5.43581765549849 -0.02067024148000 - 1.52758203307670 -0.05150303337000 - 0.21844762226718 0.33462711740000 - 0.09914496609524 0.56210613010000 - 0.04728167407828 0.17129946970000 - 2 1 1 6 1 - 5.28868262657173 0.00792423364600 - 1.37918088047964 0.05144104825000 - 0.49348406000396 0.18984000600000 - 0.20628576994845 0.40498631910000 - 0.09432790633097 0.40123628610000 - 0.04459490591647 0.10518551890000 -# -B GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3 - 2 - 1 0 0 6 1 - 60.59558741754666 -0.00415127781900 - 11.11261464394945 -0.02067024148000 - 3.12288445758128 -0.05150303337000 - 0.44657941086135 0.33462711740000 - 0.20268520247168 0.56210613010000 - 0.09665942771669 0.17129946970000 - 2 1 1 6 1 - 12.85050651234779 0.00792423364600 - 3.35115077567017 0.05144104825000 - 1.19907367762232 0.18984000600000 - 0.50123571734264 0.40498631910000 - 0.22919911444714 0.40123628610000 - 0.10835725441680 0.10518551890000 -# -C GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4 - 2 - 1 0 0 6 1 - 121.67616090225562 -0.00415127781900 - 22.31417080165835 -0.02067024148000 - 6.27076339934585 -0.05150303337000 - 0.89673308845365 0.33462711740000 - 0.40699262701279 0.56210613010000 - 0.19409248397137 0.17129946970000 - 2 1 1 6 1 - 19.01324635812000 0.00792423364600 - 4.95826800444000 0.05144104825000 - 1.77411553484400 0.18984000600000 - 0.74161420549200 0.40498631910000 - 0.33911653395600 0.40123628610000 - 0.16032233211480 0.10518551890000 -# -N GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5 - 2 - 1 0 0 6 1 - 151.57636225497740 -0.00415127781900 - 27.79756372794060 -0.02067024148000 - 7.81171510989775 -0.05150303337000 - 1.11709260428314 0.33462711740000 - 0.50700532799315 0.56210613010000 - 0.24178797591293 0.17129946970000 - 2 1 1 6 1 - 23.81076612927120 0.00792423364600 - 6.20936360031695 0.05144104825000 - 2.22176945960818 0.18984000600000 - 0.92874210287471 0.40498631910000 - 0.42468415590413 0.40123628610000 - 0.20077568466652 0.10518551890000 -# -O GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6 - 2 - 1 0 0 6 1 - 164.79033757192514 -0.00415127781900 - 30.22087245172697 -0.02067024148000 - 8.49271714154419 -0.05150303337000 - 1.21447740676911 0.33462711740000 - 0.55120454078593 0.56210613010000 - 0.26286633073104 0.17129946970000 - 2 1 1 6 1 - 26.79968305797124 0.00792423364600 - 6.98881235390517 0.05144104825000 - 2.50066365030488 0.18984000600000 - 1.04532520560260 0.40498631910000 - 0.47799389218229 0.40123628610000 - 0.22597864703712 0.10518551890000 -# -F GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7 - 2 - 1 0 0 6 1 - 161.64697187254677 -0.00415127781900 - 29.64441114173915 -0.02067024148000 - 8.33071907690888 -0.05150303337000 - 1.19131132385820 0.33462711740000 - 0.54069034758518 0.56210613010000 - 0.25785217140765 0.17129946970000 - 2 1 1 6 1 - 31.27037002100581 0.00792423364600 - 8.15467659976629 0.05144104825000 - 2.91782098594088 0.18984000600000 - 1.21970494579244 0.40498631910000 - 0.55773218824971 0.40123628610000 - 0.26367609999012 0.10518551890000 -# -Ne GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8 - 3 - 1 0 0 6 1 - 263.33098726705259 -0.00415127781900 - 48.29222572173875 -0.02067024148000 - 13.57115728030198 -0.05150303337000 - 1.94070562176288 0.33462711740000 - 0.88081156971893 0.56210613010000 - 0.42005406027195 0.17129946970000 - 2 1 1 6 1 - 31.36939079325963 0.00792423364600 - 8.18049920352335 0.05144104825000 - 2.92706055960541 0.18984000600000 - 1.22356726419715 0.40498631910000 - 0.55949830332779 0.40123628610000 - 0.26451105688472 0.10518551890000 - 3 2 2 6 1 - 19.72635715653271 0.00728382811200 - 6.32744744300781 0.05386799363000 - 2.62510587567788 0.20721391490000 - 1.23601200727980 0.42662690920000 - 0.62451955581128 0.38431002040000 - 0.32174259960189 0.08902827546000 -# -Na GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 1.90939054451036 -0.00677559694700 - 0.53673659694483 -0.05639325779000 - 0.20962545414702 -0.15878560860000 - 0.05038389111042 0.55345276510000 - 0.02798646749751 0.50153510200000 - 0.01589533825255 0.07223633674000 - 2 1 1 6 1 - 1.67046565414049 -0.00332992984000 - 0.44106935288176 -0.01419488340000 - 0.07396519717333 0.16393957700000 - 0.03723012431241 0.44853582560000 - 0.01998913964869 0.39088130500000 - 0.01090652057733 0.07411456232000 -# -Na GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9 - 2 - 1 0 0 6 1 - 1.90939054451036 -0.00677559694700 - 0.53673659694483 -0.05639325779000 - 0.20962545414702 -0.15878560860000 - 0.05038389111042 0.55345276510000 - 0.02798646749751 0.50153510200000 - 0.01589533825255 0.07223633674000 - 2 1 1 6 1 - 1.67046565414049 -0.00332992984000 - 0.44106935288176 -0.01419488340000 - 0.07396519717333 0.16393957700000 - 0.03723012431241 0.44853582560000 - 0.01998913964869 0.39088130500000 - 0.01090652057733 0.07411456232000 -# -Mg GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2 - 3 - 1 0 0 6 1 - 4.58989295490002 -0.00677559694700 - 1.29023553198008 -0.05639325779000 - 0.50390864138476 -0.15878560860000 - 0.12111543524348 0.55345276510000 - 0.06727533577071 0.50153510200000 - 0.03821004627414 0.07223633674000 - 2 1 1 6 1 - 2.61613309164780 -0.00332992984000 - 0.69076315752170 -0.01419488340000 - 0.11583764052602 0.16393957700000 - 0.05830647279604 0.44853582560000 - 0.03130519300346 0.39088130500000 - 0.01708081176429 0.07411456232000 - 3 2 2 6 1 - 4.20522179987000 0.00728382811200 - 1.34887144715700 0.05386799363000 - 0.55961434581000 0.20721391490000 - 0.26349034424700 0.42662690920000 - 0.13313371697080 0.38431002040000 - 0.06858838573470 0.08902827546000 -# -Mg GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10 - 3 - 1 0 0 6 1 - 4.58989295490002 -0.00677559694700 - 1.29023553198008 -0.05639325779000 - 0.50390864138476 -0.15878560860000 - 0.12111543524348 0.55345276510000 - 0.06727533577071 0.50153510200000 - 0.03821004627414 0.07223633674000 - 2 1 1 6 1 - 2.61613309164780 -0.00332992984000 - 0.69076315752170 -0.01419488340000 - 0.11583764052602 0.16393957700000 - 0.05830647279604 0.44853582560000 - 0.03130519300346 0.39088130500000 - 0.01708081176429 0.07411456232000 - 3 2 2 6 1 - 4.20522179987000 0.00728382811200 - 1.34887144715700 0.05386799363000 - 0.55961434581000 0.20721391490000 - 0.26349034424700 0.42662690920000 - 0.13313371697080 0.38431002040000 - 0.06858838573470 0.08902827546000 -# -Al GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3 - 3 - 1 0 0 6 1 - 5.98748859227466 -0.00677559694700 - 1.68310472705707 -0.05639325779000 - 0.65734588398600 -0.15878560860000 - 0.15799437895268 0.55345276510000 - 0.08776028317579 0.50153510200000 - 0.04984478253081 0.07223633674000 - 2 1 1 6 1 - 9.82811436727849 -0.00332992984000 - 2.59501297334596 -0.01419488340000 - 0.43517112442027 0.16393957700000 - 0.21904186939936 0.44853582560000 - 0.11760526179267 0.39088130500000 - 0.06416805476805 0.07411456232000 - 3 2 2 6 1 - 2.48829692300000 0.00728382811200 - 0.79814878530000 0.05386799363000 - 0.33113274900000 0.20721391490000 - 0.15591144630000 0.42662690920000 - 0.07877734732000 0.38431002040000 - 0.04058484363000 0.08902827546000 -# -Si GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4 - 3 - 1 0 0 6 1 - 10.29951642632397 -0.00677559694700 - 2.89523136727383 -0.05639325779000 - 1.13074866457795 -0.15878560860000 - 0.27177767042255 0.55345276510000 - 0.15096287269993 0.50153510200000 - 0.08574165086595 0.07223633674000 - 2 1 1 6 1 - 15.00514413550253 -0.00332992984000 - 3.96195467852879 -0.01419488340000 - 0.66440063693958 0.16393957700000 - 0.33442374592121 0.44853582560000 - 0.17955467736190 0.39088130500000 - 0.09796903807867 0.07411456232000 - 3 2 2 6 1 - 3.88796394218750 0.00728382811200 - 1.24710747703125 0.05386799363000 - 0.51739492031250 0.20721391490000 - 0.24361163484375 0.42662690920000 - 0.12308960518750 0.38431002040000 - 0.06341381817187 0.08902827546000 -# -P GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5 - 3 - 1 0 0 6 1 - 10.80522476896316 -0.00677559694700 - 3.03738781381912 -0.05639325779000 - 1.18626865303524 -0.15878560860000 - 0.28512200908727 0.55345276510000 - 0.15837518032614 0.50153510200000 - 0.08995158328993 0.07223633674000 - 2 1 1 6 1 - 18.39419334353877 -0.00332992984000 - 4.85679842306666 -0.01419488340000 - 0.81446160483867 0.16393957700000 - 0.40995641132102 0.44853582560000 - 0.22010874546131 0.39088130500000 - 0.12009624245034 0.07411456232000 - 3 2 2 6 1 - 3.39188041118008 0.00728382811200 - 1.08798319245691 0.05386799363000 - 0.45137807889871 0.20721391490000 - 0.21252808525204 0.42662690920000 - 0.10738402589723 0.38431002040000 - 0.05532255207447 0.08902827546000 -# -S GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6 - 3 - 1 0 0 6 1 - 12.84887751378013 -0.00677559694700 - 3.61186600150246 -0.05639325779000 - 1.41063429472272 -0.15878560860000 - 0.33904873332836 0.55345276510000 - 0.18832956618159 0.50153510200000 - 0.10696463059082 0.07223633674000 - 2 1 1 6 1 - 20.83609142665615 -0.00332992984000 - 5.50155661049432 -0.01419488340000 - 0.92258443439058 0.16393957700000 - 0.46437966089060 0.44853582560000 - 0.24932900609362 0.39088130500000 - 0.13603946859524 0.07411456232000 - 3 2 2 6 1 - 7.21281018650462 0.00728382811200 - 2.31358871835013 0.05386799363000 - 0.95985235644343 0.20721391490000 - 0.45193950033483 0.42662690920000 - 0.22835138683146 0.38431002040000 - 0.11764302356619 0.08902827546000 -# -Cl GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7 - 3 - 1 0 0 6 1 - 20.21601962589866 -0.00677559694700 - 5.68279632942101 -0.05639325779000 - 2.21944761762231 -0.15878560860000 - 0.53344860979111 0.55345276510000 - 0.29631181416282 0.50153510200000 - 0.16829478442626 0.07223633674000 - 2 1 1 6 1 - 24.56957280057699 -0.00332992984000 - 6.48734414195880 -0.01419488340000 - 1.08789623549258 0.16393957700000 - 0.54758878005125 0.44853582560000 - 0.29400462116785 0.39088130500000 - 0.16041548095371 0.07411456232000 - 3 2 2 6 1 - 15.25579007885373 0.00728382811200 - 4.89346356042932 0.05386799363000 - 2.03018042593053 0.20721391490000 - 0.95589568658695 0.42662690920000 - 0.48298523483038 0.38431002040000 - 0.24882635552027 0.08902827546000 -# -Ar GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8 - 3 - 1 0 0 6 1 - 17.76406742790991 -0.00677559694700 - 4.99354368678924 -0.05639325779000 - 1.95025617612914 -0.15878560860000 - 0.46874791620770 0.55345276510000 - 0.26037286982703 0.50153510200000 - 0.14788271646134 0.07223633674000 - 2 1 1 6 1 - 23.46024841102098 -0.00332992984000 - 6.19443839473518 -0.01419488340000 - 1.03877735837032 0.16393957700000 - 0.52286496437531 0.44853582560000 - 0.28073021466714 0.39088130500000 - 0.15317266859679 0.07411456232000 - 3 2 2 6 1 - 9.46690276540803 0.00728382811200 - 3.03661386746956 0.05386799363000 - 1.25981811424893 0.20721391490000 - 0.59317619553084 0.42662690920000 - 0.29971402540500 0.38431002040000 - 0.15440792649909 0.08902827546000 -# -K GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 2.48058190033104 0.00137481748800 - 0.27667494168707 -0.08666390043000 - 0.13181620625589 -0.31306273090000 - 0.04049593993760 0.78127873970000 - 0.02427301312332 0.43892479880000 - 0.01438006009617 0.02487178756000 - 2 1 1 6 1 - 0.95358848426302 -0.00166591357500 - 0.31767152026396 -0.01657464971000 - 0.13629284432256 -0.05958513378000 - 0.03530456470037 0.40531155540000 - 0.01978526075707 0.54339581890000 - 0.01124060082441 0.12049704910000 -# -K GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9 - 2 - 1 0 0 6 1 - 2.48058190033104 0.00137481748800 - 0.27667494168707 -0.08666390043000 - 0.13181620625589 -0.31306273090000 - 0.04049593993760 0.78127873970000 - 0.02427301312332 0.43892479880000 - 0.01438006009617 0.02487178756000 - 2 1 1 6 1 - 0.95358848426302 -0.00166591357500 - 0.31767152026396 -0.01657464971000 - 0.13629284432256 -0.05958513378000 - 0.03530456470037 0.40531155540000 - 0.01978526075707 0.54339581890000 - 0.01124060082441 0.12049704910000 -# -Ca GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2 - 3 - 1 0 0 6 1 - 5.19070533354043 0.00137481748800 - 0.57895209800588 -0.08666390043000 - 0.27583007227789 -0.31306273090000 - 0.08473918615336 0.78127873970000 - 0.05079213819285 0.43892479880000 - 0.03009078419377 0.02487178756000 - 2 1 1 6 1 - 1.47728911136152 -0.00166591357500 - 0.49213333174666 -0.01657464971000 - 0.21114342108464 -0.05958513378000 - 0.05469345516847 0.40531155540000 - 0.03065111498746 0.54339581890000 - 0.01741381893458 0.12049704910000 - 3 2 2 6 1 - 4.73871266016120 0.00728382811200 - 1.51999454672532 0.05386799363000 - 0.63060920719560 0.20721391490000 - 0.29691775833372 0.42662690920000 - 0.15002358023621 0.38431002040000 - 0.07728977620897 0.08902827546000 -# -Ca GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10 - 3 - 1 0 0 6 1 - 5.19070533354043 0.00137481748800 - 0.57895209800588 -0.08666390043000 - 0.27583007227789 -0.31306273090000 - 0.08473918615336 0.78127873970000 - 0.05079213819285 0.43892479880000 - 0.03009078419377 0.02487178756000 - 2 1 1 6 1 - 1.47728911136152 -0.00166591357500 - 0.49213333174666 -0.01657464971000 - 0.21114342108464 -0.05958513378000 - 0.05469345516847 0.40531155540000 - 0.03065111498746 0.54339581890000 - 0.01741381893458 0.12049704910000 - 3 2 2 6 1 - 4.73871266016120 0.00728382811200 - 1.51999454672532 0.05386799363000 - 0.63060920719560 0.20721391490000 - 0.29691775833372 0.42662690920000 - 0.15002358023621 0.38431002040000 - 0.07728977620897 0.08902827546000 -# -Sc GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3 - 3 - 3 2 2 6 1 - 14.81432456077280 0.00728382811200 - 4.75185860816208 0.05386799363000 - 1.97143193444640 0.20721391490000 - 0.92823438669168 0.42662690920000 - 0.46900881500435 0.38431002040000 - 0.24162592503557 0.08902827546000 - 1 0 0 6 1 - 5.96804129060562 0.00137481748800 - 0.66565327911325 -0.08666390043000 - 0.31713710464515 -0.31306273090000 - 0.09742933366450 0.78127873970000 - 0.05839853324256 0.43892479880000 - 0.03459704047824 0.02487178756000 - 2 1 1 6 1 - 2.48262222328931 -0.00166591357500 - 0.82704268028459 -0.01657464971000 - 0.35483193198585 -0.05958513378000 - 0.09191375352695 0.40531155540000 - 0.05150998450556 0.54339581890000 - 0.02926436913861 0.12049704910000 -# -Sc GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 14.81432456077280 0.00728382811200 - 4.75185860816208 0.05386799363000 - 1.97143193444640 0.20721391490000 - 0.92823438669168 0.42662690920000 - 0.46900881500435 0.38431002040000 - 0.24162592503557 0.08902827546000 - 1 0 0 6 1 - 5.96804129060562 0.00137481748800 - 0.66565327911325 -0.08666390043000 - 0.31713710464515 -0.31306273090000 - 0.09742933366450 0.78127873970000 - 0.05839853324256 0.43892479880000 - 0.03459704047824 0.02487178756000 - 2 1 1 6 1 - 2.48262222328931 -0.00166591357500 - 0.82704268028459 -0.01657464971000 - 0.35483193198585 -0.05958513378000 - 0.09191375352695 0.40531155540000 - 0.05150998450556 0.54339581890000 - 0.02926436913861 0.12049704910000 -# -Ti GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4 - 3 - 3 2 2 6 1 - 8.51614097886539 0.00728382811200 - 2.73164649881495 0.05386799363000 - 1.13329448231739 0.20721391490000 - 0.53360346373325 0.42662690920000 - 0.26961372234843 0.38431002040000 - 0.13890072634161 0.08902827546000 - 1 0 0 6 1 - 6.98567945380016 0.00137481748800 - 0.77915688059596 -0.08666390043000 - 0.37121361064385 -0.31306273090000 - 0.11404245735513 0.78127873970000 - 0.06835633567864 0.43892479880000 - 0.04049634093711 0.02487178756000 - 2 1 1 6 1 - 2.19050078261230 -0.00166591357500 - 0.72972747179266 -0.01657464971000 - 0.31308010434267 -0.05958513378000 - 0.08109858485310 0.40531155540000 - 0.04544898547725 0.54339581890000 - 0.02582093356751 0.12049704910000 -# -Ti GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12 - 3 - 3 2 2 6 1 - 8.51614097886539 0.00728382811200 - 2.73164649881495 0.05386799363000 - 1.13329448231739 0.20721391490000 - 0.53360346373325 0.42662690920000 - 0.26961372234843 0.38431002040000 - 0.13890072634161 0.08902827546000 - 1 0 0 6 1 - 6.98567945380016 0.00137481748800 - 0.77915688059596 -0.08666390043000 - 0.37121361064385 -0.31306273090000 - 0.11404245735513 0.78127873970000 - 0.06835633567864 0.43892479880000 - 0.04049634093711 0.02487178756000 - 2 1 1 6 1 - 2.19050078261230 -0.00166591357500 - 0.72972747179266 -0.01657464971000 - 0.31308010434267 -0.05958513378000 - 0.08109858485310 0.40531155540000 - 0.04544898547725 0.54339581890000 - 0.02582093356751 0.12049704910000 -# -V GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5 - 3 - 3 2 2 6 1 - 6.96937125736969 0.00728382811200 - 2.23550298678497 0.05386799363000 - 0.92745646306231 0.20721391490000 - 0.43668612957496 0.42662690920000 - 0.22064431903967 0.38431002040000 - 0.11367246411202 0.08902827546000 - 1 0 0 6 1 - 6.18498881469779 0.00137481748800 - 0.68985080452829 -0.08666390043000 - 0.32866552851159 -0.31306273090000 - 0.10097104051323 0.78127873970000 - 0.06052141017666 0.43892479880000 - 0.03585469636686 0.02487178756000 - 2 1 1 6 1 - 2.10269518659595 -0.00166591357500 - 0.70047655524478 -0.01657464971000 - 0.30053037809702 -0.05958513378000 - 0.07784777132423 0.40531155540000 - 0.04362717592126 0.54339581890000 - 0.02478590884641 0.12049704910000 -# -V GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13 - 3 - 3 2 2 6 1 - 6.96937125736969 0.00728382811200 - 2.23550298678497 0.05386799363000 - 0.92745646306231 0.20721391490000 - 0.43668612957496 0.42662690920000 - 0.22064431903967 0.38431002040000 - 0.11367246411202 0.08902827546000 - 1 0 0 6 1 - 6.18498881469779 0.00137481748800 - 0.68985080452829 -0.08666390043000 - 0.32866552851159 -0.31306273090000 - 0.10097104051323 0.78127873970000 - 0.06052141017666 0.43892479880000 - 0.03585469636686 0.02487178756000 - 2 1 1 6 1 - 2.10269518659595 -0.00166591357500 - 0.70047655524478 -0.01657464971000 - 0.30053037809702 -0.05958513378000 - 0.07784777132423 0.40531155540000 - 0.04362717592126 0.54339581890000 - 0.02478590884641 0.12049704910000 -# -Cr GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6 - 3 - 3 2 2 6 1 - 6.11943314091618 0.00728382811200 - 1.96287592650245 0.05386799363000 - 0.81435004783522 0.20721391490000 - 0.38343079666960 0.42662690920000 - 0.19373600694015 0.38431002040000 - 0.09980972722053 0.08902827546000 - 1 0 0 6 1 - 6.29503679318653 0.00137481748800 - 0.70212514952254 -0.08666390043000 - 0.33451339309070 -0.31306273090000 - 0.10276759330052 0.78127873970000 - 0.06159825268111 0.43892479880000 - 0.03649265012437 0.02487178756000 - 2 1 1 6 1 - 2.78876632207680 -0.00166591357500 - 0.92902929493716 -0.01657464971000 - 0.39858796583578 -0.05958513378000 - 0.10324808098753 0.40531155540000 - 0.05786192868662 0.54339581890000 - 0.03287309938862 0.12049704910000 -# -Cr GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14 - 3 - 3 2 2 6 1 - 6.11943314091618 0.00728382811200 - 1.96287592650245 0.05386799363000 - 0.81435004783522 0.20721391490000 - 0.38343079666960 0.42662690920000 - 0.19373600694015 0.38431002040000 - 0.09980972722053 0.08902827546000 - 1 0 0 6 1 - 6.29503679318653 0.00137481748800 - 0.70212514952254 -0.08666390043000 - 0.33451339309070 -0.31306273090000 - 0.10276759330052 0.78127873970000 - 0.06159825268111 0.43892479880000 - 0.03649265012437 0.02487178756000 - 2 1 1 6 1 - 2.78876632207680 -0.00166591357500 - 0.92902929493716 -0.01657464971000 - 0.39858796583578 -0.05958513378000 - 0.10324808098753 0.40531155540000 - 0.05786192868662 0.54339581890000 - 0.03287309938862 0.12049704910000 -# -Mn GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7 - 3 - 3 2 2 6 1 - 8.41751176266834 0.00728382811200 - 2.70001008582294 0.05386799363000 - 1.12016929488933 0.20721391490000 - 0.52742356470168 0.42662690920000 - 0.26649120592025 0.38431002040000 - 0.13729205525428 0.08902827546000 - 1 0 0 6 1 - 4.82904754231260 0.00137481748800 - 0.53861412396628 -0.08666390043000 - 0.25661185658576 -0.31306273090000 - 0.07883505850107 0.78127873970000 - 0.04725324100447 0.43892479880000 - 0.02799423548823 0.02487178756000 - 2 1 1 6 1 - 3.67571180800165 -0.00166591357500 - 1.22449985226332 -0.01657464971000 - 0.52535577504352 -0.05958513378000 - 0.13608533186701 0.40531155540000 - 0.07626446605565 0.54339581890000 - 0.04332813353052 0.12049704910000 -# -Mn GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15 - 3 - 3 2 2 6 1 - 8.41751176266834 0.00728382811200 - 2.70001008582294 0.05386799363000 - 1.12016929488933 0.20721391490000 - 0.52742356470168 0.42662690920000 - 0.26649120592025 0.38431002040000 - 0.13729205525428 0.08902827546000 - 1 0 0 6 1 - 4.82904754231260 0.00137481748800 - 0.53861412396628 -0.08666390043000 - 0.25661185658576 -0.31306273090000 - 0.07883505850107 0.78127873970000 - 0.04725324100447 0.43892479880000 - 0.02799423548823 0.02487178756000 - 2 1 1 6 1 - 3.67571180800165 -0.00166591357500 - 1.22449985226332 -0.01657464971000 - 0.52535577504352 -0.05958513378000 - 0.13608533186701 0.40531155540000 - 0.07626446605565 0.54339581890000 - 0.04332813353052 0.12049704910000 -# -Fe GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8 - 3 - 3 2 2 6 1 - 9.08752979658463 0.00728382811200 - 2.91492578778613 0.05386799363000 - 1.20933265453485 0.20721391490000 - 0.56940548404153 0.42662690920000 - 0.28770340245540 0.38431002040000 - 0.14822024347990 0.08902827546000 - 1 0 0 6 1 - 3.37924565305898 0.00137481748800 - 0.37690857692770 -0.08666390043000 - 0.17957050397470 -0.31306273090000 - 0.05516678525406 0.78127873970000 - 0.03306662604958 0.43892479880000 - 0.01958965981499 0.02487178756000 - 2 1 1 6 1 - 4.00432631196289 -0.00166591357500 - 1.33397209398700 -0.01657464971000 - 0.57232342007034 -0.05958513378000 - 0.14825157779808 0.40531155540000 - 0.08308263107833 0.54339581890000 - 0.04720173784212 0.12049704910000 -# -Fe GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16 - 3 - 3 2 2 6 1 - 9.08752979658463 0.00728382811200 - 2.91492578778613 0.05386799363000 - 1.20933265453485 0.20721391490000 - 0.56940548404153 0.42662690920000 - 0.28770340245540 0.38431002040000 - 0.14822024347990 0.08902827546000 - 1 0 0 6 1 - 3.37924565305898 0.00137481748800 - 0.37690857692770 -0.08666390043000 - 0.17957050397470 -0.31306273090000 - 0.05516678525406 0.78127873970000 - 0.03306662604958 0.43892479880000 - 0.01958965981499 0.02487178756000 - 2 1 1 6 1 - 4.00432631196289 -0.00166591357500 - 1.33397209398700 -0.01657464971000 - 0.57232342007034 -0.05958513378000 - 0.14825157779808 0.40531155540000 - 0.08308263107833 0.54339581890000 - 0.04720173784212 0.12049704910000 -# -Co GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9 - 3 - 3 2 2 6 1 - 13.46824257053888 0.00728382811200 - 4.32008790769274 0.05386799363000 - 1.79230064762708 0.20721391490000 - 0.84389172324349 0.42662690920000 - 0.42639301321410 0.38431002040000 - 0.21967093783857 0.08902827546000 - 1 0 0 6 1 - 6.93102222760605 0.00137481748800 - 0.77306061549460 -0.08666390043000 - 0.36830916785951 -0.31306273090000 - 0.11315016843339 0.78127873970000 - 0.06782150327963 0.43892479880000 - 0.04017949020251 0.02487178756000 - 2 1 1 6 1 - 4.03042144631739 -0.00166591357500 - 1.34266523692936 -0.01657464971000 - 0.57605310026557 -0.05958513378000 - 0.14921769407820 0.40531155540000 - 0.08362405858738 0.54339581890000 - 0.04750933907010 0.12049704910000 -# -Co GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17 - 3 - 3 2 2 6 1 - 13.46824257053888 0.00728382811200 - 4.32008790769274 0.05386799363000 - 1.79230064762708 0.20721391490000 - 0.84389172324349 0.42662690920000 - 0.42639301321410 0.38431002040000 - 0.21967093783857 0.08902827546000 - 1 0 0 6 1 - 6.93102222760605 0.00137481748800 - 0.77306061549460 -0.08666390043000 - 0.36830916785951 -0.31306273090000 - 0.11315016843339 0.78127873970000 - 0.06782150327963 0.43892479880000 - 0.04017949020251 0.02487178756000 - 2 1 1 6 1 - 4.03042144631739 -0.00166591357500 - 1.34266523692936 -0.01657464971000 - 0.57605310026557 -0.05958513378000 - 0.14921769407820 0.40531155540000 - 0.08362405858738 0.54339581890000 - 0.04750933907010 0.12049704910000 -# -Ni GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10 - 3 - 3 2 2 6 1 - 14.70228832379658 0.00728382811200 - 4.71592174482973 0.05386799363000 - 1.95652259352545 0.20721391490000 - 0.92121443196541 0.42662690920000 - 0.46546184379239 0.38431002040000 - 0.23979858155556 0.08902827546000 - 1 0 0 6 1 - 6.98531828991168 0.00137481748800 - 0.77911659771000 -0.08666390043000 - 0.37119441867377 -0.31306273090000 - 0.11403656129052 0.78127873970000 - 0.06835280161439 0.43892479880000 - 0.04049424725158 0.02487178756000 - 2 1 1 6 1 - 4.14523714738014 -0.00166591357500 - 1.38091410308987 -0.01657464971000 - 0.59246328005379 -0.05958513378000 - 0.15346849871111 0.40531155540000 - 0.08600627966284 0.54339581890000 - 0.04886275040561 0.12049704910000 -# -Ni GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18 - 3 - 3 2 2 6 1 - 14.70228832379658 0.00728382811200 - 4.71592174482973 0.05386799363000 - 1.95652259352545 0.20721391490000 - 0.92121443196541 0.42662690920000 - 0.46546184379239 0.38431002040000 - 0.23979858155556 0.08902827546000 - 1 0 0 6 1 - 6.98531828991168 0.00137481748800 - 0.77911659771000 -0.08666390043000 - 0.37119441867377 -0.31306273090000 - 0.11403656129052 0.78127873970000 - 0.06835280161439 0.43892479880000 - 0.04049424725158 0.02487178756000 - 2 1 1 6 1 - 4.14523714738014 -0.00166591357500 - 1.38091410308987 -0.01657464971000 - 0.59246328005379 -0.05958513378000 - 0.15346849871111 0.40531155540000 - 0.08600627966284 0.54339581890000 - 0.04886275040561 0.12049704910000 -# -Cu GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1 - 3 - 3 2 2 6 1 - 14.04057353015881 0.00728382811200 - 4.50366939910876 0.05386799363000 - 1.86846419637602 0.20721391490000 - 0.87975277617966 0.42662690920000 - 0.44451252072594 0.38431002040000 - 0.22900582158418 0.08902827546000 - 1 0 0 6 1 - 7.77528535827631 0.00137481748800 - 0.86722660631134 -0.08666390043000 - 0.41317265853959 -0.31306273090000 - 0.12693291393621 0.78127873970000 - 0.07608279473207 0.43892479880000 - 0.04507372673402 0.02487178756000 - 2 1 1 6 1 - 9.41322731526244 -0.00166591357500 - 3.13585396759559 -0.01657464971000 - 1.34539746046062 -0.05958513378000 - 0.34850451560117 0.40531155540000 - 0.19530768258169 0.54339581890000 - 0.11096015992901 0.12049704910000 -# -Cu GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 14.04057353015881 0.00728382811200 - 4.50366939910876 0.05386799363000 - 1.86846419637602 0.20721391490000 - 0.87975277617966 0.42662690920000 - 0.44451252072594 0.38431002040000 - 0.22900582158418 0.08902827546000 - 1 0 0 6 1 - 7.77528535827631 0.00137481748800 - 0.86722660631134 -0.08666390043000 - 0.41317265853959 -0.31306273090000 - 0.12693291393621 0.78127873970000 - 0.07608279473207 0.43892479880000 - 0.04507372673402 0.02487178756000 - 2 1 1 6 1 - 9.41322731526244 -0.00166591357500 - 3.13585396759559 -0.01657464971000 - 1.34539746046062 -0.05958513378000 - 0.34850451560117 0.40531155540000 - 0.19530768258169 0.54339581890000 - 0.11096015992901 0.12049704910000 -# -Cu GFN2-GTH-q19 GFN2-xTB-GTH-q19 GFN2-xTB-STO6G-GTH-q19 GFN2-UZH-q19 GFN2-xTB-UZH-q19 GFN2-xTB-STO6G-UZH-q19 GFN2-q19 GFN2-xTB-q19 GFN2-xTB-STO6G-q19 - 3 - 3 2 2 6 1 - 14.04057353015881 0.00728382811200 - 4.50366939910876 0.05386799363000 - 1.86846419637602 0.20721391490000 - 0.87975277617966 0.42662690920000 - 0.44451252072594 0.38431002040000 - 0.22900582158418 0.08902827546000 - 1 0 0 6 1 - 7.77528535827631 0.00137481748800 - 0.86722660631134 -0.08666390043000 - 0.41317265853959 -0.31306273090000 - 0.12693291393621 0.78127873970000 - 0.07608279473207 0.43892479880000 - 0.04507372673402 0.02487178756000 - 2 1 1 6 1 - 9.41322731526244 -0.00166591357500 - 3.13585396759559 -0.01657464971000 - 1.34539746046062 -0.05958513378000 - 0.34850451560117 0.40531155540000 - 0.19530768258169 0.54339581890000 - 0.11096015992901 0.12049704910000 -# -Zn GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2 - 2 - 1 0 0 6 1 - 8.96050909212312 0.00137481748800 - 0.99942208326956 -0.08666390043000 - 0.47615453232465 -0.31306273090000 - 0.14628190182170 0.78127873970000 - 0.08768045705553 0.43892479880000 - 0.05194452931379 0.02487178756000 - 2 1 1 6 1 - 3.30736882984709 -0.00166591357500 - 1.10179275608929 -0.01657464971000 - 0.47270988742280 -0.05958513378000 - 0.12244822454159 0.40531155540000 - 0.06862200603113 0.54339581890000 - 0.03898622247325 0.12049704910000 -# -Zn GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12 - 2 - 1 0 0 6 1 - 8.96050909212312 0.00137481748800 - 0.99942208326956 -0.08666390043000 - 0.47615453232465 -0.31306273090000 - 0.14628190182170 0.78127873970000 - 0.08768045705553 0.43892479880000 - 0.05194452931379 0.02487178756000 - 2 1 1 6 1 - 3.30736882984709 -0.00166591357500 - 1.10179275608929 -0.01657464971000 - 0.47270988742280 -0.05958513378000 - 0.12244822454159 0.40531155540000 - 0.06862200603113 0.54339581890000 - 0.03898622247325 0.12049704910000 -# -Zn GFN2-GTH-q20 GFN2-xTB-GTH-q20 GFN2-xTB-STO6G-GTH-q20 GFN2-UZH-q20 GFN2-xTB-UZH-q20 GFN2-xTB-STO6G-UZH-q20 GFN2-q20 GFN2-xTB-q20 GFN2-xTB-STO6G-q20 - 2 - 1 0 0 6 1 - 8.96050909212312 0.00137481748800 - 0.99942208326956 -0.08666390043000 - 0.47615453232465 -0.31306273090000 - 0.14628190182170 0.78127873970000 - 0.08768045705553 0.43892479880000 - 0.05194452931379 0.02487178756000 - 2 1 1 6 1 - 3.30736882984709 -0.00166591357500 - 1.10179275608929 -0.01657464971000 - 0.47270988742280 -0.05958513378000 - 0.12244822454159 0.40531155540000 - 0.06862200603113 0.54339581890000 - 0.03898622247325 0.12049704910000 -# -Ga GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3 - 3 - 1 0 0 6 1 - 9.57425274743776 0.00137481748800 - 1.06787678336325 -0.08666390043000 - 0.50876839613072 -0.31306273090000 - 0.15630137596177 0.78127873970000 - 0.09368606718992 0.43892479880000 - 0.05550243266134 0.02487178756000 - 2 1 1 6 1 - 6.05339457013571 -0.00166591357500 - 2.01658376499670 -0.01657464971000 - 0.86518910136397 -0.05958513378000 - 0.22411392732303 0.40531155540000 - 0.12559714385404 0.54339581890000 - 0.07135550934020 0.12049704910000 - 3 2 2 6 1 - 5.10924896055000 -0.00047498428760 - 1.47916724523750 -0.00356677789100 - 0.24360763133700 0.11086704810000 - 0.12143684071575 0.41596469300000 - 0.06509369882925 0.46216725170000 - 0.03563973347917 0.10812501960000 -# -Ga GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13 - 3 - 1 0 0 6 1 - 9.57425274743776 0.00137481748800 - 1.06787678336325 -0.08666390043000 - 0.50876839613072 -0.31306273090000 - 0.15630137596177 0.78127873970000 - 0.09368606718992 0.43892479880000 - 0.05550243266134 0.02487178756000 - 2 1 1 6 1 - 6.05339457013571 -0.00166591357500 - 2.01658376499670 -0.01657464971000 - 0.86518910136397 -0.05958513378000 - 0.22411392732303 0.40531155540000 - 0.12559714385404 0.54339581890000 - 0.07135550934020 0.12049704910000 - 3 2 2 6 1 - 5.10924896055000 -0.00047498428760 - 1.47916724523750 -0.00356677789100 - 0.24360763133700 0.11086704810000 - 0.12143684071575 0.41596469300000 - 0.06509369882925 0.46216725170000 - 0.03563973347917 0.10812501960000 -# -Ga GFN2-GTH-q21 GFN2-xTB-GTH-q21 GFN2-xTB-STO6G-GTH-q21 GFN2-UZH-q21 GFN2-xTB-UZH-q21 GFN2-xTB-STO6G-UZH-q21 GFN2-q21 GFN2-xTB-q21 GFN2-xTB-STO6G-q21 - 3 - 1 0 0 6 1 - 9.57425274743776 0.00137481748800 - 1.06787678336325 -0.08666390043000 - 0.50876839613072 -0.31306273090000 - 0.15630137596177 0.78127873970000 - 0.09368606718992 0.43892479880000 - 0.05550243266134 0.02487178756000 - 2 1 1 6 1 - 6.05339457013571 -0.00166591357500 - 2.01658376499670 -0.01657464971000 - 0.86518910136397 -0.05958513378000 - 0.22411392732303 0.40531155540000 - 0.12559714385404 0.54339581890000 - 0.07135550934020 0.12049704910000 - 3 2 2 6 1 - 5.10924896055000 -0.00047498428760 - 1.47916724523750 -0.00356677789100 - 0.24360763133700 0.11086704810000 - 0.12143684071575 0.41596469300000 - 0.06509369882925 0.46216725170000 - 0.03563973347917 0.10812501960000 -# -Ge GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4 - 3 - 1 0 0 6 1 - 12.80788473036041 0.00137481748800 - 1.42854414943295 -0.08666390043000 - 0.68060110214204 -0.31306273090000 - 0.20909099219789 0.78127873970000 - 0.12532783299777 0.43892479880000 - 0.07424796258605 0.02487178756000 - 2 1 1 6 1 - 8.00591612249797 -0.00166591357500 - 2.66703256982516 -0.01657464971000 - 1.14425572220119 -0.05958513378000 - 0.29640184251059 0.40531155540000 - 0.16610848463133 0.54339581890000 - 0.09437121866698 0.12049704910000 - 3 2 2 6 1 - 5.60742969820000 -0.00047498428760 - 1.62339443695000 -0.00356677789100 - 0.26736075638800 0.11086704810000 - 0.13327762110300 0.41596469300000 - 0.07144070347700 0.46216725170000 - 0.03911480953270 0.10812501960000 -# -Ge GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14 - 3 - 1 0 0 6 1 - 12.80788473036041 0.00137481748800 - 1.42854414943295 -0.08666390043000 - 0.68060110214204 -0.31306273090000 - 0.20909099219789 0.78127873970000 - 0.12532783299777 0.43892479880000 - 0.07424796258605 0.02487178756000 - 2 1 1 6 1 - 8.00591612249797 -0.00166591357500 - 2.66703256982516 -0.01657464971000 - 1.14425572220119 -0.05958513378000 - 0.29640184251059 0.40531155540000 - 0.16610848463133 0.54339581890000 - 0.09437121866698 0.12049704910000 - 3 2 2 6 1 - 5.60742969820000 -0.00047498428760 - 1.62339443695000 -0.00356677789100 - 0.26736075638800 0.11086704810000 - 0.13327762110300 0.41596469300000 - 0.07144070347700 0.46216725170000 - 0.03911480953270 0.10812501960000 -# -Ge GFN2-GTH-q22 GFN2-xTB-GTH-q22 GFN2-xTB-STO6G-GTH-q22 GFN2-UZH-q22 GFN2-xTB-UZH-q22 GFN2-xTB-STO6G-UZH-q22 GFN2-q22 GFN2-xTB-q22 GFN2-xTB-STO6G-q22 - 3 - 1 0 0 6 1 - 12.80788473036041 0.00137481748800 - 1.42854414943295 -0.08666390043000 - 0.68060110214204 -0.31306273090000 - 0.20909099219789 0.78127873970000 - 0.12532783299777 0.43892479880000 - 0.07424796258605 0.02487178756000 - 2 1 1 6 1 - 8.00591612249797 -0.00166591357500 - 2.66703256982516 -0.01657464971000 - 1.14425572220119 -0.05958513378000 - 0.29640184251059 0.40531155540000 - 0.16610848463133 0.54339581890000 - 0.09437121866698 0.12049704910000 - 3 2 2 6 1 - 5.60742969820000 -0.00047498428760 - 1.62339443695000 -0.00356677789100 - 0.26736075638800 0.11086704810000 - 0.13327762110300 0.41596469300000 - 0.07144070347700 0.46216725170000 - 0.03911480953270 0.10812501960000 -# -As GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5 - 3 - 1 0 0 6 1 - 13.27143198623630 0.00137481748800 - 1.48024649797123 -0.08666390043000 - 0.70523364528916 -0.31306273090000 - 0.21665848345052 0.78127873970000 - 0.12986373992495 0.43892479880000 - 0.07693516972725 0.02487178756000 - 2 1 1 6 1 - 9.07999687495880 -0.00166591357500 - 3.02484400646829 -0.01657464971000 - 1.29777007687394 -0.05958513378000 - 0.33616737454507 0.40531155540000 - 0.18839374511034 0.54339581890000 - 0.10703214441308 0.12049704910000 - 3 2 2 6 1 - 5.01413820695116 -0.00047498428760 - 1.45163194357584 -0.00356677789100 - 0.23907277590565 0.11086704810000 - 0.11917624438852 0.41596469300000 - 0.06388195307210 0.46216725170000 - 0.03497628530207 0.10812501960000 -# -As GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15 - 3 - 1 0 0 6 1 - 13.27143198623630 0.00137481748800 - 1.48024649797123 -0.08666390043000 - 0.70523364528916 -0.31306273090000 - 0.21665848345052 0.78127873970000 - 0.12986373992495 0.43892479880000 - 0.07693516972725 0.02487178756000 - 2 1 1 6 1 - 9.07999687495880 -0.00166591357500 - 3.02484400646829 -0.01657464971000 - 1.29777007687394 -0.05958513378000 - 0.33616737454507 0.40531155540000 - 0.18839374511034 0.54339581890000 - 0.10703214441308 0.12049704910000 - 3 2 2 6 1 - 5.01413820695116 -0.00047498428760 - 1.45163194357584 -0.00356677789100 - 0.23907277590565 0.11086704810000 - 0.11917624438852 0.41596469300000 - 0.06388195307210 0.46216725170000 - 0.03497628530207 0.10812501960000 -# -As GFN2-GTH-q23 GFN2-xTB-GTH-q23 GFN2-xTB-STO6G-GTH-q23 GFN2-UZH-q23 GFN2-xTB-UZH-q23 GFN2-xTB-STO6G-UZH-q23 GFN2-q23 GFN2-xTB-q23 GFN2-xTB-STO6G-q23 - 3 - 1 0 0 6 1 - 13.27143198623630 0.00137481748800 - 1.48024649797123 -0.08666390043000 - 0.70523364528916 -0.31306273090000 - 0.21665848345052 0.78127873970000 - 0.12986373992495 0.43892479880000 - 0.07693516972725 0.02487178756000 - 2 1 1 6 1 - 9.07999687495880 -0.00166591357500 - 3.02484400646829 -0.01657464971000 - 1.29777007687394 -0.05958513378000 - 0.33616737454507 0.40531155540000 - 0.18839374511034 0.54339581890000 - 0.10703214441308 0.12049704910000 - 3 2 2 6 1 - 5.01413820695116 -0.00047498428760 - 1.45163194357584 -0.00356677789100 - 0.23907277590565 0.11086704810000 - 0.11917624438852 0.41596469300000 - 0.06388195307210 0.46216725170000 - 0.03497628530207 0.10812501960000 -# -Se GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6 - 3 - 1 0 0 6 1 - 16.09055782629277 0.00137481748800 - 1.79468138008580 -0.08666390043000 - 0.85503981502079 -0.31306273090000 - 0.26268121331089 0.78127873970000 - 0.15744947636156 0.43892479880000 - 0.09327778635009 0.02487178756000 - 2 1 1 6 1 - 11.05323475964953 -0.00166591357500 - 3.68219409931950 -0.01657464971000 - 1.57979760580051 -0.05958513378000 - 0.40922226742490 0.40531155540000 - 0.22933491284528 0.54339581890000 - 0.13029205134301 0.12049704910000 - 3 2 2 6 1 - 8.04474011018190 -0.00047498428760 - 2.32901472590375 -0.00356677789100 - 0.38357106848679 0.11086704810000 - 0.19120771583121 0.41596469300000 - 0.10249292879151 0.46216725170000 - 0.05611634814625 0.10812501960000 -# -Se GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16 - 3 - 1 0 0 6 1 - 16.09055782629277 0.00137481748800 - 1.79468138008580 -0.08666390043000 - 0.85503981502079 -0.31306273090000 - 0.26268121331089 0.78127873970000 - 0.15744947636156 0.43892479880000 - 0.09327778635009 0.02487178756000 - 2 1 1 6 1 - 11.05323475964953 -0.00166591357500 - 3.68219409931950 -0.01657464971000 - 1.57979760580051 -0.05958513378000 - 0.40922226742490 0.40531155540000 - 0.22933491284528 0.54339581890000 - 0.13029205134301 0.12049704910000 - 3 2 2 6 1 - 8.04474011018190 -0.00047498428760 - 2.32901472590375 -0.00356677789100 - 0.38357106848679 0.11086704810000 - 0.19120771583121 0.41596469300000 - 0.10249292879151 0.46216725170000 - 0.05611634814625 0.10812501960000 -# -Se GFN2-GTH-q24 GFN2-xTB-GTH-q24 GFN2-xTB-STO6G-GTH-q24 GFN2-UZH-q24 GFN2-xTB-UZH-q24 GFN2-xTB-STO6G-UZH-q24 GFN2-q24 GFN2-xTB-q24 GFN2-xTB-STO6G-q24 - 3 - 1 0 0 6 1 - 16.09055782629277 0.00137481748800 - 1.79468138008580 -0.08666390043000 - 0.85503981502079 -0.31306273090000 - 0.26268121331089 0.78127873970000 - 0.15744947636156 0.43892479880000 - 0.09327778635009 0.02487178756000 - 2 1 1 6 1 - 11.05323475964953 -0.00166591357500 - 3.68219409931950 -0.01657464971000 - 1.57979760580051 -0.05958513378000 - 0.40922226742490 0.40531155540000 - 0.22933491284528 0.54339581890000 - 0.13029205134301 0.12049704910000 - 3 2 2 6 1 - 8.04474011018190 -0.00047498428760 - 2.32901472590375 -0.00356677789100 - 0.38357106848679 0.11086704810000 - 0.19120771583121 0.41596469300000 - 0.10249292879151 0.46216725170000 - 0.05611634814625 0.10812501960000 -# -Br GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7 - 3 - 1 0 0 6 1 - 13.95412044852484 0.00137481748800 - 1.55639104714693 -0.08666390043000 - 0.74151118288691 -0.31306273090000 - 0.22780349380524 0.78127873970000 - 0.13654398942691 0.43892479880000 - 0.08089274964564 0.02487178756000 - 2 1 1 6 1 - 12.23947133046073 -0.00166591357500 - 4.07736830817495 -0.01657464971000 - 1.74934197314913 -0.05958513378000 - 0.45314012765002 0.40531155540000 - 0.25394720657616 0.54339581890000 - 0.14427503456466 0.12049704910000 - 3 2 2 6 1 - 15.77571666140881 -0.00047498428760 - 4.56719246524864 -0.00356677789100 - 0.75218197394627 0.11086704810000 - 0.37495788640961 0.41596469300000 - 0.20098839518339 0.46216725170000 - 0.11004402830961 0.10812501960000 -# -Br GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17 - 3 - 1 0 0 6 1 - 13.95412044852484 0.00137481748800 - 1.55639104714693 -0.08666390043000 - 0.74151118288691 -0.31306273090000 - 0.22780349380524 0.78127873970000 - 0.13654398942691 0.43892479880000 - 0.08089274964564 0.02487178756000 - 2 1 1 6 1 - 12.23947133046073 -0.00166591357500 - 4.07736830817495 -0.01657464971000 - 1.74934197314913 -0.05958513378000 - 0.45314012765002 0.40531155540000 - 0.25394720657616 0.54339581890000 - 0.14427503456466 0.12049704910000 - 3 2 2 6 1 - 15.77571666140881 -0.00047498428760 - 4.56719246524864 -0.00356677789100 - 0.75218197394627 0.11086704810000 - 0.37495788640961 0.41596469300000 - 0.20098839518339 0.46216725170000 - 0.11004402830961 0.10812501960000 -# -Br GFN2-GTH-q25 GFN2-xTB-GTH-q25 GFN2-xTB-STO6G-GTH-q25 GFN2-UZH-q25 GFN2-xTB-UZH-q25 GFN2-xTB-STO6G-UZH-q25 GFN2-q25 GFN2-xTB-q25 GFN2-xTB-STO6G-q25 - 3 - 1 0 0 6 1 - 13.95412044852484 0.00137481748800 - 1.55639104714693 -0.08666390043000 - 0.74151118288691 -0.31306273090000 - 0.22780349380524 0.78127873970000 - 0.13654398942691 0.43892479880000 - 0.08089274964564 0.02487178756000 - 2 1 1 6 1 - 12.23947133046073 -0.00166591357500 - 4.07736830817495 -0.01657464971000 - 1.74934197314913 -0.05958513378000 - 0.45314012765002 0.40531155540000 - 0.25394720657616 0.54339581890000 - 0.14427503456466 0.12049704910000 - 3 2 2 6 1 - 15.77571666140881 -0.00047498428760 - 4.56719246524864 -0.00356677789100 - 0.75218197394627 0.11086704810000 - 0.37495788640961 0.41596469300000 - 0.20098839518339 0.46216725170000 - 0.11004402830961 0.10812501960000 -# -Kr GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8 - 3 - 1 0 0 6 1 - 19.33674157668442 0.00137481748800 - 2.15674872393172 -0.08666390043000 - 1.02753951226080 -0.31306273090000 - 0.31567573937944 0.78127873970000 - 0.18921406384140 0.43892479880000 - 0.11209607951252 0.02487178756000 - 2 1 1 6 1 - 11.67686273329410 -0.00166591357500 - 3.88994497900836 -0.01657464971000 - 1.66893042538655 -0.05958513378000 - 0.43231075318982 0.40531155540000 - 0.24227408134153 0.54339581890000 - 0.13764318155311 0.12049704910000 - 3 2 2 6 1 - 16.46633812376135 -0.00047498428760 - 4.76713274098340 -0.00356677789100 - 0.78511062156028 0.11086704810000 - 0.39137260590481 0.41596469300000 - 0.20978716498742 0.46216725170000 - 0.11486148094174 0.10812501960000 -# -Kr GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18 - 3 - 1 0 0 6 1 - 19.33674157668442 0.00137481748800 - 2.15674872393172 -0.08666390043000 - 1.02753951226080 -0.31306273090000 - 0.31567573937944 0.78127873970000 - 0.18921406384140 0.43892479880000 - 0.11209607951252 0.02487178756000 - 2 1 1 6 1 - 11.67686273329410 -0.00166591357500 - 3.88994497900836 -0.01657464971000 - 1.66893042538655 -0.05958513378000 - 0.43231075318982 0.40531155540000 - 0.24227408134153 0.54339581890000 - 0.13764318155311 0.12049704910000 - 3 2 2 6 1 - 16.46633812376135 -0.00047498428760 - 4.76713274098340 -0.00356677789100 - 0.78511062156028 0.11086704810000 - 0.39137260590481 0.41596469300000 - 0.20978716498742 0.46216725170000 - 0.11486148094174 0.10812501960000 -# -Kr GFN2-GTH-q26 GFN2-xTB-GTH-q26 GFN2-xTB-STO6G-GTH-q26 GFN2-UZH-q26 GFN2-xTB-UZH-q26 GFN2-xTB-STO6G-UZH-q26 GFN2-q26 GFN2-xTB-q26 GFN2-xTB-STO6G-q26 - 3 - 1 0 0 6 1 - 19.33674157668442 0.00137481748800 - 2.15674872393172 -0.08666390043000 - 1.02753951226080 -0.31306273090000 - 0.31567573937944 0.78127873970000 - 0.18921406384140 0.43892479880000 - 0.11209607951252 0.02487178756000 - 2 1 1 6 1 - 11.67686273329410 -0.00166591357500 - 3.88994497900836 -0.01657464971000 - 1.66893042538655 -0.05958513378000 - 0.43231075318982 0.40531155540000 - 0.24227408134153 0.54339581890000 - 0.13764318155311 0.12049704910000 - 3 2 2 6 1 - 16.46633812376135 -0.00047498428760 - 4.76713274098340 -0.00356677789100 - 0.78511062156028 0.11086704810000 - 0.39137260590481 0.41596469300000 - 0.20978716498742 0.46216725170000 - 0.11486148094174 0.10812501960000 -# -Rb GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 1.45924609739258 0.00269543958200 - 0.52547523514387 0.01850157487000 - 0.19122941221930 -0.09588628125000 - 0.10980299633364 -0.52006735600000 - 0.03797404430100 1.08761949000000 - 0.02290661427694 0.31039643430000 - 2 1 1 6 1 - 2.86089482024653 0.00011632463870 - 0.26492763277321 -0.02920771322000 - 0.12743762752229 -0.13810512330000 - 0.04091563632208 0.57061348770000 - 0.02520406398285 0.47688081400000 - 0.01562568457717 0.06021665516000 -# -Rb GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9 - 2 - 1 0 0 6 1 - 1.45924609739258 0.00269543958200 - 0.52547523514387 0.01850157487000 - 0.19122941221930 -0.09588628125000 - 0.10980299633364 -0.52006735600000 - 0.03797404430100 1.08761949000000 - 0.02290661427694 0.31039643430000 - 2 1 1 6 1 - 2.86089482024653 0.00011632463870 - 0.26492763277321 -0.02920771322000 - 0.12743762752229 -0.13810512330000 - 0.04091563632208 0.57061348770000 - 0.02520406398285 0.47688081400000 - 0.01562568457717 0.06021665516000 -# -Sr GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2 - 3 - 1 0 0 6 1 - 2.83949140138979 0.00269543958200 - 1.02250224585175 0.01850157487000 - 0.37210602972300 -0.09588628125000 - 0.21366146840708 -0.52006735600000 - 0.07389224645614 1.08761949000000 - 0.04457310825812 0.31039643430000 - 2 1 1 6 1 - 3.26062950640112 0.00011632463870 - 0.30194429042550 -0.02920771322000 - 0.14524367886028 -0.13810512330000 - 0.04663251865144 0.57061348770000 - 0.02872566797007 0.47688081400000 - 0.01780896236711 0.06021665516000 - 3 2 2 6 1 - 10.42703869500000 -0.00047498428760 - 3.01870866375000 -0.00356677789100 - 0.49715843130000 0.11086704810000 - 0.24783028717500 0.41596469300000 - 0.13284428332500 0.46216725170000 - 0.07273414995750 0.10812501960000 -# -Sr GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10 - 3 - 1 0 0 6 1 - 2.83949140138979 0.00269543958200 - 1.02250224585175 0.01850157487000 - 0.37210602972300 -0.09588628125000 - 0.21366146840708 -0.52006735600000 - 0.07389224645614 1.08761949000000 - 0.04457310825812 0.31039643430000 - 2 1 1 6 1 - 3.26062950640112 0.00011632463870 - 0.30194429042550 -0.02920771322000 - 0.14524367886028 -0.13810512330000 - 0.04663251865144 0.57061348770000 - 0.02872566797007 0.47688081400000 - 0.01780896236711 0.06021665516000 - 3 2 2 6 1 - 10.42703869500000 -0.00047498428760 - 3.01870866375000 -0.00356677789100 - 0.49715843130000 0.11086704810000 - 0.24783028717500 0.41596469300000 - 0.13284428332500 0.46216725170000 - 0.07273414995750 0.10812501960000 -# -Y GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3 - 3 - 3 2 2 6 1 - 33.04051879760021 -0.00047498428760 - 9.56548673756605 -0.00356677789100 - 1.57536314722126 0.11086704810000 - 0.78530841800240 0.41596469300000 - 0.42094828347171 0.46216725170000 - 0.23047522112396 0.10812501960000 - 1 0 0 6 1 - 3.76440910258657 0.00269543958200 - 1.35556556354267 0.01850157487000 - 0.49331345913955 -0.09588628125000 - 0.28325818354299 -0.52006735600000 - 0.09796143247129 1.08761949000000 - 0.05909206640855 0.31039643430000 - 2 1 1 6 1 - 5.13207007746990 0.00011632463870 - 0.47524542574171 -0.02920771322000 - 0.22860638927457 -0.13810512330000 - 0.07339728513720 0.57061348770000 - 0.04521278506348 0.47688081400000 - 0.02803042869348 0.06021665516000 -# -Y GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 33.04051879760021 -0.00047498428760 - 9.56548673756605 -0.00356677789100 - 1.57536314722126 0.11086704810000 - 0.78530841800240 0.41596469300000 - 0.42094828347171 0.46216725170000 - 0.23047522112396 0.10812501960000 - 1 0 0 6 1 - 3.76440910258657 0.00269543958200 - 1.35556556354267 0.01850157487000 - 0.49331345913955 -0.09588628125000 - 0.28325818354299 -0.52006735600000 - 0.09796143247129 1.08761949000000 - 0.05909206640855 0.31039643430000 - 2 1 1 6 1 - 5.13207007746990 0.00011632463870 - 0.47524542574171 -0.02920771322000 - 0.22860638927457 -0.13810512330000 - 0.07339728513720 0.57061348770000 - 0.04521278506348 0.47688081400000 - 0.02803042869348 0.06021665516000 -# -Zr GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4 - 3 - 3 2 2 6 1 - 23.22511376102547 -0.00047498428760 - 6.72385076700695 -0.00356677789100 - 1.10736724605542 0.11086704810000 - 0.55201546493033 0.41596469300000 - 0.29589643646422 0.46216725170000 - 0.16200754178504 0.10812501960000 - 1 0 0 6 1 - 4.08716965588182 0.00269543958200 - 1.47179179703478 0.01850157487000 - 0.53561017043760 -0.09588628125000 - 0.30754474899172 -0.52006735600000 - 0.10636064873190 1.08761949000000 - 0.06415862201652 0.31039643430000 - 2 1 1 6 1 - 4.82142354902884 0.00011632463870 - 0.44647860466648 -0.02920771322000 - 0.21476874089183 -0.13810512330000 - 0.06895451419279 0.57061348770000 - 0.04247603468612 0.47688081400000 - 0.02633373413692 0.06021665516000 -# -Zr GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12 - 3 - 3 2 2 6 1 - 23.22511376102547 -0.00047498428760 - 6.72385076700695 -0.00356677789100 - 1.10736724605542 0.11086704810000 - 0.55201546493033 0.41596469300000 - 0.29589643646422 0.46216725170000 - 0.16200754178504 0.10812501960000 - 1 0 0 6 1 - 4.08716965588182 0.00269543958200 - 1.47179179703478 0.01850157487000 - 0.53561017043760 -0.09588628125000 - 0.30754474899172 -0.52006735600000 - 0.10636064873190 1.08761949000000 - 0.06415862201652 0.31039643430000 - 2 1 1 6 1 - 4.82142354902884 0.00011632463870 - 0.44647860466648 -0.02920771322000 - 0.21476874089183 -0.13810512330000 - 0.06895451419279 0.57061348770000 - 0.04247603468612 0.47688081400000 - 0.02633373413692 0.06021665516000 -# -Nb GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5 - 3 - 3 2 2 6 1 - 13.50081605323653 -0.00047498428760 - 3.90859107554124 -0.00356677789100 - 0.64371531809079 0.11086704810000 - 0.32088795461888 0.41596469300000 - 0.17200533011879 0.46216725170000 - 0.09417538460230 0.10812501960000 - 1 0 0 6 1 - 3.91606578805886 0.00269543958200 - 1.41017721033898 0.01850157487000 - 0.51318757007519 -0.09588628125000 - 0.29466980116434 -0.52006735600000 - 0.10190800303465 1.08761949000000 - 0.06147270748262 0.31039643430000 - 2 1 1 6 1 - 4.84349021636219 0.00011632463870 - 0.44852204572500 -0.02920771322000 - 0.21575169339760 -0.13810512330000 - 0.06927010487059 0.57061348770000 - 0.04267043879054 0.47688081400000 - 0.02645425824042 0.06021665516000 -# -Nb GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13 - 3 - 3 2 2 6 1 - 13.50081605323653 -0.00047498428760 - 3.90859107554124 -0.00356677789100 - 0.64371531809079 0.11086704810000 - 0.32088795461888 0.41596469300000 - 0.17200533011879 0.46216725170000 - 0.09417538460230 0.10812501960000 - 1 0 0 6 1 - 3.91606578805886 0.00269543958200 - 1.41017721033898 0.01850157487000 - 0.51318757007519 -0.09588628125000 - 0.29466980116434 -0.52006735600000 - 0.10190800303465 1.08761949000000 - 0.06147270748262 0.31039643430000 - 2 1 1 6 1 - 4.84349021636219 0.00011632463870 - 0.44852204572500 -0.02920771322000 - 0.21575169339760 -0.13810512330000 - 0.06927010487059 0.57061348770000 - 0.04267043879054 0.47688081400000 - 0.02645425824042 0.06021665516000 -# -Mo GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6 - 3 - 3 2 2 6 1 - 14.64451153311535 -0.00047498428760 - 4.23969979727807 -0.00356677789100 - 0.69824641433906 0.11086704810000 - 0.34807135611091 0.41596469300000 - 0.18657642847286 0.46216725170000 - 0.10215326988426 0.10812501960000 - 1 0 0 6 1 - 3.79229718668733 0.00269543958200 - 1.36560807630097 0.01850157487000 - 0.49696810103993 -0.09588628125000 - 0.28535666110736 -0.52006735600000 - 0.09868716567216 1.08761949000000 - 0.05952984149430 0.31039643430000 - 2 1 1 6 1 - 5.08259595031709 0.00011632463870 - 0.47066396986387 -0.02920771322000 - 0.22640258040209 -0.13810512330000 - 0.07268972141287 0.57061348770000 - 0.04477692525576 0.47688081400000 - 0.02776021005414 0.06021665516000 -# -Mo GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14 - 3 - 3 2 2 6 1 - 14.64451153311535 -0.00047498428760 - 4.23969979727807 -0.00356677789100 - 0.69824641433906 0.11086704810000 - 0.34807135611091 0.41596469300000 - 0.18657642847286 0.46216725170000 - 0.10215326988426 0.10812501960000 - 1 0 0 6 1 - 3.79229718668733 0.00269543958200 - 1.36560807630097 0.01850157487000 - 0.49696810103993 -0.09588628125000 - 0.28535666110736 -0.52006735600000 - 0.09868716567216 1.08761949000000 - 0.05952984149430 0.31039643430000 - 2 1 1 6 1 - 5.08259595031709 0.00011632463870 - 0.47066396986387 -0.02920771322000 - 0.22640258040209 -0.13810512330000 - 0.07268972141287 0.57061348770000 - 0.04477692525576 0.47688081400000 - 0.02776021005414 0.06021665516000 -# -Tc GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7 - 3 - 3 2 2 6 1 - 17.04926107448622 -0.00047498428760 - 4.93589346136853 -0.00356677789100 - 0.81290423278857 0.11086704810000 - 0.40522754271907 0.41596469300000 - 0.21721381639708 0.46216725170000 - 0.11892767907833 0.10812501960000 - 1 0 0 6 1 - 5.18837619736806 0.00269543958200 - 1.86833681254889 0.01850157487000 - 0.67991967384264 -0.09588628125000 - 0.39040656239896 -0.52006735600000 - 0.13501740927810 1.08761949000000 - 0.08144488615670 0.31039643430000 - 2 1 1 6 1 - 6.84662655849532 0.00011632463870 - 0.63401861326312 -0.02920771322000 - 0.30498074901982 -0.13810512330000 - 0.09791834370070 0.57061348770000 - 0.06031777632151 0.47688081400000 - 0.03739502279622 0.06021665516000 -# -Tc GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15 - 3 - 3 2 2 6 1 - 17.04926107448622 -0.00047498428760 - 4.93589346136853 -0.00356677789100 - 0.81290423278857 0.11086704810000 - 0.40522754271907 0.41596469300000 - 0.21721381639708 0.46216725170000 - 0.11892767907833 0.10812501960000 - 1 0 0 6 1 - 5.18837619736806 0.00269543958200 - 1.86833681254889 0.01850157487000 - 0.67991967384264 -0.09588628125000 - 0.39040656239896 -0.52006735600000 - 0.13501740927810 1.08761949000000 - 0.08144488615670 0.31039643430000 - 2 1 1 6 1 - 6.84662655849532 0.00011632463870 - 0.63401861326312 -0.02920771322000 - 0.30498074901982 -0.13810512330000 - 0.09791834370070 0.57061348770000 - 0.06031777632151 0.47688081400000 - 0.03739502279622 0.06021665516000 -# -Ru GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8 - 3 - 3 2 2 6 1 - 20.48952343437851 -0.00047498428760 - 5.93187612674023 -0.00356677789100 - 0.97693502697030 0.11086704810000 - 0.48699584084750 0.41596469300000 - 0.26104401603650 0.46216725170000 - 0.14292534185650 0.10812501960000 - 1 0 0 6 1 - 4.31675613703609 0.00269543958200 - 1.55446600146538 0.01850157487000 - 0.56569672535324 -0.09588628125000 - 0.32482030216502 -0.52006735600000 - 0.11233519080664 1.08761949000000 - 0.06776257132733 0.31039643430000 - 2 1 1 6 1 - 6.86943230746613 0.00011632463870 - 0.63613049554754 -0.02920771322000 - 0.30599662367629 -0.13810512330000 - 0.09824450449639 0.57061348770000 - 0.06051869162681 0.47688081400000 - 0.03751958362853 0.06021665516000 -# -Ru GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16 - 3 - 3 2 2 6 1 - 20.48952343437851 -0.00047498428760 - 5.93187612674023 -0.00356677789100 - 0.97693502697030 0.11086704810000 - 0.48699584084750 0.41596469300000 - 0.26104401603650 0.46216725170000 - 0.14292534185650 0.10812501960000 - 1 0 0 6 1 - 4.31675613703609 0.00269543958200 - 1.55446600146538 0.01850157487000 - 0.56569672535324 -0.09588628125000 - 0.32482030216502 -0.52006735600000 - 0.11233519080664 1.08761949000000 - 0.06776257132733 0.31039643430000 - 2 1 1 6 1 - 6.86943230746613 0.00011632463870 - 0.63613049554754 -0.02920771322000 - 0.30599662367629 -0.13810512330000 - 0.09824450449639 0.57061348770000 - 0.06051869162681 0.47688081400000 - 0.03751958362853 0.06021665516000 -# -Rh GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9 - 3 - 3 2 2 6 1 - 28.00324127641649 -0.00047498428760 - 8.10715578285289 -0.00356677789100 - 1.33518709496825 0.11086704810000 - 0.66558219743569 0.41596469300000 - 0.35677152708050 0.46216725170000 - 0.19533752677753 0.10812501960000 - 1 0 0 6 1 - 4.62889384294221 0.00269543958200 - 1.66686694240424 0.01850157487000 - 0.60660134736221 -0.09588628125000 - 0.34830753672980 -0.52006735600000 - 0.12045796810463 1.08761949000000 - 0.07266237407016 0.31039643430000 - 2 1 1 6 1 - 7.38973280261804 0.00011632463870 - 0.68431191680631 -0.02920771322000 - 0.32917323968873 -0.13810512330000 - 0.10568568188158 0.57061348770000 - 0.06510246271734 0.47688081400000 - 0.04036136982950 0.06021665516000 -# -Rh GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17 - 3 - 3 2 2 6 1 - 28.00324127641649 -0.00047498428760 - 8.10715578285289 -0.00356677789100 - 1.33518709496825 0.11086704810000 - 0.66558219743569 0.41596469300000 - 0.35677152708050 0.46216725170000 - 0.19533752677753 0.10812501960000 - 1 0 0 6 1 - 4.62889384294221 0.00269543958200 - 1.66686694240424 0.01850157487000 - 0.60660134736221 -0.09588628125000 - 0.34830753672980 -0.52006735600000 - 0.12045796810463 1.08761949000000 - 0.07266237407016 0.31039643430000 - 2 1 1 6 1 - 7.38973280261804 0.00011632463870 - 0.68431191680631 -0.02920771322000 - 0.32917323968873 -0.13810512330000 - 0.10568568188158 0.57061348770000 - 0.06510246271734 0.47688081400000 - 0.04036136982950 0.06021665516000 -# -Pd GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10 - 3 - 3 2 2 6 1 - 25.67304372660902 -0.00047498428760 - 7.43254549918473 -0.00356677789100 - 1.22408389564505 0.11086704810000 - 0.61019796564799 0.41596469300000 - 0.32708395877232 0.46216725170000 - 0.17908315744259 0.10812501960000 - 1 0 0 6 1 - 4.71388735714202 0.00269543958200 - 1.69747314854017 0.01850157487000 - 0.61773946847277 -0.09588628125000 - 0.35470299157785 -0.52006735600000 - 0.12266975916530 1.08761949000000 - 0.07399656550593 0.31039643430000 - 2 1 1 6 1 - 6.71774075768015 0.00011632463870 - 0.62208339290256 -0.02920771322000 - 0.29923957302098 -0.13810512330000 - 0.09607505868515 0.57061348770000 - 0.05918231130992 0.47688081400000 - 0.03669107211067 0.06021665516000 -# -Pd GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18 - 3 - 3 2 2 6 1 - 25.67304372660902 -0.00047498428760 - 7.43254549918473 -0.00356677789100 - 1.22408389564505 0.11086704810000 - 0.61019796564799 0.41596469300000 - 0.32708395877232 0.46216725170000 - 0.17908315744259 0.10812501960000 - 1 0 0 6 1 - 4.71388735714202 0.00269543958200 - 1.69747314854017 0.01850157487000 - 0.61773946847277 -0.09588628125000 - 0.35470299157785 -0.52006735600000 - 0.12266975916530 1.08761949000000 - 0.07399656550593 0.31039643430000 - 2 1 1 6 1 - 6.71774075768015 0.00011632463870 - 0.62208339290256 -0.02920771322000 - 0.29923957302098 -0.13810512330000 - 0.09607505868515 0.57061348770000 - 0.05918231130992 0.47688081400000 - 0.03669107211067 0.06021665516000 -# -Ag GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1 - 3 - 3 2 2 6 1 - 37.47139831724080 -0.00047498428760 - 10.84826076240834 -0.00356677789100 - 1.78662630406752 0.11086704810000 - 0.89062174577560 0.41596469300000 - 0.47739930772737 0.46216725170000 - 0.26138296634790 0.10812501960000 - 1 0 0 6 1 - 4.56101142273916 0.00269543958200 - 1.64242244960616 0.01850157487000 - 0.59770557896601 -0.09588628125000 - 0.34319962987982 -0.52006735600000 - 0.11869146001758 1.08761949000000 - 0.07159678518933 0.31039643430000 - 2 1 1 6 1 - 6.06242216685323 0.00011632463870 - 0.56139888197563 -0.02920771322000 - 0.27004861993343 -0.13810512330000 - 0.08670289409259 0.57061348770000 - 0.05340905058902 0.47688081400000 - 0.03311184175052 0.06021665516000 -# -Ag GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 37.47139831724080 -0.00047498428760 - 10.84826076240834 -0.00356677789100 - 1.78662630406752 0.11086704810000 - 0.89062174577560 0.41596469300000 - 0.47739930772737 0.46216725170000 - 0.26138296634790 0.10812501960000 - 1 0 0 6 1 - 4.56101142273916 0.00269543958200 - 1.64242244960616 0.01850157487000 - 0.59770557896601 -0.09588628125000 - 0.34319962987982 -0.52006735600000 - 0.11869146001758 1.08761949000000 - 0.07159678518933 0.31039643430000 - 2 1 1 6 1 - 6.06242216685323 0.00011632463870 - 0.56139888197563 -0.02920771322000 - 0.27004861993343 -0.13810512330000 - 0.08670289409259 0.57061348770000 - 0.05340905058902 0.47688081400000 - 0.03311184175052 0.06021665516000 -# -Ag GFN2-GTH-q19 GFN2-xTB-GTH-q19 GFN2-xTB-STO6G-GTH-q19 GFN2-UZH-q19 GFN2-xTB-UZH-q19 GFN2-xTB-STO6G-UZH-q19 GFN2-q19 GFN2-xTB-q19 GFN2-xTB-STO6G-q19 - 3 - 3 2 2 6 1 - 37.47139831724080 -0.00047498428760 - 10.84826076240834 -0.00356677789100 - 1.78662630406752 0.11086704810000 - 0.89062174577560 0.41596469300000 - 0.47739930772737 0.46216725170000 - 0.26138296634790 0.10812501960000 - 1 0 0 6 1 - 4.56101142273916 0.00269543958200 - 1.64242244960616 0.01850157487000 - 0.59770557896601 -0.09588628125000 - 0.34319962987982 -0.52006735600000 - 0.11869146001758 1.08761949000000 - 0.07159678518933 0.31039643430000 - 2 1 1 6 1 - 6.06242216685323 0.00011632463870 - 0.56139888197563 -0.02920771322000 - 0.27004861993343 -0.13810512330000 - 0.08670289409259 0.57061348770000 - 0.05340905058902 0.47688081400000 - 0.03311184175052 0.06021665516000 -# -Cd GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2 - 2 - 1 0 0 6 1 - 4.80890450000780 0.00269543958200 - 1.73168886827333 0.01850157487000 - 0.63019115322523 -0.09588628125000 - 0.36185268826600 -0.52006735600000 - 0.12514239568561 1.08761949000000 - 0.07548810353040 0.31039643430000 - 2 1 1 6 1 - 4.92641711579567 0.00011632463870 - 0.45620133089293 -0.02920771322000 - 0.21944564511046 -0.13810512330000 - 0.07045609983781 0.57061348770000 - 0.04340101261815 0.47688081400000 - 0.02690718980726 0.06021665516000 -# -Cd GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12 - 2 - 1 0 0 6 1 - 4.80890450000780 0.00269543958200 - 1.73168886827333 0.01850157487000 - 0.63019115322523 -0.09588628125000 - 0.36185268826600 -0.52006735600000 - 0.12514239568561 1.08761949000000 - 0.07548810353040 0.31039643430000 - 2 1 1 6 1 - 4.92641711579567 0.00011632463870 - 0.45620133089293 -0.02920771322000 - 0.21944564511046 -0.13810512330000 - 0.07045609983781 0.57061348770000 - 0.04340101261815 0.47688081400000 - 0.02690718980726 0.06021665516000 -# -Cd GFN2-GTH-q20 GFN2-xTB-GTH-q20 GFN2-xTB-STO6G-GTH-q20 GFN2-UZH-q20 GFN2-xTB-UZH-q20 GFN2-xTB-STO6G-UZH-q20 GFN2-q20 GFN2-xTB-q20 GFN2-xTB-STO6G-q20 - 2 - 1 0 0 6 1 - 4.80890450000780 0.00269543958200 - 1.73168886827333 0.01850157487000 - 0.63019115322523 -0.09588628125000 - 0.36185268826600 -0.52006735600000 - 0.12514239568561 1.08761949000000 - 0.07548810353040 0.31039643430000 - 2 1 1 6 1 - 4.92641711579567 0.00011632463870 - 0.45620133089293 -0.02920771322000 - 0.21944564511046 -0.13810512330000 - 0.07045609983781 0.57061348770000 - 0.04340101261815 0.47688081400000 - 0.02690718980726 0.06021665516000 -# -In GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3 - 3 - 1 0 0 6 1 - 5.43531151679825 0.00269543958200 - 1.95725834214884 0.01850157487000 - 0.71227973708022 -0.09588628125000 - 0.40898755296833 -0.52006735600000 - 0.14144342115936 1.08761949000000 - 0.08532117002934 0.31039643430000 - 2 1 1 6 1 - 10.73011930759157 0.00011632463870 - 0.99364194986007 -0.02920771322000 - 0.47796966806095 -0.13810512330000 - 0.15345886055471 0.57061348770000 - 0.09453077815312 0.47688081400000 - 0.05860595034436 0.06021665516000 - 3 2 2 6 1 - 0.97246237718700 -0.00409737701900 - 0.37604493459225 -0.02508271857000 - 0.10147750496100 0.26484585550000 - 0.06033797030835 0.50974370540000 - 0.03738801120075 0.26544834670000 - 0.02324320679835 0.02623132212000 -# -In GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13 - 3 - 1 0 0 6 1 - 5.43531151679825 0.00269543958200 - 1.95725834214884 0.01850157487000 - 0.71227973708022 -0.09588628125000 - 0.40898755296833 -0.52006735600000 - 0.14144342115936 1.08761949000000 - 0.08532117002934 0.31039643430000 - 2 1 1 6 1 - 10.73011930759157 0.00011632463870 - 0.99364194986007 -0.02920771322000 - 0.47796966806095 -0.13810512330000 - 0.15345886055471 0.57061348770000 - 0.09453077815312 0.47688081400000 - 0.05860595034436 0.06021665516000 - 3 2 2 6 1 - 0.97246237718700 -0.00409737701900 - 0.37604493459225 -0.02508271857000 - 0.10147750496100 0.26484585550000 - 0.06033797030835 0.50974370540000 - 0.03738801120075 0.26544834670000 - 0.02324320679835 0.02623132212000 -# -In GFN2-GTH-q21 GFN2-xTB-GTH-q21 GFN2-xTB-STO6G-GTH-q21 GFN2-UZH-q21 GFN2-xTB-UZH-q21 GFN2-xTB-STO6G-UZH-q21 GFN2-q21 GFN2-xTB-q21 GFN2-xTB-STO6G-q21 - 3 - 1 0 0 6 1 - 5.43531151679825 0.00269543958200 - 1.95725834214884 0.01850157487000 - 0.71227973708022 -0.09588628125000 - 0.40898755296833 -0.52006735600000 - 0.14144342115936 1.08761949000000 - 0.08532117002934 0.31039643430000 - 2 1 1 6 1 - 10.73011930759157 0.00011632463870 - 0.99364194986007 -0.02920771322000 - 0.47796966806095 -0.13810512330000 - 0.15345886055471 0.57061348770000 - 0.09453077815312 0.47688081400000 - 0.05860595034436 0.06021665516000 - 3 2 2 6 1 - 0.97246237718700 -0.00409737701900 - 0.37604493459225 -0.02508271857000 - 0.10147750496100 0.26484585550000 - 0.06033797030835 0.50974370540000 - 0.03738801120075 0.26544834670000 - 0.02324320679835 0.02623132212000 -# -Sn GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4 - 3 - 1 0 0 6 1 - 9.18022187100143 0.00269543958200 - 3.30580239683836 0.01850157487000 - 1.20303794923365 -0.09588628125000 - 0.69077852614765 -0.52006735600000 - 0.23889743659096 1.08761949000000 - 0.14410715351679 0.31039643430000 - 2 1 1 6 1 - 13.55172227407612 0.00011632463870 - 1.25493103649354 -0.02920771322000 - 0.60365705276098 -0.13810512330000 - 0.19381255688949 0.57061348770000 - 0.11938868666419 0.47688081400000 - 0.07401702999828 0.06021665516000 - 3 2 2 6 1 - 1.06728297178800 -0.00409737701900 - 0.41271144748900 -0.02508271857000 - 0.11137213696400 0.26484585550000 - 0.06622126446540 0.50974370540000 - 0.04103355424300 0.26544834670000 - 0.02550955122540 0.02623132212000 -# -Sn GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14 - 3 - 1 0 0 6 1 - 9.18022187100143 0.00269543958200 - 3.30580239683836 0.01850157487000 - 1.20303794923365 -0.09588628125000 - 0.69077852614765 -0.52006735600000 - 0.23889743659096 1.08761949000000 - 0.14410715351679 0.31039643430000 - 2 1 1 6 1 - 13.55172227407612 0.00011632463870 - 1.25493103649354 -0.02920771322000 - 0.60365705276098 -0.13810512330000 - 0.19381255688949 0.57061348770000 - 0.11938868666419 0.47688081400000 - 0.07401702999828 0.06021665516000 - 3 2 2 6 1 - 1.06728297178800 -0.00409737701900 - 0.41271144748900 -0.02508271857000 - 0.11137213696400 0.26484585550000 - 0.06622126446540 0.50974370540000 - 0.04103355424300 0.26544834670000 - 0.02550955122540 0.02623132212000 -# -Sn GFN2-GTH-q22 GFN2-xTB-GTH-q22 GFN2-xTB-STO6G-GTH-q22 GFN2-UZH-q22 GFN2-xTB-UZH-q22 GFN2-xTB-STO6G-UZH-q22 GFN2-q22 GFN2-xTB-q22 GFN2-xTB-STO6G-q22 - 3 - 1 0 0 6 1 - 9.18022187100143 0.00269543958200 - 3.30580239683836 0.01850157487000 - 1.20303794923365 -0.09588628125000 - 0.69077852614765 -0.52006735600000 - 0.23889743659096 1.08761949000000 - 0.14410715351679 0.31039643430000 - 2 1 1 6 1 - 13.55172227407612 0.00011632463870 - 1.25493103649354 -0.02920771322000 - 0.60365705276098 -0.13810512330000 - 0.19381255688949 0.57061348770000 - 0.11938868666419 0.47688081400000 - 0.07401702999828 0.06021665516000 - 3 2 2 6 1 - 1.06728297178800 -0.00409737701900 - 0.41271144748900 -0.02508271857000 - 0.11137213696400 0.26484585550000 - 0.06622126446540 0.50974370540000 - 0.04103355424300 0.26544834670000 - 0.02550955122540 0.02623132212000 -# -Sb GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5 - 3 - 1 0 0 6 1 - 7.50770223459910 0.00269543958200 - 2.70352725572841 0.01850157487000 - 0.98385973963217 -0.09588628125000 - 0.56492746659575 -0.52006735600000 - 0.19537336283772 1.08761949000000 - 0.11785266344131 0.31039643430000 - 2 1 1 6 1 - 17.95344420511622 0.00011632463870 - 1.66254398439488 -0.02920771322000 - 0.79973032184265 -0.13810512330000 - 0.25676462784533 0.57061348770000 - 0.15816721162062 0.47688081400000 - 0.09805843061325 0.06021665516000 - 3 2 2 6 1 - 1.39166162524843 -0.00409737701900 - 0.53814658244661 -0.02508271857000 - 0.14522140166357 0.26484585550000 - 0.08634785241400 0.50974370540000 - 0.05350485700326 0.26544834670000 - 0.03326265335071 0.02623132212000 -# -Sb GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15 - 3 - 1 0 0 6 1 - 7.50770223459910 0.00269543958200 - 2.70352725572841 0.01850157487000 - 0.98385973963217 -0.09588628125000 - 0.56492746659575 -0.52006735600000 - 0.19537336283772 1.08761949000000 - 0.11785266344131 0.31039643430000 - 2 1 1 6 1 - 17.95344420511622 0.00011632463870 - 1.66254398439488 -0.02920771322000 - 0.79973032184265 -0.13810512330000 - 0.25676462784533 0.57061348770000 - 0.15816721162062 0.47688081400000 - 0.09805843061325 0.06021665516000 - 3 2 2 6 1 - 1.39166162524843 -0.00409737701900 - 0.53814658244661 -0.02508271857000 - 0.14522140166357 0.26484585550000 - 0.08634785241400 0.50974370540000 - 0.05350485700326 0.26544834670000 - 0.03326265335071 0.02623132212000 -# -Sb GFN2-GTH-q23 GFN2-xTB-GTH-q23 GFN2-xTB-STO6G-GTH-q23 GFN2-UZH-q23 GFN2-xTB-UZH-q23 GFN2-xTB-STO6G-UZH-q23 GFN2-q23 GFN2-xTB-q23 GFN2-xTB-STO6G-q23 - 3 - 1 0 0 6 1 - 7.50770223459910 0.00269543958200 - 2.70352725572841 0.01850157487000 - 0.98385973963217 -0.09588628125000 - 0.56492746659575 -0.52006735600000 - 0.19537336283772 1.08761949000000 - 0.11785266344131 0.31039643430000 - 2 1 1 6 1 - 17.95344420511622 0.00011632463870 - 1.66254398439488 -0.02920771322000 - 0.79973032184265 -0.13810512330000 - 0.25676462784533 0.57061348770000 - 0.15816721162062 0.47688081400000 - 0.09805843061325 0.06021665516000 - 3 2 2 6 1 - 1.39166162524843 -0.00409737701900 - 0.53814658244661 -0.02508271857000 - 0.14522140166357 0.26484585550000 - 0.08634785241400 0.50974370540000 - 0.05350485700326 0.26544834670000 - 0.03326265335071 0.02623132212000 -# -Te GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6 - 3 - 1 0 0 6 1 - 8.35509056092238 0.00269543958200 - 3.00867220751450 0.01850157487000 - 1.09490719890161 -0.09588628125000 - 0.62869037639877 -0.52006735600000 - 0.21742499751500 1.08761949000000 - 0.13115459898772 0.31039643430000 - 2 1 1 6 1 - 17.99806409879003 0.00011632463870 - 1.66667592336794 -0.02920771322000 - 0.80171790046660 -0.13810512330000 - 0.25740276781796 0.57061348770000 - 0.15856030634297 0.47688081400000 - 0.09830213631661 0.06021665516000 - 3 2 2 6 1 - 1.66296597121938 -0.00409737701900 - 0.64305822471534 -0.02508271857000 - 0.17353230474842 0.26484585550000 - 0.10318136079000 0.50974370540000 - 0.06393562549768 0.26544834670000 - 0.03974720552118 0.02623132212000 -# -Te GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16 - 3 - 1 0 0 6 1 - 8.35509056092238 0.00269543958200 - 3.00867220751450 0.01850157487000 - 1.09490719890161 -0.09588628125000 - 0.62869037639877 -0.52006735600000 - 0.21742499751500 1.08761949000000 - 0.13115459898772 0.31039643430000 - 2 1 1 6 1 - 17.99806409879003 0.00011632463870 - 1.66667592336794 -0.02920771322000 - 0.80171790046660 -0.13810512330000 - 0.25740276781796 0.57061348770000 - 0.15856030634297 0.47688081400000 - 0.09830213631661 0.06021665516000 - 3 2 2 6 1 - 1.66296597121938 -0.00409737701900 - 0.64305822471534 -0.02508271857000 - 0.17353230474842 0.26484585550000 - 0.10318136079000 0.50974370540000 - 0.06393562549768 0.26544834670000 - 0.03974720552118 0.02623132212000 -# -Te GFN2-GTH-q24 GFN2-xTB-GTH-q24 GFN2-xTB-STO6G-GTH-q24 GFN2-UZH-q24 GFN2-xTB-UZH-q24 GFN2-xTB-STO6G-UZH-q24 GFN2-q24 GFN2-xTB-q24 GFN2-xTB-STO6G-q24 - 3 - 1 0 0 6 1 - 8.35509056092238 0.00269543958200 - 3.00867220751450 0.01850157487000 - 1.09490719890161 -0.09588628125000 - 0.62869037639877 -0.52006735600000 - 0.21742499751500 1.08761949000000 - 0.13115459898772 0.31039643430000 - 2 1 1 6 1 - 17.99806409879003 0.00011632463870 - 1.66667592336794 -0.02920771322000 - 0.80171790046660 -0.13810512330000 - 0.25740276781796 0.57061348770000 - 0.15856030634297 0.47688081400000 - 0.09830213631661 0.06021665516000 - 3 2 2 6 1 - 1.66296597121938 -0.00409737701900 - 0.64305822471534 -0.02508271857000 - 0.17353230474842 0.26484585550000 - 0.10318136079000 0.50974370540000 - 0.06393562549768 0.26544834670000 - 0.03974720552118 0.02623132212000 -# -I GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7 - 3 - 1 0 0 6 1 - 6.57604906255719 0.00269543958200 - 2.36803849168373 0.01850157487000 - 0.86176964886532 -0.09588628125000 - 0.49482393161510 -0.52006735600000 - 0.17112889928116 1.08761949000000 - 0.10322797478189 0.31039643430000 - 2 1 1 6 1 - 20.13482392884675 0.00011632463870 - 1.86454643562013 -0.02920771322000 - 0.89689917081609 -0.13810512330000 - 0.28796204860504 0.57061348770000 - 0.17738484721445 0.47688081400000 - 0.10997272793897 0.06021665516000 - 3 2 2 6 1 - 2.52276296108764 -0.00409737701900 - 0.97553618006090 -0.02508271857000 - 0.26325305421041 0.26484585550000 - 0.15652882847913 0.50974370540000 - 0.09699201949470 0.26544834670000 - 0.06029755246408 0.02623132212000 -# -I GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17 - 3 - 1 0 0 6 1 - 6.57604906255719 0.00269543958200 - 2.36803849168373 0.01850157487000 - 0.86176964886532 -0.09588628125000 - 0.49482393161510 -0.52006735600000 - 0.17112889928116 1.08761949000000 - 0.10322797478189 0.31039643430000 - 2 1 1 6 1 - 20.13482392884675 0.00011632463870 - 1.86454643562013 -0.02920771322000 - 0.89689917081609 -0.13810512330000 - 0.28796204860504 0.57061348770000 - 0.17738484721445 0.47688081400000 - 0.10997272793897 0.06021665516000 - 3 2 2 6 1 - 2.52276296108764 -0.00409737701900 - 0.97553618006090 -0.02508271857000 - 0.26325305421041 0.26484585550000 - 0.15652882847913 0.50974370540000 - 0.09699201949470 0.26544834670000 - 0.06029755246408 0.02623132212000 -# -I GFN2-GTH-q25 GFN2-xTB-GTH-q25 GFN2-xTB-STO6G-GTH-q25 GFN2-UZH-q25 GFN2-xTB-UZH-q25 GFN2-xTB-STO6G-UZH-q25 GFN2-q25 GFN2-xTB-q25 GFN2-xTB-STO6G-q25 - 3 - 1 0 0 6 1 - 6.57604906255719 0.00269543958200 - 2.36803849168373 0.01850157487000 - 0.86176964886532 -0.09588628125000 - 0.49482393161510 -0.52006735600000 - 0.17112889928116 1.08761949000000 - 0.10322797478189 0.31039643430000 - 2 1 1 6 1 - 20.13482392884675 0.00011632463870 - 1.86454643562013 -0.02920771322000 - 0.89689917081609 -0.13810512330000 - 0.28796204860504 0.57061348770000 - 0.17738484721445 0.47688081400000 - 0.10997272793897 0.06021665516000 - 3 2 2 6 1 - 2.52276296108764 -0.00409737701900 - 0.97553618006090 -0.02508271857000 - 0.26325305421041 0.26484585550000 - 0.15652882847913 0.50974370540000 - 0.09699201949470 0.26544834670000 - 0.06029755246408 0.02623132212000 -# -Xe GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8 - 3 - 1 0 0 6 1 - 10.39544497059570 0.00269543958200 - 3.74340483082985 0.01850157487000 - 1.36228894840779 -0.09588628125000 - 0.78221967359202 -0.52006735600000 - 0.27052125652239 1.08761949000000 - 0.16318320028681 0.31039643430000 - 2 1 1 6 1 - 20.20695366407610 0.00011632463870 - 1.87122587027520 -0.02920771322000 - 0.90011216636783 -0.13810512330000 - 0.28899362585624 0.57061348770000 - 0.17802029960820 0.47688081400000 - 0.11036668736850 0.06021665516000 - 3 2 2 6 1 - 3.03747716751541 -0.00409737701900 - 1.17457284680550 -0.02508271857000 - 0.31696404052884 0.26484585550000 - 0.18846508764276 0.50974370540000 - 0.11678110436477 0.26544834670000 - 0.07259993970569 0.02623132212000 -# -Xe GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18 - 3 - 1 0 0 6 1 - 10.39544497059570 0.00269543958200 - 3.74340483082985 0.01850157487000 - 1.36228894840779 -0.09588628125000 - 0.78221967359202 -0.52006735600000 - 0.27052125652239 1.08761949000000 - 0.16318320028681 0.31039643430000 - 2 1 1 6 1 - 20.20695366407610 0.00011632463870 - 1.87122587027520 -0.02920771322000 - 0.90011216636783 -0.13810512330000 - 0.28899362585624 0.57061348770000 - 0.17802029960820 0.47688081400000 - 0.11036668736850 0.06021665516000 - 3 2 2 6 1 - 3.03747716751541 -0.00409737701900 - 1.17457284680550 -0.02508271857000 - 0.31696404052884 0.26484585550000 - 0.18846508764276 0.50974370540000 - 0.11678110436477 0.26544834670000 - 0.07259993970569 0.02623132212000 -# -Xe GFN2-GTH-q26 GFN2-xTB-GTH-q26 GFN2-xTB-STO6G-GTH-q26 GFN2-UZH-q26 GFN2-xTB-UZH-q26 GFN2-xTB-STO6G-UZH-q26 GFN2-q26 GFN2-xTB-q26 GFN2-xTB-STO6G-q26 - 3 - 1 0 0 6 1 - 10.39544497059570 0.00269543958200 - 3.74340483082985 0.01850157487000 - 1.36228894840779 -0.09588628125000 - 0.78221967359202 -0.52006735600000 - 0.27052125652239 1.08761949000000 - 0.16318320028681 0.31039643430000 - 2 1 1 6 1 - 20.20695366407610 0.00011632463870 - 1.87122587027520 -0.02920771322000 - 0.90011216636783 -0.13810512330000 - 0.28899362585624 0.57061348770000 - 0.17802029960820 0.47688081400000 - 0.11036668736850 0.06021665516000 - 3 2 2 6 1 - 3.03747716751541 -0.00409737701900 - 1.17457284680550 -0.02508271857000 - 0.31696404052884 0.26484585550000 - 0.18846508764276 0.50974370540000 - 0.11678110436477 0.26544834670000 - 0.07259993970569 0.02623132212000 -# -Cs GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1 - 2 - 1 0 0 6 1 - 0.02760509554882 0.30196096126945 - 0.04331483705687 1.30476826651687 - 0.11044569644290 -0.84237061150133 - 0.20609467736940 -0.08693662797569 - 0.32942768349144 0.08040482815742 - 0.70992314568773 0.01125817732456 - 2 1 1 6 1 - 0.01246719191573 0.08818658740224 - 0.01919541467142 0.58260237820929 - 0.02883072497565 0.54658006457823 - 0.05955402026663 -0.20802232268177 - 0.09694835218150 -0.11173787974342 - 0.45003702531785 0.00283906105737 -# -Cs GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9 - 2 - 1 0 0 6 1 - 0.02760509554882 0.30196096126945 - 0.04331483705687 1.30476826651687 - 0.11044569644290 -0.84237061150133 - 0.20609467736940 -0.08693662797569 - 0.32942768349144 0.08040482815742 - 0.70992314568773 0.01125817732456 - 2 1 1 6 1 - 0.01246719191573 0.08818658740224 - 0.01919541467142 0.58260237820929 - 0.02883072497565 0.54658006457823 - 0.05955402026663 -0.20802232268177 - 0.09694835218150 -0.11173787974342 - 0.45003702531785 0.00283906105737 -# -Ba GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2 - 3 - 1 0 0 6 1 - 0.04290758530397 0.30196096126945 - 0.06732579724849 1.30476826651687 - 0.17166968805448 -0.84237061150133 - 0.32034031305135 -0.08693662797569 - 0.51204120651927 0.08040482815742 - 1.10345888421167 0.01125817732456 - 2 1 1 6 1 - 0.01806153265180 0.08818658740224 - 0.02780887718711 0.58260237820929 - 0.04176779214137 0.54658006457823 - 0.08627739821944 -0.20802232268177 - 0.14045150185384 -0.11173787974342 - 0.65197989108049 0.00283906105737 - 3 2 2 6 1 - 1.98461709630000 -0.00409737701900 - 0.76743864202500 -0.02508271857000 - 0.20709694890000 0.26484585550000 - 0.12313871491500 0.50974370540000 - 0.07630206367500 0.26544834670000 - 0.04743511591500 0.02623132212000 -# -Ba GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10 - 3 - 1 0 0 6 1 - 0.04290758530397 0.30196096126945 - 0.06732579724849 1.30476826651687 - 0.17166968805448 -0.84237061150133 - 0.32034031305135 -0.08693662797569 - 0.51204120651927 0.08040482815742 - 1.10345888421167 0.01125817732456 - 2 1 1 6 1 - 0.01806153265180 0.08818658740224 - 0.02780887718711 0.58260237820929 - 0.04176779214137 0.54658006457823 - 0.08627739821944 -0.20802232268177 - 0.14045150185384 -0.11173787974342 - 0.65197989108049 0.00283906105737 - 3 2 2 6 1 - 1.98461709630000 -0.00409737701900 - 0.76743864202500 -0.02508271857000 - 0.20709694890000 0.26484585550000 - 0.12313871491500 0.50974370540000 - 0.07630206367500 0.26544834670000 - 0.04743511591500 0.02623132212000 -# -La GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 7.29095486466481 -0.00409737701900 - 2.81936526236501 -0.02508271857000 - 0.76081905666072 0.26484585550000 - 0.45237885646148 0.50974370540000 - 0.28031346871513 0.26544834670000 - 0.17426398763831 0.02623132212000 - 1 0 0 6 1 - 0.05508320428352 0.30196096126945 - 0.08643042056824 1.30476826651687 - 0.22038332918069 -0.84237061150133 - 0.41124129402878 -0.08693662797569 - 0.65733995936780 0.08040482815742 - 1.41658055812046 0.01125817732456 - 2 1 1 6 1 - 0.03121678201888 0.08818658740224 - 0.04806367621595 0.58260237820929 - 0.07218966894025 0.54658006457823 - 0.14911817204525 -0.20802232268177 - 0.24275038016545 -0.11173787974342 - 1.12685421181694 0.00283906105737 -# -Ce GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12 - 3 - 3 2 2 6 1 - 7.26537447133932 -0.00409737701900 - 2.80947348910921 -0.02508271857000 - 0.75814971484196 0.26484585550000 - 0.45079168039261 0.50974370540000 - 0.27932998590427 0.26544834670000 - 0.17365258056901 0.02623132212000 - 1 0 0 6 1 - 0.05468985536670 0.30196096126945 - 0.08581322131933 1.30476826651687 - 0.21880957280711 -0.84237061150133 - 0.40830462177701 -0.08693662797569 - 0.65264589764130 0.08040482815742 - 1.40646476265479 0.01125817732456 - 2 1 1 6 1 - 0.03151510192236 0.08818658740224 - 0.04852299169699 0.58260237820929 - 0.07287954194054 0.54658006457823 - 0.15054320421754 -0.20802232268177 - 0.24507019871489 -0.11173787974342 - 1.13762287591259 0.00283906105737 -# -Ce GFN2-GTH-q30 GFN2-xTB-GTH-q30 GFN2-xTB-STO6G-GTH-q30 GFN2-UZH-q30 GFN2-xTB-UZH-q30 GFN2-xTB-STO6G-UZH-q30 GFN2-q30 GFN2-xTB-q30 GFN2-xTB-STO6G-q30 - 3 - 3 2 2 6 1 - 7.26537447133932 -0.00409737701900 - 2.80947348910921 -0.02508271857000 - 0.75814971484196 0.26484585550000 - 0.45079168039261 0.50974370540000 - 0.27932998590427 0.26544834670000 - 0.17365258056901 0.02623132212000 - 1 0 0 6 1 - 0.05468985536670 0.30196096126945 - 0.08581322131933 1.30476826651687 - 0.21880957280711 -0.84237061150133 - 0.40830462177701 -0.08693662797569 - 0.65264589764130 0.08040482815742 - 1.40646476265479 0.01125817732456 - 2 1 1 6 1 - 0.03151510192236 0.08818658740224 - 0.04852299169699 0.58260237820929 - 0.07287954194054 0.54658006457823 - 0.15054320421754 -0.20802232268177 - 0.24507019871489 -0.11173787974342 - 1.13762287591259 0.00283906105737 -# -Pr GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13 - 3 - 3 2 2 6 1 - 7.27706452480944 -0.00409737701900 - 2.81399395745398 -0.02508271857000 - 0.75936958461465 0.26484585550000 - 0.45151700829807 0.50974370540000 - 0.27977943038699 0.26544834670000 - 0.17393198914734 0.02623132212000 - 1 0 0 6 1 - 0.05497998301173 0.30196096126945 - 0.08626845726112 1.30476826651687 - 0.21997034943822 -0.84237061150133 - 0.41047066258251 -0.08693662797569 - 0.65610815981136 0.08040482815742 - 1.41392600581720 0.01125817732456 - 2 1 1 6 1 - 0.03178955837767 0.08818658740224 - 0.04894556524077 0.58260237820929 - 0.07351423005909 0.54658006457823 - 0.15185424405810 -0.20802232268177 - 0.24720444845350 -0.11173787974342 - 1.14753012427766 0.00283906105737 -# -Nd GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14 - 3 - 3 2 2 6 1 - 7.28875890430117 -0.00409737701900 - 2.81851609864342 -0.02508271857000 - 0.76058990581239 0.26484585550000 - 0.45224260461840 0.50974370540000 - 0.28022904119115 0.26544834670000 - 0.17421150112362 0.02623132212000 - 1 0 0 6 1 - 0.05527087818044 0.30196096126945 - 0.08672489751545 1.30476826651687 - 0.22113419686788 -0.84237061150133 - 0.41264243358172 -0.08693662797569 - 0.65957958128850 0.08040482815742 - 1.42140698746676 0.01125817732456 - 2 1 1 6 1 - 0.03206520474063 0.08818658740224 - 0.04936997085476 0.58260237820929 - 0.07415166987190 0.54658006457823 - 0.15317096791997 -0.20802232268177 - 0.24934795124500 -0.11173787974342 - 1.15748032557911 0.00283906105737 -# -Pm GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15 - 3 - 3 2 2 6 1 - 7.30046774798483 -0.00409737701900 - 2.82304383304268 -0.02508271857000 - 0.76181173636427 0.26484585550000 - 0.45296909839245 0.50974370540000 - 0.28067920809638 0.26544834670000 - 0.17449135881425 0.02623132212000 - 1 0 0 6 1 - 0.05556254087283 0.30196096126945 - 0.08718254208234 1.30476826651687 - 0.22230111509608 -0.84237061150133 - 0.41481993477464 -0.08693662797569 - 0.66306016207272 0.08040482815742 - 1.42890770760347 0.01125817732456 - 2 1 1 6 1 - 0.03234204101124 0.08818658740224 - 0.04979620853894 0.58260237820929 - 0.07479186137895 0.54658006457823 - 0.15449337580316 -0.20802232268177 - 0.25150070708940 -0.11173787974342 - 1.16747347981692 0.00283906105737 -# -Sm GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16 - 3 - 3 2 2 6 1 - 7.31218598881104 -0.00409737701900 - 2.82757520125640 -0.02508271857000 - 0.76303454751817 0.26484585550000 - 0.45369617522712 0.50974370540000 - 0.28112973629114 0.26544834670000 - 0.17477144110970 0.02623132212000 - 1 0 0 6 1 - 0.05585503516199 0.30196096126945 - 0.08764149149814 1.30476826651687 - 0.22347136047396 -0.84237061150133 - 0.41700364451949 -0.08693662797569 - 0.66655066678562 0.08040482815742 - 1.43642981400195 0.01125817732456 - 2 1 1 6 1 - 0.03262001823132 0.08818658740224 - 0.05022420291368 0.58260237820929 - 0.07543469136311 0.54658006457823 - 0.15582123384131 -0.20802232268177 - 0.25366233527425 -0.11173787974342 - 1.17750781971296 0.00283906105737 -# -Eu GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17 - 3 - 3 2 2 6 1 - 7.32390854344595 -0.00409737701900 - 2.83210823759216 -0.02508271857000 - 0.76425780882270 0.26484585550000 - 0.45442351971889 0.50974370540000 - 0.28158043033779 0.26544834670000 - 0.17505162651118 0.02623132212000 - 1 0 0 6 1 - 0.05614823306968 0.30196096126945 - 0.08810154495365 1.30476826651687 - 0.22464442097119 -0.84237061150133 - 0.41919260735368 -0.08693662797569 - 0.67004956818823 0.08040482815742 - 1.44397001543209 0.01125817732456 - 2 1 1 6 1 - 0.03289923410815 0.08818658740224 - 0.05065410441635 0.58260237820929 - 0.07608038577515 0.54658006457823 - 0.15715500876834 -0.20802232268177 - 0.25583359559854 -0.11173787974342 - 1.18758687227598 0.00283906105737 -# -Gd GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18 - 3 - 3 2 2 6 1 - 7.33564557448570 -0.00409737701900 - 2.83664687186037 -0.02508271857000 - 0.76548258075579 0.26484585550000 - 0.45515176242215 0.50974370540000 - 0.28203168095506 0.26544834670000 - 0.17533215791893 0.02623132212000 - 1 0 0 6 1 - 0.05644219850105 0.30196096126945 - 0.08856280272171 1.30476826651687 - 0.22582055226695 -0.84237061150133 - 0.42138730038158 -0.08693662797569 - 0.67355762889792 0.08040482815742 - 1.45152995534938 0.01125817732456 - 2 1 1 6 1 - 0.03317963989264 0.08818658740224 - 0.05108583798923 0.58260237820929 - 0.07672883188145 0.54658006457823 - 0.15849446771669 -0.20802232268177 - 0.25801410897574 -0.11173787974342 - 1.19770887777537 0.00283906105737 -# -Tb GFN2-GTH-q19 GFN2-xTB-GTH-q19 GFN2-xTB-STO6G-GTH-q19 GFN2-UZH-q19 GFN2-xTB-UZH-q19 GFN2-xTB-STO6G-UZH-q19 GFN2-q19 GFN2-xTB-q19 GFN2-xTB-STO6G-q19 - 3 - 3 2 2 6 1 - 7.34739200266799 -0.00409737701900 - 2.84118913994305 -0.02508271857000 - 0.76670833329090 0.26484585550000 - 0.45588058818603 0.50974370540000 - 0.28248329286186 0.26544834670000 - 0.17561291393149 0.02623132212000 - 1 0 0 6 1 - 0.05673693145610 0.30196096126945 - 0.08902526480233 1.30476826651687 - 0.22699975436126 -0.84237061150133 - 0.42358772360319 -0.08693662797569 - 0.67707484891470 0.08040482815742 - 1.45910963375382 0.01125817732456 - 2 1 1 6 1 - 0.03346123558478 0.08818658740224 - 0.05151940363231 0.58260237820929 - 0.07738002968199 0.54658006457823 - 0.15983961068635 -0.20802232268177 - 0.26020387540583 -0.11173787974342 - 1.20787383621113 0.00283906105737 -# -Dy GFN2-GTH-q20 GFN2-xTB-GTH-q20 GFN2-xTB-STO6G-GTH-q20 GFN2-UZH-q20 GFN2-xTB-UZH-q20 GFN2-xTB-STO6G-UZH-q20 GFN2-q20 GFN2-xTB-q20 GFN2-xTB-STO6G-q20 - 3 - 3 2 2 6 1 - 7.35914782799284 -0.00409737701900 - 2.84573504184020 -0.02508271857000 - 0.76793506642805 0.26484585550000 - 0.45660999701051 0.50974370540000 - 0.28293526605818 0.26544834670000 - 0.17589389454886 0.02623132212000 - 1 0 0 6 1 - 0.05703243193482 0.30196096126945 - 0.08948893119550 1.30476826651687 - 0.22818202725411 -0.84237061150133 - 0.42579387701850 -0.08693662797569 - 0.68060122823855 0.08040482815742 - 1.46670905064540 0.01125817732456 - 2 1 1 6 1 - 0.03374402118458 0.08818658740224 - 0.05195480134559 0.58260237820929 - 0.07803397917678 0.54658006457823 - 0.16119043767732 -0.20802232268177 - 0.26240289488882 -0.11173787974342 - 1.21808174758325 0.00283906105737 -# -Ho GFN2-GTH-q21 GFN2-xTB-GTH-q21 GFN2-xTB-STO6G-GTH-q21 GFN2-UZH-q21 GFN2-xTB-UZH-q21 GFN2-xTB-STO6G-UZH-q21 GFN2-q21 GFN2-xTB-q21 GFN2-xTB-STO6G-q21 - 3 - 3 2 2 6 1 - 7.37090795084194 -0.00409737701900 - 2.85028260556228 -0.02508271857000 - 0.76916224801652 0.26484585550000 - 0.45733967248170 0.50974370540000 - 0.28338740448031 0.26544834670000 - 0.17617497788305 0.02623132212000 - 1 0 0 6 1 - 0.05732869993722 0.30196096126945 - 0.08995380190121 1.30476826651687 - 0.22936737094549 -0.84237061150133 - 0.42800576062751 -0.08693662797569 - 0.68413676686949 0.08040482815742 - 1.47432820602413 0.01125817732456 - 2 1 1 6 1 - 0.03402799669203 0.08818658740224 - 0.05239203112908 0.58260237820929 - 0.07869068036583 0.54658006457823 - 0.16254694868960 -0.20802232268177 - 0.26461116742472 -0.11173787974342 - 1.22833261189175 0.00283906105737 -# -Er GFN2-GTH-q22 GFN2-xTB-GTH-q22 GFN2-xTB-STO6G-GTH-q22 GFN2-UZH-q22 GFN2-xTB-UZH-q22 GFN2-xTB-STO6G-UZH-q22 GFN2-q22 GFN2-xTB-q22 GFN2-xTB-STO6G-q22 - 3 - 3 2 2 6 1 - 7.38268256638032 -0.00409737701900 - 2.85483577351392 -0.02508271857000 - 0.77039094193285 0.26484585550000 - 0.45807024717479 0.50974370540000 - 0.28384010009914 0.26544834670000 - 0.17645640761273 0.02623132212000 - 1 0 0 6 1 - 0.05762580054412 0.30196096126945 - 0.09041997903705 1.30476826651687 - 0.23055604581840 -0.84237061150133 - 0.43022386031197 -0.08693662797569 - 0.68768224145491 0.08040482815742 - 1.48196877358043 0.01125817732456 - 2 1 1 6 1 - 0.03431316210714 0.08818658740224 - 0.05283109298278 0.58260237820929 - 0.07935013324913 0.54658006457823 - 0.16390914372319 -0.20802232268177 - 0.26682869301351 -0.11173787974342 - 1.23862642913660 0.00283906105737 -# -Tm GFN2-GTH-q23 GFN2-xTB-GTH-q23 GFN2-xTB-STO6G-GTH-q23 GFN2-UZH-q23 GFN2-xTB-UZH-q23 GFN2-xTB-STO6G-UZH-q23 GFN2-q23 GFN2-xTB-q23 GFN2-xTB-STO6G-q23 - 3 - 3 2 2 6 1 - 7.39446657906124 -0.00409737701900 - 2.85939257528002 -0.02508271857000 - 0.77162061645120 0.26484585550000 - 0.45880140492848 0.50974370540000 - 0.28429315700750 0.26544834670000 - 0.17673806194721 0.02623132212000 - 1 0 0 6 1 - 0.05792360376183 0.30196096126945 - 0.09088725863140 1.30476826651687 - 0.23174753177882 -0.84237061150133 - 0.43244720556226 -0.08693662797569 - 0.69123610070423 0.08040482815742 - 1.48962741025260 0.01125817732456 - 2 1 1 6 1 - 0.03459946700814 0.08818658740224 - 0.05327190927361 0.58260237820929 - 0.08001222122499 0.54658006457823 - 0.16527678192051 -0.20802232268177 - 0.26905507956166 -0.11173787974342 - 1.24896137920838 0.00283906105737 -# -Yb GFN2-GTH-q24 GFN2-xTB-GTH-q24 GFN2-xTB-STO6G-GTH-q24 GFN2-UZH-q24 GFN2-xTB-UZH-q24 GFN2-xTB-STO6G-UZH-q24 GFN2-q24 GFN2-xTB-q24 GFN2-xTB-STO6G-q24 - 3 - 3 2 2 6 1 - 7.40625487705354 -0.00409737701900 - 2.86395103414841 -0.02508271857000 - 0.77285073814646 0.26484585550000 - 0.45953282857111 0.50974370540000 - 0.28474637867213 0.26544834670000 - 0.17701981870661 0.02623132212000 - 1 0 0 6 1 - 0.05822217450321 0.30196096126945 - 0.09135574253829 1.30476826651687 - 0.23294208853777 -0.84237061150133 - 0.43467628100626 -0.08693662797569 - 0.69479911926064 0.08040482815742 - 1.49730578541191 0.01125817732456 - 2 1 1 6 1 - 0.03488701202947 0.08818658740224 - 0.05371463494578 0.58260237820929 - 0.08067717701327 0.54658006457823 - 0.16665034399795 -0.20802232268177 - 0.27129110963034 -0.11173787974342 - 1.25934109477845 0.00283906105737 -# -Lu GFN2-GTH-q25 GFN2-xTB-GTH-q25 GFN2-xTB-STO6G-GTH-q25 GFN2-UZH-q25 GFN2-xTB-UZH-q25 GFN2-xTB-STO6G-UZH-q25 GFN2-q25 GFN2-xTB-q25 GFN2-xTB-STO6G-q25 - 3 - 3 2 2 6 1 - 7.41805767994800 -0.00409737701900 - 2.86851510196900 -0.02508271857000 - 0.77408237344400 0.26484585550000 - 0.46026515219340 0.50974370540000 - 0.28520015800300 0.26544834670000 - 0.17730192215340 0.02623132212000 - 1 0 0 6 1 - 0.05852151276827 0.30196096126945 - 0.09182543075774 1.30476826651687 - 0.23413971609527 -0.84237061150133 - 0.43691108664396 -0.08693662797569 - 0.69837129712413 0.08040482815742 - 1.50500389905836 0.01125817732456 - 2 1 1 6 1 - 0.03517574695845 0.08818658740224 - 0.05415919268817 0.58260237820929 - 0.08134488449581 0.54658006457823 - 0.16802959009670 -0.20802232268177 - 0.27353639275192 -0.11173787974342 - 1.26976376328489 0.00283906105737 -# -Hf GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12 - 3 - 3 2 2 6 1 - 6.14163199698893 -0.00409737701900 - 2.37492951581124 -0.02508271857000 - 0.64088596748174 0.26484585550000 - 0.38106729655812 0.50974370540000 - 0.23612574767008 0.26544834670000 - 0.14679356850628 0.02623132212000 - 1 0 0 6 1 - 0.08847782846898 0.30196096126945 - 0.13882954023838 1.30476826651687 - 0.35399244924655 -0.84237061150133 - 0.66055955069639 -0.08693662797569 - 1.05585746013238 0.08040482815742 - 2.27539362068977 0.01125817732456 - 2 1 1 6 1 - 0.03743158742584 0.08818658740224 - 0.05763245222381 0.58260237820929 - 0.08656157776112 0.54658006457823 - 0.17880542236278 -0.20802232268177 - 0.29107843570559 -0.11173787974342 - 1.35119442869822 0.00283906105737 -# -Ta GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5 - 3 - 3 2 2 6 1 - 3.59545213457729 -0.00409737701900 - 1.39033817090971 -0.02508271857000 - 0.37518933419205 0.26484585550000 - 0.22308552930218 0.50974370540000 - 0.13823342458573 0.26544834670000 - 0.08593631944846 0.02623132212000 - 1 0 0 6 1 - 0.07324317214871 0.30196096126945 - 0.11492501670710 1.30476826651687 - 0.29303985357864 -0.84237061150133 - 0.54682034723634 -0.08693662797569 - 0.87405343299175 0.08040482815742 - 1.88360236174500 0.01125817732456 - 2 1 1 6 1 - 0.03640281350903 0.08818658740224 - 0.05604847548953 0.58260237820929 - 0.08418250971932 0.54658006457823 - 0.17389111422463 -0.20802232268177 - 0.28307840356715 -0.11173787974342 - 1.31405805056473 0.00283906105737 -# -Ta GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13 - 3 - 3 2 2 6 1 - 3.59545213457729 -0.00409737701900 - 1.39033817090971 -0.02508271857000 - 0.37518933419205 0.26484585550000 - 0.22308552930218 0.50974370540000 - 0.13823342458573 0.26544834670000 - 0.08593631944846 0.02623132212000 - 1 0 0 6 1 - 0.07324317214871 0.30196096126945 - 0.11492501670710 1.30476826651687 - 0.29303985357864 -0.84237061150133 - 0.54682034723634 -0.08693662797569 - 0.87405343299175 0.08040482815742 - 1.88360236174500 0.01125817732456 - 2 1 1 6 1 - 0.03640281350903 0.08818658740224 - 0.05604847548953 0.58260237820929 - 0.08418250971932 0.54658006457823 - 0.17389111422463 -0.20802232268177 - 0.28307840356715 -0.11173787974342 - 1.31405805056473 0.00283906105737 -# -W GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6 - 3 - 3 2 2 6 1 - 4.09963688411894 -0.00409737701900 - 1.58530316452955 -0.02508271857000 - 0.42780156025150 0.26484585550000 - 0.25436847161586 0.50974370540000 - 0.15761768613180 0.26544834670000 - 0.09798703798841 0.02623132212000 - 1 0 0 6 1 - 0.06577816444837 0.30196096126945 - 0.10321175921823 1.30476826651687 - 0.26317297726384 -0.84237061150133 - 0.49108794265766 -0.08693662797569 - 0.78496914818581 0.08040482815742 - 1.69162397355826 0.01125817732456 - 2 1 1 6 1 - 0.03905997309304 0.08818658740224 - 0.06013963574502 0.58260237820929 - 0.09032726450459 0.54658006457823 - 0.18658399140077 -0.20802232268177 - 0.30374121560167 -0.11173787974342 - 1.40997541536232 0.00283906105737 -# -W GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14 - 3 - 3 2 2 6 1 - 4.09963688411894 -0.00409737701900 - 1.58530316452955 -0.02508271857000 - 0.42780156025150 0.26484585550000 - 0.25436847161586 0.50974370540000 - 0.15761768613180 0.26544834670000 - 0.09798703798841 0.02623132212000 - 1 0 0 6 1 - 0.06577816444837 0.30196096126945 - 0.10321175921823 1.30476826651687 - 0.26317297726384 -0.84237061150133 - 0.49108794265766 -0.08693662797569 - 0.78496914818581 0.08040482815742 - 1.69162397355826 0.01125817732456 - 2 1 1 6 1 - 0.03905997309304 0.08818658740224 - 0.06013963574502 0.58260237820929 - 0.09032726450459 0.54658006457823 - 0.18658399140077 -0.20802232268177 - 0.30374121560167 -0.11173787974342 - 1.40997541536232 0.00283906105737 -# -Re GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7 - 3 - 3 2 2 6 1 - 4.51627131915156 -0.00409737701900 - 1.74641301571364 -0.02508271857000 - 0.47127781592963 0.26484585550000 - 0.28021921582990 0.50974370540000 - 0.17363592322667 0.26544834670000 - 0.10794518193305 0.02623132212000 - 1 0 0 6 1 - 0.08793159802243 0.30196096126945 - 0.13797245634436 1.30476826651687 - 0.35180702655960 -0.84237061150133 - 0.65648149244614 -0.08693662797569 - 1.04933897406728 0.08040482815742 - 2.26134615484411 0.01125817732456 - 2 1 1 6 1 - 0.04922676853400 0.08818658740224 - 0.07579318914245 0.58260237820929 - 0.11383825921963 0.54658006457823 - 0.23514934162802 -0.20802232268177 - 0.38280104492250 -0.11173787974342 - 1.77697340562290 0.00283906105737 -# -Re GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15 - 3 - 3 2 2 6 1 - 4.51627131915156 -0.00409737701900 - 1.74641301571364 -0.02508271857000 - 0.47127781592963 0.26484585550000 - 0.28021921582990 0.50974370540000 - 0.17363592322667 0.26544834670000 - 0.10794518193305 0.02623132212000 - 1 0 0 6 1 - 0.08793159802243 0.30196096126945 - 0.13797245634436 1.30476826651687 - 0.35180702655960 -0.84237061150133 - 0.65648149244614 -0.08693662797569 - 1.04933897406728 0.08040482815742 - 2.26134615484411 0.01125817732456 - 2 1 1 6 1 - 0.04922676853400 0.08818658740224 - 0.07579318914245 0.58260237820929 - 0.11383825921963 0.54658006457823 - 0.23514934162802 -0.20802232268177 - 0.38280104492250 -0.11173787974342 - 1.77697340562290 0.00283906105737 -# -Os GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8 - 3 - 3 2 2 6 1 - 5.55538229938233 -0.00409737701900 - 2.14823053561120 -0.02508271857000 - 0.57971017498543 0.26484585550000 - 0.34469250440442 0.50974370540000 - 0.21358635614734 0.26544834670000 - 0.13278138327773 0.02623132212000 - 1 0 0 6 1 - 0.08684501009457 0.30196096126945 - 0.13626750375834 1.30476826651687 - 0.34745967843226 -0.84237061150133 - 0.64836922244764 -0.08693662797569 - 1.03637208745200 0.08040482815742 - 2.23340225881774 0.01125817732456 - 2 1 1 6 1 - 0.04690279911107 0.08818658740224 - 0.07221503320657 0.58260237820929 - 0.10846401586656 0.54658006457823 - 0.22404806693456 -0.20802232268177 - 0.36472921225988 -0.11173787974342 - 1.69308344121892 0.00283906105737 -# -Os GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16 - 3 - 3 2 2 6 1 - 5.55538229938233 -0.00409737701900 - 2.14823053561120 -0.02508271857000 - 0.57971017498543 0.26484585550000 - 0.34469250440442 0.50974370540000 - 0.21358635614734 0.26544834670000 - 0.13278138327773 0.02623132212000 - 1 0 0 6 1 - 0.08684501009457 0.30196096126945 - 0.13626750375834 1.30476826651687 - 0.34745967843226 -0.84237061150133 - 0.64836922244764 -0.08693662797569 - 1.03637208745200 0.08040482815742 - 2.23340225881774 0.01125817732456 - 2 1 1 6 1 - 0.04690279911107 0.08818658740224 - 0.07221503320657 0.58260237820929 - 0.10846401586656 0.54658006457823 - 0.22404806693456 -0.20802232268177 - 0.36472921225988 -0.11173787974342 - 1.69308344121892 0.00283906105737 -# -Ir GFN2-GTH-q9 GFN2-xTB-GTH-q9 GFN2-xTB-STO6G-GTH-q9 GFN2-UZH-q9 GFN2-xTB-UZH-q9 GFN2-xTB-STO6G-UZH-q9 GFN2-q9 GFN2-xTB-q9 GFN2-xTB-STO6G-q9 - 3 - 3 2 2 6 1 - 6.70030955149430 -0.00409737701900 - 2.59096652595228 -0.02508271857000 - 0.69918457690754 0.26484585550000 - 0.41573133136962 0.50974370540000 - 0.25760508008999 0.26544834670000 - 0.16014674106862 0.02623132212000 - 1 0 0 6 1 - 0.08239406190727 0.30196096126945 - 0.12928357229030 1.30476826651687 - 0.32965180410311 -0.84237061150133 - 0.61513924398127 -0.08693662797569 - 0.98325633032341 0.08040482815742 - 2.11893675614152 0.01125817732456 - 2 1 1 6 1 - 0.05186829515321 0.08818658740224 - 0.07986027972419 0.58260237820929 - 0.11994686234284 0.54658006457823 - 0.24776754233257 -0.20802232268177 - 0.40334229067426 -0.11173787974342 - 1.87232645625688 0.00283906105737 -# -Ir GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17 - 3 - 3 2 2 6 1 - 6.70030955149430 -0.00409737701900 - 2.59096652595228 -0.02508271857000 - 0.69918457690754 0.26484585550000 - 0.41573133136962 0.50974370540000 - 0.25760508008999 0.26544834670000 - 0.16014674106862 0.02623132212000 - 1 0 0 6 1 - 0.08239406190727 0.30196096126945 - 0.12928357229030 1.30476826651687 - 0.32965180410311 -0.84237061150133 - 0.61513924398127 -0.08693662797569 - 0.98325633032341 0.08040482815742 - 2.11893675614152 0.01125817732456 - 2 1 1 6 1 - 0.05186829515321 0.08818658740224 - 0.07986027972419 0.58260237820929 - 0.11994686234284 0.54658006457823 - 0.24776754233257 -0.20802232268177 - 0.40334229067426 -0.11173787974342 - 1.87232645625688 0.00283906105737 -# -Pt GFN2-GTH-q10 GFN2-xTB-GTH-q10 GFN2-xTB-STO6G-GTH-q10 GFN2-UZH-q10 GFN2-xTB-UZH-q10 GFN2-xTB-STO6G-UZH-q10 GFN2-q10 GFN2-xTB-q10 GFN2-xTB-STO6G-q10 - 3 - 3 2 2 6 1 - 6.45157295010636 -0.00409737701900 - 2.49478168508451 -0.02508271857000 - 0.67322864247403 0.26484585550000 - 0.40029807449385 0.50974370540000 - 0.24804196787414 0.26544834670000 - 0.15420158946173 0.02623132212000 - 1 0 0 6 1 - 0.09968253695877 0.30196096126945 - 0.15641071910613 1.30476826651687 - 0.39882155807561 -0.84237061150133 - 0.74421188861848 -0.08693662797569 - 1.18956977260963 0.08040482815742 - 2.56354628741457 0.01125817732456 - 2 1 1 6 1 - 0.04840566350457 0.08818658740224 - 0.07452895485174 0.58260237820929 - 0.11193943120449 0.54658006457823 - 0.23122703852285 -0.20802232268177 - 0.37641590381700 -0.11173787974342 - 1.74733339787965 0.00283906105737 -# -Pt GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18 - 3 - 3 2 2 6 1 - 6.45157295010636 -0.00409737701900 - 2.49478168508451 -0.02508271857000 - 0.67322864247403 0.26484585550000 - 0.40029807449385 0.50974370540000 - 0.24804196787414 0.26544834670000 - 0.15420158946173 0.02623132212000 - 1 0 0 6 1 - 0.09968253695877 0.30196096126945 - 0.15641071910613 1.30476826651687 - 0.39882155807561 -0.84237061150133 - 0.74421188861848 -0.08693662797569 - 1.18956977260963 0.08040482815742 - 2.56354628741457 0.01125817732456 - 2 1 1 6 1 - 0.04840566350457 0.08818658740224 - 0.07452895485174 0.58260237820929 - 0.11193943120449 0.54658006457823 - 0.23122703852285 -0.20802232268177 - 0.37641590381700 -0.11173787974342 - 1.74733339787965 0.00283906105737 -# -Au GFN2-GTH-q1 GFN2-xTB-GTH-q1 GFN2-xTB-STO6G-GTH-q1 GFN2-UZH-q1 GFN2-xTB-UZH-q1 GFN2-xTB-STO6G-UZH-q1 GFN2-q1 GFN2-xTB-q1 GFN2-xTB-STO6G-q1 - 3 - 3 2 2 6 1 - 9.26678708784540 -0.00409737701900 - 3.58340685056552 -0.02508271857000 - 0.96699929451207 0.26484585550000 - 0.57497249999287 0.50974370540000 - 0.35627778263005 0.26544834670000 - 0.22148913283629 0.02623132212000 - 1 0 0 6 1 - 0.08757999052357 0.30196096126945 - 0.13742075307298 1.30476826651687 - 0.35040027413531 -0.84237061150133 - 0.65385645411184 -0.08693662797569 - 1.04514303699319 0.08040482815742 - 2.25230382781449 0.01125817732456 - 2 1 1 6 1 - 0.07981843771823 0.08818658740224 - 0.12289439520804 0.58260237820929 - 0.18458233749788 0.54658006457823 - 0.38128143768475 -0.20802232268177 - 0.62069037380578 -0.11173787974342 - 2.88126247827325 0.00283906105737 -# -Au GFN2-GTH-q11 GFN2-xTB-GTH-q11 GFN2-xTB-STO6G-GTH-q11 GFN2-UZH-q11 GFN2-xTB-UZH-q11 GFN2-xTB-STO6G-UZH-q11 GFN2-q11 GFN2-xTB-q11 GFN2-xTB-STO6G-q11 - 3 - 3 2 2 6 1 - 9.26678708784540 -0.00409737701900 - 3.58340685056552 -0.02508271857000 - 0.96699929451207 0.26484585550000 - 0.57497249999287 0.50974370540000 - 0.35627778263005 0.26544834670000 - 0.22148913283629 0.02623132212000 - 1 0 0 6 1 - 0.08757999052357 0.30196096126945 - 0.13742075307298 1.30476826651687 - 0.35040027413531 -0.84237061150133 - 0.65385645411184 -0.08693662797569 - 1.04514303699319 0.08040482815742 - 2.25230382781449 0.01125817732456 - 2 1 1 6 1 - 0.07981843771823 0.08818658740224 - 0.12289439520804 0.58260237820929 - 0.18458233749788 0.54658006457823 - 0.38128143768475 -0.20802232268177 - 0.62069037380578 -0.11173787974342 - 2.88126247827325 0.00283906105737 -# -Au GFN2-GTH-q19 GFN2-xTB-GTH-q19 GFN2-xTB-STO6G-GTH-q19 GFN2-UZH-q19 GFN2-xTB-UZH-q19 GFN2-xTB-STO6G-UZH-q19 GFN2-q19 GFN2-xTB-q19 GFN2-xTB-STO6G-q19 - 3 - 3 2 2 6 1 - 9.26678708784540 -0.00409737701900 - 3.58340685056552 -0.02508271857000 - 0.96699929451207 0.26484585550000 - 0.57497249999287 0.50974370540000 - 0.35627778263005 0.26544834670000 - 0.22148913283629 0.02623132212000 - 1 0 0 6 1 - 0.08757999052357 0.30196096126945 - 0.13742075307298 1.30476826651687 - 0.35040027413531 -0.84237061150133 - 0.65385645411184 -0.08693662797569 - 1.04514303699319 0.08040482815742 - 2.25230382781449 0.01125817732456 - 2 1 1 6 1 - 0.07981843771823 0.08818658740224 - 0.12289439520804 0.58260237820929 - 0.18458233749788 0.54658006457823 - 0.38128143768475 -0.20802232268177 - 0.62069037380578 -0.11173787974342 - 2.88126247827325 0.00283906105737 -# -Hg GFN2-GTH-q2 GFN2-xTB-GTH-q2 GFN2-xTB-STO6G-GTH-q2 GFN2-UZH-q2 GFN2-xTB-UZH-q2 GFN2-xTB-STO6G-UZH-q2 GFN2-q2 GFN2-xTB-q2 GFN2-xTB-STO6G-q2 - 2 - 1 0 0 6 1 - 0.09256997655166 0.30196096126945 - 0.14525048260028 1.30476826651687 - 0.37036479413264 -0.84237061150133 - 0.69111079212773 -0.08693662797569 - 1.10469144663302 0.08040482815742 - 2.38063182333739 0.01125817732456 - 2 1 1 6 1 - 0.03974126434645 0.08818658740224 - 0.06118860236154 0.58260237820929 - 0.09190276930857 0.54658006457823 - 0.18983842378518 -0.20802232268177 - 0.30903912589457 -0.11173787974342 - 1.43456846655884 0.00283906105737 -# -Hg GFN2-GTH-q12 GFN2-xTB-GTH-q12 GFN2-xTB-STO6G-GTH-q12 GFN2-UZH-q12 GFN2-xTB-UZH-q12 GFN2-xTB-STO6G-UZH-q12 GFN2-q12 GFN2-xTB-q12 GFN2-xTB-STO6G-q12 - 2 - 1 0 0 6 1 - 0.09256997655166 0.30196096126945 - 0.14525048260028 1.30476826651687 - 0.37036479413264 -0.84237061150133 - 0.69111079212773 -0.08693662797569 - 1.10469144663302 0.08040482815742 - 2.38063182333739 0.01125817732456 - 2 1 1 6 1 - 0.03974126434645 0.08818658740224 - 0.06118860236154 0.58260237820929 - 0.09190276930857 0.54658006457823 - 0.18983842378518 -0.20802232268177 - 0.30903912589457 -0.11173787974342 - 1.43456846655884 0.00283906105737 -# -Hg GFN2-GTH-q20 GFN2-xTB-GTH-q20 GFN2-xTB-STO6G-GTH-q20 GFN2-UZH-q20 GFN2-xTB-UZH-q20 GFN2-xTB-STO6G-UZH-q20 GFN2-q20 GFN2-xTB-q20 GFN2-xTB-STO6G-q20 - 2 - 1 0 0 6 1 - 0.09256997655166 0.30196096126945 - 0.14525048260028 1.30476826651687 - 0.37036479413264 -0.84237061150133 - 0.69111079212773 -0.08693662797569 - 1.10469144663302 0.08040482815742 - 2.38063182333739 0.01125817732456 - 2 1 1 6 1 - 0.03974126434645 0.08818658740224 - 0.06118860236154 0.58260237820929 - 0.09190276930857 0.54658006457823 - 0.18983842378518 -0.20802232268177 - 0.30903912589457 -0.11173787974342 - 1.43456846655884 0.00283906105737 -# -Tl GFN2-GTH-q3 GFN2-xTB-GTH-q3 GFN2-xTB-STO6G-GTH-q3 GFN2-UZH-q3 GFN2-xTB-UZH-q3 GFN2-xTB-STO6G-UZH-q3 GFN2-q3 GFN2-xTB-q3 GFN2-xTB-STO6G-q3 - 2 - 1 0 0 6 1 - 0.09671719080282 0.30196096126945 - 0.15175782865207 1.30476826651687 - 0.38695745418908 -0.84237061150133 - 0.72207314766686 -0.08693662797569 - 1.15418256979489 0.08040482815742 - 2.48728616843163 0.01125817732456 - 2 1 1 6 1 - 0.05508041866102 0.08818658740224 - 0.08480590365659 0.58260237820929 - 0.12737498650003 0.54658006457823 - 0.26311140402783 -0.20802232268177 - 0.42832065654773 -0.11173787974342 - 1.98827674547844 0.00283906105737 -# -Tl GFN2-GTH-q13 GFN2-xTB-GTH-q13 GFN2-xTB-STO6G-GTH-q13 GFN2-UZH-q13 GFN2-xTB-UZH-q13 GFN2-xTB-STO6G-UZH-q13 GFN2-q13 GFN2-xTB-q13 GFN2-xTB-STO6G-q13 - 2 - 1 0 0 6 1 - 0.09671719080282 0.30196096126945 - 0.15175782865207 1.30476826651687 - 0.38695745418908 -0.84237061150133 - 0.72207314766686 -0.08693662797569 - 1.15418256979489 0.08040482815742 - 2.48728616843163 0.01125817732456 - 2 1 1 6 1 - 0.05508041866102 0.08818658740224 - 0.08480590365659 0.58260237820929 - 0.12737498650003 0.54658006457823 - 0.26311140402783 -0.20802232268177 - 0.42832065654773 -0.11173787974342 - 1.98827674547844 0.00283906105737 -# -Tl GFN2-GTH-q21 GFN2-xTB-GTH-q21 GFN2-xTB-STO6G-GTH-q21 GFN2-UZH-q21 GFN2-xTB-UZH-q21 GFN2-xTB-STO6G-UZH-q21 GFN2-q21 GFN2-xTB-q21 GFN2-xTB-STO6G-q21 - 2 - 1 0 0 6 1 - 0.09671719080282 0.30196096126945 - 0.15175782865207 1.30476826651687 - 0.38695745418908 -0.84237061150133 - 0.72207314766686 -0.08693662797569 - 1.15418256979489 0.08040482815742 - 2.48728616843163 0.01125817732456 - 2 1 1 6 1 - 0.05508041866102 0.08818658740224 - 0.08480590365659 0.58260237820929 - 0.12737498650003 0.54658006457823 - 0.26311140402783 -0.20802232268177 - 0.42832065654773 -0.11173787974342 - 1.98827674547844 0.00283906105737 -# -Pb GFN2-GTH-q4 GFN2-xTB-GTH-q4 GFN2-xTB-STO6G-GTH-q4 GFN2-UZH-q4 GFN2-xTB-UZH-q4 GFN2-xTB-STO6G-UZH-q4 GFN2-q4 GFN2-xTB-q4 GFN2-xTB-STO6G-q4 - 2 - 1 0 0 6 1 - 0.16105956020056 0.30196096126945 - 0.25271669841533 1.30476826651687 - 0.64438593460682 -0.84237061150133 - 1.20244170276776 -0.08693662797569 - 1.92201753937725 0.08040482815742 - 4.14198564965818 0.01125817732456 - 2 1 1 6 1 - 0.07007585299181 0.08818658740224 - 0.10789398813489 0.58260237820929 - 0.16205234175402 0.54658006457823 - 0.33474248230746 -0.20802232268177 - 0.54492932499871 -0.11173787974342 - 2.52957752156288 0.00283906105737 -# -Pb GFN2-GTH-q14 GFN2-xTB-GTH-q14 GFN2-xTB-STO6G-GTH-q14 GFN2-UZH-q14 GFN2-xTB-UZH-q14 GFN2-xTB-STO6G-UZH-q14 GFN2-q14 GFN2-xTB-q14 GFN2-xTB-STO6G-q14 - 2 - 1 0 0 6 1 - 0.16105956020056 0.30196096126945 - 0.25271669841533 1.30476826651687 - 0.64438593460682 -0.84237061150133 - 1.20244170276776 -0.08693662797569 - 1.92201753937725 0.08040482815742 - 4.14198564965818 0.01125817732456 - 2 1 1 6 1 - 0.07007585299181 0.08818658740224 - 0.10789398813489 0.58260237820929 - 0.16205234175402 0.54658006457823 - 0.33474248230746 -0.20802232268177 - 0.54492932499871 -0.11173787974342 - 2.52957752156288 0.00283906105737 -# -Pb GFN2-GTH-q22 GFN2-xTB-GTH-q22 GFN2-xTB-STO6G-GTH-q22 GFN2-UZH-q22 GFN2-xTB-UZH-q22 GFN2-xTB-STO6G-UZH-q22 GFN2-q22 GFN2-xTB-q22 GFN2-xTB-STO6G-q22 - 2 - 1 0 0 6 1 - 0.16105956020056 0.30196096126945 - 0.25271669841533 1.30476826651687 - 0.64438593460682 -0.84237061150133 - 1.20244170276776 -0.08693662797569 - 1.92201753937725 0.08040482815742 - 4.14198564965818 0.01125817732456 - 2 1 1 6 1 - 0.07007585299181 0.08818658740224 - 0.10789398813489 0.58260237820929 - 0.16205234175402 0.54658006457823 - 0.33474248230746 -0.20802232268177 - 0.54492932499871 -0.11173787974342 - 2.52957752156288 0.00283906105737 -# -Bi GFN2-GTH-q5 GFN2-xTB-GTH-q5 GFN2-xTB-STO6G-GTH-q5 GFN2-UZH-q5 GFN2-xTB-UZH-q5 GFN2-xTB-STO6G-UZH-q5 GFN2-q5 GFN2-xTB-q5 GFN2-xTB-STO6G-q5 - 2 - 1 0 0 6 1 - 0.14285587441706 0.30196096126945 - 0.22415350499504 1.30476826651687 - 0.57155449844569 -0.84237061150133 - 1.06653625944668 -0.08693662797569 - 1.70478235437102 0.08040482815742 - 3.67383954773020 0.01125817732456 - 2 1 1 6 1 - 0.09524606217169 0.08818658740224 - 0.14664791170003 0.58260237820929 - 0.22025914432429 0.54658006457823 - 0.45497702732333 -0.20802232268177 - 0.74065987286758 -0.11173787974342 - 3.43816432623420 0.00283906105737 -# -Bi GFN2-GTH-q15 GFN2-xTB-GTH-q15 GFN2-xTB-STO6G-GTH-q15 GFN2-UZH-q15 GFN2-xTB-UZH-q15 GFN2-xTB-STO6G-UZH-q15 GFN2-q15 GFN2-xTB-q15 GFN2-xTB-STO6G-q15 - 2 - 1 0 0 6 1 - 0.14285587441706 0.30196096126945 - 0.22415350499504 1.30476826651687 - 0.57155449844569 -0.84237061150133 - 1.06653625944668 -0.08693662797569 - 1.70478235437102 0.08040482815742 - 3.67383954773020 0.01125817732456 - 2 1 1 6 1 - 0.09524606217169 0.08818658740224 - 0.14664791170003 0.58260237820929 - 0.22025914432429 0.54658006457823 - 0.45497702732333 -0.20802232268177 - 0.74065987286758 -0.11173787974342 - 3.43816432623420 0.00283906105737 -# -Bi GFN2-GTH-q23 GFN2-xTB-GTH-q23 GFN2-xTB-STO6G-GTH-q23 GFN2-UZH-q23 GFN2-xTB-UZH-q23 GFN2-xTB-STO6G-UZH-q23 GFN2-q23 GFN2-xTB-q23 GFN2-xTB-STO6G-q23 - 2 - 1 0 0 6 1 - 0.14285587441706 0.30196096126945 - 0.22415350499504 1.30476826651687 - 0.57155449844569 -0.84237061150133 - 1.06653625944668 -0.08693662797569 - 1.70478235437102 0.08040482815742 - 3.67383954773020 0.01125817732456 - 2 1 1 6 1 - 0.09524606217169 0.08818658740224 - 0.14664791170003 0.58260237820929 - 0.22025914432429 0.54658006457823 - 0.45497702732333 -0.20802232268177 - 0.74065987286758 -0.11173787974342 - 3.43816432623420 0.00283906105737 -# -Po GFN2-GTH-q6 GFN2-xTB-GTH-q6 GFN2-xTB-STO6G-GTH-q6 GFN2-UZH-q6 GFN2-xTB-UZH-q6 GFN2-xTB-STO6G-UZH-q6 GFN2-q6 GFN2-xTB-q6 GFN2-xTB-STO6G-q6 - 2 - 1 0 0 6 1 - 0.20190481077598 0.30196096126945 - 0.31680651002611 1.30476826651687 - 0.80780439255815 -0.84237061150133 - 1.50738499573795 -0.08693662797569 - 2.40944770439487 0.08040482815742 - 5.19240725474281 0.01125817732456 - 2 1 1 6 1 - 0.10488277433743 0.08818658740224 - 0.16148530951509 0.58260237820929 - 0.24254430685309 0.54658006457823 - 0.50101024438625 -0.20802232268177 - 0.81559762719353 -0.11173787974342 - 3.78602752640201 0.00283906105737 -# -Po GFN2-GTH-q16 GFN2-xTB-GTH-q16 GFN2-xTB-STO6G-GTH-q16 GFN2-UZH-q16 GFN2-xTB-UZH-q16 GFN2-xTB-STO6G-UZH-q16 GFN2-q16 GFN2-xTB-q16 GFN2-xTB-STO6G-q16 - 2 - 1 0 0 6 1 - 0.20190481077598 0.30196096126945 - 0.31680651002611 1.30476826651687 - 0.80780439255815 -0.84237061150133 - 1.50738499573795 -0.08693662797569 - 2.40944770439487 0.08040482815742 - 5.19240725474281 0.01125817732456 - 2 1 1 6 1 - 0.10488277433743 0.08818658740224 - 0.16148530951509 0.58260237820929 - 0.24254430685309 0.54658006457823 - 0.50101024438625 -0.20802232268177 - 0.81559762719353 -0.11173787974342 - 3.78602752640201 0.00283906105737 -# -Po GFN2-GTH-q24 GFN2-xTB-GTH-q24 GFN2-xTB-STO6G-GTH-q24 GFN2-UZH-q24 GFN2-xTB-UZH-q24 GFN2-xTB-STO6G-UZH-q24 GFN2-q24 GFN2-xTB-q24 GFN2-xTB-STO6G-q24 - 2 - 1 0 0 6 1 - 0.20190481077598 0.30196096126945 - 0.31680651002611 1.30476826651687 - 0.80780439255815 -0.84237061150133 - 1.50738499573795 -0.08693662797569 - 2.40944770439487 0.08040482815742 - 5.19240725474281 0.01125817732456 - 2 1 1 6 1 - 0.10488277433743 0.08818658740224 - 0.16148530951509 0.58260237820929 - 0.24254430685309 0.54658006457823 - 0.50101024438625 -0.20802232268177 - 0.81559762719353 -0.11173787974342 - 3.78602752640201 0.00283906105737 -# -At GFN2-GTH-q7 GFN2-xTB-GTH-q7 GFN2-xTB-STO6G-GTH-q7 GFN2-UZH-q7 GFN2-xTB-UZH-q7 GFN2-xTB-STO6G-UZH-q7 GFN2-q7 GFN2-xTB-q7 GFN2-xTB-STO6G-q7 - 3 - 1 0 0 6 1 - 0.09059412578343 0.30196096126945 - 0.14215019794729 1.30476826651687 - 0.36245957917774 -0.84237061150133 - 0.67635944573634 -0.08693662797569 - 1.08111246860157 0.08040482815742 - 2.32981866131415 0.01125817732456 - 2 1 1 6 1 - 0.10652694071709 0.08818658740224 - 0.16401679019332 0.58260237820929 - 0.24634648692914 0.54658006457823 - 0.50886419566557 -0.20802232268177 - 0.82838312229924 -0.11173787974342 - 3.84537816058109 0.00283906105737 - 3 2 2 6 1 - 1.98461709630000 -0.00409737701900 - 0.76743864202500 -0.02508271857000 - 0.20709694890000 0.26484585550000 - 0.12313871491500 0.50974370540000 - 0.07630206367500 0.26544834670000 - 0.04743511591500 0.02623132212000 -# -At GFN2-GTH-q17 GFN2-xTB-GTH-q17 GFN2-xTB-STO6G-GTH-q17 GFN2-UZH-q17 GFN2-xTB-UZH-q17 GFN2-xTB-STO6G-UZH-q17 GFN2-q17 GFN2-xTB-q17 GFN2-xTB-STO6G-q17 - 3 - 1 0 0 6 1 - 0.09059412578343 0.30196096126945 - 0.14215019794729 1.30476826651687 - 0.36245957917774 -0.84237061150133 - 0.67635944573634 -0.08693662797569 - 1.08111246860157 0.08040482815742 - 2.32981866131415 0.01125817732456 - 2 1 1 6 1 - 0.10652694071709 0.08818658740224 - 0.16401679019332 0.58260237820929 - 0.24634648692914 0.54658006457823 - 0.50886419566557 -0.20802232268177 - 0.82838312229924 -0.11173787974342 - 3.84537816058109 0.00283906105737 - 3 2 2 6 1 - 1.98461709630000 -0.00409737701900 - 0.76743864202500 -0.02508271857000 - 0.20709694890000 0.26484585550000 - 0.12313871491500 0.50974370540000 - 0.07630206367500 0.26544834670000 - 0.04743511591500 0.02623132212000 -# -At GFN2-GTH-q25 GFN2-xTB-GTH-q25 GFN2-xTB-STO6G-GTH-q25 GFN2-UZH-q25 GFN2-xTB-UZH-q25 GFN2-xTB-STO6G-UZH-q25 GFN2-q25 GFN2-xTB-q25 GFN2-xTB-STO6G-q25 - 3 - 1 0 0 6 1 - 0.09059412578343 0.30196096126945 - 0.14215019794729 1.30476826651687 - 0.36245957917774 -0.84237061150133 - 0.67635944573634 -0.08693662797569 - 1.08111246860157 0.08040482815742 - 2.32981866131415 0.01125817732456 - 2 1 1 6 1 - 0.10652694071709 0.08818658740224 - 0.16401679019332 0.58260237820929 - 0.24634648692914 0.54658006457823 - 0.50886419566557 -0.20802232268177 - 0.82838312229924 -0.11173787974342 - 3.84537816058109 0.00283906105737 - 3 2 2 6 1 - 1.98461709630000 -0.00409737701900 - 0.76743864202500 -0.02508271857000 - 0.20709694890000 0.26484585550000 - 0.12313871491500 0.50974370540000 - 0.07630206367500 0.26544834670000 - 0.04743511591500 0.02623132212000 -# -Rn GFN2-GTH-q8 GFN2-xTB-GTH-q8 GFN2-xTB-STO6G-GTH-q8 GFN2-UZH-q8 GFN2-xTB-UZH-q8 GFN2-xTB-STO6G-UZH-q8 GFN2-q8 GFN2-xTB-q8 GFN2-xTB-STO6G-q8 - 3 - 1 0 0 6 1 - 0.17765641689807 0.30196096126945 - 0.27875863484832 1.30476826651687 - 0.71078858093992 -0.84237061150133 - 1.32635084919222 -0.08693662797569 - 2.12007749701918 0.08040482815742 - 4.56880875897828 0.01125817732456 - 2 1 1 6 1 - 0.11869560311082 0.08818658740224 - 0.18275256663946 0.58260237820929 - 0.27448685415591 0.54658006457823 - 0.56699218244178 -0.20802232268177 - 0.92301002587940 -0.11173787974342 - 4.28463895505574 0.00283906105737 - 3 2 2 6 1 - 2.82618295033548 -0.00409737701900 - 1.09286673462769 -0.02508271857000 - 0.29491525954244 0.26484585550000 - 0.17535500287073 0.50974370540000 - 0.10865752987603 0.26544834670000 - 0.06754971329033 0.02623132212000 -# -Rn GFN2-GTH-q18 GFN2-xTB-GTH-q18 GFN2-xTB-STO6G-GTH-q18 GFN2-UZH-q18 GFN2-xTB-UZH-q18 GFN2-xTB-STO6G-UZH-q18 GFN2-q18 GFN2-xTB-q18 GFN2-xTB-STO6G-q18 - 3 - 1 0 0 6 1 - 0.17765641689807 0.30196096126945 - 0.27875863484832 1.30476826651687 - 0.71078858093992 -0.84237061150133 - 1.32635084919222 -0.08693662797569 - 2.12007749701918 0.08040482815742 - 4.56880875897828 0.01125817732456 - 2 1 1 6 1 - 0.11869560311082 0.08818658740224 - 0.18275256663946 0.58260237820929 - 0.27448685415591 0.54658006457823 - 0.56699218244178 -0.20802232268177 - 0.92301002587940 -0.11173787974342 - 4.28463895505574 0.00283906105737 - 3 2 2 6 1 - 2.82618295033548 -0.00409737701900 - 1.09286673462769 -0.02508271857000 - 0.29491525954244 0.26484585550000 - 0.17535500287073 0.50974370540000 - 0.10865752987603 0.26544834670000 - 0.06754971329033 0.02623132212000 -# -Rn GFN2-GTH-q26 GFN2-xTB-GTH-q26 GFN2-xTB-STO6G-GTH-q26 GFN2-UZH-q26 GFN2-xTB-UZH-q26 GFN2-xTB-STO6G-UZH-q26 GFN2-q26 GFN2-xTB-q26 GFN2-xTB-STO6G-q26 - 3 - 1 0 0 6 1 - 0.17765641689807 0.30196096126945 - 0.27875863484832 1.30476826651687 - 0.71078858093992 -0.84237061150133 - 1.32635084919222 -0.08693662797569 - 2.12007749701918 0.08040482815742 - 4.56880875897828 0.01125817732456 - 2 1 1 6 1 - 0.11869560311082 0.08818658740224 - 0.18275256663946 0.58260237820929 - 0.27448685415591 0.54658006457823 - 0.56699218244178 -0.20802232268177 - 0.92301002587940 -0.11173787974342 - 4.28463895505574 0.00283906105737 - 3 2 2 6 1 - 2.82618295033548 -0.00409737701900 - 1.09286673462769 -0.02508271857000 - 0.29491525954244 0.26484585550000 - 0.17535500287073 0.50974370540000 - 0.10865752987603 0.26544834670000 - 0.06754971329033 0.02623132212000 -# diff --git a/data/BASIS_ccGRB_UZH b/data/BASIS_ccGRB_UZH index ebec5a8a1f..1d28fe7b53 100644 --- a/data/BASIS_ccGRB_UZH +++ b/data/BASIS_ccGRB_UZH @@ -4773,7 +4773,7 @@ Xe aug-cc-Q 2 2 2 1 1 0.105292485963 1.0000000000 - Cs ccGRB-T-q9 + Cs ccGRB-D-q9 3 1 0 1 7 4 3 3.13827399141 -0.1167213591 -0.0530692069 0.0348416195 0.5078919192 0.0294041834 0.0060861461 0.0835291492 @@ -4789,7 +4789,7 @@ Xe aug-cc-Q 3 3 3 1 1 0.105292485963 1.0000000000 - Cs ccGRB-Q-q9 + Cs ccGRB-D-q9 4 1 0 1 8 5 4 3.16709967521 -0.1140254941 -0.0505607899 0.0167757587 -0.4517736719 0.0369490053 0.0284990428 0.0054727966 0.0884631015 0.1750464824 diff --git a/data/MACE/MACE_scratch_run-3.model-cp2k.pth b/data/MACE/MACE_scratch_run-3.model-cp2k.pth deleted file mode 100644 index f0ff697cb9..0000000000 Binary files a/data/MACE/MACE_scratch_run-3.model-cp2k.pth and /dev/null differ diff --git a/data/MPC_POTENTIALS b/data/MPC_POTENTIALS deleted file mode 100644 index 320cc75f0f..0000000000 --- a/data/MPC_POTENTIALS +++ /dev/null @@ -1,500 +0,0 @@ -################################################################################ -# -# Multipole-conserving (MPC) GTH pseudopotentials -# ------------------------------------------------ -# -# Copyright (C) 2025 Andris Gulans, Anders Brakestad, Stig Rune Jensen, -# Luca Frediani, and Stefan Goedecker -# -# Reference: -# A. Gulans, A. Brakestad, S. R. Jensen, L. Frediani, and S. Goedecker, -# "A synthetic pseudopotential benchmark for testing production -# pseudopotentials and constructing pseudopotentials with chemical accuracy" -# (2025). -# -# MPC concept: -# Norm-conserving pseudopotentials conserve the electrostatic monopole of -# the charge inside the core region. MPC extends this idea by fitting also -# the higher multipoles generated by hybridized atomic orbitals, e.g. -# -# psi_b(r) = psi_2s(r) + psi_2px(r) -# psi_a(r) = psi_2s(r) - psi_2px(r) -# rho_b(r) = 2 |psi_b(r)|^2 -# -# with charge multipoles -# -# Q_lm[rho] = int rho(r) r^l Y_lm(rhat) d^3r -# = int_0^infty r^(l+2) dr int dOmega rho(r) Y_lm(rhat). -# -# For orbitals that participate in bonding, MPC fits the all-electron (AE) -# and pseudo (PS) moments of orbital products inside a cutoff radius rc: -# -# int_0^rc r^(l+2) R^PS_n1l1(r) R^PS_n2l2(r) dr -# * int dOmega Y_l1m1(rhat) Y_l2m2(rhat) Y_lm(rhat) -# ~= same expression with R^AE instead of R^PS. -# -# The l=0 case is the usual norm/monopole conservation. Matching higher -# multipoles improves the electrostatic interactions of hybridized bonding -# charges, and hence the transferability of the pseudopotential. -# -# Source format: HGH/GTH psppar, PBE (ixc=-101130). -# Potential names use the GTH-MPC-PBE-qX convention to identify the -# multipole-conserving construction. MPC and NLCC are independent concepts: -# MPC denotes the multipole-conserving fit; selected entries additionally -# contain an NLCC core-density correction. -# -# CP2K c_core conversion for entries containing an NLCC block: -# -# c_core = qcore * 4*pi*(Z-Zion)/(sqrt(2*pi)*r_core)^3 -# -# Entries intentionally omit a generic GTH-MPC-PBE alias so each potential is -# selected explicitly by its qX valence charge. -# -################################################################################ - -# PBE functional -# -# source: psppar.H; zatom=1; zion=1; date=20200603; pspcod=10; ixc=-101130 -H GTH-MPC-PBE-q1 - 1 - 0.15000000000000 2 -5.21038103601596 0.83228852908393 - 0 -# -# source: psppar.Li; zatom=3; zion=3; date=20200622; pspcod=10; ixc=-101130 -Li GTH-MPC-PBE-q3 - 3 - 0.12911182006012 2 -20.60396614785263 3.48845388100792 - 1 - 0.20809331048684 1 0.06607910617214 -# -# source: psppar.Be; zatom=4; zion=4; date=20200622; pspcod=10; ixc=-101130 -Be GTH-MPC-PBE-q4 - 4 - 0.15757532815614 2 -24.78078699284349 4.64339750649381 - 1 - 0.22139501435505 2 -0.91115250424055 0.85275009149707 - -0.74957083455713 -# -# source: psppar.B; zatom=5; zion=5; date=20200514; pspcod=10; ixc=-101130 -B GTH-MPC-PBE-q5 - 4 1 - 0.10454903445746 1 -42.84494121716708 - 2 - 0.11035981316993 2 1.13521516825078 0.82583265578722 - 1.17469554290255 - 0.11919729897286 1 3.35320424605834 -# -# source: psppar.C; zatom=6; zion=6; date=20200603; pspcod=10; ixc=-101130 -C GTH-MPC-PBE-q6 - 4 2 - 0.10442926427019 1 -53.59126100299123 - 2 - 0.10564388844992 2 -0.31569041006470 1.97864614582159 - 1.46126942201952 - 0.11172118378821 1 5.54281105784130 -# -# source: psppar.N; zatom=7; zion=7; date=20210605; pspcod=10; ixc=-101130 -N GTH-MPC-PBE-q7 - 4 3 - 0.11242621264024 1 -62.57195769099587 - 2 - 0.10759186342789 2 -2.19055984867820 3.62944727292246 - 1.54647966059246 - 0.11098059093681 1 9.08933712180711 -# -# source: psppar.O; zatom=8; zion=8; date=20210608; pspcod=10; ixc=-101130 -O GTH-MPC-PBE-q8 - 4 4 - 0.11500000000015 1 -69.16126397188863 - 2 - 0.09376144007671 2 -6.15865550189914 -1.43502477505964 - 13.92040510531785 - 0.11281705134658 1 10.18567031314194 -# -# source: psppar.F; zatom=9; zion=9; date=20210608; pspcod=10; ixc=-101130 -F GTH-MPC-PBE-q9 - 4 5 - 0.11023852953561 1 -74.26457978288656 - 2 - 0.13175930842657 2 -5.69938083542675 7.93330656747557 - -6.38574869374265 - 0.10815313158517 1 10.70620830176562 -# -# source: psppar.Na; zatom=11; zion=9; date=20200703; pspcod=12; ixc=-101130 -Na GTH-MPC-PBE-q9 - 3 6 - 0.19629640089675 2 29.19070512573715 -5.18950946243615 - NLCC 1 - 0.18781308469565 1 218.13155327060389 - 2 - 0.33413547556373 3 4.52895581080606 3.00817674630974 -3.90590742941645 - -9.55991114228038 6.28649288367896 - -3.21756572448228 - 0.17834139891211 2 -27.70521938139951 8.09927840536277 - -0.97270516662278 -# -# source: psppar.Mg; zatom=12; zion=10; date=20200703; pspcod=12; ixc=-101130 -Mg GTH-MPC-PBE-q10 - 4 6 - 0.20161386811616 2 29.29180556655679 -5.45718102194242 - NLCC 1 - 0.18937938473644 1 211.47576167474958 - 2 - 0.29267478513464 3 4.06562767494408 3.18783427608112 -3.76531865795533 - -9.70271086996774 6.00340336421860 - -2.88453954469412 - 0.19033372194496 2 -27.88419783666498 8.18527889954318 - -0.48178252147845 -# -# source: psppar.Al; zatom=13; zion=11; date=20200727; pspcod=12; ixc=-101130 -Al GTH-MPC-PBE-q11 - 4 7 - 0.29132308902740 1 -7.66470685557861 - NLCC 1 - 0.16000000000000 1 352.84586365026308 - 2 - 0.24202268683465 3 10.44426391448928 1.54008069340948 -2.28688914089353 - -4.44280472488722 -0.53183708311948 - 2.96389772966515 - 0.16794287908325 2 -13.50255150699894 -3.80790785591445 - 9.24813001340789 -# -# source: psppar.Si; zatom=14; zion=12; date=20200620; pspcod=12; ixc=-101130 -Si GTH-MPC-PBE-q12 - 4 8 - 0.26906401643720 1 -8.24939363614006 - NLCC 1 - 0.16291874700232 1 275.34367537929251 - 2 - 0.26147974553052 3 2.69418163994313 7.34684002281998 -2.07995295987211 - -6.89289445751254 -4.57648945396954 - 8.23490939060111 - 0.25071335550345 2 -21.27271068265838 12.42714629689383 - -7.92728515844077 -# -# source: psppar.P; zatom=15; zion=13; date=20200701; pspcod=12; ixc=-101130 -P GTH-MPC-PBE-q13 - 4 9 - 0.27035740926636 1 -10.19557516287410 - NLCC 1 - 0.18107738804300 1 259.68818673855907 - 2 - 0.32630393543026 3 9.65091440788825 -3.19365097210689 2.62441416534746 - -10.04476734443697 2.08069624233179 - 3.63732298025215 - 0.26786764816966 2 -21.09926796819445 13.38897119782337 - -9.59342829852228 -# -# source: psppar.S; zatom=16; zion=14; date=20200702; pspcod=12; ixc=-101130 -S GTH-MPC-PBE-q14 - 4 10 - 0.22308116828748 1 -11.88690307704700 - NLCC 1 - 0.14360502299267 1 419.56213533779686 - 2 - 0.18709427968593 3 9.42562973909626 8.64023950300721 -5.50898084997528 - -3.38496766911945 -4.73204201433474 - 7.40163684882062 - 0.20647194591090 2 -29.65044715348547 17.19288601193370 - -10.75061412402404 -# -# source: psppar.Cl; zatom=17; zion=15; date=20200606; pspcod=12; ixc=-101130 -Cl GTH-MPC-PBE-q15 - 4 11 - 0.13591022143832 1 -0.73327853213339 - NLCC 1 - 0.13496699202782 1 635.81525790638693 - 2 - 0.15422702713177 3 31.97210832838817 6.74642814822497 -13.67161294738851 - -3.30752293122772 0.39206109861280 - 5.58447606436170 - 0.21785526757594 2 -20.48075831702418 13.35333552466377 - -9.90623734666835 -# -# source: psppar.K; zatom=19; zion=9; date=20210501; pspcod=12; ixc=-101130 -K GTH-MPC-PBE-q9 - 3 6 - 0.21411637556325 2 -8.08262244072304 -2.98403510393556 - NLCC 1 - 0.17613336318145 1 1460.20952833853266 - 2 - 0.23284626216003 3 18.25498034458694 0.92967730737392 -3.28789684967476 - 2.47629149211555 2.26503823455225 - 4.69493410146714 - 0.27547146370751 3 10.54759199626624 0.79987074459018 -0.23916032510183 - -1.11155775526364 -0.46434416076029 - 1.30115589130906 -# -# source: psppar.Ca; zatom=20; zion=10; date=20210430; pspcod=12; ixc=-101130 -Ca GTH-MPC-PBE-q10 - 4 6 - 0.18032325728140 2 -7.96295967995462 -1.72731639619400 - NLCC 1 - 0.25338210772958 1 490.46975106882593 - 2 - 0.21745627530885 3 18.28839233874969 -0.59261536060746 -2.27636541660219 - 3.37191948393712 2.95496594817167 - 5.02188736623509 - 0.25886862426616 3 10.69899508726989 1.39222081402185 -0.15630641383213 - -0.79855408514500 -0.61901648381288 - 1.16544921004311 -# -# source: psppar.Sc; zatom=21; zion=11; date=20210213; pspcod=12; ixc=-101130 -Sc GTH-MPC-PBE-q11 - 4 6 1 - 0.34237268077427 1 -0.02293405214969 - NLCC 1 - 0.18503524965681 1 1259.43758659863283 - 3 - 0.32109802903114 3 13.52669258942180 3.87705165479189 -5.50226146754139 - 1.42797573971435 -1.14877248169009 - 2.45569072811122 - 0.33274847786536 3 6.04021170603947 3.47202869062425 -0.26391704933151 - -11.30597371094451 1.98599563479157 - 0.41051302716976 - 0.21219454821407 2 -3.62833637033709 -1.73312778942658 - 0.99548104418498 -# -# source: psppar.Ti; zatom=22; zion=20; date=20210126; pspcod=12; ixc=-101130 -Ti GTH-MPC-PBE-q20 - 6 12 2 - 0.10744537000000 0 - NLCC 1 - 0.10750863981019 1 1284.22155612663664 - 3 - 0.21940184433913 2 24.67538494091689 -11.74146458918433 - 21.07722799394976 - 0.21361599720771 2 -22.10332600372438 16.26985604825476 - -18.66330480798636 - 0.25066325060363 1 0.00546616027201 -# -# source: psppar.V; zatom=23; zion=13; date=20210411; pspcod=12; ixc=-101130 -V GTH-MPC-PBE-q13 - 4 6 3 - 0.27517762000000 0 - NLCC 1 - 0.17440528903176 1 1504.04596097193348 - 3 - 0.29315386949600 3 13.65507143313891 7.39817991776004 -6.85347929414602 - 0.80397349111609 -2.29230107911158 - 3.97042497279931 - 0.27405177075026 3 9.98260189340021 2.69104382867149 -0.09448998925349 - -8.38272779921355 0.03829939059226 - 1.74126054303488 - 0.18635407577995 2 -8.70767875939882 -0.39536690855737 - 1.59939395044204 -# -# source: psppar.Cr; zatom=24; zion=14; date=20210403; pspcod=12; ixc=-101130 -Cr GTH-MPC-PBE-q14 - 3 6 5 - 0.27895002000000 0 - NLCC 1 - 0.17086385561345 1 1599.51919048950549 - 3 - 0.28351164582959 3 14.28343127428783 7.37037472199635 -6.53058693746250 - -0.11123777581237 -2.20254445537591 - 3.92826828597909 - 0.27194885278611 3 10.01463987601001 2.26485215053604 -0.84731507827282 - -7.15591757337656 -0.01156571729768 - 1.88773279547146 - 0.18942130379947 2 -8.72294925753834 -0.85654721074104 - 2.18375390737332 -# -# source: psppar.Mn; zatom=25; zion=15; date=20210411; pspcod=12; ixc=-101130 -Mn GTH-MPC-PBE-q15 - 4 6 5 - 0.25554276000000 0 - NLCC 1 - 0.15737534603508 1 2047.05714928897532 - 3 - 0.27532719401740 3 14.99984084032039 8.42929716332426 -7.65091732459534 - 0.09817583700791 -2.48023431412042 - 4.51676214379425 - 0.24048877889181 3 11.54261543108316 1.81242783754854 -0.03487642204098 - -7.17834722363293 0.80722564629020 - 0.33480556021210 - 0.16636714114343 2 -8.69749186029548 -2.48338513199224 - 3.09737537357712 -# -# source: psppar.Fe; zatom=26; zion=16; date=20210413; pspcod=12; ixc=-101130 -Fe GTH-MPC-PBE-q16 - 4 6 6 - 0.26127724000000 0 - NLCC 1 - 0.15499643385455 1 2142.76697005388360 - 3 - 0.26773083677267 3 15.18234703557230 8.88256185473846 -7.74303309328161 - -0.92103607273864 -2.63953890529492 - 4.99718450639144 - 0.24568744491923 3 14.20583200007404 -0.13298181220702 -0.49476289827896 - -6.29411742659549 0.37496754356789 - 1.31758314521080 - 0.16927529907025 2 -9.65830128106300 -2.21377434733804 - 2.98125114584934 -# -# source: psppar.Co; zatom=27; zion=17; date=20210417; pspcod=12; ixc=-101130 -Co GTH-MPC-PBE-q17 - 4 6 7 - 0.30879754000000 0 - NLCC 1 - 0.15902512829840 1 1984.00516121086525 - 3 - 0.26904897371224 3 11.69871673202627 7.83530529788853 -6.75183434071066 - -2.43581701839808 -1.79828604433429 - 4.05283080113709 - 0.29398953679109 3 5.93413004574420 0.23526631512157 0.57111981187369 - -5.31181266082947 -0.33776466614481 - 1.48931286767601 - 0.17123347834299 2 -6.05685914126775 -3.28851295382212 - -0.40116375630101 -# -# source: psppar.Ni; zatom=28; zion=18; date=20210416; pspcod=12; ixc=-101130 -Ni GTH-MPC-PBE-q18 - 4 6 8 - 0.29207407000000 0 - NLCC 1 - 0.15109180613969 1 2313.22204900856968 - 3 - 0.24753987876535 3 13.50331185001111 10.21219439965361 -8.32017053374250 - -3.06896895340399 -2.04783736451083 - 4.70699507834514 - 0.23526821311672 3 7.95062879978143 1.23883242014503 0.48979661022862 - -5.48079318664226 -1.30404268147426 - 2.09978034193113 - 0.16202238323462 2 -5.12764996453382 -4.57195664493410 - -0.02454477867206 -# -# source: psppar.Cu; zatom=29; zion=19; date=20210215; pspcod=12; ixc=-101130 -Cu GTH-MPC-PBE-q19 - 3 6 10 - 0.29769235000000 0 - NLCC 1 - 0.15046986929661 1 2342.02448042044671 - 3 - 0.25375807187669 3 12.04098194507405 8.67969492212623 -6.97478873314255 - -4.25164005686857 -1.70750639871733 - 4.31838633416375 - 0.30564069644288 3 3.85656937867876 -0.01514768335563 -0.56812494830060 - -3.15251119251863 0.53824672201123 - 0.61737126969946 - 0.16443747002543 2 -6.50229648278565 -4.75001337873628 - 0.40559430828437 -# -# source: psppar.Zn; zatom=30; zion=20; date=20210202; pspcod=12; ixc=-101130 -Zn GTH-MPC-PBE-q20 - 4 6 10 - 0.21554424762735 1 20.19788806953730 - NLCC 1 - 0.17970160066474 1 504.08277867717561 - 3 - 0.24276988366102 3 13.95384905901293 7.01056198147370 -9.02303054359064 - 3.17588196438396 -2.87782901754981 - 5.00471854778930 - 0.21262217231359 3 2.48576151867546 4.13819055221568 -4.72802477449156 - 3.40204021140976 -2.48306853350061 - 3.17570603685731 - 0.13957620276779 2 -11.68503818834517 -2.98567704364368 - -3.96556814856214 -# -# source: psppar.Ga; zatom=31; zion=21; date=20210528; pspcod=12; ixc=-101130 -Ga GTH-MPC-PBE-q21 - 4 7 10 - 0.36641431496237 1 -0.88720709408953 - NLCC 1 - 0.22464849797937 1 703.76798069292397 - 3 - 0.20806383736519 3 4.71840362535330 5.00465426369649 -1.88349294250463 - 3.21780611910995 -0.89726445014793 - -4.62124436540348 - 0.25101496231058 2 -7.38778284925241 4.62560209778675 - -5.54343715769045 - 0.19290174061420 1 -17.47814217032260 -# -# source: psppar.Ge; zatom=32; zion=22; date=20210602; pspcod=12; ixc=-101130 -Ge GTH-MPC-PBE-q22 - 4 8 10 - 0.36092490694740 1 -9.36717581275619 - NLCC 1 - 0.19942760929068 1 817.61029726295521 - 3 - 0.20006820198874 3 -10.31493347193097 29.33153334510591 -11.16888875201415 - -2.56483418172491 -10.86853709701219 - 11.60125512987251 - 0.29270514241876 2 2.41372860562653 -2.83595478407880 - 2.56103160007024 - 0.14776418400871 1 -27.35168765267485 -# -# source: psppar.As; zatom=33; zion=23; date=20210526; pspcod=12; ixc=-101130 -As GTH-MPC-PBE-q23 - 4 9 10 - 0.38930422494739 1 -8.84402538556668 - NLCC 1 - 0.20338674493058 1 948.35758957238249 - 3 - 0.21969584133030 3 8.16569955298836 8.39450965492363 -6.43447712583620 - -1.57793799720107 -3.73670282324891 - 4.55257471384879 - 0.29708031428311 2 -4.82148073223230 1.16766631335528 - -0.27985658684481 - 0.15761934762306 1 -27.23545239095241 -# -# source: psppar.Se; zatom=34; zion=24; date=20210529; pspcod=12; ixc=-101130 -Se GTH-MPC-PBE-q24 - 4 10 10 - 0.36876605403135 1 -9.88416113558777 - NLCC 1 - 0.19236809988151 1 1120.83296535649879 - 3 - 0.19838940151064 3 -0.24993451548854 17.87087629514775 -8.67347292086375 - 0.05648741654083 -7.90764248989669 - 7.41225694718136 - 0.27946762214918 2 -3.53931485976759 0.14830751451718 - 0.56402138520067 - 0.14938899638735 1 -29.81887721481769 -# -# source: psppar.Br; zatom=35; zion=25; date=20210510; pspcod=12; ixc=-101130 -Br GTH-MPC-PBE-q25 - 4 11 10 - 0.36575679715774 1 -10.14591893309538 - NLCC 1 - 0.19168691622132 1 1132.82454255810899 - 3 - 0.19679162265913 3 -0.03244706442963 17.83621512191033 -10.15593593477214 - -3.17388735278819 -4.72524623945969 - 5.14461715299437 - 0.27465189083439 2 -6.48767505748851 1.80600056394247 - -0.66740298273003 - 0.14724683817521 1 -32.18275038820432 -# -# source: psppar.Y; zatom=39; zion=11; date=20220909; pspcod=12; ixc=-101130 -Y GTH-MPC-PBE-q11 - 4 6 1 - 0.47818621899480 1 0.94522820897045 - NLCC 1 - 0.31585136867803 1 709.00582516026986 - 3 - 0.36090941247571 3 5.29364469700985 6.52807056734071 -5.50226146754139 - 4.19529003085839 -1.14877248169009 - 0.99770768778135 - 0.30732477527299 3 1.63347683351258 1.65706711670668 -0.26391704933151 - 0.78037093185524 1.98599563479157 - -2.50040093394082 - 0.33350743918317 2 3.20660361117644 -1.48846373028481 - 1.71135028433087 -# -# source: psppar_PBE_NR_MPC.Au; zatom=79; zion=33; date=20231215; pspcod=12; ixc=-101130 -Au GTH-MPC-PBE-q33 - 3 6 10 14 - 0.28044482859388 1 23.08556154084568 - NLCC 1 - 0.19254387969760 1 4339.21468013634603 - 4 - 0.22577773239440 3 14.59410209653008 14.35460885927382 -12.40323679881997 - 0.32739944796636 2.18375597779117 - 13.36920610794461 - 0.21869970156176 3 1.26203418499454 0.96287028296869 1.28926980593834 - 2.27343967651214 -1.30578795289945 - 12.02948761032872 - 0.28825489167728 2 2.99498063324890 2.34638816064647 - 0.32054529273801 - 0.21958587704622 1 -16.32282015375762 diff --git a/data/NequIP/water-deployed-neq060dp.pth b/data/NequIP/water-deployed-neq060dp.pth new file mode 100644 index 0000000000..1ff3cb5934 Binary files /dev/null and b/data/NequIP/water-deployed-neq060dp.pth differ diff --git a/data/NequIP/waterscan-neq0.16.nequip.pth b/data/NequIP/waterscan-neq0.16.nequip.pth deleted file mode 100644 index f703bb98c5..0000000000 Binary files a/data/NequIP/waterscan-neq0.16.nequip.pth and /dev/null differ diff --git a/data/POTENTIAL_UZH b/data/POTENTIAL_UZH deleted file mode 120000 index f56575a65d..0000000000 --- a/data/POTENTIAL_UZH +++ /dev/null @@ -1 +0,0 @@ -POTENTIAL_UZH_2026.2 \ No newline at end of file diff --git a/data/POTENTIAL_UZH b/data/POTENTIAL_UZH new file mode 100644 index 0000000000..e5b95e3db7 --- /dev/null +++ b/data/POTENTIAL_UZH @@ -0,0 +1,8052 @@ +################################################################################ +# +# All-electron (full nuclear potential) definitions in the GTH-format: +# +# Element symbol Name of the potential Alias names +# n_elec(s) n_elec(p) n_elec(d) ... +# r_loc 0 +# +# n_elec : Number of electrons for each angular momentum quantum number +# (electronic configuration -> s p d ...) +# r_loc : Radius for the local part defined by the Gaussian function +# exponent alpha_erf +# +################################################################################ +# +H ALLELECTRON ALL + 1 0 0 + 0.20000000 0 +# +He ALLELECTRON ALL + 2 0 0 + 0.20000000 0 +# +Li ALLELECTRON ALL + 3 0 0 + 0.40000000 0 +# +Be ALLELECTRON ALL + 4 0 0 + 0.32500000 0 +# +B ALLELECTRON ALL + 4 1 0 + 0.43392956 0 +# +C ALLELECTRON ALL + 4 2 0 + 0.34883045 0 +# +N ALLELECTRON ALL + 4 3 0 + 0.28917923 0 +# +O ALLELECTRON ALL + 4 4 0 + 0.24762086 0 +# +F ALLELECTRON ALL + 4 5 0 + 0.21852465 0 +# +Ne ALLELECTRON ALL + 4 6 0 + 0.19000000 0 +# +Na ALLELECTRON ALL + 5 6 0 + 0.24631780 0 +# +Mg ALLELECTRON ALL + 6 6 0 + 0.21094954 0 +# +Al ALLELECTRON ALL + 6 7 0 + 0.45000000 0 +# +Si ALLELECTRON ALL + 6 8 0 + 0.44000000 0 +# +P ALLELECTRON ALL + 6 9 0 + 0.43000000 0 +# +S ALLELECTRON ALL + 6 10 0 + 0.42000000 0 +# +Cl ALLELECTRON ALL + 6 11 0 + 0.41000000 0 +# +Ar ALLELECTRON ALL + 6 12 0 + 0.40000000 0 +# +K ALLELECTRON ALL + 7 12 0 + 0.40000000 0 +# +Ca ALLELECTRON ALL + 8 12 0 + 0.39000000 0 +# +Sc ALLELECTRON ALL + 8 12 1 + 0.38500000 0 +# +Ti ALLELECTRON ALL + 8 12 2 + 0.3800000 0 +# +V ALLELECTRON ALL + 8 12 3 + 0.37500000 0 +# +Cr ALLELECTRON ALL + 8 12 4 + 0.37000000 0 +# +Mn ALLELECTRON ALL + 8 12 5 + 0.36500000 0 +# +Fe ALLELECTRON ALL + 8 12 6 + 0.36000000 0 +# +Co ALLELECTRON ALL + 8 12 7 + 0.35500000 0 +# +Ni ALLELECTRON ALL + 8 12 8 + 0.35000000 0 +# +Cu ALLELECTRON ALL + 8 12 9 + 0.53000000 0 +# +Zn ALLELECTRON ALL + 8 12 10 + 0.34000000 0 +# +Ga ALLELECTRON ALL + 8 13 10 + 0.49000000 0 +# +Ge ALLELECTRON ALL + 8 14 10 + 0.54000000 0 +# +As ALLELECTRON ALL + 8 15 10 + 0.52000000 0 +# +Se ALLELECTRON ALL + 8 16 10 + 0.51000000 0 +# +Br ALLELECTRON ALL + 8 17 10 + 0.50000000 0 +# +Kr ALLELECTRON ALL + 8 18 10 + 0.50000000 0 +# +################################################################################ +# +# GTH POTENTIALS OPTIMIZED USING THE UZH PROTOCOL +################################################################################ +# +# HISTORY: +# Version 1.0 May 2021 PBE:GGA +# SCAN:MGGA +# PBE0:HYB +# +################################################################################ +# +# GTH Pseudopotentials optimized for PBE +# +# &METHOD +# METHOD_TYPE KOHN-SHAM +# RELATIVISTIC DKH(3) +# &XC +# &XC_FUNCTIONAL PBE +# &END XC_FUNCTIONAL +# &END XC +# &END METHOD +# +# &POTENTIAL +# CONFINEMENT_TYPE BARRIER +# CONFINEMENT 200. 4.0 12.0 +# &END POTENTIAL +# +# &POWELL +# WEIGHT_PSIR0 0.0 +# TARGET_POT_SEMICORE [eV] 0.003000 +# TARGET_POT_VALENCE [eV] 0.000300 +# TARGET_POT_VIRTUAL [eV] 0.003000 +# &END +# +# Pseudopotential form +# +# Atom Zcore Zval NC NPS NPP NPD NPF +# 1 H 0 1 2 0 0 0 0 +# 2 He 0 2 2 0 0 0 0 +# 3 Li 2 1 2 1 1 0 0 +# 0 3 4 0 0 0 0 +# 4 Be 2 2 2 1 1 0 0 +# 0 4 4 0 0 0 0 +# 5 B 2 3 2 1 0 0 0 +# 6 C 2 4 2 1 0 0 0 +# 7 N 2 5 2 1 0 0 0 +# 8 O 2 6 2 1 0 0 0 +# 9 F 2 7 2 1 0 0 0 +# 10 Ne 2 8 3 2 1 0 0 +# 11 Na 10 1 1 2 1 0 0 +# 2 9 2 1 1 0 0 +# 12 Mg 10 2 1 2 1 0 0 +# 2 10 2 1 1 0 0 +# 13 Al 10 3 1 2 1 0 0 +# 14 Si 10 4 1 2 1 0 0 +# 15 P 10 5 1 2 1 0 0 +# 16 S 10 6 1 2 1 0 0 +# 17 Cl 10 7 1 2 1 0 0 +# 18 Ar 10 8 1 2 1 0 0 +# 19 K 18 1 1 3 2 1 0 +# 10 9 2 2 2 0 0 +# 20 Ca 18 2 1 3 2 1 0 +# 10 10 2 2 2 1 0 +# 21 Sc 18 3 1 3 2 1 0 +# 10 11 2 2 2 1 0 +# 22 Ti 18 4 0 3 2 1 0 +# 10 12 2 2 2 1 0 +# 23 V 18 5 0 3 2 1 0 +# 10 13 2 2 2 1 0 +# 24 Cr 18 6 0 3 2 1 0 +# 10 14 2 2 2 1 0 +# 25 Mn 18 7 0 3 2 1 0 +# 10 15 2 2 2 1 0 +# 26 Fe 18 8 1 3 2 1 0 +# 10 16 2 2 2 1 0 +# 27 Co 18 9 1 3 2 1 0 +# 10 17 2 2 2 1 0 +# 28 Ni 18 10 1 3 2 1 0 +# 10 18 2 2 2 1 0 +# 29 Cu 28 1 0 3 2 1 0 +# 18 11 0 3 2 1 0 +# 10 19 2 2 2 1 0 +# 30 Zn 28 2 1 3 2 1 0 +# 18 12 0 3 2 1 0 +# 10 20 2 2 2 1 0 +# 31 Ga 28 3 0 3 2 1 0 +# 18 13 0 3 2 1 0 +# 10 21 3 2 2 1 0 +# 32 Ge 28 4 0 3 2 1 0 +# 18 14 0 3 2 1 0 +# 10 22 2 2 2 1 0 +# 33 As 28 5 0 3 2 1 0 +# 18 15 0 3 2 1 0 +# 10 23 2 2 2 1 0 +# 34 Se 28 6 2 3 2 1 0 +# 18 16 0 3 2 1 0 +# 10 24 2 2 2 1 0 +# 35 Br 28 7 1 3 2 1 0 +# 18 17 0 3 2 1 0 +# 10 25 2 2 2 1 0 +# 36 Kr 28 8 0 3 2 1 0 +# 18 18 1 3 2 1 0 +# 10 26 2 2 2 1 0 +# 37 Rb 36 1 2 3 2 1 0 +# 28 9 2 2 2 1 0 +# 38 Sr 36 2 2 3 2 1 0 +# 28 10 2 2 2 1 0 +# 39 Y 36 3 2 3 2 2 0 +# 28 11 3 2 2 2 0 +# 40 Zr 36 4 2 3 2 2 0 +# 28 12 2 2 2 2 0 +# 41 Nb 36 5 2 2 2 2 0 +# 28 13 2 2 2 2 0 +# 42 Mo 36 6 2 2 2 2 0 +# 28 14 2 2 2 2 0 +# 43 Tc 36 7 2 2 2 2 0 +# 28 15 2 2 2 2 0 +# 44 Ru 36 8 1 2 2 2 0 +# 28 16 2 2 2 2 0 +# 45 Rh 36 9 1 2 2 2 0 +# 28 17 2 2 2 2 0 +# 46 Pd 36 10 1 2 2 2 0 +# 28 18 2 2 2 2 0 +# 47 Ag 46 1 1 3 2 1 0 +# 36 11 1 3 2 2 0 +# 28 19 3 2 2 2 0 +# 48 Cd 46 2 1 3 2 1 0 +# 36 12 1 3 2 2 0 +# 28 20 3 2 2 2 0 +# 49 In 46 3 1 3 2 1 0 +# 36 13 1 3 2 2 0 +# 28 21 3 2 2 2 0 +# 50 Sn 46 4 1 3 2 1 0 +# 36 14 1 3 2 2 0 +# 28 22 3 2 2 2 0 +# 51 Sb 46 5 1 3 2 1 0 +# 36 15 1 3 2 2 0 +# 28 23 3 2 2 2 0 +# 52 Te 46 6 1 3 2 1 0 +# 36 16 1 3 2 2 0 +# 28 24 3 2 2 2 0 +# 53 I 46 7 1 3 2 1 0 +# 36 17 1 3 2 2 0 +# 28 25 3 2 2 2 0 +# 54 Xe 46 8 1 3 2 1 0 +# 36 18 1 3 2 2 0 +# 28 26 3 2 2 2 0 +# 55 Cs 54 1 0 3 2 1 0 +# 46 9 2 2 2 1 1 +# 56 Ba 54 2 1 3 2 1 0 +# 46 10 2 2 2 1 1 +# 57 La 54 3 +# 46 11 3 2 2 1 1 +# 28 29 +# 58 Ce 54 4 +# 46 12 2 2 2 1 1 +# 28 30 2 2 3 1 1 +# 59 Pr 54 5 +# 46 13 2 2 2 1 1 +# 28 31 +# 60 Nd 54 6 +# 46 14 2 2 2 1 1 +# 28 32 +# 61 Pm 54 7 +# 46 15 2 2 2 1 1 +# 28 33 +# 62 Sm 54 8 +# 46 16 2 2 2 1 1 +# 28 34 +# 63 Eu 54 9 +# 46 17 2 2 2 1 1 +# 28 35 +# 64 Gd 54 10 +# 46 18 2 2 2 1 1 +# 28 36 +# 65 Tb 54 11 +# 46 19 2 2 2 1 1 +# 28 37 +# 66 Dy 54 12 +# 46 20 2 2 2 1 1 +# 28 38 +# 67 Ho 54 13 +# 46 21 2 2 2 1 1 +# 28 39 +# 68 Er 54 14 +# 46 22 2 2 2 1 1 +# 28 40 +# 69 Tm 54 15 +# 46 23 2 2 2 1 1 +# 28 41 +# 70 Yb 54 16 +# 46 24 2 2 2 1 1 +# 28 42 +# 71 Lu 54 17 +# 46 25 2 2 2 1 1 +# 28 43 +# 72 Hf 68 4 +# 60 12 2 3 2 2 0 +# 73 Ta 68 5 1 2 2 2 0 +# 60 13 2 3 2 2 0 +# 74 W 68 6 1 2 2 2 0 +# 60 14 2 3 2 2 0 +# 75 Re 68 7 1 2 2 2 0 +# 60 15 2 3 2 2 0 +# 76 Os 68 8 1 2 2 2 0 +# 60 16 2 3 2 2 0 +# 77 Ir 68 9 1 2 2 2 0 +# 60 17 2 3 2 2 0 +# 78 Pt 68 10 1 2 2 2 0 +# 60 18 2 3 2 2 0 +# 79 Au 78 1 2 3 3 0 0 +# 68 11 1 2 2 2 0 +# 60 19 2 3 3 2 0 +# 80 Hg 78 2 1 3 2 1 0 +# 68 12 1 2 2 2 0 +# 60 20 2 3 3 2 0 +# 81 Tl 78 3 1 3 2 1 0 +# 68 13 1 2 2 2 0 +# 60 21 2 3 3 2 0 +# 82 Pb 78 4 1 3 2 1 0 +# 68 14 1 2 2 2 0 +# 60 22 2 3 3 2 0 +# 83 Bi 78 5 1 3 2 1 0 +# 68 15 1 2 2 2 0 +# 60 23 2 3 3 2 0 +# 84 Po 78 6 1 3 2 1 0 +# 68 16 3 2 2 2 0 +# 60 24 2 3 3 2 0 +# 85 At 78 7 1 3 2 1 0 +# 68 17 3 2 2 2 0 +# 60 25 2 3 3 2 0 +# 86 Rn 78 8 1 3 2 1 0 +# 68 18 3 2 2 2 0 +# 60 26 2 3 3 2 0 +# +# +# Current maximal deviations [eV] +# +# Atom Q SC VA U1 +# 1 H 1 == -0.000054 0.000082 ***** +# 0.000217 +# 2 He 2 == -0.000024 0.000185 ***** +# 0.000375 +# 3 Li 1 == 0.000300 -0.002538 ***** +# -0.003000 +# 0.002841 +# 3 Li 3 0.003029 -0.000295 -0.000187 ***** +# 0.000325 +# 0.000070 +# 4 Be 2 == 0.000296 -0.001783 ***** +# 0.000147 +# 0.000781 +# 4 Be 4 -0.002248 -0.000107 0.000133 ***** +# 0.002341 +# 0.000028 +# 5 B 3 == 0.000064 -0.000847 ***** +# 0.000106 0.000688 +# -0.000070 +# 6 C 4 == 0.000269 -0.000940 ***** +# 0.000289 -0.000357 +# 0.000120 +# 7 N 5 == 0.000083 -0.001012 ***** +# 0.000031 0.000301 +# -0.000053 +# 8 O 6 == 0.000253 -0.001224 ***** +# 0.000152 0.000346 +# 0.000072 +# 9 F 7 == -0.000292 -0.001222 ***** +# -0.000299 0.000423 +# 0.000012 +# 10 Ne 8 == -0.000265 -0.001346 ***** +# -0.000287 0.000446 +# 0.000278 +# 11 Na 1 == -0.000497 0.049640 **** +# -0.001737 +# -0.033190 +# 11 Na 9 -0.000887 0.000297 0.000352 **** +# 0.001956 -0.001037 +# -0.000017 +# 12 Mg 2 == 0.000310 -0.007195 **** +# 0.000795 +# 0.005969 +# 12 Mg 10 -0.001474 0.000090 0.000071 **** +# 0.000118 -0.001967 +# 0.000154 +# 13 Al 3 == -0.000188 -0.004434 ** +# -0.000310 -0.002350 +# -0.003145 +# 14 Si 4 == -0.000084 -0.004776 ** +# -0.000307 -0.001996 +# -0.002828 +# 15 P 5 == 0.000301 -0.005050 ** +# -0.000302 -0.001854 +# -0.003403 +# 16 S 6 == 0.000283 -0.005487 **** +# -0.000306 -0.001678 +# -0.003432 +# 17 Cl 7 == 0.000301 -0.005960 **** +# -0.000305 -0.001586 +# -0.003840 +# 18 Ar 8 == 0.000292 -0.007130 **** +# -0.000298 -0.001556 +# -0.004483 +# 19 K 1 == 0.000501 0.115530 **** +# -0.003069 +# 0.003087 +# 19 K 9 -0.003254 0.000355 -0.003474 **** +# 0.003286 -0.004640 +# 0.015562 +# 20 Ca 2 == -0.000571 0.082232 * +# 0.003010 +# -0.001955 +# 20 Ca 10 -0.003306 0.000326 -0.005093 * +# 0.003269 -0.011138 +# 21 Sc 3 == -0.000770 0.050705 * +# -0.000400 -0.003016 +# 0.006379 +# 21 Sc 11 -0.010901 0.001566 -0.005038 * +# 0.006424 0.000453 0.005359 +# 0.000931 +# 22 Ti 4 == -0.000651 0.035310 * +# -0.000355 -0.003024 +# -0.000865 +# 22 Ti 12 -0.009783 0.001321 -0.003647 * +# 0.004874 0.000454 0.018281 +# 0.002126 +# 23 V 5 == -0.000423 0.016143 * +# -0.000337 -0.002998 +# 0.001374 +# 23 V 13 -0.007824 0.001171 -0.003655 * +# 0.005039 0.000461 0.027741 +# 0.003242 +# 24 Cr 6 == -0.000421 0.000405 * +# -0.000344 -0.002958 +# 0.008972 +# 24 Cr 14 -0.008696 0.001635 -0.001580 * +# 0.006117 0.000577 0.080506 +# 0.004643 +# 25 Mn 7 == -0.000384 0.019516 * +# -0.000312 -0.002956 +# -0.005344 +# 25 Mn 15 -0.004441 0.000711 -0.002985 * +# 0.003491 0.000387 0.048117 +# 0.002831 +# 26 Fe 8 == -0.000365 0.010458 * +# -0.000314 -0.006700 +# -0.002440 +# 26 Fe 16 -0.004467 0.000659 -0.002115 * +# 0.003453 0.000375 0.013160 +# 0.002255 +# 27 Co 9 == -0.000431 0.014951 * +# -0.000350 -0.002976 +# -0.005607 +# 27 Co 17 -0.005075 0.000799 -0.002984 * +# 0.003660 0.000388 0.021670 +# 0.002823 +# 28 Ni 10 == -0.000386 0.010200 * +# -0.000326 -0.003003 +# -0.002721 +# 28 Ni 18 -0.004817 0.000687 -0.002875 * +# 0.003627 0.000386 0.005679 +# 0.003058 +# 29 Cu 1 == -0.000408 0.039452 * +# -0.000369 +# -0.004053 +# 29 Cu 11 == -0.000333 -0.002797 * +# -0.000312 -0.001890 +# 0.005998 +# 29 Cu 19 -0.005049 0.000697 -0.001574 * +# 0.003440 0.000378 -0.000029 +# 0.002485 +# 30 Zn 2 == -0.000299 0.024978 * +# 0.003236 +# 0.002776 +# 30 Zn 12 == -0.000337 -0.002500 * +# -0.000311 -0.002848 +# 0.004639 +# 30 Zn 20 -0.004627 0.000785 -0.001300 * +# 0.003367 0.000414 0.030802 +# 0.001983 +# 31 Ga 3 == 0.000314 -0.000220 * +# 0.000343 0.000732 +# -0.000902 +# 31 Ga 13 0.002940 -0.000300 -0.002457 * +# -0.000148 -0.001596 +# 0.007150 +# 31 Ga 21 0.003816 -0.000485 0.000018 * +# 0.003299 -0.000584 0.002971 +# 0.004321 +# 32 Ge 4 == 0.000045 -0.000358 * +# -0.000303 -0.001237 +# -0.000438 +# 32 Ge 14 0.004630 0.000428 -0.008268 * +# 0.000610 -0.014387 +# 0.036503 +# 32 Ge 22 0.004886 -0.000581 -0.005781 * +# 0.003596 -0.001501 0.000383 +# 0.014810 +# 33 As 5 == 0.000293 -0.006977 * +# -0.000309 -0.002733 +# -0.000498 +# 33 As 15 0.004494 0.000460 -0.005654 * +# 0.001220 -0.019893 +# 0.073982 +# 33 As 23 -0.003805 0.000477 -0.019286 * +# 0.004557 0.001024 -0.001197 +# 0.029113 +# 34 Se 6 == 0.000299 -0.008583 * +# -0.000237 -0.001572 +# -0.000188 +# 34 Se 16 0.004201 0.000405 -0.018541 * +# 0.001093 -0.035719 +# 0.163287 +# 34 Se 24 -0.003990 0.000472 -0.032335 * +# -0.004310 0.001383 -0.001306 +# 0.052048 +# 35 Br 7 == 0.000296 -0.014704 * +# -0.000285 -0.001571 +# 0.000031 +# 35 Br 17 0.004587 0.000521 -0.025078 * +# 0.001762 -0.032280 +# 0.217335 +# 35 Br 25 -0.004438 0.000545 -0.075369 * +# -0.005354 0.001853 -0.001142 +# 0.068410 +# 36 Kr 8 == 0.000301 -0.018850 * +# 0.000310 -0.001686 +# 0.000099 +# 36 Kr 18 0.003800 0.000433 -0.068878 * +# 0.001300 -0.023474 +# 0.210639 +# 36 Kr 26 -0.004173 0.000364 -0.028006 * +# 0.003153 0.000620 -0.009789 +# 0.131931 +# 37 Rb 1 == -0.000491 0.035420 +# -0.002601 +# -0.002358 +# 37 Rb 9 -0.003762 0.000399 -0.000153 +# 0.003816 0.001197 +# 0.003001 +# 38 Sr 2 == -0.000458 0.058341 +# 0.070143 +# -0.005653 +# 38 Sr 10 -0.003673 0.000363 -0.001660 +# 0.003178 0.003601 +# 0.003104 +# 39 Y 3 == -0.000541 -0.048525 +# -0.000316 -0.003651 +# 0.036877 +# 39 Y 11 -0.007858 0.000980 -0.000823 +# 0.007057 0.000460 -0.002679 +# 0.010349 +# 40 Zr 4 == -0.000695 -0.097256 +# -0.000478 -0.011513 +# 0.019317 +# 40 Zr 12 -0.012723 0.001627 0.001991 +# 0.010530 0.000608 0.006404 +# 0.008350 +# 41 Nb 5 == -0.000391 0.035107 +# -0.000370 -0.002972 +# -0.001340 +# 41 Nb 13 -0.004924 0.000770 -0.004191 +# 0.003758 0.000470 0.030110 +# 0.005568 +# 42 Mo 6 == -0.000378 0.039038 +# -0.000375 -0.003003 +# 0.001241 +# 42 Mo 14 -0.004149 0.000499 -0.003735 +# 0.003870 0.000400 0.020843 +# 0.004364 +# 43 Tc 7 == -0.000313 0.003585 +# -0.000308 -0.003106 +# 0.019643 +# 43 Tc 15 -0.003974 0.000495 -0.001338 +# 0.000902 0.000367 0.025610 +# 0.005681 +# 44 Ru 8 == 0.000107 -0.007761 +# -0.000304 0.003096 +# 0.007181 +# 44 Ru 16 0.001063 -0.000430 0.009999 +# -0.004450 -0.000421 -0.043907 +# -0.004733 +# 45 Rh 9 == -0.000313 0.002531 +# -0.000332 -0.007107 +# 0.003854 +# 45 Rh 17 -0.003993 0.000589 0.001804 +# 0.003134 0.000442 0.043397 +# 0.005328 +# 46 Pd 10 == -0.000316 0.002686 +# -0.000310 0.000236 +# 0.003427 +# 46 Pd 18 -0.004035 0.000470 0.000908 +# 0.003087 0.000344 0.023966 +# 0.005120 +# 47 Ag 1 == 0.000560 -0.015623 +# -0.004473 +# -0.013049 +# 47 Ag 11 == -0.000325 -0.004436 +# -0.000314 -0.004481 +# 0.004528 +# 47 Ag 19 -0.004567 0.000641 -0.003427 +# 0.003385 0.000396 0.046455 +# 0.008068 +# 48 Cd 2 == -0.000296 0.017190 +# -0.002946 +# 0.003086 +# 48 Cd 12 == -0.000122 -0.002051 +# -0.000297 -0.001804 +# 0.005154 +# 48 Cd 20 0.003797 -0.000445 0.000283 +# -0.002902 -0.000388 -0.024255 +# 0.007608 +# 49 In 3 == 0.000315 -0.001386 +# 0.000316 -0.000170 +# 0.003007 +# 49 In 13 -0.003081 -0.000299 -0.003080 +# 0.000258 -0.002004 +# 0.007985 +# 49 In 21 0.003844 -0.000364 -0.003280 +# -0.002960 -0.000421 -0.000511 +# -0.005653 0.022027 +# 50 Sn 4 == -0.000171 -0.000723 +# -0.000288 -0.000260 +# -0.000229 +# 50 Sn 14 0.006498 0.000455 -0.020817 +# 0.000808 -0.026599 +# 0.060581 +# 50 Sn 22 -0.004274 0.000478 -0.007736 +# -0.003204 0.000764 -0.003462 +# 0.006714 0.045603 +# 51 Sb 5 == 0.000293 -0.004620 +# -0.000224 -0.001279 +# -0.000255 +# 51 Sb 15 0.006683 0.000495 -0.036985 +# 0.001199 -0.045805 +# 0.154033 +# 51 Sb 23 -0.004684 0.000498 -0.015049 +# -0.003661 0.001078 -0.005075 +# 0.006169 0.080246 +# 52 Te 6 == 0.000263 -0.008917 +# -0.000053 -0.001560 +# 0.000097 +# 52 Te 16 0.006262 0.000513 -0.055997 +# 0.001533 -0.057424 +# 0.274213 +# 52 Te 24 0.003690 0.000436 -0.021533 +# -0.004228 0.001183 -0.007893 +# 0.004626 0.130582 +# 53 I 7 == 0.000298 -0.012467 +# 0.000160 -0.002391 +# 0.000201 +# 53 I 17 0.005953 0.000339 -0.086045 +# 0.001412 -0.054973 +# 0.366772 +# 53 I 25 -0.004986 0.000481 -0.029370 +# -0.006581 0.001548 -0.009501 +# 0.005045 0.180267 +# 54 Xe 8 == 0.000285 -0.019040 +# 0.000308 -0.003177 +# -0.000266 +# 54 Xe 18 0.003305 -0.000391 -0.117201 +# -0.000623 -0.053039 +# 0.468246 +# 54 Xe 26 -0.004720 0.000551 -0.045338 +# -0.009713 0.002434 -0.008694 +# 0.005064 0.230184 +# 55 Cs 1 == -0.000559 0.038212 +# 0.296896 +# -0.000603 +# 55 Cs 9 -0.006144 -0.000603 0.001025 +# 0.004176 0.004149 +# 0.003021 +# 56 Ba 2 == -0.000328 0.002321 +# -0.044062 +# -0.001187 +# 56 Ba 10 -0.003844 0.000382 -0.003215 +# 0.003469 0.009349 +# 0.003326 +# 57 La 3 NA +# 57 La 11 -0.004074 0.000430 -0.006063 +# 0.003935 0.000328 0.030655 +# 0.000358 +# 0.002292 +# 57 La 29 NA +# 58 Ce 4 NA +# 58 Ce 12 0.006572 -0.000986 -0.005229 +# -0.007443 -0.000436 -0.029336 +# -0.001848 +# 0.011924 +# 58 Ce 30 0.002963 -0.002831 -0.001768 +# 0.027773 -0.000804 0.006298 +# -0.003617 -0.000162 0.004347 +# -0.004559 0.016534 +# 0.005064 +# +# 59 Pr 5 NA +# 59 Pr 13 -0.003252 0.000609 -0.001964 +# 0.004449 0.000313 0.017726 +# 0.000613 +# 0.003952 +# 59 Pr 31 NA +# 60 Nd 6 NA +# 60 Nd 14 0.003696 -0.000380 -0.002369 +# -0.000909 0.000282 -0.002832 +# 0.035434 +# 0.004187 +# 60 Nd 32 NA +# 61 Pm 7 NA +# 61 Pm 15 0.002243 -0.000254 -0.000822 +# 0.001190 -0.000254 -0.004214 +# -0.001996 +# 0.003560 +# 61 Pm 33 NA +# 62 Sm 8 NA +# 62 Sm 16 0.003302 -0.001286 -0.001824 +# -0.019216 -0.000372 0.001404 +# 0.018515 +# 0.004062 +# 62 Sm 34 NA +# 63 Eu 9 NA +# 63 Eu 17 0.003594 -0.000510 -0.000823 +# -0.004206 -0.000322 -0.000950 +# -0.002684 +# 0.002971 +# 63 Eu 35 NA +# 64 Gd 10 NA +# 64 Gd 18 -0.004137 0.000725 -0.000286 +# 0.005552 0.000467 -0.011164 +# -0.000684 +# 0.003311 +# 64 Gd 36 NA +# 65 Tb 11 NA +# 65 Tb 19 -0.000391 -0.000144 0.000221 +# 0.002977 0.000243 -0.003494 +# -0.002214 +# 0.002011 +# 65 Tb 37 NA +# 66 Dy 12 NA +# 66 Dy 20 0.003924 -0.000584 -0.000606 +# -0.005329 -0.000327 -0.003042 +# 0.000885 +# 0.002499 +# 66 Dy 38 NA +# 67 Ho 13 NA +# 67 Ho 21 0.003097 -0.000361 -0.000537 +# -0.003662 -0.000304 0.006605 +# -0.003477 +# 0.001969 +# 67 Ho 39 NA +# 68 Er 14 NA +# 68 Er 22 0.003368 -0.000491 -0.000562 +# -0.004974 -0.000301 0.002238 +# -0.000709 +# 0.002021 +# 68 Er 40 NA +# 69 Tm 15 NA +# 69 Tm 23 0.003916 -0.000883 -0.001627 +# -0.008194 -0.000373 -0.013357 +# -0.008277 +# 0.002625 +# 69 Tm 41 NA +# 70 Yb 16 NA +# 70 Yb 24 -0.003757 0.000872 -0.000721 +# 0.008528 0.000336 -0.001946 +# 0.009849 +# 0.001452 +# 70 Yb 42 NA +# 71 Lu 17 NA +# 71 Lu 25 0.004166 -0.000660 0.000392 +# -0.004972 -0.000499 -0.007655 +# 0.000664 +# 0.001040 +# 71 Lu 43 NA +# 72 Hf 4 NA +# 72 Hf 12 0.003574 -0.000471 0.003477 +# -0.003441 -0.000412 -0.016515 +# -0.000227 +# -0.007561 +# 73 Ta 5 == -0.000601 0.019197 +# -0.000471 -0.003251 +# 0.002878 +# -0.028969 +# 73 Ta 13 0.005680 -0.001299 -0.000395 +# -0.005547 -0.000822 0.002281 +# -0.000068 +# -0.003711 +# 74 W 6 == 0.000324 -0.000619 +# -0.000319 0.002962 +# 0.012539 +# 0.008553 +# 74 W 14 0.004132 -0.000620 0.000020 +# -0.003152 -0.000525 -0.003665 +# -0.000733 +# -0.003266 +# 75 Re 7 == -0.000431 0.020416 +# -0.000375 -0.037628 +# 0.002366 +# -0.008777 +# 75 Re 15 0.004577 -0.000706 -0.000018 +# -0.003949 -0.000583 -0.008407 +# -0.001029 +# -0.002482 +# 76 Os 8 == -0.000389 0.014315 +# -0.000349 -0.030280 +# 0.001110 +# 0.002051 +# 76 Os 16 0.004275 -0.000524 0.000132 +# -0.003649 -0.000450 -0.006305 +# -0.001272 +# -0.002290 +# 77 Ir 9 == -0.000321 0.011175 +# -0.000308 -0.003001 +# 0.003640 +# -0.002230 +# 77 Ir 17 0.003310 -0.000375 0.000193 +# -0.003092 -0.000362 -0.018359 +# -0.001725 +# -0.002626 +# 78 Pt 10 == -0.000354 0.008314 +# -0.000377 -0.040502 +# 0.001710 +# -0.004397 +# 78 Pt 18 0.001910 -0.000307 -0.000859 +# -0.002500 -0.000311 -0.008798 +# 0.001406 +# 0.000830 +# 79 Au 1 == -0.000377 0.205093 +# -0.002909 +# -0.046688 +# 0.142201 +# 79 Au 11 == -0.000312 0.007222 +# -0.000307 0.002827 +# 0.002562 +# -0.000589 +# 79 Au 19 0.004710 -0.000499 -0.000547 +# -0.002763 -0.000421 -0.042408 +# 0.001579 +# -0.000201 +# 80 Hg 2 == -0.000330 0.085887 +# -0.002334 +# 0.003287 +# 0.059302 +# 80 Hg 12 == -0.000330 -0.001932 +# -0.000320 -0.000152 +# 0.004536 +# 0.002584 +# 80 Hg 20 0.003732 -0.000468 0.003885 +# 0.003964 -0.000379 -0.085035 +# -0.001557 +# -0.009146 +# 81 Tl 3 == -0.000312 0.027552 +# -0.000334 0.032291 +# -0.002982 +# 0.009464 +# 81 Tl 13 -0.003148 0.000100 -0.002438 +# 0.000302 -0.005882 +# 0.009288 +# 0.005360 +# 81 Tl 21 0.003965 -0.000454 -0.001196 +# 0.001813 -0.000448 -0.001131 +# -0.010391 0.009579 +# -0.000392 +# 82 Pb 4 == -0.000321 0.009541 +# -0.000445 0.030007 +# -0.031446 +# -0.011825 +# 82 Pb 14 -0.003532 -0.000305 -0.003911 +# -0.000327 -0.002726 +# 0.010922 +# 0.006764 +# 82 Pb 22 -0.003351 0.000391 -0.004650 +# -0.003307 0.000598 -0.011131 +# 0.007247 0.030224 +# 0.008295 +# 83 Bi 5 == -0.000340 0.004758 +# -0.000471 0.015282 +# -0.061911 +# -0.004838 +# 83 Bi 15 0.006094 0.000466 -0.004239 +# 0.000702 -0.005257 +# 0.018459 +# 0.011932 +# 83 Bi 23 0.003381 0.000339 -0.006890 +# -0.001311 0.000457 -0.021222 +# 0.003877 0.071387 +# 0.028060 +# 84 Po 6 == 0.000330 0.015146 +# 0.000535 -0.013089 +# 0.002954 +# 0.024142 +# 84 Po 16 0.003739 0.000316 -0.002441 +# 0.000526 -0.017029 +# 0.056299 +# 0.030762 +# 84 Po 24 0.004617 -0.000345 -0.014258 +# 0.001384 0.000396 -0.030976 +# -0.003386 0.125979 +# 0.052873 +# 85 At 7 == 0.000303 0.006074 +# 0.000340 -0.003108 +# 0.004654 +# 0.030570 +# 85 At 17 0.003967 0.000328 -0.006574 +# 0.000683 -0.019807 +# 0.103636 +# 0.045350 +# 85 At 25 0.003529 0.000223 -0.016768 +# -0.006389 0.001553 -0.040748 +# 0.005507 0.213387 +# 0.086837 +# 86 Rn 8 == 0.000310 0.005972 +# 0.000358 -0.003796 +# 0.007698 +# 0.034752 +# 86 Rn 18 0.003827 0.000360 0.013156 +# 0.000733 -0.033394 +# 0.200357 +# 0.072574 +# 86 Rn 26 0.004974 0.000232 -0.015765 +# -0.006224 0.001247 -0.058304 +# 0.001200 0.350505 +# 0.133822 +# +######################################################################################## +H GTH-PBE-q1 GTH-GGA-q1 + 1 0 0 0 + 0.20059317301776 2 -4.17806832477260 0.72440924243368 + 0 + +He GTH-PBE-q2 GTH-GGA-q2 + 2 0 0 0 + 0.20022404942891 2 -9.12178553908842 1.70270770000000 + 0 + +Li GTH-PBE-q1 GTH-GGA-q1 + 1 0 0 0 + 0.76670177870108 2 -1.90296655278366 0.34217351327808 + 2 + 0.66601257185493 1 1.73677711010090 + 1.08507379195620 1 -0.01539384864460 + +Li GTH-PBE-q3 GTH-GGA-q3 + 3 0 0 0 + 0.39974689389843 4 -14.08569603396104 9.62527816589569 -1.78397425699384 0.08536639361994 + 0 + +Be GTH-PBE-q2 GTH-GGA-q2 + 2 0 0 0 + 0.73814227485959 2 -2.58105277727435 0.36778122185676 + 2 + 0.52787019040905 1 3.05281309477106 + 0.65423128270096 1 0.09529367235766 + +Be GTH-PBE-q4 GTH-GGA-q4 + 4 0 0 0 + 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 + 0 + +B GTH-PBE-q3 GTH-GGA-q3 + 2 1 0 0 + 0.41933997587890 2 -5.86191229508319 0.90121832386465 + 1 + 0.37142700710605 1 6.29549660750693 + +C GTH-PBE-q4 GTH-GGA-q4 + 2 2 0 0 + 0.33855479630051 2 -8.80455195420776 1.33837678314185 + 1 + 0.30260967537284 1 9.62286249628669 + +N GTH-PBE-q5 GTH-GGA-q5 + 2 3 0 0 + 0.28382600053810 2 -12.41517350030142 1.86813618209744 + 1 + 0.25541754972811 1 13.63124869974610 + +O GTH-PBE-q6 GTH-GGA-q6 + 2 4 0 0 + 0.24446328480160 2 -16.67548222363837 2.48908598241780 + 1 + 0.22097110943471 1 18.33446866406285 + +F GTH-PBE-q7 GTH-GGA-q7 + 2 5 0 0 + 0.21479316936968 2 -21.58300901453493 3.20216220386167 + 1 + 0.19468879402416 1 23.74521662930821 + +Ne GTH-PBE-q8 GTH-GGA-q8 + 2 6 0 0 + 0.19013599957922 2 -27.11394809602904 4.36380616652624 + 2 + 0.17606810618356 2 28.17757050106910 0.83365740579601 + -1.07616503335814 + 0.19546571702831 1 -0.23610573844687 + +Na GTH-PBE-q1 GTH-GGA-q1 + 1 0 0 0 + 0.87948364241558 1 -1.16444467445039 + 2 + 0.67053579706433 2 1.86827773481150 -0.22540116228205 + 0.63725384210554 + 0.86099184094473 1 0.61384869795326 + +Na GTH-PBE-q9 GTH-GGA-q9 + 3 6 0 0 + 0.23296140238087 2 0.43081460447765 -0.17323684620337 + 2 + 0.13516234623340 1 34.49180830194931 + 0.13741951518736 1 -14.19565216137256 + +Mg GTH-PBE-q2 GTH-GGA-q2 + 2 0 0 0 + 0.59977148569510 1 -2.41739276569489 + 2 + 0.59524672582273 2 3.46450483750071 -0.80186245274095 + 1.01297251625241 + 0.70813457640161 1 0.82842564940260 + +Mg GTH-PBE-q10 GTH-GGA-q10 + 4 6 0 0 + 0.19268680878649 2 -20.56735568413243 3.01468273390367 + 2 + 0.14143376289344 1 41.04421929517378 + 0.10299829256128 1 -9.98068177850598 + +Al GTH-PBE-q3 GTH-GGA-q3 + 2 1 0 0 + 0.45000971106835 1 -7.55644997237063 + 2 + 0.48744057136206 2 6.96008533256047 -1.88883535944668 + 2.43848344694845 + 0.56227366274780 1 1.86536320212543 + +Si GTH-PBE-q4 GTH-GGA-q4 + 2 2 0 0 + 0.43998262317118 1 -6.26927043053227 + 2 + 0.43563454498612 2 8.95185227086162 -2.70627090617658 + 3.49378652994003 + 0.49795764581723 1 2.43127675905050 + +P GTH-PBE-q5 GTH-GGA-q5 + 2 3 0 0 + 0.43012669649143 1 -5.86287518298666 + 2 + 0.39637888452875 2 11.00906770730470 -3.47035684155994 + 4.48022986756746 + 0.44829365978602 1 3.05605781307263 + +S GTH-PBE-q6 GTH-GGA-q6 + 2 4 0 0 + 0.42011499303898 1 -5.97478038621959 + 2 + 0.36482480920276 2 13.14466044740433 -4.24182995427252 + 5.47617796846414 + 0.40947908948436 1 3.70086987060604 + +Cl GTH-PBE-q7 GTH-GGA-q7 + 2 5 0 0 + 0.41014709847563 1 -6.37852110217338 + 2 + 0.33955269964986 2 15.21928658839746 -4.93452228977013 + 6.37068300920447 + 0.37848905310802 1 4.33859776816808 + +Ar GTH-PBE-q8 GTH-GGA-q8 + 2 6 0 0 + 0.40003082668805 1 -7.08796199095755 + 2 + 0.31882882990174 2 17.25258480082010 -5.58549698978039 + 7.21031819907047 + 0.35335630753415 1 4.97482100660240 + +K GTH-PBE-q1 GTH-GGA-q1 + 1 0 0 0 + 0.88722884833470 1 0.08373423591225 + 3 + 0.94971038525934 3 0.98879700511619 -0.13629828078028 -0.08734580737815 + 0.37778539009613 0.16924238773675 + -0.24335085663540 + 1.06916971969736 2 0.59090469523362 0.00493894963263 + 0.05388072940928 + 0.70763615084682 1 -1.55304192758320 + +K GTH-PBE-q9 GTH-GGA-q9 + 3 6 0 0 + 0.37828551225159 2 -3.35932360613487 -1.19680769644375 + 2 + 0.30609406114341 2 17.85061720191024 -5.62264552139477 + 7.23207571392262 + 0.31654876141502 2 7.33295925178235 -2.46094539979815 + 2.90598721866541 + +Ca GTH-PBE-q2 GTH-GGA-q2 + 2 0 0 0 + 0.75330462004884 1 0.02000246308592 + 3 + 0.65216038559348 3 1.39782491262943 -0.49000089408343 -0.10999857809682 + 2.25940078539554 -0.05000056552352 + 0.33008550759414 + 0.96768735856317 2 0.69989641675392 -0.12014940887741 + 0.21760396969090 + 0.53033437839286 1 -2.91998813835762 + +Ca GTH-PBE-q10 GTH-GGA-q10 + 4 6 0 0 + 0.36524646201469 2 -4.18040066698547 -1.68878492024640 + 3 + 0.28988798370645 2 20.50114819545028 -7.12978488930349 + 9.14328142165610 + 0.32689189928945 2 5.80289305812489 -0.42875330696042 + 0.48639233785097 + 0.67993690959315 1 0.05846459767069 + +Sc GTH-PBE-q3 GTH-GGA-q3 + 2 0 1 0 + 0.77912755392708 1 0.00432469165328 + 3 + 0.60897869255682 3 2.16638526423116 -0.72072479891363 0.31890291565769 + 1.98055690804906 -0.88611134963174 + 1.42600811844169 + 0.87442034419543 2 0.91732520876573 -0.11845350305796 + 0.24886446154811 + 0.45270302248157 1 -3.87255394376862 + +Sc GTH-PBE-q11 GTH-GGA-q11 + 4 6 1 0 + 0.38468370724826 2 8.11021422529787 -0.53385195979165 + 3 + 0.34957207498001 2 2.50174144479574 3.02108748442901 + -3.57655528595616 + 0.24663487595765 2 -2.65589463341298 7.99214104195327 + -9.47619020823247 + 0.25330865162908 1 -8.16623763981319 + +Ti GTH-PBE-q4 GTH-GGA-q4 + 2 0 2 0 + 0.72849445069575 0 + 3 + 0.53876219749444 3 1.79427386645362 -0.58036244719163 0.86213743651012 + 1.64506524494836 -2.31298147811530 + 3.71228196294835 + 0.78078513892929 2 0.99713629932609 -0.04672827160028 + 0.32080049030590 + 0.40814178518960 1 -4.75486526231710 + +Ti GTH-PBE-q12 GTH-GGA-q12 + 4 6 2 0 + 0.38097286357879 2 8.68659831152899 -0.68774118621651 + 3 + 0.32537371252881 2 2.47579655275489 3.69297477008464 + -4.47929414987791 + 0.25088595622319 2 -4.62011226709455 8.87087644821252 + -10.49595666492710 + 0.24351373245092 1 -9.41083076269157 + +V GTH-PBE-q5 GTH-GGA-q5 + 2 0 3 0 + 0.69525124189744 0 + 3 + 0.52418731298007 3 2.17609502873216 -0.73573925722926 0.73159193678421 + 1.91547484231068 -1.93302663938479 + 3.09738075573768 + 0.75712756765275 2 1.10636980705172 -0.13626875002972 + 0.33272695852734 + 0.37308269321880 1 -5.83186449664165 + +V GTH-PBE-q13 GTH-GGA-q13 + 4 6 3 0 + 0.37641872504943 2 7.47748881401041 -0.35387469725804 + 3 + 0.31505477601889 2 1.84650553894107 4.72569292609974 + -5.76080373467499 + 0.25541695900759 2 -5.96409544523639 9.35863892152170 + -11.05915081773653 + 0.24209171586454 1 -9.49854318810419 + +Cr GTH-PBE-q6 GTH-GGA-q6 + 2 0 4 0 + 0.63771829092812 0 + 3 + 0.50537323427688 3 2.10965107631946 -0.87519311034307 0.72676470347484 + 2.09720927614102 -1.85216954950645 + 3.04994899970671 + 0.72658081117929 2 1.15217309501127 -0.10303070503729 + 0.29087738509729 + 0.34788934398077 1 -6.61655108472874 + +Cr GTH-PBE-q14 GTH-GGA-q14 + 3 6 5 0 + 0.37957575700376 2 5.69678153987886 -0.68352736878977 + 3 + 0.30439697116494 2 2.62564157895966 4.97446376305941 + -6.00479573769163 + 0.27402405337043 2 -4.47957335909451 7.33141313978583 + -8.69275021375262 + 0.22072040293475 1 -11.19814856719992 + +Mn GTH-PBE-q7 GTH-GGA-q7 + 2 0 5 0 + 0.62851420659332 0 + 3 + 0.48235787101555 3 2.91686740228750 -0.94567027463558 0.61777123925249 + 2.67722080739756 -1.61347405645347 + 2.68148614513462 + 0.66873290549590 2 1.35307742734326 -0.10970410454644 + 0.40037832497734 + 0.32634819424635 1 -7.80544463496730 + +Mn GTH-PBE-q15 GTH-GGA-q15 + 4 6 5 0 + 0.36641590922752 2 6.13970150379342 -0.36299774012937 + 3 + 0.28640937605397 2 1.72800853849084 6.35684048598293 + -7.85279837367807 + 0.26076415374724 2 -6.46639876623956 7.98335919129245 + -9.45213821969616 + 0.22306533503374 1 -11.61725556786636 + +Fe GTH-PBE-q8 GTH-GGA-q8 + 2 0 6 0 + 0.59578850974080 1 0.16043266015033 + 3 + 0.45708850300757 3 3.28795514212277 -1.01066080718626 0.78740540871188 + 2.67805610338415 -2.03777744650135 + 3.28627319626836 + 0.63922887323798 2 1.54380725058909 -0.09985698097411 + 0.33708086116139 + 0.30621323095055 1 -9.14944579471234 + +Fe GTH-PBE-q16 GTH-GGA-q16 + 4 6 6 0 + 0.35995327161394 2 6.77089340472311 -0.19302363970878 + 3 + 0.27176718262559 2 0.57493731608079 7.91313536575066 + -10.00782096686501 + 0.25503930918596 2 -7.89264568445203 7.69707832352137 + -9.14331139080110 + 0.22321053924521 1 -12.41029471698018 + +Co GTH-PBE-q9 GTH-GGA-q9 + 2 0 7 0 + 0.57943736410949 1 0.05364026453786 + 3 + 0.44175810680900 3 4.61783993439988 -1.11916719208077 0.75294807659787 + 3.01346689732754 -1.94675569507083 + 3.10450025328115 + 0.60516629061511 2 1.89222262032973 -0.05539670262238 + 0.29461147660676 + 0.29221589799741 1 -10.16466956228796 + +Co GTH-PBE-q17 GTH-GGA-q17 + 4 6 7 0 + 0.35394391509658 2 4.79914343273141 0.49324305254081 + 3 + 0.26758094349957 2 -0.61124316998119 9.28629490076142 + -11.64931705150696 + 0.27295847106250 2 -6.84426538374141 5.68013248395456 + -6.72465867253893 + 0.22314315998922 1 -12.34819834673898 + +Ni GTH-PBE-q10 GTH-GGA-q10 + 2 0 8 0 + 0.55633475150408 1 0.06249378441123 + 3 + 0.42687168740420 3 4.14215164827567 -1.19903864204570 0.73987741484715 + 3.16883300703883 -1.90684143876025 + 3.08790374530400 + 0.58367795377589 2 1.84151768519395 -0.12064189635500 + 0.39042515168315 + 0.27829223230779 1 -11.39393621839353 + +Ni GTH-PBE-q18 GTH-GGA-q18 + 4 6 8 0 + 0.34939834379447 2 2.08510336589903 0.67020363652443 + 3 + 0.25550104120769 2 0.50560390405719 9.97022948448951 + -12.57514455312280 + 0.22820359935637 2 -11.13219934804302 12.42956606153426 + -14.78471118703100 + 0.21572227658296 1 -12.63218752117774 + +Cu GTH-PBE-q1 GTH-GGA-q1 + 1 0 0 0 + 0.28485090542008 0 + 3 + 0.63531327881367 3 2.28375468923105 0.07487471304439 -0.22865813166883 + -0.32072825966471 0.62563399412009 + -1.10906726720317 + 0.91843601197723 2 -0.03339843367173 0.20062767366812 + -0.38029790710277 + 1.24671733484621 1 -0.10304407843270 + +Cu GTH-PBE-q11 GTH-GGA-q11 + 2 0 9 0 + 0.52782421276330 0 + 3 + 0.43181572668166 3 9.70218785153882 -6.47017476933493 1.93596474249715 + 11.49082962684827 -4.99861677145424 + 3.99192984029648 + 0.56225402421822 2 2.54391715302876 -0.78463413975499 + 0.92856354506234 + 0.26333080209316 1 -12.83433142086708 + +Cu GTH-PBE-q19 GTH-GGA-q19 + 3 6 10 0 + 0.34499625363794 2 0.10086388399218 1.24925310863333 + 3 + 0.25019014141848 2 0.72978836909448 10.73582137323767 + -13.85137770341810 + 0.22194906864706 2 -13.05694680536805 14.74763821671295 + -17.44758309915315 + 0.21558044787847 1 -12.45708701130146 + +Zn GTH-PBE-q2 GTH-GGA-q2 + 2 0 0 0 + 0.16301201005045 1 0.00659329927906 + 3 + 0.63389457613057 3 2.04377060996084 0.07481390962286 -0.22861175630538 + -0.16680185885283 0.62560878720243 + -0.92977012552955 + 0.98812221207300 2 -0.07145965539870 0.27370265305367 + -0.33224013343900 + 1.32601004589744 1 0.01885191709808 + +Zn GTH-PBE-q12 GTH-GGA-q12 + 2 0 10 0 + 0.50916713708677 0 + 3 + 0.40068744515277 3 11.47782158815348 -8.79188703733081 3.14507900374565 + 16.45310958575381 -8.12057360393503 + 6.44596685823075 + 0.54253086895414 2 2.59796569879727 -0.59408489961756 + 0.70405472163533 + 0.25073469815384 1 -14.48477735428372 + +Zn GTH-PBE-q20 GTH-GGA-q20 + 4 6 10 0 + 0.34358706508270 2 0.56093333136770 1.23835650335747 + 3 + 0.23919228131527 2 -1.43872038767431 12.79313323867389 + -16.34534071547276 + 0.25110606950086 2 -9.72429581805999 8.07114298380265 + -9.56351985283609 + 0.20969324390486 1 -14.21148338568397 + +Ga GTH-PBE-q3 GTH-GGA-q3 + 2 1 0 0 + 0.56193621471906 0 + 3 + 0.56664782067932 3 2.24327404774109 1.03244726719470 -0.76062858677038 + -2.58074081301156 1.96393660576806 + -1.55892848765136 + 0.64723100560509 2 0.31242581148985 0.61341461218498 + -0.72590137027430 + 0.99152647252310 1 0.09376089070199 + +Ga GTH-PBE-q13 GTH-GGA-q13 + 2 1 10 0 + 0.49000018487159 0 + 3 + 0.41677483095310 3 10.48679119269639 -4.92176814704009 0.87070493953275 + 7.77018207637078 -2.24815160599927 + 1.78441528219626 + 0.56962661099353 2 1.77860037827899 0.19586036552562 + -0.23168154587648 + 0.23814730101676 1 -16.24818353736915 + +Ga GTH-PBE-q21 GTH-GGA-q21 + 4 7 10 0 + 0.34056019283947 3 0.72373730232072 1.22666214951656 -0.01693372942985 + 3 + 0.23632377329372 2 -1.09226517983196 12.79313346239985 + -16.89773879118302 + 0.24245539809036 2 -10.30317914806399 8.07114378779386 + -9.57904678972557 + 0.20947587239820 1 -14.18734973864090 + +Ge GTH-PBE-q4 GTH-GGA-q4 + 2 2 0 0 + 0.54044322442644 0 + 3 + 0.42186518805788 3 7.51023955985005 -0.58810803073412 -1.44797581748367 + -1.59588929848250 3.73865689176280 + -2.96747742430949 + 0.56759893389960 2 0.91388136790900 0.54687584132299 + -0.64703371806713 + 0.81395231895643 1 0.19717233173825 + +Ge GTH-PBE-q14 GTH-GGA-q14 + 2 2 10 0 + 0.49048763924252 0 + 3 + 0.40713550965428 3 10.43358583992597 -4.92175199524718 0.87071493967033 + 7.70995813501422 -2.24818591617218 + 1.72600081169637 + 0.56425120620557 2 1.67198754866820 0.19583418705540 + -0.28410108265662 + 0.23832594536767 1 -16.45474963370721 + +Ge GTH-PBE-q22 GTH-GGA-q22 + 4 8 10 0 + 0.32426008814903 2 0.45815258149353 1.40293912195644 + 3 + 0.23602813586074 2 -0.99057093412416 12.79313802319590 + -16.90172191656416 + 0.23222489280467 2 -10.11018144924428 8.07114482665335 + -9.68914581959051 + 0.20706705536723 1 -13.90253871206683 + +As GTH-PBE-q5 GTH-GGA-q5 + 2 3 0 0 + 0.52057915638833 0 + 3 + 0.45555065904338 3 5.52084214284863 0.03512251760777 -1.06108244081564 + -1.77117452304219 2.73970276540646 + -2.17455768115837 + 0.55466054325102 2 1.02179727399366 0.62920826977111 + -0.74448826753111 + 0.70372111944410 1 0.31479065140615 + +As GTH-PBE-q15 GTH-GGA-q15 + 2 3 10 0 + 0.48740735710011 0 + 3 + 0.39540125112426 3 10.87125338912347 -4.92176557191123 0.87070246534256 + 7.95789639426865 -2.24814571557957 + 1.51882118618092 + 0.54611379099967 2 1.73972170491421 0.19585845065541 + -0.33324932090160 + 0.23903882026575 1 -16.56192414624962 + +As GTH-PBE-q23 GTH-GGA-q23 + 4 9 10 0 + 0.31115326963830 2 0.63912347692881 1.18453942711217 + 3 + 0.23794944680316 2 -0.98333815110947 12.79313551503090 + -16.93288062203992 + 0.22162623538570 2 -10.25035665282018 8.07114368379061 + -9.57715383437246 + 0.20212902388938 1 -14.07434158424169 + +Se GTH-PBE-q6 GTH-GGA-q6 + 2 4 0 0 + 0.51043991793442 0 + 3 + 0.43245998840836 3 6.51833166554326 -0.22271636569302 -1.19612927990445 + -1.65795825623511 3.08839121879388 + -2.45131941777803 + 0.47050486240343 2 2.28125966692975 0.36533517772229 + -0.43228927118996 + 0.62563043874748 1 0.43980038866710 + +Se GTH-PBE-q16 GTH-GGA-q16 + 2 4 10 0 + 0.46229605701732 0 + 3 + 0.37567180608343 3 10.55342851253368 -4.92178626887234 0.87071797252783 + 7.66757807399746 -2.24815270720015 + 1.80814629121984 + 0.52860315436431 2 1.70239472551350 0.19585922306109 + -0.35942809828389 + 0.23672672139195 1 -16.65409474871286 + +Se GTH-PBE-q24 GTH-GGA-q24 + 4 10 10 0 + 0.30582191622846 2 0.84598147703662 1.08612104353915 + 3 + 0.23761564043305 2 -0.60244532532663 12.79313768903830 + -17.40682169593834 + 0.21161057360921 2 -10.55698696624054 8.07114303840993 + -9.69219166332010 + 0.20936858029938 1 -12.68841150277752 + +Br GTH-PBE-q7 GTH-GGA-q7 + 2 5 0 0 + 0.50043989866287 0 + 3 + 0.43803903073908 3 6.07875611887611 0.33049815877084 -1.23838211867381 + -2.44088400076125 3.19748911625184 + -2.53792839112037 + 0.45313593209634 2 2.45929974384269 0.52275298494798 + -0.61854396890017 + 0.56777130229371 1 0.55927379795671 + +Br GTH-PBE-q17 GTH-GGA-q17 + 2 5 10 0 + 0.45492025149343 0 + 3 + 0.38680615775690 3 10.38693854014457 -4.92176738823530 0.87070365629107 + 7.66786304951851 -2.24814483309535 + 1.29241125812045 + 0.51099980696354 2 1.60353242934589 0.19586004264987 + -0.38034728755126 + 0.24062384786163 1 -16.44927141362806 + +Br GTH-PBE-q25 GTH-GGA-q25 + 4 11 10 0 + 0.29921191775309 2 0.55856215921888 1.09794711402085 + 3 + 0.24463998612322 2 -0.57092801883890 12.79314051072386 + -18.25342795518480 + 0.19682124346750 2 -11.41896762253891 8.07114243396775 + -9.93461325543692 + 0.20689989579268 1 -13.32262222694512 + +Kr GTH-PBE-q8 GTH-GGA-q8 + 2 6 0 0 + 0.50029677851914 0 + 3 + 0.42164479069135 3 6.46530260080934 0.53866315340543 -1.50260304552319 + -3.13841476886350 3.87970026726119 + -3.07933983928845 + 0.43375888856227 2 2.60158915168305 0.70510980573326 + -0.83424940295799 + 0.52471354156774 1 0.63559427120043 + +Kr GTH-PBE-q18 GTH-GGA-q18 + 2 6 10 0 + 0.44283351416393 0 + 3 + 0.37498619255387 3 10.29768715135108 -4.92178158705142 0.87071670990239 + 7.68803378783273 -2.24815502179914 + 1.36612342081864 + 0.45452715282192 2 1.94864433212599 0.19585898400657 + -0.29116734051549 + 0.23920896269267 1 -16.84038164550523 + +Kr GTH-PBE-q26 GTH-GGA-q26 + 4 12 10 0 + 0.29983395786882 2 0.85639033372828 0.68050470599905 + 3 + 0.22188041674934 2 -0.64740359304452 12.79313016242415 + -17.96335149754928 + 0.33078415220877 2 -10.12901998967878 8.07114425350751 + -9.42192824220601 + 0.20276871184607 1 -14.20140779076488 + +Rb GTH-PBE-q1 GTH-GGA-q1 + 1 0 0 0 + 0.63689306849364 2 3.23080049113030 -0.68242189155741 + 3 + 0.88854216274913 3 0.91707984802043 -0.34894564989212 0.03117962507730 + 0.85987125436084 -0.06145663690533 + 0.00652913983715 + 1.06996123548427 2 0.50721119108275 0.27503401647877 + 0.08738150428601 + 0.73522704475095 1 -1.40598944811752 + +Rb GTH-PBE-q9 GTH-GGA-q9 + 3 6 0 0 + 0.48617429947803 2 5.70296411330651 -0.71170209156024 + 3 + 0.28150513546306 2 21.34091101655960 -8.07865928422600 + 10.38840636928863 + 0.28490138562562 2 12.23050595592432 -12.19854525718927 + 14.41342556082242 + 0.54202635836156 1 0.34111664445815 + +Sr GTH-PBE-q2 GTH-GGA-q2 + 2 0 0 0 + 1.01446022103462 2 0.73953130663516 0.03124335032110 + 3 + 0.82544576234338 3 1.32020194683487 -0.37365874186060 -0.07744437119347 + 0.97904263951649 0.20317080749180 + -0.27894957127387 + 1.14954108568269 2 0.42263652908224 0.01103404803975 + 0.07751856336875 + 0.75163967128643 1 -1.42056039135428 + +Sr GTH-PBE-q10 GTH-GGA-q10 + 4 6 0 0 + 0.47765168107551 2 6.82227201993620 -1.00236824791386 + 3 + 0.27304665035246 2 21.28863616643056 -7.89903409038538 + 10.13240059632678 + 0.27680021499500 2 11.70899498697911 -10.96577696002774 + 12.96957717928967 + 0.52105240777773 1 0.31142257640518 + +Y GTH-PBE-q3 GTH-GGA-q3 + 2 0 1 0 + 0.60330579986717 2 -1.12368365372296 0.15712181135359 + 3 + 0.79614458696060 3 1.53222297591655 -0.58196125995729 -0.06609031247109 + 1.33345625972222 0.15854691038783 + -0.11433726933814 + 0.92366982100853 2 0.86880041134544 -0.13389669505298 + 0.49249699651634 + 0.66916658091299 2 -1.03745615978968 0.08363380242947 + -0.10527385730875 + +Y GTH-PBE-q11 GTH-GGA-q11 + 4 6 1 0 + 0.47521249763118 3 12.16506643766797 -2.10060665355339 0.00092125791721 + 3 + 0.24381612936440 2 23.00359309238451 -8.32539402036272 + 10.41630594484528 + 0.29006447645718 2 5.87600484526030 -5.85235251565819 + 6.80606382880322 + 0.41264211296275 2 1.17831285866111 -1.31883853289000 + 1.48214304799188 + +Zr GTH-PBE-q4 GTH-GGA-q4 + 2 0 2 0 + 0.67195264503313 2 -0.66196615075389 0.07967517679525 + 3 + 0.66519265915690 3 1.35879681094882 -0.94499414517334 0.29585569638253 + 2.39647525239810 -0.76600380493834 + 1.21716684721277 + 0.87818694944985 2 1.02423406678246 -0.15074262205156 + 0.48917244195275 + 0.62829314423571 2 -1.17263353466033 -0.08924352015861 + 0.21216837108555 + +Zr GTH-PBE-q12 GTH-GGA-q12 + 4 6 2 0 + 0.47694641755903 2 7.79742523092310 -1.67709779189654 + 3 + 0.25756497421804 2 23.36396378383548 -8.57193367896036 + 10.81667532812854 + 0.28360599528353 2 8.58671920915688 -5.37735478370672 + 6.33778986620046 + 0.56758608564471 2 0.02520195025966 0.27685105730968 + -0.31987782708566 + +Nb GTH-PBE-q5 GTH-GGA-q5 + 1 0 4 0 + 0.72641918962912 2 4.14106248617274 0.00357598654458 + 3 + 0.69891996314864 2 1.90328354945872 -0.55864923741884 + 1.67173662289696 + 0.88645850657858 2 0.38131647297340 -0.24864106879715 + 0.64041079111743 + 0.51036116722418 2 -2.93084925715588 0.75587118649239 + -1.61688362539465 + +Nb GTH-PBE-q13 GTH-GGA-q13 + 3 6 4 0 + 0.46193928874717 2 26.35584454359010 -4.54235040071825 + 3 + 0.32679009798213 2 -1.16268926041311 3.27790484775008 + -4.28143271802370 + 0.40477619119613 2 -0.65418650633667 -0.90782841851359 + 1.07487290473565 + 0.42216961872906 2 1.49420794704508 -3.43004011345955 + 3.88772884167724 + +Mo GTH-PBE-q6 GTH-GGA-q6 + 1 0 5 0 + 0.70751965380139 2 8.29912376883703 0.02609392015970 + 3 + 0.68410384437725 2 2.11416206378849 -0.38826807694860 + 1.04194179113593 + 0.81789900417548 2 0.57179451058935 -0.48948763505326 + 0.89909434651727 + 0.45676908245730 2 -2.76643657366827 3.00196564323060 + -6.84595895801770 + +Mo GTH-PBE-q14 GTH-GGA-q14 + 3 6 5 0 + 0.43269124607222 2 28.60142253087497 -4.72827637244981 + 3 + 0.31953693634010 2 0.15423252170296 2.76200531525828 + -3.51903678061458 + 0.41717169738306 2 -0.19100103205484 -0.72874389681268 + 0.86195275686485 + 0.42055432980468 2 1.21684009942749 -2.68646280475183 + 3.04611542415121 + +Tc GTH-PBE-q7 GTH-GGA-q7 + 1 0 6 0 + 0.67756482171879 2 13.40090675489035 0.10065547897253 + 3 + 0.70813904970649 2 0.56640589338212 -0.16897088514484 + 0.36192875907713 + 0.75990690531598 2 0.14748908682520 -0.24580728444020 + 0.66691696069850 + 0.52027157688995 2 -6.10523157398345 -0.32714048928303 + 0.74316009397008 + +Tc GTH-PBE-q15 GTH-GGA-q15 + 3 6 6 0 + 0.43721644512346 2 27.29653397796867 -4.72552670391573 + 3 + 0.32615666058292 2 -0.41968478854666 3.34056628892645 + -4.31833760633481 + 0.42313510239602 2 -0.23350345030063 -0.82215007246801 + 0.93080903296711 + 0.43205840758083 2 1.21880484304639 -2.67400907752671 + 3.03147583196623 + +Ru GTH-PBE-q8 GTH-GGA-q8 + 1 0 7 0 + 0.60000190027446 1 5.05877566801456 + 3 + 0.64475668404971 2 4.59143698427862 -1.80336607154804 + 2.33573812717903 + 0.67926469158863 2 3.27650214754184 -2.42085673333752 + 2.86478680051275 + 0.37702277205850 2 -15.45245535839625 13.58045062730738 + -15.39865009535925 + +Ru GTH-PBE-q16 GTH-GGA-q16 + 3 6 7 0 + 0.43918441441272 2 26.81649010551282 -4.89670391867530 + 3 + 0.33699359194146 2 -0.53432109769172 3.71548972760564 + -4.79651890252907 + 0.42862783168872 2 0.07418691281860 -1.27757217669527 + 1.44020483116818 + 0.43845680703130 2 1.50938983158373 -2.94305410943573 + 3.33766821736919 + +Rh GTH-PBE-q9 GTH-GGA-q9 + 1 0 8 0 + 0.61316528988742 1 4.83859490360715 + 3 + 0.61492085930806 2 5.13199189702454 -1.92978657357087 + 2.53531730212539 + 0.69634093447058 2 2.58717998283200 -1.27956597824105 + 1.51565967632924 + 0.37010737388780 2 -16.80233566289733 14.71821595241845 + -16.64656924227315 + +Rh GTH-PBE-q17 GTH-GGA-q17 + 3 6 8 0 + 0.43435196037636 2 26.14714887801139 -5.03996588212625 + 3 + 0.32491593050640 2 -0.45499896222467 3.89280468032693 + -4.99846661896745 + 0.37934932517191 2 -0.94080803780523 -0.00569621037169 + -0.04938096202117 + 0.43379385023691 2 1.57142666022752 -3.01216537417184 + 3.41367838075369 + +Pd GTH-PBE-q10 GTH-GGA-q10 + 1 0 9 0 + 0.60620697692932 1 5.33241885887155 + 3 + 0.59200291135758 2 5.43801173681127 -2.06239015907294 + 2.64379021132572 + 0.66183830173192 2 2.79457399763169 -1.51016747162316 + 1.81232833284477 + 0.43848795787732 2 -3.67731386223706 -0.80738913597020 + 0.81676488093884 + +Pd GTH-PBE-q18 GTH-GGA-q18 + 2 6 10 0 + 0.42084260775221 2 26.78788415811240 -5.01006317925506 + 3 + 0.31904501163841 2 -0.71765903953884 4.38486684371755 + -5.59637764912603 + 0.41680525150703 2 -0.04643789182114 -1.07795231204756 + 1.17936322086522 + 0.44030428787752 2 1.62430750482450 -3.09368798866474 + 3.50188045227054 + +Ag GTH-PBE-q1 GTH-GGA-q1 + 1 0 0 0 + 0.50884772933645 1 -0.53126023886345 + 3 + 0.86917506999526 3 0.74801841513039 0.12558074366849 -0.06394674435109 + -0.47181808189646 0.24639425835488 + -0.34942658938819 + 0.93516610403460 2 0.51381632168808 0.01594187876012 + -0.35372585465702 + 1.16632800319316 1 -0.06895972410336 + +Ag GTH-PBE-q11 GTH-GGA-q11 + 1 0 10 0 + 0.57261106306598 1 -0.09385803385303 + 3 + 0.52717234953960 3 9.59197051473697 -5.27424307477601 0.99704951215170 + 8.43011315537666 -2.57436731901903 + 2.02769689464872 + 0.62063433152651 2 3.90685516526208 -1.68549606211171 + 2.06129973086099 + 0.39996164126406 2 -2.69173032638784 -0.43354834309660 + 0.39191108950052 + +Ag GTH-PBE-q19 GTH-GGA-q19 + 3 6 10 0 + 0.41063517147864 3 24.45695815826535 -4.05396300612107 -0.14256607373783 + 3 + 0.30953940588435 2 0.59751942915563 4.28491060455450 + -5.54832982110327 + 0.41842517991483 2 -0.19048469481842 -0.61441831484909 + 0.71191258307148 + 0.45650210316138 2 1.74632837369010 -3.09368808411932 + 3.58199122475997 + +Cd GTH-PBE-q2 GTH-GGA-q2 + 2 0 0 0 + 0.64093023883694 1 -0.31751076470940 + 3 + 0.82876270367481 3 1.21319009299125 0.12565474411281 -0.06401131108604 + -0.42158990856548 0.24644053195073 + -0.34824113179812 + 0.95659309173341 2 0.44864449111561 0.22067827346909 + -0.46016964993141 + 1.17421146097597 1 0.10526060260470 + +Cd GTH-PBE-q12 GTH-GGA-q12 + 2 0 10 0 + 0.55000014916168 1 3.63437384912810 + 3 + 0.49128675036894 3 10.16654350470183 -6.50695434902271 1.80457628739379 + 11.33578922824891 -4.65939709281301 + 3.69827946048494 + 0.59971049963034 2 4.01376053784337 -1.88394182894611 + 2.22909552480761 + 0.37787244052321 2 -6.13702290143847 1.53571057086857 + -1.74131925421731 + +Cd GTH-PBE-q20 GTH-GGA-q20 + 4 6 10 0 + 0.40075557811931 3 23.98222918348076 -4.19516831190092 0.00090956956100 + 3 + 0.32288091236491 2 0.75279445384681 4.28491019887773 + -5.77391164670396 + 0.40865422778661 2 -0.19422804072575 -0.61441735618862 + 0.65274423020079 + 0.45560804396715 2 1.75138748768744 -3.09368793134230 + 3.50831229230002 + +In GTH-PBE-q3 GTH-GGA-q3 + 2 1 0 0 + 0.60961243200104 1 5.14227227954371 + 3 + 0.68425634832111 3 0.56242036705975 0.99900267728503 -0.48094072553461 + -2.07202547430190 1.24178182590083 + -0.98562575212269 + 0.76176138769862 2 0.10577721864609 0.42328557626182 + -0.50097734216079 + 1.15172866322380 1 0.11436112400527 + +In GTH-PBE-q13 GTH-GGA-q13 + 2 1 10 0 + 0.52993354955541 1 3.32488065782955 + 3 + 0.47949939313569 3 11.16240272580300 -6.57350900749623 1.50686364061574 + 10.93795866406970 -3.89070374273433 + 3.08815175143900 + 0.56993704255735 2 4.70112873862856 -2.21706225946605 + 2.62400751172658 + 0.37706850008770 2 -4.00228599062278 -0.84012847449648 + 0.95261161779647 + +In GTH-PBE-q21 GTH-GGA-q21 + 4 7 10 0 + 0.39618094949916 3 24.12916240883844 -4.27742952611917 -0.06847744668180 + 3 + 0.31944946499825 2 0.69080093529881 4.28491170705018 + -5.73638816884464 + 0.39748262110127 2 -0.16325670394477 -0.61441751335020 + 0.65695734396749 + 0.45470078182874 2 1.75102591158690 -3.09368865011031 + 3.55965460909847 + +Sn GTH-PBE-q4 GTH-GGA-q4 + 2 2 0 0 + 0.60500000000003 1 6.27442191905600 + 3 + 0.56643732000000 3 1.57164411773465 1.47004117833081 -1.17857665077102 + -3.81477012999935 3.04307192999850 + -2.41536346999667 + 0.64205896910888 2 0.52689769000000 0.40325781074377 + -0.47714106999951 + 0.99094149595510 1 0.19914139000045 + +Sn GTH-PBE-q14 GTH-GGA-q14 + 2 2 10 0 + 0.51502107708476 1 3.16670648165947 + 3 + 0.47772368651705 3 11.00421227767944 -6.57350689046123 1.50686436284660 + 10.72002381055840 -3.89070823290583 + 3.01437531961040 + 0.55859231915375 2 4.63978965857727 -2.21706832399865 + 2.57356613175348 + 0.37304414840032 2 -3.91810285452784 -0.84012793335581 + 0.95326188834208 + +Sn GTH-PBE-q22 GTH-GGA-q22 + 4 8 10 0 + 0.39149723398915 3 24.08309675776378 -4.55330180950720 -0.08561602975625 + 3 + 0.31964947423292 2 0.70666194302869 4.28491004849059 + -5.74532867948864 + 0.38542059707297 2 -0.13621592074297 -0.61441715308060 + 0.66342208232371 + 0.45367156713481 2 1.75377326538359 -3.09368801902467 + 3.58774275085343 + +Sb GTH-PBE-q5 GTH-GGA-q5 + 2 3 0 0 + 0.58999979470812 1 7.93902140221844 + 3 + 0.55613638191086 3 1.43085258971511 1.26142607952191 -0.92323354402344 + -3.13013426699289 2.38377814897866 + -1.89206627373718 + 0.62283165585799 2 0.56147246674331 0.30484495316684 + -0.36070008513226 + 0.88948669176976 1 0.27086902636039 + +Sb GTH-PBE-q15 GTH-GGA-q15 + 2 3 10 0 + 0.50105990573830 1 3.38639852426743 + 3 + 0.47521840765032 3 11.19253484122695 -6.57350322380765 1.50686339282902 + 10.70034915728365 -3.89070937716313 + 2.83727579315094 + 0.53971785487079 2 4.66098042758325 -2.21706755096867 + 2.58544306211700 + 0.37635769461183 2 -3.79372158661149 -0.84012857159923 + 0.95119868193459 + +Sb GTH-PBE-q23 GTH-GGA-q23 + 4 9 10 0 + 0.38550183512675 3 24.08740696291700 -4.50430538477145 -0.14955532413741 + 3 + 0.32445790668912 2 0.65442051961136 4.28491200272685 + -5.81407209766335 + 0.38236407682531 2 -0.16702894694908 -0.61441768971862 + 0.71727144410281 + 0.44875824477378 2 1.76881450253706 -3.09368862576718 + 3.57329322831823 + +Te GTH-PBE-q6 GTH-GGA-q6 + 2 4 0 0 + 0.57499960827078 1 8.72368706012866 + 3 + 0.57492341611401 3 1.40181563132861 0.97877816269170 -0.48630683205186 + -2.05456930974358 1.25563630639667 + -0.99662898245875 + 0.58988946210054 2 0.76479340065912 0.32398561529281 + -0.38334828055411 + 0.81339084269600 1 0.34486817810557 + +Te GTH-PBE-q16 GTH-GGA-q16 + 2 4 10 0 + 0.50002760864247 1 3.77088955967699 + 3 + 0.47037849645565 3 11.00838142929151 -6.57351685804866 1.50687055464522 + 10.69363612733004 -3.89070860864174 + 2.67189462259441 + 0.51929266661508 2 4.57799170460327 -2.21706675404359 + 2.59620198139812 + 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-1.63533996181386 + +Os GTH-PBE-q16 GTH-GGA-q16 + 4 6 6 0 + 0.52039846769278 2 13.45877358523923 -2.23090394813020 + 3 + 0.39094945565261 3 -3.26632823361263 2.36003424177637 3.61101659954542 + 2.82667602919905 -9.32361914522384 + 7.40035576066489 + 0.34638466882807 2 -6.89299816449322 7.52931888990526 + -8.90168388446201 + 0.39286112196292 2 -0.94268217258375 -1.08157041201650 + 1.22704304876132 + +Ir GTH-PBE-q9 GTH-GGA-q9 + 2 0 7 0 + 0.64350111133947 1 10.74838559388928 + 3 + 0.51611165319984 2 2.51779480521981 -1.08870834647691 + 3.04259130975109 + 0.69101139148473 2 0.46227403019371 -0.55142195849762 + 1.33764341539171 + 0.46892815720435 2 -4.54556988538067 0.72115637112519 + -1.67538502587016 + +Ir GTH-PBE-q17 GTH-GGA-q17 + 4 6 7 0 + 0.51061140836480 2 13.41757109970722 -2.33843822555249 + 3 + 0.38849849487784 3 -2.52569836292839 1.05517486211889 4.67506882054885 + 6.24179885908026 -12.07095778587441 + 9.58005666446976 + 0.33969526297806 2 -6.52123539987241 7.35318507764368 + -8.70023331878484 + 0.37884277633614 2 -0.85596319997352 -1.17534828590223 + 1.33284421249476 + +Pt GTH-PBE-q10 GTH-GGA-q10 + 1 0 9 0 + 0.61826692366515 1 11.04790568969806 + 3 + 0.53124478592822 2 2.44773467176559 -1.02259795550098 + 2.68239816319134 + 0.66419523332931 2 0.40840114588143 -0.69557682598414 + 1.64771490278013 + 0.45027711751471 2 -4.55193677928683 0.92707007521914 + -2.09665983696674 + +Pt GTH-PBE-q18 GTH-GGA-q18 + 3 6 9 0 + 0.50023834323855 2 8.80761682949933 -0.29224695728328 + 3 + 0.29800450113165 3 -5.96986332819754 24.21289965999992 -13.78967804212236 + -53.68763413000000 35.60479890000057 + -28.26151565156513 + 0.36058361183697 3 -6.67487820215815 7.17066020916068 0.76690369999558 + -7.20698813982077 -1.81482537999368 + 1.29035948697583 + 0.34053295964396 2 -8.58990455000000 9.41012199999454 + -10.68007537015553 + +Au GTH-PBE-q1 GTH-GGA-q1 + 1 0 0 0 + 0.65012962406511 2 -1.93433361303712 -1.76301507822439 + 2 + 0.91899990197208 3 1.53884703597749 0.18154008148751 -0.19322359881314 + -0.39867555779933 0.49893059659266 + -0.80160419188383 + 1.15961099620762 3 0.47119620767425 0.27510634936960 -0.06250902847804 + -0.49750710168458 0.14763684068549 + -0.25336590837855 + +Au GTH-PBE-q11 GTH-GGA-q11 + 1 0 10 0 + 0.59065486855475 1 11.69462234827740 + 3 + 0.52138453813799 2 2.71159081846225 -1.04613450095615 + 2.89865600996397 + 0.63316930086754 2 0.42933680608307 -0.86956740369951 + 2.07628710648111 + 0.43686196135570 2 -4.71920045748088 0.72777076344627 + -1.72305655837391 + +Au GTH-PBE-q19 GTH-GGA-q19 + 3 6 10 0 + 0.48472320495851 2 7.99131735166475 0.40089668184795 + 3 + 0.29217652506696 3 -5.98573427013047 26.10502302005334 -15.17622051290466 + -58.38550875191492 39.18482985619110 + -31.10326112195930 + 0.36185975995283 3 -5.87457506659536 4.73144490083833 2.92710627135590 + -0.72517774891052 -6.92679630468182 + 4.90302753826367 + 0.34626721277099 2 -8.80479836768511 9.49191508268646 + -10.76246780190128 + +Hg GTH-PBE-q2 GTH-GGA-q2 + 2 0 0 0 + 0.64041056392485 1 -3.29822541323821 + 3 + 0.81220444266270 3 1.79174537464775 0.18053038860515 -0.19516598520092 + -0.47577137986105 0.50391628907100 + -0.76185952636827 + 1.05579685305736 2 0.48297040300014 0.22464144162793 + -0.50853965783736 + 1.10176712679387 1 0.19113570333873 + +Hg GTH-PBE-q12 GTH-GGA-q12 + 2 0 10 0 + 0.57002208444097 1 8.47949827849970 + 3 + 0.53001253551471 2 7.39361296292855 -2.96994050875310 + 3.84452565363734 + 0.63556842061258 2 3.55852581957466 -1.72287674636409 + 2.03865553622616 + 0.40797682821211 2 -8.61399795608438 5.00756086961398 + -5.67812785837039 + +Hg GTH-PBE-q20 GTH-GGA-q20 + 4 6 10 0 + 0.49249475825194 2 7.12907266070063 0.46435797886385 + 3 + 0.29395003491232 3 -5.72904074911577 26.10501825625909 -15.17621380287809 + -58.37695815087706 39.18481671900480 + -31.30486077045057 + 0.36492399354116 3 -5.89585888145087 4.73148318335506 2.92707934980281 + -0.72219795077228 -6.92678065319000 + 4.86176744159500 + 0.35239179600413 2 -8.72559651593240 9.49191369982618 + -10.76225726197094 + +Tl GTH-PBE-q3 GTH-GGA-q3 + 2 1 0 0 + 0.62718736424795 1 -1.22805508833547 + 3 + 0.75425166757617 3 1.89171263023460 0.11761517806315 -0.19062738997565 + -0.28331837518376 0.49219655005255 + -0.75278269962687 + 0.90678602221629 2 0.75994146392826 0.24793468534072 + -0.54082153653892 + 1.06218628668151 1 0.33592867722347 + +Tl GTH-PBE-q13 GTH-GGA-q13 + 2 1 10 0 + 0.54999550045939 1 12.29118074476246 + 3 + 0.51284858606285 2 7.19025401817334 -2.86301028175940 + 3.70720598247492 + 0.57715753247504 2 4.75103861165314 -3.67332525750975 + 4.34635472033365 + 0.39327790343274 2 -11.01269475661979 6.42159210528649 + -7.28142395497986 + +Tl GTH-PBE-q21 GTH-GGA-q21 + 4 7 10 0 + 0.48271243137487 2 7.15872500172547 0.45867471608462 + 3 + 0.28947307434305 3 -5.74646118756761 26.10502884722757 -15.17622268532535 + -58.38117876119384 39.18480947038177 + -31.30682912627588 + 0.37077959502267 3 -5.91046361076375 4.73149445087162 2.92706617638444 + -0.68976535568342 -6.92676920045836 + 4.86982565206428 + 0.34720090409639 2 -8.73125571421580 9.49190847858756 + -10.80032147616671 + +Pb GTH-PBE-q4 GTH-GGA-q4 + 2 2 0 0 + 0.63317721197332 1 0.78054114137266 + 3 + 0.71106631029872 3 1.98843169841181 0.06388669950676 -0.19665749366026 + -0.14892236105655 0.50776961865513 + -0.77933946955902 + 0.85316106257631 2 0.89850135178426 0.22860194328578 + -0.50401253719938 + 0.97202986330242 1 0.47585933693281 + +Pb GTH-PBE-q14 GTH-GGA-q14 + 2 2 10 0 + 0.53040428236053 1 12.56131650311111 + 3 + 0.49568475067495 2 8.43482906482112 -3.44005615312221 + 4.44343457830040 + 0.56816450205064 2 4.99578873769302 -2.89639919231617 + 3.43472860593276 + 0.40423957915412 2 -6.82458220281368 1.83782673302281 + -2.08421366808718 + +Pb GTH-PBE-q22 GTH-GGA-q22 + 4 8 10 0 + 0.47430925918470 2 7.17635132812430 0.46287266598171 + 3 + 0.28750176806965 3 -5.76597465761726 26.10502295182793 -15.17620973158241 + -58.38166541151799 39.18480620668290 + -31.34568764605958 + 0.37089576405178 3 -5.91116995413923 4.73149188860750 2.92706825994297 + -0.70009404822693 -6.92676802566705 + 4.88298158561891 + 0.34738131718917 2 -8.72217878012541 9.49191131836268 + -10.79336011418028 + +Bi GTH-PBE-q5 GTH-GGA-q5 + 2 3 0 0 + 0.61736905464622 1 6.71199917769009 + 3 + 0.67890038254930 3 1.37759219138783 0.19895422872228 -0.11491882888985 + -0.49270281735523 0.29671890363934 + -0.46103006555318 + 0.80532684035722 2 0.67940706072334 0.17027045767487 + -0.37504466752136 + 0.93474620450667 1 0.39652821525100 + +Bi GTH-PBE-q15 GTH-GGA-q15 + 2 3 10 0 + 0.50967088015777 1 13.40016204608675 + 3 + 0.48113735341269 2 9.54207606475169 -3.94511460416083 + 5.09217800258179 + 0.54875271179780 2 5.63192667133137 -3.17713966257880 + 3.75749340359460 + 0.39734963788413 2 -6.03362039427492 0.92523549757308 + -1.04863239661179 + +Bi GTH-PBE-q23 GTH-GGA-q23 + 4 9 10 0 + 0.46518529939811 2 7.16291319644411 0.45503930789423 + 3 + 0.28535784751861 3 -5.76249255543382 26.10501761356083 -15.17620866096991 + -58.39055545037753 39.18480694235685 + -31.36054775254877 + 0.37292023073189 3 -5.89674097890689 4.73149195995497 2.92707002106531 + -0.69614846402099 -6.92677426136704 + 4.88265867647788 + 0.35098331440250 2 -8.70169646125427 9.49191211399932 + -10.77882706019789 + +Po GTH-PBE-q6 GTH-GGA-q6 + 2 4 0 0 + 0.59217016730606 1 8.13704931131590 + 3 + 0.80444131055489 3 0.32637368116881 0.10539948857431 0.52809473562354 + 0.72287184614558 -1.36353411661414 + 1.08205382750946 + 0.81671655438584 2 0.15719244102117 0.37530255370872 + -0.44445995988105 + 0.89008358737875 1 0.45789763178724 + +Po GTH-PBE-q16 GTH-GGA-q16 + 2 4 10 0 + 0.49899705949721 3 13.05916067283894 0.33053911454575 -0.10371580887625 + 3 + 0.47888563539601 2 9.34634521510137 -3.94511964425374 + 5.12202821217828 + 0.54120986983498 2 5.73354538220681 -3.17707836973151 + 3.73350506262814 + 0.38432419523256 2 -6.11124463594520 0.92523265355840 + -1.05651348084201 + +Po GTH-PBE-q24 GTH-GGA-q24 + 4 10 10 0 + 0.45445706954816 2 7.27908946809391 0.28509612506245 + 3 + 0.28274478055545 3 -5.83366806899775 26.10502253881996 -15.17621000744003 + -58.39222164856734 39.18480660633013 + -31.36157761734535 + 0.36975533772149 3 -5.84249222395674 4.73149002436867 2.92707182792688 + -0.69701754995282 -6.92677369988906 + 4.86557050135280 + 0.34969811806138 2 -8.78053617702601 9.49191248344017 + -10.77053266018237 + +At GTH-PBE-q7 GTH-GGA-q7 + 2 5 0 0 + 0.57989357524317 1 14.20632541059481 + 3 + 0.66675653736708 3 -0.37880997743481 0.66112652290319 0.27884894390549 + -0.40003332139879 -0.71998576260609 + 0.57149689364016 + 0.65204262719196 2 0.25551508341253 0.32622840672289 + -0.38704123227337 + 0.85407429368808 1 0.45049925686367 + +At GTH-PBE-q17 GTH-GGA-q17 + 2 5 10 0 + 0.49942615815914 3 13.06359645539277 0.35999660900018 -0.09861774795903 + 3 + 0.46497976497735 2 9.33682342433556 -3.94511920634005 + 5.11899228059897 + 0.52558004917348 2 5.77050916853651 -3.17707685071399 + 3.75325345643645 + 0.38801205499925 2 -6.13324160035664 0.92523278651548 + -1.05168692814539 + +At GTH-PBE-q25 GTH-GGA-q25 + 4 11 10 0 + 0.44628607217018 2 7.28381677257663 0.23054502576920 + 3 + 0.27885912219428 3 -5.88154595183123 26.10502820210140 -15.17621756920536 + -58.39108854365154 39.18481106857567 + -31.49516412849314 + 0.36895218892197 3 -5.88798166402627 4.73149193196076 2.92707126183301 + -0.69886547788470 -6.92677690607329 + 4.80037466496986 + 0.35582491410128 2 -8.77335019113566 9.49191220231676 + -10.87678952415820 + +Rn GTH-PBE-q8 GTH-GGA-q8 + 2 6 0 0 + 0.56976147373000 1 16.19009439432345 + 3 + 0.63514392700915 3 -0.58189191375165 0.80312813544374 0.29738582062557 + -0.55309026994603 -0.76784718792168 + 0.60945600102367 + 0.64730208494156 2 0.15828567264304 0.30517346268024 + -0.36280933601011 + 0.80549395111977 1 0.51078708742816 + +Rn GTH-PBE-q18 GTH-GGA-q18 + 2 6 10 0 + 0.50577369723434 3 13.13085737454647 0.17307162418017 -0.22242325100291 + 3 + 0.46680641972495 2 9.39584597068366 -3.94512009169294 + 5.00271462153630 + 0.52555845832778 2 5.76700286138708 -3.17707721200812 + 3.69095778067359 + 0.38770671830034 2 -6.04155087007128 0.92523282986732 + -1.05674609415632 + +Rn GTH-PBE-q26 GTH-GGA-q26 + 4 12 10 0 + 0.43317072330926 2 7.25230000473133 0.21355525146461 + 3 + 0.27436800272130 3 -5.83829569280137 26.10503886915613 -15.17622132681492 + -58.40264870561197 39.18481759031067 + -31.54840710226699 + 0.36959963812269 3 -5.78957532659083 4.73149309369972 2.92707099836466 + -0.71438751753869 -6.92677763758236 + 4.68221475360108 + 0.36677947247538 2 -8.78439030234630 9.49191231376359 + -10.98665293099919 + + + +################################################################################ +# +# GTH Pseudopotentials optimized for SCAN +# +# &METHOD +# METHOD_TYPE KOHN-SHAM +# RELATIVISTIC DKH(3) +# &XC +# &XC_FUNCTIONAL +# &LIBXC +# FUNCTIONAL MGGA_X_SCAN +# &END LIBXC +# &LIBXC +# FUNCTIONAL MGGA_C_SCAN +# &END LIBXC +# &END XC_FUNCTIONAL +# &END XC +# &END METHOD +# +# &POTENTIAL +# CONFINEMENT_TYPE BARRIER +# CONFINEMENT 200. 4.0 12.0 +# &END POTENTIAL +# +# &POWELL +# WEIGHT_PSIR0 0.0 +# TARGET_POT_SEMICORE [eV] 0.003000 +# TARGET_POT_VALENCE [eV] 0.000300 +# TARGET_POT_VIRTUAL [eV] 0.003000 +# &END +# +# Pseudopotential form +# +# Atom Zcore Zval NC NPS NPP NPD NPF +# 1 H 0 1 2 0 0 0 0 +# 2 He 0 2 2 0 0 0 0 +# 3 Li 2 1 2 1 1 0 0 +# 0 3 4 0 0 0 0 +# 4 Be 2 2 2 1 1 0 0 +# 0 4 4 0 0 0 0 +# 5 B 2 3 2 1 0 0 0 +# 6 C 2 4 2 1 0 0 0 +# 7 N 2 5 2 1 0 0 0 +# 8 O 2 6 2 1 0 0 0 +# 9 F 2 7 2 1 0 0 0 +# 10 Ne 2 8 3 2 1 0 0 +# 11 Na 10 1 1 2 1 0 0 +# 2 9 3 1 1 0 0 +# 12 Mg 10 2 1 2 1 0 0 +# 2 10 3 1 1 0 0 +# 13 Al 10 3 1 2 1 0 0 +# 14 Si 10 4 1 2 1 0 0 +# 15 P 10 5 1 2 1 0 0 +# 16 S 10 6 1 2 1 0 0 +# 17 Cl 10 7 1 2 1 0 0 +# 18 Ar 10 8 1 2 1 0 0 +# 19 K 18 1 1 3 2 1 0 +# 10 9 3 2 2 0 0 +# 20 Ca 18 2 1 3 2 1 0 +# 10 10 2 2 2 1 0 +# 21 Sc 18 3 1 3 2 1 0 +# 10 11 2 2 2 1 0 +# 22 Ti 18 4 0 3 2 1 0 +# 10 12 2 2 2 1 0 +# 23 V 18 5 0 3 2 1 0 +# 10 13 2 2 2 1 0 +# 24 Cr 18 6 0 3 2 1 0 +# 10 14 2 2 2 1 0 +# 25 Mn 18 7 0 3 2 1 0 +# 10 15 2 2 2 1 0 +# 26 Fe 18 8 1 3 2 1 0 +# 10 16 2 2 2 1 0 +# 27 Co 18 9 1 3 2 1 0 +# 10 17 2 2 2 1 0 +# 28 Ni 18 10 1 3 2 1 0 +# 10 18 2 2 2 1 0 +# 29 Cu 28 1 1 3 2 1 0 +# 18 11 0 3 2 1 0 +# 10 19 2 2 2 1 0 +# 30 Zn 28 2 1 3 2 1 0 +# 18 12 0 3 2 1 0 +# 10 20 2 2 2 1 0 +# 31 Ga 28 3 0 3 2 1 0 +# 18 13 2 3 2 1 0 +# 10 21 3 2 2 1 0 +# 32 Ge 28 4 0 3 2 1 0 +# 18 14 0 3 2 1 0 +# 10 22 2 2 2 1 0 +# 33 As 28 5 0 3 2 1 0 +# 18 15 0 3 2 1 0 +# 10 23 2 2 2 1 0 +# 34 Se 28 6 2 3 2 1 0 +# 18 16 0 3 2 1 0 +# 10 24 2 2 2 1 0 +# 35 Br 28 7 1 3 2 1 0 +# 18 17 0 3 2 1 0 +# 10 25 2 2 2 1 0 +# 36 Kr 28 8 0 3 2 1 0 +# 18 18 1 3 2 1 0 +# 10 26 2 2 2 1 0 +# 37 Rb 36 1 2 3 2 1 0 +# 28 9 2 2 2 1 0 +# 38 Sr 36 2 2 3 2 1 0 +# 28 10 2 2 2 1 0 +# 39 Y 36 3 2 3 2 2 0 +# 28 11 3 2 2 2 0 +# 40 Zr 36 4 2 3 2 2 0 +# 28 12 3 2 2 2 0 +# 41 Nb 36 5 2 2 2 2 0 +# 28 13 2 2 2 2 0 +# 42 Mo 36 6 2 2 2 2 0 +# 28 14 2 2 2 2 0 +# 43 Tc 36 7 2 2 2 2 0 +# 28 15 2 2 2 2 0 +# 44 Ru 36 8 1 2 2 2 0 +# 28 16 2 2 2 2 0 +# 45 Rh 36 9 1 2 2 2 0 +# 28 17 2 2 2 2 0 +# 46 Pd 36 10 1 2 2 2 0 +# 28 18 2 2 2 2 0 +# 47 Ag 46 1 1 3 2 1 0 +# 36 11 1 3 2 2 0 +# 28 19 3 2 2 2 0 +# 48 Cd 46 2 1 3 2 1 0 +# 36 12 1 3 2 2 0 +# 28 20 3 2 2 2 0 +# 49 In 46 3 1 3 2 1 0 +# 36 13 1 3 2 2 0 +# 28 21 3 2 2 2 0 +# 50 Sn 46 4 1 3 2 1 0 +# 36 14 1 3 2 2 0 +# 28 22 3 2 2 2 0 +# 51 Sb 46 5 1 3 2 1 0 +# 36 15 1 3 2 2 0 +# 28 23 3 2 2 2 0 +# 52 Te 46 6 1 3 2 1 0 +# 36 16 1 3 2 2 0 +# 28 24 3 2 2 2 0 +# 53 I 46 7 1 3 2 1 0 +# 36 17 1 3 2 2 0 +# 28 25 3 2 2 2 0 +# 54 Xe 46 8 1 3 2 1 0 +# 36 18 1 3 2 2 0 +# 28 26 3 2 2 2 0 +# 55 Cs 54 1 0 3 2 1 0 +# 46 9 2 2 2 1 1 +# 56 Ba 54 2 1 3 2 1 0 +# 46 10 3 2 2 1 1 +# 57 La 54 3 +# 46 11 3 2 3 1 1 +# 28 29 +# 58 Ce 54 4 +# 46 12 2 2 2 1 1 +# 28 30 2 2 3 1 1 +# 59 Pr 54 5 +# 46 13 2 2 2 1 1 +# 28 31 +# 60 Nd 54 6 +# 46 14 2 2 2 1 1 +# 28 32 +# 61 Pm 54 7 +# 46 15 2 2 2 1 1 +# 28 33 +# 62 Sm 54 8 +# 46 16 2 2 2 1 1 +# 28 34 +# 63 Eu 54 9 +# 46 17 2 2 2 1 1 +# 28 35 +# 64 Gd 54 10 +# 46 18 2 2 2 1 1 +# 28 36 +# 65 Tb 54 11 +# 46 19 2 2 2 1 1 +# 28 37 +# 66 Dy 54 12 +# 46 20 2 2 2 1 1 +# 28 38 +# 67 Ho 54 13 +# 46 21 2 2 2 1 1 +# 28 39 +# 68 Er 54 14 +# 46 22 2 2 2 1 1 +# 28 40 +# 69 Tm 54 15 +# 46 23 2 2 2 1 1 +# 28 41 +# 70 Yb 54 16 +# 46 24 2 2 2 1 1 +# 28 42 +# 71 Lu 54 17 +# 46 25 2 2 2 1 1 +# 28 43 +# 72 Hf 68 4 +# 60 12 2 3 2 2 0 +# 73 Ta 68 5 1 2 2 2 0 +# 60 13 2 3 2 2 0 +# 74 W 68 6 1 2 2 2 0 +# 60 14 2 3 2 2 0 +# 75 Re 68 7 1 2 2 2 0 +# 60 15 2 3 2 2 0 +# 76 Os 68 8 1 2 2 2 0 +# 60 16 2 3 2 2 0 +# 77 Ir 68 9 1 2 2 2 0 +# 60 17 2 3 2 2 0 +# 78 Pt 68 10 1 2 2 2 0 +# 60 18 2 3 2 2 0 +# 79 Au 78 1 2 3 3 0 0 +# 68 11 1 2 2 2 0 +# 60 19 2 3 3 2 0 +# 80 Hg 78 2 1 3 2 1 0 +# 68 12 1 2 2 2 0 +# 60 20 2 3 3 2 0 +# 81 Tl 78 3 1 3 2 1 0 +# 68 13 1 2 2 2 0 +# 60 21 2 3 3 2 0 +# 82 Pb 78 4 1 3 2 1 0 +# 68 14 2 2 2 2 0 +# 60 22 2 3 3 2 0 +# 83 Bi 78 5 1 3 2 1 0 +# 68 15 3 2 2 2 0 +# 60 23 2 3 3 2 0 +# 84 Po 78 6 2 3 2 1 0 +# 68 16 3 2 2 2 0 +# 60 24 2 3 3 2 0 +# 85 At 78 7 1 3 2 1 0 +# 68 17 3 2 2 2 0 +# 60 25 2 3 3 2 0 +# 86 Rn 78 8 1 3 2 1 0 +# 68 18 3 2 2 2 0 +# 60 26 2 3 3 2 0 +# +# +# Current maximal deviations [eV] +# +# Atom Q SC VA U1 +# 1 H 1 == -0.000241 -0.000069 ***** +# 0.000810 +# 2 He 2 == 0.000155 0.001342 ***** +# 0.002974 +# 3 Li 1 == 0.000318 -0.016114 ***** +# -0.002940 +# 0.000202 +# 3 Li 3 -0.002979 0.000298 0.000270 ***** +# 0.000220 +# -0.000144 +# 4 Be 2 == -0.000300 -0.003018 ***** +# -0.003005 +# 0.000292 +# 4 Be 4 -0.003002 -0.000301 -0.000394 ***** +# 0.003065 +# -0.000605 +# 5 B 3 == -0.000295 -0.002575 ***** +# -0.000297 0.000654 +# 0.000111 +# 6 C 4 == -0.000300 -0.001114 ***** +# -0.000301 0.000814 +# -0.000378 +# 7 N 5 == -0.000301 -0.001321 ***** +# -0.000301 0.000538 +# -0.000248 +# 8 O 6 == -0.000026 -0.001077 ***** +# -0.000054 0.001208 +# -0.001017 +# 9 F 7 == -0.000299 -0.001375 ***** +# -0.000300 0.001501 +# -0.000969 +# 10 Ne 8 == 0.000303 -0.001133 ***** +# 0.000329 0.000955 +# -0.000086 +# 11 Na 1 == -0.000221 -0.022713 **** +# -0.002954 +# -0.018215 +# 11 Na 9 -0.003029 0.000304 0.000178 **** +# 0.002549 -0.000713 +# -0.000079 +# 12 Mg 2 == 0.000408 -0.049345 **** +# 0.002879 +# 0.030718 +# 12 Mg 10 -0.003003 0.000300 -0.000024 **** +# -0.003002 -0.001597 +# 0.000043 +# 13 Al 3 == 0.000358 -0.017587 ** +# 0.000369 -0.011427 +# 0.019441 +# 14 Si 4 == 0.000306 -0.010526 ** +# 0.000308 -0.005199 +# 0.016320 +# 15 P 5 == 0.000311 -0.007744 ** +# 0.000322 -0.002519 +# 0.012730 +# 16 S 6 == 0.000305 -0.009646 **** +# 0.000314 -0.003181 +# 0.013003 +# 17 Cl 7 == 0.000301 -0.008488 **** +# 0.000309 -0.002553 +# 0.010272 +# 18 Ar 8 == 0.000299 -0.008582 **** +# -0.000148 -0.001779 +# 0.004051 +# 19 K 1 NA +# 19 K 9 -0.004648 0.000560 -0.003813 **** +# 0.005287 -0.003141 +# 0.028504 +# 20 Ca 2 NA +# 20 Ca 10 -0.003083 -0.000113 -0.005997 * +# 0.003119 -0.008172 +# -0.002431 +# 21 Sc 3 == 0.000114 0.016012 * +# -0.000328 0.003415 +# 0.031334 +# 21 Sc 11 0.005769 -0.000566 -0.008412 * +# 0.002605 -0.000335 0.007097 +# 0.005561 +# 22 Ti 4 == 0.000274 0.022676 * +# -0.000313 -0.002730 +# 0.031473 +# 22 Ti 12 0.008213 -0.000808 -0.007436 * +# -0.005302 -0.000386 0.029572 +# 0.006657 +# 23 V 5 == 0.000597 0.015835 * +# 0.000422 0.002322 +# 0.042024 +# 23 V 13 0.006049 -0.000638 -0.013587 * +# -0.003917 -0.000366 0.042534 +# 0.004762 +# 24 Cr 6 == -0.000438 -0.017935 * +# -0.000304 0.003201 +# 0.038235 +# 24 Cr 14 -0.006598 0.001188 -0.046282 * +# -0.003454 -0.000369 0.087511 +# -0.020527 +# 25 Mn 7 == 0.000452 0.035471 * +# 0.000346 0.009192 +# 0.015728 +# 25 Mn 15 -0.005327 0.000904 -0.022427 * +# 0.003634 0.000352 0.047586 +# -0.003925 +# 26 Fe 8 == 0.000207 0.039742 * +# 0.000574 -0.002104 +# 0.046699 +# 26 Fe 16 -0.004607 0.000584 -0.000671 * +# 0.003548 0.000367 0.001567 +# 0.011377 +# 27 Co 9 == 0.000098 0.014425 * +# 0.000312 -0.002426 +# -0.014333 +# 27 Co 17 0.005207 -0.000540 -0.003541 * +# -0.004239 -0.000312 0.014069 +# 0.012896 +# 28 Ni 10 == -0.000349 -0.011016 * +# -0.000328 -0.002870 +# -0.015897 +# 28 Ni 18 0.007761 -0.000855 0.004541 * +# -0.003398 -0.000380 -0.007426 +# 0.023644 +# 29 Cu 1 NA +# 29 Cu 11 == -0.000351 -0.011705 * +# 0.000322 0.002812 +# 0.037166 +# 29 Cu 19 -0.006719 0.000842 -0.002447 * +# 0.004300 0.000437 -0.007676 +# 0.013464 +# 30 Zn 2 NA +# 30 Zn 12 == -0.000306 -0.002338 * +# 0.000318 -0.000501 +# 0.035393 +# 30 Zn 20 -0.003582 0.000537 0.005855 * +# 0.003053 0.000362 0.032965 +# 0.007520 +# 31 Ga 3 == -0.000295 0.156218 * +# 0.000537 0.005298 +# 0.003120 +# 31 Ga 13 -0.003571 -0.000266 0.003175 * +# 0.000064 -0.006868 +# 0.020543 +# 31 Ga 21 0.003937 -0.000429 -0.013320 * +# 0.003188 -0.000627 0.002913 +# -0.002508 +# 32 Ge 4 == -0.000216 0.037599 * +# 0.000369 -0.005467 +# 0.003007 +# 32 Ge 14 0.005008 0.000384 -0.018815 * +# 0.000705 -0.023455 +# 0.050315 +# 32 Ge 22 0.004093 -0.000431 -0.017758 * +# 0.002960 -0.000803 -0.000792 +# 0.009588 +# 33 As 5 == 0.000331 -0.000776 * +# 0.000407 -0.007792 +# 0.008392 +# 33 As 15 -0.002445 -0.000257 -0.011316 * +# -0.000062 -0.027110 +# 0.086083 +# 33 As 23 -0.003167 0.000320 -0.025861 * +# 0.003038 0.000098 -0.002079 +# 0.027903 +# 34 Se 6 == 0.000313 -0.011551 * +# 0.000329 -0.004627 +# 0.004309 +# 34 Se 16 0.000462 -0.000268 -0.031954 * +# -0.000344 -0.052724 +# 0.166169 +# 34 Se 24 -0.002956 0.000298 -0.036524 * +# 0.003206 0.000558 -0.002789 +# 0.050988 +# 35 Br 7 == 0.000302 -0.020502 * +# 0.000268 -0.003309 +# 0.002915 +# 35 Br 17 0.002146 0.000357 -0.041204 * +# 0.000501 -0.056611 +# 0.176210 +# 35 Br 25 0.004100 -0.000455 0.082945 * +# 0.004566 -0.001528 -0.004611 +# 0.061016 +# 36 Kr 8 == 0.000301 -0.024566 * +# -0.000141 -0.002972 +# 0.002080 +# 36 Kr 18 0.002643 0.000351 -0.085534 * +# 0.000381 -0.048308 +# 0.148464 +# 36 Kr 26 0.003255 -0.000267 -0.033439 * +# 0.003083 0.000011 -0.021940 +# 0.095599 +# 37 Rb 1 NA +# 37 Rb 9 -0.002796 0.000310 0.000350 +# 0.003959 -0.000148 +# 0.000839 +# 38 Sr 2 NA +# 38 Sr 10 0.003500 -0.000332 -0.002214 +# -0.003058 0.004421 +# -0.002942 +# 39 Y 3 == 0.000422 -0.022169 +# -0.000278 -0.005974 +# 0.054954 +# 39 Y 11 0.007415 -0.000794 -0.008942 +# -0.006462 -0.000434 -0.005290 +# 0.011300 +# 40 Zr 4 == -0.000329 0.031535 +# 0.000313 -0.002989 +# 0.071481 +# 40 Zr 12 -0.007973 0.000900 -0.039266 +# 0.006085 0.000399 0.003422 +# -0.021230 +# 41 Nb 5 == -0.000357 0.056023 +# -0.000017 -0.002569 +# 0.020178 +# 41 Nb 13 -0.004544 0.000756 -0.043174 +# -0.002452 0.000338 0.030977 +# -0.022731 +# 42 Mo 6 == -0.000425 0.059340 +# -0.000387 -0.003010 +# 0.012781 +# 42 Mo 14 0.003656 -0.000354 0.004166 +# -0.004030 -0.000331 0.016407 +# 0.008081 +# 43 Tc 7 == 0.000433 0.024374 +# -0.000264 -0.003010 +# 0.072724 +# 43 Tc 15 0.003242 -0.000187 0.010211 +# -0.003574 -0.000307 0.020341 +# 0.019845 +# 44 Ru 8 == -0.000324 -0.007022 +# -0.000319 -0.002561 +# 0.012558 +# 44 Ru 16 0.001814 -0.000465 0.004923 +# -0.004663 -0.000601 -0.072316 +# -0.015383 +# 45 Rh 9 == -0.000321 -0.004336 +# -0.000321 -0.002886 +# 0.000149 +# 45 Rh 17 0.004962 -0.000103 0.071448 +# -0.005170 -0.000428 0.041037 +# 0.057471 +# 46 Pd 10 == -0.000304 -0.009900 +# -0.000305 -0.002318 +# -0.000906 +# 46 Pd 18 0.002195 0.001148 0.125069 +# -0.005007 -0.000761 0.019401 +# 0.110119 +# 47 Ag 1 NA +# 47 Ag 11 == -0.000125 -0.009478 +# -0.000307 -0.002788 +# 0.000009 +# 47 Ag 19 -0.009958 0.001867 -0.039157 +# -0.004758 -0.000668 0.031908 +# -0.068099 +# 48 Cd 2 NA +# 48 Cd 12 == 0.000670 -0.070092 +# -0.000455 0.003008 +# -0.022520 +# 48 Cd 20 -0.007745 0.001949 -0.173480 +# -0.004920 -0.000987 -0.075297 +# -0.140819 +# 49 In 3 == 0.000338 0.082104 +# 0.000491 -0.008280 +# 0.003091 +# 49 In 13 -0.008880 -0.000403 -0.010167 +# -0.000495 -0.006189 +# 0.016673 +# 49 In 21 0.003537 -0.000353 0.026605 +# -0.001659 -0.000350 0.008795 +# -0.006234 0.042387 +# 50 Sn 4 == -0.000312 0.187722 +# 0.000693 0.036878 +# 0.042425 +# 50 Sn 14 -0.006298 -0.000357 -0.026650 +# -0.000549 -0.035711 +# 0.090804 +# 50 Sn 22 0.005012 -0.000427 -0.006551 +# 0.003032 -0.000501 -0.002403 +# -0.007309 0.051995 +# 51 Sb 5 == -0.000299 0.033998 +# 0.000359 -0.000106 +# 0.006904 +# 51 Sb 15 -0.006019 -0.000369 -0.078455 +# -0.000559 -0.068400 +# 0.164250 +# 51 Sb 23 -0.003231 0.000343 -0.038007 +# -0.003266 0.000479 -0.011682 +# 0.003814 0.076331 +# 52 Te 6 == 0.000312 -0.002244 +# 0.000353 -0.002386 +# 0.007162 +# 52 Te 16 0.000715 -0.000131 -0.094725 +# -0.000566 -0.080940 +# 0.266262 +# 52 Te 24 0.003528 -0.000347 -0.033544 +# 0.005631 -0.000836 -0.012115 +# -0.005068 0.133585 +# 53 I 7 == 0.000297 -0.016389 +# 0.000299 -0.004402 +# 0.002933 +# 53 I 17 -0.001948 -0.000229 -0.131514 +# -0.000254 -0.079284 +# 0.338706 +# 53 I 25 -0.004434 0.000345 -0.040957 +# 0.004225 -0.000226 -0.016092 +# 0.002285 0.180231 +# 54 Xe 8 == 0.000305 -0.028986 +# 0.000246 -0.006293 +# 0.003349 +# 54 Xe 18 0.002796 -0.000264 -0.176826 +# -0.000565 -0.088421 +# 0.413886 +# 54 Xe 26 0.003822 -0.000306 -0.053118 +# 0.004134 -0.000653 -0.014782 +# -0.004088 0.223750 +# 55 Cs 1 NA +# 55 Cs 9 0.007766 -0.000785 -0.004270 +# -0.007182 0.004358 +# -0.002968 +# 56 Ba 2 NA +# 56 Ba 10 -0.003126 0.000335 -0.004356 +# -0.000882 0.008781 +# 0.000580 +# 57 La 3 NA +# 57 La 11 -0.004289 -0.000216 -0.011378 +# 0.005248 -0.000330 -0.036425 +# 0.000113 +# -0.002045 +# 57 La 29 NA +# 58 Ce 4 NA +# 58 Ce 12 -0.000363 -0.000431 -0.010483 +# -0.003843 -0.000345 -0.031742 +# -0.007052 +# 0.017462 +# 58 Ce 30 -0.002957 -0.004674 -0.008319 +# 0.055344 -0.001552 0.007883 +# -0.003852 0.000359 0.006807 +# 0.003950 0.027425 +# 0.016185 +# 59 Pr 5 NA +# 59 Pr 13 -0.004973 0.001134 0.005210 +# 0.008801 0.000403 0.033944 +# 0.005398 +# 0.013001 +# 59 Pr 31 NA +# 60 Nd 6 NA +# 60 Nd 14 -0.003200 0.000445 0.000092 +# 0.003814 0.000312 0.008276 +# 0.007208 +# 0.009062 +# 60 Nd 32 NA +# 61 Pm 7 NA +# 61 Pm 15 -0.003357 0.000462 0.003203 +# 0.004412 0.000325 0.002101 +# 0.002998 +# 0.009481 +# 61 Pm 33 NA +# 62 Sm 8 NA +# 62 Sm 16 -0.003100 0.000402 0.002490 +# 0.004167 0.000309 0.008569 +# -0.004704 +# 0.002967 +# 62 Sm 34 NA +# 63 Eu 9 NA +# 63 Eu 17 -0.003341 0.000527 0.004234 +# 0.005659 0.000316 0.016960 +# 0.005081 +# 0.006236 +# 63 Eu 35 NA +# 64 Gd 10 NA +# 64 Gd 18 -0.003402 0.000402 -0.001461 +# 0.003855 0.000338 0.010252 +# 0.000300 -0.002222 +# 0.004960 +# 64 Gd 36 NA +# 65 Tb 11 NA +# 65 Tb 19 0.003309 -0.000473 -0.002498 +# -0.004273 -0.000312 -0.020465 +# -0.000750 +# -0.003172 +# 65 Tb 37 NA +# 66 Dy 12 NA +# 66 Dy 20 0.003377 -0.000439 -0.002277 +# -0.003785 -0.000309 -0.024839 +# -0.002421 +# 0.004763 +# 66 Dy 38 NA +# 67 Ho 13 NA +# 67 Ho 21 0.003180 -0.000412 -0.002367 +# -0.003746 -0.000307 -0.014571 +# -0.003181 +# 0.003149 +# 67 Ho 39 NA +# 68 Er 14 NA +# 68 Er 22 0.003081 -0.000380 -0.000571 +# -0.003850 -0.000297 -0.010912 +# -0.003185 +# 0.004940 +# 68 Er 40 NA +# 69 Tm 15 NA +# 69 Tm 23 0.003162 -0.000488 -0.004273 +# -0.003413 -0.000309 -0.035576 +# 0.002982 +# 0.004359 +# 69 Tm 41 NA +# 70 Yb 16 NA +# 70 Yb 24 0.003035 -0.000454 -0.016796 +# -0.003958 0.000300 -0.008765 +# -0.004583 +# -0.019249 +# 70 Yb 42 NA +# 71 Lu 17 NA +# 71 Lu 25 -0.003213 0.000609 0.021686 +# 0.007048 0.000523 -0.008370 +# 0.000305 0.013789 +# 0.017491 +# 71 Lu 43 NA +# 72 Hf 4 NA +# 72 Hf 12 -0.004084 0.000798 -0.012292 +# 0.005553 0.000623 0.051417 +# -0.007574 +# 0.007676 +# 73 Ta 5 == 0.000364 -0.050107 +# -0.000321 0.009054 +# -0.033515 +# -0.038775 +# 73 Ta 13 -0.003767 0.000505 -0.010519 +# 0.003225 0.000452 0.053245 +# -0.005796 +# -0.006709 +# 74 W 6 == 0.000609 -0.087726 +# 0.000356 -0.046208 +# -0.025752 +# -0.009194 +# 74 W 14 -0.003012 0.000470 -0.007199 +# 0.003396 0.000438 0.038079 +# -0.004130 +# -0.003505 +# 75 Re 7 == 0.000410 -0.047803 +# -0.000042 0.003322 +# -0.021132 +# -0.009663 +# 75 Re 15 -0.003140 0.000437 -0.001334 +# 0.003133 0.000370 0.033716 +# -0.002256 +# -0.000444 +# 76 Os 8 == 0.000460 -0.020951 +# 0.000365 -0.002028 +# -0.000139 +# 0.016363 +# 76 Os 16 -0.003261 0.000431 0.001362 +# 0.003077 0.000408 0.037686 +# -0.001709 +# -0.000077 +# 77 Ir 9 == 0.000318 -0.015433 +# 0.000308 0.000615 +# -0.000128 +# 0.001964 +# 77 Ir 17 -0.003106 0.000381 0.002366 +# 0.002711 0.000370 0.022085 +# -0.001495 +# -0.000170 +# 78 Pt 10 == -0.000490 0.011829 +# -0.000556 -0.118239 +# 0.005546 +# -0.004873 +# 78 Pt 18 -0.003498 0.000498 0.000863 +# 0.003192 0.000447 0.072276 +# 0.000860 +# 0.000215 +# 79 Au 1 NA +# 79 Au 11 == -0.000374 0.010219 +# -0.000406 -0.063257 +# 0.004619 +# -0.002318 +# 79 Au 19 -0.003951 0.000457 -0.001568 +# 0.003230 0.000395 0.012799 +# -0.001085 +# -0.002592 +# 80 Hg 2 NA +# 80 Hg 12 == -0.000345 -0.014821 +# -0.000339 0.001424 +# -0.003037 +# -0.011868 +# 80 Hg 20 -0.000262 0.000125 -0.019143 +# -0.002690 -0.000336 -0.083504 +# -0.026101 +# -0.030443 +# 81 Tl 3 == -0.000315 -0.003556 +# -0.000336 0.061656 +# 0.010693 +# 0.048110 +# 81 Tl 13 -0.003646 -0.000317 -0.014468 +# -0.000327 -0.004019 +# 0.005234 +# 0.001944 +# 81 Tl 21 -0.003461 0.000348 -0.003208 +# -0.003051 0.000357 0.000393 +# 0.005982 0.003536 +# -0.007637 +# 82 Pb 4 == -0.000277 0.020351 +# 0.000371 -0.002078 +# 0.020046 +# 0.015009 +# 82 Pb 14 -0.003710 -0.000287 -0.031298 +# -0.000379 -0.005714 +# 0.006065 +# 0.005688 +# 82 Pb 22 -0.003182 0.000321 0.018857 +# -0.003027 0.000415 -0.000182 +# 0.003864 0.040354 +# 0.006206 +# 83 Bi 5 == -0.000320 0.242415 +# 0.000741 0.052795 +# 0.011034 +# 0.071453 +# 83 Bi 15 -0.003630 -0.000267 -0.019706 +# -0.000381 -0.001563 +# 0.024925 +# 0.018600 +# 83 Bi 23 -0.003518 0.000356 0.006108 +# -0.003423 0.000706 -0.006851 +# 0.004649 0.076339 +# 0.021604 +# 84 Po 6 == -0.000293 0.121757 +# 0.000547 0.001528 +# 0.003098 +# 0.050426 +# 84 Po 16 0.003332 0.000312 -0.015897 +# 0.000408 -0.017570 +# 0.055363 +# 0.025117 +# 84 Po 24 -0.003156 0.000359 -0.073700 +# -0.001426 0.000436 -0.028889 +# 0.003389 0.077869 +# 0.015019 +# 85 At 7 == 0.000392 0.047910 +# 0.000462 0.001877 +# -0.026466 +# 0.041330 +# 85 At 17 -0.000392 0.000227 -0.020783 +# -0.000248 -0.022704 +# 0.093121 +# 0.030373 +# 85 At 25 0.004252 -0.000310 -0.060846 +# 0.002974 0.000365 -0.033640 +# -0.003232 0.147706 +# 0.032709 +# 86 Rn 8 == -0.000130 0.016157 +# 0.000355 -0.002437 +# 0.009333 +# 0.035505 +# 86 Rn 18 0.004215 0.000091 0.005048 +# 0.000667 -0.042580 +# 0.188426 +# 0.043042 +# 86 Rn 26 0.004009 -0.000317 -0.068071 +# -0.003203 0.000663 -0.062866 +# 0.002702 0.259189 +# 0.051927 +# +######################################################################################## +H GTH-SCAN-q1 GTH-MGGA-q1 + 1 0 0 0 + 0.20056928322660 2 -4.17724313510555 0.72381629178602 + 0 + +He GTH-SCAN-q2 GTH-MGGA-q2 + 2 0 0 0 + 0.20017350382674 2 -9.12390577580226 1.70320762669983 + 0 + +Li GTH-SCAN-q1 GTH-MGGA-q1 + 1 0 0 0 + 0.75541316517943 2 -1.78434791019166 0.28081020955661 + 2 + 0.67657009456191 1 1.78174412727145 + 1.10941125620125 1 -0.01501291675507 + +Li GTH-SCAN-q3 GTH-MGGA-q3 + 3 0 0 0 + 0.40100372328742 4 -14.07817603160402 9.63513634294690 -1.78470166666961 0.08515912392771 + 0 + +Be GTH-SCAN-q2 GTH-MGGA-q2 + 2 0 0 0 + 0.72774017832098 2 -1.99040787442579 0.27906714244527 + 2 + 0.51008573822204 1 3.07328597181280 + 0.78444573123275 1 -0.01313683749087 + +Be GTH-SCAN-q4 GTH-MGGA-q4 + 4 0 0 0 + 0.32524989359550 4 -24.07021624785406 17.27474529197872 -3.33651072453181 0.16581712182931 + 0 + +B GTH-SCAN-q3 GTH-MGGA-q3 + 2 1 0 0 + 0.41080523218985 2 -5.91679458826337 0.86608607806088 + 1 + 0.37321004713631 1 6.27806706752545 + +C GTH-SCAN-q4 GTH-MGGA-q4 + 2 2 0 0 + 0.33502673927296 2 -8.82261584946296 1.29911666155566 + 1 + 0.30379830500542 1 9.62576289910018 + +N GTH-SCAN-q5 GTH-MGGA-q5 + 2 3 0 0 + 0.28477014486140 2 -12.41843452828715 1.85074905967234 + 1 + 0.25627476032102 1 13.64509498339761 + +O GTH-SCAN-q6 GTH-MGGA-q6 + 2 4 0 0 + 0.24033250028114 2 -16.79498564058792 2.45245698380706 + 1 + 0.22149979669698 1 18.44156246860022 + +F GTH-SCAN-q7 GTH-MGGA-q7 + 2 5 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-2.86300848107439 + 3.72135748660613 + 0.57563528795873 2 4.82361522666976 -3.67332297225501 + 4.35864954614356 + 0.39619484798856 2 -11.04770435198376 6.42159205280044 + -7.28147946015640 + +Tl GTH-SCAN-q21 GTH-MGGA-q21 + 4 7 10 0 + 0.48577474664715 2 7.16195935175582 0.46045239517458 + 3 + 0.28680617296362 3 -5.74923356440729 26.10502944981589 -15.17622248524929 + -58.38202448663104 39.18480947038177 + -31.30682912627588 + 0.36999377852693 3 -5.92654492738632 4.73149465906741 2.92706617638444 + -0.69148060165915 -6.92676920045836 + 4.86973765206206 + 0.35116909240335 2 -8.71785708728703 9.49190847858756 + -10.79169298556124 + +Pb GTH-SCAN-q4 GTH-MGGA-q4 + 2 2 0 0 + 0.62970436462638 1 0.78032753890672 + 3 + 0.70088615490685 3 1.98546178459867 0.06388754185254 -0.19665758337124 + -0.17717114528902 0.50776910496294 + -0.77938357556003 + 0.85306861820247 2 0.84169499037606 0.22860125386457 + -0.53267197410140 + 0.97208943197069 1 0.45393583641003 + +Pb GTH-SCAN-q14 GTH-MGGA-q14 + 2 2 10 0 + 0.53229349882102 1 12.54390274012713 + 3 + 0.49575263490205 2 8.44870536419466 -3.44005548289140 + 4.44558137771294 + 0.56847411477508 2 5.01751056279753 -2.89639794602300 + 3.41871035677377 + 0.40713144505339 2 -6.83977685618024 1.83782664650287 + -2.08418768302402 + +Pb GTH-SCAN-q22 GTH-MGGA-q22 + 4 8 10 0 + 0.47772419152531 2 7.17847031512529 0.43721456753758 + 3 + 0.28504749499117 3 -5.76693586855191 26.10502295182792 -15.17620973158239 + -58.36429558239379 39.18480620668289 + -31.34568764605958 + 0.37068551678997 3 -5.91248522148638 4.73149188860753 2.92706825994288 + -0.70216651438546 -6.92676802566709 + 4.88185617930509 + 0.35016313054057 2 -8.71670931826267 9.49191136932848 + -10.78825407237986 + +Bi GTH-SCAN-q5 GTH-MGGA-q5 + 2 3 0 0 + 0.61658158148056 1 6.69269829948320 + 3 + 0.67933897888214 3 1.37752973866769 0.19895478036263 -0.11491931995202 + -0.49284543743024 0.29671926755964 + -0.46133561444781 + 0.80099477375144 2 0.65258496869605 0.17027017977770 + -0.37496256056603 + 0.93476794276112 1 0.27351376564006 + +Bi GTH-SCAN-q15 GTH-MGGA-q15 + 2 3 10 0 + 0.51046421620475 1 13.35919209053236 + 3 + 0.48121968749020 2 9.54905305123498 -3.94511374876850 + 5.09235749630730 + 0.54899204921359 2 5.63666723767337 -3.17713870855936 + 3.75765340538138 + 0.40024508014750 2 -6.02006883784915 0.92523551832644 + -1.04862552806090 + +Bi GTH-SCAN-q23 GTH-MGGA-q23 + 4 9 10 0 + 0.46825351841932 2 7.16605873003218 0.45597207898924 + 3 + 0.28280713485593 3 -5.76672367537778 26.10501761356083 -15.17620866096991 + -58.39055545037753 39.18480694235685 + -31.34247753892185 + 0.37292763838568 3 -5.89674097890689 4.73149195995497 2.92707002106531 + -0.69614846402099 -6.92677426136704 + 4.87859536098374 + 0.35316747458364 2 -8.69889894489767 9.49191211399932 + -10.77882706019789 + +Po GTH-SCAN-q6 GTH-MGGA-q6 + 2 4 0 0 + 0.59169940875014 1 8.12418515354568 + 3 + 0.80444211128777 3 0.32640403260312 0.10539920824264 0.52809490492417 + 0.72286308113169 -1.36353392983982 + 1.08199923466171 + 0.81539884895088 2 0.13566293889939 0.37530257947171 + -0.44453483368310 + 0.88884783465779 1 0.34680926724182 + +Po GTH-SCAN-q16 GTH-MGGA-q16 + 2 4 10 0 + 0.49643263804237 3 12.96214898743087 0.32905385927588 -0.09731553214765 + 3 + 0.47890591841259 2 9.30854311727499 -3.94512029532912 + 5.12246039972576 + 0.54149806373376 2 5.76019608048410 -3.17707758241093 + 3.73500381450121 + 0.38432315211426 2 -6.12255815687768 0.92523270804374 + -1.05895315729582 + +Po GTH-SCAN-q24 GTH-MGGA-q24 + 4 10 10 0 + 0.45902452193682 2 7.28151583026843 0.30540271741063 + 3 + 0.28006888773264 3 -5.90864444592785 26.10502268121570 -15.17621000744003 + -58.39222164856734 39.18480660633013 + -31.36088915599935 + 0.35997066687257 3 -5.84239077242030 4.73149002436867 2.92707182792688 + -0.69701754995282 -6.92677369988906 + 4.85417395877781 + 0.35395553031436 2 -8.78034895300128 9.49191248344017 + -10.77053266018237 + +At GTH-SCAN-q7 GTH-MGGA-q7 + 2 5 0 0 + 0.57899534473983 1 14.19325723523984 + 3 + 0.67320010369725 3 -0.37881330561290 0.66112687009856 0.27884886478596 + -0.38925586076626 -0.71998608990473 + 0.57140511395210 + 0.64869629678852 2 0.24060609164322 0.32622809305145 + -0.39463032697485 + 0.85317690402220 1 0.36323594980322 + +At GTH-SCAN-q17 GTH-MGGA-q17 + 2 5 10 0 + 0.49715083789927 3 13.04653800010554 0.40054019413768 -0.09944752770213 + 3 + 0.46524736823186 2 9.28897731103590 -3.94511904185517 + 5.11923079890579 + 0.52721636708579 2 5.78566940598575 -3.17707664105262 + 3.75555864383432 + 0.38811403720038 2 -6.16917597337991 0.92523269697729 + -1.05615018626422 + +At GTH-SCAN-q25 GTH-MGGA-q25 + 4 11 10 0 + 0.45203352712252 2 7.26997470314906 0.24215553495711 + 3 + 0.27643867537172 3 -5.87326838435054 26.10502820210140 -15.17621756920536 + -58.39108854365154 39.18481146047162 + -31.49587478382336 + 0.36063913127213 3 -5.88798166402627 4.73149193196076 2.92707126183301 + -0.69886547788470 -6.92677690607329 + 4.80649494690296 + 0.35649087203501 2 -8.76010464379653 9.49191220231676 + -10.87689691382422 + +Rn GTH-SCAN-q8 GTH-MGGA-q8 + 2 6 0 0 + 0.56959378437815 1 16.17184530198749 + 3 + 0.63645261445487 3 -0.58161231964873 0.80312913897933 0.29738558656390 + -0.55308541302676 -0.76784728697418 + 0.60945561130858 + 0.64840664624881 2 0.11356012260837 0.30517335343542 + -0.36388704361521 + 0.80351565159458 1 0.49271853516042 + +Rn GTH-SCAN-q18 GTH-MGGA-q18 + 2 6 10 0 + 0.50590801085340 3 13.10902653335032 0.16870573426918 -0.22228164323012 + 3 + 0.46681949406997 2 9.39793421398754 -3.94511973916101 + 5.00275388955510 + 0.52858350149197 2 5.75092884860063 -3.17707713762872 + 3.69081365043238 + 0.39029394806277 2 -6.02735036801469 0.92523289373261 + -1.05674724503670 + +Rn GTH-SCAN-q26 GTH-MGGA-q26 + 4 12 10 0 + 0.44161406873640 2 7.24823477367077 0.22724618686088 + 3 + 0.27194245874441 3 -5.83860866603572 26.10503894936442 -15.17622130434649 + -58.40242101182506 39.18481762138212 + -31.52343299934067 + 0.36637739559301 3 -5.80734453831938 4.73149316988407 2.92707098201645 + -0.71653299983603 -6.92677758778279 + 4.71886789252062 + 0.37101461363853 2 -8.78293417577731 9.49191230610775 + -10.93092292075056 + + + +################################################################################ +# +# GTH Pseudopotentials optimized for PBE0 +# +# &METHOD +# METHOD_TYPE KOHN-SHAM +# RELATIVISTIC DKH(3) +# &XC +# &XC_FUNCTIONAL PBE0 +# &END XC_FUNCTIONAL +# &END XC +# &END METHOD +# +# &POTENTIAL +# CONFINEMENT_TYPE BARRIER +# CONFINEMENT 200. 4.0 12.0 +# &END POTENTIAL +# +# &POWELL +# WEIGHT_PSIR0 0.0 +# TARGET_POT_SEMICORE [eV] 0.003000 +# TARGET_POT_VALENCE [eV] 0.000300 +# TARGET_POT_VIRTUAL [eV] 0.003000 +# &END +# +# Pseudopotential form +# +# Atom Zcore Zval NC NPS NPP NPD NPF +# 1 H 0 1 2 0 0 0 0 +# 2 He 0 2 2 0 0 0 0 +# 3 Li 2 1 2 1 1 0 0 +# 0 3 4 0 0 0 0 +# 4 Be 2 2 2 1 1 0 0 +# 0 4 4 0 0 0 0 +# 5 B 2 3 2 1 0 0 0 +# 6 C 2 4 2 1 0 0 0 +# 7 N 2 5 2 1 0 0 0 +# 8 O 2 6 2 1 0 0 0 +# 9 F 2 7 2 1 0 0 0 +# 10 Ne 2 8 3 2 1 0 0 +# 11 Na 10 1 1 2 1 0 0 +# 2 9 3 1 1 0 0 +# 12 Mg 10 2 1 2 1 0 0 +# 2 10 3 1 1 0 0 +# 13 Al 10 3 2 2 1 0 0 +# 14 Si 10 4 2 2 1 0 0 +# 15 P 10 5 1 2 1 0 0 +# 16 S 10 6 1 2 1 0 0 +# 17 Cl 10 7 1 2 1 0 0 +# 18 Ar 10 8 2 2 1 0 0 +# 19 K 18 1 1 3 2 1 0 +# 10 9 3 2 2 0 0 +# 20 Ca 18 2 1 3 2 1 0 +# 10 10 2 2 2 1 0 +# 21 Sc 18 3 1 3 2 1 0 +# 10 11 2 2 2 1 0 +# 22 Ti 18 4 0 3 2 1 0 +# 10 12 2 2 2 1 0 +# 23 V 18 5 0 3 2 1 0 +# 10 13 2 2 2 1 0 +# 24 Cr 18 6 0 3 2 1 0 +# 10 14 2 2 2 1 0 +# 25 Mn 18 7 0 3 2 1 0 +# 10 15 2 2 2 1 0 +# 26 Fe 18 8 1 3 2 1 0 +# 10 16 2 2 2 1 0 +# 27 Co 18 9 1 3 2 1 0 +# 10 17 2 2 2 1 0 +# 28 Ni 18 10 1 3 2 1 0 +# 10 18 2 2 2 1 0 +# 29 Cu 28 1 1 3 2 1 0 +# 18 11 0 3 2 1 0 +# 10 19 2 2 2 1 0 +# 30 Zn 28 2 1 3 2 1 0 +# 18 12 0 3 2 1 0 +# 10 20 2 2 2 1 0 +# 31 Ga 28 3 0 3 2 1 0 +# 18 13 2 3 2 1 0 +# 10 21 3 2 2 1 0 +# 32 Ge 28 4 0 3 2 1 0 +# 18 14 0 3 2 1 0 +# 10 22 2 2 2 1 0 +# 33 As 28 5 0 3 2 1 0 +# 18 15 0 3 2 1 0 +# 10 23 2 2 2 1 0 +# 34 Se 28 6 2 3 2 1 0 +# 18 16 0 3 2 1 0 +# 10 24 2 2 2 1 0 +# 35 Br 28 7 1 3 2 1 0 +# 18 17 0 3 2 1 0 +# 10 25 2 2 2 1 0 +# 36 Kr 28 8 0 3 2 1 0 +# 18 18 1 3 2 1 0 +# 10 26 2 2 2 1 0 +# 37 Rb 36 1 2 3 2 1 0 +# 28 9 2 2 2 1 0 +# 38 Sr 36 2 2 3 2 1 0 +# 28 10 2 2 2 1 0 +# 39 Y 36 3 2 3 2 2 0 +# 28 11 3 2 2 2 0 +# 40 Zr 36 4 2 3 2 2 0 +# 28 12 3 2 2 2 0 +# 41 Nb 36 5 2 2 2 2 0 +# 28 13 2 2 2 2 0 +# 42 Mo 36 6 2 2 2 2 0 +# 28 14 2 2 2 2 0 +# 43 Tc 36 7 2 2 2 2 0 +# 28 15 2 2 2 2 0 +# 44 Ru 36 8 1 2 2 2 0 +# 28 16 2 2 2 2 0 +# 45 Rh 36 9 1 2 2 2 0 +# 28 17 2 2 2 2 0 +# 46 Pd 36 10 1 2 2 2 0 +# 28 18 2 2 2 2 0 +# 47 Ag 46 1 1 3 2 1 0 +# 36 11 1 3 2 2 0 +# 28 19 3 2 2 2 0 +# 48 Cd 46 2 1 3 2 1 0 +# 36 12 1 3 2 2 0 +# 28 20 3 2 2 2 0 +# 49 In 46 3 1 3 2 1 0 +# 36 13 1 3 2 2 0 +# 28 21 3 2 2 2 0 +# 50 Sn 46 4 1 3 2 1 0 +# 36 14 1 3 2 2 0 +# 28 22 3 2 2 2 0 +# 51 Sb 46 5 2 3 2 1 0 +# 36 15 1 3 2 2 0 +# 28 23 3 2 2 2 0 +# 52 Te 46 6 2 3 2 1 0 +# 36 16 1 3 2 2 0 +# 28 24 3 2 2 2 0 +# 53 I 46 7 1 3 2 1 0 +# 36 17 1 3 2 2 0 +# 28 25 3 2 2 2 0 +# 54 Xe 46 8 1 3 2 1 0 +# 36 18 1 3 2 2 0 +# 28 26 3 2 2 2 0 +# 55 Cs 54 1 0 3 2 1 0 +# 46 9 2 2 2 1 1 +# 56 Ba 54 2 1 3 2 1 0 +# 46 10 3 2 2 1 1 +# 57 La 54 3 +# 46 11 3 2 2 1 1 +# 28 29 +# 58 Ce 54 4 +# 46 12 2 2 2 1 1 +# 28 30 2 2 3 1 1 +# 59 Pr 54 5 +# 46 13 2 2 2 1 1 +# 28 31 +# 60 Nd 54 6 +# 46 14 2 2 2 1 1 +# 28 32 +# 61 Pm 54 7 +# 46 15 2 2 2 1 1 +# 28 33 +# 62 Sm 54 8 +# 46 16 2 2 2 1 1 +# 28 34 +# 63 Eu 54 9 +# 46 17 2 2 2 1 1 +# 28 35 +# 64 Gd 54 10 +# 46 18 2 2 2 1 1 +# 28 36 +# 65 Tb 54 11 +# 46 19 2 2 2 1 1 +# 28 37 +# 66 Dy 54 12 +# 46 20 2 2 2 1 1 +# 28 38 +# 67 Ho 54 13 +# 46 21 2 2 2 1 1 +# 28 39 +# 68 Er 54 14 +# 46 22 2 2 2 1 1 +# 28 40 +# 69 Tm 54 15 +# 46 23 2 2 2 1 1 +# 28 41 +# 70 Yb 54 16 +# 46 24 2 2 2 1 1 +# 28 42 +# 71 Lu 54 17 +# 46 25 2 2 2 1 1 +# 28 43 +# 72 Hf 68 4 +# 60 12 2 3 2 2 0 +# 73 Ta 68 5 1 2 2 2 0 +# 60 13 2 3 2 2 0 +# 74 W 68 6 1 2 2 2 0 +# 60 14 2 3 2 2 0 +# 75 Re 68 7 1 2 2 2 0 +# 60 15 2 3 2 2 0 +# 76 Os 68 8 1 2 2 2 0 +# 60 16 2 3 2 2 0 +# 77 Ir 68 9 1 2 2 2 0 +# 60 17 2 3 2 2 0 +# 78 Pt 68 10 1 2 2 2 0 +# 60 18 2 3 2 2 0 +# 79 Au 78 1 2 3 3 0 0 +# 68 11 1 2 2 2 0 +# 60 19 2 3 3 2 0 +# 80 Hg 78 2 1 3 2 1 0 +# 68 12 1 2 2 2 0 +# 60 20 2 3 3 2 0 +# 81 Tl 78 3 1 3 2 1 0 +# 68 13 1 2 2 2 0 +# 60 21 2 3 3 2 0 +# 82 Pb 78 4 1 3 2 1 0 +# 68 14 2 2 2 2 0 +# 60 22 2 3 3 2 0 +# 83 Bi 78 5 1 3 2 1 0 +# 68 15 3 2 2 2 0 +# 60 23 2 3 3 2 0 +# 84 Po 78 6 2 3 2 1 0 +# 68 16 3 2 2 2 0 +# 60 24 2 3 3 2 0 +# 85 At 78 7 1 3 2 1 0 +# 68 17 3 2 2 2 0 +# 60 25 2 3 3 2 0 +# 86 Rn 78 8 1 3 2 1 0 +# 68 18 3 2 2 2 0 +# 60 26 2 3 3 2 0 +# +# +# Current maximal deviations [eV] +# +# Atom Q SC VA U1 +# 1 H 1 == -0.000079 0.000074 ***** +# 0.000182 +# 2 He 2 == -0.000267 0.000094 ***** +# 0.000274 +# 3 Li 1 == 0.000300 -0.003000 ***** +# -0.002617 +# 0.002054 +# 3 Li 3 0.002271 -0.000165 -0.000394 ***** +# 0.000285 +# 0.000247 +# 4 Be 2 == 0.000300 -0.003269 ***** +# 0.001647 +# 0.000989 +# 4 Be 4 -0.001114 -0.000190 0.000051 ***** +# 0.002368 +# 0.000077 +# 5 B 3 == 0.000070 -0.000797 ***** +# 0.000269 0.000496 +# -0.000082 +# 6 C 4 == 0.000095 -0.000939 ***** +# 0.000096 -0.000058 +# 0.000435 +# 7 N 5 == 0.000227 -0.000477 ***** +# 0.000099 0.000156 +# -0.000104 +# 8 O 6 == 0.000245 -0.000306 ***** +# 0.000280 0.000098 +# 0.000137 +# 9 F 7 == -0.000024 0.000581 ***** +# 0.000086 0.000629 +# -0.001079 +# 10 Ne 8 == 0.000084 0.000518 ***** +# 0.000297 0.000113 +# 0.000360 + +# 11 Na 1 == -0.000385 0.026817 **** +# -0.002998 +# -0.013650 +# 11 Na 9 -0.002999 0.000299 0.000449 **** +# 0.002877 -0.003013 +# -0.000005 +# 12 Mg 2 == 0.000340 -0.016184 **** +# 0.003003 +# 0.012770 +# 12 Mg 10 -0.003006 0.000281 0.000078 **** +# 0.003007 -0.003304 +# 0.000095 +# 13 Al 3 == 0.000383 -0.0-7049 ** +# 0.000406 -0.011027 +# 0.005102 +# 14 Si 4 == 0.000315 -0.006977 ** +# 0.000328 -0.004060 +# 0.003694 +# 15 P 5 == 0.000306 -0.006590 ** +# 0.000296 -0.004247 +# 0.003638 +# 16 S 6 == 0.000274 -0.006104 **** +# 0.000110 -0.001877 +# -0.000095 +# 17 Cl 7 == 0.000278 -0.005328 **** +# 0.000317 -0.001324 +# -0.001693 +# 18 Ar 8 == 0.000308 -0.005344 **** +# -0.000276 -0.001450 +# -0.001307 +# 19 K 1 == 0.000330 0.066885 **** +# -0.022629 +# 0.253242 +# 19 K 9 0.000291 0.000300 -0.004291 **** +# 0.001706 0.001177 +# 0.000577 +# 20 Ca 2 == -0.000413 0.044289 * +# -0.002814 +# -0.002994 +# 20 Ca 10 -0.003452 0.000339 0.004415 * +# 0.003185 -0.010806 +# 21 Sc 3 == -0.000483 0.028771 * +# -0.000342 -0.002994 +# 0.006830 +# 21 Sc 11 -0.008451 0.000961 -0.006655 * +# 0.005026 0.000425 0.004022 +# 0.004074 +# 22 Ti 4 == -0.000358 0.019412 * +# -0.000332 -0.003387 +# 0.001839 +# 22 Ti 12 -0.009953 0.001332 -0.001430 * +# 0.005250 0.000534 0.066246 +# 0.004397 +# 23 V 5 == -0.000325 0.005730 * +# -0.000308 -0.004028 +# 0.002874 +# 23 V 13 -0.009869 0.001372 -0.001399 * +# 0.006187 0.000574 0.054127 +# 0.003164 +# 24 Cr 6 == -0.000338 -0.001578 * +# -0.000304 0.003373 +# 0.007050 +# 24 Cr 14 -0.011607 0.001674 -0.002016 * +# 0.007330 0.000600 0.071367 +# 0.003597 +# 25 Mn 7 == -0.000354 0.009827 * +# -0.000312 -0.002934 +# -0.000303 +# 25 Mn 15 -0.009553 0.001536 -0.000551 * +# 0.005229 0.000616 0.055041 +# 0.001822 +# 26 Fe 8 == -0.000504 0.004996 * +# -0.000352 -0.005435 +# 0.000417 +# 26 Fe 16 -0.004833 0.000613 0.000613 * +# 0.003595 0.000368 0.015586 +# 0.001281 +# 27 Co 9 == -0.000319 0.008725 * +# -0.000307 -0.002813 +# 0.001687 +# 27 Co 17 -0.004721 0.000665 0.000286 * +# 0.003728 0.000392 0.021624 +# 0.001000 +# 28 Ni 10 == -0.000309 0.005117 * +# -0.000301 -0.002992 +# 0.000441 +# 28 Ni 18 -0.005513 0.000784 -0.000854 * +# 0.003521 0.000388 0.017120 +# 0.001358 +# 29 Cu 1 == -0.000354 -0.001128 * +# -0.883919 +# 0.007753 +# 29 Cu 11 == -0.000356 -0.003956 * +# -0.000309 0.002971 +# 0.005224 +# 29 Cu 19 -0.003977 0.000417 -0.001045 * +# 0.003529 0.000319 0.000617 +# 0.001789 +# 30 Zn 2 == -0.000057 0.010936 * +# 0.002906 +# 0.002412 +# 30 Zn 12 == -0.000390 -0.003410 * +# -0.000318 0.001956 +# 0.003703 +# 30 Zn 20 -0.003838 0.000478 -0.000168 * +# 0.003301 0.000342 0.007996 +# 0.000907 +# 31 Ga 3 == -0.000247 -0.005862 * +# -0.000312 -0.002462 +# 0.000215 +# 31 Ga 13 0.002940 0.000310 -0.003193 * +# 0.000325 0.000958 +# 0.003267 +# 31 Ga 21 -0.004021 0.000802 -0.000150 * +# -0.004016 0.001502 0.003913 +# 0.002552 +# 32 Ge 4 == 0.000314 -0.004315 * +# 0.000326 -0.006411 +# 0.002586 +# 32 Ge 14 0.007277 0.000532 -0.006949 * +# 0.001151 -0.013744 +# 0.027354 +# 32 Ge 22 -0.006528 0.000802 -0.005377 * +# -0.005008 0.002313 0.001290 +# 0.008922 +# 33 As 5 == 0.000304 -0.009529 * +# 0.000311 -0.007238 +# 0.002508 +# 33 As 15 0.003837 0.000435 -0.003100 * +# 0.000793 -0.019526 +# 0.056403 +# 33 As 23 -0.003822 0.000451 -0.015342 * +# -0.003836 0.001062 -0.001265 +# 0.021080 +# 34 Se 6 == 0.000306 -0.009876 * +# 0.000310 -0.004722 +# 0.001943 +# 34 Se 16 0.003381 0.000348 -0.013598 * +# 0.000625 -0.030949 +# 0.113458 +# 34 Se 24 -0.002595 0.000519 -0.025412 * +# -0.006557 0.002001 -0.001372 +# 0.036767 +# 35 Br 7 == 0.000298 -0.016801 * +# 0.000306 -0.002946 +# 0.002023 +# 35 Br 17 0.003263 0.000349 -0.018077 * +# 0.000668 -0.033373 +# 0.156224 +# 35 Br 25 -0.004470 0.000514 -0.057728 * +# -0.006189 0.001909 -0.001686 +# 0.046502 +# 36 Kr 8 == 0.000277 -0.017155 * +# 0.000233 -0.002558 +# 0.002486 +# 36 Kr 18 0.003998 0.000413 -0.053304 * +# 0.001263 -0.024153 +# 0.137859 +# 36 Kr 26 0.007411 -0.000284 -0.021501 * +# 0.002027 -0.000864 -0.010729 +# 0.084699 +# 37 Rb 1 == 0.000323 -0.002641 +# -0.002840 +# -0.001891 +# 37 Rb 9 -0.008388 0.000790 0.000066 +# 0.007246 0.001147 +# 0.001123 +# 38 Sr 2 == -0.000342 0.017220 +# -0.002851 +# -0.001431 +# 38 Sr 10 -0.003640 0.000360 -0.001810 +# 0.003292 0.000325 +# 0.002453 +# 39 Y 3 == -0.000628 -0.052196 +# -0.000494 -0.005344 +# 0.036977 +# 39 Y 11 -0.008187 0.001007 -0.000805 +# 0.006409 0.000460 -0.002724 +# 0.010329 +# 40 Zr 4 == -0.000396 -0.023480 +# -0.000349 -0.004677 +# 0.007556 +# 40 Zr 12 -0.010097 0.001150 0.001133 +# 0.009010 0.000608 0.004501 +# 0.007922 +# 41 Nb 5 == -0.000335 0.013270 +# -0.000319 0.035550 +# 0.001383 +# 41 Nb 13 -0.003937 0.000453 -0.003478 +# 0.002743 0.000371 0.025310 +# 0.004523 +# 42 Mo 6 == -0.000343 0.024989 +# -0.000329 -0.003388 +# 0.004907 +# 42 Mo 14 -0.003391 0.000421 -0.003222 +# -0.003054 0.000357 0.019470 +# 0.003454 +# 43 Tc 7 == -0.000398 0.000920 +# -0.000322 0.012189 +# 0.015108 +# 43 Tc 15 -0.003454 0.000391 -0.002617 +# 0.002985 0.000332 0.015366 +# 0.003975 +# 44 Ru 8 == 0.000303 -0.012859 +# -0.000116 -0.003339 +# 0.006780 +# 44 Ru 16 -0.001902 0.000050 0.000293 +# 0.002809 -0.000213 -0.001927 +# 0.001119 +# 45 Rh 9 == -0.000410 -0.006436 +# -0.000354 -0.008511 +# 0.006509 +# 45 Rh 17 -0.004118 0.000567 -0.000665 +# 0.003436 0.000406 0.038080 +# 0.005043 +# 46 Pd 10 == 0.000311 -0.003759 +# 0.000308 0.002989 +# 0.005239 +# 46 Pd 18 -0.004742 0.000518 -0.001972 +# 0.003415 0.000344 0.006412 +# 0.004708 +# 47 Ag 1 == 0.000257 -0.089911 +# -0.003703 +# -0.003586 +# 47 Ag 11 == 0.000330 -0.009561 +# 0.000312 0.013253 +# 0.004943 +# 47 Ag 19 -0.004515 0.000479 -0.004348 +# 0.003424 0.000345 -0.003683 +# 0.006126 +# 48 Cd 2 == 0.000306 0.009731 +# -0.002861 +# -0.001094 +# 48 Cd 12 == 0.000454 -0.007570 +# 0.000339 0.002515 +# 0.005710 +# 48 Cd 20 0.005413 -0.000525 0.000556 +# -0.003429 -0.000348 -0.016180 +# 0.006812 +# 49 In 3 == 0.000329 -0.007988 +# 0.000346 -0.004400 +# 0.003955 +# 49 In 13 -0.004205 -0.000332 -0.003767 +# -0.000373 0.001880 +# 0.002171 +# 49 In 21 0.004427 -0.000724 -0.002230 +# 0.004860 -0.001516 -0.001662 +# -0.018189 0.018587 +# 50 Sn 4 == 0.000307 -0.006284 +# 0.000319 -0.008182 +# 0.001209 +# 50 Sn 14 0.004486 0.000369 -0.015239 +# 0.000584 -0.018430 +# 0.041183 +# 50 Sn 22 0.004225 -0.000385 -0.005843 +# 0.003234 -0.000478 -0.003678 +# -0.004945 0.036772 +# 51 Sb 5 == 0.000310 -0.008320 +# 0.000319 -0.007916 +# 0.002857 +# 51 Sb 15 0.006427 0.000484 -0.027728 +# 0.001114 -0.038882 +# 0.114973 +# 51 Sb 23 0.003902 -0.000333 -0.011652 +# 0.002911 -0.000445 -0.004907 +# -0.004520 0.062598 +# 52 Te 6 == 0.000318 -0.011898 +# 0.000264 -0.006165 +# 0.001576 +# 52 Te 16 0.005580 0.000440 -0.040527 +# 0.001093 -0.052836 +# 0.208857 +# 52 Te 24 0.007634 -0.000485 -0.016484 +# 0.007835 -0.001027 -0.007216 +# -0.004902 0.098846 +# 53 I 7 == 0.000303 -0.013421 +# 0.000222 -0.005808 +# 0.001086 +# 53 I 17 0.007768 0.000614 -0.064791 +# 0.001725 -0.055220 +# 0.285211 +# 53 I 25 0.003705 0.000354 -0.022487 +# -0.005417 0.001023 -0.008522 +# 0.004072 0.133061 +# 54 Xe 8 == 0.000253 -0.018048 +# 0.000255 -0.005025 +# -0.002591 +# 54 Xe 18 0.006737 0.000595 -0.093164 +# 0.001719 -0.053708 +# 0.349362 +# 54 Xe 26 0.004818 -0.000373 -0.034120 +# 0.007575 -0.001120 -0.007739 +# -0.004866 0.165298 +# 55 Cs 1 == -0.000336 0.001179 +# 0.316939 +# -0.002995 +# 55 Cs 9 0.006924 -0.000661 -0.002915 +# 0.000116 -0.000641 +# 0.000153 +# 56 Ba 2 == 0.000394 -0.050285 +# 0.003053 +# 0.003111 +# 56 Ba 10 0.002251 -0.000235 -0.003967 +# -0.001342 0.011415 +# 0.001386 +# 57 La 3 NA +# 57 La 11 0.003458 -0.000400 -0.007017 +# -0.002976 -0.000345 0.031042 +# 0.001122 +# 0.002372 +# 57 La 29 NA +# 58 Ce 4 NA +# 58 Ce 12 -0.002690 0.000477 -0.002189 +# 0.004359 0.000389 0.012204 +# 0.001795 +# 0.006407 +# 58 Ce 30 -0.004002 -0.003255 -0.001825 +# 0.036343 -0.000590 -0.000617 +# 0.004502 -0.000466 0.003275 +# -0.068549 0.015337 +# -0.011050 +# 59 Pr 5 NA +# 59 Pr 13 -0.003761 0.000764 -0.001509 +# 0.012790 0.000374 0.021743 +# 0.002910 +# 0.002363 +# 59 Pr 31 NA +# 60 Nd 6 NA +# 60 Nd 14 -0.003263 -0.000390 -0.001408 +# -0.006619 -0.000336 0.042030 +# -0.074899 +# 0.002410 +# 60 Nd 32 NA +# 61 Pm 7 NA +# 61 Pm 15 -0.003318 0.000821 -0.000861 +# 0.009231 0.000370 -0.009325 +# 0.021655 +# 0.002156 +# 61 Pm 33 NA +# 62 Sm 8 NA +# 62 Sm 16 0.003410 -0.000536 -0.001441 +# -0.005200 -0.000334 -0.012178 +# -0.006782 +# 0.002746 +# 62 Sm 34 NA +# 63 Eu 9 NA +# 63 Eu 17 0.003034 -0.000054 0.000534 +# -0.003589 -0.000017 0.031078 +# 0.001254 +# 0.001521 +# 63 Eu 35 NA +# 64 Gd 10 NA +# 64 Gd 18 -0.004086 0.001171 -0.000935 +# 0.013461 0.000317 -0.036808 +# -0.002166 +# 0.003244 +# 64 Gd 36 NA +# 65 Tb 11 NA +# 65 Tb 19 -0.003192 0.000437 0.000518 +# 0.005314 0.000318 -0.014629 +# -0.000230 +# 0.001236 +# 65 Tb 37 NA +# 66 Dy 12 NA +# 66 Dy 20 -0.001015 -0.000157 0.000103 +# -0.003112 -0.000108 0.014060 +# -0.002233 +# 0.001359 +# 66 Dy 38 NA +# 67 Ho 13 NA +# 67 Ho 21 0.003899 -0.000570 -0.000686 +# -0.004860 -0.000312 0.009384 +# -0.002971 +# 0.001653 +# 67 Ho 39 NA +# 68 Er 14 NA +# 68 Er 22 -0.003352 0.000453 -0.000107 +# 0.004667 0.000314 0.000832 +# 0.002987 +# 0.001020 +# 68 Er 40 NA +# 69 Tm 15 NA +# 69 Tm 23 -0.003122 0.000632 0.000286 +# 0.005862 0.000323 0.016656 +# 0.002589 +# 0.000603 +# 69 Tm 41 NA +# 70 Yb 16 NA +# 70 Yb 24 -0.004869 0.000760 -0.000250 +# 0.005830 0.000315 -0.002985 +# 0.002528 +# 0.000615 +# 70 Yb 42 NA +# 71 Lu 17 NA +# 71 Lu 25 0.003468 -0.000591 0.000637 +# -0.005637 -0.000309 -0.012011 +# 0.001502 +# 0.000163 +# 71 Lu 43 NA +# 72 Hf 4 NA +# 72 Hf 12 0.002292 -0.000551 0.002912 +# -0.003826 -0.000502 -0.020036 +# -0.000748 +# -0.004834 +# 73 Ta 5 == -0.000568 0.017279 +# -0.000495 -0.126394 +# 0.004250 +# -0.008757 +# 73 Ta 13 0.003224 -0.000382 -0.000582 +# -0.003190 -0.000371 -0.000647 +# -0.000949 +# -0.001766 +# 74 W 6 == 0.000390 -0.008386 +# 0.000369 0.002294 +# 0.010021 +# -0.015045 +# 74 W 14 0.000921 0.000331 -0.000731 +# -0.002422 0.000360 0.005678 +# -0.001128 +# -0.001107 +# 75 Re 7 == -0.000386 0.012280 +# -0.000367 -0.063110 +# 0.004324 +# 0.000479 +# 75 Re 15 0.003164 -0.000315 -0.001053 +# -0.003231 -0.000309 0.010886 +# -0.000960 +# -0.000266 +# 76 Os 8 == -0.000533 0.007402 +# -0.000438 -0.128236 +# 0.002108 +# 0.006937 +# 76 Os 16 0.003138 -0.000355 -0.000735 +# -0.003453 -0.000355 0.015212 +# -0.000866 +# -0.000495 +# 77 Ir 9 == -0.000310 0.006879 +# -0.000305 -0.002918 +# 0.004563 +# 0.002507 +# 77 Ir 17 0.002792 -0.000324 -0.000654 +# -0.002980 -0.000297 0.011254 +# -0.001034 +# -0.000648 +# 78 Pt 10 == -0.000429 0.006154 +# -0.000399 -0.095263 +# 0.003805 +# 0.001061 +# 78 Pt 18 -0.002852 0.000307 -0.002012 +# 0.002298 0.000053 -0.004733 +# 0.001205 +# 0.002188 +# 79 Au 1 == -0.000284 0.135521 +# -0.002772 +# -0.091627 +# 0.079648 +# 79 Au 11 == -0.000321 0.004928 +# -0.000313 0.001274 +# 0.003532 +# 0.002561 +# 79 Au 19 0.004930 -0.000593 0.001786 +# -0.002543 -0.000480 -0.115231 +# 0.001259 +# -0.002290 +# 80 Hg 2 == -0.000320 0.047410 +# -0.002629 +# -0.004988 +# 0.038852 +# 80 Hg 12 == 0.000326 -0.006633 +# 0.000323 0.002313 +# 0.005522 +# 0.006409 +# 80 Hg 20 0.009148 -0.000847 0.004555 +# -0.004557 -0.000671 -0.080206 +# 0.000578 +# -0.005663 +# 81 Tl 3 == -0.000391 0.004054 +# -0.000517 0.026884 +# -0.027701 +# 0.006012 +# 81 Tl 13 -0.004189 -0.000317 -0.001289 +# -0.000346 0.005044 +# 0.003524 +# 0.001247 +# 81 Tl 21 0.003078 -0.000333 -0.000222 +# -0.001793 -0.000376 -0.000949 +# -0.004820 0.008576 +# -0.000016 +# 82 Pb 4 == -0.000356 -0.008267 +# -0.000654 0.015572 +# -0.018625 +# -0.000639 +# 82 Pb 14 -0.003290 -0.000306 -0.006330 +# -0.000329 0.001793 +# 0.002032 +# 0.003479 +# 82 Pb 22 0.004895 -0.000418 -0.002846 +# -0.003544 -0.000647 -0.011376 +# -0.009230 0.026538 +# 0.007384 +# 83 Bi 5 == -0.000332 -0.002826 +# -0.000491 0.004425 +# -0.036344 +# 0.007958 +# 83 Bi 15 -0.002650 -0.000299 -0.008582 +# -0.000305 -0.001257 +# 0.002197 +# 0.006405 +# 83 Bi 23 0.003720 -0.000299 -0.003819 +# 0.002225 -0.000281 -0.022883 +# -0.003193 0.061347 +# 0.023712 +# 84 Po 6 == 0.000312 0.015026 +# 0.000334 -0.016249 +# 0.001975 +# 0.024784 +# 84 Po 16 0.005237 0.000355 -0.003085 +# 0.000713 -0.011897 +# 0.036537 +# 0.017263 +# 84 Po 24 0.004375 -0.000343 -0.004521 +# 0.003530 0.000004 -0.038334 +# -0.003815 0.118788 +# 0.047465 +# 85 At 7 == 0.000305 0.009696 +# 0.000334 -0.008502 +# 0.003003 +# 0.030169 +# 85 At 17 0.006833 0.000480 -0.045814 +# 0.000940 -0.014857 +# 0.072774 +# 0.026120 +# 85 At 25 0.004837 -0.000219 -0.010083 +# -0.003345 0.000558 -0.043980 +# -0.001644 0.179119 +# 0.067330 +# 86 Rn 8 == 0.000298 0.000954 +# 0.000325 -0.007530 +# 0.002662 +# 0.030107 +# 86 Rn 18 0.004387 0.000347 0.009540 +# 0.000713 -0.028561 +# 0.150900 +# 0.044301 +# 86 Rn 26 0.005782 -0.000184 -0.017040 +# 0.007044 0.000006 -0.053189 +# -0.006072 0.250592 +# 0.085544 +# +######################################################################################## +H GTH-PBE0-q1 GTH-HYB-q1 + 1 0 0 0 + 0.20049539759096 2 -4.17780338804233 0.72403926676805 + 0 + +He GTH-PBE0-q2 GTH-HYB-q2 + 2 0 0 0 + 0.20017329365474 2 -9.12067000075613 1.70208358301703 + 0 + +Li GTH-PBE0-q1 GTH-HYB-q1 + 1 0 0 0 + 0.75964758929012 2 -1.83262116138068 0.29335392083572 + 2 + 0.66664011365615 1 1.82533389506510 + 1.13193056174044 1 -0.00537714127161 + +Li GTH-PBE0-q3 GTH-HYB-q3 + 3 0 0 0 + 0.39993081344993 4 -14.08530415833642 9.62537018875649 -1.78457296864557 0.08549008664035 + 0 + +Be GTH-PBE0-q2 GTH-HYB-q2 + 2 0 0 0 + 0.73771831383601 2 -2.57865188827570 0.35848616355850 + 2 + 0.52867288859104 1 3.05853373603160 + 0.65400238666770 1 0.10892671053926 + +Be GTH-PBE0-q4 GTH-HYB-q4 + 4 0 0 0 + 0.32509505636383 4 -24.07395187582817 17.27753557339761 -3.33813395270615 0.16589950724713 + 0 + +B GTH-PBE0-q3 GTH-HYB-q3 + 2 1 0 0 + 0.40108414578245 2 -6.06189350240471 0.90629333835975 + 1 + 0.37004886566811 1 6.32612112711081 + +C GTH-PBE0-q4 GTH-HYB-q4 + 2 2 0 0 + 0.34015230644208 2 -8.75626046428525 1.33212403341974 + 1 + 0.30255799930084 1 9.58980355283555 + +N GTH-PBE0-q5 GTH-HYB-q5 + 2 3 0 0 + 0.28405138134082 2 -12.39652421586226 1.86372383417056 + 1 + 0.25538070446385 1 13.63073438324169 + +O GTH-PBE0-q6 GTH-HYB-q6 + 2 4 0 0 + 0.24671011902360 2 -16.65533253748591 2.50854752353111 + 1 + 0.22100154713718 1 18.34370453997725 + +F GTH-PBE0-q7 GTH-HYB-q7 + 2 5 0 0 + 0.21072776514618 2 -21.77668029827303 3.19000454427853 + 1 + 0.19487484011912 1 23.73376374985284 + +Ne GTH-PBE0-q8 GTH-HYB-q8 + 2 6 0 0 + 0.19050423878827 3 -27.40404160755363 4.42644219542327 0.00312528175949 + 2 + 0.17609378094694 2 28.18364816845336 0.83365182689679 + -1.06378213860369 + 0.19427680906964 1 -0.23683812086750 + +Na GTH-PBE0-q1 GTH-HYB-q1 + 1 0 0 0 + 0.87736669677033 1 -0.98569036864499 + 2 + 0.66272068894006 2 1.81380799231144 -0.22540897415512 + 0.63994894826586 + 0.87400143311308 1 0.51469967863718 + +Na GTH-PBE0-q9 GTH-HYB-q9 + 3 6 0 0 + 0.21845674097331 3 -0.11598011360544 -0.58386001845049 0.11900246932074 + 2 + 0.13956354907332 1 34.80407754306934 + 0.13189580696310 1 -13.99739306305770 + +Mg GTH-PBE0-q2 GTH-HYB-q2 + 2 0 0 0 + 0.60332009138925 1 -2.44906947061548 + 2 + 0.59517958498187 2 3.46488312730597 -0.80186162213433 + 1.01297769092649 + 0.71029346701117 1 0.80865189753326 + +Mg GTH-PBE0-q10 GTH-HYB-q10 + 4 6 0 0 + 0.19151880340941 3 -20.58996450243945 3.05422653377244 0.01037248076816 + 2 + 0.14118088879317 1 41.04649235094767 + 0.10344445822122 1 -10.14994233229308 + +Al GTH-PBE0-q3 GTH-HYB-q3 + 2 1 0 0 + 0.46149659717697 2 -7.88593692867357 0.11601617417707 + 2 + 0.48058130639558 2 6.92871268745064 -1.88887779604562 + 2.61071103776251 + 0.56517211690902 1 1.84134137234458 + +Si GTH-PBE0-q4 GTH-HYB-q4 + 2 2 0 0 + 0.44599315201567 2 -6.14101713869032 0.02439420457294 + 2 + 0.43467857695389 2 8.97165588072498 -2.70628597544888 + 3.49478022897694 + 0.49725736249965 1 2.43351141897676 + +P GTH-PBE0-q5 GTH-HYB-q5 + 2 3 0 0 + 0.41170687355432 1 -6.03343938526436 + 2 + 0.39272476636547 2 11.00874377313139 -3.47037164146558 + 4.50948080572593 + 0.44422480967104 1 3.06454983136247 + +S GTH-PBE0-q6 GTH-HYB-q6 + 2 4 0 0 + 0.42421877384392 1 -5.91750834249737 + 2 + 0.36493252078434 2 13.02519943725386 -4.24183913368506 + 5.47952676938831 + 0.40952136486559 1 3.69910260371268 + +Cl GTH-PBE0-q7 GTH-HYB-q7 + 2 5 0 0 + 0.41298804960897 1 -6.32361951726800 + 2 + 0.33965515685850 2 15.10766696389460 -4.93452480262469 + 6.37082920202595 + 0.37842841568248 1 4.34030252417204 + +Ar GTH-PBE0-q8 GTH-HYB-q8 + 2 6 0 0 + 0.39979462541098 2 -7.23417721420866 0.00616780402846 + 2 + 0.31880599007091 2 17.21513221796928 -5.58548607072547 + 7.21072495408957 + 0.35343634803616 1 4.97384170460103 + +K GTH-PBE0-q1 GTH-HYB-q1 + 1 0 0 0 + 0.88870849709891 1 0.17025640574919 + 3 + 0.94959262133767 3 0.98879101143343 -0.13629831935583 -0.08734568912575 + 0.37775793602338 0.16924319999350 + -0.24335941724591 + 1.06825965702449 2 0.59083342260554 0.00492345489177 + 0.03136724403036 + 0.62316894876728 1 -1.51745860794396 + +K GTH-PBE0-q9 GTH-HYB-q9 + 3 6 0 0 + 0.39246904926945 3 -3.51664553001400 -1.01475672298062 -0.00096233046289 + 2 + 0.30542547052360 2 16.62001129407343 -5.62265121443331 + 7.56113874803983 + 0.31636659516605 2 7.30863801325808 -2.46094673778849 + 2.91266499109653 + +Ca GTH-PBE0-q2 GTH-HYB-q2 + 2 0 0 0 + 0.71191768519081 1 0.22372678021701 + 3 + 0.64568999379107 3 1.13238255305546 -0.49006434333906 -0.11604969394273 + 2.26340812892159 -0.05607112085979 + 0.33108584486152 + 0.95854066109518 2 0.70995783137630 -0.12780548550840 + 0.21993991870275 + 0.52561708549688 1 -2.92597505747739 + +Ca GTH-PBE0-q10 GTH-HYB-q10 + 4 6 0 0 + 0.37175661812378 2 -4.98130693989215 -1.45568254386533 + 3 + 0.28967510971394 2 20.42911028907305 -7.12978450365126 + 9.20655562151994 + 0.32764812097716 2 5.79230576821080 -0.42875557755192 + 0.49052102658077 + 0.79109627104486 1 0.05752085539933 + +Sc GTH-PBE0-q3 GTH-HYB-q3 + 2 0 1 0 + 0.77161390652862 1 0.00262196170253 + 3 + 0.60512441395414 3 2.17567031580649 -0.72072688844753 0.31890319090925 + 1.95016312455064 -0.88611079913844 + 1.42189455087162 + 0.87410415293982 2 0.91734193624835 -0.11843614089716 + 0.23646435430480 + 0.45268827836537 1 -3.87273341711008 + +Sc GTH-PBE0-q11 GTH-HYB-q11 + 4 6 1 0 + 0.39019163741463 2 6.46718851127304 -0.26825755772399 + 3 + 0.35577640110232 2 2.55708484925265 3.02109189630111 + -3.68446017463486 + 0.24976938335933 2 -2.81069183854029 7.99213829060397 + -9.44429519575413 + 0.25341707365887 1 -8.11761353814423 + +Ti GTH-PBE0-q4 GTH-HYB-q4 + 2 0 2 0 + 0.72506956972831 0 + 3 + 0.53567797987102 3 1.81242936996018 -0.58036487657610 0.86213842824936 + 1.61902699399022 -2.31297963481463 + 3.69735978959751 + 0.78065492333367 2 0.99657143874200 -0.04374853059236 + 0.30142908572085 + 0.40960963186541 1 -4.75525876184223 + +Ti GTH-PBE0-q12 GTH-HYB-q12 + 4 6 2 0 + 0.38066841603530 2 8.81981799484719 -0.40314716119960 + 3 + 0.32774389067410 2 2.55946187215343 3.69297570370904 + -4.59405520890242 + 0.27798274820173 2 -4.57330725114992 8.87087405614556 + -10.48612993346001 + 0.24414930976587 1 -9.40665135384814 + +V GTH-PBE0-q5 GTH-HYB-q5 + 2 0 3 0 + 0.69004203223021 0 + 3 + 0.52229952675198 3 2.20045619098916 -0.73573996040410 0.73159114059352 + 1.89013345221953 -1.93302354758687 + 3.07347198250362 + 0.75703432607056 2 1.10483896762379 -0.12972854788742 + 0.31283477804799 + 0.37446348356079 1 -5.84156237509072 + +V GTH-PBE0-q13 GTH-HYB-q13 + 4 6 3 0 + 0.37654843942161 2 7.69706422603190 -0.20413123769688 + 3 + 0.31381819266115 2 2.12238278078776 4.72569376144849 + -5.89237227291825 + 0.26979521724513 2 -5.98601296103625 9.35863710836418 + -11.03729953209880 + 0.24280945431209 1 -9.50340669597146 + +Cr GTH-PBE0-q6 GTH-HYB-q6 + 2 0 4 0 + 0.64003490294792 0 + 3 + 0.50222320198458 3 2.12622242546059 -0.87519359990297 0.72676552413343 + 2.09545571896348 -1.85217026449683 + 3.05020894799090 + 0.72619298414758 2 1.15068537954645 -0.10287834199061 + 0.29086497011357 + 0.35060762222713 1 -6.61682555202434 + +Cr GTH-PBE0-q14 GTH-HYB-q14 + 3 6 5 0 + 0.37333380522879 2 5.74258654129945 -0.53236838162872 + 3 + 0.30601469063643 2 2.60406722319621 4.97446659251299 + -6.02136433743308 + 0.27443681740467 2 -4.44509594966912 7.33141204157421 + -8.70494861523006 + 0.22055442638533 1 -11.17013576984644 + +Mn GTH-PBE0-q7 GTH-HYB-q7 + 2 0 5 0 + 0.62841709800704 0 + 3 + 0.48121824878217 3 2.92544464359182 -0.94567322030337 0.61777279234185 + 2.55405292537770 -1.61347461517976 + 2.66332796634774 + 0.66859904590774 2 1.35310103257184 -0.11002894330952 + 0.38368700416796 + 0.32896137280570 1 -7.80658411593522 + +Mn GTH-PBE0-q15 GTH-HYB-q15 + 4 6 5 0 + 0.36704771984661 2 6.54518875189567 -0.36403420626684 + 3 + 0.28613270390108 2 1.90190192338757 6.35683263226049 + -7.93910753776722 + 0.26852401661593 2 -6.46789375156486 7.98335955801653 + -9.42847563468881 + 0.22356641927227 1 -11.60216233984040 + +Fe GTH-PBE0-q8 GTH-HYB-q8 + 2 0 6 0 + 0.59643214352785 1 0.15401254306717 + 3 + 0.45548535550028 3 3.29410897327614 -1.01066271186989 0.78740672922700 + 2.65703143307858 -2.03777690007272 + 3.25596489239940 + 0.63915590327622 2 1.54383059203715 -0.09991204259109 + 0.32819716535310 + 0.30868532691352 1 -9.15006987647320 + +Fe GTH-PBE0-q16 GTH-HYB-q16 + 4 6 6 0 + 0.36018485831039 2 7.10575842176742 -0.22221986794736 + 3 + 0.27013287026989 2 0.91898768472442 7.91313430168567 + -10.12318779089620 + 0.25817783919480 2 -7.92312150470070 7.69707972705100 + -9.09670590106664 + 0.22356847501342 1 -12.40272526401394 + +Co GTH-PBE0-q9 GTH-HYB-q9 + 2 0 7 0 + 0.56762332770245 1 0.01268113610674 + 3 + 0.44121469018973 3 4.52315373829791 -1.11917322994378 0.75295122456183 + 2.95981928194049 -1.94675615579348 + 3.10444310842214 + 0.60397197926369 2 1.86580044752399 -0.05537934124950 + 0.31337606270212 + 0.29221917554843 1 -10.16476446336840 + +Co GTH-PBE0-q17 GTH-HYB-q17 + 4 6 7 0 + 0.35531889346196 2 5.67030439947574 0.35510858377843 + 3 + 0.26487959223719 2 -0.07270963392636 9.28628396280128 + -11.86935503706242 + 0.27727198248955 2 -6.85319985624555 5.68013442983014 + -6.72314454990498 + 0.22411024965623 1 -12.32626228366823 + +Ni GTH-PBE0-q10 GTH-HYB-q10 + 2 0 8 0 + 0.55284034646162 1 0.06252303461738 + 3 + 0.42636366285537 3 4.14172186253395 -1.19903862250787 0.73987724724672 + 3.11553105940329 -1.90684155980809 + 3.06478195736529 + 0.58369231837423 2 1.84083923830123 -0.12132070562484 + 0.38972752683057 + 0.27997569437154 1 -11.39387357866845 + +Ni GTH-PBE0-q18 GTH-HYB-q18 + 4 6 8 0 + 0.35029407036406 2 2.49420028745125 0.64191878004337 + 3 + 0.25411447558195 2 0.85882405878196 9.97022207153317 + -12.70095357774082 + 0.23341815167862 2 -11.21679177691917 12.42956643418536 + -14.69109829437721 + 0.21624183096484 1 -12.62001412549900 + +Cu GTH-PBE0-q1 GTH-HYB-q1 + 1 0 0 0 + 0.23562805380134 1 0.01411533199543 + 3 + 0.63933826281208 3 2.28109786350318 0.07481197197778 -0.22860996935436 + -0.22306726151697 0.62560670179491 + -1.10912294919862 + 0.95362193548173 2 -0.03340354394082 0.11167633824370 + -0.32379218167106 + 1.31639478733305 1 -0.02633666685310 + +Cu GTH-PBE0-q11 GTH-HYB-q11 + 2 0 9 0 + 0.52394528496515 0 + 3 + 0.43101435132144 3 9.70093059049232 -6.47017957082070 1.93596794056221 + 11.48385068339052 -4.99861962750030 + 3.99152699012015 + 0.56434024143565 2 2.54379849090433 -0.78458205656439 + 0.92852986039545 + 0.26464518455638 1 -12.84030884962711 + +Cu GTH-PBE0-q19 GTH-HYB-q19 + 3 6 10 0 + 0.34513918857211 2 0.15057756009598 1.24915049448070 + 3 + 0.24963312244692 2 0.78208793414651 10.73581892215014 + -13.85712544246001 + 0.22193023127306 2 -13.04056419719053 14.74763796106762 + -17.44840131440254 + 0.21574833704129 1 -12.45996834610160 + +Zn GTH-PBE0-q2 GTH-HYB-q2 + 2 0 0 0 + 0.17011465674756 1 0.00778136225503 + 3 + 0.63415642820163 3 2.04370760245653 0.07481379690255 -0.22861161393826 + -0.16704173028049 0.62560787207947 + -0.90953158853418 + 0.98794988984387 2 -0.07246669022903 0.27369419961571 + -0.32321552964793 + 1.32590616610546 1 0.02565426925383 + +Zn GTH-PBE0-q12 GTH-HYB-q12 + 2 0 10 0 + 0.50716160353522 0 + 3 + 0.40019421162464 3 11.47847069985560 -8.79189113915431 3.14508153595280 + 16.43993162715941 -8.12057588285455 + 6.44484900849672 + 0.54527712114061 2 2.59745775510352 -0.59446747084678 + 0.70366114506810 + 0.25225257649220 1 -14.48427919444548 + +Zn GTH-PBE0-q20 GTH-HYB-q20 + 4 6 10 0 + 0.33993116879023 2 1.03042391731715 1.23342716415877 + 3 + 0.23758692497948 2 -0.96048723138205 12.79312906645248 + -16.41229427827166 + 0.24739228163397 2 -9.72683717064977 8.07114334659687 + -9.55891135943018 + 0.20935446215823 1 -14.20436303230955 + +Ga GTH-PBE0-q3 GTH-HYB-q3 + 2 1 0 0 + 0.57257741917819 0 + 3 + 0.56587130206218 3 2.25327152611408 1.03244703568014 -0.76062864563948 + -2.57005556186570 1.96393648509171 + -1.55871006489740 + 0.64911044628614 2 0.31183500736136 0.61341513212690 + -0.72528848574594 + 0.99143178879163 1 0.09370979261392 + +Ga GTH-PBE0-q13 GTH-HYB-q13 + 2 1 10 0 + 0.48861911861492 2 0.00530821427842 -0.01615186733693 + 3 + 0.41704680657906 3 10.47115155744443 -4.92196820829668 0.87083689410732 + 7.77138644956225 -2.24822102758413 + 1.78438551351240 + 0.56968481016088 2 1.82696988841512 0.19586573670164 + -0.22851878063478 + 0.23827303837184 1 -16.44971281745893 + +Ga GTH-PBE0-q21 GTH-HYB-q21 + 4 7 10 0 + 0.34004803709061 3 0.72660429823387 1.24713308342873 -0.01979726657790 + 3 + 0.23621094844840 2 -1.06554432833834 12.79313627781174 + -16.86842247946792 + 0.24245665910532 2 -10.23323736885881 8.07114425263605 + -9.58491371129222 + 0.20939413843570 1 -14.18610447794156 + +Ge GTH-PBE0-q4 GTH-HYB-q4 + 2 2 0 0 + 0.53268501589023 0 + 3 + 0.42215521271613 3 7.52682048746396 -0.58816248026003 -1.44792999872809 + -1.59045820558045 3.73862539747846 + -2.96689732142390 + 0.56737500444390 2 0.91249612371735 0.54688440887642 + -0.64758922840810 + 0.82131594439665 1 0.17616425223153 + +Ge GTH-PBE0-q14 GTH-HYB-q14 + 2 2 10 0 + 0.48391659460775 0 + 3 + 0.40786177917452 3 10.44137238989198 -4.92176160501950 0.87071929497810 + 7.71622723905267 -2.24818553870374 + 1.75188405205050 + 0.56614420819796 2 1.68253859655416 0.19583691902626 + -0.26672032954910 + 0.23818736597100 1 -16.48591639180131 + +Ge GTH-PBE0-q22 GTH-HYB-q22 + 4 8 10 0 + 0.32424035981616 2 0.44423454695777 1.40343383455824 + 3 + 0.23590322299004 2 -0.91813576533395 12.79313737956533 + -16.89643904211508 + 0.23298271359061 2 -10.03065369443258 8.07114489235833 + -9.68942210852111 + 0.20706047571388 1 -13.90256725401165 + +As GTH-PBE0-q5 GTH-HYB-q5 + 2 3 0 0 + 0.51089886248717 0 + 3 + 0.45555116118502 3 5.52578109463137 0.03513040050903 -1.06108142436795 + -1.77505334300608 2.73971001809248 + -2.17414658218052 + 0.55378018132375 2 1.01431734761982 0.62921194767122 + -0.74563909163249 + 0.70368739296563 1 0.27778844048752 + +As GTH-PBE0-q15 GTH-HYB-q15 + 2 3 10 0 + 0.48195410808223 0 + 3 + 0.39642280106614 3 10.92031056918739 -4.92176232635881 0.87069994907759 + 7.96246760882582 -2.24814261617459 + 1.54417883669351 + 0.54849502104996 2 1.74655801947136 0.19585961073428 + -0.31256627840646 + 0.23886658682441 1 -16.61957560110424 + +As GTH-PBE0-q23 GTH-HYB-q23 + 4 9 10 0 + 0.31141100947512 2 0.62818998142966 1.17623723668904 + 3 + 0.23785046922355 2 -0.98362300621765 12.79313521183484 + -16.93360809338727 + 0.22145243675435 2 -10.24950549983076 8.07114345379798 + -9.57461234454545 + 0.20199775426671 1 -14.15271317046950 + +Se GTH-PBE0-q6 GTH-HYB-q6 + 2 4 0 0 + 0.50369908060168 2 -0.11852125337063 -0.00166851077916 + 3 + 0.43262099367725 3 6.53133017741270 -0.22263081920107 -1.19620680674915 + -1.65689335576222 3.08844703144742 + -2.44972999855243 + 0.47031718873620 2 2.27132731254917 0.36533912972425 + -0.43388652486505 + 0.63224388327115 1 0.37508086480377 + +Se GTH-PBE0-q16 GTH-HYB-q16 + 2 4 10 0 + 0.46918796318139 0 + 3 + 0.37614833752267 3 10.53177317434128 -4.92178521550614 0.87071760380817 + 7.65905498140255 -2.24815102650768 + 1.84546007701097 + 0.53336958180370 2 1.70140107731178 0.19585930561414 + -0.34715157967071 + 0.23909246185825 1 -16.67226270715384 + +Se GTH-PBE0-q24 GTH-HYB-q24 + 4 10 10 0 + 0.30622427136551 2 0.84199210196919 1.08122379169444 + 3 + 0.23766950006601 2 -0.59527749575292 12.79313385670688 + -17.42443565270197 + 0.21220585254482 2 -10.54782653630713 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0.64054664723027 2 3.24550731790346 -0.67740507685491 + 3 + 0.88827317312919 3 0.91536866844909 -0.34895010569221 0.03118328896468 + 0.85989145033366 -0.06145790804539 + 0.01648385496752 + 1.06995988884577 2 0.50721098219450 0.27503239733472 + 0.08738771460920 + 0.73484019891894 1 -1.37965063663937 + +Rb GTH-PBE0-q9 GTH-HYB-q9 + 3 6 0 0 + 0.49020995383656 2 5.68472744098417 -0.79829976926794 + 3 + 0.28171182272021 2 21.42083463518541 -8.07865904594065 + 10.43436356170721 + 0.28557754115498 2 12.25606940979870 -12.19854534790923 + 14.43206317356751 + 0.54303064377701 1 0.35407820168666 + +Sr GTH-PBE0-q2 GTH-HYB-q2 + 2 0 0 0 + 1.01026589276720 2 0.73834054962489 0.03023841471254 + 3 + 0.82537251049919 3 1.38357755576404 -0.37365921230608 -0.07744454036910 + 0.92068144611453 0.20317113916920 + -0.27892928917322 + 1.14926831348523 2 0.43291148378076 -0.02306798908252 + 0.07729374076152 + 0.74552155197249 1 -1.42061346797509 + +Sr GTH-PBE0-q10 GTH-HYB-q10 + 4 6 0 0 + 0.47940184537061 2 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-1.66728489397371 + +Nb GTH-PBE0-q13 GTH-HYB-q13 + 3 6 4 0 + 0.45980846813949 2 26.99467877628663 -4.62625480351576 + 3 + 0.32710749295591 2 -1.18581709237904 3.27791182555256 + -4.30953365851709 + 0.40386049488084 2 -0.70059682431254 -0.90782657217924 + 1.08137478433683 + 0.42226717369791 2 1.49548239538462 -3.43005846323100 + 3.88776308037275 + +Mo GTH-PBE0-q6 GTH-HYB-q6 + 1 0 5 0 + 0.69924765956906 2 8.28975700772989 0.02451580185778 + 3 + 0.68394456576575 2 1.84963988711039 -0.38826864407705 + 1.03498625056516 + 0.81788756256954 2 0.57178403276070 -0.49117538184499 + 0.89553905618668 + 0.45671141941509 2 -2.76646456673513 3.00196546466908 + -6.84595507429151 + +Mo GTH-PBE0-q14 GTH-HYB-q14 + 3 6 5 0 + 0.43064119171061 2 29.32102650670259 -4.80483287524899 + 3 + 0.31965033633187 2 0.12150210630104 2.76200116087461 + -3.55902387888448 + 0.42319493350798 2 -0.18480919295122 -0.72874244626632 + 0.86334927633525 + 0.42087608961763 2 1.21667267254061 -2.68646756239123 + 3.04396694191666 + 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0 + 0.43111975150987 2 27.74049843506821 -5.13680913545838 + 3 + 0.31655486030481 2 -0.31601472196459 3.71549052064524 + -4.79521326371757 + 0.43971986580461 2 0.11104391798670 -1.27757283948438 + 1.51366897848494 + 0.43811081622225 2 1.50925783692669 -2.94305569014188 + 3.33463687935592 + +Rh GTH-PBE0-q9 GTH-HYB-q9 + 1 0 8 0 + 0.60446456149035 1 4.74070968386003 + 3 + 0.61418620946200 2 4.99600624057874 -1.92979892429782 + 2.51267523996024 + 0.69476015697385 2 2.58401313185074 -1.27989019628063 + 1.51578092132523 + 0.37008023175397 2 -16.80285975383213 14.71821722213055 + -16.68896482000961 + +Rh GTH-PBE0-q17 GTH-HYB-q17 + 3 6 8 0 + 0.42842520612271 2 25.87806515172469 -4.90641817872346 + 3 + 0.32516394030041 2 -0.66156553200977 3.89281360402188 + -4.81434594353470 + 0.38422556846447 2 -0.91568830604797 -0.00570178622687 + 0.00745730942545 + 0.43434573095321 2 1.57178448619001 -3.01217249019836 + 3.41297694865990 + +Pd GTH-PBE0-q10 GTH-HYB-q10 + 1 0 9 0 + 0.59843131025832 1 5.31408631044058 + 3 + 0.59146868883493 2 5.34938647456911 -2.06239016000362 + 2.63823231924931 + 0.66166253831106 2 2.74032398497128 -1.51135287578910 + 1.84775415507685 + 0.43848411593728 2 -3.72231270061125 -0.80738893218945 + 0.81573866804340 + +Pd GTH-PBE0-q18 GTH-HYB-q18 + 2 6 10 0 + 0.41483156974856 2 26.07643102665077 -4.80812209721901 + 3 + 0.31392211658741 2 -0.16108893753446 4.38486574241950 + -5.58314492872822 + 0.42106112738585 2 -0.04114491061354 -1.07795080817847 + 1.26632830770458 + 0.44079443289907 2 1.63035583943482 -3.09368865287303 + 3.50157737105594 +Ag GTH-PBE0-q1 GTH-HYB-q1 + 1 0 0 0 + 0.50802017492994 1 -0.54292369761194 + 3 + 0.83778955636234 3 0.74784882815703 0.12557960606063 -0.06394621957591 + -0.43210006841902 0.24639363868995 + -0.34950226348935 + 0.93514361522882 2 0.51355576014448 0.01596438446320 + -0.33896581664808 + 1.16633048198313 1 -0.04574040230135 + +Ag GTH-PBE0-q11 GTH-HYB-q11 + 1 0 10 0 + 0.57051548685445 1 -0.09902041556941 + 3 + 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GTH-PBE0-q13 GTH-HYB-q13 + 2 1 10 0 + 0.53199624504295 1 2.75583080671391 + 3 + 0.47969206411172 3 11.28770235017640 -6.57349292624193 1.50685079113497 + 10.95152074746693 -3.89069091579510 + 3.09094935931690 + 0.57138592827629 2 4.80323118904018 -2.21705571168694 + 2.63722279943672 + 0.37704169412738 2 -4.00786962487250 -0.84012922781875 + 0.95152969036625 + +In GTH-PBE0-q21 GTH-HYB-q21 + 4 7 10 0 + 0.39615940566393 3 24.12735014043723 -4.32241279127189 -0.06849040765218 + 3 + 0.31965221942948 2 0.69299589660078 4.28491149498402 + -5.73722533457192 + 0.39605863141660 2 -0.16630393881574 -0.61441767361260 + 0.66114191841216 + 0.45465668843642 2 1.75101522323812 -3.09368835064100 + 3.55958781983036 + +Sn GTH-PBE0-q4 GTH-HYB-q4 + 2 2 0 0 + 0.60250465201545 1 6.21263833738331 + 3 + 0.56874605826694 3 1.56461730431162 1.46995739917850 -1.17853010300458 + -3.81408699034861 3.04308068471527 + -2.41482930801345 + 0.63873813118572 2 0.52285149352146 0.40321234391824 + -0.47776446525932 + 0.98021827275691 1 0.19637716765051 + +Sn GTH-PBE0-q14 GTH-HYB-q14 + 2 2 10 0 + 0.52075828252225 1 3.15029412306444 + 3 + 0.47833781411648 3 11.03238361922107 -6.57351240599243 1.50686634807257 + 10.70484675624732 -3.89070744657734 + 3.04272888301357 + 0.56318223175774 2 4.65491519558324 -2.21706753747295 + 2.58773418043698 + 0.37810562957362 2 -3.95714736864954 -0.84012824117957 + 0.95280903011065 + +Sn GTH-PBE0-q22 GTH-HYB-q22 + 4 8 10 0 + 0.39146716405196 3 24.16868463241103 -4.62168571063043 -0.08865980747581 + 3 + 0.31973634999738 2 0.73072838533822 4.28490847123317 + -5.74621939277471 + 0.38471215420847 2 -0.12301176044749 -0.61441783168889 + 0.66314595541886 + 0.45368377182797 2 1.75140685311970 -3.09368813607650 + 3.59498667559601 + +Sb GTH-PBE0-q5 GTH-HYB-q5 + 2 3 0 0 + 0.58737300085018 2 7.78618875887735 -0.01031229687603 + 3 + 0.55823161780698 3 1.44936917852759 1.26138137514526 -0.92320643728395 + -3.12764073254119 2.38377489526980 + -1.89001253480294 + 0.62138187461410 2 0.55814792582786 0.30486534327961 + -0.36313529580355 + 0.88235919001753 1 0.25986482729674 + +Sb GTH-PBE0-q15 GTH-HYB-q15 + 2 3 10 0 + 0.50487390609761 1 3.30758051797580 + 3 + 0.47751052482469 3 11.17249402813559 -6.57350903210994 1.50686497092028 + 10.70566034061798 -3.89070734339947 + 2.85910244881589 + 0.54733381599840 2 4.66110563882994 -2.21706690518403 + 2.58669131803780 + 0.38015394895180 2 -3.81111585724043 -0.84012852670136 + 0.95278346675863 + +Sb GTH-PBE0-q23 GTH-HYB-q23 + 4 9 10 0 + 0.38564172004109 3 24.18386183210129 -4.56547037007209 -0.16195628533373 + 3 + 0.32428329125072 2 0.71586296336812 4.28490985032661 + -5.81961152277513 + 0.38389298798265 2 -0.13697903283234 -0.61441780951555 + 0.71723930254037 + 0.44856581319806 2 1.76125710645280 -3.09368850504239 + 3.59147311147154 + +Te GTH-PBE0-q6 GTH-HYB-q6 + 2 4 0 0 + 0.57343022542948 2 8.60957417444172 -0.02534912452473 + 3 + 0.57607318076947 3 1.38733300149565 0.97904211145183 -0.48652580145062 + -2.05235824014139 1.25573766075236 + -0.99528687210704 + 0.58947360841012 2 0.76373228558752 0.32398798007347 + -0.39416067897667 + 0.80400219284452 1 0.33288293060172 + +Te GTH-PBE0-q16 GTH-HYB-q16 + 2 4 10 0 + 0.50346956549268 1 3.53174801937635 + 3 + 0.47252877113727 3 11.03733419716280 -6.57350867998339 1.50686578155223 + 10.70352637355877 -3.89070677550939 + 2.70856800129348 + 0.52928652859083 2 4.57332243319924 -2.21706620242192 + 2.59635350340785 + 0.38550494172305 2 -3.81934140040279 -0.84012785698510 + 0.85297305605126 + +Te GTH-PBE0-q24 GTH-HYB-q24 + 4 10 10 0 + 0.38416007821120 3 24.16766587553985 -4.38560683824319 -0.36040441315003 + 3 + 0.32245964658674 2 0.79734580137142 4.28491027302847 + -5.89211204532462 + 0.34353961662934 2 -0.19036306001347 -0.61441762578327 + 0.67188786679236 + 0.45317002060594 2 1.75487723664600 -3.09368861736335 + 3.69447644156298 + +I GTH-PBE0-q7 GTH-HYB-q7 + 2 5 0 0 + 0.55638070081352 1 8.10341471866546 + 3 + 0.53246200002144 3 2.32875476441843 1.00399549511324 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3.83454938529570 + 0.63935768933537 2 3.50642777740271 -1.72279131494822 + 2.03818171688725 + 0.40842465762247 2 -8.61396361793033 5.00756430280148 + -5.77835782742904 + +Hg GTH-PBE0-q20 GTH-HYB-q20 + 4 6 10 0 + 0.49183599747192 2 7.15304535049555 0.46355794713638 + 3 + 0.29455906392265 3 -5.75010236797051 26.10502327693974 -15.17621710349779 + -58.38226532280054 39.18481754544283 + -31.30351545850332 + 0.36470096562045 3 -5.90360741137324 4.73148920678418 2.92707137613307 + -0.72361878639024 -6.92677258441547 + 4.86124665094224 + 0.35395517668345 2 -8.72453912571570 9.49191276663876 + -10.76225477339752 + +Tl GTH-PBE0-q3 GTH-HYB-q3 + 2 1 0 0 + 0.62647368996369 1 -1.20660372230836 + 3 + 0.75425159594019 3 1.88170940571513 0.11761501260729 -0.19062689387261 + -0.28332510159270 0.49219565147667 + -0.75278623903067 + 0.90689699948709 2 0.75993496288795 0.24793529655134 + -0.54081826599429 + 1.06353147551937 1 0.29464540403369 + +Tl GTH-PBE0-q13 GTH-HYB-q13 + 2 1 10 0 + 0.54949437444551 1 12.44640827784958 + 3 + 0.51411085490839 2 7.41273994277269 -2.86298734109749 + 3.70705243180473 + 0.58159466576799 2 4.82880414562003 -3.67321372829693 + 4.37371926053054 + 0.39714534724662 2 -11.01554724124619 6.42159595383396 + -7.28066338719119 + +Tl GTH-PBE0-q21 GTH-HYB-q21 + 4 7 10 0 + 0.48228715432011 2 7.16535619511412 0.45794938017063 + 3 + 0.29070341183403 3 -5.74842546176601 26.10502658453589 -15.17621990757262 + -58.38126277853097 39.18481546056766 + -31.30618060989302 + 0.37208527856211 3 -5.90313084339780 4.73149478347705 2.92706635086560 + -0.68981818175140 -6.92676987610893 + 4.86977645292901 + 0.34775200888636 2 -8.73118388020457 9.49191072152406 + -10.79745918677548 + +Pb GTH-PBE0-q4 GTH-HYB-q4 + 2 2 0 0 + 0.62364000090222 1 0.77221004541627 + 3 + 0.70898481414446 3 1.98037479242385 0.06388697414931 -0.19665742345251 + -0.15036792738725 0.50776957859056 + -0.77941908028868 + 0.84976932517943 2 0.88734716146093 0.22860202411359 + -0.50575315515017 + 0.97200093928749 1 0.46662589482662 + +Pb GTH-PBE0-q14 GTH-HYB-q14 + 2 2 10 0 + 0.53143611291315 2 12.35492772583736 0.08763839849296 + 3 + 0.49543734036331 2 8.43300755672636 -3.44003639039893 + 4.37224087371150 + 0.57153121837397 2 4.99394068046858 -2.89631051820598 + 3.43342891748414 + 0.40482417973876 2 -7.02630104994527 1.83782695933137 + -2.08559496496839 + +Pb GTH-PBE0-q22 GTH-HYB-q22 + 4 8 10 0 + 0.47371681419328 2 7.16687246987888 0.46070473872242 + 3 + 0.28877730835026 3 -5.75048490578438 26.10502182327107 -15.17621262567686 + -58.38174616753566 39.18480346895358 + -31.34567878787686 + 0.37255750557032 3 -5.90348507623183 4.73149153049708 2.92706739842061 + -0.70009384522400 -6.92677075336289 + 4.88435862159497 + 0.34744526642432 2 -8.72582945129158 9.49190998548023 + -10.79448383032680 + +Bi GTH-PBE0-q5 GTH-HYB-q5 + 2 3 0 0 + 0.61128441938872 1 6.68384428004927 + 3 + 0.67892565535151 3 1.37759417063711 0.19895415852839 -0.11491887270656 + -0.49279699040239 0.29671919754649 + -0.46104945045358 + 0.79885508055645 2 0.66819079503028 0.17027009399781 + -0.37555450814866 + 0.93471267207946 1 0.38573665209520 + +Bi GTH-PBE0-q15 GTH-HYB-q15 + 2 3 10 0 + 0.49575351030461 3 13.04445202017030 0.36104002719347 0.01315257283195 + 3 + 0.48213958647848 2 9.34567567430157 -3.94512154993918 + 5.11961536582392 + 0.55002423744642 2 5.77422112027252 -3.17707724180020 + 3.77100547506380 + 0.39305737093862 2 -6.13531008233501 0.92523271816507 + +Bi GTH-PBE0-q23 GTH-HYB-q23 + 4 9 10 0 + 0.46410586446270 2 7.16397040233069 0.45311262721551 + 3 + 0.28687519025442 3 -5.74876593430303 26.10501675618612 -15.17620866097014 + -58.39055545075936 39.18480578253477 + -31.36054775254877 + 0.37824034734210 3 -5.89693085061748 4.73149195995514 2.92707002105831 + -0.69614846402099 -6.92677426137030 + 4.88328677931254 + 0.34948065369247 2 -8.72254786204932 9.49191211399442 + -10.78119092988928 + +Po GTH-PBE0-q6 GTH-HYB-q6 + 2 4 0 0 + 0.59227260590978 2 8.11685921457819 -0.00287540184852 + 3 + 0.80468296000970 3 0.32319496485814 0.10537777450781 0.52811380519156 + 0.72216867022260 -1.36353978532723 + 1.07439925472915 + 0.81435842095458 2 0.13711245287733 0.37530593028209 + -0.44505230268145 + 0.87752459001074 1 0.46099252226611 + +Po GTH-PBE0-q16 GTH-HYB-q16 + 2 4 10 0 + 0.49743540214922 3 13.05694114062113 0.33153933895338 -0.06744578603329 + 3 + 0.47887939734773 2 9.34614745865130 -3.94512051753591 + 5.12201954764482 + 0.54474232197144 2 5.74746150865124 -3.17707859396190 + 3.73962768950176 + 0.38845126405265 2 -6.12101174308600 0.92523255535845 + -1.05673345756731 + +Po GTH-PBE0-q24 GTH-HYB-q24 + 4 10 10 0 + 0.45372801033635 2 7.27792043427947 0.28798287227207 + 3 + 0.28381004451473 3 -5.83443313963630 26.10502106674624 -15.17621119261499 + -58.39220672323978 39.18480629457009 + -31.36019891143830 + 0.38157344915130 3 -5.82331968697793 4.73149053524791 2.92707150061591 + -0.70496021568301 -6.92677409374979 + 4.83535670965798 + 0.35031168212059 2 -8.78072485948818 9.49191241723744 + -10.77898406186207 + +At GTH-PBE0-q7 GTH-HYB-q7 + 2 5 0 0 + 0.57854570100851 1 14.03823047722140 + 3 + 0.67537379951655 3 -0.38752902723062 0.66111842890757 0.27883962554547 + -0.39764791806750 -0.71995437852988 + 0.57343910899059 + 0.64086765999482 2 0.25345712474904 0.32623089975271 + -0.39584535773553 + 0.86810792372362 1 0.37743887453860 + +At GTH-PBE0-q17 GTH-HYB-q17 + 2 5 10 0 + 0.49711470676275 3 13.05959922753461 0.36237708068645 -0.05189687080116 + 3 + 0.46509989203309 2 9.33659926409890 -3.94512039823949 + 5.11916032583543 + 0.52861733058444 2 5.77724806099073 -3.17707666720248 + 3.76960483510735 + 0.39184496841392 2 -6.13476574663646 0.92523284488507 + -1.05548295601370 + +At GTH-PBE0-q25 GTH-HYB-q25 + 4 11 10 0 + 0.44569764417885 2 7.28653159905284 0.22431981275979 + 3 + 0.28100128452649 3 -5.88162499489847 26.10502865006526 -15.17622023462096 + -58.39110987109811 39.18480825945940 + -31.52429232631016 + 0.37651351859992 3 -5.80802301131739 4.73149335004363 2.92707006852837 + -0.69791521459452 -6.92677784272569 + 4.71857480622526 + 0.35317075774170 2 -8.77621410364351 9.49191152104909 + -10.90564444898982 + +Rn GTH-PBE0-q8 GTH-HYB-q8 + 2 6 0 0 + 0.56658964137194 1 16.14150873076002 + 3 + 0.63513250807732 3 -0.57892548857852 0.80314766440409 0.29737178069752 + -0.54930653494691 -0.76783445018935 + 0.61113917597902 + 0.64420536238912 2 0.16105077276862 0.30517448509091 + -0.37271255355224 + 0.80622847694103 1 0.46754852232680 + +Rn GTH-PBE0-q18 GTH-HYB-q18 + 2 6 10 0 + 0.50322128224708 3 13.12919536780443 0.17808032059250 -0.16994331708627 + 3 + 0.46679019385034 2 9.39536355533251 -3.94512093960064 + 5.00251871755564 + 0.52929002974366 2 5.76636688943086 -3.17707738827436 + 3.69110364545208 + 0.39189113777838 2 -6.03902350428643 0.92523279490258 + -1.05651716824735 + +Rn GTH-PBE0-q26 GTH-HYB-q26 + 4 12 10 0 + 0.43476218264302 2 7.30080803216218 0.18855255700726 + 3 + 0.27659215878088 3 -5.82982179947157 26.10502824202147 -15.17622215989957 + -58.40476567218267 39.18480838309099 + -31.68950961214898 + 0.37190800909793 3 -5.78553697182725 4.73149295708939 2.92706822576379 + -0.71241188656383 -6.92677562083924 + 4.59274015984588 + 0.35162219194526 2 -8.79900625798071 9.49190967318642 + -11.08064146108636 + + +################################################################################ diff --git a/data/POTENTIAL_UZH_2026.1 b/data/POTENTIAL_UZH_2026.1 deleted file mode 100644 index e5b95e3db7..0000000000 --- a/data/POTENTIAL_UZH_2026.1 +++ /dev/null @@ -1,8052 +0,0 @@ -################################################################################ -# -# All-electron (full nuclear potential) definitions in the GTH-format: -# -# Element symbol Name of the potential Alias names -# n_elec(s) n_elec(p) n_elec(d) ... -# r_loc 0 -# -# n_elec : Number of electrons for each angular momentum quantum number -# (electronic configuration -> s p d ...) -# r_loc : Radius for the local part defined by the Gaussian function -# exponent alpha_erf -# -################################################################################ -# -H ALLELECTRON ALL - 1 0 0 - 0.20000000 0 -# -He ALLELECTRON ALL - 2 0 0 - 0.20000000 0 -# -Li ALLELECTRON ALL - 3 0 0 - 0.40000000 0 -# -Be ALLELECTRON ALL - 4 0 0 - 0.32500000 0 -# -B ALLELECTRON ALL - 4 1 0 - 0.43392956 0 -# -C ALLELECTRON ALL - 4 2 0 - 0.34883045 0 -# -N ALLELECTRON ALL - 4 3 0 - 0.28917923 0 -# -O ALLELECTRON ALL - 4 4 0 - 0.24762086 0 -# -F ALLELECTRON ALL - 4 5 0 - 0.21852465 0 -# -Ne ALLELECTRON ALL - 4 6 0 - 0.19000000 0 -# -Na ALLELECTRON ALL - 5 6 0 - 0.24631780 0 -# -Mg ALLELECTRON ALL - 6 6 0 - 0.21094954 0 -# -Al ALLELECTRON ALL - 6 7 0 - 0.45000000 0 -# -Si ALLELECTRON ALL - 6 8 0 - 0.44000000 0 -# -P ALLELECTRON ALL - 6 9 0 - 0.43000000 0 -# -S ALLELECTRON ALL - 6 10 0 - 0.42000000 0 -# -Cl ALLELECTRON ALL - 6 11 0 - 0.41000000 0 -# -Ar ALLELECTRON ALL - 6 12 0 - 0.40000000 0 -# -K ALLELECTRON ALL - 7 12 0 - 0.40000000 0 -# -Ca ALLELECTRON ALL - 8 12 0 - 0.39000000 0 -# -Sc ALLELECTRON ALL - 8 12 1 - 0.38500000 0 -# -Ti ALLELECTRON ALL - 8 12 2 - 0.3800000 0 -# -V ALLELECTRON ALL - 8 12 3 - 0.37500000 0 -# -Cr ALLELECTRON ALL - 8 12 4 - 0.37000000 0 -# -Mn ALLELECTRON ALL - 8 12 5 - 0.36500000 0 -# -Fe ALLELECTRON ALL - 8 12 6 - 0.36000000 0 -# -Co ALLELECTRON ALL - 8 12 7 - 0.35500000 0 -# -Ni ALLELECTRON ALL - 8 12 8 - 0.35000000 0 -# -Cu ALLELECTRON ALL - 8 12 9 - 0.53000000 0 -# -Zn ALLELECTRON ALL - 8 12 10 - 0.34000000 0 -# -Ga ALLELECTRON ALL - 8 13 10 - 0.49000000 0 -# -Ge ALLELECTRON ALL - 8 14 10 - 0.54000000 0 -# -As ALLELECTRON ALL - 8 15 10 - 0.52000000 0 -# -Se ALLELECTRON ALL - 8 16 10 - 0.51000000 0 -# -Br ALLELECTRON ALL - 8 17 10 - 0.50000000 0 -# -Kr ALLELECTRON ALL - 8 18 10 - 0.50000000 0 -# -################################################################################ -# -# GTH POTENTIALS OPTIMIZED USING THE UZH PROTOCOL -################################################################################ -# -# HISTORY: -# Version 1.0 May 2021 PBE:GGA -# SCAN:MGGA -# PBE0:HYB -# -################################################################################ -# -# GTH Pseudopotentials optimized for PBE -# -# &METHOD -# METHOD_TYPE KOHN-SHAM -# RELATIVISTIC DKH(3) -# &XC -# &XC_FUNCTIONAL PBE -# &END XC_FUNCTIONAL -# &END XC -# &END METHOD -# -# &POTENTIAL -# CONFINEMENT_TYPE BARRIER -# CONFINEMENT 200. 4.0 12.0 -# &END POTENTIAL -# -# &POWELL -# WEIGHT_PSIR0 0.0 -# TARGET_POT_SEMICORE [eV] 0.003000 -# TARGET_POT_VALENCE [eV] 0.000300 -# TARGET_POT_VIRTUAL [eV] 0.003000 -# &END -# -# Pseudopotential form -# -# Atom Zcore Zval NC NPS NPP NPD NPF -# 1 H 0 1 2 0 0 0 0 -# 2 He 0 2 2 0 0 0 0 -# 3 Li 2 1 2 1 1 0 0 -# 0 3 4 0 0 0 0 -# 4 Be 2 2 2 1 1 0 0 -# 0 4 4 0 0 0 0 -# 5 B 2 3 2 1 0 0 0 -# 6 C 2 4 2 1 0 0 0 -# 7 N 2 5 2 1 0 0 0 -# 8 O 2 6 2 1 0 0 0 -# 9 F 2 7 2 1 0 0 0 -# 10 Ne 2 8 3 2 1 0 0 -# 11 Na 10 1 1 2 1 0 0 -# 2 9 2 1 1 0 0 -# 12 Mg 10 2 1 2 1 0 0 -# 2 10 2 1 1 0 0 -# 13 Al 10 3 1 2 1 0 0 -# 14 Si 10 4 1 2 1 0 0 -# 15 P 10 5 1 2 1 0 0 -# 16 S 10 6 1 2 1 0 0 -# 17 Cl 10 7 1 2 1 0 0 -# 18 Ar 10 8 1 2 1 0 0 -# 19 K 18 1 1 3 2 1 0 -# 10 9 2 2 2 0 0 -# 20 Ca 18 2 1 3 2 1 0 -# 10 10 2 2 2 1 0 -# 21 Sc 18 3 1 3 2 1 0 -# 10 11 2 2 2 1 0 -# 22 Ti 18 4 0 3 2 1 0 -# 10 12 2 2 2 1 0 -# 23 V 18 5 0 3 2 1 0 -# 10 13 2 2 2 1 0 -# 24 Cr 18 6 0 3 2 1 0 -# 10 14 2 2 2 1 0 -# 25 Mn 18 7 0 3 2 1 0 -# 10 15 2 2 2 1 0 -# 26 Fe 18 8 1 3 2 1 0 -# 10 16 2 2 2 1 0 -# 27 Co 18 9 1 3 2 1 0 -# 10 17 2 2 2 1 0 -# 28 Ni 18 10 1 3 2 1 0 -# 10 18 2 2 2 1 0 -# 29 Cu 28 1 0 3 2 1 0 -# 18 11 0 3 2 1 0 -# 10 19 2 2 2 1 0 -# 30 Zn 28 2 1 3 2 1 0 -# 18 12 0 3 2 1 0 -# 10 20 2 2 2 1 0 -# 31 Ga 28 3 0 3 2 1 0 -# 18 13 0 3 2 1 0 -# 10 21 3 2 2 1 0 -# 32 Ge 28 4 0 3 2 1 0 -# 18 14 0 3 2 1 0 -# 10 22 2 2 2 1 0 -# 33 As 28 5 0 3 2 1 0 -# 18 15 0 3 2 1 0 -# 10 23 2 2 2 1 0 -# 34 Se 28 6 2 3 2 1 0 -# 18 16 0 3 2 1 0 -# 10 24 2 2 2 1 0 -# 35 Br 28 7 1 3 2 1 0 -# 18 17 0 3 2 1 0 -# 10 25 2 2 2 1 0 -# 36 Kr 28 8 0 3 2 1 0 -# 18 18 1 3 2 1 0 -# 10 26 2 2 2 1 0 -# 37 Rb 36 1 2 3 2 1 0 -# 28 9 2 2 2 1 0 -# 38 Sr 36 2 2 3 2 1 0 -# 28 10 2 2 2 1 0 -# 39 Y 36 3 2 3 2 2 0 -# 28 11 3 2 2 2 0 -# 40 Zr 36 4 2 3 2 2 0 -# 28 12 2 2 2 2 0 -# 41 Nb 36 5 2 2 2 2 0 -# 28 13 2 2 2 2 0 -# 42 Mo 36 6 2 2 2 2 0 -# 28 14 2 2 2 2 0 -# 43 Tc 36 7 2 2 2 2 0 -# 28 15 2 2 2 2 0 -# 44 Ru 36 8 1 2 2 2 0 -# 28 16 2 2 2 2 0 -# 45 Rh 36 9 1 2 2 2 0 -# 28 17 2 2 2 2 0 -# 46 Pd 36 10 1 2 2 2 0 -# 28 18 2 2 2 2 0 -# 47 Ag 46 1 1 3 2 1 0 -# 36 11 1 3 2 2 0 -# 28 19 3 2 2 2 0 -# 48 Cd 46 2 1 3 2 1 0 -# 36 12 1 3 2 2 0 -# 28 20 3 2 2 2 0 -# 49 In 46 3 1 3 2 1 0 -# 36 13 1 3 2 2 0 -# 28 21 3 2 2 2 0 -# 50 Sn 46 4 1 3 2 1 0 -# 36 14 1 3 2 2 0 -# 28 22 3 2 2 2 0 -# 51 Sb 46 5 1 3 2 1 0 -# 36 15 1 3 2 2 0 -# 28 23 3 2 2 2 0 -# 52 Te 46 6 1 3 2 1 0 -# 36 16 1 3 2 2 0 -# 28 24 3 2 2 2 0 -# 53 I 46 7 1 3 2 1 0 -# 36 17 1 3 2 2 0 -# 28 25 3 2 2 2 0 -# 54 Xe 46 8 1 3 2 1 0 -# 36 18 1 3 2 2 0 -# 28 26 3 2 2 2 0 -# 55 Cs 54 1 0 3 2 1 0 -# 46 9 2 2 2 1 1 -# 56 Ba 54 2 1 3 2 1 0 -# 46 10 2 2 2 1 1 -# 57 La 54 3 -# 46 11 3 2 2 1 1 -# 28 29 -# 58 Ce 54 4 -# 46 12 2 2 2 1 1 -# 28 30 2 2 3 1 1 -# 59 Pr 54 5 -# 46 13 2 2 2 1 1 -# 28 31 -# 60 Nd 54 6 -# 46 14 2 2 2 1 1 -# 28 32 -# 61 Pm 54 7 -# 46 15 2 2 2 1 1 -# 28 33 -# 62 Sm 54 8 -# 46 16 2 2 2 1 1 -# 28 34 -# 63 Eu 54 9 -# 46 17 2 2 2 1 1 -# 28 35 -# 64 Gd 54 10 -# 46 18 2 2 2 1 1 -# 28 36 -# 65 Tb 54 11 -# 46 19 2 2 2 1 1 -# 28 37 -# 66 Dy 54 12 -# 46 20 2 2 2 1 1 -# 28 38 -# 67 Ho 54 13 -# 46 21 2 2 2 1 1 -# 28 39 -# 68 Er 54 14 -# 46 22 2 2 2 1 1 -# 28 40 -# 69 Tm 54 15 -# 46 23 2 2 2 1 1 -# 28 41 -# 70 Yb 54 16 -# 46 24 2 2 2 1 1 -# 28 42 -# 71 Lu 54 17 -# 46 25 2 2 2 1 1 -# 28 43 -# 72 Hf 68 4 -# 60 12 2 3 2 2 0 -# 73 Ta 68 5 1 2 2 2 0 -# 60 13 2 3 2 2 0 -# 74 W 68 6 1 2 2 2 0 -# 60 14 2 3 2 2 0 -# 75 Re 68 7 1 2 2 2 0 -# 60 15 2 3 2 2 0 -# 76 Os 68 8 1 2 2 2 0 -# 60 16 2 3 2 2 0 -# 77 Ir 68 9 1 2 2 2 0 -# 60 17 2 3 2 2 0 -# 78 Pt 68 10 1 2 2 2 0 -# 60 18 2 3 2 2 0 -# 79 Au 78 1 2 3 3 0 0 -# 68 11 1 2 2 2 0 -# 60 19 2 3 3 2 0 -# 80 Hg 78 2 1 3 2 1 0 -# 68 12 1 2 2 2 0 -# 60 20 2 3 3 2 0 -# 81 Tl 78 3 1 3 2 1 0 -# 68 13 1 2 2 2 0 -# 60 21 2 3 3 2 0 -# 82 Pb 78 4 1 3 2 1 0 -# 68 14 1 2 2 2 0 -# 60 22 2 3 3 2 0 -# 83 Bi 78 5 1 3 2 1 0 -# 68 15 1 2 2 2 0 -# 60 23 2 3 3 2 0 -# 84 Po 78 6 1 3 2 1 0 -# 68 16 3 2 2 2 0 -# 60 24 2 3 3 2 0 -# 85 At 78 7 1 3 2 1 0 -# 68 17 3 2 2 2 0 -# 60 25 2 3 3 2 0 -# 86 Rn 78 8 1 3 2 1 0 -# 68 18 3 2 2 2 0 -# 60 26 2 3 3 2 0 -# -# -# Current maximal deviations [eV] -# -# Atom Q SC VA U1 -# 1 H 1 == -0.000054 0.000082 ***** -# 0.000217 -# 2 He 2 == -0.000024 0.000185 ***** -# 0.000375 -# 3 Li 1 == 0.000300 -0.002538 ***** -# -0.003000 -# 0.002841 -# 3 Li 3 0.003029 -0.000295 -0.000187 ***** -# 0.000325 -# 0.000070 -# 4 Be 2 == 0.000296 -0.001783 ***** -# 0.000147 -# 0.000781 -# 4 Be 4 -0.002248 -0.000107 0.000133 ***** -# 0.002341 -# 0.000028 -# 5 B 3 == 0.000064 -0.000847 ***** -# 0.000106 0.000688 -# -0.000070 -# 6 C 4 == 0.000269 -0.000940 ***** -# 0.000289 -0.000357 -# 0.000120 -# 7 N 5 == 0.000083 -0.001012 ***** -# 0.000031 0.000301 -# -0.000053 -# 8 O 6 == 0.000253 -0.001224 ***** -# 0.000152 0.000346 -# 0.000072 -# 9 F 7 == -0.000292 -0.001222 ***** -# -0.000299 0.000423 -# 0.000012 -# 10 Ne 8 == -0.000265 -0.001346 ***** -# -0.000287 0.000446 -# 0.000278 -# 11 Na 1 == -0.000497 0.049640 **** -# -0.001737 -# -0.033190 -# 11 Na 9 -0.000887 0.000297 0.000352 **** -# 0.001956 -0.001037 -# -0.000017 -# 12 Mg 2 == 0.000310 -0.007195 **** -# 0.000795 -# 0.005969 -# 12 Mg 10 -0.001474 0.000090 0.000071 **** -# 0.000118 -0.001967 -# 0.000154 -# 13 Al 3 == -0.000188 -0.004434 ** -# -0.000310 -0.002350 -# -0.003145 -# 14 Si 4 == -0.000084 -0.004776 ** -# -0.000307 -0.001996 -# -0.002828 -# 15 P 5 == 0.000301 -0.005050 ** -# -0.000302 -0.001854 -# -0.003403 -# 16 S 6 == 0.000283 -0.005487 **** -# -0.000306 -0.001678 -# -0.003432 -# 17 Cl 7 == 0.000301 -0.005960 **** -# -0.000305 -0.001586 -# -0.003840 -# 18 Ar 8 == 0.000292 -0.007130 **** -# -0.000298 -0.001556 -# -0.004483 -# 19 K 1 == 0.000501 0.115530 **** -# -0.003069 -# 0.003087 -# 19 K 9 -0.003254 0.000355 -0.003474 **** -# 0.003286 -0.004640 -# 0.015562 -# 20 Ca 2 == -0.000571 0.082232 * -# 0.003010 -# -0.001955 -# 20 Ca 10 -0.003306 0.000326 -0.005093 * -# 0.003269 -0.011138 -# 21 Sc 3 == -0.000770 0.050705 * -# -0.000400 -0.003016 -# 0.006379 -# 21 Sc 11 -0.010901 0.001566 -0.005038 * -# 0.006424 0.000453 0.005359 -# 0.000931 -# 22 Ti 4 == -0.000651 0.035310 * -# -0.000355 -0.003024 -# -0.000865 -# 22 Ti 12 -0.009783 0.001321 -0.003647 * -# 0.004874 0.000454 0.018281 -# 0.002126 -# 23 V 5 == -0.000423 0.016143 * -# -0.000337 -0.002998 -# 0.001374 -# 23 V 13 -0.007824 0.001171 -0.003655 * -# 0.005039 0.000461 0.027741 -# 0.003242 -# 24 Cr 6 == -0.000421 0.000405 * -# -0.000344 -0.002958 -# 0.008972 -# 24 Cr 14 -0.008696 0.001635 -0.001580 * -# 0.006117 0.000577 0.080506 -# 0.004643 -# 25 Mn 7 == -0.000384 0.019516 * -# -0.000312 -0.002956 -# -0.005344 -# 25 Mn 15 -0.004441 0.000711 -0.002985 * -# 0.003491 0.000387 0.048117 -# 0.002831 -# 26 Fe 8 == -0.000365 0.010458 * -# -0.000314 -0.006700 -# -0.002440 -# 26 Fe 16 -0.004467 0.000659 -0.002115 * -# 0.003453 0.000375 0.013160 -# 0.002255 -# 27 Co 9 == -0.000431 0.014951 * -# -0.000350 -0.002976 -# -0.005607 -# 27 Co 17 -0.005075 0.000799 -0.002984 * -# 0.003660 0.000388 0.021670 -# 0.002823 -# 28 Ni 10 == -0.000386 0.010200 * -# -0.000326 -0.003003 -# -0.002721 -# 28 Ni 18 -0.004817 0.000687 -0.002875 * -# 0.003627 0.000386 0.005679 -# 0.003058 -# 29 Cu 1 == -0.000408 0.039452 * -# -0.000369 -# -0.004053 -# 29 Cu 11 == -0.000333 -0.002797 * -# -0.000312 -0.001890 -# 0.005998 -# 29 Cu 19 -0.005049 0.000697 -0.001574 * -# 0.003440 0.000378 -0.000029 -# 0.002485 -# 30 Zn 2 == -0.000299 0.024978 * -# 0.003236 -# 0.002776 -# 30 Zn 12 == -0.000337 -0.002500 * -# -0.000311 -0.002848 -# 0.004639 -# 30 Zn 20 -0.004627 0.000785 -0.001300 * -# 0.003367 0.000414 0.030802 -# 0.001983 -# 31 Ga 3 == 0.000314 -0.000220 * -# 0.000343 0.000732 -# -0.000902 -# 31 Ga 13 0.002940 -0.000300 -0.002457 * -# -0.000148 -0.001596 -# 0.007150 -# 31 Ga 21 0.003816 -0.000485 0.000018 * -# 0.003299 -0.000584 0.002971 -# 0.004321 -# 32 Ge 4 == 0.000045 -0.000358 * -# -0.000303 -0.001237 -# -0.000438 -# 32 Ge 14 0.004630 0.000428 -0.008268 * -# 0.000610 -0.014387 -# 0.036503 -# 32 Ge 22 0.004886 -0.000581 -0.005781 * -# 0.003596 -0.001501 0.000383 -# 0.014810 -# 33 As 5 == 0.000293 -0.006977 * -# -0.000309 -0.002733 -# -0.000498 -# 33 As 15 0.004494 0.000460 -0.005654 * -# 0.001220 -0.019893 -# 0.073982 -# 33 As 23 -0.003805 0.000477 -0.019286 * -# 0.004557 0.001024 -0.001197 -# 0.029113 -# 34 Se 6 == 0.000299 -0.008583 * -# -0.000237 -0.001572 -# -0.000188 -# 34 Se 16 0.004201 0.000405 -0.018541 * -# 0.001093 -0.035719 -# 0.163287 -# 34 Se 24 -0.003990 0.000472 -0.032335 * -# -0.004310 0.001383 -0.001306 -# 0.052048 -# 35 Br 7 == 0.000296 -0.014704 * -# -0.000285 -0.001571 -# 0.000031 -# 35 Br 17 0.004587 0.000521 -0.025078 * -# 0.001762 -0.032280 -# 0.217335 -# 35 Br 25 -0.004438 0.000545 -0.075369 * -# -0.005354 0.001853 -0.001142 -# 0.068410 -# 36 Kr 8 == 0.000301 -0.018850 * -# 0.000310 -0.001686 -# 0.000099 -# 36 Kr 18 0.003800 0.000433 -0.068878 * -# 0.001300 -0.023474 -# 0.210639 -# 36 Kr 26 -0.004173 0.000364 -0.028006 * -# 0.003153 0.000620 -0.009789 -# 0.131931 -# 37 Rb 1 == -0.000491 0.035420 -# -0.002601 -# -0.002358 -# 37 Rb 9 -0.003762 0.000399 -0.000153 -# 0.003816 0.001197 -# 0.003001 -# 38 Sr 2 == -0.000458 0.058341 -# 0.070143 -# -0.005653 -# 38 Sr 10 -0.003673 0.000363 -0.001660 -# 0.003178 0.003601 -# 0.003104 -# 39 Y 3 == -0.000541 -0.048525 -# -0.000316 -0.003651 -# 0.036877 -# 39 Y 11 -0.007858 0.000980 -0.000823 -# 0.007057 0.000460 -0.002679 -# 0.010349 -# 40 Zr 4 == -0.000695 -0.097256 -# -0.000478 -0.011513 -# 0.019317 -# 40 Zr 12 -0.012723 0.001627 0.001991 -# 0.010530 0.000608 0.006404 -# 0.008350 -# 41 Nb 5 == -0.000391 0.035107 -# -0.000370 -0.002972 -# -0.001340 -# 41 Nb 13 -0.004924 0.000770 -0.004191 -# 0.003758 0.000470 0.030110 -# 0.005568 -# 42 Mo 6 == -0.000378 0.039038 -# -0.000375 -0.003003 -# 0.001241 -# 42 Mo 14 -0.004149 0.000499 -0.003735 -# 0.003870 0.000400 0.020843 -# 0.004364 -# 43 Tc 7 == -0.000313 0.003585 -# -0.000308 -0.003106 -# 0.019643 -# 43 Tc 15 -0.003974 0.000495 -0.001338 -# 0.000902 0.000367 0.025610 -# 0.005681 -# 44 Ru 8 == 0.000107 -0.007761 -# -0.000304 0.003096 -# 0.007181 -# 44 Ru 16 0.001063 -0.000430 0.009999 -# -0.004450 -0.000421 -0.043907 -# -0.004733 -# 45 Rh 9 == -0.000313 0.002531 -# -0.000332 -0.007107 -# 0.003854 -# 45 Rh 17 -0.003993 0.000589 0.001804 -# 0.003134 0.000442 0.043397 -# 0.005328 -# 46 Pd 10 == -0.000316 0.002686 -# -0.000310 0.000236 -# 0.003427 -# 46 Pd 18 -0.004035 0.000470 0.000908 -# 0.003087 0.000344 0.023966 -# 0.005120 -# 47 Ag 1 == 0.000560 -0.015623 -# -0.004473 -# -0.013049 -# 47 Ag 11 == -0.000325 -0.004436 -# -0.000314 -0.004481 -# 0.004528 -# 47 Ag 19 -0.004567 0.000641 -0.003427 -# 0.003385 0.000396 0.046455 -# 0.008068 -# 48 Cd 2 == -0.000296 0.017190 -# -0.002946 -# 0.003086 -# 48 Cd 12 == -0.000122 -0.002051 -# -0.000297 -0.001804 -# 0.005154 -# 48 Cd 20 0.003797 -0.000445 0.000283 -# -0.002902 -0.000388 -0.024255 -# 0.007608 -# 49 In 3 == 0.000315 -0.001386 -# 0.000316 -0.000170 -# 0.003007 -# 49 In 13 -0.003081 -0.000299 -0.003080 -# 0.000258 -0.002004 -# 0.007985 -# 49 In 21 0.003844 -0.000364 -0.003280 -# -0.002960 -0.000421 -0.000511 -# -0.005653 0.022027 -# 50 Sn 4 == -0.000171 -0.000723 -# -0.000288 -0.000260 -# -0.000229 -# 50 Sn 14 0.006498 0.000455 -0.020817 -# 0.000808 -0.026599 -# 0.060581 -# 50 Sn 22 -0.004274 0.000478 -0.007736 -# -0.003204 0.000764 -0.003462 -# 0.006714 0.045603 -# 51 Sb 5 == 0.000293 -0.004620 -# -0.000224 -0.001279 -# -0.000255 -# 51 Sb 15 0.006683 0.000495 -0.036985 -# 0.001199 -0.045805 -# 0.154033 -# 51 Sb 23 -0.004684 0.000498 -0.015049 -# -0.003661 0.001078 -0.005075 -# 0.006169 0.080246 -# 52 Te 6 == 0.000263 -0.008917 -# -0.000053 -0.001560 -# 0.000097 -# 52 Te 16 0.006262 0.000513 -0.055997 -# 0.001533 -0.057424 -# 0.274213 -# 52 Te 24 0.003690 0.000436 -0.021533 -# -0.004228 0.001183 -0.007893 -# 0.004626 0.130582 -# 53 I 7 == 0.000298 -0.012467 -# 0.000160 -0.002391 -# 0.000201 -# 53 I 17 0.005953 0.000339 -0.086045 -# 0.001412 -0.054973 -# 0.366772 -# 53 I 25 -0.004986 0.000481 -0.029370 -# -0.006581 0.001548 -0.009501 -# 0.005045 0.180267 -# 54 Xe 8 == 0.000285 -0.019040 -# 0.000308 -0.003177 -# -0.000266 -# 54 Xe 18 0.003305 -0.000391 -0.117201 -# -0.000623 -0.053039 -# 0.468246 -# 54 Xe 26 -0.004720 0.000551 -0.045338 -# -0.009713 0.002434 -0.008694 -# 0.005064 0.230184 -# 55 Cs 1 == -0.000559 0.038212 -# 0.296896 -# -0.000603 -# 55 Cs 9 -0.006144 -0.000603 0.001025 -# 0.004176 0.004149 -# 0.003021 -# 56 Ba 2 == -0.000328 0.002321 -# -0.044062 -# -0.001187 -# 56 Ba 10 -0.003844 0.000382 -0.003215 -# 0.003469 0.009349 -# 0.003326 -# 57 La 3 NA -# 57 La 11 -0.004074 0.000430 -0.006063 -# 0.003935 0.000328 0.030655 -# 0.000358 -# 0.002292 -# 57 La 29 NA -# 58 Ce 4 NA -# 58 Ce 12 0.006572 -0.000986 -0.005229 -# -0.007443 -0.000436 -0.029336 -# -0.001848 -# 0.011924 -# 58 Ce 30 0.002963 -0.002831 -0.001768 -# 0.027773 -0.000804 0.006298 -# -0.003617 -0.000162 0.004347 -# -0.004559 0.016534 -# 0.005064 -# -# 59 Pr 5 NA -# 59 Pr 13 -0.003252 0.000609 -0.001964 -# 0.004449 0.000313 0.017726 -# 0.000613 -# 0.003952 -# 59 Pr 31 NA -# 60 Nd 6 NA -# 60 Nd 14 0.003696 -0.000380 -0.002369 -# -0.000909 0.000282 -0.002832 -# 0.035434 -# 0.004187 -# 60 Nd 32 NA -# 61 Pm 7 NA -# 61 Pm 15 0.002243 -0.000254 -0.000822 -# 0.001190 -0.000254 -0.004214 -# -0.001996 -# 0.003560 -# 61 Pm 33 NA -# 62 Sm 8 NA -# 62 Sm 16 0.003302 -0.001286 -0.001824 -# -0.019216 -0.000372 0.001404 -# 0.018515 -# 0.004062 -# 62 Sm 34 NA -# 63 Eu 9 NA -# 63 Eu 17 0.003594 -0.000510 -0.000823 -# -0.004206 -0.000322 -0.000950 -# -0.002684 -# 0.002971 -# 63 Eu 35 NA -# 64 Gd 10 NA -# 64 Gd 18 -0.004137 0.000725 -0.000286 -# 0.005552 0.000467 -0.011164 -# -0.000684 -# 0.003311 -# 64 Gd 36 NA -# 65 Tb 11 NA -# 65 Tb 19 -0.000391 -0.000144 0.000221 -# 0.002977 0.000243 -0.003494 -# -0.002214 -# 0.002011 -# 65 Tb 37 NA -# 66 Dy 12 NA -# 66 Dy 20 0.003924 -0.000584 -0.000606 -# -0.005329 -0.000327 -0.003042 -# 0.000885 -# 0.002499 -# 66 Dy 38 NA -# 67 Ho 13 NA -# 67 Ho 21 0.003097 -0.000361 -0.000537 -# -0.003662 -0.000304 0.006605 -# -0.003477 -# 0.001969 -# 67 Ho 39 NA -# 68 Er 14 NA -# 68 Er 22 0.003368 -0.000491 -0.000562 -# -0.004974 -0.000301 0.002238 -# -0.000709 -# 0.002021 -# 68 Er 40 NA -# 69 Tm 15 NA -# 69 Tm 23 0.003916 -0.000883 -0.001627 -# -0.008194 -0.000373 -0.013357 -# -0.008277 -# 0.002625 -# 69 Tm 41 NA -# 70 Yb 16 NA -# 70 Yb 24 -0.003757 0.000872 -0.000721 -# 0.008528 0.000336 -0.001946 -# 0.009849 -# 0.001452 -# 70 Yb 42 NA -# 71 Lu 17 NA -# 71 Lu 25 0.004166 -0.000660 0.000392 -# -0.004972 -0.000499 -0.007655 -# 0.000664 -# 0.001040 -# 71 Lu 43 NA -# 72 Hf 4 NA -# 72 Hf 12 0.003574 -0.000471 0.003477 -# -0.003441 -0.000412 -0.016515 -# -0.000227 -# -0.007561 -# 73 Ta 5 == -0.000601 0.019197 -# -0.000471 -0.003251 -# 0.002878 -# -0.028969 -# 73 Ta 13 0.005680 -0.001299 -0.000395 -# -0.005547 -0.000822 0.002281 -# -0.000068 -# -0.003711 -# 74 W 6 == 0.000324 -0.000619 -# -0.000319 0.002962 -# 0.012539 -# 0.008553 -# 74 W 14 0.004132 -0.000620 0.000020 -# -0.003152 -0.000525 -0.003665 -# -0.000733 -# -0.003266 -# 75 Re 7 == -0.000431 0.020416 -# -0.000375 -0.037628 -# 0.002366 -# -0.008777 -# 75 Re 15 0.004577 -0.000706 -0.000018 -# -0.003949 -0.000583 -0.008407 -# -0.001029 -# -0.002482 -# 76 Os 8 == -0.000389 0.014315 -# -0.000349 -0.030280 -# 0.001110 -# 0.002051 -# 76 Os 16 0.004275 -0.000524 0.000132 -# -0.003649 -0.000450 -0.006305 -# -0.001272 -# -0.002290 -# 77 Ir 9 == -0.000321 0.011175 -# -0.000308 -0.003001 -# 0.003640 -# -0.002230 -# 77 Ir 17 0.003310 -0.000375 0.000193 -# -0.003092 -0.000362 -0.018359 -# -0.001725 -# -0.002626 -# 78 Pt 10 == -0.000354 0.008314 -# -0.000377 -0.040502 -# 0.001710 -# -0.004397 -# 78 Pt 18 0.001910 -0.000307 -0.000859 -# -0.002500 -0.000311 -0.008798 -# 0.001406 -# 0.000830 -# 79 Au 1 == -0.000377 0.205093 -# -0.002909 -# -0.046688 -# 0.142201 -# 79 Au 11 == -0.000312 0.007222 -# -0.000307 0.002827 -# 0.002562 -# -0.000589 -# 79 Au 19 0.004710 -0.000499 -0.000547 -# -0.002763 -0.000421 -0.042408 -# 0.001579 -# -0.000201 -# 80 Hg 2 == -0.000330 0.085887 -# -0.002334 -# 0.003287 -# 0.059302 -# 80 Hg 12 == -0.000330 -0.001932 -# -0.000320 -0.000152 -# 0.004536 -# 0.002584 -# 80 Hg 20 0.003732 -0.000468 0.003885 -# 0.003964 -0.000379 -0.085035 -# -0.001557 -# -0.009146 -# 81 Tl 3 == -0.000312 0.027552 -# -0.000334 0.032291 -# -0.002982 -# 0.009464 -# 81 Tl 13 -0.003148 0.000100 -0.002438 -# 0.000302 -0.005882 -# 0.009288 -# 0.005360 -# 81 Tl 21 0.003965 -0.000454 -0.001196 -# 0.001813 -0.000448 -0.001131 -# -0.010391 0.009579 -# -0.000392 -# 82 Pb 4 == -0.000321 0.009541 -# -0.000445 0.030007 -# -0.031446 -# -0.011825 -# 82 Pb 14 -0.003532 -0.000305 -0.003911 -# -0.000327 -0.002726 -# 0.010922 -# 0.006764 -# 82 Pb 22 -0.003351 0.000391 -0.004650 -# -0.003307 0.000598 -0.011131 -# 0.007247 0.030224 -# 0.008295 -# 83 Bi 5 == -0.000340 0.004758 -# -0.000471 0.015282 -# -0.061911 -# -0.004838 -# 83 Bi 15 0.006094 0.000466 -0.004239 -# 0.000702 -0.005257 -# 0.018459 -# 0.011932 -# 83 Bi 23 0.003381 0.000339 -0.006890 -# -0.001311 0.000457 -0.021222 -# 0.003877 0.071387 -# 0.028060 -# 84 Po 6 == 0.000330 0.015146 -# 0.000535 -0.013089 -# 0.002954 -# 0.024142 -# 84 Po 16 0.003739 0.000316 -0.002441 -# 0.000526 -0.017029 -# 0.056299 -# 0.030762 -# 84 Po 24 0.004617 -0.000345 -0.014258 -# 0.001384 0.000396 -0.030976 -# -0.003386 0.125979 -# 0.052873 -# 85 At 7 == 0.000303 0.006074 -# 0.000340 -0.003108 -# 0.004654 -# 0.030570 -# 85 At 17 0.003967 0.000328 -0.006574 -# 0.000683 -0.019807 -# 0.103636 -# 0.045350 -# 85 At 25 0.003529 0.000223 -0.016768 -# -0.006389 0.001553 -0.040748 -# 0.005507 0.213387 -# 0.086837 -# 86 Rn 8 == 0.000310 0.005972 -# 0.000358 -0.003796 -# 0.007698 -# 0.034752 -# 86 Rn 18 0.003827 0.000360 0.013156 -# 0.000733 -0.033394 -# 0.200357 -# 0.072574 -# 86 Rn 26 0.004974 0.000232 -0.015765 -# -0.006224 0.001247 -0.058304 -# 0.001200 0.350505 -# 0.133822 -# -######################################################################################## -H GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.20059317301776 2 -4.17806832477260 0.72440924243368 - 0 - -He GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.20022404942891 2 -9.12178553908842 1.70270770000000 - 0 - -Li GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.76670177870108 2 -1.90296655278366 0.34217351327808 - 2 - 0.66601257185493 1 1.73677711010090 - 1.08507379195620 1 -0.01539384864460 - -Li GTH-PBE-q3 GTH-GGA-q3 - 3 0 0 0 - 0.39974689389843 4 -14.08569603396104 9.62527816589569 -1.78397425699384 0.08536639361994 - 0 - -Be GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.73814227485959 2 -2.58105277727435 0.36778122185676 - 2 - 0.52787019040905 1 3.05281309477106 - 0.65423128270096 1 0.09529367235766 - -Be GTH-PBE-q4 GTH-GGA-q4 - 4 0 0 0 - 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 - 0 - -B GTH-PBE-q3 GTH-GGA-q3 - 2 1 0 0 - 0.41933997587890 2 -5.86191229508319 0.90121832386465 - 1 - 0.37142700710605 1 6.29549660750693 - -C GTH-PBE-q4 GTH-GGA-q4 - 2 2 0 0 - 0.33855479630051 2 -8.80455195420776 1.33837678314185 - 1 - 0.30260967537284 1 9.62286249628669 - -N GTH-PBE-q5 GTH-GGA-q5 - 2 3 0 0 - 0.28382600053810 2 -12.41517350030142 1.86813618209744 - 1 - 0.25541754972811 1 13.63124869974610 - -O GTH-PBE-q6 GTH-GGA-q6 - 2 4 0 0 - 0.24446328480160 2 -16.67548222363837 2.48908598241780 - 1 - 0.22097110943471 1 18.33446866406285 - -F GTH-PBE-q7 GTH-GGA-q7 - 2 5 0 0 - 0.21479316936968 2 -21.58300901453493 3.20216220386167 - 1 - 0.19468879402416 1 23.74521662930821 - -Ne GTH-PBE-q8 GTH-GGA-q8 - 2 6 0 0 - 0.19013599957922 2 -27.11394809602904 4.36380616652624 - 2 - 0.17606810618356 2 28.17757050106910 0.83365740579601 - -1.07616503335814 - 0.19546571702831 1 -0.23610573844687 - -Na GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.87948364241558 1 -1.16444467445039 - 2 - 0.67053579706433 2 1.86827773481150 -0.22540116228205 - 0.63725384210554 - 0.86099184094473 1 0.61384869795326 - -Na GTH-PBE-q9 GTH-GGA-q9 - 3 6 0 0 - 0.23296140238087 2 0.43081460447765 -0.17323684620337 - 2 - 0.13516234623340 1 34.49180830194931 - 0.13741951518736 1 -14.19565216137256 - -Mg GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.59977148569510 1 -2.41739276569489 - 2 - 0.59524672582273 2 3.46450483750071 -0.80186245274095 - 1.01297251625241 - 0.70813457640161 1 0.82842564940260 - -Mg GTH-PBE-q10 GTH-GGA-q10 - 4 6 0 0 - 0.19268680878649 2 -20.56735568413243 3.01468273390367 - 2 - 0.14143376289344 1 41.04421929517378 - 0.10299829256128 1 -9.98068177850598 - -Al GTH-PBE-q3 GTH-GGA-q3 - 2 1 0 0 - 0.45000971106835 1 -7.55644997237063 - 2 - 0.48744057136206 2 6.96008533256047 -1.88883535944668 - 2.43848344694845 - 0.56227366274780 1 1.86536320212543 - -Si GTH-PBE-q4 GTH-GGA-q4 - 2 2 0 0 - 0.43998262317118 1 -6.26927043053227 - 2 - 0.43563454498612 2 8.95185227086162 -2.70627090617658 - 3.49378652994003 - 0.49795764581723 1 2.43127675905050 - -P GTH-PBE-q5 GTH-GGA-q5 - 2 3 0 0 - 0.43012669649143 1 -5.86287518298666 - 2 - 0.39637888452875 2 11.00906770730470 -3.47035684155994 - 4.48022986756746 - 0.44829365978602 1 3.05605781307263 - -S GTH-PBE-q6 GTH-GGA-q6 - 2 4 0 0 - 0.42011499303898 1 -5.97478038621959 - 2 - 0.36482480920276 2 13.14466044740433 -4.24182995427252 - 5.47617796846414 - 0.40947908948436 1 3.70086987060604 - -Cl GTH-PBE-q7 GTH-GGA-q7 - 2 5 0 0 - 0.41014709847563 1 -6.37852110217338 - 2 - 0.33955269964986 2 15.21928658839746 -4.93452228977013 - 6.37068300920447 - 0.37848905310802 1 4.33859776816808 - -Ar GTH-PBE-q8 GTH-GGA-q8 - 2 6 0 0 - 0.40003082668805 1 -7.08796199095755 - 2 - 0.31882882990174 2 17.25258480082010 -5.58549698978039 - 7.21031819907047 - 0.35335630753415 1 4.97482100660240 - -K GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.88722884833470 1 0.08373423591225 - 3 - 0.94971038525934 3 0.98879700511619 -0.13629828078028 -0.08734580737815 - 0.37778539009613 0.16924238773675 - -0.24335085663540 - 1.06916971969736 2 0.59090469523362 0.00493894963263 - 0.05388072940928 - 0.70763615084682 1 -1.55304192758320 - -K GTH-PBE-q9 GTH-GGA-q9 - 3 6 0 0 - 0.37828551225159 2 -3.35932360613487 -1.19680769644375 - 2 - 0.30609406114341 2 17.85061720191024 -5.62264552139477 - 7.23207571392262 - 0.31654876141502 2 7.33295925178235 -2.46094539979815 - 2.90598721866541 - -Ca GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.75330462004884 1 0.02000246308592 - 3 - 0.65216038559348 3 1.39782491262943 -0.49000089408343 -0.10999857809682 - 2.25940078539554 -0.05000056552352 - 0.33008550759414 - 0.96768735856317 2 0.69989641675392 -0.12014940887741 - 0.21760396969090 - 0.53033437839286 1 -2.91998813835762 - -Ca GTH-PBE-q10 GTH-GGA-q10 - 4 6 0 0 - 0.36524646201469 2 -4.18040066698547 -1.68878492024640 - 3 - 0.28988798370645 2 20.50114819545028 -7.12978488930349 - 9.14328142165610 - 0.32689189928945 2 5.80289305812489 -0.42875330696042 - 0.48639233785097 - 0.67993690959315 1 0.05846459767069 - -Sc GTH-PBE-q3 GTH-GGA-q3 - 2 0 1 0 - 0.77912755392708 1 0.00432469165328 - 3 - 0.60897869255682 3 2.16638526423116 -0.72072479891363 0.31890291565769 - 1.98055690804906 -0.88611134963174 - 1.42600811844169 - 0.87442034419543 2 0.91732520876573 -0.11845350305796 - 0.24886446154811 - 0.45270302248157 1 -3.87255394376862 - -Sc GTH-PBE-q11 GTH-GGA-q11 - 4 6 1 0 - 0.38468370724826 2 8.11021422529787 -0.53385195979165 - 3 - 0.34957207498001 2 2.50174144479574 3.02108748442901 - -3.57655528595616 - 0.24663487595765 2 -2.65589463341298 7.99214104195327 - -9.47619020823247 - 0.25330865162908 1 -8.16623763981319 - -Ti GTH-PBE-q4 GTH-GGA-q4 - 2 0 2 0 - 0.72849445069575 0 - 3 - 0.53876219749444 3 1.79427386645362 -0.58036244719163 0.86213743651012 - 1.64506524494836 -2.31298147811530 - 3.71228196294835 - 0.78078513892929 2 0.99713629932609 -0.04672827160028 - 0.32080049030590 - 0.40814178518960 1 -4.75486526231710 - -Ti GTH-PBE-q12 GTH-GGA-q12 - 4 6 2 0 - 0.38097286357879 2 8.68659831152899 -0.68774118621651 - 3 - 0.32537371252881 2 2.47579655275489 3.69297477008464 - -4.47929414987791 - 0.25088595622319 2 -4.62011226709455 8.87087644821252 - -10.49595666492710 - 0.24351373245092 1 -9.41083076269157 - -V GTH-PBE-q5 GTH-GGA-q5 - 2 0 3 0 - 0.69525124189744 0 - 3 - 0.52418731298007 3 2.17609502873216 -0.73573925722926 0.73159193678421 - 1.91547484231068 -1.93302663938479 - 3.09738075573768 - 0.75712756765275 2 1.10636980705172 -0.13626875002972 - 0.33272695852734 - 0.37308269321880 1 -5.83186449664165 - -V GTH-PBE-q13 GTH-GGA-q13 - 4 6 3 0 - 0.37641872504943 2 7.47748881401041 -0.35387469725804 - 3 - 0.31505477601889 2 1.84650553894107 4.72569292609974 - -5.76080373467499 - 0.25541695900759 2 -5.96409544523639 9.35863892152170 - -11.05915081773653 - 0.24209171586454 1 -9.49854318810419 - -Cr GTH-PBE-q6 GTH-GGA-q6 - 2 0 4 0 - 0.63771829092812 0 - 3 - 0.50537323427688 3 2.10965107631946 -0.87519311034307 0.72676470347484 - 2.09720927614102 -1.85216954950645 - 3.04994899970671 - 0.72658081117929 2 1.15217309501127 -0.10303070503729 - 0.29087738509729 - 0.34788934398077 1 -6.61655108472874 - -Cr GTH-PBE-q14 GTH-GGA-q14 - 3 6 5 0 - 0.37957575700376 2 5.69678153987886 -0.68352736878977 - 3 - 0.30439697116494 2 2.62564157895966 4.97446376305941 - -6.00479573769163 - 0.27402405337043 2 -4.47957335909451 7.33141313978583 - -8.69275021375262 - 0.22072040293475 1 -11.19814856719992 - -Mn GTH-PBE-q7 GTH-GGA-q7 - 2 0 5 0 - 0.62851420659332 0 - 3 - 0.48235787101555 3 2.91686740228750 -0.94567027463558 0.61777123925249 - 2.67722080739756 -1.61347405645347 - 2.68148614513462 - 0.66873290549590 2 1.35307742734326 -0.10970410454644 - 0.40037832497734 - 0.32634819424635 1 -7.80544463496730 - -Mn GTH-PBE-q15 GTH-GGA-q15 - 4 6 5 0 - 0.36641590922752 2 6.13970150379342 -0.36299774012937 - 3 - 0.28640937605397 2 1.72800853849084 6.35684048598293 - -7.85279837367807 - 0.26076415374724 2 -6.46639876623956 7.98335919129245 - -9.45213821969616 - 0.22306533503374 1 -11.61725556786636 - -Fe GTH-PBE-q8 GTH-GGA-q8 - 2 0 6 0 - 0.59578850974080 1 0.16043266015033 - 3 - 0.45708850300757 3 3.28795514212277 -1.01066080718626 0.78740540871188 - 2.67805610338415 -2.03777744650135 - 3.28627319626836 - 0.63922887323798 2 1.54380725058909 -0.09985698097411 - 0.33708086116139 - 0.30621323095055 1 -9.14944579471234 - -Fe GTH-PBE-q16 GTH-GGA-q16 - 4 6 6 0 - 0.35995327161394 2 6.77089340472311 -0.19302363970878 - 3 - 0.27176718262559 2 0.57493731608079 7.91313536575066 - -10.00782096686501 - 0.25503930918596 2 -7.89264568445203 7.69707832352137 - -9.14331139080110 - 0.22321053924521 1 -12.41029471698018 - -Co GTH-PBE-q9 GTH-GGA-q9 - 2 0 7 0 - 0.57943736410949 1 0.05364026453786 - 3 - 0.44175810680900 3 4.61783993439988 -1.11916719208077 0.75294807659787 - 3.01346689732754 -1.94675569507083 - 3.10450025328115 - 0.60516629061511 2 1.89222262032973 -0.05539670262238 - 0.29461147660676 - 0.29221589799741 1 -10.16466956228796 - -Co GTH-PBE-q17 GTH-GGA-q17 - 4 6 7 0 - 0.35394391509658 2 4.79914343273141 0.49324305254081 - 3 - 0.26758094349957 2 -0.61124316998119 9.28629490076142 - -11.64931705150696 - 0.27295847106250 2 -6.84426538374141 5.68013248395456 - -6.72465867253893 - 0.22314315998922 1 -12.34819834673898 - -Ni GTH-PBE-q10 GTH-GGA-q10 - 2 0 8 0 - 0.55633475150408 1 0.06249378441123 - 3 - 0.42687168740420 3 4.14215164827567 -1.19903864204570 0.73987741484715 - 3.16883300703883 -1.90684143876025 - 3.08790374530400 - 0.58367795377589 2 1.84151768519395 -0.12064189635500 - 0.39042515168315 - 0.27829223230779 1 -11.39393621839353 - -Ni GTH-PBE-q18 GTH-GGA-q18 - 4 6 8 0 - 0.34939834379447 2 2.08510336589903 0.67020363652443 - 3 - 0.25550104120769 2 0.50560390405719 9.97022948448951 - -12.57514455312280 - 0.22820359935637 2 -11.13219934804302 12.42956606153426 - -14.78471118703100 - 0.21572227658296 1 -12.63218752117774 - -Cu GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.28485090542008 0 - 3 - 0.63531327881367 3 2.28375468923105 0.07487471304439 -0.22865813166883 - -0.32072825966471 0.62563399412009 - -1.10906726720317 - 0.91843601197723 2 -0.03339843367173 0.20062767366812 - -0.38029790710277 - 1.24671733484621 1 -0.10304407843270 - -Cu GTH-PBE-q11 GTH-GGA-q11 - 2 0 9 0 - 0.52782421276330 0 - 3 - 0.43181572668166 3 9.70218785153882 -6.47017476933493 1.93596474249715 - 11.49082962684827 -4.99861677145424 - 3.99192984029648 - 0.56225402421822 2 2.54391715302876 -0.78463413975499 - 0.92856354506234 - 0.26333080209316 1 -12.83433142086708 - -Cu GTH-PBE-q19 GTH-GGA-q19 - 3 6 10 0 - 0.34499625363794 2 0.10086388399218 1.24925310863333 - 3 - 0.25019014141848 2 0.72978836909448 10.73582137323767 - -13.85137770341810 - 0.22194906864706 2 -13.05694680536805 14.74763821671295 - -17.44758309915315 - 0.21558044787847 1 -12.45708701130146 - -Zn GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.16301201005045 1 0.00659329927906 - 3 - 0.63389457613057 3 2.04377060996084 0.07481390962286 -0.22861175630538 - -0.16680185885283 0.62560878720243 - -0.92977012552955 - 0.98812221207300 2 -0.07145965539870 0.27370265305367 - -0.33224013343900 - 1.32601004589744 1 0.01885191709808 - -Zn GTH-PBE-q12 GTH-GGA-q12 - 2 0 10 0 - 0.50916713708677 0 - 3 - 0.40068744515277 3 11.47782158815348 -8.79188703733081 3.14507900374565 - 16.45310958575381 -8.12057360393503 - 6.44596685823075 - 0.54253086895414 2 2.59796569879727 -0.59408489961756 - 0.70405472163533 - 0.25073469815384 1 -14.48477735428372 - -Zn GTH-PBE-q20 GTH-GGA-q20 - 4 6 10 0 - 0.34358706508270 2 0.56093333136770 1.23835650335747 - 3 - 0.23919228131527 2 -1.43872038767431 12.79313323867389 - -16.34534071547276 - 0.25110606950086 2 -9.72429581805999 8.07114298380265 - -9.56351985283609 - 0.20969324390486 1 -14.21148338568397 - -Ga GTH-PBE-q3 GTH-GGA-q3 - 2 1 0 0 - 0.56193621471906 0 - 3 - 0.56664782067932 3 2.24327404774109 1.03244726719470 -0.76062858677038 - -2.58074081301156 1.96393660576806 - -1.55892848765136 - 0.64723100560509 2 0.31242581148985 0.61341461218498 - -0.72590137027430 - 0.99152647252310 1 0.09376089070199 - -Ga GTH-PBE-q13 GTH-GGA-q13 - 2 1 10 0 - 0.49000018487159 0 - 3 - 0.41677483095310 3 10.48679119269639 -4.92176814704009 0.87070493953275 - 7.77018207637078 -2.24815160599927 - 1.78441528219626 - 0.56962661099353 2 1.77860037827899 0.19586036552562 - -0.23168154587648 - 0.23814730101676 1 -16.24818353736915 - -Ga GTH-PBE-q21 GTH-GGA-q21 - 4 7 10 0 - 0.34056019283947 3 0.72373730232072 1.22666214951656 -0.01693372942985 - 3 - 0.23632377329372 2 -1.09226517983196 12.79313346239985 - -16.89773879118302 - 0.24245539809036 2 -10.30317914806399 8.07114378779386 - -9.57904678972557 - 0.20947587239820 1 -14.18734973864090 - -Ge GTH-PBE-q4 GTH-GGA-q4 - 2 2 0 0 - 0.54044322442644 0 - 3 - 0.42186518805788 3 7.51023955985005 -0.58810803073412 -1.44797581748367 - -1.59588929848250 3.73865689176280 - -2.96747742430949 - 0.56759893389960 2 0.91388136790900 0.54687584132299 - -0.64703371806713 - 0.81395231895643 1 0.19717233173825 - -Ge GTH-PBE-q14 GTH-GGA-q14 - 2 2 10 0 - 0.49048763924252 0 - 3 - 0.40713550965428 3 10.43358583992597 -4.92175199524718 0.87071493967033 - 7.70995813501422 -2.24818591617218 - 1.72600081169637 - 0.56425120620557 2 1.67198754866820 0.19583418705540 - -0.28410108265662 - 0.23832594536767 1 -16.45474963370721 - -Ge GTH-PBE-q22 GTH-GGA-q22 - 4 8 10 0 - 0.32426008814903 2 0.45815258149353 1.40293912195644 - 3 - 0.23602813586074 2 -0.99057093412416 12.79313802319590 - -16.90172191656416 - 0.23222489280467 2 -10.11018144924428 8.07114482665335 - -9.68914581959051 - 0.20706705536723 1 -13.90253871206683 - -As GTH-PBE-q5 GTH-GGA-q5 - 2 3 0 0 - 0.52057915638833 0 - 3 - 0.45555065904338 3 5.52084214284863 0.03512251760777 -1.06108244081564 - -1.77117452304219 2.73970276540646 - -2.17455768115837 - 0.55466054325102 2 1.02179727399366 0.62920826977111 - -0.74448826753111 - 0.70372111944410 1 0.31479065140615 - -As GTH-PBE-q15 GTH-GGA-q15 - 2 3 10 0 - 0.48740735710011 0 - 3 - 0.39540125112426 3 10.87125338912347 -4.92176557191123 0.87070246534256 - 7.95789639426865 -2.24814571557957 - 1.51882118618092 - 0.54611379099967 2 1.73972170491421 0.19585845065541 - -0.33324932090160 - 0.23903882026575 1 -16.56192414624962 - -As GTH-PBE-q23 GTH-GGA-q23 - 4 9 10 0 - 0.31115326963830 2 0.63912347692881 1.18453942711217 - 3 - 0.23794944680316 2 -0.98333815110947 12.79313551503090 - -16.93288062203992 - 0.22162623538570 2 -10.25035665282018 8.07114368379061 - -9.57715383437246 - 0.20212902388938 1 -14.07434158424169 - -Se GTH-PBE-q6 GTH-GGA-q6 - 2 4 0 0 - 0.51043991793442 0 - 3 - 0.43245998840836 3 6.51833166554326 -0.22271636569302 -1.19612927990445 - -1.65795825623511 3.08839121879388 - -2.45131941777803 - 0.47050486240343 2 2.28125966692975 0.36533517772229 - -0.43228927118996 - 0.62563043874748 1 0.43980038866710 - -Se GTH-PBE-q16 GTH-GGA-q16 - 2 4 10 0 - 0.46229605701732 0 - 3 - 0.37567180608343 3 10.55342851253368 -4.92178626887234 0.87071797252783 - 7.66757807399746 -2.24815270720015 - 1.80814629121984 - 0.52860315436431 2 1.70239472551350 0.19585922306109 - -0.35942809828389 - 0.23672672139195 1 -16.65409474871286 - -Se GTH-PBE-q24 GTH-GGA-q24 - 4 10 10 0 - 0.30582191622846 2 0.84598147703662 1.08612104353915 - 3 - 0.23761564043305 2 -0.60244532532663 12.79313768903830 - -17.40682169593834 - 0.21161057360921 2 -10.55698696624054 8.07114303840993 - -9.69219166332010 - 0.20936858029938 1 -12.68841150277752 - -Br GTH-PBE-q7 GTH-GGA-q7 - 2 5 0 0 - 0.50043989866287 0 - 3 - 0.43803903073908 3 6.07875611887611 0.33049815877084 -1.23838211867381 - -2.44088400076125 3.19748911625184 - -2.53792839112037 - 0.45313593209634 2 2.45929974384269 0.52275298494798 - -0.61854396890017 - 0.56777130229371 1 0.55927379795671 - -Br GTH-PBE-q17 GTH-GGA-q17 - 2 5 10 0 - 0.45492025149343 0 - 3 - 0.38680615775690 3 10.38693854014457 -4.92176738823530 0.87070365629107 - 7.66786304951851 -2.24814483309535 - 1.29241125812045 - 0.51099980696354 2 1.60353242934589 0.19586004264987 - -0.38034728755126 - 0.24062384786163 1 -16.44927141362806 - -Br GTH-PBE-q25 GTH-GGA-q25 - 4 11 10 0 - 0.29921191775309 2 0.55856215921888 1.09794711402085 - 3 - 0.24463998612322 2 -0.57092801883890 12.79314051072386 - -18.25342795518480 - 0.19682124346750 2 -11.41896762253891 8.07114243396775 - -9.93461325543692 - 0.20689989579268 1 -13.32262222694512 - -Kr GTH-PBE-q8 GTH-GGA-q8 - 2 6 0 0 - 0.50029677851914 0 - 3 - 0.42164479069135 3 6.46530260080934 0.53866315340543 -1.50260304552319 - -3.13841476886350 3.87970026726119 - -3.07933983928845 - 0.43375888856227 2 2.60158915168305 0.70510980573326 - -0.83424940295799 - 0.52471354156774 1 0.63559427120043 - -Kr GTH-PBE-q18 GTH-GGA-q18 - 2 6 10 0 - 0.44283351416393 0 - 3 - 0.37498619255387 3 10.29768715135108 -4.92178158705142 0.87071670990239 - 7.68803378783273 -2.24815502179914 - 1.36612342081864 - 0.45452715282192 2 1.94864433212599 0.19585898400657 - -0.29116734051549 - 0.23920896269267 1 -16.84038164550523 - -Kr GTH-PBE-q26 GTH-GGA-q26 - 4 12 10 0 - 0.29983395786882 2 0.85639033372828 0.68050470599905 - 3 - 0.22188041674934 2 -0.64740359304452 12.79313016242415 - -17.96335149754928 - 0.33078415220877 2 -10.12901998967878 8.07114425350751 - -9.42192824220601 - 0.20276871184607 1 -14.20140779076488 - -Rb GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.63689306849364 2 3.23080049113030 -0.68242189155741 - 3 - 0.88854216274913 3 0.91707984802043 -0.34894564989212 0.03117962507730 - 0.85987125436084 -0.06145663690533 - 0.00652913983715 - 1.06996123548427 2 0.50721119108275 0.27503401647877 - 0.08738150428601 - 0.73522704475095 1 -1.40598944811752 - -Rb GTH-PBE-q9 GTH-GGA-q9 - 3 6 0 0 - 0.48617429947803 2 5.70296411330651 -0.71170209156024 - 3 - 0.28150513546306 2 21.34091101655960 -8.07865928422600 - 10.38840636928863 - 0.28490138562562 2 12.23050595592432 -12.19854525718927 - 14.41342556082242 - 0.54202635836156 1 0.34111664445815 - -Sr GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 1.01446022103462 2 0.73953130663516 0.03124335032110 - 3 - 0.82544576234338 3 1.32020194683487 -0.37365874186060 -0.07744437119347 - 0.97904263951649 0.20317080749180 - -0.27894957127387 - 1.14954108568269 2 0.42263652908224 0.01103404803975 - 0.07751856336875 - 0.75163967128643 1 -1.42056039135428 - -Sr GTH-PBE-q10 GTH-GGA-q10 - 4 6 0 0 - 0.47765168107551 2 6.82227201993620 -1.00236824791386 - 3 - 0.27304665035246 2 21.28863616643056 -7.89903409038538 - 10.13240059632678 - 0.27680021499500 2 11.70899498697911 -10.96577696002774 - 12.96957717928967 - 0.52105240777773 1 0.31142257640518 - -Y GTH-PBE-q3 GTH-GGA-q3 - 2 0 1 0 - 0.60330579986717 2 -1.12368365372296 0.15712181135359 - 3 - 0.79614458696060 3 1.53222297591655 -0.58196125995729 -0.06609031247109 - 1.33345625972222 0.15854691038783 - -0.11433726933814 - 0.92366982100853 2 0.86880041134544 -0.13389669505298 - 0.49249699651634 - 0.66916658091299 2 -1.03745615978968 0.08363380242947 - -0.10527385730875 - -Y GTH-PBE-q11 GTH-GGA-q11 - 4 6 1 0 - 0.47521249763118 3 12.16506643766797 -2.10060665355339 0.00092125791721 - 3 - 0.24381612936440 2 23.00359309238451 -8.32539402036272 - 10.41630594484528 - 0.29006447645718 2 5.87600484526030 -5.85235251565819 - 6.80606382880322 - 0.41264211296275 2 1.17831285866111 -1.31883853289000 - 1.48214304799188 - -Zr GTH-PBE-q4 GTH-GGA-q4 - 2 0 2 0 - 0.67195264503313 2 -0.66196615075389 0.07967517679525 - 3 - 0.66519265915690 3 1.35879681094882 -0.94499414517334 0.29585569638253 - 2.39647525239810 -0.76600380493834 - 1.21716684721277 - 0.87818694944985 2 1.02423406678246 -0.15074262205156 - 0.48917244195275 - 0.62829314423571 2 -1.17263353466033 -0.08924352015861 - 0.21216837108555 - -Zr GTH-PBE-q12 GTH-GGA-q12 - 4 6 2 0 - 0.47694641755903 2 7.79742523092310 -1.67709779189654 - 3 - 0.25756497421804 2 23.36396378383548 -8.57193367896036 - 10.81667532812854 - 0.28360599528353 2 8.58671920915688 -5.37735478370672 - 6.33778986620046 - 0.56758608564471 2 0.02520195025966 0.27685105730968 - -0.31987782708566 - -Nb GTH-PBE-q5 GTH-GGA-q5 - 1 0 4 0 - 0.72641918962912 2 4.14106248617274 0.00357598654458 - 3 - 0.69891996314864 2 1.90328354945872 -0.55864923741884 - 1.67173662289696 - 0.88645850657858 2 0.38131647297340 -0.24864106879715 - 0.64041079111743 - 0.51036116722418 2 -2.93084925715588 0.75587118649239 - -1.61688362539465 - -Nb GTH-PBE-q13 GTH-GGA-q13 - 3 6 4 0 - 0.46193928874717 2 26.35584454359010 -4.54235040071825 - 3 - 0.32679009798213 2 -1.16268926041311 3.27790484775008 - -4.28143271802370 - 0.40477619119613 2 -0.65418650633667 -0.90782841851359 - 1.07487290473565 - 0.42216961872906 2 1.49420794704508 -3.43004011345955 - 3.88772884167724 - -Mo GTH-PBE-q6 GTH-GGA-q6 - 1 0 5 0 - 0.70751965380139 2 8.29912376883703 0.02609392015970 - 3 - 0.68410384437725 2 2.11416206378849 -0.38826807694860 - 1.04194179113593 - 0.81789900417548 2 0.57179451058935 -0.48948763505326 - 0.89909434651727 - 0.45676908245730 2 -2.76643657366827 3.00196564323060 - -6.84595895801770 - -Mo GTH-PBE-q14 GTH-GGA-q14 - 3 6 5 0 - 0.43269124607222 2 28.60142253087497 -4.72827637244981 - 3 - 0.31953693634010 2 0.15423252170296 2.76200531525828 - -3.51903678061458 - 0.41717169738306 2 -0.19100103205484 -0.72874389681268 - 0.86195275686485 - 0.42055432980468 2 1.21684009942749 -2.68646280475183 - 3.04611542415121 - -Tc GTH-PBE-q7 GTH-GGA-q7 - 1 0 6 0 - 0.67756482171879 2 13.40090675489035 0.10065547897253 - 3 - 0.70813904970649 2 0.56640589338212 -0.16897088514484 - 0.36192875907713 - 0.75990690531598 2 0.14748908682520 -0.24580728444020 - 0.66691696069850 - 0.52027157688995 2 -6.10523157398345 -0.32714048928303 - 0.74316009397008 - -Tc GTH-PBE-q15 GTH-GGA-q15 - 3 6 6 0 - 0.43721644512346 2 27.29653397796867 -4.72552670391573 - 3 - 0.32615666058292 2 -0.41968478854666 3.34056628892645 - -4.31833760633481 - 0.42313510239602 2 -0.23350345030063 -0.82215007246801 - 0.93080903296711 - 0.43205840758083 2 1.21880484304639 -2.67400907752671 - 3.03147583196623 - -Ru GTH-PBE-q8 GTH-GGA-q8 - 1 0 7 0 - 0.60000190027446 1 5.05877566801456 - 3 - 0.64475668404971 2 4.59143698427862 -1.80336607154804 - 2.33573812717903 - 0.67926469158863 2 3.27650214754184 -2.42085673333752 - 2.86478680051275 - 0.37702277205850 2 -15.45245535839625 13.58045062730738 - -15.39865009535925 - -Ru GTH-PBE-q16 GTH-GGA-q16 - 3 6 7 0 - 0.43918441441272 2 26.81649010551282 -4.89670391867530 - 3 - 0.33699359194146 2 -0.53432109769172 3.71548972760564 - -4.79651890252907 - 0.42862783168872 2 0.07418691281860 -1.27757217669527 - 1.44020483116818 - 0.43845680703130 2 1.50938983158373 -2.94305410943573 - 3.33766821736919 - -Rh GTH-PBE-q9 GTH-GGA-q9 - 1 0 8 0 - 0.61316528988742 1 4.83859490360715 - 3 - 0.61492085930806 2 5.13199189702454 -1.92978657357087 - 2.53531730212539 - 0.69634093447058 2 2.58717998283200 -1.27956597824105 - 1.51565967632924 - 0.37010737388780 2 -16.80233566289733 14.71821595241845 - -16.64656924227315 - -Rh GTH-PBE-q17 GTH-GGA-q17 - 3 6 8 0 - 0.43435196037636 2 26.14714887801139 -5.03996588212625 - 3 - 0.32491593050640 2 -0.45499896222467 3.89280468032693 - -4.99846661896745 - 0.37934932517191 2 -0.94080803780523 -0.00569621037169 - -0.04938096202117 - 0.43379385023691 2 1.57142666022752 -3.01216537417184 - 3.41367838075369 - -Pd GTH-PBE-q10 GTH-GGA-q10 - 1 0 9 0 - 0.60620697692932 1 5.33241885887155 - 3 - 0.59200291135758 2 5.43801173681127 -2.06239015907294 - 2.64379021132572 - 0.66183830173192 2 2.79457399763169 -1.51016747162316 - 1.81232833284477 - 0.43848795787732 2 -3.67731386223706 -0.80738913597020 - 0.81676488093884 - -Pd GTH-PBE-q18 GTH-GGA-q18 - 2 6 10 0 - 0.42084260775221 2 26.78788415811240 -5.01006317925506 - 3 - 0.31904501163841 2 -0.71765903953884 4.38486684371755 - -5.59637764912603 - 0.41680525150703 2 -0.04643789182114 -1.07795231204756 - 1.17936322086522 - 0.44030428787752 2 1.62430750482450 -3.09368798866474 - 3.50188045227054 - -Ag GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.50884772933645 1 -0.53126023886345 - 3 - 0.86917506999526 3 0.74801841513039 0.12558074366849 -0.06394674435109 - -0.47181808189646 0.24639425835488 - -0.34942658938819 - 0.93516610403460 2 0.51381632168808 0.01594187876012 - -0.35372585465702 - 1.16632800319316 1 -0.06895972410336 - -Ag GTH-PBE-q11 GTH-GGA-q11 - 1 0 10 0 - 0.57261106306598 1 -0.09385803385303 - 3 - 0.52717234953960 3 9.59197051473697 -5.27424307477601 0.99704951215170 - 8.43011315537666 -2.57436731901903 - 2.02769689464872 - 0.62063433152651 2 3.90685516526208 -1.68549606211171 - 2.06129973086099 - 0.39996164126406 2 -2.69173032638784 -0.43354834309660 - 0.39191108950052 - -Ag GTH-PBE-q19 GTH-GGA-q19 - 3 6 10 0 - 0.41063517147864 3 24.45695815826535 -4.05396300612107 -0.14256607373783 - 3 - 0.30953940588435 2 0.59751942915563 4.28491060455450 - -5.54832982110327 - 0.41842517991483 2 -0.19048469481842 -0.61441831484909 - 0.71191258307148 - 0.45650210316138 2 1.74632837369010 -3.09368808411932 - 3.58199122475997 - -Cd GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.64093023883694 1 -0.31751076470940 - 3 - 0.82876270367481 3 1.21319009299125 0.12565474411281 -0.06401131108604 - -0.42158990856548 0.24644053195073 - -0.34824113179812 - 0.95659309173341 2 0.44864449111561 0.22067827346909 - -0.46016964993141 - 1.17421146097597 1 0.10526060260470 - -Cd GTH-PBE-q12 GTH-GGA-q12 - 2 0 10 0 - 0.55000014916168 1 3.63437384912810 - 3 - 0.49128675036894 3 10.16654350470183 -6.50695434902271 1.80457628739379 - 11.33578922824891 -4.65939709281301 - 3.69827946048494 - 0.59971049963034 2 4.01376053784337 -1.88394182894611 - 2.22909552480761 - 0.37787244052321 2 -6.13702290143847 1.53571057086857 - -1.74131925421731 - -Cd GTH-PBE-q20 GTH-GGA-q20 - 4 6 10 0 - 0.40075557811931 3 23.98222918348076 -4.19516831190092 0.00090956956100 - 3 - 0.32288091236491 2 0.75279445384681 4.28491019887773 - -5.77391164670396 - 0.40865422778661 2 -0.19422804072575 -0.61441735618862 - 0.65274423020079 - 0.45560804396715 2 1.75138748768744 -3.09368793134230 - 3.50831229230002 - -In GTH-PBE-q3 GTH-GGA-q3 - 2 1 0 0 - 0.60961243200104 1 5.14227227954371 - 3 - 0.68425634832111 3 0.56242036705975 0.99900267728503 -0.48094072553461 - -2.07202547430190 1.24178182590083 - -0.98562575212269 - 0.76176138769862 2 0.10577721864609 0.42328557626182 - -0.50097734216079 - 1.15172866322380 1 0.11436112400527 - -In GTH-PBE-q13 GTH-GGA-q13 - 2 1 10 0 - 0.52993354955541 1 3.32488065782955 - 3 - 0.47949939313569 3 11.16240272580300 -6.57350900749623 1.50686364061574 - 10.93795866406970 -3.89070374273433 - 3.08815175143900 - 0.56993704255735 2 4.70112873862856 -2.21706225946605 - 2.62400751172658 - 0.37706850008770 2 -4.00228599062278 -0.84012847449648 - 0.95261161779647 - -In GTH-PBE-q21 GTH-GGA-q21 - 4 7 10 0 - 0.39618094949916 3 24.12916240883844 -4.27742952611917 -0.06847744668180 - 3 - 0.31944946499825 2 0.69080093529881 4.28491170705018 - -5.73638816884464 - 0.39748262110127 2 -0.16325670394477 -0.61441751335020 - 0.65695734396749 - 0.45470078182874 2 1.75102591158690 -3.09368865011031 - 3.55965460909847 - -Sn GTH-PBE-q4 GTH-GGA-q4 - 2 2 0 0 - 0.60500000000003 1 6.27442191905600 - 3 - 0.56643732000000 3 1.57164411773465 1.47004117833081 -1.17857665077102 - -3.81477012999935 3.04307192999850 - -2.41536346999667 - 0.64205896910888 2 0.52689769000000 0.40325781074377 - -0.47714106999951 - 0.99094149595510 1 0.19914139000045 - -Sn GTH-PBE-q14 GTH-GGA-q14 - 2 2 10 0 - 0.51502107708476 1 3.16670648165947 - 3 - 0.47772368651705 3 11.00421227767944 -6.57350689046123 1.50686436284660 - 10.72002381055840 -3.89070823290583 - 3.01437531961040 - 0.55859231915375 2 4.63978965857727 -2.21706832399865 - 2.57356613175348 - 0.37304414840032 2 -3.91810285452784 -0.84012793335581 - 0.95326188834208 - -Sn GTH-PBE-q22 GTH-GGA-q22 - 4 8 10 0 - 0.39149723398915 3 24.08309675776378 -4.55330180950720 -0.08561602975625 - 3 - 0.31964947423292 2 0.70666194302869 4.28491004849059 - -5.74532867948864 - 0.38542059707297 2 -0.13621592074297 -0.61441715308060 - 0.66342208232371 - 0.45367156713481 2 1.75377326538359 -3.09368801902467 - 3.58774275085343 - -Sb GTH-PBE-q5 GTH-GGA-q5 - 2 3 0 0 - 0.58999979470812 1 7.93902140221844 - 3 - 0.55613638191086 3 1.43085258971511 1.26142607952191 -0.92323354402344 - -3.13013426699289 2.38377814897866 - -1.89206627373718 - 0.62283165585799 2 0.56147246674331 0.30484495316684 - -0.36070008513226 - 0.88948669176976 1 0.27086902636039 - -Sb GTH-PBE-q15 GTH-GGA-q15 - 2 3 10 0 - 0.50105990573830 1 3.38639852426743 - 3 - 0.47521840765032 3 11.19253484122695 -6.57350322380765 1.50686339282902 - 10.70034915728365 -3.89070937716313 - 2.83727579315094 - 0.53971785487079 2 4.66098042758325 -2.21706755096867 - 2.58544306211700 - 0.37635769461183 2 -3.79372158661149 -0.84012857159923 - 0.95119868193459 - -Sb GTH-PBE-q23 GTH-GGA-q23 - 4 9 10 0 - 0.38550183512675 3 24.08740696291700 -4.50430538477145 -0.14955532413741 - 3 - 0.32445790668912 2 0.65442051961136 4.28491200272685 - -5.81407209766335 - 0.38236407682531 2 -0.16702894694908 -0.61441768971862 - 0.71727144410281 - 0.44875824477378 2 1.76881450253706 -3.09368862576718 - 3.57329322831823 - -Te GTH-PBE-q6 GTH-GGA-q6 - 2 4 0 0 - 0.57499960827078 1 8.72368706012866 - 3 - 0.57492341611401 3 1.40181563132861 0.97877816269170 -0.48630683205186 - -2.05456930974358 1.25563630639667 - -0.99662898245875 - 0.58988946210054 2 0.76479340065912 0.32398561529281 - -0.38334828055411 - 0.81339084269600 1 0.34486817810557 - -Te GTH-PBE-q16 GTH-GGA-q16 - 2 4 10 0 - 0.50002760864247 1 3.77088955967699 - 3 - 0.47037849645565 3 11.00838142929151 -6.57351685804866 1.50687055464522 - 10.69363612733004 -3.89070860864174 - 2.67189462259441 - 0.51929266661508 2 4.57799170460327 -2.21706675404359 - 2.59620198139812 - 0.38239304915294 2 -3.78459972596923 -0.84012761454724 - 0.81048712649009 - -Te GTH-PBE-q24 GTH-GGA-q24 - 4 10 10 0 - 0.38373986206666 3 23.94006003724759 -4.29377696571401 -0.34104443072761 - 3 - 0.32259236318803 2 0.74630685978462 4.28491323717400 - -5.88760470623309 - 0.34168624551925 2 -0.22902119187127 -0.61441712312379 - 0.67189864180243 - 0.45435015159762 2 1.76534473040166 -3.09368786458657 - 3.66918067002780 - -I GTH-PBE-q7 GTH-GGA-q7 - 2 5 0 0 - 0.56000025678691 1 8.21775094026508 - 3 - 0.53192887671737 3 2.30815100943733 1.00390943945418 -0.95915634381460 - -2.85562978479759 2.47652990794884 - -1.96583009396094 - 0.58918228402629 2 0.90648148475635 0.42507077708561 - -0.50295137419776 - 0.73972340009943 1 0.47919828636837 - -I GTH-PBE-q17 GTH-GGA-q17 - 2 5 10 0 - 0.49536553190951 1 4.50410000007396 - 3 - 0.46526297433160 3 10.91209809969239 -6.57351065013269 1.50686731737163 - 10.67400905952577 -3.89071140768355 - 2.58810575775331 - 0.49484434130935 2 4.59220278913208 -2.21706498311478 - 2.69618974038655 - 0.38939930627983 2 -3.61574427583443 -0.84012784961321 - 0.57147893662092 - -I GTH-PBE-q25 GTH-GGA-q25 - 4 11 10 0 - 0.38225411397406 3 23.80337746876152 -4.40613368178570 -0.50386637588316 - 3 - 0.32259703612659 2 0.96832566344601 4.28491388947903 - -5.98196612847151 - 0.31565751994671 2 -0.24652860631174 -0.61441711855554 - 0.67320784372808 - 0.44657907440947 2 1.77815569310564 -3.09368664691415 - 3.71470732389363 - -Xe GTH-PBE-q8 GTH-GGA-q8 - 2 6 0 0 - 0.55999978977226 1 8.04654021234313 - 3 - 0.53049437237455 3 2.23338415986291 1.20035962244853 -0.99850057340096 - -3.17371586582808 2.57811034253054 - -2.04631376349586 - 0.58177413879504 2 0.79697870334835 0.59123278015708 - -0.69955679708249 - 0.68554488502027 1 0.56019287733350 - -Xe GTH-PBE-q18 GTH-GGA-q18 - 2 6 10 0 - 0.49450743501571 1 5.07759716247842 - 3 - 0.45915206416588 3 10.81937112076561 -6.57000018193811 1.50999981336087 - 10.58100428092909 -3.88999951521658 - 2.53025027022644 - 0.47713529480799 2 4.59165673261083 -2.21999968147230 - 2.68060582548827 - 0.40535397280838 2 -3.42328039140821 -0.83999995497217 - 0.38877550252423 - -Xe GTH-PBE-q26 GTH-GGA-q26 - 4 12 10 0 - 0.38043843401557 3 23.97989356523064 -4.68250215872306 -0.59078821809440 - 3 - 0.32972539015456 2 1.06541303430302 4.28491358881092 - -6.23622366115256 - 0.31027975140113 2 -0.28521935246658 -0.61441672930438 - 0.66172271920281 - 0.44702472103403 2 1.78528373607685 -3.09368746050493 - 3.72338659401610 - -Cs GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 1.60329986376360 0 - 3 - 0.88709544916927 3 0.95905380340162 -0.06477758949798 -0.18759962344311 - -0.10231184224768 0.57685639728501 - -0.29818517122404 - 1.31281208016619 2 0.11198619925039 1.23277240141364 - 0.55901067838454 - 1.03659492542375 1 -0.68008657967232 - -Cs GTH-PBE-q9 GTH-GGA-q9 - 3 6 0 0 - 0.53944335394382 2 33.31969122483321 -2.85337047076807 - 4 - 0.45978006423604 2 -3.32830803861085 2.45566156055806 - -3.18729000144995 - 0.36609196616057 2 -5.00460606725369 0.84038831941436 - -0.99685801255397 - 0.76969104807320 1 0.19821688580867 - 0.59703916986641 1 -1.55046984390113 - -Ba GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 1.11938139209922 1 0.00046211552541 - 3 - 1.10391546903308 3 1.66326255886703 -0.44754863387239 -0.13878308672081 - 0.47077271073800 0.18681531787375 - -0.18184492897630 - 1.30696997201096 2 0.82016054328870 -0.38785881375891 - 0.38196247033393 - 0.86073045106637 1 -0.85307597824496 - -Ba GTH-PBE-q10 GTH-GGA-q10 - 4 6 0 0 - 0.54038307041929 2 24.46539457949801 -2.41348621574362 - 4 - 0.47770326922279 2 0.04814339385326 1.16931875840414 - -1.50842675052553 - 0.39167953554791 2 0.80011854704033 -1.61683825260533 - 1.91310822586182 - 0.67230861554601 1 0.38975653861904 - 0.30050814470980 1 -19.65383475813038 - -La GTH-PBE-q3 GTH-GGA-q3 - NA - -La GTH-PBE-q11 GTH-GGA-q11 - 4 6 1 0 - 0.53556857117230 3 20.70977017197973 -1.70478324792685 0.01456953467798 - 4 - 0.53366302986146 2 -0.09599693969649 1.07859756912099 - -1.38418380696703 - 0.31278268193430 2 0.05344678364116 0.67328825345458 - -0.55273303676853 - 0.60922823113814 1 0.35602006111173 - 0.29943784752123 1 -18.54517560010066 - -La GTH-PBE-q29 GTH-GGA-q29 - NA - - -Ce GTH-PBE-q4 GTH-GGA-q4 - NA - -Ce GTH-PBE-q12 GTH-GGA-q12 - 4 6 0 2 - 0.53154207929294 2 18.79579616245609 -0.89677510457578 - 4 - 0.51733479064832 2 1.39574495965298 0.63822074638581 - -1.53841440543820 - 0.42914498135975 2 0.83538870278689 0.82459543991777 - -1.54524618215540 - 0.62312363633448 1 0.15561894296233 - 0.30457314330696 1 -17.24688698952353 - -Ce GTH-PBE-q30 GTH-GGA-q30 - 6 12 11 1 - 0.20023676415652 2 147.89569874605343 3.98147863194881 - 4 - 0.23888920297065 2 2.45967228171085 4.20999892849392 - -5.43153060220176 - 0.17285619219171 3 -4.78836190524341 11.78843845118317 0.01475881165918 - -13.99723840381655 -0.03492688063493 - 0.13468722672975 - 0.17178056618808 1 -14.90965508548769 - 0.26523665553317 1 -4.75045410352283 - -Pr GTH-PBE-q5 GTH-GGA-q5 - NA - -Pr GTH-PBE-q13 GTH-GGA-q13 - 4 6 0 3 - 0.53268640516637 2 18.62684600556179 -0.52737147177573 - 4 - 0.51913845214387 2 1.06618846341756 0.59344882253662 - -1.66840794174913 - 0.47020306936171 2 1.10435114870718 0.81049203795853 - -1.87257187844968 - 0.67353715435291 1 0.03385605959100 - 0.30123757341753 1 -17.98036844914272 - -Pr GTH-PBE-q31 GTH-GGA-q31 - NA - - -Nd GTH-PBE-q6 GTH-GGA-q6 - NA - -Nd GTH-PBE-q14 GTH-GGA-q14 - 4 6 0 4 - 0.52650146760315 2 17.82345239171632 -0.42219542693163 - 4 - 0.49803348759941 2 1.56426580453073 0.83697126955885 - -2.15415793915092 - 0.46497546237350 2 0.72471423299441 0.69854081026453 - -1.65753760485448 - 0.32015979435768 1 -0.36549290128928 - 0.29467515436802 1 -18.52479149877614 - -Nd GTH-PBE-q32 GTH-GGA-q32 - NA - - -Pm GTH-PBE-q7 GTH-GGA-q7 - NA - -Pm GTH-PBE-q15 GTH-GGA-q15 - 4 6 0 5 - 0.52697259212661 2 18.32123980151169 -0.48682876167464 - 4 - 0.48751918106952 2 1.30151284442551 0.98129920782617 - -2.50320805815867 - 0.46958499575617 2 0.16310881330318 0.66106860025899 - -1.56837009240827 - 0.47196614439501 1 -0.41240847875852 - 0.29161764193742 1 -19.30712865098467 - -Pm GTH-PBE-q33 GTH-GGA-q33 - NA - - -Sm GTH-PBE-q8 GTH-GGA-q8 - NA - -Sm GTH-PBE-q16 GTH-GGA-q16 - 4 6 0 6 - 0.52514590357984 2 17.23697901375500 -0.52837194817387 - 4 - 0.47831074644640 2 1.70447833324943 1.03129102861743 - -2.66672896616962 - 0.49206253436184 2 -0.09126117083288 0.46789905588029 - -1.11069818141399 - 0.46307580013400 1 -0.43242939031758 - 0.28440477240834 1 -19.97448543335341 - -Sm GTH-PBE-q34 GTH-GGA-q34 - NA - - -Eu GTH-PBE-q9 GTH-GGA-q9 - NA - -Eu GTH-PBE-q17 GTH-GGA-q17 - 4 6 0 7 - 0.52125691109929 2 17.42425611732989 -0.64364446525655 - 4 - 0.46741498223110 2 1.78338308721246 1.12914091901898 - -2.91135575084290 - 0.44640738969185 2 0.51844976743015 0.90207962803208 - -2.12655159763220 - 0.48900676936535 1 -0.41848909634445 - 0.27841549793417 1 -20.95522471801818 - -Eu GTH-PBE-q35 GTH-GGA-q35 - NA - - -Gd GTH-PBE-q10 GTH-GGA-q10 - NA - -Gd GTH-PBE-q18 GTH-GGA-q18 - 4 6 0 8 - 0.51624464647099 2 17.52396833348880 -0.54663332783287 - 4 - 0.46291312960287 2 1.53477928629474 1.19135436296842 - -3.08884155472567 - 0.45424151197758 2 -0.03387161024089 0.66549164857185 - -1.68515102353127 - 0.48890583314939 1 -0.59778346390808 - 0.27356726321144 1 -21.94024764382248 - -Gd GTH-PBE-q36 GTH-GGA-q36 - NA - - -Tb GTH-PBE-q11 GTH-GGA-q11 - NA - -Tb GTH-PBE-q19 GTH-GGA-q19 - 4 6 0 9 - 0.51424108079261 2 17.61635619309037 -0.77707686892175 - 4 - 0.44927360255877 2 1.72632060518693 1.32962090782542 - -3.42649598139187 - 0.42429027388852 2 0.55568301657703 1.17685553169257 - -2.77716073193994 - 0.48380953464056 1 -0.62319304679579 - 0.26818335901220 1 -22.90802207734887 - -Tb GTH-PBE-q37 GTH-GGA-q37 - NA - - -Dy GTH-PBE-q12 GTH-GGA-q12 - NA - -Dy GTH-PBE-q20 GTH-GGA-q20 - 4 6 0 10 - 0.51225854309749 2 16.98367970763863 -0.95190340302924 - 4 - 0.44062261225849 2 1.95018959249122 1.37231787547393 - -3.54542943923912 - 0.43451305929799 2 0.01620602206794 0.86333473311342 - -2.04130927761813 - 0.46489678150188 1 -0.68174680185057 - 0.26156421836384 1 -23.92797818845739 - -Dy GTH-PBE-q38 GTH-GGA-q38 - NA - - -Ho GTH-PBE-q13 GTH-GGA-q13 - NA - -Ho GTH-PBE-q21 GTH-GGA-q21 - 4 6 0 11 - 0.51015827058099 2 16.78419424087482 -1.16701268643415 - 4 - 0.43203020627220 2 2.05839700264235 1.42219528719174 - -3.67443601279491 - 0.42349147150160 2 0.27484239514264 0.99398774881639 - -2.35062692870867 - 0.44701220475195 1 -0.73657892256568 - 0.25499807043771 1 -25.21362760827995 - -Ho GTH-PBE-q39 GTH-GGA-q39 - NA - - -Er GTH-PBE-q14 GTH-GGA-q14 - NA - -Er GTH-PBE-q22 GTH-GGA-q22 - 4 6 0 12 - 0.50668493387378 2 17.08969072409164 -1.42533643655258 - 4 - 0.42013872446928 2 2.15511603751521 1.54121801481592 - -3.97948270550192 - 0.41456875663490 2 0.03394800061904 0.96870219023776 - -2.29248291462602 - 0.41821466795884 1 -0.99634934731473 - 0.24907574225037 1 -26.69703942398228 - -Er GTH-PBE-q40 GTH-GGA-q40 - NA - - -Tm GTH-PBE-q15 GTH-GGA-q15 - NA - -Tm GTH-PBE-q23 GTH-GGA-q23 - 4 6 0 13 - 0.49519359786377 2 17.57162722224646 -1.56944210107398 - 4 - 0.41195849341468 2 2.09618408955857 1.59600190778226 - -4.00300560857978 - 0.39890765192287 2 -0.09875833323311 0.94099983772578 - -2.22260378096946 - 0.38715524834945 1 -1.29509286637527 - 0.24249115828502 1 -28.12522286416987 - -Tm GTH-PBE-q41 GTH-GGA-q41 - NA - - -Yb GTH-PBE-q16 GTH-GGA-q16 - NA - -Yb GTH-PBE-q24 GTH-GGA-q24 - 4 6 0 14 - 0.50054046395179 2 17.45566321986105 -1.75584305626733 - 4 - 0.39961565371124 2 2.10931891516662 1.85663797642823 - -4.82132483832287 - 0.41516012408841 2 -0.91656760180288 0.69958462269570 - -1.69290141931985 - 0.44475273442505 1 -0.90758834374889 - 0.23852947348096 1 -29.93593869239432 - -Yb GTH-PBE-q42 GTH-GGA-q42 - NA - - -Lu GTH-PBE-q17 GTH-GGA-q17 - NA - -Lu GTH-PBE-q25 GTH-GGA-q25 - 4 6 1 14 - 0.49582040308406 2 17.23716571818317 -1.65279328807172 - 4 - 0.39154433206682 2 2.21302962135748 2.09462451275774 - -5.41194159145858 - 0.39302128479986 2 -0.71126852702480 1.15404023850946 - -2.73100532020050 - 0.43513868028634 1 -1.18254151806406 - 0.23254667880161 1 -31.85562345377245 - -Lu GTH-PBE-q43 GTH-GGA-q43 - NA - -Hf GTH-PBE-q4 GTH-GGA-q4 - NA - -Hf GTH-PBE-q12 GTH-GGA-q12 - 4 6 2 0 - 0.56104584991073 2 15.52441895911770 -2.44359764404271 - 3 - 0.31610959385821 3 -10.88833254410283 27.37264686740678 -14.96157008223626 - -59.66723268080275 38.63060632647993 - -30.65365852239080 - 0.36211303239813 2 -9.66062285551301 9.22329770081851 - -10.92450949781973 - 0.41581967799850 2 -2.74881235933205 0.48133466221167 - -0.54577663673036 - -Ta GTH-PBE-q5 GTH-GGA-q5 - 2 0 3 0 - 0.75804674132947 1 3.65369571141392 - 3 - 0.60414994223206 2 2.03242664346720 -1.17236715132084 - 3.07697377853430 - 0.78746277132812 2 0.59375721684790 -0.50080202885705 - 1.21748524750428 - 0.53152773638616 2 -2.20252209128652 0.73493500080287 - -1.67875577707861 - -Ta GTH-PBE-q13 GTH-GGA-q13 - 4 6 3 0 - 0.55027657278865 2 13.38035965413466 -2.25039896701601 - 3 - 0.40094613481491 3 -4.44484786185763 4.17648757401039 1.87560622056796 - -2.33116128460642 -4.84279804959171 - 3.84364966417834 - 0.35653341763458 2 -7.60711561589237 8.17895445633630 - -9.67753732503080 - 0.41824979312172 2 -1.11368795387230 -0.87533083880794 - 0.99252634597901 - -W GTH-PBE-q6 GTH-GGA-q6 - 2 0 4 0 - 0.72050756369340 1 10.67791402867254 - 3 - 0.46955812581541 2 5.80381341086577 -2.07062569558656 - 2.68436023716806 - 0.72686061499332 2 1.78876854229878 -2.55398792356217 - 3.01660797538436 - 0.50073639703526 2 -10.59727721508093 6.44789402003619 - -7.28982568628632 - -W GTH-PBE-q14 GTH-GGA-q14 - 4 6 4 0 - 0.54032790699941 2 13.41930944764708 -2.21085137109861 - 3 - 0.39747880977370 3 -4.13184905031361 3.83542682090715 2.23317857859534 - -1.31924200722531 -5.76604829819912 - 4.57661016261964 - 0.35193023903637 2 -7.46973298850924 8.11232651729238 - -9.59979561243089 - 0.41211374669306 2 -0.95464288303456 -1.06745295482892 - 1.21037676967506 - -Re GTH-PBE-q7 GTH-GGA-q7 - 2 0 5 0 - 0.69530841965662 1 8.21946601362903 - 3 - 0.52992975582662 2 2.26945889754446 -1.36659520838666 - 3.63036963409955 - 0.74652385730805 2 0.49746248831122 -0.39095113044762 - 0.99728499087209 - 0.49774764050680 2 -3.69375427355733 0.83544067030461 - -1.90392966054490 - -Re GTH-PBE-q15 GTH-GGA-q15 - 4 6 5 0 - 0.53017388789049 2 13.45917310252137 -2.22872926275259 - 3 - 0.39423999582801 3 -3.70147628816915 3.15477784575602 2.85593352060819 - 0.57236475557394 -7.37399483431220 - 5.85292975738002 - 0.34973460901417 2 -7.06224748964019 7.56676096282495 - -8.95380156912976 - 0.40185601535088 2 -0.90016084448918 -1.14916799481408 - 1.30302480471966 - -Os GTH-PBE-q8 GTH-GGA-q8 - 2 0 6 0 - 0.64677310553536 1 10.73633042402574 - 3 - 0.53431568538035 2 2.44727069906309 -1.08870745191025 - 2.89899090519295 - 0.70265220205906 2 0.46208667653086 -0.55121535408745 - 1.32852074395928 - 0.47457453457466 2 -4.53507682148693 0.72115616767250 - -1.63533996181386 - -Os GTH-PBE-q16 GTH-GGA-q16 - 4 6 6 0 - 0.52039846769278 2 13.45877358523923 -2.23090394813020 - 3 - 0.39094945565261 3 -3.26632823361263 2.36003424177637 3.61101659954542 - 2.82667602919905 -9.32361914522384 - 7.40035576066489 - 0.34638466882807 2 -6.89299816449322 7.52931888990526 - -8.90168388446201 - 0.39286112196292 2 -0.94268217258375 -1.08157041201650 - 1.22704304876132 - -Ir GTH-PBE-q9 GTH-GGA-q9 - 2 0 7 0 - 0.64350111133947 1 10.74838559388928 - 3 - 0.51611165319984 2 2.51779480521981 -1.08870834647691 - 3.04259130975109 - 0.69101139148473 2 0.46227403019371 -0.55142195849762 - 1.33764341539171 - 0.46892815720435 2 -4.54556988538067 0.72115637112519 - -1.67538502587016 - -Ir GTH-PBE-q17 GTH-GGA-q17 - 4 6 7 0 - 0.51061140836480 2 13.41757109970722 -2.33843822555249 - 3 - 0.38849849487784 3 -2.52569836292839 1.05517486211889 4.67506882054885 - 6.24179885908026 -12.07095778587441 - 9.58005666446976 - 0.33969526297806 2 -6.52123539987241 7.35318507764368 - -8.70023331878484 - 0.37884277633614 2 -0.85596319997352 -1.17534828590223 - 1.33284421249476 - -Pt GTH-PBE-q10 GTH-GGA-q10 - 1 0 9 0 - 0.61826692366515 1 11.04790568969806 - 3 - 0.53124478592822 2 2.44773467176559 -1.02259795550098 - 2.68239816319134 - 0.66419523332931 2 0.40840114588143 -0.69557682598414 - 1.64771490278013 - 0.45027711751471 2 -4.55193677928683 0.92707007521914 - -2.09665983696674 - -Pt GTH-PBE-q18 GTH-GGA-q18 - 3 6 9 0 - 0.50023834323855 2 8.80761682949933 -0.29224695728328 - 3 - 0.29800450113165 3 -5.96986332819754 24.21289965999992 -13.78967804212236 - -53.68763413000000 35.60479890000057 - -28.26151565156513 - 0.36058361183697 3 -6.67487820215815 7.17066020916068 0.76690369999558 - -7.20698813982077 -1.81482537999368 - 1.29035948697583 - 0.34053295964396 2 -8.58990455000000 9.41012199999454 - -10.68007537015553 - -Au GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.65012962406511 2 -1.93433361303712 -1.76301507822439 - 2 - 0.91899990197208 3 1.53884703597749 0.18154008148751 -0.19322359881314 - -0.39867555779933 0.49893059659266 - -0.80160419188383 - 1.15961099620762 3 0.47119620767425 0.27510634936960 -0.06250902847804 - -0.49750710168458 0.14763684068549 - -0.25336590837855 - -Au GTH-PBE-q11 GTH-GGA-q11 - 1 0 10 0 - 0.59065486855475 1 11.69462234827740 - 3 - 0.52138453813799 2 2.71159081846225 -1.04613450095615 - 2.89865600996397 - 0.63316930086754 2 0.42933680608307 -0.86956740369951 - 2.07628710648111 - 0.43686196135570 2 -4.71920045748088 0.72777076344627 - -1.72305655837391 - -Au GTH-PBE-q19 GTH-GGA-q19 - 3 6 10 0 - 0.48472320495851 2 7.99131735166475 0.40089668184795 - 3 - 0.29217652506696 3 -5.98573427013047 26.10502302005334 -15.17622051290466 - -58.38550875191492 39.18482985619110 - -31.10326112195930 - 0.36185975995283 3 -5.87457506659536 4.73144490083833 2.92710627135590 - -0.72517774891052 -6.92679630468182 - 4.90302753826367 - 0.34626721277099 2 -8.80479836768511 9.49191508268646 - -10.76246780190128 - -Hg GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.64041056392485 1 -3.29822541323821 - 3 - 0.81220444266270 3 1.79174537464775 0.18053038860515 -0.19516598520092 - -0.47577137986105 0.50391628907100 - -0.76185952636827 - 1.05579685305736 2 0.48297040300014 0.22464144162793 - -0.50853965783736 - 1.10176712679387 1 0.19113570333873 - -Hg GTH-PBE-q12 GTH-GGA-q12 - 2 0 10 0 - 0.57002208444097 1 8.47949827849970 - 3 - 0.53001253551471 2 7.39361296292855 -2.96994050875310 - 3.84452565363734 - 0.63556842061258 2 3.55852581957466 -1.72287674636409 - 2.03865553622616 - 0.40797682821211 2 -8.61399795608438 5.00756086961398 - -5.67812785837039 - -Hg GTH-PBE-q20 GTH-GGA-q20 - 4 6 10 0 - 0.49249475825194 2 7.12907266070063 0.46435797886385 - 3 - 0.29395003491232 3 -5.72904074911577 26.10501825625909 -15.17621380287809 - -58.37695815087706 39.18481671900480 - -31.30486077045057 - 0.36492399354116 3 -5.89585888145087 4.73148318335506 2.92707934980281 - -0.72219795077228 -6.92678065319000 - 4.86176744159500 - 0.35239179600413 2 -8.72559651593240 9.49191369982618 - -10.76225726197094 - -Tl GTH-PBE-q3 GTH-GGA-q3 - 2 1 0 0 - 0.62718736424795 1 -1.22805508833547 - 3 - 0.75425166757617 3 1.89171263023460 0.11761517806315 -0.19062738997565 - -0.28331837518376 0.49219655005255 - -0.75278269962687 - 0.90678602221629 2 0.75994146392826 0.24793468534072 - -0.54082153653892 - 1.06218628668151 1 0.33592867722347 - -Tl GTH-PBE-q13 GTH-GGA-q13 - 2 1 10 0 - 0.54999550045939 1 12.29118074476246 - 3 - 0.51284858606285 2 7.19025401817334 -2.86301028175940 - 3.70720598247492 - 0.57715753247504 2 4.75103861165314 -3.67332525750975 - 4.34635472033365 - 0.39327790343274 2 -11.01269475661979 6.42159210528649 - -7.28142395497986 - -Tl GTH-PBE-q21 GTH-GGA-q21 - 4 7 10 0 - 0.48271243137487 2 7.15872500172547 0.45867471608462 - 3 - 0.28947307434305 3 -5.74646118756761 26.10502884722757 -15.17622268532535 - -58.38117876119384 39.18480947038177 - -31.30682912627588 - 0.37077959502267 3 -5.91046361076375 4.73149445087162 2.92706617638444 - -0.68976535568342 -6.92676920045836 - 4.86982565206428 - 0.34720090409639 2 -8.73125571421580 9.49190847858756 - -10.80032147616671 - -Pb GTH-PBE-q4 GTH-GGA-q4 - 2 2 0 0 - 0.63317721197332 1 0.78054114137266 - 3 - 0.71106631029872 3 1.98843169841181 0.06388669950676 -0.19665749366026 - -0.14892236105655 0.50776961865513 - -0.77933946955902 - 0.85316106257631 2 0.89850135178426 0.22860194328578 - -0.50401253719938 - 0.97202986330242 1 0.47585933693281 - -Pb GTH-PBE-q14 GTH-GGA-q14 - 2 2 10 0 - 0.53040428236053 1 12.56131650311111 - 3 - 0.49568475067495 2 8.43482906482112 -3.44005615312221 - 4.44343457830040 - 0.56816450205064 2 4.99578873769302 -2.89639919231617 - 3.43472860593276 - 0.40423957915412 2 -6.82458220281368 1.83782673302281 - -2.08421366808718 - -Pb GTH-PBE-q22 GTH-GGA-q22 - 4 8 10 0 - 0.47430925918470 2 7.17635132812430 0.46287266598171 - 3 - 0.28750176806965 3 -5.76597465761726 26.10502295182793 -15.17620973158241 - -58.38166541151799 39.18480620668290 - -31.34568764605958 - 0.37089576405178 3 -5.91116995413923 4.73149188860750 2.92706825994297 - -0.70009404822693 -6.92676802566705 - 4.88298158561891 - 0.34738131718917 2 -8.72217878012541 9.49191131836268 - -10.79336011418028 - -Bi GTH-PBE-q5 GTH-GGA-q5 - 2 3 0 0 - 0.61736905464622 1 6.71199917769009 - 3 - 0.67890038254930 3 1.37759219138783 0.19895422872228 -0.11491882888985 - -0.49270281735523 0.29671890363934 - -0.46103006555318 - 0.80532684035722 2 0.67940706072334 0.17027045767487 - -0.37504466752136 - 0.93474620450667 1 0.39652821525100 - -Bi GTH-PBE-q15 GTH-GGA-q15 - 2 3 10 0 - 0.50967088015777 1 13.40016204608675 - 3 - 0.48113735341269 2 9.54207606475169 -3.94511460416083 - 5.09217800258179 - 0.54875271179780 2 5.63192667133137 -3.17713966257880 - 3.75749340359460 - 0.39734963788413 2 -6.03362039427492 0.92523549757308 - -1.04863239661179 - -Bi GTH-PBE-q23 GTH-GGA-q23 - 4 9 10 0 - 0.46518529939811 2 7.16291319644411 0.45503930789423 - 3 - 0.28535784751861 3 -5.76249255543382 26.10501761356083 -15.17620866096991 - -58.39055545037753 39.18480694235685 - -31.36054775254877 - 0.37292023073189 3 -5.89674097890689 4.73149195995497 2.92707002106531 - -0.69614846402099 -6.92677426136704 - 4.88265867647788 - 0.35098331440250 2 -8.70169646125427 9.49191211399932 - -10.77882706019789 - -Po GTH-PBE-q6 GTH-GGA-q6 - 2 4 0 0 - 0.59217016730606 1 8.13704931131590 - 3 - 0.80444131055489 3 0.32637368116881 0.10539948857431 0.52809473562354 - 0.72287184614558 -1.36353411661414 - 1.08205382750946 - 0.81671655438584 2 0.15719244102117 0.37530255370872 - -0.44445995988105 - 0.89008358737875 1 0.45789763178724 - -Po GTH-PBE-q16 GTH-GGA-q16 - 2 4 10 0 - 0.49899705949721 3 13.05916067283894 0.33053911454575 -0.10371580887625 - 3 - 0.47888563539601 2 9.34634521510137 -3.94511964425374 - 5.12202821217828 - 0.54120986983498 2 5.73354538220681 -3.17707836973151 - 3.73350506262814 - 0.38432419523256 2 -6.11124463594520 0.92523265355840 - -1.05651348084201 - -Po GTH-PBE-q24 GTH-GGA-q24 - 4 10 10 0 - 0.45445706954816 2 7.27908946809391 0.28509612506245 - 3 - 0.28274478055545 3 -5.83366806899775 26.10502253881996 -15.17621000744003 - -58.39222164856734 39.18480660633013 - -31.36157761734535 - 0.36975533772149 3 -5.84249222395674 4.73149002436867 2.92707182792688 - -0.69701754995282 -6.92677369988906 - 4.86557050135280 - 0.34969811806138 2 -8.78053617702601 9.49191248344017 - -10.77053266018237 - -At GTH-PBE-q7 GTH-GGA-q7 - 2 5 0 0 - 0.57989357524317 1 14.20632541059481 - 3 - 0.66675653736708 3 -0.37880997743481 0.66112652290319 0.27884894390549 - -0.40003332139879 -0.71998576260609 - 0.57149689364016 - 0.65204262719196 2 0.25551508341253 0.32622840672289 - -0.38704123227337 - 0.85407429368808 1 0.45049925686367 - -At GTH-PBE-q17 GTH-GGA-q17 - 2 5 10 0 - 0.49942615815914 3 13.06359645539277 0.35999660900018 -0.09861774795903 - 3 - 0.46497976497735 2 9.33682342433556 -3.94511920634005 - 5.11899228059897 - 0.52558004917348 2 5.77050916853651 -3.17707685071399 - 3.75325345643645 - 0.38801205499925 2 -6.13324160035664 0.92523278651548 - -1.05168692814539 - -At GTH-PBE-q25 GTH-GGA-q25 - 4 11 10 0 - 0.44628607217018 2 7.28381677257663 0.23054502576920 - 3 - 0.27885912219428 3 -5.88154595183123 26.10502820210140 -15.17621756920536 - -58.39108854365154 39.18481106857567 - -31.49516412849314 - 0.36895218892197 3 -5.88798166402627 4.73149193196076 2.92707126183301 - -0.69886547788470 -6.92677690607329 - 4.80037466496986 - 0.35582491410128 2 -8.77335019113566 9.49191220231676 - -10.87678952415820 - -Rn GTH-PBE-q8 GTH-GGA-q8 - 2 6 0 0 - 0.56976147373000 1 16.19009439432345 - 3 - 0.63514392700915 3 -0.58189191375165 0.80312813544374 0.29738582062557 - -0.55309026994603 -0.76784718792168 - 0.60945600102367 - 0.64730208494156 2 0.15828567264304 0.30517346268024 - -0.36280933601011 - 0.80549395111977 1 0.51078708742816 - -Rn GTH-PBE-q18 GTH-GGA-q18 - 2 6 10 0 - 0.50577369723434 3 13.13085737454647 0.17307162418017 -0.22242325100291 - 3 - 0.46680641972495 2 9.39584597068366 -3.94512009169294 - 5.00271462153630 - 0.52555845832778 2 5.76700286138708 -3.17707721200812 - 3.69095778067359 - 0.38770671830034 2 -6.04155087007128 0.92523282986732 - -1.05674609415632 - -Rn GTH-PBE-q26 GTH-GGA-q26 - 4 12 10 0 - 0.43317072330926 2 7.25230000473133 0.21355525146461 - 3 - 0.27436800272130 3 -5.83829569280137 26.10503886915613 -15.17622132681492 - -58.40264870561197 39.18481759031067 - -31.54840710226699 - 0.36959963812269 3 -5.78957532659083 4.73149309369972 2.92707099836466 - -0.71438751753869 -6.92677763758236 - 4.68221475360108 - 0.36677947247538 2 -8.78439030234630 9.49191231376359 - -10.98665293099919 - - - -################################################################################ -# -# GTH Pseudopotentials optimized for SCAN -# -# &METHOD -# METHOD_TYPE KOHN-SHAM -# RELATIVISTIC DKH(3) -# &XC -# &XC_FUNCTIONAL -# &LIBXC -# FUNCTIONAL MGGA_X_SCAN -# &END LIBXC -# &LIBXC -# FUNCTIONAL MGGA_C_SCAN -# &END LIBXC -# &END XC_FUNCTIONAL -# &END XC -# &END METHOD -# -# &POTENTIAL -# CONFINEMENT_TYPE BARRIER -# CONFINEMENT 200. 4.0 12.0 -# &END POTENTIAL -# -# &POWELL -# WEIGHT_PSIR0 0.0 -# TARGET_POT_SEMICORE [eV] 0.003000 -# TARGET_POT_VALENCE [eV] 0.000300 -# TARGET_POT_VIRTUAL [eV] 0.003000 -# &END -# -# Pseudopotential form -# -# Atom Zcore Zval NC NPS NPP NPD NPF -# 1 H 0 1 2 0 0 0 0 -# 2 He 0 2 2 0 0 0 0 -# 3 Li 2 1 2 1 1 0 0 -# 0 3 4 0 0 0 0 -# 4 Be 2 2 2 1 1 0 0 -# 0 4 4 0 0 0 0 -# 5 B 2 3 2 1 0 0 0 -# 6 C 2 4 2 1 0 0 0 -# 7 N 2 5 2 1 0 0 0 -# 8 O 2 6 2 1 0 0 0 -# 9 F 2 7 2 1 0 0 0 -# 10 Ne 2 8 3 2 1 0 0 -# 11 Na 10 1 1 2 1 0 0 -# 2 9 3 1 1 0 0 -# 12 Mg 10 2 1 2 1 0 0 -# 2 10 3 1 1 0 0 -# 13 Al 10 3 1 2 1 0 0 -# 14 Si 10 4 1 2 1 0 0 -# 15 P 10 5 1 2 1 0 0 -# 16 S 10 6 1 2 1 0 0 -# 17 Cl 10 7 1 2 1 0 0 -# 18 Ar 10 8 1 2 1 0 0 -# 19 K 18 1 1 3 2 1 0 -# 10 9 3 2 2 0 0 -# 20 Ca 18 2 1 3 2 1 0 -# 10 10 2 2 2 1 0 -# 21 Sc 18 3 1 3 2 1 0 -# 10 11 2 2 2 1 0 -# 22 Ti 18 4 0 3 2 1 0 -# 10 12 2 2 2 1 0 -# 23 V 18 5 0 3 2 1 0 -# 10 13 2 2 2 1 0 -# 24 Cr 18 6 0 3 2 1 0 -# 10 14 2 2 2 1 0 -# 25 Mn 18 7 0 3 2 1 0 -# 10 15 2 2 2 1 0 -# 26 Fe 18 8 1 3 2 1 0 -# 10 16 2 2 2 1 0 -# 27 Co 18 9 1 3 2 1 0 -# 10 17 2 2 2 1 0 -# 28 Ni 18 10 1 3 2 1 0 -# 10 18 2 2 2 1 0 -# 29 Cu 28 1 1 3 2 1 0 -# 18 11 0 3 2 1 0 -# 10 19 2 2 2 1 0 -# 30 Zn 28 2 1 3 2 1 0 -# 18 12 0 3 2 1 0 -# 10 20 2 2 2 1 0 -# 31 Ga 28 3 0 3 2 1 0 -# 18 13 2 3 2 1 0 -# 10 21 3 2 2 1 0 -# 32 Ge 28 4 0 3 2 1 0 -# 18 14 0 3 2 1 0 -# 10 22 2 2 2 1 0 -# 33 As 28 5 0 3 2 1 0 -# 18 15 0 3 2 1 0 -# 10 23 2 2 2 1 0 -# 34 Se 28 6 2 3 2 1 0 -# 18 16 0 3 2 1 0 -# 10 24 2 2 2 1 0 -# 35 Br 28 7 1 3 2 1 0 -# 18 17 0 3 2 1 0 -# 10 25 2 2 2 1 0 -# 36 Kr 28 8 0 3 2 1 0 -# 18 18 1 3 2 1 0 -# 10 26 2 2 2 1 0 -# 37 Rb 36 1 2 3 2 1 0 -# 28 9 2 2 2 1 0 -# 38 Sr 36 2 2 3 2 1 0 -# 28 10 2 2 2 1 0 -# 39 Y 36 3 2 3 2 2 0 -# 28 11 3 2 2 2 0 -# 40 Zr 36 4 2 3 2 2 0 -# 28 12 3 2 2 2 0 -# 41 Nb 36 5 2 2 2 2 0 -# 28 13 2 2 2 2 0 -# 42 Mo 36 6 2 2 2 2 0 -# 28 14 2 2 2 2 0 -# 43 Tc 36 7 2 2 2 2 0 -# 28 15 2 2 2 2 0 -# 44 Ru 36 8 1 2 2 2 0 -# 28 16 2 2 2 2 0 -# 45 Rh 36 9 1 2 2 2 0 -# 28 17 2 2 2 2 0 -# 46 Pd 36 10 1 2 2 2 0 -# 28 18 2 2 2 2 0 -# 47 Ag 46 1 1 3 2 1 0 -# 36 11 1 3 2 2 0 -# 28 19 3 2 2 2 0 -# 48 Cd 46 2 1 3 2 1 0 -# 36 12 1 3 2 2 0 -# 28 20 3 2 2 2 0 -# 49 In 46 3 1 3 2 1 0 -# 36 13 1 3 2 2 0 -# 28 21 3 2 2 2 0 -# 50 Sn 46 4 1 3 2 1 0 -# 36 14 1 3 2 2 0 -# 28 22 3 2 2 2 0 -# 51 Sb 46 5 1 3 2 1 0 -# 36 15 1 3 2 2 0 -# 28 23 3 2 2 2 0 -# 52 Te 46 6 1 3 2 1 0 -# 36 16 1 3 2 2 0 -# 28 24 3 2 2 2 0 -# 53 I 46 7 1 3 2 1 0 -# 36 17 1 3 2 2 0 -# 28 25 3 2 2 2 0 -# 54 Xe 46 8 1 3 2 1 0 -# 36 18 1 3 2 2 0 -# 28 26 3 2 2 2 0 -# 55 Cs 54 1 0 3 2 1 0 -# 46 9 2 2 2 1 1 -# 56 Ba 54 2 1 3 2 1 0 -# 46 10 3 2 2 1 1 -# 57 La 54 3 -# 46 11 3 2 3 1 1 -# 28 29 -# 58 Ce 54 4 -# 46 12 2 2 2 1 1 -# 28 30 2 2 3 1 1 -# 59 Pr 54 5 -# 46 13 2 2 2 1 1 -# 28 31 -# 60 Nd 54 6 -# 46 14 2 2 2 1 1 -# 28 32 -# 61 Pm 54 7 -# 46 15 2 2 2 1 1 -# 28 33 -# 62 Sm 54 8 -# 46 16 2 2 2 1 1 -# 28 34 -# 63 Eu 54 9 -# 46 17 2 2 2 1 1 -# 28 35 -# 64 Gd 54 10 -# 46 18 2 2 2 1 1 -# 28 36 -# 65 Tb 54 11 -# 46 19 2 2 2 1 1 -# 28 37 -# 66 Dy 54 12 -# 46 20 2 2 2 1 1 -# 28 38 -# 67 Ho 54 13 -# 46 21 2 2 2 1 1 -# 28 39 -# 68 Er 54 14 -# 46 22 2 2 2 1 1 -# 28 40 -# 69 Tm 54 15 -# 46 23 2 2 2 1 1 -# 28 41 -# 70 Yb 54 16 -# 46 24 2 2 2 1 1 -# 28 42 -# 71 Lu 54 17 -# 46 25 2 2 2 1 1 -# 28 43 -# 72 Hf 68 4 -# 60 12 2 3 2 2 0 -# 73 Ta 68 5 1 2 2 2 0 -# 60 13 2 3 2 2 0 -# 74 W 68 6 1 2 2 2 0 -# 60 14 2 3 2 2 0 -# 75 Re 68 7 1 2 2 2 0 -# 60 15 2 3 2 2 0 -# 76 Os 68 8 1 2 2 2 0 -# 60 16 2 3 2 2 0 -# 77 Ir 68 9 1 2 2 2 0 -# 60 17 2 3 2 2 0 -# 78 Pt 68 10 1 2 2 2 0 -# 60 18 2 3 2 2 0 -# 79 Au 78 1 2 3 3 0 0 -# 68 11 1 2 2 2 0 -# 60 19 2 3 3 2 0 -# 80 Hg 78 2 1 3 2 1 0 -# 68 12 1 2 2 2 0 -# 60 20 2 3 3 2 0 -# 81 Tl 78 3 1 3 2 1 0 -# 68 13 1 2 2 2 0 -# 60 21 2 3 3 2 0 -# 82 Pb 78 4 1 3 2 1 0 -# 68 14 2 2 2 2 0 -# 60 22 2 3 3 2 0 -# 83 Bi 78 5 1 3 2 1 0 -# 68 15 3 2 2 2 0 -# 60 23 2 3 3 2 0 -# 84 Po 78 6 2 3 2 1 0 -# 68 16 3 2 2 2 0 -# 60 24 2 3 3 2 0 -# 85 At 78 7 1 3 2 1 0 -# 68 17 3 2 2 2 0 -# 60 25 2 3 3 2 0 -# 86 Rn 78 8 1 3 2 1 0 -# 68 18 3 2 2 2 0 -# 60 26 2 3 3 2 0 -# -# -# Current maximal deviations [eV] -# -# Atom Q SC VA U1 -# 1 H 1 == -0.000241 -0.000069 ***** -# 0.000810 -# 2 He 2 == 0.000155 0.001342 ***** -# 0.002974 -# 3 Li 1 == 0.000318 -0.016114 ***** -# -0.002940 -# 0.000202 -# 3 Li 3 -0.002979 0.000298 0.000270 ***** -# 0.000220 -# -0.000144 -# 4 Be 2 == -0.000300 -0.003018 ***** -# -0.003005 -# 0.000292 -# 4 Be 4 -0.003002 -0.000301 -0.000394 ***** -# 0.003065 -# -0.000605 -# 5 B 3 == -0.000295 -0.002575 ***** -# -0.000297 0.000654 -# 0.000111 -# 6 C 4 == -0.000300 -0.001114 ***** -# -0.000301 0.000814 -# -0.000378 -# 7 N 5 == -0.000301 -0.001321 ***** -# -0.000301 0.000538 -# -0.000248 -# 8 O 6 == -0.000026 -0.001077 ***** -# -0.000054 0.001208 -# -0.001017 -# 9 F 7 == -0.000299 -0.001375 ***** -# -0.000300 0.001501 -# -0.000969 -# 10 Ne 8 == 0.000303 -0.001133 ***** -# 0.000329 0.000955 -# -0.000086 -# 11 Na 1 == -0.000221 -0.022713 **** -# -0.002954 -# -0.018215 -# 11 Na 9 -0.003029 0.000304 0.000178 **** -# 0.002549 -0.000713 -# -0.000079 -# 12 Mg 2 == 0.000408 -0.049345 **** -# 0.002879 -# 0.030718 -# 12 Mg 10 -0.003003 0.000300 -0.000024 **** -# -0.003002 -0.001597 -# 0.000043 -# 13 Al 3 == 0.000358 -0.017587 ** -# 0.000369 -0.011427 -# 0.019441 -# 14 Si 4 == 0.000306 -0.010526 ** -# 0.000308 -0.005199 -# 0.016320 -# 15 P 5 == 0.000311 -0.007744 ** -# 0.000322 -0.002519 -# 0.012730 -# 16 S 6 == 0.000305 -0.009646 **** -# 0.000314 -0.003181 -# 0.013003 -# 17 Cl 7 == 0.000301 -0.008488 **** -# 0.000309 -0.002553 -# 0.010272 -# 18 Ar 8 == 0.000299 -0.008582 **** -# -0.000148 -0.001779 -# 0.004051 -# 19 K 1 NA -# 19 K 9 -0.004648 0.000560 -0.003813 **** -# 0.005287 -0.003141 -# 0.028504 -# 20 Ca 2 NA -# 20 Ca 10 -0.003083 -0.000113 -0.005997 * -# 0.003119 -0.008172 -# -0.002431 -# 21 Sc 3 == 0.000114 0.016012 * -# -0.000328 0.003415 -# 0.031334 -# 21 Sc 11 0.005769 -0.000566 -0.008412 * -# 0.002605 -0.000335 0.007097 -# 0.005561 -# 22 Ti 4 == 0.000274 0.022676 * -# -0.000313 -0.002730 -# 0.031473 -# 22 Ti 12 0.008213 -0.000808 -0.007436 * -# -0.005302 -0.000386 0.029572 -# 0.006657 -# 23 V 5 == 0.000597 0.015835 * -# 0.000422 0.002322 -# 0.042024 -# 23 V 13 0.006049 -0.000638 -0.013587 * -# -0.003917 -0.000366 0.042534 -# 0.004762 -# 24 Cr 6 == -0.000438 -0.017935 * -# -0.000304 0.003201 -# 0.038235 -# 24 Cr 14 -0.006598 0.001188 -0.046282 * -# -0.003454 -0.000369 0.087511 -# -0.020527 -# 25 Mn 7 == 0.000452 0.035471 * -# 0.000346 0.009192 -# 0.015728 -# 25 Mn 15 -0.005327 0.000904 -0.022427 * -# 0.003634 0.000352 0.047586 -# -0.003925 -# 26 Fe 8 == 0.000207 0.039742 * -# 0.000574 -0.002104 -# 0.046699 -# 26 Fe 16 -0.004607 0.000584 -0.000671 * -# 0.003548 0.000367 0.001567 -# 0.011377 -# 27 Co 9 == 0.000098 0.014425 * -# 0.000312 -0.002426 -# -0.014333 -# 27 Co 17 0.005207 -0.000540 -0.003541 * -# -0.004239 -0.000312 0.014069 -# 0.012896 -# 28 Ni 10 == -0.000349 -0.011016 * -# -0.000328 -0.002870 -# -0.015897 -# 28 Ni 18 0.007761 -0.000855 0.004541 * -# -0.003398 -0.000380 -0.007426 -# 0.023644 -# 29 Cu 1 NA -# 29 Cu 11 == -0.000351 -0.011705 * -# 0.000322 0.002812 -# 0.037166 -# 29 Cu 19 -0.006719 0.000842 -0.002447 * -# 0.004300 0.000437 -0.007676 -# 0.013464 -# 30 Zn 2 NA -# 30 Zn 12 == -0.000306 -0.002338 * -# 0.000318 -0.000501 -# 0.035393 -# 30 Zn 20 -0.003582 0.000537 0.005855 * -# 0.003053 0.000362 0.032965 -# 0.007520 -# 31 Ga 3 == -0.000295 0.156218 * -# 0.000537 0.005298 -# 0.003120 -# 31 Ga 13 -0.003571 -0.000266 0.003175 * -# 0.000064 -0.006868 -# 0.020543 -# 31 Ga 21 0.003937 -0.000429 -0.013320 * -# 0.003188 -0.000627 0.002913 -# -0.002508 -# 32 Ge 4 == -0.000216 0.037599 * -# 0.000369 -0.005467 -# 0.003007 -# 32 Ge 14 0.005008 0.000384 -0.018815 * -# 0.000705 -0.023455 -# 0.050315 -# 32 Ge 22 0.004093 -0.000431 -0.017758 * -# 0.002960 -0.000803 -0.000792 -# 0.009588 -# 33 As 5 == 0.000331 -0.000776 * -# 0.000407 -0.007792 -# 0.008392 -# 33 As 15 -0.002445 -0.000257 -0.011316 * -# -0.000062 -0.027110 -# 0.086083 -# 33 As 23 -0.003167 0.000320 -0.025861 * -# 0.003038 0.000098 -0.002079 -# 0.027903 -# 34 Se 6 == 0.000313 -0.011551 * -# 0.000329 -0.004627 -# 0.004309 -# 34 Se 16 0.000462 -0.000268 -0.031954 * -# -0.000344 -0.052724 -# 0.166169 -# 34 Se 24 -0.002956 0.000298 -0.036524 * -# 0.003206 0.000558 -0.002789 -# 0.050988 -# 35 Br 7 == 0.000302 -0.020502 * -# 0.000268 -0.003309 -# 0.002915 -# 35 Br 17 0.002146 0.000357 -0.041204 * -# 0.000501 -0.056611 -# 0.176210 -# 35 Br 25 0.004100 -0.000455 0.082945 * -# 0.004566 -0.001528 -0.004611 -# 0.061016 -# 36 Kr 8 == 0.000301 -0.024566 * -# -0.000141 -0.002972 -# 0.002080 -# 36 Kr 18 0.002643 0.000351 -0.085534 * -# 0.000381 -0.048308 -# 0.148464 -# 36 Kr 26 0.003255 -0.000267 -0.033439 * -# 0.003083 0.000011 -0.021940 -# 0.095599 -# 37 Rb 1 NA -# 37 Rb 9 -0.002796 0.000310 0.000350 -# 0.003959 -0.000148 -# 0.000839 -# 38 Sr 2 NA -# 38 Sr 10 0.003500 -0.000332 -0.002214 -# -0.003058 0.004421 -# -0.002942 -# 39 Y 3 == 0.000422 -0.022169 -# -0.000278 -0.005974 -# 0.054954 -# 39 Y 11 0.007415 -0.000794 -0.008942 -# -0.006462 -0.000434 -0.005290 -# 0.011300 -# 40 Zr 4 == -0.000329 0.031535 -# 0.000313 -0.002989 -# 0.071481 -# 40 Zr 12 -0.007973 0.000900 -0.039266 -# 0.006085 0.000399 0.003422 -# -0.021230 -# 41 Nb 5 == -0.000357 0.056023 -# -0.000017 -0.002569 -# 0.020178 -# 41 Nb 13 -0.004544 0.000756 -0.043174 -# -0.002452 0.000338 0.030977 -# -0.022731 -# 42 Mo 6 == -0.000425 0.059340 -# -0.000387 -0.003010 -# 0.012781 -# 42 Mo 14 0.003656 -0.000354 0.004166 -# -0.004030 -0.000331 0.016407 -# 0.008081 -# 43 Tc 7 == 0.000433 0.024374 -# -0.000264 -0.003010 -# 0.072724 -# 43 Tc 15 0.003242 -0.000187 0.010211 -# -0.003574 -0.000307 0.020341 -# 0.019845 -# 44 Ru 8 == -0.000324 -0.007022 -# -0.000319 -0.002561 -# 0.012558 -# 44 Ru 16 0.001814 -0.000465 0.004923 -# -0.004663 -0.000601 -0.072316 -# -0.015383 -# 45 Rh 9 == -0.000321 -0.004336 -# -0.000321 -0.002886 -# 0.000149 -# 45 Rh 17 0.004962 -0.000103 0.071448 -# -0.005170 -0.000428 0.041037 -# 0.057471 -# 46 Pd 10 == -0.000304 -0.009900 -# -0.000305 -0.002318 -# -0.000906 -# 46 Pd 18 0.002195 0.001148 0.125069 -# -0.005007 -0.000761 0.019401 -# 0.110119 -# 47 Ag 1 NA -# 47 Ag 11 == -0.000125 -0.009478 -# -0.000307 -0.002788 -# 0.000009 -# 47 Ag 19 -0.009958 0.001867 -0.039157 -# -0.004758 -0.000668 0.031908 -# -0.068099 -# 48 Cd 2 NA -# 48 Cd 12 == 0.000670 -0.070092 -# -0.000455 0.003008 -# -0.022520 -# 48 Cd 20 -0.007745 0.001949 -0.173480 -# -0.004920 -0.000987 -0.075297 -# -0.140819 -# 49 In 3 == 0.000338 0.082104 -# 0.000491 -0.008280 -# 0.003091 -# 49 In 13 -0.008880 -0.000403 -0.010167 -# -0.000495 -0.006189 -# 0.016673 -# 49 In 21 0.003537 -0.000353 0.026605 -# -0.001659 -0.000350 0.008795 -# -0.006234 0.042387 -# 50 Sn 4 == -0.000312 0.187722 -# 0.000693 0.036878 -# 0.042425 -# 50 Sn 14 -0.006298 -0.000357 -0.026650 -# -0.000549 -0.035711 -# 0.090804 -# 50 Sn 22 0.005012 -0.000427 -0.006551 -# 0.003032 -0.000501 -0.002403 -# -0.007309 0.051995 -# 51 Sb 5 == -0.000299 0.033998 -# 0.000359 -0.000106 -# 0.006904 -# 51 Sb 15 -0.006019 -0.000369 -0.078455 -# -0.000559 -0.068400 -# 0.164250 -# 51 Sb 23 -0.003231 0.000343 -0.038007 -# -0.003266 0.000479 -0.011682 -# 0.003814 0.076331 -# 52 Te 6 == 0.000312 -0.002244 -# 0.000353 -0.002386 -# 0.007162 -# 52 Te 16 0.000715 -0.000131 -0.094725 -# -0.000566 -0.080940 -# 0.266262 -# 52 Te 24 0.003528 -0.000347 -0.033544 -# 0.005631 -0.000836 -0.012115 -# -0.005068 0.133585 -# 53 I 7 == 0.000297 -0.016389 -# 0.000299 -0.004402 -# 0.002933 -# 53 I 17 -0.001948 -0.000229 -0.131514 -# -0.000254 -0.079284 -# 0.338706 -# 53 I 25 -0.004434 0.000345 -0.040957 -# 0.004225 -0.000226 -0.016092 -# 0.002285 0.180231 -# 54 Xe 8 == 0.000305 -0.028986 -# 0.000246 -0.006293 -# 0.003349 -# 54 Xe 18 0.002796 -0.000264 -0.176826 -# -0.000565 -0.088421 -# 0.413886 -# 54 Xe 26 0.003822 -0.000306 -0.053118 -# 0.004134 -0.000653 -0.014782 -# -0.004088 0.223750 -# 55 Cs 1 NA -# 55 Cs 9 0.007766 -0.000785 -0.004270 -# -0.007182 0.004358 -# -0.002968 -# 56 Ba 2 NA -# 56 Ba 10 -0.003126 0.000335 -0.004356 -# -0.000882 0.008781 -# 0.000580 -# 57 La 3 NA -# 57 La 11 -0.004289 -0.000216 -0.011378 -# 0.005248 -0.000330 -0.036425 -# 0.000113 -# -0.002045 -# 57 La 29 NA -# 58 Ce 4 NA -# 58 Ce 12 -0.000363 -0.000431 -0.010483 -# -0.003843 -0.000345 -0.031742 -# -0.007052 -# 0.017462 -# 58 Ce 30 -0.002957 -0.004674 -0.008319 -# 0.055344 -0.001552 0.007883 -# -0.003852 0.000359 0.006807 -# 0.003950 0.027425 -# 0.016185 -# 59 Pr 5 NA -# 59 Pr 13 -0.004973 0.001134 0.005210 -# 0.008801 0.000403 0.033944 -# 0.005398 -# 0.013001 -# 59 Pr 31 NA -# 60 Nd 6 NA -# 60 Nd 14 -0.003200 0.000445 0.000092 -# 0.003814 0.000312 0.008276 -# 0.007208 -# 0.009062 -# 60 Nd 32 NA -# 61 Pm 7 NA -# 61 Pm 15 -0.003357 0.000462 0.003203 -# 0.004412 0.000325 0.002101 -# 0.002998 -# 0.009481 -# 61 Pm 33 NA -# 62 Sm 8 NA -# 62 Sm 16 -0.003100 0.000402 0.002490 -# 0.004167 0.000309 0.008569 -# -0.004704 -# 0.002967 -# 62 Sm 34 NA -# 63 Eu 9 NA -# 63 Eu 17 -0.003341 0.000527 0.004234 -# 0.005659 0.000316 0.016960 -# 0.005081 -# 0.006236 -# 63 Eu 35 NA -# 64 Gd 10 NA -# 64 Gd 18 -0.003402 0.000402 -0.001461 -# 0.003855 0.000338 0.010252 -# 0.000300 -0.002222 -# 0.004960 -# 64 Gd 36 NA -# 65 Tb 11 NA -# 65 Tb 19 0.003309 -0.000473 -0.002498 -# -0.004273 -0.000312 -0.020465 -# -0.000750 -# -0.003172 -# 65 Tb 37 NA -# 66 Dy 12 NA -# 66 Dy 20 0.003377 -0.000439 -0.002277 -# -0.003785 -0.000309 -0.024839 -# -0.002421 -# 0.004763 -# 66 Dy 38 NA -# 67 Ho 13 NA -# 67 Ho 21 0.003180 -0.000412 -0.002367 -# -0.003746 -0.000307 -0.014571 -# -0.003181 -# 0.003149 -# 67 Ho 39 NA -# 68 Er 14 NA -# 68 Er 22 0.003081 -0.000380 -0.000571 -# -0.003850 -0.000297 -0.010912 -# -0.003185 -# 0.004940 -# 68 Er 40 NA -# 69 Tm 15 NA -# 69 Tm 23 0.003162 -0.000488 -0.004273 -# -0.003413 -0.000309 -0.035576 -# 0.002982 -# 0.004359 -# 69 Tm 41 NA -# 70 Yb 16 NA -# 70 Yb 24 0.003035 -0.000454 -0.016796 -# -0.003958 0.000300 -0.008765 -# -0.004583 -# -0.019249 -# 70 Yb 42 NA -# 71 Lu 17 NA -# 71 Lu 25 -0.003213 0.000609 0.021686 -# 0.007048 0.000523 -0.008370 -# 0.000305 0.013789 -# 0.017491 -# 71 Lu 43 NA -# 72 Hf 4 NA -# 72 Hf 12 -0.004084 0.000798 -0.012292 -# 0.005553 0.000623 0.051417 -# -0.007574 -# 0.007676 -# 73 Ta 5 == 0.000364 -0.050107 -# -0.000321 0.009054 -# -0.033515 -# -0.038775 -# 73 Ta 13 -0.003767 0.000505 -0.010519 -# 0.003225 0.000452 0.053245 -# -0.005796 -# -0.006709 -# 74 W 6 == 0.000609 -0.087726 -# 0.000356 -0.046208 -# -0.025752 -# -0.009194 -# 74 W 14 -0.003012 0.000470 -0.007199 -# 0.003396 0.000438 0.038079 -# -0.004130 -# -0.003505 -# 75 Re 7 == 0.000410 -0.047803 -# -0.000042 0.003322 -# -0.021132 -# -0.009663 -# 75 Re 15 -0.003140 0.000437 -0.001334 -# 0.003133 0.000370 0.033716 -# -0.002256 -# -0.000444 -# 76 Os 8 == 0.000460 -0.020951 -# 0.000365 -0.002028 -# -0.000139 -# 0.016363 -# 76 Os 16 -0.003261 0.000431 0.001362 -# 0.003077 0.000408 0.037686 -# -0.001709 -# -0.000077 -# 77 Ir 9 == 0.000318 -0.015433 -# 0.000308 0.000615 -# -0.000128 -# 0.001964 -# 77 Ir 17 -0.003106 0.000381 0.002366 -# 0.002711 0.000370 0.022085 -# -0.001495 -# -0.000170 -# 78 Pt 10 == -0.000490 0.011829 -# -0.000556 -0.118239 -# 0.005546 -# -0.004873 -# 78 Pt 18 -0.003498 0.000498 0.000863 -# 0.003192 0.000447 0.072276 -# 0.000860 -# 0.000215 -# 79 Au 1 NA -# 79 Au 11 == -0.000374 0.010219 -# -0.000406 -0.063257 -# 0.004619 -# -0.002318 -# 79 Au 19 -0.003951 0.000457 -0.001568 -# 0.003230 0.000395 0.012799 -# -0.001085 -# -0.002592 -# 80 Hg 2 NA -# 80 Hg 12 == -0.000345 -0.014821 -# -0.000339 0.001424 -# -0.003037 -# -0.011868 -# 80 Hg 20 -0.000262 0.000125 -0.019143 -# -0.002690 -0.000336 -0.083504 -# -0.026101 -# -0.030443 -# 81 Tl 3 == -0.000315 -0.003556 -# -0.000336 0.061656 -# 0.010693 -# 0.048110 -# 81 Tl 13 -0.003646 -0.000317 -0.014468 -# -0.000327 -0.004019 -# 0.005234 -# 0.001944 -# 81 Tl 21 -0.003461 0.000348 -0.003208 -# -0.003051 0.000357 0.000393 -# 0.005982 0.003536 -# -0.007637 -# 82 Pb 4 == -0.000277 0.020351 -# 0.000371 -0.002078 -# 0.020046 -# 0.015009 -# 82 Pb 14 -0.003710 -0.000287 -0.031298 -# -0.000379 -0.005714 -# 0.006065 -# 0.005688 -# 82 Pb 22 -0.003182 0.000321 0.018857 -# -0.003027 0.000415 -0.000182 -# 0.003864 0.040354 -# 0.006206 -# 83 Bi 5 == -0.000320 0.242415 -# 0.000741 0.052795 -# 0.011034 -# 0.071453 -# 83 Bi 15 -0.003630 -0.000267 -0.019706 -# -0.000381 -0.001563 -# 0.024925 -# 0.018600 -# 83 Bi 23 -0.003518 0.000356 0.006108 -# -0.003423 0.000706 -0.006851 -# 0.004649 0.076339 -# 0.021604 -# 84 Po 6 == -0.000293 0.121757 -# 0.000547 0.001528 -# 0.003098 -# 0.050426 -# 84 Po 16 0.003332 0.000312 -0.015897 -# 0.000408 -0.017570 -# 0.055363 -# 0.025117 -# 84 Po 24 -0.003156 0.000359 -0.073700 -# -0.001426 0.000436 -0.028889 -# 0.003389 0.077869 -# 0.015019 -# 85 At 7 == 0.000392 0.047910 -# 0.000462 0.001877 -# -0.026466 -# 0.041330 -# 85 At 17 -0.000392 0.000227 -0.020783 -# -0.000248 -0.022704 -# 0.093121 -# 0.030373 -# 85 At 25 0.004252 -0.000310 -0.060846 -# 0.002974 0.000365 -0.033640 -# -0.003232 0.147706 -# 0.032709 -# 86 Rn 8 == -0.000130 0.016157 -# 0.000355 -0.002437 -# 0.009333 -# 0.035505 -# 86 Rn 18 0.004215 0.000091 0.005048 -# 0.000667 -0.042580 -# 0.188426 -# 0.043042 -# 86 Rn 26 0.004009 -0.000317 -0.068071 -# -0.003203 0.000663 -0.062866 -# 0.002702 0.259189 -# 0.051927 -# -######################################################################################## -H GTH-SCAN-q1 GTH-MGGA-q1 - 1 0 0 0 - 0.20056928322660 2 -4.17724313510555 0.72381629178602 - 0 - -He GTH-SCAN-q2 GTH-MGGA-q2 - 2 0 0 0 - 0.20017350382674 2 -9.12390577580226 1.70320762669983 - 0 - -Li GTH-SCAN-q1 GTH-MGGA-q1 - 1 0 0 0 - 0.75541316517943 2 -1.78434791019166 0.28081020955661 - 2 - 0.67657009456191 1 1.78174412727145 - 1.10941125620125 1 -0.01501291675507 - -Li GTH-SCAN-q3 GTH-MGGA-q3 - 3 0 0 0 - 0.40100372328742 4 -14.07817603160402 9.63513634294690 -1.78470166666961 0.08515912392771 - 0 - -Be GTH-SCAN-q2 GTH-MGGA-q2 - 2 0 0 0 - 0.72774017832098 2 -1.99040787442579 0.27906714244527 - 2 - 0.51008573822204 1 3.07328597181280 - 0.78444573123275 1 -0.01313683749087 - -Be GTH-SCAN-q4 GTH-MGGA-q4 - 4 0 0 0 - 0.32524989359550 4 -24.07021624785406 17.27474529197872 -3.33651072453181 0.16581712182931 - 0 - -B GTH-SCAN-q3 GTH-MGGA-q3 - 2 1 0 0 - 0.41080523218985 2 -5.91679458826337 0.86608607806088 - 1 - 0.37321004713631 1 6.27806706752545 - -C GTH-SCAN-q4 GTH-MGGA-q4 - 2 2 0 0 - 0.33502673927296 2 -8.82261584946296 1.29911666155566 - 1 - 0.30379830500542 1 9.62576289910018 - -N GTH-SCAN-q5 GTH-MGGA-q5 - 2 3 0 0 - 0.28477014486140 2 -12.41843452828715 1.85074905967234 - 1 - 0.25627476032102 1 13.64509498339761 - -O GTH-SCAN-q6 GTH-MGGA-q6 - 2 4 0 0 - 0.24033250028114 2 -16.79498564058792 2.45245698380706 - 1 - 0.22149979669698 1 18.44156246860022 - -F GTH-SCAN-q7 GTH-MGGA-q7 - 2 5 0 0 - 0.21347161887329 2 -21.46822156949575 3.12591191175553 - 1 - 0.19566537494497 1 23.64858394694000 - -Ne GTH-SCAN-q8 GTH-MGGA-q8 - 2 6 0 0 - 0.19141996802117 2 -27.11222520809591 4.30357383911597 - 2 - 0.17689387887134 2 28.17624869427857 0.83365603654603 - -1.07689596538269 - 0.19537114011569 1 -0.20130990571866 - -Na GTH-SCAN-q1 GTH-MGGA-q1 - 1 0 0 0 - 0.88048285935294 1 -1.16532343320595 - 2 - 0.67323334612295 2 1.88282252649498 -0.22542596259290 - 0.62529957573600 - 0.85340966274162 1 0.53911333578088 - -Na GTH-SCAN-q9 GTH-MGGA-q9 - 3 6 0 0 - 0.23360236597604 2 0.44644914176520 -0.16927317855329 - 2 - 0.13553488192552 1 34.49270817997893 - 0.13791196072879 1 -14.20115897493337 - -Mg GTH-SCAN-q2 GTH-MGGA-q2 - 2 0 0 0 - 0.61132392583606 1 -2.40545949696152 - 2 - 0.59542116814729 2 3.46747033819319 -0.80186357252956 - 1.01340295927101 - 0.70059485216785 1 0.82836073097679 - -Mg GTH-SCAN-q10 GTH-MGGA-q10 - 4 6 0 0 - 0.19372779333210 2 -20.56419187236079 3.01926823842326 - 2 - 0.14182340833530 1 41.04873469590139 - 0.10355204733289 1 -9.97987325563792 - -Al GTH-SCAN-q3 GTH-MGGA-q3 - 2 1 0 0 - 0.45007761891293 1 -7.50837523298848 - 2 - 0.48696905536680 2 6.95380728742645 -1.88883442449867 - 2.44496336648824 - 0.55785897345344 1 1.85053843275324 - -Si GTH-SCAN-q4 GTH-MGGA-q4 - 2 2 0 0 - 0.44144916884150 1 -6.12520711704447 - 2 - 0.43553254372095 2 8.95353337591270 -2.70627128244285 - 3.51070859382511 - 0.49540951084677 1 2.43136607001531 - -P GTH-SCAN-q5 GTH-MGGA-q5 - 2 3 0 0 - 0.43191824141721 1 -5.57496471403583 - 2 - 0.39583045957364 2 10.97430311191925 -3.47035859439566 - 4.52084425216640 - 0.44677792383602 1 3.05563425781939 - -S GTH-SCAN-q6 GTH-MGGA-q6 - 2 4 0 0 - 0.41222718242117 1 -5.96212740474943 - 2 - 0.36438064089501 2 13.13727807062324 -4.24182927515101 - 5.47288765019090 - 0.40723005597209 1 3.70793825371695 - -Cl GTH-SCAN-q7 GTH-MGGA-q7 - 2 5 0 0 - 0.40440557836601 1 -6.39475264481691 - 2 - 0.33924705103320 2 15.22693926564498 -4.93452088783511 - 6.36737430491932 - 0.37724510282192 1 4.33291556104849 - -Ar GTH-SCAN-q8 GTH-MGGA-q8 - 2 6 0 0 - 0.39671344046461 1 -7.06193825137388 - 2 - 0.31847461524853 2 17.24676601119171 -5.58549946584996 - 7.22776926111359 - 0.35251291977940 1 4.97615429648403 - -K GTH-SCAN-q9 GTH-MGGA-q9 - 3 6 0 0 - 0.38221586973835 2 -3.33991536033833 -1.16806584881064 - 2 - 0.30649553543567 2 17.87239807074655 -5.62264400662828 - 7.24825645315145 - 0.31712787583356 2 7.34643826640445 -2.46094562514548 - 2.89992042944576 - -Ca GTH-SCAN-q10 GTH-MGGA-q10 - 4 6 0 0 - 0.36736517234231 2 -4.09720339022897 -1.66163952123648 - 3 - 0.28992519142892 2 20.48520710167015 -7.12978520210316 - 9.17393398210596 - 0.32692986839315 2 5.80990124644633 -0.42875330562260 - 0.48657065110227 - 0.68209098528210 1 0.01947890310074 - -Sc GTH-SCAN-q3 GTH-MGGA-q3 - 2 0 1 0 - 0.77499500775319 1 0.00521438896865 - 3 - 0.60531801385609 3 2.16419886526857 -0.72072617699187 0.31890665339576 - 1.97710034083340 -0.88611554392461 - 1.41854720054750 - 0.87445399559497 2 0.91715529210486 -0.11857942448415 - 0.21458784781306 - 0.45653656558789 1 -3.88870897578923 - -Sc GTH-SCAN-q11 GTH-MGGA-q11 - 4 6 1 0 - 0.38518130728413 2 8.11537843880314 -0.53410623577169 - 3 - 0.34974473387750 2 2.51954589859767 3.02108679226846 - -3.57646920682207 - 0.24666842911000 2 -2.65918607970258 7.99214132329777 - -9.47602738885570 - 0.25451100350162 1 -8.16625478968693 - -Ti GTH-SCAN-q4 GTH-MGGA-q4 - 2 0 2 0 - 0.72683985081003 0 - 3 - 0.53683463477309 3 1.80893759332718 -0.58039317589580 0.86215853729536 - 1.64429036705361 -2.31298969051397 - 3.68547761249439 - 0.78128332902208 2 0.99328341920277 -0.04675777164111 - 0.27801224322727 - 0.41248834493226 1 -4.76243630623038 - -Ti GTH-SCAN-q12 GTH-MGGA-q12 - 4 6 2 0 - 0.38300965389957 2 8.69526962380773 -0.69130398136282 - 3 - 0.32535306838298 2 2.49370385691556 3.69297179681161 - -4.49419494638446 - 0.25460783706014 2 -4.62952832752021 8.87087769105041 - -10.49552627066998 - 0.24470423408872 1 -9.41064468800323 - -V GTH-SCAN-q5 GTH-MGGA-q5 - 2 0 3 0 - 0.69469092635647 0 - 3 - 0.52321673277694 3 2.19372151883872 -0.73573491771736 0.73159117733466 - 1.88429297382944 -1.93302827381022 - 3.08546306838178 - 0.75694189632660 2 1.10623881940895 -0.13643326639878 - 0.31150976372799 - 0.37726223805327 1 -5.82853607170082 - -V GTH-SCAN-q13 GTH-MGGA-q13 - 4 6 3 0 - 0.37910716507788 2 7.47780366970982 -0.35840521121907 - 3 - 0.31555905661542 2 1.84822981690567 4.72569214939990 - -5.78698746671914 - 0.25935654605563 2 -5.96767335891286 9.35863965209375 - -11.05929619201291 - 0.24329511037312 1 -9.49125312787968 - -Cr GTH-SCAN-q6 GTH-MGGA-q6 - 2 0 4 0 - 0.63919208841177 0 - 3 - 0.50423265019241 3 2.11058062714305 -0.87519507745652 0.72676721461709 - 2.09644670895697 -1.85217287508068 - 3.04369220553840 - 0.72643403103230 2 1.15271177257268 -0.10306582664179 - 0.28001784016626 - 0.35170320805491 1 -6.61638034792544 - -Cr GTH-SCAN-q14 GTH-MGGA-q14 - 3 6 5 0 - 0.37891377368661 2 5.67838230842240 -0.67213150884013 - 3 - 0.30579553612902 2 2.61357529851113 4.97446736060341 - -5.99297765032078 - 0.27318147744582 2 -4.48042103453643 7.33141394435422 - -8.65283054509246 - 0.22082513171589 1 -11.19639864126030 - -Mn GTH-SCAN-q7 GTH-MGGA-q7 - 2 0 5 0 - 0.62720843700052 0 - 3 - 0.48212685856804 3 2.91929548629848 -0.94566574115022 0.61776952378721 - 2.62992328260807 -1.61347551700753 - 2.67645610247249 - 0.66865482431027 2 1.35298050375379 -0.10980192971001 - 0.38951841058786 - 0.32911806762507 1 -7.80703851940826 - -Mn GTH-SCAN-q15 GTH-MGGA-q15 - 4 6 5 0 - 0.36570332726314 2 6.14551381477866 -0.36118392914568 - 3 - 0.28746407301469 2 1.70340299247234 6.35684256498601 - -7.81905865606187 - 0.25882455064722 2 -6.45032861475615 7.98335990196429 - -9.42640186623190 - 0.22313243347326 1 -11.61742854648963 - -Fe GTH-SCAN-q8 GTH-MGGA-q8 - 2 0 6 0 - 0.59497243640955 1 0.15776074928985 - 3 - 0.45662067189239 3 3.29500556091648 -1.01065578038415 0.78740207621881 - 2.66952345952892 -2.03777707736257 - 3.28657835745431 - 0.63919804235625 2 1.54297683384667 -0.10530759775326 - 0.33363612751017 - 0.30830676756980 1 -9.15210725198937 - -Fe GTH-SCAN-q16 GTH-MGGA-q16 - 4 6 6 0 - 0.35913133224674 2 6.77550744647402 -0.19360126302093 - 3 - 0.27223705912953 2 0.57071876106084 7.91313814415294 - -9.96305602404581 - 0.25212482614145 2 -7.88700649258342 7.69707955858247 - -9.14311803998193 - 0.22325860074463 1 -12.41264199797850 - -Co GTH-SCAN-q9 GTH-MGGA-q9 - 2 0 7 0 - 0.57671986511277 1 0.05593817047520 - 3 - 0.44185835633123 3 4.59775128119470 -1.11916732095745 0.75294985383339 - 3.00306881785572 -1.94675999852394 - 3.10439593021104 - 0.60419289541378 2 1.88914180270339 -0.05554454999038 - 0.29451564516453 - 0.29353399921384 1 -10.16473877934950 - -Co GTH-SCAN-q17 GTH-MGGA-q17 - 4 6 7 0 - 0.35322455770025 2 4.80574657439179 0.49395017016871 - 3 - 0.26777764990820 2 -0.60996620921204 9.28629469508445 - -11.60569139029857 - 0.27010572973005 2 -6.84521134418516 5.68013254117222 - -6.72368488833237 - 0.22321594070001 1 -12.34836306971833 - -Ni GTH-SCAN-q10 GTH-MGGA-q10 - 2 0 8 0 - 0.55633216876655 1 0.06232913425938 - 3 - 0.42685316253224 3 4.14471021868452 -1.19903906718923 0.73987663558517 - 3.17569630831362 -1.90683967937199 - 3.08769632231583 - 0.58416894936391 2 1.84170335245118 -0.12821911933415 - 0.39118622536806 - 0.27958648826656 1 -11.39410143523798 - -Ni GTH-SCAN-q18 GTH-MGGA-q18 - 4 6 8 0 - 0.34869920831751 2 2.09234130237462 0.67029865454995 - 3 - 0.25550575258922 2 0.51157018720978 9.97022896643679 - -12.53531780960387 - 0.22550275368900 2 -11.13231784499313 12.42956613898768 - -14.78461994214731 - 0.21574809487899 1 -12.65009591696475 - -Cu GTH-SCAN-q11 GTH-MGGA-q11 - 2 0 9 0 - 0.52937086100808 0 - 3 - 0.43193631605802 3 9.74701138784658 -6.47017908504449 1.93596804967349 - 11.49969531363611 -4.99861765385005 - 3.99237947303980 - 0.56314965729272 2 2.53821450361747 -0.78453824918670 - 0.92870411947314 - 0.26450678544392 1 -12.83411593688681 - -Cu GTH-SCAN-q19 GTH-MGGA-q19 - 3 6 10 0 - 0.34513141240952 2 0.11915507790046 1.24956493318503 - 3 - 0.25099971522303 2 0.64060799529159 10.73582307622284 - -13.81150509164210 - 0.22118942411261 2 -13.04149855330490 14.74763879635485 - -17.43706132736230 - 0.21566088569765 1 -12.47878235723445 - -Zn GTH-SCAN-q12 GTH-MGGA-q12 - 2 0 10 0 - 0.50704497116043 0 - 3 - 0.40153914886972 3 11.46099633708794 -8.79185939119227 3.14506021791593 - 16.47812340695654 -8.12056447050132 - 6.45423953500616 - 0.54401594722967 2 2.58674919349177 -0.59303624719383 - 0.70433376491511 - 0.25092539476125 1 -14.48329818412980 - -Zn GTH-SCAN-q20 GTH-MGGA-q20 - 4 6 10 0 - 0.34344346192720 2 0.58333321725601 1.25330713376575 - 3 - 0.23981875136194 2 -1.51528395750202 12.79313494096875 - -16.29937791574543 - 0.25002623770795 2 -9.71906007518479 8.07114301332602 - -9.56306533042868 - 0.20986910614074 1 -14.21273208161458 - -Ga GTH-SCAN-q3 GTH-MGGA-q3 - 2 1 0 0 - 0.55463852914866 0 - 3 - 0.56598504538055 3 2.23001966741711 1.03244461489131 -0.76062659485741 - -2.58616304500501 1.96393548650050 - -1.55877294232350 - 0.64697564990991 2 0.30018816181703 0.61341388294669 - -0.76229424294472 - 0.99426814125348 1 -0.04859753117979 - -Ga GTH-SCAN-q13 GTH-MGGA-q13 - 2 1 10 0 - 0.48748000165387 0 - 3 - 0.41709779009841 3 10.46073570511626 -4.92177219521996 0.87070736240776 - 7.77069232324622 -2.24815175507539 - 1.80474719509459 - 0.57017678242224 2 1.77931291026900 0.19586003491142 - -0.23146392862878 - 0.23810864379511 1 -16.26294626960137 - -Ga GTH-SCAN-q21 GTH-MGGA-q21 - 4 7 10 0 - 0.34120205162763 3 0.72882860036717 1.22192426091086 -0.01548948723758 - 3 - 0.23642785200546 2 -1.07809276702342 12.79313125581300 - -16.90136261497377 - 0.24298688469430 2 -10.29154427200381 8.07114215488146 - -9.57702751659942 - 0.20945902247946 1 -14.25605395706116 - -Ge GTH-SCAN-q4 GTH-MGGA-q4 - 2 2 0 0 - 0.52556815833424 0 - 3 - 0.42311810008549 3 7.55093082921381 -0.58810801282110 -1.44797711818606 - -1.62268263673085 3.73865675952566 - -2.98788007777074 - 0.56722376478040 2 0.89372427980613 0.54687552471069 - -0.67686419026640 - 0.81458072281169 1 0.10923705019027 - -Ge GTH-SCAN-q14 GTH-MGGA-q14 - 2 2 10 0 - 0.48763699035221 0 - 3 - 0.40862243684138 3 10.42414164133329 -4.92175267030526 0.87071709790447 - 7.70582546728927 -2.24818931964501 - 1.72326572904943 - 0.56489069118001 2 1.66797330006742 0.19583384390026 - -0.28354672607687 - 0.23832198254889 1 -16.45818444724735 - -Ge GTH-SCAN-q22 GTH-MGGA-q22 - 4 8 10 0 - 0.32542212840127 2 0.46440278937714 1.37002697241961 - 3 - 0.23609307566819 2 -0.99043777140252 12.79313831289040 - -16.89497856149480 - 0.23274886945907 2 -10.10204412865873 8.07114557853782 - -9.68231938308610 - 0.20708471316172 1 -13.95460037376398 - -As GTH-SCAN-q5 GTH-MGGA-q5 - 2 3 0 0 - 0.49756358270338 0 - 3 - 0.45661995241141 3 5.52809151445502 0.03512558375013 -1.06108404589674 - -1.77384064803365 2.73970245629087 - -2.17567124815527 - 0.55449584313614 2 1.00268523168046 0.62920765244829 - -0.75652915334968 - 0.70376949156275 1 0.26495983351779 - -As GTH-SCAN-q15 GTH-MGGA-q15 - 2 3 10 0 - 0.49107733382017 0 - 3 - 0.39542818933985 3 10.89703458768542 -4.92176410629220 0.87070150076268 - 7.95825691139604 -2.24814399883322 - 1.51899357250338 - 0.54540475644989 2 1.74125147488018 0.19585928487244 - -0.33290321133294 - 0.24038961758601 1 -16.56946787887480 - -As GTH-SCAN-q23 GTH-MGGA-q23 - 4 9 10 0 - 0.31233681015537 2 0.62823915681798 1.16391332504275 - 3 - 0.23792478698882 2 -0.98360422860465 12.79313559001669 - -16.93281702206617 - 0.22200208393605 2 -10.24858542923274 8.07114389569923 - -9.57682654967388 - 0.20222059081950 1 -14.12483572674032 - -Se GTH-SCAN-q6 GTH-MGGA-q6 - 2 4 0 0 - 0.49383949566494 0 - 3 - 0.43351933352727 3 6.53183239440370 -0.22271013948296 -1.19613320221180 - -1.65767725794195 3.08839228992791 - -2.45027636065839 - 0.46899143332560 2 2.27080197283961 0.36533577433885 - -0.43211491280469 - 0.62574203710168 1 0.40321356043132 - -Se GTH-SCAN-q16 GTH-MGGA-q16 - 2 4 10 0 - 0.46346178977026 0 - 3 - 0.37709706358167 3 10.56582587944046 -4.92177985141763 0.87071312880091 - 7.66087310398418 -2.24814940177469 - 1.80040177932238 - 0.52901486576690 2 1.70250131496306 0.19585989779635 - -0.35930063013486 - 0.23783563226612 1 -16.65097869103353 - -Se GTH-SCAN-q24 GTH-MGGA-q24 - 4 10 10 0 - 0.30705080239280 2 0.80978749960217 1.06565710955393 - 3 - 0.23767707480545 2 -0.60758716119710 12.79313757856249 - -17.40391927684417 - 0.21204237534607 2 -10.54966288778807 8.07114336920754 - -9.69016767067254 - 0.20947041197940 1 -12.72349311909969 - -Br GTH-SCAN-q7 GTH-MGGA-q7 - 2 5 0 0 - 0.49358944988428 0 - 3 - 0.43866713548253 3 6.07891296978441 0.33049900166728 -1.23838306975131 - -2.44090695684937 3.19748959176031 - -2.53794060627881 - 0.45167643815299 2 2.45941861816311 0.52275325649975 - -0.61856424831783 - 0.56703506135520 1 0.54405117331293 - -Br GTH-SCAN-q17 GTH-MGGA-q17 - 2 5 10 0 - 0.45831121506855 0 - 3 - 0.38687615846915 3 10.40438703920607 -4.92175639113250 0.87069430270875 - 7.67646162494282 -2.24813858819491 - 1.30263347018729 - 0.51226560531163 2 1.60505213511128 0.19586043882222 - -0.37948627014537 - 0.24220470312393 1 -16.46367024281235 - -Br GTH-SCAN-q25 GTH-MGGA-q25 - 4 11 10 0 - 0.29944472559145 2 0.56634641437314 1.08805536216189 - 3 - 0.24588469282982 2 -0.57141919260903 12.79313909520286 - -18.26327444821829 - 0.19625406117053 2 -11.40524070553986 8.07114196589650 - -9.92838391789047 - 0.20691647858643 1 -13.33018670180434 - -Kr GTH-SCAN-q8 GTH-MGGA-q8 - 2 6 0 0 - 0.49906867642018 0 - 3 - 0.42159717430818 3 6.46539294890223 0.53866348889254 -1.50260314576391 - -3.13839046665929 3.87969977715904 - -3.07929145009533 - 0.43229592525892 2 2.60158459688272 0.70510969123849 - -0.83428007914619 - 0.52334731374771 1 0.63556731309540 - -Kr GTH-SCAN-q18 GTH-MGGA-q18 - 2 6 10 0 - 0.44686408679574 0 - 3 - 0.37502272940973 3 10.29059042369104 -4.92177869417818 0.87071499306728 - 7.69712841066735 -2.24815500482217 - 1.37955434102145 - 0.45581900679516 2 1.95078576759430 0.19585930526421 - -0.28675799515699 - 0.24072398121551 1 -16.89024145803955 - -Kr GTH-SCAN-q26 GTH-MGGA-q26 - 4 12 10 0 - 0.30065035096215 2 0.85833516488058 0.68079127443716 - 3 - 0.22187663793353 2 -0.66318527933674 12.79313004109992 - -17.95816226181608 - 0.33077301448477 2 -10.10604255112921 8.07114389328882 - -9.44778875641294 - 0.20279357472483 1 -14.24120470364036 - -Rb GTH-SCAN-q9 GTH-MGGA-q9 - 3 6 0 0 - 0.48791882549165 2 5.56338962307962 -0.77134371222179 - 3 - 0.28336979558057 2 21.43064879545804 -8.07866053366123 - 10.46853266192891 - 0.28916835092789 2 12.26097908489890 -12.19854445954089 - 14.29911898311131 - 0.54500681935462 1 0.34758455041954 - -Sr GTH-SCAN-q10 GTH-MGGA-q10 - 4 6 0 0 - 0.47879732223235 2 6.77384591730063 -1.02804478953496 - 3 - 0.27336091665839 2 21.47766563243280 -7.89903629606443 - 10.19436213891889 - 0.27720343630344 2 11.75625562537615 -10.96577535480868 - 12.96959145529912 - 0.51814386116737 1 0.31779287977569 - -Y GTH-SCAN-q3 GTH-MGGA-q3 - 2 0 1 0 - 0.61128275892483 2 -1.08079931288453 0.12647277753444 - 3 - 0.79192494418352 3 1.63125599487448 -0.58196321535369 -0.06608830434748 - 1.33367374721376 0.15854554048983 - -0.11452349698161 - 0.92366506869397 2 0.86863505057558 -0.13743890010743 - 0.45921995196520 - 0.66921993387027 2 -1.03733204704364 0.08363509142221 - -0.14332360518149 - -Y GTH-SCAN-q11 GTH-MGGA-q11 - 4 6 1 0 - 0.47546354000593 2 12.17167785956815 -2.09952342786754 - 3 - 0.24399597909012 2 23.04613952374411 -8.32539320147111 - 10.39384586556616 - 0.29010110142212 2 5.85621590732843 -5.85235317955655 - 6.78661373174896 - 0.41513570279863 2 1.17860866917534 -1.31883367615845 - 1.46230635617007 - -Zr GTH-SCAN-q4 GTH-MGGA-q4 - 2 0 2 0 - 0.68119385144480 2 -0.64606234146268 0.07527746359408 - 3 - 0.66362120163926 3 1.48149669858046 -0.94499393266100 0.29585409280501 - 2.39455531987977 -0.76600086660976 - 1.21622694980830 - 0.88012837040534 2 1.08524488030757 -0.15130868422893 - 0.46733650096280 - 0.62851006644983 2 -1.19013388925410 -0.08924397454517 - 0.17401289739063 - -Zr GTH-SCAN-q12 GTH-MGGA-q12 - 4 6 2 0 - 0.48008041708316 2 7.75142573357153 -1.68747439888063 - 3 - 0.25802600868160 2 23.01877902678875 -8.57192801748520 - 10.75708428386692 - 0.28362709971101 2 8.59446798127713 -5.37735279503987 - 6.30252494963558 - 0.56568296435389 2 0.02442285074449 0.27684277097599 - -0.32116682765666 - -Nb GTH-SCAN-q5 GTH-MGGA-q5 - 1 0 4 0 - 0.72641665916458 2 4.15557935617954 0.00354431182290 - 3 - 0.69901023142804 2 1.92364987780589 -0.55864802483390 - 1.67171865516922 - 0.88652074195604 2 0.37071416788516 -0.24861108936159 - 0.64043479173205 - 0.51609328236041 2 -2.93089570653821 0.75587097521404 - -1.63308746361223 - -Nb GTH-SCAN-q13 GTH-MGGA-q13 - 3 6 4 0 - 0.46197470691060 2 26.32475015405279 -4.52693950870152 - 3 - 0.32490337145308 2 -1.16145273250923 3.27790688692824 - -4.28908108548245 - 0.40426034415382 2 -0.66895228864165 -0.90782858536853 - 1.07510275555418 - 0.42508961183960 2 1.49409729605919 -3.43004221876853 - 3.88750532060576 - -Mo GTH-SCAN-q6 GTH-MGGA-q6 - 1 0 5 0 - 0.70786368938019 2 8.30544329457811 0.02711867575564 - 3 - 0.68896289760552 2 2.23075749517436 -0.38826736058655 - 1.04565689197007 - 0.81798551399529 2 0.57196788715278 -0.48949030538931 - 0.91798380204621 - 0.45972532686716 2 -2.76648027937214 3.00196545612148 - -6.86399087047789 - -Mo GTH-SCAN-q14 GTH-MGGA-q14 - 3 6 5 0 - 0.43345901454396 2 28.59259011257328 -4.69175118983028 - 3 - 0.32191463866015 2 0.15406927732725 2.76200502490737 - -3.51903665238583 - 0.41805340279338 2 -0.20048438503456 -0.72874358512329 - 0.86197107266580 - 0.42055476014509 2 1.21685442265414 -2.68646210106647 - 3.03453697205406 - -Tc GTH-SCAN-q7 GTH-MGGA-q7 - 1 0 6 0 - 0.67767838033882 2 13.41493764763925 0.10136874574157 - 3 - 0.71163796811088 2 0.58100124029947 -0.16897091731743 - 0.36228460954424 - 0.75997243699003 2 0.15716690724336 -0.24580721753663 - 0.67243322550503 - 0.52318031736634 2 -6.10525571638944 -0.32714064235049 - 0.74317124017656 - -Tc GTH-SCAN-q15 GTH-MGGA-q15 - 3 6 6 0 - 0.43798517872108 2 27.31413441670715 -4.68120495127917 - 3 - 0.32901307091221 2 -0.41897176054931 3.34056709187867 - -4.31832934525606 - 0.42457595334127 2 -0.23899050928033 -0.82215024179480 - 0.93078703441879 - 0.43205984351764 2 1.21889943677058 -2.67400899386094 - 3.02148379042143 - -Ru GTH-SCAN-q8 GTH-MGGA-q8 - 1 0 7 0 - 0.60052733863889 1 5.07327955635145 - 3 - 0.64896686824371 2 4.61254964411661 -1.80336573818510 - 2.36033129349951 - 0.68429106290460 2 3.27636952048114 -2.42086135293514 - 2.86506581867738 - 0.37969794669303 2 -15.45232954599606 13.58045057909573 - -15.39587849902841 - -Ru GTH-SCAN-q16 GTH-MGGA-q16 - 3 6 7 0 - 0.44080593584205 2 26.81438439378233 -4.83716729506462 - 3 - 0.34392698169643 2 -0.52591384689453 3.71548972887194 - -4.79687601213777 - 0.43010661884711 2 0.06604698635680 -1.27757229442219 - 1.44019112634600 - 0.43872669737878 2 1.50938804023149 -2.94305370287022 - 3.33831211855477 - -Rh GTH-SCAN-q9 GTH-MGGA-q9 - 1 0 8 0 - 0.61576026794173 1 4.90499047877508 - 3 - 0.62176349054540 2 5.13210604933336 -1.92978858518048 - 2.57017264274705 - 0.70343225334837 2 2.58719653112873 -1.27954353461718 - 1.53138438569643 - 0.37292556709510 2 -16.80232996960445 14.71821598792860 - -16.62856499073333 -Rh GTH-SCAN-q17 GTH-MGGA-q17 - 3 6 8 0 - 0.43600800743166 2 26.13440724320014 -5.02459161677956 - 3 - 0.32816317718654 2 -0.44994780702201 3.89280374048607 - -5.00248018341810 - 0.37938129822899 2 -0.94915323206472 -0.00569622228244 - -0.04935845955027 - 0.43380184408510 2 1.57172217643401 -3.01216521902806 - 3.41377308747686 - -Pd GTH-SCAN-q10 GTH-MGGA-q10 - 1 0 9 0 - 0.60717843413470 1 5.34496907140315 - 3 - 0.60027050688277 2 5.43857712832794 -2.06239106271222 - 2.65367487981903 - 0.66879818591265 2 2.79433229667177 -1.51043188125525 - 1.81209651905468 - 0.44002724123548 2 -3.67127736368430 -0.80738901026200 - 0.81809362516177 - -Pd GTH-SCAN-q18 GTH-MGGA-q18 - 2 6 10 0 - 0.42077807918661 2 26.77622554926719 -4.97681316466915 - 3 - 0.32088179229720 2 -0.69690635151099 4.38486464715508 - -5.56542356839915 - 0.41422151653949 2 -0.04615311370011 -1.07795255064736 - 1.18009453044409 - 0.44007046095973 2 1.62509631131583 -3.09368779477406 - 3.50200759007333 - -Ag GTH-SCAN-q11 GTH-MGGA-q11 - 1 0 10 0 - 0.57757006281773 1 -0.01207471951354 - 3 - 0.52864745289612 3 9.59411621540351 -5.27423613668695 0.99704410709328 - 8.43108620254381 -2.57436432595197 - 2.12133879861991 - 0.62811265705902 2 3.90688150318520 -1.68547330060634 - 2.06130142650242 - 0.40282325947992 2 -2.69173370381799 -0.43354845809758 - 0.39191655531787 - -Ag GTH-SCAN-q19 GTH-MGGA-q19 - 3 6 10 0 - 0.40133655627904 3 24.10218394181515 -3.87648142857945 -0.11358832846277 - 3 - 0.30576269818416 2 0.68166154381854 4.27999985237519 - -5.34169023761413 - 0.42235261989375 2 -0.18889881920607 -0.61000021711116 - 0.78600039434288 - 0.46219038174771 2 1.73954022006252 -3.08999990228715 - 3.58176283415872 - -Cd GTH-SCAN-q12 GTH-MGGA-q12 - 2 0 10 0 - 0.55098420881331 1 3.65424961229707 - 3 - 0.49456388889129 3 10.17147207698301 -6.50695551833817 1.80457639488949 - 11.34361957097065 -4.65939800515321 - 3.74131889857402 - 0.60515305494221 2 4.01415726284860 -1.88365225686405 - 2.22889515173529 - 0.37928182820781 2 -6.13438794528560 1.53571042426775 - -1.73886051393722 - -Cd GTH-SCAN-q20 GTH-MGGA-q20 - 4 6 10 0 - 0.40152315212404 2 23.91954794853782 -4.07635486421027 - 3 - 0.32741008305129 2 0.51286208253811 4.28489972383467 - -5.75848114656504 - 0.41283698144115 2 -0.22407834725735 -0.61439998049706 - 0.66185999082531 - 0.46031526971741 2 1.75381802076515 -3.09369991894456 - 3.51177010999664 - -In GTH-SCAN-q3 GTH-MGGA-q3 - 2 1 0 0 - 0.59678468606733 1 5.12929969465072 - 3 - 0.68487042046833 3 0.56230255248497 0.99900353321707 -0.48094094591624 - -2.08660830085484 1.24178174423108 - -0.98563531840584 - 0.76192266605222 2 0.07802864562237 0.42328388619952 - -0.53037186112676 - 1.14693973456500 1 0.02896884670012 - -In GTH-SCAN-q13 GTH-MGGA-q13 - 2 1 10 0 - 0.53255584618264 1 3.32680381569891 - 3 - 0.48258049825989 3 11.26260492621481 -6.57350630128148 1.50686143727491 - 10.95998915611932 -3.89070121565974 - 3.08999070905414 - 0.57066204386852 2 4.75951740037097 -2.21706215606091 - 2.63463427745713 - 0.37939936051545 2 -4.00881060663654 -0.84012855496027 - 0.95363213452593 - -In GTH-SCAN-q21 GTH-MGGA-q21 - 4 7 10 0 - 0.39760791967550 3 24.24732218372502 -4.27702968380851 -0.06874267989417 - 3 - 0.32146433774386 2 0.70787537951102 4.28490911964672 - -5.77533856877572 - 0.40877072346468 2 -0.13957886600851 -0.61441703174717 - 0.66095096661847 - 0.45470352374048 2 1.75108741109583 -3.09368910487340 - 3.55989159118598 - -Sn GTH-SCAN-q4 GTH-MGGA-q4 - 2 2 0 0 - 0.60124554614547 1 6.24988457045899 - 3 - 0.56700689417386 3 1.56153098081338 1.47004469317544 -1.17857899101670 - -3.81475066817602 3.04307345097389 - -2.40956453313151 - 0.63959943189265 2 0.50205889584086 0.40325689171068 - -0.48966768356223 - 0.99094155247032 1 0.08470346835895 - -Sn GTH-SCAN-q14 GTH-MGGA-q14 - 2 2 10 0 - 0.51696730588860 1 3.12791078480496 - 3 - 0.48089913785872 3 11.02819520893651 -6.57350103697060 1.50686077279891 - 10.72141803675497 -3.89070489294927 - 3.01858624781204 - 0.56065714319963 2 4.66022075809836 -2.21706557285019 - 2.57555679327184 - 0.37520990820431 2 -3.93508111356507 -0.84012806030548 - 0.95318590742868 - -Sn GTH-SCAN-q22 GTH-MGGA-q22 - 4 8 10 0 - 0.39261481579787 3 24.12956426509440 -4.60509549185705 -0.08323285130813 - 3 - 0.31982483961254 2 0.71497230348696 4.28490894898846 - -5.74614099742558 - 0.39010582297579 2 -0.11730475675424 -0.61441715519200 - 0.66470078590372 - 0.45399950742600 2 1.74382815737940 -3.09368784936970 - 3.60010642358388 - -Sb GTH-SCAN-q5 GTH-MGGA-q5 - 2 3 0 0 - 0.58748090917862 1 7.88472863421066 - 3 - 0.55708801219664 3 1.40361985887009 1.26142553381847 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0.57602731224382 3 1.40088810040395 0.97877859789941 -0.48630717624061 - -2.05455378705343 1.25563696624420 - -0.99657068593813 - 0.58676060107676 2 0.75737856440784 0.32398535973148 - -0.39253370314658 - 0.81340348247750 1 0.32369785182773 - -Te GTH-SCAN-q16 GTH-MGGA-q16 - 2 4 10 0 - 0.50737257758287 1 3.43064321668279 - 3 - 0.47102762613676 3 11.00239850400785 -6.57351650288477 1.50687153047371 - 10.70104108579399 -3.89071036524696 - 2.68138253960677 - 0.52214004498292 2 4.57917397958350 -2.21706519673302 - 2.59675463023285 - 0.38601846646834 2 -3.81661299603147 -0.84012788662090 - 0.82063693998772 - -Te GTH-SCAN-q24 GTH-MGGA-q24 - 4 10 10 0 - 0.38420217219923 3 23.93440274015951 -4.29896618028090 -0.33284501219742 - 3 - 0.32260468767433 2 0.74378272453610 4.28491225227734 - -5.88827247424977 - 0.34506610193068 2 -0.21352725031533 -0.61441729747200 - 0.67193150957864 - 0.45587994080667 2 1.76534882125884 -3.09368811508470 - 3.67092196454589 - -I GTH-SCAN-q7 GTH-MGGA-q7 - 2 5 0 0 - 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-4.55237344919386 0.72115603650042 - -1.63805972491073 - -Os GTH-SCAN-q16 GTH-MGGA-q16 - 4 6 6 0 - 0.52392515598121 2 13.45330633023106 -2.34202190813853 - 3 - 0.38009733283569 3 -3.26824842264577 2.36003411502993 3.61101681649151 - 2.79554553839561 -9.32361915942697 - 7.40034468926884 - 0.34378989969654 2 -6.89393191538512 7.52931886529546 - -8.86884233116129 - 0.39311928617118 2 -0.94267425553025 -1.08157032382205 - 1.22579586656822 - -Ir GTH-SCAN-q9 GTH-MGGA-q9 - 2 0 7 0 - 0.64041068586981 1 10.67178383828853 - 3 - 0.51263543042402 2 2.51747932477872 -1.08870663800793 - 2.95354320415143 - 0.69109270733595 2 0.46219671454750 -0.55130307748400 - 1.31575948520618 - 0.46909173685486 2 -4.54620183851977 0.72115637667897 - -1.67540148695866 - -Ir GTH-SCAN-q17 GTH-MGGA-q17 - 4 6 7 0 - 0.51325965740565 2 13.38035580475514 -2.41647105060413 - 3 - 0.37985905975240 3 -2.53425695097328 1.05517540729797 4.67506860970115 - 6.23831599842745 -12.07095742921281 - 9.58004259658097 - 0.33756234588193 2 -6.51016635227749 7.35318511524433 - -8.67197793887544 - 0.37915363659728 2 -0.85598660597592 -1.17534839716837 - 1.33083468961731 - -Pt GTH-SCAN-q10 GTH-MGGA-q10 - 1 0 9 0 - 0.61691537619870 1 11.11204415346701 - 3 - 0.54327031343999 2 2.44777242620634 -1.02259784226066 - 2.71147380333368 - 0.66558297880387 2 0.41145939627285 -0.69557521429949 - 1.64772058722063 - 0.45036971298498 2 -4.55340099848530 0.92707010661899 - -2.08445816273047 - -Pt GTH-SCAN-q18 GTH-MGGA-q18 - 3 6 9 0 - 0.50369374851507 2 8.81185028932735 -0.30251918166958 - 3 - 0.29210327090874 3 -5.97871808320942 24.21289965999992 -13.78967804212236 - -53.70614143772617 35.60479895361355 - -28.25714335205932 - 0.36685767839479 3 -6.66258895897359 7.17066020916068 0.76690369999558 - -7.20745182660050 -1.81482537999368 - 1.31048529074392 - 0.34320902925873 2 -8.58947776953127 9.41012199999454 - -10.68017838627506 - -Au GTH-SCAN-q11 GTH-MGGA-q11 - 1 0 10 0 - 0.58869071796025 1 11.73730209000661 - 3 - 0.53503557083235 2 2.71170826673828 -1.04613409420895 - 2.90837665631278 - 0.63547631782614 2 0.43408097045237 -0.86957317161422 - 2.07632473239417 - 0.43680498348431 2 -4.70017425457052 0.72777090118137 - -1.70464419029238 - -Au GTH-SCAN-q19 GTH-MGGA-q19 - 3 6 10 0 - 0.48769219491242 2 8.00012639264577 0.39527488908544 - 3 - 0.28787484489410 3 -6.04321398399328 26.10502376892614 -15.17622051290466 - -58.40432210251190 39.18482985619110 - -31.08719941661209 - 0.36575913812598 3 -5.85903434689022 4.73144490083833 2.92710627135590 - -0.72517774891052 -6.92679630468182 - 4.89973164744140 - 0.34835474713762 2 -8.80463206368907 9.49191508268646 - -10.78075281613139 - -Hg GTH-SCAN-q12 GTH-MGGA-q12 - 2 0 10 0 - 0.56731404901893 1 8.51097635053330 - 3 - 0.53318985086523 2 7.46966065831776 -2.96994077314363 - 3.85808943133585 - 0.63684155971912 2 3.57518417498281 -1.72297117252412 - 2.03864946366948 - 0.40799533820692 2 -8.61384444063785 5.00756080998050 - -5.67822576862248 - -Hg GTH-SCAN-q20 GTH-MGGA-q20 - 4 6 10 0 - 0.49382936915418 2 7.14000787872537 0.45955487703568 - 3 - 0.29031098035191 3 -5.78961952056910 26.10501825625909 -15.17621364577475 - -58.38986540187874 39.18481671900480 - -31.25754977043387 - 0.36571797087402 3 -5.89430467568131 4.73148318335506 2.92707934980281 - -0.70470526629558 -6.92678065319000 - 4.85689744540969 - 0.35433969704776 2 -8.72559651593240 9.49191369982618 - -10.76234521417668 - -Tl GTH-SCAN-q3 GTH-MGGA-q3 - 2 1 0 0 - 0.63152427767790 1 -1.28319526319998 - 3 - 0.75426095900423 3 1.85106410674505 0.11761530046940 -0.19062740454433 - -0.29953656589393 0.49219608463650 - -0.77288840312871 - 0.90281978163949 2 0.73963340907695 0.24793525301169 - -0.57346996429760 - 1.06225645174850 1 0.33176940358123 - -Tl GTH-SCAN-q13 GTH-MGGA-q13 - 2 1 10 0 - 0.55325008812311 1 12.28190881852818 - 3 - 0.51374273312382 2 7.22561656421948 -2.86300848107439 - 3.72135748660613 - 0.57563528795873 2 4.82361522666976 -3.67332297225501 - 4.35864954614356 - 0.39619484798856 2 -11.04770435198376 6.42159205280044 - -7.28147946015640 - -Tl GTH-SCAN-q21 GTH-MGGA-q21 - 4 7 10 0 - 0.48577474664715 2 7.16195935175582 0.46045239517458 - 3 - 0.28680617296362 3 -5.74923356440729 26.10502944981589 -15.17622248524929 - -58.38202448663104 39.18480947038177 - -31.30682912627588 - 0.36999377852693 3 -5.92654492738632 4.73149465906741 2.92706617638444 - -0.69148060165915 -6.92676920045836 - 4.86973765206206 - 0.35116909240335 2 -8.71785708728703 9.49190847858756 - -10.79169298556124 - -Pb GTH-SCAN-q4 GTH-MGGA-q4 - 2 2 0 0 - 0.62970436462638 1 0.78032753890672 - 3 - 0.70088615490685 3 1.98546178459867 0.06388754185254 -0.19665758337124 - -0.17717114528902 0.50776910496294 - -0.77938357556003 - 0.85306861820247 2 0.84169499037606 0.22860125386457 - -0.53267197410140 - 0.97208943197069 1 0.45393583641003 - -Pb GTH-SCAN-q14 GTH-MGGA-q14 - 2 2 10 0 - 0.53229349882102 1 12.54390274012713 - 3 - 0.49575263490205 2 8.44870536419466 -3.44005548289140 - 4.44558137771294 - 0.56847411477508 2 5.01751056279753 -2.89639794602300 - 3.41871035677377 - 0.40713144505339 2 -6.83977685618024 1.83782664650287 - -2.08418768302402 - -Pb GTH-SCAN-q22 GTH-MGGA-q22 - 4 8 10 0 - 0.47772419152531 2 7.17847031512529 0.43721456753758 - 3 - 0.28504749499117 3 -5.76693586855191 26.10502295182792 -15.17620973158239 - -58.36429558239379 39.18480620668289 - -31.34568764605958 - 0.37068551678997 3 -5.91248522148638 4.73149188860753 2.92706825994288 - -0.70216651438546 -6.92676802566709 - 4.88185617930509 - 0.35016313054057 2 -8.71670931826267 9.49191136932848 - -10.78825407237986 - -Bi GTH-SCAN-q5 GTH-MGGA-q5 - 2 3 0 0 - 0.61658158148056 1 6.69269829948320 - 3 - 0.67933897888214 3 1.37752973866769 0.19895478036263 -0.11491931995202 - -0.49284543743024 0.29671926755964 - -0.46133561444781 - 0.80099477375144 2 0.65258496869605 0.17027017977770 - -0.37496256056603 - 0.93476794276112 1 0.27351376564006 - -Bi GTH-SCAN-q15 GTH-MGGA-q15 - 2 3 10 0 - 0.51046421620475 1 13.35919209053236 - 3 - 0.48121968749020 2 9.54905305123498 -3.94511374876850 - 5.09235749630730 - 0.54899204921359 2 5.63666723767337 -3.17713870855936 - 3.75765340538138 - 0.40024508014750 2 -6.02006883784915 0.92523551832644 - -1.04862552806090 - -Bi GTH-SCAN-q23 GTH-MGGA-q23 - 4 9 10 0 - 0.46825351841932 2 7.16605873003218 0.45597207898924 - 3 - 0.28280713485593 3 -5.76672367537778 26.10501761356083 -15.17620866096991 - -58.39055545037753 39.18480694235685 - -31.34247753892185 - 0.37292763838568 3 -5.89674097890689 4.73149195995497 2.92707002106531 - -0.69614846402099 -6.92677426136704 - 4.87859536098374 - 0.35316747458364 2 -8.69889894489767 9.49191211399932 - -10.77882706019789 - -Po GTH-SCAN-q6 GTH-MGGA-q6 - 2 4 0 0 - 0.59169940875014 1 8.12418515354568 - 3 - 0.80444211128777 3 0.32640403260312 0.10539920824264 0.52809490492417 - 0.72286308113169 -1.36353392983982 - 1.08199923466171 - 0.81539884895088 2 0.13566293889939 0.37530257947171 - -0.44453483368310 - 0.88884783465779 1 0.34680926724182 - -Po GTH-SCAN-q16 GTH-MGGA-q16 - 2 4 10 0 - 0.49643263804237 3 12.96214898743087 0.32905385927588 -0.09731553214765 - 3 - 0.47890591841259 2 9.30854311727499 -3.94512029532912 - 5.12246039972576 - 0.54149806373376 2 5.76019608048410 -3.17707758241093 - 3.73500381450121 - 0.38432315211426 2 -6.12255815687768 0.92523270804374 - -1.05895315729582 - -Po GTH-SCAN-q24 GTH-MGGA-q24 - 4 10 10 0 - 0.45902452193682 2 7.28151583026843 0.30540271741063 - 3 - 0.28006888773264 3 -5.90864444592785 26.10502268121570 -15.17621000744003 - -58.39222164856734 39.18480660633013 - -31.36088915599935 - 0.35997066687257 3 -5.84239077242030 4.73149002436867 2.92707182792688 - -0.69701754995282 -6.92677369988906 - 4.85417395877781 - 0.35395553031436 2 -8.78034895300128 9.49191248344017 - -10.77053266018237 - -At GTH-SCAN-q7 GTH-MGGA-q7 - 2 5 0 0 - 0.57899534473983 1 14.19325723523984 - 3 - 0.67320010369725 3 -0.37881330561290 0.66112687009856 0.27884886478596 - -0.38925586076626 -0.71998608990473 - 0.57140511395210 - 0.64869629678852 2 0.24060609164322 0.32622809305145 - -0.39463032697485 - 0.85317690402220 1 0.36323594980322 - -At GTH-SCAN-q17 GTH-MGGA-q17 - 2 5 10 0 - 0.49715083789927 3 13.04653800010554 0.40054019413768 -0.09944752770213 - 3 - 0.46524736823186 2 9.28897731103590 -3.94511904185517 - 5.11923079890579 - 0.52721636708579 2 5.78566940598575 -3.17707664105262 - 3.75555864383432 - 0.38811403720038 2 -6.16917597337991 0.92523269697729 - -1.05615018626422 - -At GTH-SCAN-q25 GTH-MGGA-q25 - 4 11 10 0 - 0.45203352712252 2 7.26997470314906 0.24215553495711 - 3 - 0.27643867537172 3 -5.87326838435054 26.10502820210140 -15.17621756920536 - -58.39108854365154 39.18481146047162 - -31.49587478382336 - 0.36063913127213 3 -5.88798166402627 4.73149193196076 2.92707126183301 - -0.69886547788470 -6.92677690607329 - 4.80649494690296 - 0.35649087203501 2 -8.76010464379653 9.49191220231676 - -10.87689691382422 - -Rn GTH-SCAN-q8 GTH-MGGA-q8 - 2 6 0 0 - 0.56959378437815 1 16.17184530198749 - 3 - 0.63645261445487 3 -0.58161231964873 0.80312913897933 0.29738558656390 - -0.55308541302676 -0.76784728697418 - 0.60945561130858 - 0.64840664624881 2 0.11356012260837 0.30517335343542 - -0.36388704361521 - 0.80351565159458 1 0.49271853516042 - -Rn GTH-SCAN-q18 GTH-MGGA-q18 - 2 6 10 0 - 0.50590801085340 3 13.10902653335032 0.16870573426918 -0.22228164323012 - 3 - 0.46681949406997 2 9.39793421398754 -3.94511973916101 - 5.00275388955510 - 0.52858350149197 2 5.75092884860063 -3.17707713762872 - 3.69081365043238 - 0.39029394806277 2 -6.02735036801469 0.92523289373261 - -1.05674724503670 - -Rn GTH-SCAN-q26 GTH-MGGA-q26 - 4 12 10 0 - 0.44161406873640 2 7.24823477367077 0.22724618686088 - 3 - 0.27194245874441 3 -5.83860866603572 26.10503894936442 -15.17622130434649 - -58.40242101182506 39.18481762138212 - -31.52343299934067 - 0.36637739559301 3 -5.80734453831938 4.73149316988407 2.92707098201645 - -0.71653299983603 -6.92677758778279 - 4.71886789252062 - 0.37101461363853 2 -8.78293417577731 9.49191230610775 - -10.93092292075056 - - - -################################################################################ -# -# GTH Pseudopotentials optimized for PBE0 -# -# &METHOD -# METHOD_TYPE KOHN-SHAM -# RELATIVISTIC DKH(3) -# &XC -# &XC_FUNCTIONAL PBE0 -# &END XC_FUNCTIONAL -# &END XC -# &END METHOD -# -# &POTENTIAL -# CONFINEMENT_TYPE BARRIER -# CONFINEMENT 200. 4.0 12.0 -# &END POTENTIAL -# -# &POWELL -# WEIGHT_PSIR0 0.0 -# TARGET_POT_SEMICORE [eV] 0.003000 -# TARGET_POT_VALENCE [eV] 0.000300 -# TARGET_POT_VIRTUAL [eV] 0.003000 -# &END -# -# Pseudopotential form -# -# Atom Zcore Zval NC NPS NPP NPD NPF -# 1 H 0 1 2 0 0 0 0 -# 2 He 0 2 2 0 0 0 0 -# 3 Li 2 1 2 1 1 0 0 -# 0 3 4 0 0 0 0 -# 4 Be 2 2 2 1 1 0 0 -# 0 4 4 0 0 0 0 -# 5 B 2 3 2 1 0 0 0 -# 6 C 2 4 2 1 0 0 0 -# 7 N 2 5 2 1 0 0 0 -# 8 O 2 6 2 1 0 0 0 -# 9 F 2 7 2 1 0 0 0 -# 10 Ne 2 8 3 2 1 0 0 -# 11 Na 10 1 1 2 1 0 0 -# 2 9 3 1 1 0 0 -# 12 Mg 10 2 1 2 1 0 0 -# 2 10 3 1 1 0 0 -# 13 Al 10 3 2 2 1 0 0 -# 14 Si 10 4 2 2 1 0 0 -# 15 P 10 5 1 2 1 0 0 -# 16 S 10 6 1 2 1 0 0 -# 17 Cl 10 7 1 2 1 0 0 -# 18 Ar 10 8 2 2 1 0 0 -# 19 K 18 1 1 3 2 1 0 -# 10 9 3 2 2 0 0 -# 20 Ca 18 2 1 3 2 1 0 -# 10 10 2 2 2 1 0 -# 21 Sc 18 3 1 3 2 1 0 -# 10 11 2 2 2 1 0 -# 22 Ti 18 4 0 3 2 1 0 -# 10 12 2 2 2 1 0 -# 23 V 18 5 0 3 2 1 0 -# 10 13 2 2 2 1 0 -# 24 Cr 18 6 0 3 2 1 0 -# 10 14 2 2 2 1 0 -# 25 Mn 18 7 0 3 2 1 0 -# 10 15 2 2 2 1 0 -# 26 Fe 18 8 1 3 2 1 0 -# 10 16 2 2 2 1 0 -# 27 Co 18 9 1 3 2 1 0 -# 10 17 2 2 2 1 0 -# 28 Ni 18 10 1 3 2 1 0 -# 10 18 2 2 2 1 0 -# 29 Cu 28 1 1 3 2 1 0 -# 18 11 0 3 2 1 0 -# 10 19 2 2 2 1 0 -# 30 Zn 28 2 1 3 2 1 0 -# 18 12 0 3 2 1 0 -# 10 20 2 2 2 1 0 -# 31 Ga 28 3 0 3 2 1 0 -# 18 13 2 3 2 1 0 -# 10 21 3 2 2 1 0 -# 32 Ge 28 4 0 3 2 1 0 -# 18 14 0 3 2 1 0 -# 10 22 2 2 2 1 0 -# 33 As 28 5 0 3 2 1 0 -# 18 15 0 3 2 1 0 -# 10 23 2 2 2 1 0 -# 34 Se 28 6 2 3 2 1 0 -# 18 16 0 3 2 1 0 -# 10 24 2 2 2 1 0 -# 35 Br 28 7 1 3 2 1 0 -# 18 17 0 3 2 1 0 -# 10 25 2 2 2 1 0 -# 36 Kr 28 8 0 3 2 1 0 -# 18 18 1 3 2 1 0 -# 10 26 2 2 2 1 0 -# 37 Rb 36 1 2 3 2 1 0 -# 28 9 2 2 2 1 0 -# 38 Sr 36 2 2 3 2 1 0 -# 28 10 2 2 2 1 0 -# 39 Y 36 3 2 3 2 2 0 -# 28 11 3 2 2 2 0 -# 40 Zr 36 4 2 3 2 2 0 -# 28 12 3 2 2 2 0 -# 41 Nb 36 5 2 2 2 2 0 -# 28 13 2 2 2 2 0 -# 42 Mo 36 6 2 2 2 2 0 -# 28 14 2 2 2 2 0 -# 43 Tc 36 7 2 2 2 2 0 -# 28 15 2 2 2 2 0 -# 44 Ru 36 8 1 2 2 2 0 -# 28 16 2 2 2 2 0 -# 45 Rh 36 9 1 2 2 2 0 -# 28 17 2 2 2 2 0 -# 46 Pd 36 10 1 2 2 2 0 -# 28 18 2 2 2 2 0 -# 47 Ag 46 1 1 3 2 1 0 -# 36 11 1 3 2 2 0 -# 28 19 3 2 2 2 0 -# 48 Cd 46 2 1 3 2 1 0 -# 36 12 1 3 2 2 0 -# 28 20 3 2 2 2 0 -# 49 In 46 3 1 3 2 1 0 -# 36 13 1 3 2 2 0 -# 28 21 3 2 2 2 0 -# 50 Sn 46 4 1 3 2 1 0 -# 36 14 1 3 2 2 0 -# 28 22 3 2 2 2 0 -# 51 Sb 46 5 2 3 2 1 0 -# 36 15 1 3 2 2 0 -# 28 23 3 2 2 2 0 -# 52 Te 46 6 2 3 2 1 0 -# 36 16 1 3 2 2 0 -# 28 24 3 2 2 2 0 -# 53 I 46 7 1 3 2 1 0 -# 36 17 1 3 2 2 0 -# 28 25 3 2 2 2 0 -# 54 Xe 46 8 1 3 2 1 0 -# 36 18 1 3 2 2 0 -# 28 26 3 2 2 2 0 -# 55 Cs 54 1 0 3 2 1 0 -# 46 9 2 2 2 1 1 -# 56 Ba 54 2 1 3 2 1 0 -# 46 10 3 2 2 1 1 -# 57 La 54 3 -# 46 11 3 2 2 1 1 -# 28 29 -# 58 Ce 54 4 -# 46 12 2 2 2 1 1 -# 28 30 2 2 3 1 1 -# 59 Pr 54 5 -# 46 13 2 2 2 1 1 -# 28 31 -# 60 Nd 54 6 -# 46 14 2 2 2 1 1 -# 28 32 -# 61 Pm 54 7 -# 46 15 2 2 2 1 1 -# 28 33 -# 62 Sm 54 8 -# 46 16 2 2 2 1 1 -# 28 34 -# 63 Eu 54 9 -# 46 17 2 2 2 1 1 -# 28 35 -# 64 Gd 54 10 -# 46 18 2 2 2 1 1 -# 28 36 -# 65 Tb 54 11 -# 46 19 2 2 2 1 1 -# 28 37 -# 66 Dy 54 12 -# 46 20 2 2 2 1 1 -# 28 38 -# 67 Ho 54 13 -# 46 21 2 2 2 1 1 -# 28 39 -# 68 Er 54 14 -# 46 22 2 2 2 1 1 -# 28 40 -# 69 Tm 54 15 -# 46 23 2 2 2 1 1 -# 28 41 -# 70 Yb 54 16 -# 46 24 2 2 2 1 1 -# 28 42 -# 71 Lu 54 17 -# 46 25 2 2 2 1 1 -# 28 43 -# 72 Hf 68 4 -# 60 12 2 3 2 2 0 -# 73 Ta 68 5 1 2 2 2 0 -# 60 13 2 3 2 2 0 -# 74 W 68 6 1 2 2 2 0 -# 60 14 2 3 2 2 0 -# 75 Re 68 7 1 2 2 2 0 -# 60 15 2 3 2 2 0 -# 76 Os 68 8 1 2 2 2 0 -# 60 16 2 3 2 2 0 -# 77 Ir 68 9 1 2 2 2 0 -# 60 17 2 3 2 2 0 -# 78 Pt 68 10 1 2 2 2 0 -# 60 18 2 3 2 2 0 -# 79 Au 78 1 2 3 3 0 0 -# 68 11 1 2 2 2 0 -# 60 19 2 3 3 2 0 -# 80 Hg 78 2 1 3 2 1 0 -# 68 12 1 2 2 2 0 -# 60 20 2 3 3 2 0 -# 81 Tl 78 3 1 3 2 1 0 -# 68 13 1 2 2 2 0 -# 60 21 2 3 3 2 0 -# 82 Pb 78 4 1 3 2 1 0 -# 68 14 2 2 2 2 0 -# 60 22 2 3 3 2 0 -# 83 Bi 78 5 1 3 2 1 0 -# 68 15 3 2 2 2 0 -# 60 23 2 3 3 2 0 -# 84 Po 78 6 2 3 2 1 0 -# 68 16 3 2 2 2 0 -# 60 24 2 3 3 2 0 -# 85 At 78 7 1 3 2 1 0 -# 68 17 3 2 2 2 0 -# 60 25 2 3 3 2 0 -# 86 Rn 78 8 1 3 2 1 0 -# 68 18 3 2 2 2 0 -# 60 26 2 3 3 2 0 -# -# -# Current maximal deviations [eV] -# -# Atom Q SC VA U1 -# 1 H 1 == -0.000079 0.000074 ***** -# 0.000182 -# 2 He 2 == -0.000267 0.000094 ***** -# 0.000274 -# 3 Li 1 == 0.000300 -0.003000 ***** -# -0.002617 -# 0.002054 -# 3 Li 3 0.002271 -0.000165 -0.000394 ***** -# 0.000285 -# 0.000247 -# 4 Be 2 == 0.000300 -0.003269 ***** -# 0.001647 -# 0.000989 -# 4 Be 4 -0.001114 -0.000190 0.000051 ***** -# 0.002368 -# 0.000077 -# 5 B 3 == 0.000070 -0.000797 ***** -# 0.000269 0.000496 -# -0.000082 -# 6 C 4 == 0.000095 -0.000939 ***** -# 0.000096 -0.000058 -# 0.000435 -# 7 N 5 == 0.000227 -0.000477 ***** -# 0.000099 0.000156 -# -0.000104 -# 8 O 6 == 0.000245 -0.000306 ***** -# 0.000280 0.000098 -# 0.000137 -# 9 F 7 == -0.000024 0.000581 ***** -# 0.000086 0.000629 -# -0.001079 -# 10 Ne 8 == 0.000084 0.000518 ***** -# 0.000297 0.000113 -# 0.000360 - -# 11 Na 1 == -0.000385 0.026817 **** -# -0.002998 -# -0.013650 -# 11 Na 9 -0.002999 0.000299 0.000449 **** -# 0.002877 -0.003013 -# -0.000005 -# 12 Mg 2 == 0.000340 -0.016184 **** -# 0.003003 -# 0.012770 -# 12 Mg 10 -0.003006 0.000281 0.000078 **** -# 0.003007 -0.003304 -# 0.000095 -# 13 Al 3 == 0.000383 -0.0-7049 ** -# 0.000406 -0.011027 -# 0.005102 -# 14 Si 4 == 0.000315 -0.006977 ** -# 0.000328 -0.004060 -# 0.003694 -# 15 P 5 == 0.000306 -0.006590 ** -# 0.000296 -0.004247 -# 0.003638 -# 16 S 6 == 0.000274 -0.006104 **** -# 0.000110 -0.001877 -# -0.000095 -# 17 Cl 7 == 0.000278 -0.005328 **** -# 0.000317 -0.001324 -# -0.001693 -# 18 Ar 8 == 0.000308 -0.005344 **** -# -0.000276 -0.001450 -# -0.001307 -# 19 K 1 == 0.000330 0.066885 **** -# -0.022629 -# 0.253242 -# 19 K 9 0.000291 0.000300 -0.004291 **** -# 0.001706 0.001177 -# 0.000577 -# 20 Ca 2 == -0.000413 0.044289 * -# -0.002814 -# -0.002994 -# 20 Ca 10 -0.003452 0.000339 0.004415 * -# 0.003185 -0.010806 -# 21 Sc 3 == -0.000483 0.028771 * -# -0.000342 -0.002994 -# 0.006830 -# 21 Sc 11 -0.008451 0.000961 -0.006655 * -# 0.005026 0.000425 0.004022 -# 0.004074 -# 22 Ti 4 == -0.000358 0.019412 * -# -0.000332 -0.003387 -# 0.001839 -# 22 Ti 12 -0.009953 0.001332 -0.001430 * -# 0.005250 0.000534 0.066246 -# 0.004397 -# 23 V 5 == -0.000325 0.005730 * -# -0.000308 -0.004028 -# 0.002874 -# 23 V 13 -0.009869 0.001372 -0.001399 * -# 0.006187 0.000574 0.054127 -# 0.003164 -# 24 Cr 6 == -0.000338 -0.001578 * -# -0.000304 0.003373 -# 0.007050 -# 24 Cr 14 -0.011607 0.001674 -0.002016 * -# 0.007330 0.000600 0.071367 -# 0.003597 -# 25 Mn 7 == -0.000354 0.009827 * -# -0.000312 -0.002934 -# -0.000303 -# 25 Mn 15 -0.009553 0.001536 -0.000551 * -# 0.005229 0.000616 0.055041 -# 0.001822 -# 26 Fe 8 == -0.000504 0.004996 * -# -0.000352 -0.005435 -# 0.000417 -# 26 Fe 16 -0.004833 0.000613 0.000613 * -# 0.003595 0.000368 0.015586 -# 0.001281 -# 27 Co 9 == -0.000319 0.008725 * -# -0.000307 -0.002813 -# 0.001687 -# 27 Co 17 -0.004721 0.000665 0.000286 * -# 0.003728 0.000392 0.021624 -# 0.001000 -# 28 Ni 10 == -0.000309 0.005117 * -# -0.000301 -0.002992 -# 0.000441 -# 28 Ni 18 -0.005513 0.000784 -0.000854 * -# 0.003521 0.000388 0.017120 -# 0.001358 -# 29 Cu 1 == -0.000354 -0.001128 * -# -0.883919 -# 0.007753 -# 29 Cu 11 == -0.000356 -0.003956 * -# -0.000309 0.002971 -# 0.005224 -# 29 Cu 19 -0.003977 0.000417 -0.001045 * -# 0.003529 0.000319 0.000617 -# 0.001789 -# 30 Zn 2 == -0.000057 0.010936 * -# 0.002906 -# 0.002412 -# 30 Zn 12 == -0.000390 -0.003410 * -# -0.000318 0.001956 -# 0.003703 -# 30 Zn 20 -0.003838 0.000478 -0.000168 * -# 0.003301 0.000342 0.007996 -# 0.000907 -# 31 Ga 3 == -0.000247 -0.005862 * -# -0.000312 -0.002462 -# 0.000215 -# 31 Ga 13 0.002940 0.000310 -0.003193 * -# 0.000325 0.000958 -# 0.003267 -# 31 Ga 21 -0.004021 0.000802 -0.000150 * -# -0.004016 0.001502 0.003913 -# 0.002552 -# 32 Ge 4 == 0.000314 -0.004315 * -# 0.000326 -0.006411 -# 0.002586 -# 32 Ge 14 0.007277 0.000532 -0.006949 * -# 0.001151 -0.013744 -# 0.027354 -# 32 Ge 22 -0.006528 0.000802 -0.005377 * -# -0.005008 0.002313 0.001290 -# 0.008922 -# 33 As 5 == 0.000304 -0.009529 * -# 0.000311 -0.007238 -# 0.002508 -# 33 As 15 0.003837 0.000435 -0.003100 * -# 0.000793 -0.019526 -# 0.056403 -# 33 As 23 -0.003822 0.000451 -0.015342 * -# -0.003836 0.001062 -0.001265 -# 0.021080 -# 34 Se 6 == 0.000306 -0.009876 * -# 0.000310 -0.004722 -# 0.001943 -# 34 Se 16 0.003381 0.000348 -0.013598 * -# 0.000625 -0.030949 -# 0.113458 -# 34 Se 24 -0.002595 0.000519 -0.025412 * -# -0.006557 0.002001 -0.001372 -# 0.036767 -# 35 Br 7 == 0.000298 -0.016801 * -# 0.000306 -0.002946 -# 0.002023 -# 35 Br 17 0.003263 0.000349 -0.018077 * -# 0.000668 -0.033373 -# 0.156224 -# 35 Br 25 -0.004470 0.000514 -0.057728 * -# -0.006189 0.001909 -0.001686 -# 0.046502 -# 36 Kr 8 == 0.000277 -0.017155 * -# 0.000233 -0.002558 -# 0.002486 -# 36 Kr 18 0.003998 0.000413 -0.053304 * -# 0.001263 -0.024153 -# 0.137859 -# 36 Kr 26 0.007411 -0.000284 -0.021501 * -# 0.002027 -0.000864 -0.010729 -# 0.084699 -# 37 Rb 1 == 0.000323 -0.002641 -# -0.002840 -# -0.001891 -# 37 Rb 9 -0.008388 0.000790 0.000066 -# 0.007246 0.001147 -# 0.001123 -# 38 Sr 2 == -0.000342 0.017220 -# -0.002851 -# -0.001431 -# 38 Sr 10 -0.003640 0.000360 -0.001810 -# 0.003292 0.000325 -# 0.002453 -# 39 Y 3 == -0.000628 -0.052196 -# -0.000494 -0.005344 -# 0.036977 -# 39 Y 11 -0.008187 0.001007 -0.000805 -# 0.006409 0.000460 -0.002724 -# 0.010329 -# 40 Zr 4 == -0.000396 -0.023480 -# -0.000349 -0.004677 -# 0.007556 -# 40 Zr 12 -0.010097 0.001150 0.001133 -# 0.009010 0.000608 0.004501 -# 0.007922 -# 41 Nb 5 == -0.000335 0.013270 -# -0.000319 0.035550 -# 0.001383 -# 41 Nb 13 -0.003937 0.000453 -0.003478 -# 0.002743 0.000371 0.025310 -# 0.004523 -# 42 Mo 6 == -0.000343 0.024989 -# -0.000329 -0.003388 -# 0.004907 -# 42 Mo 14 -0.003391 0.000421 -0.003222 -# -0.003054 0.000357 0.019470 -# 0.003454 -# 43 Tc 7 == -0.000398 0.000920 -# -0.000322 0.012189 -# 0.015108 -# 43 Tc 15 -0.003454 0.000391 -0.002617 -# 0.002985 0.000332 0.015366 -# 0.003975 -# 44 Ru 8 == 0.000303 -0.012859 -# -0.000116 -0.003339 -# 0.006780 -# 44 Ru 16 -0.001902 0.000050 0.000293 -# 0.002809 -0.000213 -0.001927 -# 0.001119 -# 45 Rh 9 == -0.000410 -0.006436 -# -0.000354 -0.008511 -# 0.006509 -# 45 Rh 17 -0.004118 0.000567 -0.000665 -# 0.003436 0.000406 0.038080 -# 0.005043 -# 46 Pd 10 == 0.000311 -0.003759 -# 0.000308 0.002989 -# 0.005239 -# 46 Pd 18 -0.004742 0.000518 -0.001972 -# 0.003415 0.000344 0.006412 -# 0.004708 -# 47 Ag 1 == 0.000257 -0.089911 -# -0.003703 -# -0.003586 -# 47 Ag 11 == 0.000330 -0.009561 -# 0.000312 0.013253 -# 0.004943 -# 47 Ag 19 -0.004515 0.000479 -0.004348 -# 0.003424 0.000345 -0.003683 -# 0.006126 -# 48 Cd 2 == 0.000306 0.009731 -# -0.002861 -# -0.001094 -# 48 Cd 12 == 0.000454 -0.007570 -# 0.000339 0.002515 -# 0.005710 -# 48 Cd 20 0.005413 -0.000525 0.000556 -# -0.003429 -0.000348 -0.016180 -# 0.006812 -# 49 In 3 == 0.000329 -0.007988 -# 0.000346 -0.004400 -# 0.003955 -# 49 In 13 -0.004205 -0.000332 -0.003767 -# -0.000373 0.001880 -# 0.002171 -# 49 In 21 0.004427 -0.000724 -0.002230 -# 0.004860 -0.001516 -0.001662 -# -0.018189 0.018587 -# 50 Sn 4 == 0.000307 -0.006284 -# 0.000319 -0.008182 -# 0.001209 -# 50 Sn 14 0.004486 0.000369 -0.015239 -# 0.000584 -0.018430 -# 0.041183 -# 50 Sn 22 0.004225 -0.000385 -0.005843 -# 0.003234 -0.000478 -0.003678 -# -0.004945 0.036772 -# 51 Sb 5 == 0.000310 -0.008320 -# 0.000319 -0.007916 -# 0.002857 -# 51 Sb 15 0.006427 0.000484 -0.027728 -# 0.001114 -0.038882 -# 0.114973 -# 51 Sb 23 0.003902 -0.000333 -0.011652 -# 0.002911 -0.000445 -0.004907 -# -0.004520 0.062598 -# 52 Te 6 == 0.000318 -0.011898 -# 0.000264 -0.006165 -# 0.001576 -# 52 Te 16 0.005580 0.000440 -0.040527 -# 0.001093 -0.052836 -# 0.208857 -# 52 Te 24 0.007634 -0.000485 -0.016484 -# 0.007835 -0.001027 -0.007216 -# -0.004902 0.098846 -# 53 I 7 == 0.000303 -0.013421 -# 0.000222 -0.005808 -# 0.001086 -# 53 I 17 0.007768 0.000614 -0.064791 -# 0.001725 -0.055220 -# 0.285211 -# 53 I 25 0.003705 0.000354 -0.022487 -# -0.005417 0.001023 -0.008522 -# 0.004072 0.133061 -# 54 Xe 8 == 0.000253 -0.018048 -# 0.000255 -0.005025 -# -0.002591 -# 54 Xe 18 0.006737 0.000595 -0.093164 -# 0.001719 -0.053708 -# 0.349362 -# 54 Xe 26 0.004818 -0.000373 -0.034120 -# 0.007575 -0.001120 -0.007739 -# -0.004866 0.165298 -# 55 Cs 1 == -0.000336 0.001179 -# 0.316939 -# -0.002995 -# 55 Cs 9 0.006924 -0.000661 -0.002915 -# 0.000116 -0.000641 -# 0.000153 -# 56 Ba 2 == 0.000394 -0.050285 -# 0.003053 -# 0.003111 -# 56 Ba 10 0.002251 -0.000235 -0.003967 -# -0.001342 0.011415 -# 0.001386 -# 57 La 3 NA -# 57 La 11 0.003458 -0.000400 -0.007017 -# -0.002976 -0.000345 0.031042 -# 0.001122 -# 0.002372 -# 57 La 29 NA -# 58 Ce 4 NA -# 58 Ce 12 -0.002690 0.000477 -0.002189 -# 0.004359 0.000389 0.012204 -# 0.001795 -# 0.006407 -# 58 Ce 30 -0.004002 -0.003255 -0.001825 -# 0.036343 -0.000590 -0.000617 -# 0.004502 -0.000466 0.003275 -# -0.068549 0.015337 -# -0.011050 -# 59 Pr 5 NA -# 59 Pr 13 -0.003761 0.000764 -0.001509 -# 0.012790 0.000374 0.021743 -# 0.002910 -# 0.002363 -# 59 Pr 31 NA -# 60 Nd 6 NA -# 60 Nd 14 -0.003263 -0.000390 -0.001408 -# -0.006619 -0.000336 0.042030 -# -0.074899 -# 0.002410 -# 60 Nd 32 NA -# 61 Pm 7 NA -# 61 Pm 15 -0.003318 0.000821 -0.000861 -# 0.009231 0.000370 -0.009325 -# 0.021655 -# 0.002156 -# 61 Pm 33 NA -# 62 Sm 8 NA -# 62 Sm 16 0.003410 -0.000536 -0.001441 -# -0.005200 -0.000334 -0.012178 -# -0.006782 -# 0.002746 -# 62 Sm 34 NA -# 63 Eu 9 NA -# 63 Eu 17 0.003034 -0.000054 0.000534 -# -0.003589 -0.000017 0.031078 -# 0.001254 -# 0.001521 -# 63 Eu 35 NA -# 64 Gd 10 NA -# 64 Gd 18 -0.004086 0.001171 -0.000935 -# 0.013461 0.000317 -0.036808 -# -0.002166 -# 0.003244 -# 64 Gd 36 NA -# 65 Tb 11 NA -# 65 Tb 19 -0.003192 0.000437 0.000518 -# 0.005314 0.000318 -0.014629 -# -0.000230 -# 0.001236 -# 65 Tb 37 NA -# 66 Dy 12 NA -# 66 Dy 20 -0.001015 -0.000157 0.000103 -# -0.003112 -0.000108 0.014060 -# -0.002233 -# 0.001359 -# 66 Dy 38 NA -# 67 Ho 13 NA -# 67 Ho 21 0.003899 -0.000570 -0.000686 -# -0.004860 -0.000312 0.009384 -# -0.002971 -# 0.001653 -# 67 Ho 39 NA -# 68 Er 14 NA -# 68 Er 22 -0.003352 0.000453 -0.000107 -# 0.004667 0.000314 0.000832 -# 0.002987 -# 0.001020 -# 68 Er 40 NA -# 69 Tm 15 NA -# 69 Tm 23 -0.003122 0.000632 0.000286 -# 0.005862 0.000323 0.016656 -# 0.002589 -# 0.000603 -# 69 Tm 41 NA -# 70 Yb 16 NA -# 70 Yb 24 -0.004869 0.000760 -0.000250 -# 0.005830 0.000315 -0.002985 -# 0.002528 -# 0.000615 -# 70 Yb 42 NA -# 71 Lu 17 NA -# 71 Lu 25 0.003468 -0.000591 0.000637 -# -0.005637 -0.000309 -0.012011 -# 0.001502 -# 0.000163 -# 71 Lu 43 NA -# 72 Hf 4 NA -# 72 Hf 12 0.002292 -0.000551 0.002912 -# -0.003826 -0.000502 -0.020036 -# -0.000748 -# -0.004834 -# 73 Ta 5 == -0.000568 0.017279 -# -0.000495 -0.126394 -# 0.004250 -# -0.008757 -# 73 Ta 13 0.003224 -0.000382 -0.000582 -# -0.003190 -0.000371 -0.000647 -# -0.000949 -# -0.001766 -# 74 W 6 == 0.000390 -0.008386 -# 0.000369 0.002294 -# 0.010021 -# -0.015045 -# 74 W 14 0.000921 0.000331 -0.000731 -# -0.002422 0.000360 0.005678 -# -0.001128 -# -0.001107 -# 75 Re 7 == -0.000386 0.012280 -# -0.000367 -0.063110 -# 0.004324 -# 0.000479 -# 75 Re 15 0.003164 -0.000315 -0.001053 -# -0.003231 -0.000309 0.010886 -# -0.000960 -# -0.000266 -# 76 Os 8 == -0.000533 0.007402 -# -0.000438 -0.128236 -# 0.002108 -# 0.006937 -# 76 Os 16 0.003138 -0.000355 -0.000735 -# -0.003453 -0.000355 0.015212 -# -0.000866 -# -0.000495 -# 77 Ir 9 == -0.000310 0.006879 -# -0.000305 -0.002918 -# 0.004563 -# 0.002507 -# 77 Ir 17 0.002792 -0.000324 -0.000654 -# -0.002980 -0.000297 0.011254 -# -0.001034 -# -0.000648 -# 78 Pt 10 == -0.000429 0.006154 -# -0.000399 -0.095263 -# 0.003805 -# 0.001061 -# 78 Pt 18 -0.002852 0.000307 -0.002012 -# 0.002298 0.000053 -0.004733 -# 0.001205 -# 0.002188 -# 79 Au 1 == -0.000284 0.135521 -# -0.002772 -# -0.091627 -# 0.079648 -# 79 Au 11 == -0.000321 0.004928 -# -0.000313 0.001274 -# 0.003532 -# 0.002561 -# 79 Au 19 0.004930 -0.000593 0.001786 -# -0.002543 -0.000480 -0.115231 -# 0.001259 -# -0.002290 -# 80 Hg 2 == -0.000320 0.047410 -# -0.002629 -# -0.004988 -# 0.038852 -# 80 Hg 12 == 0.000326 -0.006633 -# 0.000323 0.002313 -# 0.005522 -# 0.006409 -# 80 Hg 20 0.009148 -0.000847 0.004555 -# -0.004557 -0.000671 -0.080206 -# 0.000578 -# -0.005663 -# 81 Tl 3 == -0.000391 0.004054 -# -0.000517 0.026884 -# -0.027701 -# 0.006012 -# 81 Tl 13 -0.004189 -0.000317 -0.001289 -# -0.000346 0.005044 -# 0.003524 -# 0.001247 -# 81 Tl 21 0.003078 -0.000333 -0.000222 -# -0.001793 -0.000376 -0.000949 -# -0.004820 0.008576 -# -0.000016 -# 82 Pb 4 == -0.000356 -0.008267 -# -0.000654 0.015572 -# -0.018625 -# -0.000639 -# 82 Pb 14 -0.003290 -0.000306 -0.006330 -# -0.000329 0.001793 -# 0.002032 -# 0.003479 -# 82 Pb 22 0.004895 -0.000418 -0.002846 -# -0.003544 -0.000647 -0.011376 -# -0.009230 0.026538 -# 0.007384 -# 83 Bi 5 == -0.000332 -0.002826 -# -0.000491 0.004425 -# -0.036344 -# 0.007958 -# 83 Bi 15 -0.002650 -0.000299 -0.008582 -# -0.000305 -0.001257 -# 0.002197 -# 0.006405 -# 83 Bi 23 0.003720 -0.000299 -0.003819 -# 0.002225 -0.000281 -0.022883 -# -0.003193 0.061347 -# 0.023712 -# 84 Po 6 == 0.000312 0.015026 -# 0.000334 -0.016249 -# 0.001975 -# 0.024784 -# 84 Po 16 0.005237 0.000355 -0.003085 -# 0.000713 -0.011897 -# 0.036537 -# 0.017263 -# 84 Po 24 0.004375 -0.000343 -0.004521 -# 0.003530 0.000004 -0.038334 -# -0.003815 0.118788 -# 0.047465 -# 85 At 7 == 0.000305 0.009696 -# 0.000334 -0.008502 -# 0.003003 -# 0.030169 -# 85 At 17 0.006833 0.000480 -0.045814 -# 0.000940 -0.014857 -# 0.072774 -# 0.026120 -# 85 At 25 0.004837 -0.000219 -0.010083 -# -0.003345 0.000558 -0.043980 -# -0.001644 0.179119 -# 0.067330 -# 86 Rn 8 == 0.000298 0.000954 -# 0.000325 -0.007530 -# 0.002662 -# 0.030107 -# 86 Rn 18 0.004387 0.000347 0.009540 -# 0.000713 -0.028561 -# 0.150900 -# 0.044301 -# 86 Rn 26 0.005782 -0.000184 -0.017040 -# 0.007044 0.000006 -0.053189 -# -0.006072 0.250592 -# 0.085544 -# -######################################################################################## -H GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.20049539759096 2 -4.17780338804233 0.72403926676805 - 0 - -He GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.20017329365474 2 -9.12067000075613 1.70208358301703 - 0 - -Li GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.75964758929012 2 -1.83262116138068 0.29335392083572 - 2 - 0.66664011365615 1 1.82533389506510 - 1.13193056174044 1 -0.00537714127161 - -Li GTH-PBE0-q3 GTH-HYB-q3 - 3 0 0 0 - 0.39993081344993 4 -14.08530415833642 9.62537018875649 -1.78457296864557 0.08549008664035 - 0 - -Be GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.73771831383601 2 -2.57865188827570 0.35848616355850 - 2 - 0.52867288859104 1 3.05853373603160 - 0.65400238666770 1 0.10892671053926 - -Be GTH-PBE0-q4 GTH-HYB-q4 - 4 0 0 0 - 0.32509505636383 4 -24.07395187582817 17.27753557339761 -3.33813395270615 0.16589950724713 - 0 - -B GTH-PBE0-q3 GTH-HYB-q3 - 2 1 0 0 - 0.40108414578245 2 -6.06189350240471 0.90629333835975 - 1 - 0.37004886566811 1 6.32612112711081 - -C GTH-PBE0-q4 GTH-HYB-q4 - 2 2 0 0 - 0.34015230644208 2 -8.75626046428525 1.33212403341974 - 1 - 0.30255799930084 1 9.58980355283555 - -N GTH-PBE0-q5 GTH-HYB-q5 - 2 3 0 0 - 0.28405138134082 2 -12.39652421586226 1.86372383417056 - 1 - 0.25538070446385 1 13.63073438324169 - -O GTH-PBE0-q6 GTH-HYB-q6 - 2 4 0 0 - 0.24671011902360 2 -16.65533253748591 2.50854752353111 - 1 - 0.22100154713718 1 18.34370453997725 - -F GTH-PBE0-q7 GTH-HYB-q7 - 2 5 0 0 - 0.21072776514618 2 -21.77668029827303 3.19000454427853 - 1 - 0.19487484011912 1 23.73376374985284 - -Ne GTH-PBE0-q8 GTH-HYB-q8 - 2 6 0 0 - 0.19050423878827 3 -27.40404160755363 4.42644219542327 0.00312528175949 - 2 - 0.17609378094694 2 28.18364816845336 0.83365182689679 - -1.06378213860369 - 0.19427680906964 1 -0.23683812086750 - -Na GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.87736669677033 1 -0.98569036864499 - 2 - 0.66272068894006 2 1.81380799231144 -0.22540897415512 - 0.63994894826586 - 0.87400143311308 1 0.51469967863718 - -Na GTH-PBE0-q9 GTH-HYB-q9 - 3 6 0 0 - 0.21845674097331 3 -0.11598011360544 -0.58386001845049 0.11900246932074 - 2 - 0.13956354907332 1 34.80407754306934 - 0.13189580696310 1 -13.99739306305770 - -Mg GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.60332009138925 1 -2.44906947061548 - 2 - 0.59517958498187 2 3.46488312730597 -0.80186162213433 - 1.01297769092649 - 0.71029346701117 1 0.80865189753326 - -Mg GTH-PBE0-q10 GTH-HYB-q10 - 4 6 0 0 - 0.19151880340941 3 -20.58996450243945 3.05422653377244 0.01037248076816 - 2 - 0.14118088879317 1 41.04649235094767 - 0.10344445822122 1 -10.14994233229308 - -Al GTH-PBE0-q3 GTH-HYB-q3 - 2 1 0 0 - 0.46149659717697 2 -7.88593692867357 0.11601617417707 - 2 - 0.48058130639558 2 6.92871268745064 -1.88887779604562 - 2.61071103776251 - 0.56517211690902 1 1.84134137234458 - -Si GTH-PBE0-q4 GTH-HYB-q4 - 2 2 0 0 - 0.44599315201567 2 -6.14101713869032 0.02439420457294 - 2 - 0.43467857695389 2 8.97165588072498 -2.70628597544888 - 3.49478022897694 - 0.49725736249965 1 2.43351141897676 - -P GTH-PBE0-q5 GTH-HYB-q5 - 2 3 0 0 - 0.41170687355432 1 -6.03343938526436 - 2 - 0.39272476636547 2 11.00874377313139 -3.47037164146558 - 4.50948080572593 - 0.44422480967104 1 3.06454983136247 - -S GTH-PBE0-q6 GTH-HYB-q6 - 2 4 0 0 - 0.42421877384392 1 -5.91750834249737 - 2 - 0.36493252078434 2 13.02519943725386 -4.24183913368506 - 5.47952676938831 - 0.40952136486559 1 3.69910260371268 - -Cl GTH-PBE0-q7 GTH-HYB-q7 - 2 5 0 0 - 0.41298804960897 1 -6.32361951726800 - 2 - 0.33965515685850 2 15.10766696389460 -4.93452480262469 - 6.37082920202595 - 0.37842841568248 1 4.34030252417204 - -Ar GTH-PBE0-q8 GTH-HYB-q8 - 2 6 0 0 - 0.39979462541098 2 -7.23417721420866 0.00616780402846 - 2 - 0.31880599007091 2 17.21513221796928 -5.58548607072547 - 7.21072495408957 - 0.35343634803616 1 4.97384170460103 - -K GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.88870849709891 1 0.17025640574919 - 3 - 0.94959262133767 3 0.98879101143343 -0.13629831935583 -0.08734568912575 - 0.37775793602338 0.16924319999350 - -0.24335941724591 - 1.06825965702449 2 0.59083342260554 0.00492345489177 - 0.03136724403036 - 0.62316894876728 1 -1.51745860794396 - -K GTH-PBE0-q9 GTH-HYB-q9 - 3 6 0 0 - 0.39246904926945 3 -3.51664553001400 -1.01475672298062 -0.00096233046289 - 2 - 0.30542547052360 2 16.62001129407343 -5.62265121443331 - 7.56113874803983 - 0.31636659516605 2 7.30863801325808 -2.46094673778849 - 2.91266499109653 - -Ca GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.71191768519081 1 0.22372678021701 - 3 - 0.64568999379107 3 1.13238255305546 -0.49006434333906 -0.11604969394273 - 2.26340812892159 -0.05607112085979 - 0.33108584486152 - 0.95854066109518 2 0.70995783137630 -0.12780548550840 - 0.21993991870275 - 0.52561708549688 1 -2.92597505747739 - -Ca GTH-PBE0-q10 GTH-HYB-q10 - 4 6 0 0 - 0.37175661812378 2 -4.98130693989215 -1.45568254386533 - 3 - 0.28967510971394 2 20.42911028907305 -7.12978450365126 - 9.20655562151994 - 0.32764812097716 2 5.79230576821080 -0.42875557755192 - 0.49052102658077 - 0.79109627104486 1 0.05752085539933 - -Sc GTH-PBE0-q3 GTH-HYB-q3 - 2 0 1 0 - 0.77161390652862 1 0.00262196170253 - 3 - 0.60512441395414 3 2.17567031580649 -0.72072688844753 0.31890319090925 - 1.95016312455064 -0.88611079913844 - 1.42189455087162 - 0.87410415293982 2 0.91734193624835 -0.11843614089716 - 0.23646435430480 - 0.45268827836537 1 -3.87273341711008 - -Sc GTH-PBE0-q11 GTH-HYB-q11 - 4 6 1 0 - 0.39019163741463 2 6.46718851127304 -0.26825755772399 - 3 - 0.35577640110232 2 2.55708484925265 3.02109189630111 - -3.68446017463486 - 0.24976938335933 2 -2.81069183854029 7.99213829060397 - -9.44429519575413 - 0.25341707365887 1 -8.11761353814423 - -Ti GTH-PBE0-q4 GTH-HYB-q4 - 2 0 2 0 - 0.72506956972831 0 - 3 - 0.53567797987102 3 1.81242936996018 -0.58036487657610 0.86213842824936 - 1.61902699399022 -2.31297963481463 - 3.69735978959751 - 0.78065492333367 2 0.99657143874200 -0.04374853059236 - 0.30142908572085 - 0.40960963186541 1 -4.75525876184223 - -Ti GTH-PBE0-q12 GTH-HYB-q12 - 4 6 2 0 - 0.38066841603530 2 8.81981799484719 -0.40314716119960 - 3 - 0.32774389067410 2 2.55946187215343 3.69297570370904 - -4.59405520890242 - 0.27798274820173 2 -4.57330725114992 8.87087405614556 - -10.48612993346001 - 0.24414930976587 1 -9.40665135384814 - -V GTH-PBE0-q5 GTH-HYB-q5 - 2 0 3 0 - 0.69004203223021 0 - 3 - 0.52229952675198 3 2.20045619098916 -0.73573996040410 0.73159114059352 - 1.89013345221953 -1.93302354758687 - 3.07347198250362 - 0.75703432607056 2 1.10483896762379 -0.12972854788742 - 0.31283477804799 - 0.37446348356079 1 -5.84156237509072 - -V GTH-PBE0-q13 GTH-HYB-q13 - 4 6 3 0 - 0.37654843942161 2 7.69706422603190 -0.20413123769688 - 3 - 0.31381819266115 2 2.12238278078776 4.72569376144849 - -5.89237227291825 - 0.26979521724513 2 -5.98601296103625 9.35863710836418 - -11.03729953209880 - 0.24280945431209 1 -9.50340669597146 - -Cr GTH-PBE0-q6 GTH-HYB-q6 - 2 0 4 0 - 0.64003490294792 0 - 3 - 0.50222320198458 3 2.12622242546059 -0.87519359990297 0.72676552413343 - 2.09545571896348 -1.85217026449683 - 3.05020894799090 - 0.72619298414758 2 1.15068537954645 -0.10287834199061 - 0.29086497011357 - 0.35060762222713 1 -6.61682555202434 - -Cr GTH-PBE0-q14 GTH-HYB-q14 - 3 6 5 0 - 0.37333380522879 2 5.74258654129945 -0.53236838162872 - 3 - 0.30601469063643 2 2.60406722319621 4.97446659251299 - -6.02136433743308 - 0.27443681740467 2 -4.44509594966912 7.33141204157421 - -8.70494861523006 - 0.22055442638533 1 -11.17013576984644 - -Mn GTH-PBE0-q7 GTH-HYB-q7 - 2 0 5 0 - 0.62841709800704 0 - 3 - 0.48121824878217 3 2.92544464359182 -0.94567322030337 0.61777279234185 - 2.55405292537770 -1.61347461517976 - 2.66332796634774 - 0.66859904590774 2 1.35310103257184 -0.11002894330952 - 0.38368700416796 - 0.32896137280570 1 -7.80658411593522 - -Mn GTH-PBE0-q15 GTH-HYB-q15 - 4 6 5 0 - 0.36704771984661 2 6.54518875189567 -0.36403420626684 - 3 - 0.28613270390108 2 1.90190192338757 6.35683263226049 - -7.93910753776722 - 0.26852401661593 2 -6.46789375156486 7.98335955801653 - -9.42847563468881 - 0.22356641927227 1 -11.60216233984040 - -Fe GTH-PBE0-q8 GTH-HYB-q8 - 2 0 6 0 - 0.59643214352785 1 0.15401254306717 - 3 - 0.45548535550028 3 3.29410897327614 -1.01066271186989 0.78740672922700 - 2.65703143307858 -2.03777690007272 - 3.25596489239940 - 0.63915590327622 2 1.54383059203715 -0.09991204259109 - 0.32819716535310 - 0.30868532691352 1 -9.15006987647320 - -Fe GTH-PBE0-q16 GTH-HYB-q16 - 4 6 6 0 - 0.36018485831039 2 7.10575842176742 -0.22221986794736 - 3 - 0.27013287026989 2 0.91898768472442 7.91313430168567 - -10.12318779089620 - 0.25817783919480 2 -7.92312150470070 7.69707972705100 - -9.09670590106664 - 0.22356847501342 1 -12.40272526401394 - -Co GTH-PBE0-q9 GTH-HYB-q9 - 2 0 7 0 - 0.56762332770245 1 0.01268113610674 - 3 - 0.44121469018973 3 4.52315373829791 -1.11917322994378 0.75295122456183 - 2.95981928194049 -1.94675615579348 - 3.10444310842214 - 0.60397197926369 2 1.86580044752399 -0.05537934124950 - 0.31337606270212 - 0.29221917554843 1 -10.16476446336840 - -Co GTH-PBE0-q17 GTH-HYB-q17 - 4 6 7 0 - 0.35531889346196 2 5.67030439947574 0.35510858377843 - 3 - 0.26487959223719 2 -0.07270963392636 9.28628396280128 - -11.86935503706242 - 0.27727198248955 2 -6.85319985624555 5.68013442983014 - -6.72314454990498 - 0.22411024965623 1 -12.32626228366823 - -Ni GTH-PBE0-q10 GTH-HYB-q10 - 2 0 8 0 - 0.55284034646162 1 0.06252303461738 - 3 - 0.42636366285537 3 4.14172186253395 -1.19903862250787 0.73987724724672 - 3.11553105940329 -1.90684155980809 - 3.06478195736529 - 0.58369231837423 2 1.84083923830123 -0.12132070562484 - 0.38972752683057 - 0.27997569437154 1 -11.39387357866845 - -Ni GTH-PBE0-q18 GTH-HYB-q18 - 4 6 8 0 - 0.35029407036406 2 2.49420028745125 0.64191878004337 - 3 - 0.25411447558195 2 0.85882405878196 9.97022207153317 - -12.70095357774082 - 0.23341815167862 2 -11.21679177691917 12.42956643418536 - -14.69109829437721 - 0.21624183096484 1 -12.62001412549900 - -Cu GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.23562805380134 1 0.01411533199543 - 3 - 0.63933826281208 3 2.28109786350318 0.07481197197778 -0.22860996935436 - -0.22306726151697 0.62560670179491 - -1.10912294919862 - 0.95362193548173 2 -0.03340354394082 0.11167633824370 - -0.32379218167106 - 1.31639478733305 1 -0.02633666685310 - -Cu GTH-PBE0-q11 GTH-HYB-q11 - 2 0 9 0 - 0.52394528496515 0 - 3 - 0.43101435132144 3 9.70093059049232 -6.47017957082070 1.93596794056221 - 11.48385068339052 -4.99861962750030 - 3.99152699012015 - 0.56434024143565 2 2.54379849090433 -0.78458205656439 - 0.92852986039545 - 0.26464518455638 1 -12.84030884962711 - -Cu GTH-PBE0-q19 GTH-HYB-q19 - 3 6 10 0 - 0.34513918857211 2 0.15057756009598 1.24915049448070 - 3 - 0.24963312244692 2 0.78208793414651 10.73581892215014 - -13.85712544246001 - 0.22193023127306 2 -13.04056419719053 14.74763796106762 - -17.44840131440254 - 0.21574833704129 1 -12.45996834610160 - -Zn GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.17011465674756 1 0.00778136225503 - 3 - 0.63415642820163 3 2.04370760245653 0.07481379690255 -0.22861161393826 - -0.16704173028049 0.62560787207947 - -0.90953158853418 - 0.98794988984387 2 -0.07246669022903 0.27369419961571 - -0.32321552964793 - 1.32590616610546 1 0.02565426925383 - -Zn GTH-PBE0-q12 GTH-HYB-q12 - 2 0 10 0 - 0.50716160353522 0 - 3 - 0.40019421162464 3 11.47847069985560 -8.79189113915431 3.14508153595280 - 16.43993162715941 -8.12057588285455 - 6.44484900849672 - 0.54527712114061 2 2.59745775510352 -0.59446747084678 - 0.70366114506810 - 0.25225257649220 1 -14.48427919444548 - -Zn GTH-PBE0-q20 GTH-HYB-q20 - 4 6 10 0 - 0.33993116879023 2 1.03042391731715 1.23342716415877 - 3 - 0.23758692497948 2 -0.96048723138205 12.79312906645248 - -16.41229427827166 - 0.24739228163397 2 -9.72683717064977 8.07114334659687 - -9.55891135943018 - 0.20935446215823 1 -14.20436303230955 - -Ga GTH-PBE0-q3 GTH-HYB-q3 - 2 1 0 0 - 0.57257741917819 0 - 3 - 0.56587130206218 3 2.25327152611408 1.03244703568014 -0.76062864563948 - -2.57005556186570 1.96393648509171 - -1.55871006489740 - 0.64911044628614 2 0.31183500736136 0.61341513212690 - -0.72528848574594 - 0.99143178879163 1 0.09370979261392 - -Ga GTH-PBE0-q13 GTH-HYB-q13 - 2 1 10 0 - 0.48861911861492 2 0.00530821427842 -0.01615186733693 - 3 - 0.41704680657906 3 10.47115155744443 -4.92196820829668 0.87083689410732 - 7.77138644956225 -2.24822102758413 - 1.78438551351240 - 0.56968481016088 2 1.82696988841512 0.19586573670164 - -0.22851878063478 - 0.23827303837184 1 -16.44971281745893 - -Ga GTH-PBE0-q21 GTH-HYB-q21 - 4 7 10 0 - 0.34004803709061 3 0.72660429823387 1.24713308342873 -0.01979726657790 - 3 - 0.23621094844840 2 -1.06554432833834 12.79313627781174 - -16.86842247946792 - 0.24245665910532 2 -10.23323736885881 8.07114425263605 - -9.58491371129222 - 0.20939413843570 1 -14.18610447794156 - -Ge GTH-PBE0-q4 GTH-HYB-q4 - 2 2 0 0 - 0.53268501589023 0 - 3 - 0.42215521271613 3 7.52682048746396 -0.58816248026003 -1.44792999872809 - -1.59045820558045 3.73862539747846 - -2.96689732142390 - 0.56737500444390 2 0.91249612371735 0.54688440887642 - -0.64758922840810 - 0.82131594439665 1 0.17616425223153 - -Ge GTH-PBE0-q14 GTH-HYB-q14 - 2 2 10 0 - 0.48391659460775 0 - 3 - 0.40786177917452 3 10.44137238989198 -4.92176160501950 0.87071929497810 - 7.71622723905267 -2.24818553870374 - 1.75188405205050 - 0.56614420819796 2 1.68253859655416 0.19583691902626 - -0.26672032954910 - 0.23818736597100 1 -16.48591639180131 - -Ge GTH-PBE0-q22 GTH-HYB-q22 - 4 8 10 0 - 0.32424035981616 2 0.44423454695777 1.40343383455824 - 3 - 0.23590322299004 2 -0.91813576533395 12.79313737956533 - -16.89643904211508 - 0.23298271359061 2 -10.03065369443258 8.07114489235833 - -9.68942210852111 - 0.20706047571388 1 -13.90256725401165 - -As GTH-PBE0-q5 GTH-HYB-q5 - 2 3 0 0 - 0.51089886248717 0 - 3 - 0.45555116118502 3 5.52578109463137 0.03513040050903 -1.06108142436795 - -1.77505334300608 2.73971001809248 - -2.17414658218052 - 0.55378018132375 2 1.01431734761982 0.62921194767122 - -0.74563909163249 - 0.70368739296563 1 0.27778844048752 - -As GTH-PBE0-q15 GTH-HYB-q15 - 2 3 10 0 - 0.48195410808223 0 - 3 - 0.39642280106614 3 10.92031056918739 -4.92176232635881 0.87069994907759 - 7.96246760882582 -2.24814261617459 - 1.54417883669351 - 0.54849502104996 2 1.74655801947136 0.19585961073428 - -0.31256627840646 - 0.23886658682441 1 -16.61957560110424 - -As GTH-PBE0-q23 GTH-HYB-q23 - 4 9 10 0 - 0.31141100947512 2 0.62818998142966 1.17623723668904 - 3 - 0.23785046922355 2 -0.98362300621765 12.79313521183484 - -16.93360809338727 - 0.22145243675435 2 -10.24950549983076 8.07114345379798 - -9.57461234454545 - 0.20199775426671 1 -14.15271317046950 - -Se GTH-PBE0-q6 GTH-HYB-q6 - 2 4 0 0 - 0.50369908060168 2 -0.11852125337063 -0.00166851077916 - 3 - 0.43262099367725 3 6.53133017741270 -0.22263081920107 -1.19620680674915 - -1.65689335576222 3.08844703144742 - -2.44972999855243 - 0.47031718873620 2 2.27132731254917 0.36533912972425 - -0.43388652486505 - 0.63224388327115 1 0.37508086480377 - -Se GTH-PBE0-q16 GTH-HYB-q16 - 2 4 10 0 - 0.46918796318139 0 - 3 - 0.37614833752267 3 10.53177317434128 -4.92178521550614 0.87071760380817 - 7.65905498140255 -2.24815102650768 - 1.84546007701097 - 0.53336958180370 2 1.70140107731178 0.19585930561414 - -0.34715157967071 - 0.23909246185825 1 -16.67226270715384 - -Se GTH-PBE0-q24 GTH-HYB-q24 - 4 10 10 0 - 0.30622427136551 2 0.84199210196919 1.08122379169444 - 3 - 0.23766950006601 2 -0.59527749575292 12.79313385670688 - -17.42443565270197 - 0.21220585254482 2 -10.54782653630713 8.07114462401598 - -9.68545002555032 - 0.20928096372854 1 -12.77042232753810 - -Br GTH-PBE0-q7 GTH-HYB-q7 - 2 5 0 0 - 0.48906471528720 1 0.06691582252564 - 3 - 0.43801076353654 3 5.96669580124580 0.33050805276591 -1.23839374566567 - -2.41541365748599 3.19750145584358 - -2.53741621314084 - 0.45383504911383 2 2.46041497011847 0.52275466687656 - -0.63955637567408 - 0.56430020681229 1 0.52065304811384 - -Br GTH-PBE0-q17 GTH-HYB-q17 - 2 5 10 0 - 0.45361266000416 0 - 3 - 0.38817140256180 3 10.38962800011726 -4.92176807471034 0.87070528224295 - 7.67804609098424 -2.24814622092765 - 1.33425994719930 - 0.51695142124950 2 1.60538375203343 0.19586033997182 - -0.35403185090577 - 0.24143090266630 1 -16.43982817881897 - -Br GTH-PBE0-q25 GTH-HYB-q25 - 4 11 10 0 - 0.29956432842194 2 0.61161137107510 1.08545674582042 - 3 - 0.24472066707273 2 -0.55995027081429 12.79313770047781 - -18.26883284889186 - 0.19775866989670 2 -11.38174722087491 8.07114365074034 - -9.91822645488052 - 0.20674613552381 1 -13.40641282012143 - -Kr GTH-PBE0-q8 GTH-HYB-q8 - 2 6 0 0 - 0.49207499621908 0 - 3 - 0.42158267225871 3 6.46203761319923 0.53867049835932 -1.50261033899614 - -3.12725722549881 3.87969127624885 - -3.07976456329515 - 0.43320668432237 2 2.60570404204370 0.70511124160240 - -0.83450810122593 - 0.52675324563904 1 0.59111992286918 - -Kr GTH-PBE0-q18 GTH-HYB-q18 - 2 6 10 0 - 0.44647303239745 1 0.10450805837808 - 3 - 0.37705926671602 3 10.28034835758854 -4.92178305127735 0.87071775862096 - 7.68688947263552 -2.24815443393574 - 1.39855533116365 - 0.46276624620966 2 1.94938038390511 0.19585950337805 - -0.27610912808848 - 0.24142190358765 1 -16.79702726864556 - -Kr GTH-PBE0-q26 GTH-HYB-q26 - 4 12 10 0 - 0.30254895880292 2 0.78594062385422 0.63291936979152 - 3 - 0.22172169948943 2 -0.54104190982998 12.79312860159898 - -18.05932726263472 - 0.33018259395679 2 -10.12536332280928 8.07114353676053 - -9.46236326371621 - 0.20330624504801 1 -14.20853188969970 - -Rb GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.64054664723027 2 3.24550731790346 -0.67740507685491 - 3 - 0.88827317312919 3 0.91536866844909 -0.34895010569221 0.03118328896468 - 0.85989145033366 -0.06145790804539 - 0.01648385496752 - 1.06995988884577 2 0.50721098219450 0.27503239733472 - 0.08738771460920 - 0.73484019891894 1 -1.37965063663937 - -Rb GTH-PBE0-q9 GTH-HYB-q9 - 3 6 0 0 - 0.49020995383656 2 5.68472744098417 -0.79829976926794 - 3 - 0.28171182272021 2 21.42083463518541 -8.07865904594065 - 10.43436356170721 - 0.28557754115498 2 12.25606940979870 -12.19854534790923 - 14.43206317356751 - 0.54303064377701 1 0.35407820168666 - -Sr GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 1.01026589276720 2 0.73834054962489 0.03023841471254 - 3 - 0.82537251049919 3 1.38357755576404 -0.37365921230608 -0.07744454036910 - 0.92068144611453 0.20317113916920 - -0.27892928917322 - 1.14926831348523 2 0.43291148378076 -0.02306798908252 - 0.07729374076152 - 0.74552155197249 1 -1.42061346797509 - -Sr GTH-PBE0-q10 GTH-HYB-q10 - 4 6 0 0 - 0.47940184537061 2 6.67537903325681 -1.07344184859743 - 3 - 0.27559797482712 2 20.53632524546009 -7.89902529376733 - 10.13829072840852 - 0.28053151750451 2 11.52498454378120 -10.96577130884974 - 12.96359143258531 - 0.51419880659796 1 0.35219120883649 - -Y GTH-PBE0-q3 GTH-HYB-q3 - 2 0 1 0 - 0.60110812287184 2 -1.12347676724438 0.15714162630451 - 3 - 0.79604274887682 3 1.53116454808531 -0.58196313328346 -0.06608941947206 - 1.33346147866056 0.15854705655603 - -0.11433875393559 - 0.92368863704011 2 0.86806615170380 -0.13324577058565 - 0.48972828148211 - 0.66916634381045 2 -1.03745423181798 0.08363311996072 - -0.10526871897701 - -Y GTH-PBE0-q11 GTH-HYB-q11 - 4 6 1 0 - 0.47521434531583 3 12.16526171299877 -2.10072251631538 0.00088137912569 - 3 - 0.24381920635707 2 23.00674637728340 -8.32539308005295 - 10.41652729506664 - 0.29006805856142 2 5.87600299296574 -5.85235206242686 - 6.80617118437000 - 0.41271285489855 2 1.17831916260959 -1.31883779604540 - 1.48215544152220 - -Zr GTH-PBE0-q4 GTH-HYB-q4 - 2 0 2 0 - 0.68194290011807 2 -0.66456338898013 0.01919612306243 - 3 - 0.66276095356950 3 1.47807978610190 -0.94499547856720 0.29585736732004 - 2.39622612099554 -0.76600554551614 - 1.21652918092347 - 0.87771708539158 2 1.06396939778652 -0.15074603610682 - 0.49547974464370 - 0.62851657424949 2 -1.17267282939924 -0.08924522515542 - 0.21194502613856 - -Zr GTH-PBE0-q12 GTH-HYB-q12 - 4 6 2 0 - 0.47155178197500 3 8.72873189269867 -1.86293818621929 0.00038619038732 - 3 - 0.25892350121621 2 21.14809099294707 -8.57194370027828 - 10.95603589008257 - 0.28600012300470 2 8.29770446627234 -5.37735902163169 - 6.33138518416542 - 0.57561945195104 2 0.02448120183291 0.27683485231177 - -0.32156841227051 - -Nb GTH-PBE0-q5 GTH-HYB-q5 - 1 0 4 0 - 0.72094402967803 2 4.13604189329538 0.00018104895147 - 3 - 0.69793143501720 2 1.74532304530171 -0.55865050870694 - 1.54056783610200 - 0.88636932470292 2 0.38132262890461 -0.24865547654018 - 0.63012756130045 - 0.51037707455183 2 -2.93042133571754 0.75587098627714 - -1.66728489397371 - -Nb GTH-PBE0-q13 GTH-HYB-q13 - 3 6 4 0 - 0.45980846813949 2 26.99467877628663 -4.62625480351576 - 3 - 0.32710749295591 2 -1.18581709237904 3.27791182555256 - -4.30953365851709 - 0.40386049488084 2 -0.70059682431254 -0.90782657217924 - 1.08137478433683 - 0.42226717369791 2 1.49548239538462 -3.43005846323100 - 3.88776308037275 - -Mo GTH-PBE0-q6 GTH-HYB-q6 - 1 0 5 0 - 0.69924765956906 2 8.28975700772989 0.02451580185778 - 3 - 0.68394456576575 2 1.84963988711039 -0.38826864407705 - 1.03498625056516 - 0.81788756256954 2 0.57178403276070 -0.49117538184499 - 0.89553905618668 - 0.45671141941509 2 -2.76646456673513 3.00196546466908 - -6.84595507429151 - -Mo GTH-PBE0-q14 GTH-HYB-q14 - 3 6 5 0 - 0.43064119171061 2 29.32102650670259 -4.80483287524899 - 3 - 0.31965033633187 2 0.12150210630104 2.76200116087461 - -3.55902387888448 - 0.42319493350798 2 -0.18480919295122 -0.72874244626632 - 0.86334927633525 - 0.42087608961763 2 1.21667267254061 -2.68646756239123 - 3.04396694191666 - -Tc GTH-PBE0-q7 GTH-HYB-q7 - 1 0 6 0 - 0.67754700419494 2 13.40029528920624 0.00053298981652 - 3 - 0.70793026052058 2 0.64394052629195 -0.16897059017612 - 0.36100356188127 - 0.76967894480353 2 0.14750502796165 -0.24570904265524 - 0.67485366611329 - 0.52027086986784 2 -6.10410158481007 -0.32714060905811 - 0.74315406731166 - -Tc GTH-PBE0-q15 GTH-HYB-q15 - 3 6 6 0 - 0.43429870375563 2 26.90904595619060 -4.62901623570097 - 3 - 0.32446604024342 2 -0.18250860456390 3.34056928880140 - -4.31045696352169 - 0.42718875269414 2 -0.24066312514254 -0.82214759705681 - 0.97475760863501 - 0.43260231382053 2 1.21825011783871 -2.67400690674055 - 3.03133605326424 - -Ru GTH-PBE0-q8 GTH-HYB-q8 - 1 0 7 0 - 0.59704362243901 1 5.04862208794706 - 3 - 0.64239515525341 2 4.58653568612835 -1.80336636907556 - 2.32894087185322 - 0.67937842038663 2 3.27634517667268 -2.42128069169986 - 2.86454601339023 - 0.38068638481325 2 -15.45205920507663 13.58045059737690 - -15.39883605661412 - -Ru GTH-PBE0-q16 GTH-HYB-q16 - 3 6 7 0 - 0.43111975150987 2 27.74049843506821 -5.13680913545838 - 3 - 0.31655486030481 2 -0.31601472196459 3.71549052064524 - -4.79521326371757 - 0.43971986580461 2 0.11104391798670 -1.27757283948438 - 1.51366897848494 - 0.43811081622225 2 1.50925783692669 -2.94305569014188 - 3.33463687935592 - -Rh GTH-PBE0-q9 GTH-HYB-q9 - 1 0 8 0 - 0.60446456149035 1 4.74070968386003 - 3 - 0.61418620946200 2 4.99600624057874 -1.92979892429782 - 2.51267523996024 - 0.69476015697385 2 2.58401313185074 -1.27989019628063 - 1.51578092132523 - 0.37008023175397 2 -16.80285975383213 14.71821722213055 - -16.68896482000961 - -Rh GTH-PBE0-q17 GTH-HYB-q17 - 3 6 8 0 - 0.42842520612271 2 25.87806515172469 -4.90641817872346 - 3 - 0.32516394030041 2 -0.66156553200977 3.89281360402188 - -4.81434594353470 - 0.38422556846447 2 -0.91568830604797 -0.00570178622687 - 0.00745730942545 - 0.43434573095321 2 1.57178448619001 -3.01217249019836 - 3.41297694865990 - -Pd GTH-PBE0-q10 GTH-HYB-q10 - 1 0 9 0 - 0.59843131025832 1 5.31408631044058 - 3 - 0.59146868883493 2 5.34938647456911 -2.06239016000362 - 2.63823231924931 - 0.66166253831106 2 2.74032398497128 -1.51135287578910 - 1.84775415507685 - 0.43848411593728 2 -3.72231270061125 -0.80738893218945 - 0.81573866804340 - -Pd GTH-PBE0-q18 GTH-HYB-q18 - 2 6 10 0 - 0.41483156974856 2 26.07643102665077 -4.80812209721901 - 3 - 0.31392211658741 2 -0.16108893753446 4.38486574241950 - -5.58314492872822 - 0.42106112738585 2 -0.04114491061354 -1.07795080817847 - 1.26632830770458 - 0.44079443289907 2 1.63035583943482 -3.09368865287303 - 3.50157737105594 -Ag GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.50802017492994 1 -0.54292369761194 - 3 - 0.83778955636234 3 0.74784882815703 0.12557960606063 -0.06394621957591 - -0.43210006841902 0.24639363868995 - -0.34950226348935 - 0.93514361522882 2 0.51355576014448 0.01596438446320 - -0.33896581664808 - 1.16633048198313 1 -0.04574040230135 - -Ag GTH-PBE0-q11 GTH-HYB-q11 - 1 0 10 0 - 0.57051548685445 1 -0.09902041556941 - 3 - 0.52696424250079 3 9.45096565585420 -5.27424466978921 0.99705036044107 - 8.39492070978198 -2.57436727566402 - 2.02769676760576 - 0.62485067151069 2 3.90678516394953 -1.68580269309395 - 2.06121242861523 - 0.40569649945359 2 -2.72572978591473 -0.43354824809407 - 0.39152630825362 - -Ag GTH-PBE0-q19 GTH-HYB-q19 - 3 6 10 0 - 0.40000873023846 3 24.28020988542866 -4.18714345301920 -0.00012896937783 - 3 - 0.31596649183087 2 0.70897609627265 4.28491077644685 - -5.51903766578476 - 0.41688667190825 2 -0.18671725447569 -0.61441770950584 - 0.72558436210258 - 0.45659304612948 2 1.75105130854762 -3.09368842961664 - 3.50740256195776 - -Cd GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.64702646287163 1 -0.28576183462600 - 3 - 0.82877275215157 3 1.25718580721299 0.12565622458502 -0.06401265144966 - -0.42193423065672 0.24644084656639 - -0.34822146680512 - 0.95659389564854 2 0.47729642788666 0.22068696817046 - -0.46016018814145 - 1.16632636822175 1 0.12850582127214 - -Cd GTH-PBE0-q12 GTH-HYB-q12 - 2 0 10 0 - 0.54990983933345 1 3.58284869671568 - 3 - 0.49133627560534 3 9.57505460111268 -6.50696162723984 1.80458394707335 - 11.30557492900403 -4.65940547711078 - 3.69700311456961 - 0.59804546504344 2 4.16280784131309 -1.88408384341597 - 2.21196419144355 - 0.37829982926779 2 -6.33694767121711 1.53571054931180 - -1.74136700614272 - -Cd GTH-PBE0-q20 GTH-HYB-q20 - 4 6 10 0 - 0.40073336113741 3 24.08083672353305 -4.25130903445247 0.00062344240435 - 3 - 0.32248958376740 2 0.72227593633257 4.28491142766645 - -5.77037920170868 - 0.40849985116683 2 -0.19402634177792 -0.61441719569097 - 0.65278493918447 - 0.45560775891414 2 1.75127456054315 -3.09368824980752 - 3.50822199349643 - -In GTH-PBE0-q3 GTH-HYB-q3 - 2 1 0 0 - 0.60940999992060 1 5.18474278126971 - 3 - 0.68892013083685 3 0.56231356598265 0.99900260326698 -0.48094091802369 - -2.07195570900944 1.24178220601691 - -0.98562869814734 - 0.76410169218900 2 0.10595430883221 0.42328454766605 - -0.50088031012584 - 1.15517970754923 1 0.11599921537823 - -In GTH-PBE0-q13 GTH-HYB-q13 - 2 1 10 0 - 0.53199624504295 1 2.75583080671391 - 3 - 0.47969206411172 3 11.28770235017640 -6.57349292624193 1.50685079113497 - 10.95152074746693 -3.89069091579510 - 3.09094935931690 - 0.57138592827629 2 4.80323118904018 -2.21705571168694 - 2.63722279943672 - 0.37704169412738 2 -4.00786962487250 -0.84012922781875 - 0.95152969036625 - -In GTH-PBE0-q21 GTH-HYB-q21 - 4 7 10 0 - 0.39615940566393 3 24.12735014043723 -4.32241279127189 -0.06849040765218 - 3 - 0.31965221942948 2 0.69299589660078 4.28491149498402 - -5.73722533457192 - 0.39605863141660 2 -0.16630393881574 -0.61441767361260 - 0.66114191841216 - 0.45465668843642 2 1.75101522323812 -3.09368835064100 - 3.55958781983036 - -Sn GTH-PBE0-q4 GTH-HYB-q4 - 2 2 0 0 - 0.60250465201545 1 6.21263833738331 - 3 - 0.56874605826694 3 1.56461730431162 1.46995739917850 -1.17853010300458 - -3.81408699034861 3.04308068471527 - -2.41482930801345 - 0.63873813118572 2 0.52285149352146 0.40321234391824 - -0.47776446525932 - 0.98021827275691 1 0.19637716765051 - -Sn GTH-PBE0-q14 GTH-HYB-q14 - 2 2 10 0 - 0.52075828252225 1 3.15029412306444 - 3 - 0.47833781411648 3 11.03238361922107 -6.57351240599243 1.50686634807257 - 10.70484675624732 -3.89070744657734 - 3.04272888301357 - 0.56318223175774 2 4.65491519558324 -2.21706753747295 - 2.58773418043698 - 0.37810562957362 2 -3.95714736864954 -0.84012824117957 - 0.95280903011065 - -Sn GTH-PBE0-q22 GTH-HYB-q22 - 4 8 10 0 - 0.39146716405196 3 24.16868463241103 -4.62168571063043 -0.08865980747581 - 3 - 0.31973634999738 2 0.73072838533822 4.28490847123317 - -5.74621939277471 - 0.38471215420847 2 -0.12301176044749 -0.61441783168889 - 0.66314595541886 - 0.45368377182797 2 1.75140685311970 -3.09368813607650 - 3.59498667559601 - -Sb GTH-PBE0-q5 GTH-HYB-q5 - 2 3 0 0 - 0.58737300085018 2 7.78618875887735 -0.01031229687603 - 3 - 0.55823161780698 3 1.44936917852759 1.26138137514526 -0.92320643728395 - -3.12764073254119 2.38377489526980 - -1.89001253480294 - 0.62138187461410 2 0.55814792582786 0.30486534327961 - -0.36313529580355 - 0.88235919001753 1 0.25986482729674 - -Sb GTH-PBE0-q15 GTH-HYB-q15 - 2 3 10 0 - 0.50487390609761 1 3.30758051797580 - 3 - 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0.40184294758555 2 -0.89971015667554 -1.14916973974504 - 1.30348552217080 - -Os GTH-PBE0-q8 GTH-HYB-q8 - 2 0 6 0 - 0.64507151603827 1 10.73286277449444 - 3 - 0.53177373753989 2 2.44691623540353 -1.08870944404561 - 2.86729238591781 - 0.69335559363265 2 0.46207466181081 -0.55128652345341 - 1.32282482123873 - 0.47739995280709 2 -4.53497158119657 0.72115631033119 - -1.63531937524880 - -Os GTH-PBE0-q16 GTH-HYB-q16 - 4 6 6 0 - 0.51992634929299 2 13.40287732367145 -2.21907397920540 - 3 - 0.39116041267532 3 -3.19951959252712 2.36002776791603 3.61102936368631 - 2.82627585968620 -9.32363273065727 - 7.39926617410499 - 0.34932734462228 2 -6.77016191822609 7.52932078172420 - -8.90879794853579 - 0.39266522662355 2 -0.94292266051909 -1.08157466647373 - 1.22688116336281 - -Ir GTH-PBE0-q9 GTH-HYB-q9 - 2 0 7 0 - 0.64182317440841 1 10.73858783892634 - 3 - 0.51582858732660 2 2.51663527444945 -1.08870878236702 - 2.98528585687985 - 0.69533566275980 2 0.46227132325161 -0.55141450411545 - 1.34242375599999 - 0.47174617020559 2 -4.54558101240647 0.72115615861100 - -1.67538915349630 - -Ir GTH-PBE0-q17 GTH-HYB-q17 - 4 6 7 0 - 0.50988146252237 2 13.34884185543559 -2.31888032076855 - 3 - 0.38861347952724 3 -2.45167561391414 1.05519374596523 4.67505276128191 - 6.24163693235254 -12.07094202815554 - 9.57928669808643 - 0.34537088840506 2 -6.59291536166301 7.35318123008764 - -8.59817439786289 - 0.37865487271445 2 -0.85566147657871 -1.17534747268734 - 1.33423941377202 - -Pt GTH-PBE0-q10 GTH-HYB-q10 - 1 0 9 0 - 0.61777697260177 1 11.03035088916397 - 3 - 0.53084230754422 2 2.44769893705086 -1.02259918483522 - 2.64313354995566 - 0.66029808612846 2 0.40839450200127 -0.69558086797303 - 1.64770956780822 - 0.45427348699716 2 -4.55143776235838 0.92707001260747 - -2.09721853371832 - -Pt GTH-PBE0-q18 GTH-HYB-q18 - 3 6 9 0 - 0.50039858662197 2 8.67957287434169 -0.29113947694976 - 3 - 0.29809308506356 3 -6.01454900051217 24.21291522235697 -13.78969416099537 - -53.68675683058370 35.60480776723914 - -28.25959319868022 - 0.36040046930173 3 -6.69371000083147 7.17066277379569 0.76690082591818 - -7.20819445027887 -1.81482215859742 - 1.28963482154866 - 0.34052882103722 2 -8.68989240025152 9.41012046498719 - -10.66902256582315 - -Au GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.64996892609238 2 -1.90266521618930 -1.76546863496289 - 2 - 0.91914287331124 3 1.53946100497690 0.18155475641272 -0.19323569043594 - -0.38879623963039 0.49893764692574 - -0.79194909328247 - 1.16302291693143 3 0.47122924805283 0.27504754118185 -0.06236060032456 - -0.49753922785979 0.14757136222343 - -0.23637108624705 - -Au GTH-PBE0-q11 GTH-HYB-q11 - 1 0 10 0 - 0.59046788628406 1 11.69002632667821 - 3 - 0.52125944636833 2 2.70196920519093 -1.04613682276737 - 2.87085071096505 - 0.63876059862787 2 0.42931381734934 -0.86959224600514 - 2.07625796927703 - 0.44081972890848 2 -4.71911029657447 0.72777082244228 - -1.73035298000374 - -Au GTH-PBE0-q19 GTH-HYB-q19 - 3 6 10 0 - 0.49174285772121 2 7.20872350652897 0.46180751560279 - 3 - 0.29437421945982 3 -5.79790358793614 26.10502327569718 -15.17621710646925 - -58.38321766990947 39.18481754272661 - -31.15483456167002 - 0.35509604676210 3 -5.86778468570730 4.73148917872969 2.92707134064692 - -0.72361878636216 -6.92677260237464 - 4.85924666094793 - 0.35395517669265 2 -8.72453912571020 9.49191275419864 - -10.76225477338976 - -Hg GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.64005615037534 1 -3.29122654607340 - 3 - 0.81235732163165 3 1.78295772991649 0.18052940599715 -0.19516474665142 - -0.46590283538746 0.50391489047485 - -0.76193818486235 - 1.05376189885119 2 0.48270968370836 0.22470126575976 - -0.50040320010518 - 1.10000733281827 1 0.22160903994900 - -Hg GTH-PBE0-q12 GTH-HYB-q12 - 2 0 10 0 - 0.56993154733177 1 8.32349944051629 - 3 - 0.52972937615025 2 6.96895373728398 -2.96993839583161 - 3.83454938529570 - 0.63935768933537 2 3.50642777740271 -1.72279131494822 - 2.03818171688725 - 0.40842465762247 2 -8.61396361793033 5.00756430280148 - -5.77835782742904 - -Hg GTH-PBE0-q20 GTH-HYB-q20 - 4 6 10 0 - 0.49183599747192 2 7.15304535049555 0.46355794713638 - 3 - 0.29455906392265 3 -5.75010236797051 26.10502327693974 -15.17621710349779 - -58.38226532280054 39.18481754544283 - -31.30351545850332 - 0.36470096562045 3 -5.90360741137324 4.73148920678418 2.92707137613307 - -0.72361878639024 -6.92677258441547 - 4.86124665094224 - 0.35395517668345 2 -8.72453912571570 9.49191276663876 - -10.76225477339752 - -Tl GTH-PBE0-q3 GTH-HYB-q3 - 2 1 0 0 - 0.62647368996369 1 -1.20660372230836 - 3 - 0.75425159594019 3 1.88170940571513 0.11761501260729 -0.19062689387261 - -0.28332510159270 0.49219565147667 - -0.75278623903067 - 0.90689699948709 2 0.75993496288795 0.24793529655134 - -0.54081826599429 - 1.06353147551937 1 0.29464540403369 - -Tl GTH-PBE0-q13 GTH-HYB-q13 - 2 1 10 0 - 0.54949437444551 1 12.44640827784958 - 3 - 0.51411085490839 2 7.41273994277269 -2.86298734109749 - 3.70705243180473 - 0.58159466576799 2 4.82880414562003 -3.67321372829693 - 4.37371926053054 - 0.39714534724662 2 -11.01554724124619 6.42159595383396 - -7.28066338719119 - -Tl GTH-PBE0-q21 GTH-HYB-q21 - 4 7 10 0 - 0.48228715432011 2 7.16535619511412 0.45794938017063 - 3 - 0.29070341183403 3 -5.74842546176601 26.10502658453589 -15.17621990757262 - -58.38126277853097 39.18481546056766 - -31.30618060989302 - 0.37208527856211 3 -5.90313084339780 4.73149478347705 2.92706635086560 - -0.68981818175140 -6.92676987610893 - 4.86977645292901 - 0.34775200888636 2 -8.73118388020457 9.49191072152406 - -10.79745918677548 - -Pb GTH-PBE0-q4 GTH-HYB-q4 - 2 2 0 0 - 0.62364000090222 1 0.77221004541627 - 3 - 0.70898481414446 3 1.98037479242385 0.06388697414931 -0.19665742345251 - -0.15036792738725 0.50776957859056 - -0.77941908028868 - 0.84976932517943 2 0.88734716146093 0.22860202411359 - -0.50575315515017 - 0.97200093928749 1 0.46662589482662 - -Pb GTH-PBE0-q14 GTH-HYB-q14 - 2 2 10 0 - 0.53143611291315 2 12.35492772583736 0.08763839849296 - 3 - 0.49543734036331 2 8.43300755672636 -3.44003639039893 - 4.37224087371150 - 0.57153121837397 2 4.99394068046858 -2.89631051820598 - 3.43342891748414 - 0.40482417973876 2 -7.02630104994527 1.83782695933137 - -2.08559496496839 - -Pb GTH-PBE0-q22 GTH-HYB-q22 - 4 8 10 0 - 0.47371681419328 2 7.16687246987888 0.46070473872242 - 3 - 0.28877730835026 3 -5.75048490578438 26.10502182327107 -15.17621262567686 - -58.38174616753566 39.18480346895358 - -31.34567878787686 - 0.37255750557032 3 -5.90348507623183 4.73149153049708 2.92706739842061 - -0.70009384522400 -6.92677075336289 - 4.88435862159497 - 0.34744526642432 2 -8.72582945129158 9.49190998548023 - -10.79448383032680 - -Bi GTH-PBE0-q5 GTH-HYB-q5 - 2 3 0 0 - 0.61128441938872 1 6.68384428004927 - 3 - 0.67892565535151 3 1.37759417063711 0.19895415852839 -0.11491887270656 - -0.49279699040239 0.29671919754649 - -0.46104945045358 - 0.79885508055645 2 0.66819079503028 0.17027009399781 - -0.37555450814866 - 0.93471267207946 1 0.38573665209520 - -Bi GTH-PBE0-q15 GTH-HYB-q15 - 2 3 10 0 - 0.49575351030461 3 13.04445202017030 0.36104002719347 0.01315257283195 - 3 - 0.48213958647848 2 9.34567567430157 -3.94512154993918 - 5.11961536582392 - 0.55002423744642 2 5.77422112027252 -3.17707724180020 - 3.77100547506380 - 0.39305737093862 2 -6.13531008233501 0.92523271816507 - -Bi GTH-PBE0-q23 GTH-HYB-q23 - 4 9 10 0 - 0.46410586446270 2 7.16397040233069 0.45311262721551 - 3 - 0.28687519025442 3 -5.74876593430303 26.10501675618612 -15.17620866097014 - -58.39055545075936 39.18480578253477 - -31.36054775254877 - 0.37824034734210 3 -5.89693085061748 4.73149195995514 2.92707002105831 - -0.69614846402099 -6.92677426137030 - 4.88328677931254 - 0.34948065369247 2 -8.72254786204932 9.49191211399442 - -10.78119092988928 - -Po GTH-PBE0-q6 GTH-HYB-q6 - 2 4 0 0 - 0.59227260590978 2 8.11685921457819 -0.00287540184852 - 3 - 0.80468296000970 3 0.32319496485814 0.10537777450781 0.52811380519156 - 0.72216867022260 -1.36353978532723 - 1.07439925472915 - 0.81435842095458 2 0.13711245287733 0.37530593028209 - -0.44505230268145 - 0.87752459001074 1 0.46099252226611 - -Po GTH-PBE0-q16 GTH-HYB-q16 - 2 4 10 0 - 0.49743540214922 3 13.05694114062113 0.33153933895338 -0.06744578603329 - 3 - 0.47887939734773 2 9.34614745865130 -3.94512051753591 - 5.12201954764482 - 0.54474232197144 2 5.74746150865124 -3.17707859396190 - 3.73962768950176 - 0.38845126405265 2 -6.12101174308600 0.92523255535845 - -1.05673345756731 - -Po GTH-PBE0-q24 GTH-HYB-q24 - 4 10 10 0 - 0.45372801033635 2 7.27792043427947 0.28798287227207 - 3 - 0.28381004451473 3 -5.83443313963630 26.10502106674624 -15.17621119261499 - -58.39220672323978 39.18480629457009 - -31.36019891143830 - 0.38157344915130 3 -5.82331968697793 4.73149053524791 2.92707150061591 - -0.70496021568301 -6.92677409374979 - 4.83535670965798 - 0.35031168212059 2 -8.78072485948818 9.49191241723744 - -10.77898406186207 - -At GTH-PBE0-q7 GTH-HYB-q7 - 2 5 0 0 - 0.57854570100851 1 14.03823047722140 - 3 - 0.67537379951655 3 -0.38752902723062 0.66111842890757 0.27883962554547 - -0.39764791806750 -0.71995437852988 - 0.57343910899059 - 0.64086765999482 2 0.25345712474904 0.32623089975271 - -0.39584535773553 - 0.86810792372362 1 0.37743887453860 - -At GTH-PBE0-q17 GTH-HYB-q17 - 2 5 10 0 - 0.49711470676275 3 13.05959922753461 0.36237708068645 -0.05189687080116 - 3 - 0.46509989203309 2 9.33659926409890 -3.94512039823949 - 5.11916032583543 - 0.52861733058444 2 5.77724806099073 -3.17707666720248 - 3.76960483510735 - 0.39184496841392 2 -6.13476574663646 0.92523284488507 - -1.05548295601370 - -At GTH-PBE0-q25 GTH-HYB-q25 - 4 11 10 0 - 0.44569764417885 2 7.28653159905284 0.22431981275979 - 3 - 0.28100128452649 3 -5.88162499489847 26.10502865006526 -15.17622023462096 - -58.39110987109811 39.18480825945940 - -31.52429232631016 - 0.37651351859992 3 -5.80802301131739 4.73149335004363 2.92707006852837 - -0.69791521459452 -6.92677784272569 - 4.71857480622526 - 0.35317075774170 2 -8.77621410364351 9.49191152104909 - -10.90564444898982 - -Rn GTH-PBE0-q8 GTH-HYB-q8 - 2 6 0 0 - 0.56658964137194 1 16.14150873076002 - 3 - 0.63513250807732 3 -0.57892548857852 0.80314766440409 0.29737178069752 - -0.54930653494691 -0.76783445018935 - 0.61113917597902 - 0.64420536238912 2 0.16105077276862 0.30517448509091 - -0.37271255355224 - 0.80622847694103 1 0.46754852232680 - -Rn GTH-PBE0-q18 GTH-HYB-q18 - 2 6 10 0 - 0.50322128224708 3 13.12919536780443 0.17808032059250 -0.16994331708627 - 3 - 0.46679019385034 2 9.39536355533251 -3.94512093960064 - 5.00251871755564 - 0.52929002974366 2 5.76636688943086 -3.17707738827436 - 3.69110364545208 - 0.39189113777838 2 -6.03902350428643 0.92523279490258 - -1.05651716824735 - -Rn GTH-PBE0-q26 GTH-HYB-q26 - 4 12 10 0 - 0.43476218264302 2 7.30080803216218 0.18855255700726 - 3 - 0.27659215878088 3 -5.82982179947157 26.10502824202147 -15.17622215989957 - -58.40476567218267 39.18480838309099 - -31.68950961214898 - 0.37190800909793 3 -5.78553697182725 4.73149295708939 2.92706822576379 - -0.71241188656383 -6.92677562083924 - 4.59274015984588 - 0.35162219194526 2 -8.79900625798071 9.49190967318642 - -11.08064146108636 - - -################################################################################ diff --git a/data/POTENTIAL_UZH_2026.2 b/data/POTENTIAL_UZH_2026.2 deleted file mode 100644 index cd217e9357..0000000000 --- a/data/POTENTIAL_UZH_2026.2 +++ /dev/null @@ -1,8055 +0,0 @@ -################################################################################ -# -# Updated: -# 25.4.2025 : replaced improved potentials from POTENTIAL_UZH_final: Ca-q10, Cr-q14, Tc-q15, Ru-q16, Rh-q17, Pd-q18, Ba-q10, Au-q19, Ir-q17, He-q2, Ne-q8, Ar-q8, Kr-q8, Xe-q8, Rn-q8 -# -# All-electron (full nuclear potential) definitions in the GTH-format: -# -# Element symbol Name of the potential Alias names -# n_elec(s) n_elec(p) n_elec(d) ... -# r_loc 0 -# -# n_elec : Number of electrons for each angular momentum quantum number -# (electronic configuration -> s p d ...) -# r_loc : Radius for the local part defined by the Gaussian function -# exponent alpha_erf -# -################################################################################ -# -H ALLELECTRON ALL - 1 0 0 - 0.20000000 0 -# -He ALLELECTRON ALL - 2 0 0 - 0.20000000 0 -# -Li ALLELECTRON ALL - 3 0 0 - 0.40000000 0 -# -Be ALLELECTRON ALL - 4 0 0 - 0.32500000 0 -# -B ALLELECTRON ALL - 4 1 0 - 0.43392956 0 -# -C ALLELECTRON ALL - 4 2 0 - 0.34883045 0 -# -N ALLELECTRON ALL - 4 3 0 - 0.28917923 0 -# -O ALLELECTRON ALL - 4 4 0 - 0.24762086 0 -# -F ALLELECTRON ALL - 4 5 0 - 0.21852465 0 -# -Ne ALLELECTRON ALL - 4 6 0 - 0.19000000 0 -# -Na ALLELECTRON ALL - 5 6 0 - 0.24631780 0 -# -Mg ALLELECTRON ALL - 6 6 0 - 0.21094954 0 -# -Al ALLELECTRON ALL - 6 7 0 - 0.45000000 0 -# -Si ALLELECTRON ALL - 6 8 0 - 0.44000000 0 -# -P ALLELECTRON ALL - 6 9 0 - 0.43000000 0 -# -S ALLELECTRON ALL - 6 10 0 - 0.42000000 0 -# -Cl ALLELECTRON ALL - 6 11 0 - 0.41000000 0 -# -Ar ALLELECTRON ALL - 6 12 0 - 0.40000000 0 -# -K ALLELECTRON ALL - 7 12 0 - 0.40000000 0 -# -Ca ALLELECTRON ALL - 8 12 0 - 0.39000000 0 -# -Sc ALLELECTRON ALL - 8 12 1 - 0.38500000 0 -# -Ti ALLELECTRON ALL - 8 12 2 - 0.3800000 0 -# -V ALLELECTRON ALL - 8 12 3 - 0.37500000 0 -# -Cr ALLELECTRON ALL - 8 12 4 - 0.37000000 0 -# -Mn ALLELECTRON ALL - 8 12 5 - 0.36500000 0 -# -Fe ALLELECTRON ALL - 8 12 6 - 0.36000000 0 -# -Co ALLELECTRON ALL - 8 12 7 - 0.35500000 0 -# -Ni ALLELECTRON ALL - 8 12 8 - 0.35000000 0 -# -Cu ALLELECTRON ALL - 8 12 9 - 0.53000000 0 -# -Zn ALLELECTRON ALL - 8 12 10 - 0.34000000 0 -# -Ga ALLELECTRON ALL - 8 13 10 - 0.49000000 0 -# -Ge ALLELECTRON ALL - 8 14 10 - 0.54000000 0 -# -As ALLELECTRON ALL - 8 15 10 - 0.52000000 0 -# -Se ALLELECTRON ALL - 8 16 10 - 0.51000000 0 -# -Br ALLELECTRON ALL - 8 17 10 - 0.50000000 0 -# -Kr ALLELECTRON ALL - 8 18 10 - 0.50000000 0 -# -################################################################################ -# -# GTH POTENTIALS OPTIMIZED USING THE UZH PROTOCOL -################################################################################ -# -# HISTORY: -# Version 1.0 May 2021 PBE:GGA -# SCAN:MGGA -# PBE0:HYB -# -################################################################################ -# -# GTH Pseudopotentials optimized for PBE -# -# &METHOD -# METHOD_TYPE KOHN-SHAM -# RELATIVISTIC DKH(3) -# &XC -# &XC_FUNCTIONAL PBE -# &END XC_FUNCTIONAL -# &END XC -# &END METHOD -# -# &POTENTIAL -# CONFINEMENT_TYPE BARRIER -# CONFINEMENT 200. 4.0 12.0 -# &END POTENTIAL -# -# &POWELL -# WEIGHT_PSIR0 0.0 -# TARGET_POT_SEMICORE [eV] 0.003000 -# TARGET_POT_VALENCE [eV] 0.000300 -# TARGET_POT_VIRTUAL [eV] 0.003000 -# &END -# -# Pseudopotential form -# -# Atom Zcore Zval NC NPS NPP NPD NPF -# 1 H 0 1 2 0 0 0 0 -# 2 He 0 2 2 0 0 0 0 -# 3 Li 2 1 2 1 1 0 0 -# 0 3 4 0 0 0 0 -# 4 Be 2 2 2 1 1 0 0 -# 0 4 4 0 0 0 0 -# 5 B 2 3 2 1 0 0 0 -# 6 C 2 4 2 1 0 0 0 -# 7 N 2 5 2 1 0 0 0 -# 8 O 2 6 2 1 0 0 0 -# 9 F 2 7 2 1 0 0 0 -# 10 Ne 2 8 3 2 1 0 0 -# 11 Na 10 1 1 2 1 0 0 -# 2 9 2 1 1 0 0 -# 12 Mg 10 2 1 2 1 0 0 -# 2 10 2 1 1 0 0 -# 13 Al 10 3 1 2 1 0 0 -# 14 Si 10 4 1 2 1 0 0 -# 15 P 10 5 1 2 1 0 0 -# 16 S 10 6 1 2 1 0 0 -# 17 Cl 10 7 1 2 1 0 0 -# 18 Ar 10 8 1 2 1 0 0 -# 19 K 18 1 1 3 2 1 0 -# 10 9 2 2 2 0 0 -# 20 Ca 18 2 1 3 2 1 0 -# 10 10 2 2 2 1 0 -# 21 Sc 18 3 1 3 2 1 0 -# 10 11 2 2 2 1 0 -# 22 Ti 18 4 0 3 2 1 0 -# 10 12 2 2 2 1 0 -# 23 V 18 5 0 3 2 1 0 -# 10 13 2 2 2 1 0 -# 24 Cr 18 6 0 3 2 1 0 -# 10 14 2 2 2 1 0 -# 25 Mn 18 7 0 3 2 1 0 -# 10 15 2 2 2 1 0 -# 26 Fe 18 8 1 3 2 1 0 -# 10 16 2 2 2 1 0 -# 27 Co 18 9 1 3 2 1 0 -# 10 17 2 2 2 1 0 -# 28 Ni 18 10 1 3 2 1 0 -# 10 18 2 2 2 1 0 -# 29 Cu 28 1 0 3 2 1 0 -# 18 11 0 3 2 1 0 -# 10 19 2 2 2 1 0 -# 30 Zn 28 2 1 3 2 1 0 -# 18 12 0 3 2 1 0 -# 10 20 2 2 2 1 0 -# 31 Ga 28 3 0 3 2 1 0 -# 18 13 0 3 2 1 0 -# 10 21 3 2 2 1 0 -# 32 Ge 28 4 0 3 2 1 0 -# 18 14 0 3 2 1 0 -# 10 22 2 2 2 1 0 -# 33 As 28 5 0 3 2 1 0 -# 18 15 0 3 2 1 0 -# 10 23 2 2 2 1 0 -# 34 Se 28 6 2 3 2 1 0 -# 18 16 0 3 2 1 0 -# 10 24 2 2 2 1 0 -# 35 Br 28 7 1 3 2 1 0 -# 18 17 0 3 2 1 0 -# 10 25 2 2 2 1 0 -# 36 Kr 28 8 0 3 2 1 0 -# 18 18 1 3 2 1 0 -# 10 26 2 2 2 1 0 -# 37 Rb 36 1 2 3 2 1 0 -# 28 9 2 2 2 1 0 -# 38 Sr 36 2 2 3 2 1 0 -# 28 10 2 2 2 1 0 -# 39 Y 36 3 2 3 2 2 0 -# 28 11 3 2 2 2 0 -# 40 Zr 36 4 2 3 2 2 0 -# 28 12 2 2 2 2 0 -# 41 Nb 36 5 2 2 2 2 0 -# 28 13 2 2 2 2 0 -# 42 Mo 36 6 2 2 2 2 0 -# 28 14 2 2 2 2 0 -# 43 Tc 36 7 2 2 2 2 0 -# 28 15 2 2 2 2 0 -# 44 Ru 36 8 1 2 2 2 0 -# 28 16 2 2 2 2 0 -# 45 Rh 36 9 1 2 2 2 0 -# 28 17 2 2 2 2 0 -# 46 Pd 36 10 1 2 2 2 0 -# 28 18 2 2 2 2 0 -# 47 Ag 46 1 1 3 2 1 0 -# 36 11 1 3 2 2 0 -# 28 19 3 2 2 2 0 -# 48 Cd 46 2 1 3 2 1 0 -# 36 12 1 3 2 2 0 -# 28 20 3 2 2 2 0 -# 49 In 46 3 1 3 2 1 0 -# 36 13 1 3 2 2 0 -# 28 21 3 2 2 2 0 -# 50 Sn 46 4 1 3 2 1 0 -# 36 14 1 3 2 2 0 -# 28 22 3 2 2 2 0 -# 51 Sb 46 5 1 3 2 1 0 -# 36 15 1 3 2 2 0 -# 28 23 3 2 2 2 0 -# 52 Te 46 6 1 3 2 1 0 -# 36 16 1 3 2 2 0 -# 28 24 3 2 2 2 0 -# 53 I 46 7 1 3 2 1 0 -# 36 17 1 3 2 2 0 -# 28 25 3 2 2 2 0 -# 54 Xe 46 8 1 3 2 1 0 -# 36 18 1 3 2 2 0 -# 28 26 3 2 2 2 0 -# 55 Cs 54 1 0 3 2 1 0 -# 46 9 2 2 2 1 1 -# 56 Ba 54 2 1 3 2 1 0 -# 46 10 2 2 2 1 1 -# 57 La 54 3 -# 46 11 3 2 2 1 1 -# 28 29 -# 58 Ce 54 4 -# 46 12 2 2 2 1 1 -# 28 30 2 2 3 1 1 -# 59 Pr 54 5 -# 46 13 2 2 2 1 1 -# 28 31 -# 60 Nd 54 6 -# 46 14 2 2 2 1 1 -# 28 32 -# 61 Pm 54 7 -# 46 15 2 2 2 1 1 -# 28 33 -# 62 Sm 54 8 -# 46 16 2 2 2 1 1 -# 28 34 -# 63 Eu 54 9 -# 46 17 2 2 2 1 1 -# 28 35 -# 64 Gd 54 10 -# 46 18 2 2 2 1 1 -# 28 36 -# 65 Tb 54 11 -# 46 19 2 2 2 1 1 -# 28 37 -# 66 Dy 54 12 -# 46 20 2 2 2 1 1 -# 28 38 -# 67 Ho 54 13 -# 46 21 2 2 2 1 1 -# 28 39 -# 68 Er 54 14 -# 46 22 2 2 2 1 1 -# 28 40 -# 69 Tm 54 15 -# 46 23 2 2 2 1 1 -# 28 41 -# 70 Yb 54 16 -# 46 24 2 2 2 1 1 -# 28 42 -# 71 Lu 54 17 -# 46 25 2 2 2 1 1 -# 28 43 -# 72 Hf 68 4 -# 60 12 2 3 2 2 0 -# 73 Ta 68 5 1 2 2 2 0 -# 60 13 2 3 2 2 0 -# 74 W 68 6 1 2 2 2 0 -# 60 14 2 3 2 2 0 -# 75 Re 68 7 1 2 2 2 0 -# 60 15 2 3 2 2 0 -# 76 Os 68 8 1 2 2 2 0 -# 60 16 2 3 2 2 0 -# 77 Ir 68 9 1 2 2 2 0 -# 60 17 2 3 2 2 0 -# 78 Pt 68 10 1 2 2 2 0 -# 60 18 2 3 2 2 0 -# 79 Au 78 1 2 3 3 0 0 -# 68 11 1 2 2 2 0 -# 60 19 2 3 3 2 0 -# 80 Hg 78 2 1 3 2 1 0 -# 68 12 1 2 2 2 0 -# 60 20 2 3 3 2 0 -# 81 Tl 78 3 1 3 2 1 0 -# 68 13 1 2 2 2 0 -# 60 21 2 3 3 2 0 -# 82 Pb 78 4 1 3 2 1 0 -# 68 14 1 2 2 2 0 -# 60 22 2 3 3 2 0 -# 83 Bi 78 5 1 3 2 1 0 -# 68 15 1 2 2 2 0 -# 60 23 2 3 3 2 0 -# 84 Po 78 6 1 3 2 1 0 -# 68 16 3 2 2 2 0 -# 60 24 2 3 3 2 0 -# 85 At 78 7 1 3 2 1 0 -# 68 17 3 2 2 2 0 -# 60 25 2 3 3 2 0 -# 86 Rn 78 8 1 3 2 1 0 -# 68 18 3 2 2 2 0 -# 60 26 2 3 3 2 0 -# -# -# Current maximal deviations [eV] -# -# Atom Q SC VA U1 -# 1 H 1 == -0.000054 0.000082 ***** -# 0.000217 -# 2 He 2 == -0.000024 0.000185 ***** -# 0.000375 -# 3 Li 1 == 0.000300 -0.002538 ***** -# -0.003000 -# 0.002841 -# 3 Li 3 0.003029 -0.000295 -0.000187 ***** -# 0.000325 -# 0.000070 -# 4 Be 2 == 0.000296 -0.001783 ***** -# 0.000147 -# 0.000781 -# 4 Be 4 -0.002248 -0.000107 0.000133 ***** -# 0.002341 -# 0.000028 -# 5 B 3 == 0.000064 -0.000847 ***** -# 0.000106 0.000688 -# -0.000070 -# 6 C 4 == 0.000269 -0.000940 ***** -# 0.000289 -0.000357 -# 0.000120 -# 7 N 5 == 0.000083 -0.001012 ***** -# 0.000031 0.000301 -# -0.000053 -# 8 O 6 == 0.000253 -0.001224 ***** -# 0.000152 0.000346 -# 0.000072 -# 9 F 7 == -0.000292 -0.001222 ***** -# -0.000299 0.000423 -# 0.000012 -# 10 Ne 8 == -0.000265 -0.001346 ***** -# -0.000287 0.000446 -# 0.000278 -# 11 Na 1 == -0.000497 0.049640 **** -# -0.001737 -# -0.033190 -# 11 Na 9 -0.000887 0.000297 0.000352 **** -# 0.001956 -0.001037 -# -0.000017 -# 12 Mg 2 == 0.000310 -0.007195 **** -# 0.000795 -# 0.005969 -# 12 Mg 10 -0.001474 0.000090 0.000071 **** -# 0.000118 -0.001967 -# 0.000154 -# 13 Al 3 == -0.000188 -0.004434 ** -# -0.000310 -0.002350 -# -0.003145 -# 14 Si 4 == -0.000084 -0.004776 ** -# -0.000307 -0.001996 -# -0.002828 -# 15 P 5 == 0.000301 -0.005050 ** -# -0.000302 -0.001854 -# -0.003403 -# 16 S 6 == 0.000283 -0.005487 **** -# -0.000306 -0.001678 -# -0.003432 -# 17 Cl 7 == 0.000301 -0.005960 **** -# -0.000305 -0.001586 -# -0.003840 -# 18 Ar 8 == 0.000292 -0.007130 **** -# -0.000298 -0.001556 -# -0.004483 -# 19 K 1 == 0.000501 0.115530 **** -# -0.003069 -# 0.003087 -# 19 K 9 -0.003254 0.000355 -0.003474 **** -# 0.003286 -0.004640 -# 0.015562 -# 20 Ca 2 == -0.000571 0.082232 * -# 0.003010 -# -0.001955 -# 20 Ca 10 -0.003306 0.000326 -0.005093 * -# 0.003269 -0.011138 -# 21 Sc 3 == -0.000770 0.050705 * -# -0.000400 -0.003016 -# 0.006379 -# 21 Sc 11 -0.010901 0.001566 -0.005038 * -# 0.006424 0.000453 0.005359 -# 0.000931 -# 22 Ti 4 == -0.000651 0.035310 * -# -0.000355 -0.003024 -# -0.000865 -# 22 Ti 12 -0.009783 0.001321 -0.003647 * -# 0.004874 0.000454 0.018281 -# 0.002126 -# 23 V 5 == -0.000423 0.016143 * -# -0.000337 -0.002998 -# 0.001374 -# 23 V 13 -0.007824 0.001171 -0.003655 * -# 0.005039 0.000461 0.027741 -# 0.003242 -# 24 Cr 6 == -0.000421 0.000405 * -# -0.000344 -0.002958 -# 0.008972 -# 24 Cr 14 -0.008696 0.001635 -0.001580 * -# 0.006117 0.000577 0.080506 -# 0.004643 -# 25 Mn 7 == -0.000384 0.019516 * -# -0.000312 -0.002956 -# -0.005344 -# 25 Mn 15 -0.004441 0.000711 -0.002985 * -# 0.003491 0.000387 0.048117 -# 0.002831 -# 26 Fe 8 == -0.000365 0.010458 * -# -0.000314 -0.006700 -# -0.002440 -# 26 Fe 16 -0.004467 0.000659 -0.002115 * -# 0.003453 0.000375 0.013160 -# 0.002255 -# 27 Co 9 == -0.000431 0.014951 * -# -0.000350 -0.002976 -# -0.005607 -# 27 Co 17 -0.005075 0.000799 -0.002984 * -# 0.003660 0.000388 0.021670 -# 0.002823 -# 28 Ni 10 == -0.000386 0.010200 * -# -0.000326 -0.003003 -# -0.002721 -# 28 Ni 18 -0.004817 0.000687 -0.002875 * -# 0.003627 0.000386 0.005679 -# 0.003058 -# 29 Cu 1 == -0.000408 0.039452 * -# -0.000369 -# -0.004053 -# 29 Cu 11 == -0.000333 -0.002797 * -# -0.000312 -0.001890 -# 0.005998 -# 29 Cu 19 -0.005049 0.000697 -0.001574 * -# 0.003440 0.000378 -0.000029 -# 0.002485 -# 30 Zn 2 == -0.000299 0.024978 * -# 0.003236 -# 0.002776 -# 30 Zn 12 == -0.000337 -0.002500 * -# -0.000311 -0.002848 -# 0.004639 -# 30 Zn 20 -0.004627 0.000785 -0.001300 * -# 0.003367 0.000414 0.030802 -# 0.001983 -# 31 Ga 3 == 0.000314 -0.000220 * -# 0.000343 0.000732 -# -0.000902 -# 31 Ga 13 0.002940 -0.000300 -0.002457 * -# -0.000148 -0.001596 -# 0.007150 -# 31 Ga 21 0.003816 -0.000485 0.000018 * -# 0.003299 -0.000584 0.002971 -# 0.004321 -# 32 Ge 4 == 0.000045 -0.000358 * -# -0.000303 -0.001237 -# -0.000438 -# 32 Ge 14 0.004630 0.000428 -0.008268 * -# 0.000610 -0.014387 -# 0.036503 -# 32 Ge 22 0.004886 -0.000581 -0.005781 * -# 0.003596 -0.001501 0.000383 -# 0.014810 -# 33 As 5 == 0.000293 -0.006977 * -# -0.000309 -0.002733 -# -0.000498 -# 33 As 15 0.004494 0.000460 -0.005654 * -# 0.001220 -0.019893 -# 0.073982 -# 33 As 23 -0.003805 0.000477 -0.019286 * -# 0.004557 0.001024 -0.001197 -# 0.029113 -# 34 Se 6 == 0.000299 -0.008583 * -# -0.000237 -0.001572 -# -0.000188 -# 34 Se 16 0.004201 0.000405 -0.018541 * -# 0.001093 -0.035719 -# 0.163287 -# 34 Se 24 -0.003990 0.000472 -0.032335 * -# -0.004310 0.001383 -0.001306 -# 0.052048 -# 35 Br 7 == 0.000296 -0.014704 * -# -0.000285 -0.001571 -# 0.000031 -# 35 Br 17 0.004587 0.000521 -0.025078 * -# 0.001762 -0.032280 -# 0.217335 -# 35 Br 25 -0.004438 0.000545 -0.075369 * -# -0.005354 0.001853 -0.001142 -# 0.068410 -# 36 Kr 8 == 0.000301 -0.018850 * -# 0.000310 -0.001686 -# 0.000099 -# 36 Kr 18 0.003800 0.000433 -0.068878 * -# 0.001300 -0.023474 -# 0.210639 -# 36 Kr 26 -0.004173 0.000364 -0.028006 * -# 0.003153 0.000620 -0.009789 -# 0.131931 -# 37 Rb 1 == -0.000491 0.035420 -# -0.002601 -# -0.002358 -# 37 Rb 9 -0.003762 0.000399 -0.000153 -# 0.003816 0.001197 -# 0.003001 -# 38 Sr 2 == -0.000458 0.058341 -# 0.070143 -# -0.005653 -# 38 Sr 10 -0.003673 0.000363 -0.001660 -# 0.003178 0.003601 -# 0.003104 -# 39 Y 3 == -0.000541 -0.048525 -# -0.000316 -0.003651 -# 0.036877 -# 39 Y 11 -0.007858 0.000980 -0.000823 -# 0.007057 0.000460 -0.002679 -# 0.010349 -# 40 Zr 4 == -0.000695 -0.097256 -# -0.000478 -0.011513 -# 0.019317 -# 40 Zr 12 -0.012723 0.001627 0.001991 -# 0.010530 0.000608 0.006404 -# 0.008350 -# 41 Nb 5 == -0.000391 0.035107 -# -0.000370 -0.002972 -# -0.001340 -# 41 Nb 13 -0.004924 0.000770 -0.004191 -# 0.003758 0.000470 0.030110 -# 0.005568 -# 42 Mo 6 == -0.000378 0.039038 -# -0.000375 -0.003003 -# 0.001241 -# 42 Mo 14 -0.004149 0.000499 -0.003735 -# 0.003870 0.000400 0.020843 -# 0.004364 -# 43 Tc 7 == -0.000313 0.003585 -# -0.000308 -0.003106 -# 0.019643 -# 43 Tc 15 -0.003974 0.000495 -0.001338 -# 0.000902 0.000367 0.025610 -# 0.005681 -# 44 Ru 8 == 0.000107 -0.007761 -# -0.000304 0.003096 -# 0.007181 -# 44 Ru 16 0.001063 -0.000430 0.009999 -# -0.004450 -0.000421 -0.043907 -# -0.004733 -# 45 Rh 9 == -0.000313 0.002531 -# -0.000332 -0.007107 -# 0.003854 -# 45 Rh 17 -0.003993 0.000589 0.001804 -# 0.003134 0.000442 0.043397 -# 0.005328 -# 46 Pd 10 == -0.000316 0.002686 -# -0.000310 0.000236 -# 0.003427 -# 46 Pd 18 -0.004035 0.000470 0.000908 -# 0.003087 0.000344 0.023966 -# 0.005120 -# 47 Ag 1 == 0.000560 -0.015623 -# -0.004473 -# -0.013049 -# 47 Ag 11 == -0.000325 -0.004436 -# -0.000314 -0.004481 -# 0.004528 -# 47 Ag 19 -0.004567 0.000641 -0.003427 -# 0.003385 0.000396 0.046455 -# 0.008068 -# 48 Cd 2 == -0.000296 0.017190 -# -0.002946 -# 0.003086 -# 48 Cd 12 == -0.000122 -0.002051 -# -0.000297 -0.001804 -# 0.005154 -# 48 Cd 20 0.003797 -0.000445 0.000283 -# -0.002902 -0.000388 -0.024255 -# 0.007608 -# 49 In 3 == 0.000315 -0.001386 -# 0.000316 -0.000170 -# 0.003007 -# 49 In 13 -0.003081 -0.000299 -0.003080 -# 0.000258 -0.002004 -# 0.007985 -# 49 In 21 0.003844 -0.000364 -0.003280 -# -0.002960 -0.000421 -0.000511 -# -0.005653 0.022027 -# 50 Sn 4 == -0.000171 -0.000723 -# -0.000288 -0.000260 -# -0.000229 -# 50 Sn 14 0.006498 0.000455 -0.020817 -# 0.000808 -0.026599 -# 0.060581 -# 50 Sn 22 -0.004274 0.000478 -0.007736 -# -0.003204 0.000764 -0.003462 -# 0.006714 0.045603 -# 51 Sb 5 == 0.000293 -0.004620 -# -0.000224 -0.001279 -# -0.000255 -# 51 Sb 15 0.006683 0.000495 -0.036985 -# 0.001199 -0.045805 -# 0.154033 -# 51 Sb 23 -0.004684 0.000498 -0.015049 -# -0.003661 0.001078 -0.005075 -# 0.006169 0.080246 -# 52 Te 6 == 0.000263 -0.008917 -# -0.000053 -0.001560 -# 0.000097 -# 52 Te 16 0.006262 0.000513 -0.055997 -# 0.001533 -0.057424 -# 0.274213 -# 52 Te 24 0.003690 0.000436 -0.021533 -# -0.004228 0.001183 -0.007893 -# 0.004626 0.130582 -# 53 I 7 == 0.000298 -0.012467 -# 0.000160 -0.002391 -# 0.000201 -# 53 I 17 0.005953 0.000339 -0.086045 -# 0.001412 -0.054973 -# 0.366772 -# 53 I 25 -0.004986 0.000481 -0.029370 -# -0.006581 0.001548 -0.009501 -# 0.005045 0.180267 -# 54 Xe 8 == 0.000285 -0.019040 -# 0.000308 -0.003177 -# -0.000266 -# 54 Xe 18 0.003305 -0.000391 -0.117201 -# -0.000623 -0.053039 -# 0.468246 -# 54 Xe 26 -0.004720 0.000551 -0.045338 -# -0.009713 0.002434 -0.008694 -# 0.005064 0.230184 -# 55 Cs 1 == -0.000559 0.038212 -# 0.296896 -# -0.000603 -# 55 Cs 9 -0.006144 -0.000603 0.001025 -# 0.004176 0.004149 -# 0.003021 -# 56 Ba 2 == -0.000328 0.002321 -# -0.044062 -# -0.001187 -# 56 Ba 10 -0.003844 0.000382 -0.003215 -# 0.003469 0.009349 -# 0.003326 -# 57 La 3 NA -# 57 La 11 -0.004074 0.000430 -0.006063 -# 0.003935 0.000328 0.030655 -# 0.000358 -# 0.002292 -# 57 La 29 NA -# 58 Ce 4 NA -# 58 Ce 12 0.006572 -0.000986 -0.005229 -# -0.007443 -0.000436 -0.029336 -# -0.001848 -# 0.011924 -# 58 Ce 30 0.002963 -0.002831 -0.001768 -# 0.027773 -0.000804 0.006298 -# -0.003617 -0.000162 0.004347 -# -0.004559 0.016534 -# 0.005064 -# -# 59 Pr 5 NA -# 59 Pr 13 -0.003252 0.000609 -0.001964 -# 0.004449 0.000313 0.017726 -# 0.000613 -# 0.003952 -# 59 Pr 31 NA -# 60 Nd 6 NA -# 60 Nd 14 0.003696 -0.000380 -0.002369 -# -0.000909 0.000282 -0.002832 -# 0.035434 -# 0.004187 -# 60 Nd 32 NA -# 61 Pm 7 NA -# 61 Pm 15 0.002243 -0.000254 -0.000822 -# 0.001190 -0.000254 -0.004214 -# -0.001996 -# 0.003560 -# 61 Pm 33 NA -# 62 Sm 8 NA -# 62 Sm 16 0.003302 -0.001286 -0.001824 -# -0.019216 -0.000372 0.001404 -# 0.018515 -# 0.004062 -# 62 Sm 34 NA -# 63 Eu 9 NA -# 63 Eu 17 0.003594 -0.000510 -0.000823 -# -0.004206 -0.000322 -0.000950 -# -0.002684 -# 0.002971 -# 63 Eu 35 NA -# 64 Gd 10 NA -# 64 Gd 18 -0.004137 0.000725 -0.000286 -# 0.005552 0.000467 -0.011164 -# -0.000684 -# 0.003311 -# 64 Gd 36 NA -# 65 Tb 11 NA -# 65 Tb 19 -0.000391 -0.000144 0.000221 -# 0.002977 0.000243 -0.003494 -# -0.002214 -# 0.002011 -# 65 Tb 37 NA -# 66 Dy 12 NA -# 66 Dy 20 0.003924 -0.000584 -0.000606 -# -0.005329 -0.000327 -0.003042 -# 0.000885 -# 0.002499 -# 66 Dy 38 NA -# 67 Ho 13 NA -# 67 Ho 21 0.003097 -0.000361 -0.000537 -# -0.003662 -0.000304 0.006605 -# -0.003477 -# 0.001969 -# 67 Ho 39 NA -# 68 Er 14 NA -# 68 Er 22 0.003368 -0.000491 -0.000562 -# -0.004974 -0.000301 0.002238 -# -0.000709 -# 0.002021 -# 68 Er 40 NA -# 69 Tm 15 NA -# 69 Tm 23 0.003916 -0.000883 -0.001627 -# -0.008194 -0.000373 -0.013357 -# -0.008277 -# 0.002625 -# 69 Tm 41 NA -# 70 Yb 16 NA -# 70 Yb 24 -0.003757 0.000872 -0.000721 -# 0.008528 0.000336 -0.001946 -# 0.009849 -# 0.001452 -# 70 Yb 42 NA -# 71 Lu 17 NA -# 71 Lu 25 0.004166 -0.000660 0.000392 -# -0.004972 -0.000499 -0.007655 -# 0.000664 -# 0.001040 -# 71 Lu 43 NA -# 72 Hf 4 NA -# 72 Hf 12 0.003574 -0.000471 0.003477 -# -0.003441 -0.000412 -0.016515 -# -0.000227 -# -0.007561 -# 73 Ta 5 == -0.000601 0.019197 -# -0.000471 -0.003251 -# 0.002878 -# -0.028969 -# 73 Ta 13 0.005680 -0.001299 -0.000395 -# -0.005547 -0.000822 0.002281 -# -0.000068 -# -0.003711 -# 74 W 6 == 0.000324 -0.000619 -# -0.000319 0.002962 -# 0.012539 -# 0.008553 -# 74 W 14 0.004132 -0.000620 0.000020 -# -0.003152 -0.000525 -0.003665 -# -0.000733 -# -0.003266 -# 75 Re 7 == -0.000431 0.020416 -# -0.000375 -0.037628 -# 0.002366 -# -0.008777 -# 75 Re 15 0.004577 -0.000706 -0.000018 -# -0.003949 -0.000583 -0.008407 -# -0.001029 -# -0.002482 -# 76 Os 8 == -0.000389 0.014315 -# -0.000349 -0.030280 -# 0.001110 -# 0.002051 -# 76 Os 16 0.004275 -0.000524 0.000132 -# -0.003649 -0.000450 -0.006305 -# -0.001272 -# -0.002290 -# 77 Ir 9 == -0.000321 0.011175 -# -0.000308 -0.003001 -# 0.003640 -# -0.002230 -# 77 Ir 17 0.003310 -0.000375 0.000193 -# -0.003092 -0.000362 -0.018359 -# -0.001725 -# -0.002626 -# 78 Pt 10 == -0.000354 0.008314 -# -0.000377 -0.040502 -# 0.001710 -# -0.004397 -# 78 Pt 18 0.001910 -0.000307 -0.000859 -# -0.002500 -0.000311 -0.008798 -# 0.001406 -# 0.000830 -# 79 Au 1 == -0.000377 0.205093 -# -0.002909 -# -0.046688 -# 0.142201 -# 79 Au 11 == -0.000312 0.007222 -# -0.000307 0.002827 -# 0.002562 -# -0.000589 -# 79 Au 19 0.004710 -0.000499 -0.000547 -# -0.002763 -0.000421 -0.042408 -# 0.001579 -# -0.000201 -# 80 Hg 2 == -0.000330 0.085887 -# -0.002334 -# 0.003287 -# 0.059302 -# 80 Hg 12 == -0.000330 -0.001932 -# -0.000320 -0.000152 -# 0.004536 -# 0.002584 -# 80 Hg 20 0.003732 -0.000468 0.003885 -# 0.003964 -0.000379 -0.085035 -# -0.001557 -# -0.009146 -# 81 Tl 3 == -0.000312 0.027552 -# -0.000334 0.032291 -# -0.002982 -# 0.009464 -# 81 Tl 13 -0.003148 0.000100 -0.002438 -# 0.000302 -0.005882 -# 0.009288 -# 0.005360 -# 81 Tl 21 0.003965 -0.000454 -0.001196 -# 0.001813 -0.000448 -0.001131 -# -0.010391 0.009579 -# -0.000392 -# 82 Pb 4 == -0.000321 0.009541 -# -0.000445 0.030007 -# -0.031446 -# -0.011825 -# 82 Pb 14 -0.003532 -0.000305 -0.003911 -# -0.000327 -0.002726 -# 0.010922 -# 0.006764 -# 82 Pb 22 -0.003351 0.000391 -0.004650 -# -0.003307 0.000598 -0.011131 -# 0.007247 0.030224 -# 0.008295 -# 83 Bi 5 == -0.000340 0.004758 -# -0.000471 0.015282 -# -0.061911 -# -0.004838 -# 83 Bi 15 0.006094 0.000466 -0.004239 -# 0.000702 -0.005257 -# 0.018459 -# 0.011932 -# 83 Bi 23 0.003381 0.000339 -0.006890 -# -0.001311 0.000457 -0.021222 -# 0.003877 0.071387 -# 0.028060 -# 84 Po 6 == 0.000330 0.015146 -# 0.000535 -0.013089 -# 0.002954 -# 0.024142 -# 84 Po 16 0.003739 0.000316 -0.002441 -# 0.000526 -0.017029 -# 0.056299 -# 0.030762 -# 84 Po 24 0.004617 -0.000345 -0.014258 -# 0.001384 0.000396 -0.030976 -# -0.003386 0.125979 -# 0.052873 -# 85 At 7 == 0.000303 0.006074 -# 0.000340 -0.003108 -# 0.004654 -# 0.030570 -# 85 At 17 0.003967 0.000328 -0.006574 -# 0.000683 -0.019807 -# 0.103636 -# 0.045350 -# 85 At 25 0.003529 0.000223 -0.016768 -# -0.006389 0.001553 -0.040748 -# 0.005507 0.213387 -# 0.086837 -# 86 Rn 8 == 0.000310 0.005972 -# 0.000358 -0.003796 -# 0.007698 -# 0.034752 -# 86 Rn 18 0.003827 0.000360 0.013156 -# 0.000733 -0.033394 -# 0.200357 -# 0.072574 -# 86 Rn 26 0.004974 0.000232 -0.015765 -# -0.006224 0.001247 -0.058304 -# 0.001200 0.350505 -# 0.133822 -# -######################################################################################## -H GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.20059317301776 2 -4.17806832477260 0.72440924243368 - 0 - -He GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.20022404942891 2 -9.12178553908842 1.70270770000000 - 0 - -Li GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.76670177870108 2 -1.90296655278366 0.34217351327808 - 2 - 0.66601257185493 1 1.73677711010090 - 1.08507379195620 1 -0.01539384864460 - -Li GTH-PBE-q3 GTH-GGA-q3 - 3 0 0 0 - 0.39974689389843 4 -14.08569603396104 9.62527816589569 -1.78397425699384 0.08536639361994 - 0 - -Be GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.73814227485959 2 -2.58105277727435 0.36778122185676 - 2 - 0.52787019040905 1 3.05281309477106 - 0.65423128270096 1 0.09529367235766 - -Be GTH-PBE-q4 GTH-GGA-q4 - 4 0 0 0 - 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 - 0 - -B GTH-PBE-q3 GTH-GGA-q3 - 2 1 0 0 - 0.41933997587890 2 -5.86191229508319 0.90121832386465 - 1 - 0.37142700710605 1 6.29549660750693 - -C GTH-PBE-q4 GTH-GGA-q4 - 2 2 0 0 - 0.33855479630051 2 -8.80455195420776 1.33837678314185 - 1 - 0.30260967537284 1 9.62286249628669 - -N GTH-PBE-q5 GTH-GGA-q5 - 2 3 0 0 - 0.28382600053810 2 -12.41517350030142 1.86813618209744 - 1 - 0.25541754972811 1 13.63124869974610 - -O GTH-PBE-q6 GTH-GGA-q6 - 2 4 0 0 - 0.24446328480160 2 -16.67548222363837 2.48908598241780 - 1 - 0.22097110943471 1 18.33446866406285 - -F GTH-PBE-q7 GTH-GGA-q7 - 2 5 0 0 - 0.21479316936968 2 -21.58300901453493 3.20216220386167 - 1 - 0.19468879402416 1 23.74521662930821 - -Ne GTH-PBE-q8 GTH-GGA-q8 - 2 6 0 0 - 0.19013599957922 2 -27.11394809602904 4.36380616652624 - 2 - 0.17606810618356 2 28.17757050106910 0.83365740579601 - -1.07616503335814 - 0.19546571702831 1 -0.23610573844687 - -Na GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.87948364241558 1 -1.16444467445039 - 2 - 0.67053579706433 2 1.86827773481150 -0.22540116228205 - 0.63725384210554 - 0.86099184094473 1 0.61384869795326 - -Na GTH-PBE-q9 GTH-GGA-q9 - 3 6 0 0 - 0.23296140238087 2 0.43081460447765 -0.17323684620337 - 2 - 0.13516234623340 1 34.49180830194931 - 0.13741951518736 1 -14.19565216137256 - -Mg GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.59977148569510 1 -2.41739276569489 - 2 - 0.59524672582273 2 3.46450483750071 -0.80186245274095 - 1.01297251625241 - 0.70813457640161 1 0.82842564940260 - -Mg GTH-PBE-q10 GTH-GGA-q10 - 4 6 0 0 - 0.19268680878649 2 -20.56735568413243 3.01468273390367 - 2 - 0.14143376289344 1 41.04421929517378 - 0.10299829256128 1 -9.98068177850598 - -Al GTH-PBE-q3 GTH-GGA-q3 - 2 1 0 0 - 0.45000971106835 1 -7.55644997237063 - 2 - 0.48744057136206 2 6.96008533256047 -1.88883535944668 - 2.43848344694845 - 0.56227366274780 1 1.86536320212543 - -Si GTH-PBE-q4 GTH-GGA-q4 - 2 2 0 0 - 0.43998262317118 1 -6.26927043053227 - 2 - 0.43563454498612 2 8.95185227086162 -2.70627090617658 - 3.49378652994003 - 0.49795764581723 1 2.43127675905050 - -P GTH-PBE-q5 GTH-GGA-q5 - 2 3 0 0 - 0.43012669649143 1 -5.86287518298666 - 2 - 0.39637888452875 2 11.00906770730470 -3.47035684155994 - 4.48022986756746 - 0.44829365978602 1 3.05605781307263 - -S GTH-PBE-q6 GTH-GGA-q6 - 2 4 0 0 - 0.42011499303898 1 -5.97478038621959 - 2 - 0.36482480920276 2 13.14466044740433 -4.24182995427252 - 5.47617796846414 - 0.40947908948436 1 3.70086987060604 - -Cl GTH-PBE-q7 GTH-GGA-q7 - 2 5 0 0 - 0.41014709847563 1 -6.37852110217338 - 2 - 0.33955269964986 2 15.21928658839746 -4.93452228977013 - 6.37068300920447 - 0.37848905310802 1 4.33859776816808 - -Ar GTH-PBE-q8 GTH-GGA-q8 - 2 6 0 0 - 0.40003082668805 1 -7.08796199095755 - 2 - 0.31882882990174 2 17.25258480082010 -5.58549698978039 - 7.21031819907047 - 0.35335630753415 1 4.97482100660240 - -K GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.88722884833470 1 0.08373423591225 - 3 - 0.94971038525934 3 0.98879700511619 -0.13629828078028 -0.08734580737815 - 0.37778539009613 0.16924238773675 - -0.24335085663540 - 1.06916971969736 2 0.59090469523362 0.00493894963263 - 0.05388072940928 - 0.70763615084682 1 -1.55304192758320 - -K GTH-PBE-q9 GTH-GGA-q9 - 3 6 0 0 - 0.37828551225159 2 -3.35932360613487 -1.19680769644375 - 2 - 0.30609406114341 2 17.85061720191024 -5.62264552139477 - 7.23207571392262 - 0.31654876141502 2 7.33295925178235 -2.46094539979815 - 2.90598721866541 - -Ca GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.75330462004884 1 0.02000246308592 - 3 - 0.65216038559348 3 1.39782491262943 -0.49000089408343 -0.10999857809682 - 2.25940078539554 -0.05000056552352 - 0.33008550759414 - 0.96768735856317 2 0.69989641675392 -0.12014940887741 - 0.21760396969090 - 0.53033437839286 1 -2.91998813835762 - -Ca GTH-PBE-q10 GTH-GGA-q10 - 4 6 0 0 - 0.36437441662623 2 -4.21549111690665 -1.81216160685992 - 3 - 0.29070860607154 2 20.47963787365345 -7.12980086786955 - 9.18107384580641 - 0.32812228505592 2 5.80753306380593 -0.42876053893784 - 0.50297968844066 - 0.67983408896776 1 0.04545976473536 - -Sc GTH-PBE-q3 GTH-GGA-q3 - 2 0 1 0 - 0.77912755392708 1 0.00432469165328 - 3 - 0.60897869255682 3 2.16638526423116 -0.72072479891363 0.31890291565769 - 1.98055690804906 -0.88611134963174 - 1.42600811844169 - 0.87442034419543 2 0.91732520876573 -0.11845350305796 - 0.24886446154811 - 0.45270302248157 1 -3.87255394376862 - -Sc GTH-PBE-q11 GTH-GGA-q11 - 4 6 1 0 - 0.38468370724826 2 8.11021422529787 -0.53385195979165 - 3 - 0.34957207498001 2 2.50174144479574 3.02108748442901 - -3.57655528595616 - 0.24663487595765 2 -2.65589463341298 7.99214104195327 - -9.47619020823247 - 0.25330865162908 1 -8.16623763981319 - -Ti GTH-PBE-q4 GTH-GGA-q4 - 2 0 2 0 - 0.72849445069575 0 - 3 - 0.53876219749444 3 1.79427386645362 -0.58036244719163 0.86213743651012 - 1.64506524494836 -2.31298147811530 - 3.71228196294835 - 0.78078513892929 2 0.99713629932609 -0.04672827160028 - 0.32080049030590 - 0.40814178518960 1 -4.75486526231710 - -Ti GTH-PBE-q12 GTH-GGA-q12 - 4 6 2 0 - 0.38097286357879 2 8.68659831152899 -0.68774118621651 - 3 - 0.32537371252881 2 2.47579655275489 3.69297477008464 - -4.47929414987791 - 0.25088595622319 2 -4.62011226709455 8.87087644821252 - -10.49595666492710 - 0.24351373245092 1 -9.41083076269157 - -V GTH-PBE-q5 GTH-GGA-q5 - 2 0 3 0 - 0.69525124189744 0 - 3 - 0.52418731298007 3 2.17609502873216 -0.73573925722926 0.73159193678421 - 1.91547484231068 -1.93302663938479 - 3.09738075573768 - 0.75712756765275 2 1.10636980705172 -0.13626875002972 - 0.33272695852734 - 0.37308269321880 1 -5.83186449664165 - -V GTH-PBE-q13 GTH-GGA-q13 - 4 6 3 0 - 0.37641872504943 2 7.47748881401041 -0.35387469725804 - 3 - 0.31505477601889 2 1.84650553894107 4.72569292609974 - -5.76080373467499 - 0.25541695900759 2 -5.96409544523639 9.35863892152170 - -11.05915081773653 - 0.24209171586454 1 -9.49854318810419 - -Cr GTH-PBE-q6 GTH-GGA-q6 - 2 0 4 0 - 0.63771829092812 0 - 3 - 0.50537323427688 3 2.10965107631946 -0.87519311034307 0.72676470347484 - 2.09720927614102 -1.85216954950645 - 3.04994899970671 - 0.72658081117929 2 1.15217309501127 -0.10303070503729 - 0.29087738509729 - 0.34788934398077 1 -6.61655108472874 - -Cr GTH-PBE-q14 GTH-GGA-q14 - 4 6 4 0 - 0.37584901275147 2 6.99925717667842 -0.26055150747941 - 3 - 0.29168961943181 2 1.19465381381228 6.20001019843923 - -7.69255395376077 - 0.25741418298052 2 -6.90697570384874 8.40000997113797 - -10.12120089214430 - 0.23481064955770 1 -11.01530282322664 - -Mn GTH-PBE-q7 GTH-GGA-q7 - 2 0 5 0 - 0.62851420659332 0 - 3 - 0.48235787101555 3 2.91686740228750 -0.94567027463558 0.61777123925249 - 2.67722080739756 -1.61347405645347 - 2.68148614513462 - 0.66873290549590 2 1.35307742734326 -0.10970410454644 - 0.40037832497734 - 0.32634819424635 1 -7.80544463496730 - -Mn GTH-PBE-q15 GTH-GGA-q15 - 4 6 5 0 - 0.36641590922752 2 6.13970150379342 -0.36299774012937 - 3 - 0.28640937605397 2 1.72800853849084 6.35684048598293 - -7.85279837367807 - 0.26076415374724 2 -6.46639876623956 7.98335919129245 - -9.45213821969616 - 0.22306533503374 1 -11.61725556786636 - -Fe GTH-PBE-q8 GTH-GGA-q8 - 2 0 6 0 - 0.59578850974080 1 0.16043266015033 - 3 - 0.45708850300757 3 3.28795514212277 -1.01066080718626 0.78740540871188 - 2.67805610338415 -2.03777744650135 - 3.28627319626836 - 0.63922887323798 2 1.54380725058909 -0.09985698097411 - 0.33708086116139 - 0.30621323095055 1 -9.14944579471234 - -Fe GTH-PBE-q16 GTH-GGA-q16 - 4 6 6 0 - 0.35995327161394 2 6.77089340472311 -0.19302363970878 - 3 - 0.27176718262559 2 0.57493731608079 7.91313536575066 - -10.00782096686501 - 0.25503930918596 2 -7.89264568445203 7.69707832352137 - -9.14331139080110 - 0.22321053924521 1 -12.41029471698018 - -Co GTH-PBE-q9 GTH-GGA-q9 - 2 0 7 0 - 0.57943736410949 1 0.05364026453786 - 3 - 0.44175810680900 3 4.61783993439988 -1.11916719208077 0.75294807659787 - 3.01346689732754 -1.94675569507083 - 3.10450025328115 - 0.60516629061511 2 1.89222262032973 -0.05539670262238 - 0.29461147660676 - 0.29221589799741 1 -10.16466956228796 - -Co GTH-PBE-q17 GTH-GGA-q17 - 4 6 7 0 - 0.35394391509658 2 4.79914343273141 0.49324305254081 - 3 - 0.26758094349957 2 -0.61124316998119 9.28629490076142 - -11.64931705150696 - 0.27295847106250 2 -6.84426538374141 5.68013248395456 - -6.72465867253893 - 0.22314315998922 1 -12.34819834673898 - -Ni GTH-PBE-q10 GTH-GGA-q10 - 2 0 8 0 - 0.55633475150408 1 0.06249378441123 - 3 - 0.42687168740420 3 4.14215164827567 -1.19903864204570 0.73987741484715 - 3.16883300703883 -1.90684143876025 - 3.08790374530400 - 0.58367795377589 2 1.84151768519395 -0.12064189635500 - 0.39042515168315 - 0.27829223230779 1 -11.39393621839353 - -Ni GTH-PBE-q18 GTH-GGA-q18 - 4 6 8 0 - 0.34939834379447 2 2.08510336589903 0.67020363652443 - 3 - 0.25550104120769 2 0.50560390405719 9.97022948448951 - -12.57514455312280 - 0.22820359935637 2 -11.13219934804302 12.42956606153426 - -14.78471118703100 - 0.21572227658296 1 -12.63218752117774 - -Cu GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.28485090542008 0 - 3 - 0.63531327881367 3 2.28375468923105 0.07487471304439 -0.22865813166883 - -0.32072825966471 0.62563399412009 - -1.10906726720317 - 0.91843601197723 2 -0.03339843367173 0.20062767366812 - -0.38029790710277 - 1.24671733484621 1 -0.10304407843270 - -Cu GTH-PBE-q11 GTH-GGA-q11 - 2 0 9 0 - 0.52782421276330 0 - 3 - 0.43181572668166 3 9.70218785153882 -6.47017476933493 1.93596474249715 - 11.49082962684827 -4.99861677145424 - 3.99192984029648 - 0.56225402421822 2 2.54391715302876 -0.78463413975499 - 0.92856354506234 - 0.26333080209316 1 -12.83433142086708 - -Cu GTH-PBE-q19 GTH-GGA-q19 - 3 6 10 0 - 0.34499625363794 2 0.10086388399218 1.24925310863333 - 3 - 0.25019014141848 2 0.72978836909448 10.73582137323767 - -13.85137770341810 - 0.22194906864706 2 -13.05694680536805 14.74763821671295 - -17.44758309915315 - 0.21558044787847 1 -12.45708701130146 - -Zn GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.16301201005045 1 0.00659329927906 - 3 - 0.63389457613057 3 2.04377060996084 0.07481390962286 -0.22861175630538 - -0.16680185885283 0.62560878720243 - -0.92977012552955 - 0.98812221207300 2 -0.07145965539870 0.27370265305367 - -0.33224013343900 - 1.32601004589744 1 0.01885191709808 - -Zn GTH-PBE-q12 GTH-GGA-q12 - 2 0 10 0 - 0.50916713708677 0 - 3 - 0.40068744515277 3 11.47782158815348 -8.79188703733081 3.14507900374565 - 16.45310958575381 -8.12057360393503 - 6.44596685823075 - 0.54253086895414 2 2.59796569879727 -0.59408489961756 - 0.70405472163533 - 0.25073469815384 1 -14.48477735428372 - -Zn GTH-PBE-q20 GTH-GGA-q20 - 4 6 10 0 - 0.34358706508270 2 0.56093333136770 1.23835650335747 - 3 - 0.23919228131527 2 -1.43872038767431 12.79313323867389 - -16.34534071547276 - 0.25110606950086 2 -9.72429581805999 8.07114298380265 - -9.56351985283609 - 0.20969324390486 1 -14.21148338568397 - -Ga GTH-PBE-q3 GTH-GGA-q3 - 2 1 0 0 - 0.56193621471906 0 - 3 - 0.56664782067932 3 2.24327404774109 1.03244726719470 -0.76062858677038 - -2.58074081301156 1.96393660576806 - -1.55892848765136 - 0.64723100560509 2 0.31242581148985 0.61341461218498 - -0.72590137027430 - 0.99152647252310 1 0.09376089070199 - -Ga GTH-PBE-q13 GTH-GGA-q13 - 2 1 10 0 - 0.49000018487159 0 - 3 - 0.41677483095310 3 10.48679119269639 -4.92176814704009 0.87070493953275 - 7.77018207637078 -2.24815160599927 - 1.78441528219626 - 0.56962661099353 2 1.77860037827899 0.19586036552562 - -0.23168154587648 - 0.23814730101676 1 -16.24818353736915 - -Ga GTH-PBE-q21 GTH-GGA-q21 - 4 7 10 0 - 0.34056019283947 3 0.72373730232072 1.22666214951656 -0.01693372942985 - 3 - 0.23632377329372 2 -1.09226517983196 12.79313346239985 - -16.89773879118302 - 0.24245539809036 2 -10.30317914806399 8.07114378779386 - -9.57904678972557 - 0.20947587239820 1 -14.18734973864090 - -Ge GTH-PBE-q4 GTH-GGA-q4 - 2 2 0 0 - 0.54044322442644 0 - 3 - 0.42186518805788 3 7.51023955985005 -0.58810803073412 -1.44797581748367 - -1.59588929848250 3.73865689176280 - -2.96747742430949 - 0.56759893389960 2 0.91388136790900 0.54687584132299 - -0.64703371806713 - 0.81395231895643 1 0.19717233173825 - -Ge GTH-PBE-q14 GTH-GGA-q14 - 2 2 10 0 - 0.49048763924252 0 - 3 - 0.40713550965428 3 10.43358583992597 -4.92175199524718 0.87071493967033 - 7.70995813501422 -2.24818591617218 - 1.72600081169637 - 0.56425120620557 2 1.67198754866820 0.19583418705540 - -0.28410108265662 - 0.23832594536767 1 -16.45474963370721 - -Ge GTH-PBE-q22 GTH-GGA-q22 - 4 8 10 0 - 0.32426008814903 2 0.45815258149353 1.40293912195644 - 3 - 0.23602813586074 2 -0.99057093412416 12.79313802319590 - -16.90172191656416 - 0.23222489280467 2 -10.11018144924428 8.07114482665335 - -9.68914581959051 - 0.20706705536723 1 -13.90253871206683 - -As GTH-PBE-q5 GTH-GGA-q5 - 2 3 0 0 - 0.52057915638833 0 - 3 - 0.45555065904338 3 5.52084214284863 0.03512251760777 -1.06108244081564 - -1.77117452304219 2.73970276540646 - -2.17455768115837 - 0.55466054325102 2 1.02179727399366 0.62920826977111 - -0.74448826753111 - 0.70372111944410 1 0.31479065140615 - -As GTH-PBE-q15 GTH-GGA-q15 - 2 3 10 0 - 0.48740735710011 0 - 3 - 0.39540125112426 3 10.87125338912347 -4.92176557191123 0.87070246534256 - 7.95789639426865 -2.24814571557957 - 1.51882118618092 - 0.54611379099967 2 1.73972170491421 0.19585845065541 - -0.33324932090160 - 0.23903882026575 1 -16.56192414624962 - -As GTH-PBE-q23 GTH-GGA-q23 - 4 9 10 0 - 0.31115326963830 2 0.63912347692881 1.18453942711217 - 3 - 0.23794944680316 2 -0.98333815110947 12.79313551503090 - -16.93288062203992 - 0.22162623538570 2 -10.25035665282018 8.07114368379061 - -9.57715383437246 - 0.20212902388938 1 -14.07434158424169 - -Se GTH-PBE-q6 GTH-GGA-q6 - 2 4 0 0 - 0.51043991793442 0 - 3 - 0.43245998840836 3 6.51833166554326 -0.22271636569302 -1.19612927990445 - -1.65795825623511 3.08839121879388 - -2.45131941777803 - 0.47050486240343 2 2.28125966692975 0.36533517772229 - -0.43228927118996 - 0.62563043874748 1 0.43980038866710 - -Se GTH-PBE-q16 GTH-GGA-q16 - 2 4 10 0 - 0.46229605701732 0 - 3 - 0.37567180608343 3 10.55342851253368 -4.92178626887234 0.87071797252783 - 7.66757807399746 -2.24815270720015 - 1.80814629121984 - 0.52860315436431 2 1.70239472551350 0.19585922306109 - -0.35942809828389 - 0.23672672139195 1 -16.65409474871286 - -Se GTH-PBE-q24 GTH-GGA-q24 - 4 10 10 0 - 0.30582191622846 2 0.84598147703662 1.08612104353915 - 3 - 0.23761564043305 2 -0.60244532532663 12.79313768903830 - -17.40682169593834 - 0.21161057360921 2 -10.55698696624054 8.07114303840993 - -9.69219166332010 - 0.20936858029938 1 -12.68841150277752 - -Br GTH-PBE-q7 GTH-GGA-q7 - 2 5 0 0 - 0.50043989866287 0 - 3 - 0.43803903073908 3 6.07875611887611 0.33049815877084 -1.23838211867381 - -2.44088400076125 3.19748911625184 - -2.53792839112037 - 0.45313593209634 2 2.45929974384269 0.52275298494798 - -0.61854396890017 - 0.56777130229371 1 0.55927379795671 - -Br GTH-PBE-q17 GTH-GGA-q17 - 2 5 10 0 - 0.45492025149343 0 - 3 - 0.38680615775690 3 10.38693854014457 -4.92176738823530 0.87070365629107 - 7.66786304951851 -2.24814483309535 - 1.29241125812045 - 0.51099980696354 2 1.60353242934589 0.19586004264987 - -0.38034728755126 - 0.24062384786163 1 -16.44927141362806 - -Br GTH-PBE-q25 GTH-GGA-q25 - 4 11 10 0 - 0.29921191775309 2 0.55856215921888 1.09794711402085 - 3 - 0.24463998612322 2 -0.57092801883890 12.79314051072386 - -18.25342795518480 - 0.19682124346750 2 -11.41896762253891 8.07114243396775 - -9.93461325543692 - 0.20689989579268 1 -13.32262222694512 - -Kr GTH-PBE-q8 GTH-GGA-q8 - 2 6 0 0 - 0.50029677851914 0 - 3 - 0.42164479069135 3 6.46530260080934 0.53866315340543 -1.50260304552319 - -3.13841476886350 3.87970026726119 - -3.07933983928845 - 0.43375888856227 2 2.60158915168305 0.70510980573326 - -0.83424940295799 - 0.52471354156774 1 0.63559427120043 - -Kr GTH-PBE-q18 GTH-GGA-q18 - 2 6 10 0 - 0.44283351416393 0 - 3 - 0.37498619255387 3 10.29768715135108 -4.92178158705142 0.87071670990239 - 7.68803378783273 -2.24815502179914 - 1.36612342081864 - 0.45452715282192 2 1.94864433212599 0.19585898400657 - -0.29116734051549 - 0.23920896269267 1 -16.84038164550523 - -Kr GTH-PBE-q26 GTH-GGA-q26 - 4 12 10 0 - 0.29983395786882 2 0.85639033372828 0.68050470599905 - 3 - 0.22188041674934 2 -0.64740359304452 12.79313016242415 - -17.96335149754928 - 0.33078415220877 2 -10.12901998967878 8.07114425350751 - -9.42192824220601 - 0.20276871184607 1 -14.20140779076488 - -Rb GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.63689306849364 2 3.23080049113030 -0.68242189155741 - 3 - 0.88854216274913 3 0.91707984802043 -0.34894564989212 0.03117962507730 - 0.85987125436084 -0.06145663690533 - 0.00652913983715 - 1.06996123548427 2 0.50721119108275 0.27503401647877 - 0.08738150428601 - 0.73522704475095 1 -1.40598944811752 - -Rb GTH-PBE-q9 GTH-GGA-q9 - 3 6 0 0 - 0.48617429947803 2 5.70296411330651 -0.71170209156024 - 3 - 0.28150513546306 2 21.34091101655960 -8.07865928422600 - 10.38840636928863 - 0.28490138562562 2 12.23050595592432 -12.19854525718927 - 14.41342556082242 - 0.54202635836156 1 0.34111664445815 - -Sr GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 1.01446022103462 2 0.73953130663516 0.03124335032110 - 3 - 0.82544576234338 3 1.32020194683487 -0.37365874186060 -0.07744437119347 - 0.97904263951649 0.20317080749180 - -0.27894957127387 - 1.14954108568269 2 0.42263652908224 0.01103404803975 - 0.07751856336875 - 0.75163967128643 1 -1.42056039135428 - -Sr GTH-PBE-q10 GTH-GGA-q10 - 4 6 0 0 - 0.47765168107551 2 6.82227201993620 -1.00236824791386 - 3 - 0.27304665035246 2 21.28863616643056 -7.89903409038538 - 10.13240059632678 - 0.27680021499500 2 11.70899498697911 -10.96577696002774 - 12.96957717928967 - 0.52105240777773 1 0.31142257640518 - -Y GTH-PBE-q3 GTH-GGA-q3 - 2 0 1 0 - 0.60330579986717 2 -1.12368365372296 0.15712181135359 - 3 - 0.79614458696060 3 1.53222297591655 -0.58196125995729 -0.06609031247109 - 1.33345625972222 0.15854691038783 - -0.11433726933814 - 0.92366982100853 2 0.86880041134544 -0.13389669505298 - 0.49249699651634 - 0.66916658091299 2 -1.03745615978968 0.08363380242947 - -0.10527385730875 - -Y GTH-PBE-q11 GTH-GGA-q11 - 4 6 1 0 - 0.47521249763118 3 12.16506643766797 -2.10060665355339 0.00092125791721 - 3 - 0.24381612936440 2 23.00359309238451 -8.32539402036272 - 10.41630594484528 - 0.29006447645718 2 5.87600484526030 -5.85235251565819 - 6.80606382880322 - 0.41264211296275 2 1.17831285866111 -1.31883853289000 - 1.48214304799188 - -Zr GTH-PBE-q4 GTH-GGA-q4 - 2 0 2 0 - 0.67195264503313 2 -0.66196615075389 0.07967517679525 - 3 - 0.66519265915690 3 1.35879681094882 -0.94499414517334 0.29585569638253 - 2.39647525239810 -0.76600380493834 - 1.21716684721277 - 0.87818694944985 2 1.02423406678246 -0.15074262205156 - 0.48917244195275 - 0.62829314423571 2 -1.17263353466033 -0.08924352015861 - 0.21216837108555 - -Zr GTH-PBE-q12 GTH-GGA-q12 - 4 6 2 0 - 0.47694641755903 2 7.79742523092310 -1.67709779189654 - 3 - 0.25756497421804 2 23.36396378383548 -8.57193367896036 - 10.81667532812854 - 0.28360599528353 2 8.58671920915688 -5.37735478370672 - 6.33778986620046 - 0.56758608564471 2 0.02520195025966 0.27685105730968 - -0.31987782708566 - -Nb GTH-PBE-q5 GTH-GGA-q5 - 1 0 4 0 - 0.72641918962912 2 4.14106248617274 0.00357598654458 - 3 - 0.69891996314864 2 1.90328354945872 -0.55864923741884 - 1.67173662289696 - 0.88645850657858 2 0.38131647297340 -0.24864106879715 - 0.64041079111743 - 0.51036116722418 2 -2.93084925715588 0.75587118649239 - -1.61688362539465 - -Nb GTH-PBE-q13 GTH-GGA-q13 - 3 6 4 0 - 0.46193928874717 2 26.35584454359010 -4.54235040071825 - 3 - 0.32679009798213 2 -1.16268926041311 3.27790484775008 - -4.28143271802370 - 0.40477619119613 2 -0.65418650633667 -0.90782841851359 - 1.07487290473565 - 0.42216961872906 2 1.49420794704508 -3.43004011345955 - 3.88772884167724 - -Mo GTH-PBE-q6 GTH-GGA-q6 - 1 0 5 0 - 0.70751965380139 2 8.29912376883703 0.02609392015970 - 3 - 0.68410384437725 2 2.11416206378849 -0.38826807694860 - 1.04194179113593 - 0.81789900417548 2 0.57179451058935 -0.48948763505326 - 0.89909434651727 - 0.45676908245730 2 -2.76643657366827 3.00196564323060 - -6.84595895801770 - -Mo GTH-PBE-q14 GTH-GGA-q14 - 3 6 5 0 - 0.43269124607222 2 28.60142253087497 -4.72827637244981 - 3 - 0.31953693634010 2 0.15423252170296 2.76200531525828 - -3.51903678061458 - 0.41717169738306 2 -0.19100103205484 -0.72874389681268 - 0.86195275686485 - 0.42055432980468 2 1.21684009942749 -2.68646280475183 - 3.04611542415121 - -Tc GTH-PBE-q7 GTH-GGA-q7 - 1 0 6 0 - 0.67756482171879 2 13.40090675489035 0.10065547897253 - 3 - 0.70813904970649 2 0.56640589338212 -0.16897088514484 - 0.36192875907713 - 0.75990690531598 2 0.14748908682520 -0.24580728444020 - 0.66691696069850 - 0.52027157688995 2 -6.10523157398345 -0.32714048928303 - 0.74316009397008 - -Tc GTH-PBE-q15 GTH-GGA-q15 - 3 6 6 0 - 0.43015909820329 2 27.32144872157745 -4.83991509541866 - 3 - 0.32381230162954 2 0.15116708282902 2.76199826780230 - -3.39840147460951 - 0.30009622105242 2 -0.43559990066358 -0.72790287253863 - 0.46146452973849 - 0.42000173195252 2 1.22646889610873 -2.68599886355642 - 3.08513746117121 - -Ru GTH-PBE-q8 GTH-GGA-q8 - 1 0 7 0 - 0.60000190027446 1 5.05877566801456 - 3 - 0.64475668404971 2 4.59143698427862 -1.80336607154804 - 2.33573812717903 - 0.67926469158863 2 3.27650214754184 -2.42085673333752 - 2.86478680051275 - 0.37702277205850 2 -15.45245535839625 13.58045062730738 - -15.39865009535925 - -Ru GTH-PBE-q16 GTH-GGA-q16 - 3 6 7 0 - 0.42103333336705 2 27.23483200537838 -4.85942789157841 - 3 - 0.32865938569778 2 0.12819556882447 2.76202132138830 - -3.44464195182965 - 0.29960341864535 2 -0.45316504169311 -0.72874782437081 - 0.46241955372807 - 0.42598119069196 2 1.22686384321695 -2.68645524428405 - 3.10527724821787 - -Rh GTH-PBE-q9 GTH-GGA-q9 - 1 0 8 0 - 0.61316528988742 1 4.83859490360715 - 3 - 0.61492085930806 2 5.13199189702454 -1.92978657357087 - 2.53531730212539 - 0.69634093447058 2 2.58717998283200 -1.27956597824105 - 1.51565967632924 - 0.37010737388780 2 -16.80233566289733 14.71821595241845 - -16.64656924227315 - -Rh GTH-PBE-q17 GTH-GGA-q17 - 3 6 8 0 - 0.41310123923000 2 27.36215346992317 -4.92355013331236 - 3 - 0.33312550171288 2 0.08477309995620 2.76202293277312 - -3.50835961307450 - 0.31060288275280 2 -0.27160569813357 -0.72874731821471 - 0.46585372680957 - 0.42841470584491 2 1.21630000571090 -2.68646040300926 - 3.12307488441453 - -Pd GTH-PBE-q10 GTH-GGA-q10 - 1 0 9 0 - 0.60620697692932 1 5.33241885887155 - 3 - 0.59200291135758 2 5.43801173681127 -2.06239015907294 - 2.64379021132572 - 0.66183830173192 2 2.79457399763169 -1.51016747162316 - 1.81232833284477 - 0.43848795787732 2 -3.67731386223706 -0.80738913597020 - 0.81676488093884 - -Pd GTH-PBE-q18 GTH-GGA-q18 - 2 6 10 0 - 0.41327379937304 2 25.48275194686359 -4.61692095374295 - 3 - 0.31401054173380 2 -0.10207644014681 4.38481320258847 - -5.53950406701331 - 0.42170208045672 2 -0.02380739744057 -1.07790262612868 - 1.27419042998414 - 0.44441054415015 2 1.63131004030608 -3.09360630080660 - 3.51131886794129 - -Ag GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.50884772933645 1 -0.53126023886345 - 3 - 0.86917506999526 3 0.74801841513039 0.12558074366849 -0.06394674435109 - -0.47181808189646 0.24639425835488 - -0.34942658938819 - 0.93516610403460 2 0.51381632168808 0.01594187876012 - -0.35372585465702 - 1.16632800319316 1 -0.06895972410336 - -Ag GTH-PBE-q11 GTH-GGA-q11 - 1 0 10 0 - 0.57261106306598 1 -0.09385803385303 - 3 - 0.52717234953960 3 9.59197051473697 -5.27424307477601 0.99704951215170 - 8.43011315537666 -2.57436731901903 - 2.02769689464872 - 0.62063433152651 2 3.90685516526208 -1.68549606211171 - 2.06129973086099 - 0.39996164126406 2 -2.69173032638784 -0.43354834309660 - 0.39191108950052 - -Ag GTH-PBE-q19 GTH-GGA-q19 - 3 6 10 0 - 0.41063517147864 3 24.45695815826535 -4.05396300612107 -0.14256607373783 - 3 - 0.30953940588435 2 0.59751942915563 4.28491060455450 - -5.54832982110327 - 0.41842517991483 2 -0.19048469481842 -0.61441831484909 - 0.71191258307148 - 0.45650210316138 2 1.74632837369010 -3.09368808411932 - 3.58199122475997 - -Cd GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.64093023883694 1 -0.31751076470940 - 3 - 0.82876270367481 3 1.21319009299125 0.12565474411281 -0.06401131108604 - -0.42158990856548 0.24644053195073 - -0.34824113179812 - 0.95659309173341 2 0.44864449111561 0.22067827346909 - -0.46016964993141 - 1.17421146097597 1 0.10526060260470 - -Cd GTH-PBE-q12 GTH-GGA-q12 - 2 0 10 0 - 0.55000014916168 1 3.63437384912810 - 3 - 0.49128675036894 3 10.16654350470183 -6.50695434902271 1.80457628739379 - 11.33578922824891 -4.65939709281301 - 3.69827946048494 - 0.59971049963034 2 4.01376053784337 -1.88394182894611 - 2.22909552480761 - 0.37787244052321 2 -6.13702290143847 1.53571057086857 - -1.74131925421731 - -Cd GTH-PBE-q20 GTH-GGA-q20 - 4 6 10 0 - 0.40075557811931 3 23.98222918348076 -4.19516831190092 0.00090956956100 - 3 - 0.32288091236491 2 0.75279445384681 4.28491019887773 - -5.77391164670396 - 0.40865422778661 2 -0.19422804072575 -0.61441735618862 - 0.65274423020079 - 0.45560804396715 2 1.75138748768744 -3.09368793134230 - 3.50831229230002 - -In GTH-PBE-q3 GTH-GGA-q3 - 2 1 0 0 - 0.60961243200104 1 5.14227227954371 - 3 - 0.68425634832111 3 0.56242036705975 0.99900267728503 -0.48094072553461 - -2.07202547430190 1.24178182590083 - -0.98562575212269 - 0.76176138769862 2 0.10577721864609 0.42328557626182 - -0.50097734216079 - 1.15172866322380 1 0.11436112400527 - -In GTH-PBE-q13 GTH-GGA-q13 - 2 1 10 0 - 0.52993354955541 1 3.32488065782955 - 3 - 0.47949939313569 3 11.16240272580300 -6.57350900749623 1.50686364061574 - 10.93795866406970 -3.89070374273433 - 3.08815175143900 - 0.56993704255735 2 4.70112873862856 -2.21706225946605 - 2.62400751172658 - 0.37706850008770 2 -4.00228599062278 -0.84012847449648 - 0.95261161779647 - -In GTH-PBE-q21 GTH-GGA-q21 - 4 7 10 0 - 0.39618094949916 3 24.12916240883844 -4.27742952611917 -0.06847744668180 - 3 - 0.31944946499825 2 0.69080093529881 4.28491170705018 - -5.73638816884464 - 0.39748262110127 2 -0.16325670394477 -0.61441751335020 - 0.65695734396749 - 0.45470078182874 2 1.75102591158690 -3.09368865011031 - 3.55965460909847 - -Sn GTH-PBE-q4 GTH-GGA-q4 - 2 2 0 0 - 0.60500000000003 1 6.27442191905600 - 3 - 0.56643732000000 3 1.57164411773465 1.47004117833081 -1.17857665077102 - -3.81477012999935 3.04307192999850 - -2.41536346999667 - 0.64205896910888 2 0.52689769000000 0.40325781074377 - -0.47714106999951 - 0.99094149595510 1 0.19914139000045 - -Sn GTH-PBE-q14 GTH-GGA-q14 - 2 2 10 0 - 0.51502107708476 1 3.16670648165947 - 3 - 0.47772368651705 3 11.00421227767944 -6.57350689046123 1.50686436284660 - 10.72002381055840 -3.89070823290583 - 3.01437531961040 - 0.55859231915375 2 4.63978965857727 -2.21706832399865 - 2.57356613175348 - 0.37304414840032 2 -3.91810285452784 -0.84012793335581 - 0.95326188834208 - -Sn GTH-PBE-q22 GTH-GGA-q22 - 4 8 10 0 - 0.39149723398915 3 24.08309675776378 -4.55330180950720 -0.08561602975625 - 3 - 0.31964947423292 2 0.70666194302869 4.28491004849059 - -5.74532867948864 - 0.38542059707297 2 -0.13621592074297 -0.61441715308060 - 0.66342208232371 - 0.45367156713481 2 1.75377326538359 -3.09368801902467 - 3.58774275085343 - -Sb GTH-PBE-q5 GTH-GGA-q5 - 2 3 0 0 - 0.58999979470812 1 7.93902140221844 - 3 - 0.55613638191086 3 1.43085258971511 1.26142607952191 -0.92323354402344 - -3.13013426699289 2.38377814897866 - -1.89206627373718 - 0.62283165585799 2 0.56147246674331 0.30484495316684 - -0.36070008513226 - 0.88948669176976 1 0.27086902636039 - -Sb GTH-PBE-q15 GTH-GGA-q15 - 2 3 10 0 - 0.50105990573830 1 3.38639852426743 - 3 - 0.47521840765032 3 11.19253484122695 -6.57350322380765 1.50686339282902 - 10.70034915728365 -3.89070937716313 - 2.83727579315094 - 0.53971785487079 2 4.66098042758325 -2.21706755096867 - 2.58544306211700 - 0.37635769461183 2 -3.79372158661149 -0.84012857159923 - 0.95119868193459 - -Sb GTH-PBE-q23 GTH-GGA-q23 - 4 9 10 0 - 0.38550183512675 3 24.08740696291700 -4.50430538477145 -0.14955532413741 - 3 - 0.32445790668912 2 0.65442051961136 4.28491200272685 - -5.81407209766335 - 0.38236407682531 2 -0.16702894694908 -0.61441768971862 - 0.71727144410281 - 0.44875824477378 2 1.76881450253706 -3.09368862576718 - 3.57329322831823 - -Te GTH-PBE-q6 GTH-GGA-q6 - 2 4 0 0 - 0.57499960827078 1 8.72368706012866 - 3 - 0.57492341611401 3 1.40181563132861 0.97877816269170 -0.48630683205186 - -2.05456930974358 1.25563630639667 - -0.99662898245875 - 0.58988946210054 2 0.76479340065912 0.32398561529281 - -0.38334828055411 - 0.81339084269600 1 0.34486817810557 - -Te GTH-PBE-q16 GTH-GGA-q16 - 2 4 10 0 - 0.50002760864247 1 3.77088955967699 - 3 - 0.47037849645565 3 11.00838142929151 -6.57351685804866 1.50687055464522 - 10.69363612733004 -3.89070860864174 - 2.67189462259441 - 0.51929266661508 2 4.57799170460327 -2.21706675404359 - 2.59620198139812 - 0.38239304915294 2 -3.78459972596923 -0.84012761454724 - 0.81048712649009 - -Te GTH-PBE-q24 GTH-GGA-q24 - 4 10 10 0 - 0.38373986206666 3 23.94006003724759 -4.29377696571401 -0.34104443072761 - 3 - 0.32259236318803 2 0.74630685978462 4.28491323717400 - -5.88760470623309 - 0.34168624551925 2 -0.22902119187127 -0.61441712312379 - 0.67189864180243 - 0.45435015159762 2 1.76534473040166 -3.09368786458657 - 3.66918067002780 - -I GTH-PBE-q7 GTH-GGA-q7 - 2 5 0 0 - 0.56000025678691 1 8.21775094026508 - 3 - 0.53192887671737 3 2.30815100943733 1.00390943945418 -0.95915634381460 - -2.85562978479759 2.47652990794884 - -1.96583009396094 - 0.58918228402629 2 0.90648148475635 0.42507077708561 - -0.50295137419776 - 0.73972340009943 1 0.47919828636837 - -I GTH-PBE-q17 GTH-GGA-q17 - 2 5 10 0 - 0.49536553190951 1 4.50410000007396 - 3 - 0.46526297433160 3 10.91209809969239 -6.57351065013269 1.50686731737163 - 10.67400905952577 -3.89071140768355 - 2.58810575775331 - 0.49484434130935 2 4.59220278913208 -2.21706498311478 - 2.69618974038655 - 0.38939930627983 2 -3.61574427583443 -0.84012784961321 - 0.57147893662092 - -I GTH-PBE-q25 GTH-GGA-q25 - 4 11 10 0 - 0.38225411397406 3 23.80337746876152 -4.40613368178570 -0.50386637588316 - 3 - 0.32259703612659 2 0.96832566344601 4.28491388947903 - -5.98196612847151 - 0.31565751994671 2 -0.24652860631174 -0.61441711855554 - 0.67320784372808 - 0.44657907440947 2 1.77815569310564 -3.09368664691415 - 3.71470732389363 - -Xe GTH-PBE-q8 GTH-GGA-q8 - 2 6 0 0 - 0.55999978977226 1 8.04654021234313 - 3 - 0.53049437237455 3 2.23338415986291 1.20035962244853 -0.99850057340096 - -3.17371586582808 2.57811034253054 - -2.04631376349586 - 0.58177413879504 2 0.79697870334835 0.59123278015708 - -0.69955679708249 - 0.68554488502027 1 0.56019287733350 - -Xe GTH-PBE-q18 GTH-GGA-q18 - 2 6 10 0 - 0.49450743501571 1 5.07759716247842 - 3 - 0.45915206416588 3 10.81937112076561 -6.57000018193811 1.50999981336087 - 10.58100428092909 -3.88999951521658 - 2.53025027022644 - 0.47713529480799 2 4.59165673261083 -2.21999968147230 - 2.68060582548827 - 0.40535397280838 2 -3.42328039140821 -0.83999995497217 - 0.38877550252423 - -Xe GTH-PBE-q26 GTH-GGA-q26 - 4 12 10 0 - 0.38043843401557 3 23.97989356523064 -4.68250215872306 -0.59078821809440 - 3 - 0.32972539015456 2 1.06541303430302 4.28491358881092 - -6.23622366115256 - 0.31027975140113 2 -0.28521935246658 -0.61441672930438 - 0.66172271920281 - 0.44702472103403 2 1.78528373607685 -3.09368746050493 - 3.72338659401610 - -Cs GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 1.60329986376360 0 - 3 - 0.88709544916927 3 0.95905380340162 -0.06477758949798 -0.18759962344311 - -0.10231184224768 0.57685639728501 - -0.29818517122404 - 1.31281208016619 2 0.11198619925039 1.23277240141364 - 0.55901067838454 - 1.03659492542375 1 -0.68008657967232 - -Cs GTH-PBE-q9 GTH-GGA-q9 - 3 6 0 0 - 0.53944335394382 2 33.31969122483321 -2.85337047076807 - 4 - 0.45978006423604 2 -3.32830803861085 2.45566156055806 - -3.18729000144995 - 0.36609196616057 2 -5.00460606725369 0.84038831941436 - -0.99685801255397 - 0.76969104807320 1 0.19821688580867 - 0.59703916986641 1 -1.55046984390113 - -Ba GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 1.11938139209922 1 0.00046211552541 - 3 - 1.10391546903308 3 1.66326255886703 -0.44754863387239 -0.13878308672081 - 0.47077271073800 0.18681531787375 - -0.18184492897630 - 1.30696997201096 2 0.82016054328870 -0.38785881375891 - 0.38196247033393 - 0.86073045106637 1 -0.85307597824496 - -Ba GTH-PBE-q10 GTH-GGA-q10 - 4 6 0 0 - 0.54038307041929 2 24.46539457949801 -2.41348621574362 - 4 - 0.47770326922279 2 0.04814339385326 1.16931875840414 - -1.50842675052553 - 0.39167953554791 2 0.80011854704033 -1.61683825260533 - 1.91310822586182 - 0.67230861554601 1 0.38975653861904 - 0.30050814470980 1 -19.65383475813038 - -La GTH-PBE-q3 GTH-GGA-q3 - NA - -La GTH-PBE-q11 GTH-GGA-q11 - 4 6 1 0 - 0.53556857117230 3 20.70977017197973 -1.70478324792685 0.01456953467798 - 4 - 0.53366302986146 2 -0.09599693969649 1.07859756912099 - -1.38418380696703 - 0.31278268193430 2 0.05344678364116 0.67328825345458 - -0.55273303676853 - 0.60922823113814 1 0.35602006111173 - 0.29943784752123 1 -18.54517560010066 - -La GTH-PBE-q29 GTH-GGA-q29 - NA - - -Ce GTH-PBE-q4 GTH-GGA-q4 - NA - -Ce GTH-PBE-q12 GTH-GGA-q12 - 4 6 0 2 - 0.53154207929294 2 18.79579616245609 -0.89677510457578 - 4 - 0.51733479064832 2 1.39574495965298 0.63822074638581 - -1.53841440543820 - 0.42914498135975 2 0.83538870278689 0.82459543991777 - -1.54524618215540 - 0.62312363633448 1 0.15561894296233 - 0.30457314330696 1 -17.24688698952353 - -Ce GTH-PBE-q30 GTH-GGA-q30 - 6 12 11 1 - 0.20023676415652 2 147.89569874605343 3.98147863194881 - 4 - 0.23888920297065 2 2.45967228171085 4.20999892849392 - -5.43153060220176 - 0.17285619219171 3 -4.78836190524341 11.78843845118317 0.01475881165918 - -13.99723840381655 -0.03492688063493 - 0.13468722672975 - 0.17178056618808 1 -14.90965508548769 - 0.26523665553317 1 -4.75045410352283 - -Pr GTH-PBE-q5 GTH-GGA-q5 - NA - -Pr GTH-PBE-q13 GTH-GGA-q13 - 4 6 0 3 - 0.53268640516637 2 18.62684600556179 -0.52737147177573 - 4 - 0.51913845214387 2 1.06618846341756 0.59344882253662 - -1.66840794174913 - 0.47020306936171 2 1.10435114870718 0.81049203795853 - -1.87257187844968 - 0.67353715435291 1 0.03385605959100 - 0.30123757341753 1 -17.98036844914272 - -Pr GTH-PBE-q31 GTH-GGA-q31 - NA - - -Nd GTH-PBE-q6 GTH-GGA-q6 - NA - -Nd GTH-PBE-q14 GTH-GGA-q14 - 4 6 0 4 - 0.52650146760315 2 17.82345239171632 -0.42219542693163 - 4 - 0.49803348759941 2 1.56426580453073 0.83697126955885 - -2.15415793915092 - 0.46497546237350 2 0.72471423299441 0.69854081026453 - -1.65753760485448 - 0.32015979435768 1 -0.36549290128928 - 0.29467515436802 1 -18.52479149877614 - -Nd GTH-PBE-q32 GTH-GGA-q32 - NA - - -Pm GTH-PBE-q7 GTH-GGA-q7 - NA - -Pm GTH-PBE-q15 GTH-GGA-q15 - 4 6 0 5 - 0.52697259212661 2 18.32123980151169 -0.48682876167464 - 4 - 0.48751918106952 2 1.30151284442551 0.98129920782617 - -2.50320805815867 - 0.46958499575617 2 0.16310881330318 0.66106860025899 - -1.56837009240827 - 0.47196614439501 1 -0.41240847875852 - 0.29161764193742 1 -19.30712865098467 - -Pm GTH-PBE-q33 GTH-GGA-q33 - NA - - -Sm GTH-PBE-q8 GTH-GGA-q8 - NA - -Sm GTH-PBE-q16 GTH-GGA-q16 - 4 6 0 6 - 0.52514590357984 2 17.23697901375500 -0.52837194817387 - 4 - 0.47831074644640 2 1.70447833324943 1.03129102861743 - -2.66672896616962 - 0.49206253436184 2 -0.09126117083288 0.46789905588029 - -1.11069818141399 - 0.46307580013400 1 -0.43242939031758 - 0.28440477240834 1 -19.97448543335341 - -Sm GTH-PBE-q34 GTH-GGA-q34 - NA - - -Eu GTH-PBE-q9 GTH-GGA-q9 - NA - -Eu GTH-PBE-q17 GTH-GGA-q17 - 4 6 0 7 - 0.52125691109929 2 17.42425611732989 -0.64364446525655 - 4 - 0.46741498223110 2 1.78338308721246 1.12914091901898 - -2.91135575084290 - 0.44640738969185 2 0.51844976743015 0.90207962803208 - -2.12655159763220 - 0.48900676936535 1 -0.41848909634445 - 0.27841549793417 1 -20.95522471801818 - -Eu GTH-PBE-q35 GTH-GGA-q35 - NA - - -Gd GTH-PBE-q10 GTH-GGA-q10 - NA - -Gd GTH-PBE-q18 GTH-GGA-q18 - 4 6 0 8 - 0.51624464647099 2 17.52396833348880 -0.54663332783287 - 4 - 0.46291312960287 2 1.53477928629474 1.19135436296842 - -3.08884155472567 - 0.45424151197758 2 -0.03387161024089 0.66549164857185 - -1.68515102353127 - 0.48890583314939 1 -0.59778346390808 - 0.27356726321144 1 -21.94024764382248 - -Gd GTH-PBE-q36 GTH-GGA-q36 - NA - - -Tb GTH-PBE-q11 GTH-GGA-q11 - NA - -Tb GTH-PBE-q19 GTH-GGA-q19 - 4 6 0 9 - 0.51424108079261 2 17.61635619309037 -0.77707686892175 - 4 - 0.44927360255877 2 1.72632060518693 1.32962090782542 - -3.42649598139187 - 0.42429027388852 2 0.55568301657703 1.17685553169257 - -2.77716073193994 - 0.48380953464056 1 -0.62319304679579 - 0.26818335901220 1 -22.90802207734887 - -Tb GTH-PBE-q37 GTH-GGA-q37 - NA - - -Dy GTH-PBE-q12 GTH-GGA-q12 - NA - -Dy GTH-PBE-q20 GTH-GGA-q20 - 4 6 0 10 - 0.51225854309749 2 16.98367970763863 -0.95190340302924 - 4 - 0.44062261225849 2 1.95018959249122 1.37231787547393 - -3.54542943923912 - 0.43451305929799 2 0.01620602206794 0.86333473311342 - -2.04130927761813 - 0.46489678150188 1 -0.68174680185057 - 0.26156421836384 1 -23.92797818845739 - -Dy GTH-PBE-q38 GTH-GGA-q38 - NA - - -Ho GTH-PBE-q13 GTH-GGA-q13 - NA - -Ho GTH-PBE-q21 GTH-GGA-q21 - 4 6 0 11 - 0.51015827058099 2 16.78419424087482 -1.16701268643415 - 4 - 0.43203020627220 2 2.05839700264235 1.42219528719174 - -3.67443601279491 - 0.42349147150160 2 0.27484239514264 0.99398774881639 - -2.35062692870867 - 0.44701220475195 1 -0.73657892256568 - 0.25499807043771 1 -25.21362760827995 - -Ho GTH-PBE-q39 GTH-GGA-q39 - NA - - -Er GTH-PBE-q14 GTH-GGA-q14 - NA - -Er GTH-PBE-q22 GTH-GGA-q22 - 4 6 0 12 - 0.50668493387378 2 17.08969072409164 -1.42533643655258 - 4 - 0.42013872446928 2 2.15511603751521 1.54121801481592 - -3.97948270550192 - 0.41456875663490 2 0.03394800061904 0.96870219023776 - -2.29248291462602 - 0.41821466795884 1 -0.99634934731473 - 0.24907574225037 1 -26.69703942398228 - -Er GTH-PBE-q40 GTH-GGA-q40 - NA - - -Tm GTH-PBE-q15 GTH-GGA-q15 - NA - -Tm GTH-PBE-q23 GTH-GGA-q23 - 4 6 0 13 - 0.49519359786377 2 17.57162722224646 -1.56944210107398 - 4 - 0.41195849341468 2 2.09618408955857 1.59600190778226 - -4.00300560857978 - 0.39890765192287 2 -0.09875833323311 0.94099983772578 - -2.22260378096946 - 0.38715524834945 1 -1.29509286637527 - 0.24249115828502 1 -28.12522286416987 - -Tm GTH-PBE-q41 GTH-GGA-q41 - NA - - -Yb GTH-PBE-q16 GTH-GGA-q16 - NA - -Yb GTH-PBE-q24 GTH-GGA-q24 - 4 6 0 14 - 0.50054046395179 2 17.45566321986105 -1.75584305626733 - 4 - 0.39961565371124 2 2.10931891516662 1.85663797642823 - -4.82132483832287 - 0.41516012408841 2 -0.91656760180288 0.69958462269570 - -1.69290141931985 - 0.44475273442505 1 -0.90758834374889 - 0.23852947348096 1 -29.93593869239432 - -Yb GTH-PBE-q42 GTH-GGA-q42 - NA - - -Lu GTH-PBE-q17 GTH-GGA-q17 - NA - -Lu GTH-PBE-q25 GTH-GGA-q25 - 4 6 1 14 - 0.49582040308406 2 17.23716571818317 -1.65279328807172 - 4 - 0.39154433206682 2 2.21302962135748 2.09462451275774 - -5.41194159145858 - 0.39302128479986 2 -0.71126852702480 1.15404023850946 - -2.73100532020050 - 0.43513868028634 1 -1.18254151806406 - 0.23254667880161 1 -31.85562345377245 - -Lu GTH-PBE-q43 GTH-GGA-q43 - NA - -Hf GTH-PBE-q4 GTH-GGA-q4 - NA - -Hf GTH-PBE-q12 GTH-GGA-q12 - 4 6 2 0 - 0.56104584991073 2 15.52441895911770 -2.44359764404271 - 3 - 0.31610959385821 3 -10.88833254410283 27.37264686740678 -14.96157008223626 - -59.66723268080275 38.63060632647993 - -30.65365852239080 - 0.36211303239813 2 -9.66062285551301 9.22329770081851 - -10.92450949781973 - 0.41581967799850 2 -2.74881235933205 0.48133466221167 - -0.54577663673036 - -Ta GTH-PBE-q5 GTH-GGA-q5 - 2 0 3 0 - 0.75804674132947 1 3.65369571141392 - 3 - 0.60414994223206 2 2.03242664346720 -1.17236715132084 - 3.07697377853430 - 0.78746277132812 2 0.59375721684790 -0.50080202885705 - 1.21748524750428 - 0.53152773638616 2 -2.20252209128652 0.73493500080287 - -1.67875577707861 - -Ta GTH-PBE-q13 GTH-GGA-q13 - 4 6 3 0 - 0.55027657278865 2 13.38035965413466 -2.25039896701601 - 3 - 0.40094613481491 3 -4.44484786185763 4.17648757401039 1.87560622056796 - -2.33116128460642 -4.84279804959171 - 3.84364966417834 - 0.35653341763458 2 -7.60711561589237 8.17895445633630 - -9.67753732503080 - 0.41824979312172 2 -1.11368795387230 -0.87533083880794 - 0.99252634597901 - -W GTH-PBE-q6 GTH-GGA-q6 - 2 0 4 0 - 0.72050756369340 1 10.67791402867254 - 3 - 0.46955812581541 2 5.80381341086577 -2.07062569558656 - 2.68436023716806 - 0.72686061499332 2 1.78876854229878 -2.55398792356217 - 3.01660797538436 - 0.50073639703526 2 -10.59727721508093 6.44789402003619 - -7.28982568628632 - -W GTH-PBE-q14 GTH-GGA-q14 - 4 6 4 0 - 0.54032790699941 2 13.41930944764708 -2.21085137109861 - 3 - 0.39747880977370 3 -4.13184905031361 3.83542682090715 2.23317857859534 - -1.31924200722531 -5.76604829819912 - 4.57661016261964 - 0.35193023903637 2 -7.46973298850924 8.11232651729238 - -9.59979561243089 - 0.41211374669306 2 -0.95464288303456 -1.06745295482892 - 1.21037676967506 - -Re GTH-PBE-q7 GTH-GGA-q7 - 2 0 5 0 - 0.69530841965662 1 8.21946601362903 - 3 - 0.52992975582662 2 2.26945889754446 -1.36659520838666 - 3.63036963409955 - 0.74652385730805 2 0.49746248831122 -0.39095113044762 - 0.99728499087209 - 0.49774764050680 2 -3.69375427355733 0.83544067030461 - -1.90392966054490 - -Re GTH-PBE-q15 GTH-GGA-q15 - 4 6 5 0 - 0.53017388789049 2 13.45917310252137 -2.22872926275259 - 3 - 0.39423999582801 3 -3.70147628816915 3.15477784575602 2.85593352060819 - 0.57236475557394 -7.37399483431220 - 5.85292975738002 - 0.34973460901417 2 -7.06224748964019 7.56676096282495 - -8.95380156912976 - 0.40185601535088 2 -0.90016084448918 -1.14916799481408 - 1.30302480471966 - -Os GTH-PBE-q8 GTH-GGA-q8 - 2 0 6 0 - 0.64677310553536 1 10.73633042402574 - 3 - 0.53431568538035 2 2.44727069906309 -1.08870745191025 - 2.89899090519295 - 0.70265220205906 2 0.46208667653086 -0.55121535408745 - 1.32852074395928 - 0.47457453457466 2 -4.53507682148693 0.72115616767250 - -1.63533996181386 - -Os GTH-PBE-q16 GTH-GGA-q16 - 4 6 6 0 - 0.52039846769278 2 13.45877358523923 -2.23090394813020 - 3 - 0.39094945565261 3 -3.26632823361263 2.36003424177637 3.61101659954542 - 2.82667602919905 -9.32361914522384 - 7.40035576066489 - 0.34638466882807 2 -6.89299816449322 7.52931888990526 - -8.90168388446201 - 0.39286112196292 2 -0.94268217258375 -1.08157041201650 - 1.22704304876132 - -Ir GTH-PBE-q9 GTH-GGA-q9 - 2 0 7 0 - 0.64350111133947 1 10.74838559388928 - 3 - 0.51611165319984 2 2.51779480521981 -1.08870834647691 - 3.04259130975109 - 0.69101139148473 2 0.46227403019371 -0.55142195849762 - 1.33764341539171 - 0.46892815720435 2 -4.54556988538067 0.72115637112519 - -1.67538502587016 - -Ir GTH-PBE-q17 GTH-GGA-q17 - 4 6 7 0 - 0.51061140836480 2 13.41757109970722 -2.33843822555249 - 3 - 0.38849849487784 3 -2.52569836292839 1.05517486211889 4.67506882054885 - 6.24179885908026 -12.07095778587441 - 9.58005666446976 - 0.33969526297806 2 -6.52123539987241 7.35318507764368 - -8.70023331878484 - 0.37884277633614 2 -0.85596319997352 -1.17534828590223 - 1.33284421249476 - -Pt GTH-PBE-q10 GTH-GGA-q10 - 1 0 9 0 - 0.61826692366515 1 11.04790568969806 - 3 - 0.53124478592822 2 2.44773467176559 -1.02259795550098 - 2.68239816319134 - 0.66419523332931 2 0.40840114588143 -0.69557682598414 - 1.64771490278013 - 0.45027711751471 2 -4.55193677928683 0.92707007521914 - -2.09665983696674 - -Pt GTH-PBE-q18 GTH-GGA-q18 - 3 6 9 0 - 0.50023834323855 2 8.80761682949933 -0.29224695728328 - 3 - 0.29800450113165 3 -5.96986332819754 24.21289965999992 -13.78967804212236 - -53.68763413000000 35.60479890000057 - -28.26151565156513 - 0.36058361183697 3 -6.67487820215815 7.17066020916068 0.76690369999558 - -7.20698813982077 -1.81482537999368 - 1.29035948697583 - 0.34053295964396 2 -8.58990455000000 9.41012199999454 - -10.68007537015553 - -Au GTH-PBE-q1 GTH-GGA-q1 - 1 0 0 0 - 0.65012962406511 2 -1.93433361303712 -1.76301507822439 - 2 - 0.91899990197208 3 1.53884703597749 0.18154008148751 -0.19322359881314 - -0.39867555779933 0.49893059659266 - -0.80160419188383 - 1.15961099620762 3 0.47119620767425 0.27510634936960 -0.06250902847804 - -0.49750710168458 0.14763684068549 - -0.25336590837855 - -Au GTH-PBE-q11 GTH-GGA-q11 - 1 0 10 0 - 0.59065486855475 1 11.69462234827740 - 3 - 0.52138453813799 2 2.71159081846225 -1.04613450095615 - 2.89865600996397 - 0.63316930086754 2 0.42933680608307 -0.86956740369951 - 2.07628710648111 - 0.43686196135570 2 -4.71920045748088 0.72777076344627 - -1.72305655837391 - -Au GTH-PBE-q19 GTH-GGA-q19 - 3 6 10 0 - 0.48472320495851 2 7.99131735166475 0.40089668184795 - 3 - 0.29217652506696 3 -5.98573427013047 26.10502302005334 -15.17622051290466 - -58.38550875191492 39.18482985619110 - -31.10326112195930 - 0.36185975995283 3 -5.87457506659536 4.73144490083833 2.92710627135590 - -0.72517774891052 -6.92679630468182 - 4.90302753826367 - 0.34626721277099 2 -8.80479836768511 9.49191508268646 - -10.76246780190128 - -Hg GTH-PBE-q2 GTH-GGA-q2 - 2 0 0 0 - 0.64041056392485 1 -3.29822541323821 - 3 - 0.81220444266270 3 1.79174537464775 0.18053038860515 -0.19516598520092 - -0.47577137986105 0.50391628907100 - -0.76185952636827 - 1.05579685305736 2 0.48297040300014 0.22464144162793 - -0.50853965783736 - 1.10176712679387 1 0.19113570333873 - -Hg GTH-PBE-q12 GTH-GGA-q12 - 2 0 10 0 - 0.57002208444097 1 8.47949827849970 - 3 - 0.53001253551471 2 7.39361296292855 -2.96994050875310 - 3.84452565363734 - 0.63556842061258 2 3.55852581957466 -1.72287674636409 - 2.03865553622616 - 0.40797682821211 2 -8.61399795608438 5.00756086961398 - -5.67812785837039 - -Hg GTH-PBE-q20 GTH-GGA-q20 - 4 6 10 0 - 0.49249475825194 2 7.12907266070063 0.46435797886385 - 3 - 0.29395003491232 3 -5.72904074911577 26.10501825625909 -15.17621380287809 - -58.37695815087706 39.18481671900480 - -31.30486077045057 - 0.36492399354116 3 -5.89585888145087 4.73148318335506 2.92707934980281 - -0.72219795077228 -6.92678065319000 - 4.86176744159500 - 0.35239179600413 2 -8.72559651593240 9.49191369982618 - -10.76225726197094 - -Tl GTH-PBE-q3 GTH-GGA-q3 - 2 1 0 0 - 0.62718736424795 1 -1.22805508833547 - 3 - 0.75425166757617 3 1.89171263023460 0.11761517806315 -0.19062738997565 - -0.28331837518376 0.49219655005255 - -0.75278269962687 - 0.90678602221629 2 0.75994146392826 0.24793468534072 - -0.54082153653892 - 1.06218628668151 1 0.33592867722347 - -Tl GTH-PBE-q13 GTH-GGA-q13 - 2 1 10 0 - 0.54999550045939 1 12.29118074476246 - 3 - 0.51284858606285 2 7.19025401817334 -2.86301028175940 - 3.70720598247492 - 0.57715753247504 2 4.75103861165314 -3.67332525750975 - 4.34635472033365 - 0.39327790343274 2 -11.01269475661979 6.42159210528649 - -7.28142395497986 - -Tl GTH-PBE-q21 GTH-GGA-q21 - 4 7 10 0 - 0.48271243137487 2 7.15872500172547 0.45867471608462 - 3 - 0.28947307434305 3 -5.74646118756761 26.10502884722757 -15.17622268532535 - -58.38117876119384 39.18480947038177 - -31.30682912627588 - 0.37077959502267 3 -5.91046361076375 4.73149445087162 2.92706617638444 - -0.68976535568342 -6.92676920045836 - 4.86982565206428 - 0.34720090409639 2 -8.73125571421580 9.49190847858756 - -10.80032147616671 - -Pb GTH-PBE-q4 GTH-GGA-q4 - 2 2 0 0 - 0.63317721197332 1 0.78054114137266 - 3 - 0.71106631029872 3 1.98843169841181 0.06388669950676 -0.19665749366026 - -0.14892236105655 0.50776961865513 - -0.77933946955902 - 0.85316106257631 2 0.89850135178426 0.22860194328578 - -0.50401253719938 - 0.97202986330242 1 0.47585933693281 - -Pb GTH-PBE-q14 GTH-GGA-q14 - 2 2 10 0 - 0.53040428236053 1 12.56131650311111 - 3 - 0.49568475067495 2 8.43482906482112 -3.44005615312221 - 4.44343457830040 - 0.56816450205064 2 4.99578873769302 -2.89639919231617 - 3.43472860593276 - 0.40423957915412 2 -6.82458220281368 1.83782673302281 - -2.08421366808718 - -Pb GTH-PBE-q22 GTH-GGA-q22 - 4 8 10 0 - 0.47430925918470 2 7.17635132812430 0.46287266598171 - 3 - 0.28750176806965 3 -5.76597465761726 26.10502295182793 -15.17620973158241 - -58.38166541151799 39.18480620668290 - -31.34568764605958 - 0.37089576405178 3 -5.91116995413923 4.73149188860750 2.92706825994297 - -0.70009404822693 -6.92676802566705 - 4.88298158561891 - 0.34738131718917 2 -8.72217878012541 9.49191131836268 - -10.79336011418028 - -Bi GTH-PBE-q5 GTH-GGA-q5 - 2 3 0 0 - 0.61736905464622 1 6.71199917769009 - 3 - 0.67890038254930 3 1.37759219138783 0.19895422872228 -0.11491882888985 - -0.49270281735523 0.29671890363934 - -0.46103006555318 - 0.80532684035722 2 0.67940706072334 0.17027045767487 - -0.37504466752136 - 0.93474620450667 1 0.39652821525100 - -Bi GTH-PBE-q15 GTH-GGA-q15 - 2 3 10 0 - 0.50967088015777 1 13.40016204608675 - 3 - 0.48113735341269 2 9.54207606475169 -3.94511460416083 - 5.09217800258179 - 0.54875271179780 2 5.63192667133137 -3.17713966257880 - 3.75749340359460 - 0.39734963788413 2 -6.03362039427492 0.92523549757308 - -1.04863239661179 - -Bi GTH-PBE-q23 GTH-GGA-q23 - 4 9 10 0 - 0.46518529939811 2 7.16291319644411 0.45503930789423 - 3 - 0.28535784751861 3 -5.76249255543382 26.10501761356083 -15.17620866096991 - -58.39055545037753 39.18480694235685 - -31.36054775254877 - 0.37292023073189 3 -5.89674097890689 4.73149195995497 2.92707002106531 - -0.69614846402099 -6.92677426136704 - 4.88265867647788 - 0.35098331440250 2 -8.70169646125427 9.49191211399932 - -10.77882706019789 - -Po GTH-PBE-q6 GTH-GGA-q6 - 2 4 0 0 - 0.59217016730606 1 8.13704931131590 - 3 - 0.80444131055489 3 0.32637368116881 0.10539948857431 0.52809473562354 - 0.72287184614558 -1.36353411661414 - 1.08205382750946 - 0.81671655438584 2 0.15719244102117 0.37530255370872 - -0.44445995988105 - 0.89008358737875 1 0.45789763178724 - -Po GTH-PBE-q16 GTH-GGA-q16 - 2 4 10 0 - 0.49899705949721 3 13.05916067283894 0.33053911454575 -0.10371580887625 - 3 - 0.47888563539601 2 9.34634521510137 -3.94511964425374 - 5.12202821217828 - 0.54120986983498 2 5.73354538220681 -3.17707836973151 - 3.73350506262814 - 0.38432419523256 2 -6.11124463594520 0.92523265355840 - -1.05651348084201 - -Po GTH-PBE-q24 GTH-GGA-q24 - 4 10 10 0 - 0.45445706954816 2 7.27908946809391 0.28509612506245 - 3 - 0.28274478055545 3 -5.83366806899775 26.10502253881996 -15.17621000744003 - -58.39222164856734 39.18480660633013 - -31.36157761734535 - 0.36975533772149 3 -5.84249222395674 4.73149002436867 2.92707182792688 - -0.69701754995282 -6.92677369988906 - 4.86557050135280 - 0.34969811806138 2 -8.78053617702601 9.49191248344017 - -10.77053266018237 - -At GTH-PBE-q7 GTH-GGA-q7 - 2 5 0 0 - 0.57989357524317 1 14.20632541059481 - 3 - 0.66675653736708 3 -0.37880997743481 0.66112652290319 0.27884894390549 - -0.40003332139879 -0.71998576260609 - 0.57149689364016 - 0.65204262719196 2 0.25551508341253 0.32622840672289 - -0.38704123227337 - 0.85407429368808 1 0.45049925686367 - -At GTH-PBE-q17 GTH-GGA-q17 - 2 5 10 0 - 0.49942615815914 3 13.06359645539277 0.35999660900018 -0.09861774795903 - 3 - 0.46497976497735 2 9.33682342433556 -3.94511920634005 - 5.11899228059897 - 0.52558004917348 2 5.77050916853651 -3.17707685071399 - 3.75325345643645 - 0.38801205499925 2 -6.13324160035664 0.92523278651548 - -1.05168692814539 - -At GTH-PBE-q25 GTH-GGA-q25 - 4 11 10 0 - 0.44628607217018 2 7.28381677257663 0.23054502576920 - 3 - 0.27885912219428 3 -5.88154595183123 26.10502820210140 -15.17621756920536 - -58.39108854365154 39.18481106857567 - -31.49516412849314 - 0.36895218892197 3 -5.88798166402627 4.73149193196076 2.92707126183301 - -0.69886547788470 -6.92677690607329 - 4.80037466496986 - 0.35582491410128 2 -8.77335019113566 9.49191220231676 - -10.87678952415820 - -Rn GTH-PBE-q8 GTH-GGA-q8 - 2 6 0 0 - 0.56976147373000 1 16.19009439432345 - 3 - 0.63514392700915 3 -0.58189191375165 0.80312813544374 0.29738582062557 - -0.55309026994603 -0.76784718792168 - 0.60945600102367 - 0.64730208494156 2 0.15828567264304 0.30517346268024 - -0.36280933601011 - 0.80549395111977 1 0.51078708742816 - -Rn GTH-PBE-q18 GTH-GGA-q18 - 2 6 10 0 - 0.50577369723434 3 13.13085737454647 0.17307162418017 -0.22242325100291 - 3 - 0.46680641972495 2 9.39584597068366 -3.94512009169294 - 5.00271462153630 - 0.52555845832778 2 5.76700286138708 -3.17707721200812 - 3.69095778067359 - 0.38770671830034 2 -6.04155087007128 0.92523282986732 - -1.05674609415632 - -Rn GTH-PBE-q26 GTH-GGA-q26 - 4 12 10 0 - 0.43317072330926 2 7.25230000473133 0.21355525146461 - 3 - 0.27436800272130 3 -5.83829569280137 26.10503886915613 -15.17622132681492 - -58.40264870561197 39.18481759031067 - -31.54840710226699 - 0.36959963812269 3 -5.78957532659083 4.73149309369972 2.92707099836466 - -0.71438751753869 -6.92677763758236 - 4.68221475360108 - 0.36677947247538 2 -8.78439030234630 9.49191231376359 - -10.98665293099919 - - - -################################################################################ -# -# GTH Pseudopotentials optimized for SCAN -# -# &METHOD -# METHOD_TYPE KOHN-SHAM -# RELATIVISTIC DKH(3) -# &XC -# &XC_FUNCTIONAL -# &LIBXC -# FUNCTIONAL MGGA_X_SCAN -# &END LIBXC -# &LIBXC -# FUNCTIONAL MGGA_C_SCAN -# &END LIBXC -# &END XC_FUNCTIONAL -# &END XC -# &END METHOD -# -# &POTENTIAL -# CONFINEMENT_TYPE BARRIER -# CONFINEMENT 200. 4.0 12.0 -# &END POTENTIAL -# -# &POWELL -# WEIGHT_PSIR0 0.0 -# TARGET_POT_SEMICORE [eV] 0.003000 -# TARGET_POT_VALENCE [eV] 0.000300 -# TARGET_POT_VIRTUAL [eV] 0.003000 -# &END -# -# Pseudopotential form -# -# Atom Zcore Zval NC NPS NPP NPD NPF -# 1 H 0 1 2 0 0 0 0 -# 2 He 0 2 2 0 0 0 0 -# 3 Li 2 1 2 1 1 0 0 -# 0 3 4 0 0 0 0 -# 4 Be 2 2 2 1 1 0 0 -# 0 4 4 0 0 0 0 -# 5 B 2 3 2 1 0 0 0 -# 6 C 2 4 2 1 0 0 0 -# 7 N 2 5 2 1 0 0 0 -# 8 O 2 6 2 1 0 0 0 -# 9 F 2 7 2 1 0 0 0 -# 10 Ne 2 8 3 2 1 0 0 -# 11 Na 10 1 1 2 1 0 0 -# 2 9 3 1 1 0 0 -# 12 Mg 10 2 1 2 1 0 0 -# 2 10 3 1 1 0 0 -# 13 Al 10 3 1 2 1 0 0 -# 14 Si 10 4 1 2 1 0 0 -# 15 P 10 5 1 2 1 0 0 -# 16 S 10 6 1 2 1 0 0 -# 17 Cl 10 7 1 2 1 0 0 -# 18 Ar 10 8 1 2 1 0 0 -# 19 K 18 1 1 3 2 1 0 -# 10 9 3 2 2 0 0 -# 20 Ca 18 2 1 3 2 1 0 -# 10 10 2 2 2 1 0 -# 21 Sc 18 3 1 3 2 1 0 -# 10 11 2 2 2 1 0 -# 22 Ti 18 4 0 3 2 1 0 -# 10 12 2 2 2 1 0 -# 23 V 18 5 0 3 2 1 0 -# 10 13 2 2 2 1 0 -# 24 Cr 18 6 0 3 2 1 0 -# 10 14 2 2 2 1 0 -# 25 Mn 18 7 0 3 2 1 0 -# 10 15 2 2 2 1 0 -# 26 Fe 18 8 1 3 2 1 0 -# 10 16 2 2 2 1 0 -# 27 Co 18 9 1 3 2 1 0 -# 10 17 2 2 2 1 0 -# 28 Ni 18 10 1 3 2 1 0 -# 10 18 2 2 2 1 0 -# 29 Cu 28 1 1 3 2 1 0 -# 18 11 0 3 2 1 0 -# 10 19 2 2 2 1 0 -# 30 Zn 28 2 1 3 2 1 0 -# 18 12 0 3 2 1 0 -# 10 20 2 2 2 1 0 -# 31 Ga 28 3 0 3 2 1 0 -# 18 13 2 3 2 1 0 -# 10 21 3 2 2 1 0 -# 32 Ge 28 4 0 3 2 1 0 -# 18 14 0 3 2 1 0 -# 10 22 2 2 2 1 0 -# 33 As 28 5 0 3 2 1 0 -# 18 15 0 3 2 1 0 -# 10 23 2 2 2 1 0 -# 34 Se 28 6 2 3 2 1 0 -# 18 16 0 3 2 1 0 -# 10 24 2 2 2 1 0 -# 35 Br 28 7 1 3 2 1 0 -# 18 17 0 3 2 1 0 -# 10 25 2 2 2 1 0 -# 36 Kr 28 8 0 3 2 1 0 -# 18 18 1 3 2 1 0 -# 10 26 2 2 2 1 0 -# 37 Rb 36 1 2 3 2 1 0 -# 28 9 2 2 2 1 0 -# 38 Sr 36 2 2 3 2 1 0 -# 28 10 2 2 2 1 0 -# 39 Y 36 3 2 3 2 2 0 -# 28 11 3 2 2 2 0 -# 40 Zr 36 4 2 3 2 2 0 -# 28 12 3 2 2 2 0 -# 41 Nb 36 5 2 2 2 2 0 -# 28 13 2 2 2 2 0 -# 42 Mo 36 6 2 2 2 2 0 -# 28 14 2 2 2 2 0 -# 43 Tc 36 7 2 2 2 2 0 -# 28 15 2 2 2 2 0 -# 44 Ru 36 8 1 2 2 2 0 -# 28 16 2 2 2 2 0 -# 45 Rh 36 9 1 2 2 2 0 -# 28 17 2 2 2 2 0 -# 46 Pd 36 10 1 2 2 2 0 -# 28 18 2 2 2 2 0 -# 47 Ag 46 1 1 3 2 1 0 -# 36 11 1 3 2 2 0 -# 28 19 3 2 2 2 0 -# 48 Cd 46 2 1 3 2 1 0 -# 36 12 1 3 2 2 0 -# 28 20 3 2 2 2 0 -# 49 In 46 3 1 3 2 1 0 -# 36 13 1 3 2 2 0 -# 28 21 3 2 2 2 0 -# 50 Sn 46 4 1 3 2 1 0 -# 36 14 1 3 2 2 0 -# 28 22 3 2 2 2 0 -# 51 Sb 46 5 1 3 2 1 0 -# 36 15 1 3 2 2 0 -# 28 23 3 2 2 2 0 -# 52 Te 46 6 1 3 2 1 0 -# 36 16 1 3 2 2 0 -# 28 24 3 2 2 2 0 -# 53 I 46 7 1 3 2 1 0 -# 36 17 1 3 2 2 0 -# 28 25 3 2 2 2 0 -# 54 Xe 46 8 1 3 2 1 0 -# 36 18 1 3 2 2 0 -# 28 26 3 2 2 2 0 -# 55 Cs 54 1 0 3 2 1 0 -# 46 9 2 2 2 1 1 -# 56 Ba 54 2 1 3 2 1 0 -# 46 10 3 2 2 1 1 -# 57 La 54 3 -# 46 11 3 2 3 1 1 -# 28 29 -# 58 Ce 54 4 -# 46 12 2 2 2 1 1 -# 28 30 2 2 3 1 1 -# 59 Pr 54 5 -# 46 13 2 2 2 1 1 -# 28 31 -# 60 Nd 54 6 -# 46 14 2 2 2 1 1 -# 28 32 -# 61 Pm 54 7 -# 46 15 2 2 2 1 1 -# 28 33 -# 62 Sm 54 8 -# 46 16 2 2 2 1 1 -# 28 34 -# 63 Eu 54 9 -# 46 17 2 2 2 1 1 -# 28 35 -# 64 Gd 54 10 -# 46 18 2 2 2 1 1 -# 28 36 -# 65 Tb 54 11 -# 46 19 2 2 2 1 1 -# 28 37 -# 66 Dy 54 12 -# 46 20 2 2 2 1 1 -# 28 38 -# 67 Ho 54 13 -# 46 21 2 2 2 1 1 -# 28 39 -# 68 Er 54 14 -# 46 22 2 2 2 1 1 -# 28 40 -# 69 Tm 54 15 -# 46 23 2 2 2 1 1 -# 28 41 -# 70 Yb 54 16 -# 46 24 2 2 2 1 1 -# 28 42 -# 71 Lu 54 17 -# 46 25 2 2 2 1 1 -# 28 43 -# 72 Hf 68 4 -# 60 12 2 3 2 2 0 -# 73 Ta 68 5 1 2 2 2 0 -# 60 13 2 3 2 2 0 -# 74 W 68 6 1 2 2 2 0 -# 60 14 2 3 2 2 0 -# 75 Re 68 7 1 2 2 2 0 -# 60 15 2 3 2 2 0 -# 76 Os 68 8 1 2 2 2 0 -# 60 16 2 3 2 2 0 -# 77 Ir 68 9 1 2 2 2 0 -# 60 17 2 3 2 2 0 -# 78 Pt 68 10 1 2 2 2 0 -# 60 18 2 3 2 2 0 -# 79 Au 78 1 2 3 3 0 0 -# 68 11 1 2 2 2 0 -# 60 19 2 3 3 2 0 -# 80 Hg 78 2 1 3 2 1 0 -# 68 12 1 2 2 2 0 -# 60 20 2 3 3 2 0 -# 81 Tl 78 3 1 3 2 1 0 -# 68 13 1 2 2 2 0 -# 60 21 2 3 3 2 0 -# 82 Pb 78 4 1 3 2 1 0 -# 68 14 2 2 2 2 0 -# 60 22 2 3 3 2 0 -# 83 Bi 78 5 1 3 2 1 0 -# 68 15 3 2 2 2 0 -# 60 23 2 3 3 2 0 -# 84 Po 78 6 2 3 2 1 0 -# 68 16 3 2 2 2 0 -# 60 24 2 3 3 2 0 -# 85 At 78 7 1 3 2 1 0 -# 68 17 3 2 2 2 0 -# 60 25 2 3 3 2 0 -# 86 Rn 78 8 1 3 2 1 0 -# 68 18 3 2 2 2 0 -# 60 26 2 3 3 2 0 -# -# -# Current maximal deviations [eV] -# -# Atom Q SC VA U1 -# 1 H 1 == -0.000241 -0.000069 ***** -# 0.000810 -# 2 He 2 == 0.000155 0.001342 ***** -# 0.002974 -# 3 Li 1 == 0.000318 -0.016114 ***** -# -0.002940 -# 0.000202 -# 3 Li 3 -0.002979 0.000298 0.000270 ***** -# 0.000220 -# -0.000144 -# 4 Be 2 == -0.000300 -0.003018 ***** -# -0.003005 -# 0.000292 -# 4 Be 4 -0.003002 -0.000301 -0.000394 ***** -# 0.003065 -# -0.000605 -# 5 B 3 == -0.000295 -0.002575 ***** -# -0.000297 0.000654 -# 0.000111 -# 6 C 4 == -0.000300 -0.001114 ***** -# -0.000301 0.000814 -# -0.000378 -# 7 N 5 == -0.000301 -0.001321 ***** -# -0.000301 0.000538 -# -0.000248 -# 8 O 6 == -0.000026 -0.001077 ***** -# -0.000054 0.001208 -# -0.001017 -# 9 F 7 == -0.000299 -0.001375 ***** -# -0.000300 0.001501 -# -0.000969 -# 10 Ne 8 == 0.000303 -0.001133 ***** -# 0.000329 0.000955 -# -0.000086 -# 11 Na 1 == -0.000221 -0.022713 **** -# -0.002954 -# -0.018215 -# 11 Na 9 -0.003029 0.000304 0.000178 **** -# 0.002549 -0.000713 -# -0.000079 -# 12 Mg 2 == 0.000408 -0.049345 **** -# 0.002879 -# 0.030718 -# 12 Mg 10 -0.003003 0.000300 -0.000024 **** -# -0.003002 -0.001597 -# 0.000043 -# 13 Al 3 == 0.000358 -0.017587 ** -# 0.000369 -0.011427 -# 0.019441 -# 14 Si 4 == 0.000306 -0.010526 ** -# 0.000308 -0.005199 -# 0.016320 -# 15 P 5 == 0.000311 -0.007744 ** -# 0.000322 -0.002519 -# 0.012730 -# 16 S 6 == 0.000305 -0.009646 **** -# 0.000314 -0.003181 -# 0.013003 -# 17 Cl 7 == 0.000301 -0.008488 **** -# 0.000309 -0.002553 -# 0.010272 -# 18 Ar 8 == 0.000299 -0.008582 **** -# -0.000148 -0.001779 -# 0.004051 -# 19 K 1 NA -# 19 K 9 -0.004648 0.000560 -0.003813 **** -# 0.005287 -0.003141 -# 0.028504 -# 20 Ca 2 NA -# 20 Ca 10 -0.003083 -0.000113 -0.005997 * -# 0.003119 -0.008172 -# -0.002431 -# 21 Sc 3 == 0.000114 0.016012 * -# -0.000328 0.003415 -# 0.031334 -# 21 Sc 11 0.005769 -0.000566 -0.008412 * -# 0.002605 -0.000335 0.007097 -# 0.005561 -# 22 Ti 4 == 0.000274 0.022676 * -# -0.000313 -0.002730 -# 0.031473 -# 22 Ti 12 0.008213 -0.000808 -0.007436 * -# -0.005302 -0.000386 0.029572 -# 0.006657 -# 23 V 5 == 0.000597 0.015835 * -# 0.000422 0.002322 -# 0.042024 -# 23 V 13 0.006049 -0.000638 -0.013587 * -# -0.003917 -0.000366 0.042534 -# 0.004762 -# 24 Cr 6 == -0.000438 -0.017935 * -# -0.000304 0.003201 -# 0.038235 -# 24 Cr 14 -0.006598 0.001188 -0.046282 * -# -0.003454 -0.000369 0.087511 -# -0.020527 -# 25 Mn 7 == 0.000452 0.035471 * -# 0.000346 0.009192 -# 0.015728 -# 25 Mn 15 -0.005327 0.000904 -0.022427 * -# 0.003634 0.000352 0.047586 -# -0.003925 -# 26 Fe 8 == 0.000207 0.039742 * -# 0.000574 -0.002104 -# 0.046699 -# 26 Fe 16 -0.004607 0.000584 -0.000671 * -# 0.003548 0.000367 0.001567 -# 0.011377 -# 27 Co 9 == 0.000098 0.014425 * -# 0.000312 -0.002426 -# -0.014333 -# 27 Co 17 0.005207 -0.000540 -0.003541 * -# -0.004239 -0.000312 0.014069 -# 0.012896 -# 28 Ni 10 == -0.000349 -0.011016 * -# -0.000328 -0.002870 -# -0.015897 -# 28 Ni 18 0.007761 -0.000855 0.004541 * -# -0.003398 -0.000380 -0.007426 -# 0.023644 -# 29 Cu 1 NA -# 29 Cu 11 == -0.000351 -0.011705 * -# 0.000322 0.002812 -# 0.037166 -# 29 Cu 19 -0.006719 0.000842 -0.002447 * -# 0.004300 0.000437 -0.007676 -# 0.013464 -# 30 Zn 2 NA -# 30 Zn 12 == -0.000306 -0.002338 * -# 0.000318 -0.000501 -# 0.035393 -# 30 Zn 20 -0.003582 0.000537 0.005855 * -# 0.003053 0.000362 0.032965 -# 0.007520 -# 31 Ga 3 == -0.000295 0.156218 * -# 0.000537 0.005298 -# 0.003120 -# 31 Ga 13 -0.003571 -0.000266 0.003175 * -# 0.000064 -0.006868 -# 0.020543 -# 31 Ga 21 0.003937 -0.000429 -0.013320 * -# 0.003188 -0.000627 0.002913 -# -0.002508 -# 32 Ge 4 == -0.000216 0.037599 * -# 0.000369 -0.005467 -# 0.003007 -# 32 Ge 14 0.005008 0.000384 -0.018815 * -# 0.000705 -0.023455 -# 0.050315 -# 32 Ge 22 0.004093 -0.000431 -0.017758 * -# 0.002960 -0.000803 -0.000792 -# 0.009588 -# 33 As 5 == 0.000331 -0.000776 * -# 0.000407 -0.007792 -# 0.008392 -# 33 As 15 -0.002445 -0.000257 -0.011316 * -# -0.000062 -0.027110 -# 0.086083 -# 33 As 23 -0.003167 0.000320 -0.025861 * -# 0.003038 0.000098 -0.002079 -# 0.027903 -# 34 Se 6 == 0.000313 -0.011551 * -# 0.000329 -0.004627 -# 0.004309 -# 34 Se 16 0.000462 -0.000268 -0.031954 * -# -0.000344 -0.052724 -# 0.166169 -# 34 Se 24 -0.002956 0.000298 -0.036524 * -# 0.003206 0.000558 -0.002789 -# 0.050988 -# 35 Br 7 == 0.000302 -0.020502 * -# 0.000268 -0.003309 -# 0.002915 -# 35 Br 17 0.002146 0.000357 -0.041204 * -# 0.000501 -0.056611 -# 0.176210 -# 35 Br 25 0.004100 -0.000455 0.082945 * -# 0.004566 -0.001528 -0.004611 -# 0.061016 -# 36 Kr 8 == 0.000301 -0.024566 * -# -0.000141 -0.002972 -# 0.002080 -# 36 Kr 18 0.002643 0.000351 -0.085534 * -# 0.000381 -0.048308 -# 0.148464 -# 36 Kr 26 0.003255 -0.000267 -0.033439 * -# 0.003083 0.000011 -0.021940 -# 0.095599 -# 37 Rb 1 NA -# 37 Rb 9 -0.002796 0.000310 0.000350 -# 0.003959 -0.000148 -# 0.000839 -# 38 Sr 2 NA -# 38 Sr 10 0.003500 -0.000332 -0.002214 -# -0.003058 0.004421 -# -0.002942 -# 39 Y 3 == 0.000422 -0.022169 -# -0.000278 -0.005974 -# 0.054954 -# 39 Y 11 0.007415 -0.000794 -0.008942 -# -0.006462 -0.000434 -0.005290 -# 0.011300 -# 40 Zr 4 == -0.000329 0.031535 -# 0.000313 -0.002989 -# 0.071481 -# 40 Zr 12 -0.007973 0.000900 -0.039266 -# 0.006085 0.000399 0.003422 -# -0.021230 -# 41 Nb 5 == -0.000357 0.056023 -# -0.000017 -0.002569 -# 0.020178 -# 41 Nb 13 -0.004544 0.000756 -0.043174 -# -0.002452 0.000338 0.030977 -# -0.022731 -# 42 Mo 6 == -0.000425 0.059340 -# -0.000387 -0.003010 -# 0.012781 -# 42 Mo 14 0.003656 -0.000354 0.004166 -# -0.004030 -0.000331 0.016407 -# 0.008081 -# 43 Tc 7 == 0.000433 0.024374 -# -0.000264 -0.003010 -# 0.072724 -# 43 Tc 15 0.003242 -0.000187 0.010211 -# -0.003574 -0.000307 0.020341 -# 0.019845 -# 44 Ru 8 == -0.000324 -0.007022 -# -0.000319 -0.002561 -# 0.012558 -# 44 Ru 16 0.001814 -0.000465 0.004923 -# -0.004663 -0.000601 -0.072316 -# -0.015383 -# 45 Rh 9 == -0.000321 -0.004336 -# -0.000321 -0.002886 -# 0.000149 -# 45 Rh 17 0.004962 -0.000103 0.071448 -# -0.005170 -0.000428 0.041037 -# 0.057471 -# 46 Pd 10 == -0.000304 -0.009900 -# -0.000305 -0.002318 -# -0.000906 -# 46 Pd 18 0.002195 0.001148 0.125069 -# -0.005007 -0.000761 0.019401 -# 0.110119 -# 47 Ag 1 NA -# 47 Ag 11 == -0.000125 -0.009478 -# -0.000307 -0.002788 -# 0.000009 -# 47 Ag 19 -0.009958 0.001867 -0.039157 -# -0.004758 -0.000668 0.031908 -# -0.068099 -# 48 Cd 2 NA -# 48 Cd 12 == 0.000670 -0.070092 -# -0.000455 0.003008 -# -0.022520 -# 48 Cd 20 -0.007745 0.001949 -0.173480 -# -0.004920 -0.000987 -0.075297 -# -0.140819 -# 49 In 3 == 0.000338 0.082104 -# 0.000491 -0.008280 -# 0.003091 -# 49 In 13 -0.008880 -0.000403 -0.010167 -# -0.000495 -0.006189 -# 0.016673 -# 49 In 21 0.003537 -0.000353 0.026605 -# -0.001659 -0.000350 0.008795 -# -0.006234 0.042387 -# 50 Sn 4 == -0.000312 0.187722 -# 0.000693 0.036878 -# 0.042425 -# 50 Sn 14 -0.006298 -0.000357 -0.026650 -# -0.000549 -0.035711 -# 0.090804 -# 50 Sn 22 0.005012 -0.000427 -0.006551 -# 0.003032 -0.000501 -0.002403 -# -0.007309 0.051995 -# 51 Sb 5 == -0.000299 0.033998 -# 0.000359 -0.000106 -# 0.006904 -# 51 Sb 15 -0.006019 -0.000369 -0.078455 -# -0.000559 -0.068400 -# 0.164250 -# 51 Sb 23 -0.003231 0.000343 -0.038007 -# -0.003266 0.000479 -0.011682 -# 0.003814 0.076331 -# 52 Te 6 == 0.000312 -0.002244 -# 0.000353 -0.002386 -# 0.007162 -# 52 Te 16 0.000715 -0.000131 -0.094725 -# -0.000566 -0.080940 -# 0.266262 -# 52 Te 24 0.003528 -0.000347 -0.033544 -# 0.005631 -0.000836 -0.012115 -# -0.005068 0.133585 -# 53 I 7 == 0.000297 -0.016389 -# 0.000299 -0.004402 -# 0.002933 -# 53 I 17 -0.001948 -0.000229 -0.131514 -# -0.000254 -0.079284 -# 0.338706 -# 53 I 25 -0.004434 0.000345 -0.040957 -# 0.004225 -0.000226 -0.016092 -# 0.002285 0.180231 -# 54 Xe 8 == 0.000305 -0.028986 -# 0.000246 -0.006293 -# 0.003349 -# 54 Xe 18 0.002796 -0.000264 -0.176826 -# -0.000565 -0.088421 -# 0.413886 -# 54 Xe 26 0.003822 -0.000306 -0.053118 -# 0.004134 -0.000653 -0.014782 -# -0.004088 0.223750 -# 55 Cs 1 NA -# 55 Cs 9 0.007766 -0.000785 -0.004270 -# -0.007182 0.004358 -# -0.002968 -# 56 Ba 2 NA -# 56 Ba 10 -0.003126 0.000335 -0.004356 -# -0.000882 0.008781 -# 0.000580 -# 57 La 3 NA -# 57 La 11 -0.004289 -0.000216 -0.011378 -# 0.005248 -0.000330 -0.036425 -# 0.000113 -# -0.002045 -# 57 La 29 NA -# 58 Ce 4 NA -# 58 Ce 12 -0.000363 -0.000431 -0.010483 -# -0.003843 -0.000345 -0.031742 -# -0.007052 -# 0.017462 -# 58 Ce 30 -0.002957 -0.004674 -0.008319 -# 0.055344 -0.001552 0.007883 -# -0.003852 0.000359 0.006807 -# 0.003950 0.027425 -# 0.016185 -# 59 Pr 5 NA -# 59 Pr 13 -0.004973 0.001134 0.005210 -# 0.008801 0.000403 0.033944 -# 0.005398 -# 0.013001 -# 59 Pr 31 NA -# 60 Nd 6 NA -# 60 Nd 14 -0.003200 0.000445 0.000092 -# 0.003814 0.000312 0.008276 -# 0.007208 -# 0.009062 -# 60 Nd 32 NA -# 61 Pm 7 NA -# 61 Pm 15 -0.003357 0.000462 0.003203 -# 0.004412 0.000325 0.002101 -# 0.002998 -# 0.009481 -# 61 Pm 33 NA -# 62 Sm 8 NA -# 62 Sm 16 -0.003100 0.000402 0.002490 -# 0.004167 0.000309 0.008569 -# -0.004704 -# 0.002967 -# 62 Sm 34 NA -# 63 Eu 9 NA -# 63 Eu 17 -0.003341 0.000527 0.004234 -# 0.005659 0.000316 0.016960 -# 0.005081 -# 0.006236 -# 63 Eu 35 NA -# 64 Gd 10 NA -# 64 Gd 18 -0.003402 0.000402 -0.001461 -# 0.003855 0.000338 0.010252 -# 0.000300 -0.002222 -# 0.004960 -# 64 Gd 36 NA -# 65 Tb 11 NA -# 65 Tb 19 0.003309 -0.000473 -0.002498 -# -0.004273 -0.000312 -0.020465 -# -0.000750 -# -0.003172 -# 65 Tb 37 NA -# 66 Dy 12 NA -# 66 Dy 20 0.003377 -0.000439 -0.002277 -# -0.003785 -0.000309 -0.024839 -# -0.002421 -# 0.004763 -# 66 Dy 38 NA -# 67 Ho 13 NA -# 67 Ho 21 0.003180 -0.000412 -0.002367 -# -0.003746 -0.000307 -0.014571 -# -0.003181 -# 0.003149 -# 67 Ho 39 NA -# 68 Er 14 NA -# 68 Er 22 0.003081 -0.000380 -0.000571 -# -0.003850 -0.000297 -0.010912 -# -0.003185 -# 0.004940 -# 68 Er 40 NA -# 69 Tm 15 NA -# 69 Tm 23 0.003162 -0.000488 -0.004273 -# -0.003413 -0.000309 -0.035576 -# 0.002982 -# 0.004359 -# 69 Tm 41 NA -# 70 Yb 16 NA -# 70 Yb 24 0.003035 -0.000454 -0.016796 -# -0.003958 0.000300 -0.008765 -# -0.004583 -# -0.019249 -# 70 Yb 42 NA -# 71 Lu 17 NA -# 71 Lu 25 -0.003213 0.000609 0.021686 -# 0.007048 0.000523 -0.008370 -# 0.000305 0.013789 -# 0.017491 -# 71 Lu 43 NA -# 72 Hf 4 NA -# 72 Hf 12 -0.004084 0.000798 -0.012292 -# 0.005553 0.000623 0.051417 -# -0.007574 -# 0.007676 -# 73 Ta 5 == 0.000364 -0.050107 -# -0.000321 0.009054 -# -0.033515 -# -0.038775 -# 73 Ta 13 -0.003767 0.000505 -0.010519 -# 0.003225 0.000452 0.053245 -# -0.005796 -# -0.006709 -# 74 W 6 == 0.000609 -0.087726 -# 0.000356 -0.046208 -# -0.025752 -# -0.009194 -# 74 W 14 -0.003012 0.000470 -0.007199 -# 0.003396 0.000438 0.038079 -# -0.004130 -# -0.003505 -# 75 Re 7 == 0.000410 -0.047803 -# -0.000042 0.003322 -# -0.021132 -# -0.009663 -# 75 Re 15 -0.003140 0.000437 -0.001334 -# 0.003133 0.000370 0.033716 -# -0.002256 -# -0.000444 -# 76 Os 8 == 0.000460 -0.020951 -# 0.000365 -0.002028 -# -0.000139 -# 0.016363 -# 76 Os 16 -0.003261 0.000431 0.001362 -# 0.003077 0.000408 0.037686 -# -0.001709 -# -0.000077 -# 77 Ir 9 == 0.000318 -0.015433 -# 0.000308 0.000615 -# -0.000128 -# 0.001964 -# 77 Ir 17 -0.003106 0.000381 0.002366 -# 0.002711 0.000370 0.022085 -# -0.001495 -# -0.000170 -# 78 Pt 10 == -0.000490 0.011829 -# -0.000556 -0.118239 -# 0.005546 -# -0.004873 -# 78 Pt 18 -0.003498 0.000498 0.000863 -# 0.003192 0.000447 0.072276 -# 0.000860 -# 0.000215 -# 79 Au 1 NA -# 79 Au 11 == -0.000374 0.010219 -# -0.000406 -0.063257 -# 0.004619 -# -0.002318 -# 79 Au 19 -0.003951 0.000457 -0.001568 -# 0.003230 0.000395 0.012799 -# -0.001085 -# -0.002592 -# 80 Hg 2 NA -# 80 Hg 12 == -0.000345 -0.014821 -# -0.000339 0.001424 -# -0.003037 -# -0.011868 -# 80 Hg 20 -0.000262 0.000125 -0.019143 -# -0.002690 -0.000336 -0.083504 -# -0.026101 -# -0.030443 -# 81 Tl 3 == -0.000315 -0.003556 -# -0.000336 0.061656 -# 0.010693 -# 0.048110 -# 81 Tl 13 -0.003646 -0.000317 -0.014468 -# -0.000327 -0.004019 -# 0.005234 -# 0.001944 -# 81 Tl 21 -0.003461 0.000348 -0.003208 -# -0.003051 0.000357 0.000393 -# 0.005982 0.003536 -# -0.007637 -# 82 Pb 4 == -0.000277 0.020351 -# 0.000371 -0.002078 -# 0.020046 -# 0.015009 -# 82 Pb 14 -0.003710 -0.000287 -0.031298 -# -0.000379 -0.005714 -# 0.006065 -# 0.005688 -# 82 Pb 22 -0.003182 0.000321 0.018857 -# -0.003027 0.000415 -0.000182 -# 0.003864 0.040354 -# 0.006206 -# 83 Bi 5 == -0.000320 0.242415 -# 0.000741 0.052795 -# 0.011034 -# 0.071453 -# 83 Bi 15 -0.003630 -0.000267 -0.019706 -# -0.000381 -0.001563 -# 0.024925 -# 0.018600 -# 83 Bi 23 -0.003518 0.000356 0.006108 -# -0.003423 0.000706 -0.006851 -# 0.004649 0.076339 -# 0.021604 -# 84 Po 6 == -0.000293 0.121757 -# 0.000547 0.001528 -# 0.003098 -# 0.050426 -# 84 Po 16 0.003332 0.000312 -0.015897 -# 0.000408 -0.017570 -# 0.055363 -# 0.025117 -# 84 Po 24 -0.003156 0.000359 -0.073700 -# -0.001426 0.000436 -0.028889 -# 0.003389 0.077869 -# 0.015019 -# 85 At 7 == 0.000392 0.047910 -# 0.000462 0.001877 -# -0.026466 -# 0.041330 -# 85 At 17 -0.000392 0.000227 -0.020783 -# -0.000248 -0.022704 -# 0.093121 -# 0.030373 -# 85 At 25 0.004252 -0.000310 -0.060846 -# 0.002974 0.000365 -0.033640 -# -0.003232 0.147706 -# 0.032709 -# 86 Rn 8 == -0.000130 0.016157 -# 0.000355 -0.002437 -# 0.009333 -# 0.035505 -# 86 Rn 18 0.004215 0.000091 0.005048 -# 0.000667 -0.042580 -# 0.188426 -# 0.043042 -# 86 Rn 26 0.004009 -0.000317 -0.068071 -# -0.003203 0.000663 -0.062866 -# 0.002702 0.259189 -# 0.051927 -# -######################################################################################## -H GTH-SCAN-q1 GTH-MGGA-q1 - 1 0 0 0 - 0.20056928322660 2 -4.17724313510555 0.72381629178602 - 0 - -He GTH-SCAN-q2 GTH-MGGA-q2 - 2 0 0 0 - 0.20017350382674 2 -9.12390577580226 1.70320762669983 - 0 - -Li GTH-SCAN-q1 GTH-MGGA-q1 - 1 0 0 0 - 0.75541316517943 2 -1.78434791019166 0.28081020955661 - 2 - 0.67657009456191 1 1.78174412727145 - 1.10941125620125 1 -0.01501291675507 - -Li GTH-SCAN-q3 GTH-MGGA-q3 - 3 0 0 0 - 0.40100372328742 4 -14.07817603160402 9.63513634294690 -1.78470166666961 0.08515912392771 - 0 - -Be GTH-SCAN-q2 GTH-MGGA-q2 - 2 0 0 0 - 0.72774017832098 2 -1.99040787442579 0.27906714244527 - 2 - 0.51008573822204 1 3.07328597181280 - 0.78444573123275 1 -0.01313683749087 - -Be GTH-SCAN-q4 GTH-MGGA-q4 - 4 0 0 0 - 0.32524989359550 4 -24.07021624785406 17.27474529197872 -3.33651072453181 0.16581712182931 - 0 - -B GTH-SCAN-q3 GTH-MGGA-q3 - 2 1 0 0 - 0.41080523218985 2 -5.91679458826337 0.86608607806088 - 1 - 0.37321004713631 1 6.27806706752545 - -C GTH-SCAN-q4 GTH-MGGA-q4 - 2 2 0 0 - 0.33502673927296 2 -8.82261584946296 1.29911666155566 - 1 - 0.30379830500542 1 9.62576289910018 - -N GTH-SCAN-q5 GTH-MGGA-q5 - 2 3 0 0 - 0.28477014486140 2 -12.41843452828715 1.85074905967234 - 1 - 0.25627476032102 1 13.64509498339761 - -O GTH-SCAN-q6 GTH-MGGA-q6 - 2 4 0 0 - 0.24033250028114 2 -16.79498564058792 2.45245698380706 - 1 - 0.22149979669698 1 18.44156246860022 - -F GTH-SCAN-q7 GTH-MGGA-q7 - 2 5 0 0 - 0.21347161887329 2 -21.46822156949575 3.12591191175553 - 1 - 0.19566537494497 1 23.64858394694000 - -Ne GTH-SCAN-q8 GTH-MGGA-q8 - 2 6 0 0 - 0.19141996802117 2 -27.11222520809591 4.30357383911597 - 2 - 0.17689387887134 2 28.17624869427857 0.83365603654603 - -1.07689596538269 - 0.19537114011569 1 -0.20130990571866 - -Na GTH-SCAN-q1 GTH-MGGA-q1 - 1 0 0 0 - 0.88048285935294 1 -1.16532343320595 - 2 - 0.67323334612295 2 1.88282252649498 -0.22542596259290 - 0.62529957573600 - 0.85340966274162 1 0.53911333578088 - -Na GTH-SCAN-q9 GTH-MGGA-q9 - 3 6 0 0 - 0.23360236597604 2 0.44644914176520 -0.16927317855329 - 2 - 0.13553488192552 1 34.49270817997893 - 0.13791196072879 1 -14.20115897493337 - -Mg GTH-SCAN-q2 GTH-MGGA-q2 - 2 0 0 0 - 0.61132392583606 1 -2.40545949696152 - 2 - 0.59542116814729 2 3.46747033819319 -0.80186357252956 - 1.01340295927101 - 0.70059485216785 1 0.82836073097679 - -Mg GTH-SCAN-q10 GTH-MGGA-q10 - 4 6 0 0 - 0.19372779333210 2 -20.56419187236079 3.01926823842326 - 2 - 0.14182340833530 1 41.04873469590139 - 0.10355204733289 1 -9.97987325563792 - -Al GTH-SCAN-q3 GTH-MGGA-q3 - 2 1 0 0 - 0.45007761891293 1 -7.50837523298848 - 2 - 0.48696905536680 2 6.95380728742645 -1.88883442449867 - 2.44496336648824 - 0.55785897345344 1 1.85053843275324 - -Si GTH-SCAN-q4 GTH-MGGA-q4 - 2 2 0 0 - 0.44144916884150 1 -6.12520711704447 - 2 - 0.43553254372095 2 8.95353337591270 -2.70627128244285 - 3.51070859382511 - 0.49540951084677 1 2.43136607001531 - -P GTH-SCAN-q5 GTH-MGGA-q5 - 2 3 0 0 - 0.43191824141721 1 -5.57496471403583 - 2 - 0.39583045957364 2 10.97430311191925 -3.47035859439566 - 4.52084425216640 - 0.44677792383602 1 3.05563425781939 - -S GTH-SCAN-q6 GTH-MGGA-q6 - 2 4 0 0 - 0.41222718242117 1 -5.96212740474943 - 2 - 0.36438064089501 2 13.13727807062324 -4.24182927515101 - 5.47288765019090 - 0.40723005597209 1 3.70793825371695 - -Cl GTH-SCAN-q7 GTH-MGGA-q7 - 2 5 0 0 - 0.40440557836601 1 -6.39475264481691 - 2 - 0.33924705103320 2 15.22693926564498 -4.93452088783511 - 6.36737430491932 - 0.37724510282192 1 4.33291556104849 - -Ar GTH-SCAN-q8 GTH-MGGA-q8 - 2 6 0 0 - 0.39671344046461 1 -7.06193825137388 - 2 - 0.31847461524853 2 17.24676601119171 -5.58549946584996 - 7.22776926111359 - 0.35251291977940 1 4.97615429648403 - -K GTH-SCAN-q9 GTH-MGGA-q9 - 3 6 0 0 - 0.38221586973835 2 -3.33991536033833 -1.16806584881064 - 2 - 0.30649553543567 2 17.87239807074655 -5.62264400662828 - 7.24825645315145 - 0.31712787583356 2 7.34643826640445 -2.46094562514548 - 2.89992042944576 - -Ca GTH-SCAN-q10 GTH-MGGA-q10 - 4 6 0 0 - 0.36736517234231 2 -4.09720339022897 -1.66163952123648 - 3 - 0.28992519142892 2 20.48520710167015 -7.12978520210316 - 9.17393398210596 - 0.32692986839315 2 5.80990124644633 -0.42875330562260 - 0.48657065110227 - 0.68209098528210 1 0.01947890310074 - -Sc GTH-SCAN-q3 GTH-MGGA-q3 - 2 0 1 0 - 0.77499500775319 1 0.00521438896865 - 3 - 0.60531801385609 3 2.16419886526857 -0.72072617699187 0.31890665339576 - 1.97710034083340 -0.88611554392461 - 1.41854720054750 - 0.87445399559497 2 0.91715529210486 -0.11857942448415 - 0.21458784781306 - 0.45653656558789 1 -3.88870897578923 - -Sc GTH-SCAN-q11 GTH-MGGA-q11 - 4 6 1 0 - 0.38518130728413 2 8.11537843880314 -0.53410623577169 - 3 - 0.34974473387750 2 2.51954589859767 3.02108679226846 - -3.57646920682207 - 0.24666842911000 2 -2.65918607970258 7.99214132329777 - -9.47602738885570 - 0.25451100350162 1 -8.16625478968693 - -Ti GTH-SCAN-q4 GTH-MGGA-q4 - 2 0 2 0 - 0.72683985081003 0 - 3 - 0.53683463477309 3 1.80893759332718 -0.58039317589580 0.86215853729536 - 1.64429036705361 -2.31298969051397 - 3.68547761249439 - 0.78128332902208 2 0.99328341920277 -0.04675777164111 - 0.27801224322727 - 0.41248834493226 1 -4.76243630623038 - -Ti GTH-SCAN-q12 GTH-MGGA-q12 - 4 6 2 0 - 0.38300965389957 2 8.69526962380773 -0.69130398136282 - 3 - 0.32535306838298 2 2.49370385691556 3.69297179681161 - -4.49419494638446 - 0.25460783706014 2 -4.62952832752021 8.87087769105041 - -10.49552627066998 - 0.24470423408872 1 -9.41064468800323 - -V GTH-SCAN-q5 GTH-MGGA-q5 - 2 0 3 0 - 0.69469092635647 0 - 3 - 0.52321673277694 3 2.19372151883872 -0.73573491771736 0.73159117733466 - 1.88429297382944 -1.93302827381022 - 3.08546306838178 - 0.75694189632660 2 1.10623881940895 -0.13643326639878 - 0.31150976372799 - 0.37726223805327 1 -5.82853607170082 - -V GTH-SCAN-q13 GTH-MGGA-q13 - 4 6 3 0 - 0.37910716507788 2 7.47780366970982 -0.35840521121907 - 3 - 0.31555905661542 2 1.84822981690567 4.72569214939990 - -5.78698746671914 - 0.25935654605563 2 -5.96767335891286 9.35863965209375 - -11.05929619201291 - 0.24329511037312 1 -9.49125312787968 - -Cr GTH-SCAN-q6 GTH-MGGA-q6 - 2 0 4 0 - 0.63919208841177 0 - 3 - 0.50423265019241 3 2.11058062714305 -0.87519507745652 0.72676721461709 - 2.09644670895697 -1.85217287508068 - 3.04369220553840 - 0.72643403103230 2 1.15271177257268 -0.10306582664179 - 0.28001784016626 - 0.35170320805491 1 -6.61638034792544 - -Cr GTH-SCAN-q14 GTH-MGGA-q14 - 3 6 5 0 - 0.37891377368661 2 5.67838230842240 -0.67213150884013 - 3 - 0.30579553612902 2 2.61357529851113 4.97446736060341 - -5.99297765032078 - 0.27318147744582 2 -4.48042103453643 7.33141394435422 - -8.65283054509246 - 0.22082513171589 1 -11.19639864126030 - -Mn GTH-SCAN-q7 GTH-MGGA-q7 - 2 0 5 0 - 0.62720843700052 0 - 3 - 0.48212685856804 3 2.91929548629848 -0.94566574115022 0.61776952378721 - 2.62992328260807 -1.61347551700753 - 2.67645610247249 - 0.66865482431027 2 1.35298050375379 -0.10980192971001 - 0.38951841058786 - 0.32911806762507 1 -7.80703851940826 - -Mn GTH-SCAN-q15 GTH-MGGA-q15 - 4 6 5 0 - 0.36570332726314 2 6.14551381477866 -0.36118392914568 - 3 - 0.28746407301469 2 1.70340299247234 6.35684256498601 - -7.81905865606187 - 0.25882455064722 2 -6.45032861475615 7.98335990196429 - -9.42640186623190 - 0.22313243347326 1 -11.61742854648963 - -Fe GTH-SCAN-q8 GTH-MGGA-q8 - 2 0 6 0 - 0.59497243640955 1 0.15776074928985 - 3 - 0.45662067189239 3 3.29500556091648 -1.01065578038415 0.78740207621881 - 2.66952345952892 -2.03777707736257 - 3.28657835745431 - 0.63919804235625 2 1.54297683384667 -0.10530759775326 - 0.33363612751017 - 0.30830676756980 1 -9.15210725198937 - -Fe GTH-SCAN-q16 GTH-MGGA-q16 - 4 6 6 0 - 0.35913133224674 2 6.77550744647402 -0.19360126302093 - 3 - 0.27223705912953 2 0.57071876106084 7.91313814415294 - -9.96305602404581 - 0.25212482614145 2 -7.88700649258342 7.69707955858247 - -9.14311803998193 - 0.22325860074463 1 -12.41264199797850 - -Co GTH-SCAN-q9 GTH-MGGA-q9 - 2 0 7 0 - 0.57671986511277 1 0.05593817047520 - 3 - 0.44185835633123 3 4.59775128119470 -1.11916732095745 0.75294985383339 - 3.00306881785572 -1.94675999852394 - 3.10439593021104 - 0.60419289541378 2 1.88914180270339 -0.05554454999038 - 0.29451564516453 - 0.29353399921384 1 -10.16473877934950 - -Co GTH-SCAN-q17 GTH-MGGA-q17 - 4 6 7 0 - 0.35322455770025 2 4.80574657439179 0.49395017016871 - 3 - 0.26777764990820 2 -0.60996620921204 9.28629469508445 - -11.60569139029857 - 0.27010572973005 2 -6.84521134418516 5.68013254117222 - -6.72368488833237 - 0.22321594070001 1 -12.34836306971833 - -Ni GTH-SCAN-q10 GTH-MGGA-q10 - 2 0 8 0 - 0.55633216876655 1 0.06232913425938 - 3 - 0.42685316253224 3 4.14471021868452 -1.19903906718923 0.73987663558517 - 3.17569630831362 -1.90683967937199 - 3.08769632231583 - 0.58416894936391 2 1.84170335245118 -0.12821911933415 - 0.39118622536806 - 0.27958648826656 1 -11.39410143523798 - -Ni GTH-SCAN-q18 GTH-MGGA-q18 - 4 6 8 0 - 0.34869920831751 2 2.09234130237462 0.67029865454995 - 3 - 0.25550575258922 2 0.51157018720978 9.97022896643679 - -12.53531780960387 - 0.22550275368900 2 -11.13231784499313 12.42956613898768 - -14.78461994214731 - 0.21574809487899 1 -12.65009591696475 - -Cu GTH-SCAN-q11 GTH-MGGA-q11 - 2 0 9 0 - 0.52937086100808 0 - 3 - 0.43193631605802 3 9.74701138784658 -6.47017908504449 1.93596804967349 - 11.49969531363611 -4.99861765385005 - 3.99237947303980 - 0.56314965729272 2 2.53821450361747 -0.78453824918670 - 0.92870411947314 - 0.26450678544392 1 -12.83411593688681 - -Cu GTH-SCAN-q19 GTH-MGGA-q19 - 3 6 10 0 - 0.34513141240952 2 0.11915507790046 1.24956493318503 - 3 - 0.25099971522303 2 0.64060799529159 10.73582307622284 - -13.81150509164210 - 0.22118942411261 2 -13.04149855330490 14.74763879635485 - -17.43706132736230 - 0.21566088569765 1 -12.47878235723445 - -Zn GTH-SCAN-q12 GTH-MGGA-q12 - 2 0 10 0 - 0.50704497116043 0 - 3 - 0.40153914886972 3 11.46099633708794 -8.79185939119227 3.14506021791593 - 16.47812340695654 -8.12056447050132 - 6.45423953500616 - 0.54401594722967 2 2.58674919349177 -0.59303624719383 - 0.70433376491511 - 0.25092539476125 1 -14.48329818412980 - -Zn GTH-SCAN-q20 GTH-MGGA-q20 - 4 6 10 0 - 0.34344346192720 2 0.58333321725601 1.25330713376575 - 3 - 0.23981875136194 2 -1.51528395750202 12.79313494096875 - -16.29937791574543 - 0.25002623770795 2 -9.71906007518479 8.07114301332602 - -9.56306533042868 - 0.20986910614074 1 -14.21273208161458 - -Ga GTH-SCAN-q3 GTH-MGGA-q3 - 2 1 0 0 - 0.55463852914866 0 - 3 - 0.56598504538055 3 2.23001966741711 1.03244461489131 -0.76062659485741 - -2.58616304500501 1.96393548650050 - -1.55877294232350 - 0.64697564990991 2 0.30018816181703 0.61341388294669 - -0.76229424294472 - 0.99426814125348 1 -0.04859753117979 - -Ga GTH-SCAN-q13 GTH-MGGA-q13 - 2 1 10 0 - 0.48748000165387 0 - 3 - 0.41709779009841 3 10.46073570511626 -4.92177219521996 0.87070736240776 - 7.77069232324622 -2.24815175507539 - 1.80474719509459 - 0.57017678242224 2 1.77931291026900 0.19586003491142 - -0.23146392862878 - 0.23810864379511 1 -16.26294626960137 - -Ga GTH-SCAN-q21 GTH-MGGA-q21 - 4 7 10 0 - 0.34120205162763 3 0.72882860036717 1.22192426091086 -0.01548948723758 - 3 - 0.23642785200546 2 -1.07809276702342 12.79313125581300 - -16.90136261497377 - 0.24298688469430 2 -10.29154427200381 8.07114215488146 - -9.57702751659942 - 0.20945902247946 1 -14.25605395706116 - -Ge GTH-SCAN-q4 GTH-MGGA-q4 - 2 2 0 0 - 0.52556815833424 0 - 3 - 0.42311810008549 3 7.55093082921381 -0.58810801282110 -1.44797711818606 - -1.62268263673085 3.73865675952566 - -2.98788007777074 - 0.56722376478040 2 0.89372427980613 0.54687552471069 - -0.67686419026640 - 0.81458072281169 1 0.10923705019027 - -Ge GTH-SCAN-q14 GTH-MGGA-q14 - 2 2 10 0 - 0.48763699035221 0 - 3 - 0.40862243684138 3 10.42414164133329 -4.92175267030526 0.87071709790447 - 7.70582546728927 -2.24818931964501 - 1.72326572904943 - 0.56489069118001 2 1.66797330006742 0.19583384390026 - -0.28354672607687 - 0.23832198254889 1 -16.45818444724735 - -Ge GTH-SCAN-q22 GTH-MGGA-q22 - 4 8 10 0 - 0.32542212840127 2 0.46440278937714 1.37002697241961 - 3 - 0.23609307566819 2 -0.99043777140252 12.79313831289040 - -16.89497856149480 - 0.23274886945907 2 -10.10204412865873 8.07114557853782 - -9.68231938308610 - 0.20708471316172 1 -13.95460037376398 - -As GTH-SCAN-q5 GTH-MGGA-q5 - 2 3 0 0 - 0.49756358270338 0 - 3 - 0.45661995241141 3 5.52809151445502 0.03512558375013 -1.06108404589674 - -1.77384064803365 2.73970245629087 - -2.17567124815527 - 0.55449584313614 2 1.00268523168046 0.62920765244829 - -0.75652915334968 - 0.70376949156275 1 0.26495983351779 - -As GTH-SCAN-q15 GTH-MGGA-q15 - 2 3 10 0 - 0.49107733382017 0 - 3 - 0.39542818933985 3 10.89703458768542 -4.92176410629220 0.87070150076268 - 7.95825691139604 -2.24814399883322 - 1.51899357250338 - 0.54540475644989 2 1.74125147488018 0.19585928487244 - -0.33290321133294 - 0.24038961758601 1 -16.56946787887480 - -As GTH-SCAN-q23 GTH-MGGA-q23 - 4 9 10 0 - 0.31233681015537 2 0.62823915681798 1.16391332504275 - 3 - 0.23792478698882 2 -0.98360422860465 12.79313559001669 - -16.93281702206617 - 0.22200208393605 2 -10.24858542923274 8.07114389569923 - -9.57682654967388 - 0.20222059081950 1 -14.12483572674032 - -Se GTH-SCAN-q6 GTH-MGGA-q6 - 2 4 0 0 - 0.49383949566494 0 - 3 - 0.43351933352727 3 6.53183239440370 -0.22271013948296 -1.19613320221180 - -1.65767725794195 3.08839228992791 - -2.45027636065839 - 0.46899143332560 2 2.27080197283961 0.36533577433885 - -0.43211491280469 - 0.62574203710168 1 0.40321356043132 - -Se GTH-SCAN-q16 GTH-MGGA-q16 - 2 4 10 0 - 0.46346178977026 0 - 3 - 0.37709706358167 3 10.56582587944046 -4.92177985141763 0.87071312880091 - 7.66087310398418 -2.24814940177469 - 1.80040177932238 - 0.52901486576690 2 1.70250131496306 0.19585989779635 - -0.35930063013486 - 0.23783563226612 1 -16.65097869103353 - -Se GTH-SCAN-q24 GTH-MGGA-q24 - 4 10 10 0 - 0.30705080239280 2 0.80978749960217 1.06565710955393 - 3 - 0.23767707480545 2 -0.60758716119710 12.79313757856249 - -17.40391927684417 - 0.21204237534607 2 -10.54966288778807 8.07114336920754 - -9.69016767067254 - 0.20947041197940 1 -12.72349311909969 - -Br GTH-SCAN-q7 GTH-MGGA-q7 - 2 5 0 0 - 0.49358944988428 0 - 3 - 0.43866713548253 3 6.07891296978441 0.33049900166728 -1.23838306975131 - -2.44090695684937 3.19748959176031 - -2.53794060627881 - 0.45167643815299 2 2.45941861816311 0.52275325649975 - -0.61856424831783 - 0.56703506135520 1 0.54405117331293 - -Br GTH-SCAN-q17 GTH-MGGA-q17 - 2 5 10 0 - 0.45831121506855 0 - 3 - 0.38687615846915 3 10.40438703920607 -4.92175639113250 0.87069430270875 - 7.67646162494282 -2.24813858819491 - 1.30263347018729 - 0.51226560531163 2 1.60505213511128 0.19586043882222 - -0.37948627014537 - 0.24220470312393 1 -16.46367024281235 - -Br GTH-SCAN-q25 GTH-MGGA-q25 - 4 11 10 0 - 0.29944472559145 2 0.56634641437314 1.08805536216189 - 3 - 0.24588469282982 2 -0.57141919260903 12.79313909520286 - -18.26327444821829 - 0.19625406117053 2 -11.40524070553986 8.07114196589650 - -9.92838391789047 - 0.20691647858643 1 -13.33018670180434 - -Kr GTH-SCAN-q8 GTH-MGGA-q8 - 2 6 0 0 - 0.49906867642018 0 - 3 - 0.42159717430818 3 6.46539294890223 0.53866348889254 -1.50260314576391 - -3.13839046665929 3.87969977715904 - -3.07929145009533 - 0.43229592525892 2 2.60158459688272 0.70510969123849 - -0.83428007914619 - 0.52334731374771 1 0.63556731309540 - -Kr GTH-SCAN-q18 GTH-MGGA-q18 - 2 6 10 0 - 0.44686408679574 0 - 3 - 0.37502272940973 3 10.29059042369104 -4.92177869417818 0.87071499306728 - 7.69712841066735 -2.24815500482217 - 1.37955434102145 - 0.45581900679516 2 1.95078576759430 0.19585930526421 - -0.28675799515699 - 0.24072398121551 1 -16.89024145803955 - -Kr GTH-SCAN-q26 GTH-MGGA-q26 - 4 12 10 0 - 0.30065035096215 2 0.85833516488058 0.68079127443716 - 3 - 0.22187663793353 2 -0.66318527933674 12.79313004109992 - -17.95816226181608 - 0.33077301448477 2 -10.10604255112921 8.07114389328882 - -9.44778875641294 - 0.20279357472483 1 -14.24120470364036 - -Rb GTH-SCAN-q9 GTH-MGGA-q9 - 3 6 0 0 - 0.48791882549165 2 5.56338962307962 -0.77134371222179 - 3 - 0.28336979558057 2 21.43064879545804 -8.07866053366123 - 10.46853266192891 - 0.28916835092789 2 12.26097908489890 -12.19854445954089 - 14.29911898311131 - 0.54500681935462 1 0.34758455041954 - -Sr GTH-SCAN-q10 GTH-MGGA-q10 - 4 6 0 0 - 0.47879732223235 2 6.77384591730063 -1.02804478953496 - 3 - 0.27336091665839 2 21.47766563243280 -7.89903629606443 - 10.19436213891889 - 0.27720343630344 2 11.75625562537615 -10.96577535480868 - 12.96959145529912 - 0.51814386116737 1 0.31779287977569 - -Y GTH-SCAN-q3 GTH-MGGA-q3 - 2 0 1 0 - 0.61128275892483 2 -1.08079931288453 0.12647277753444 - 3 - 0.79192494418352 3 1.63125599487448 -0.58196321535369 -0.06608830434748 - 1.33367374721376 0.15854554048983 - -0.11452349698161 - 0.92366506869397 2 0.86863505057558 -0.13743890010743 - 0.45921995196520 - 0.66921993387027 2 -1.03733204704364 0.08363509142221 - -0.14332360518149 - -Y GTH-SCAN-q11 GTH-MGGA-q11 - 4 6 1 0 - 0.47546354000593 2 12.17167785956815 -2.09952342786754 - 3 - 0.24399597909012 2 23.04613952374411 -8.32539320147111 - 10.39384586556616 - 0.29010110142212 2 5.85621590732843 -5.85235317955655 - 6.78661373174896 - 0.41513570279863 2 1.17860866917534 -1.31883367615845 - 1.46230635617007 - -Zr GTH-SCAN-q4 GTH-MGGA-q4 - 2 0 2 0 - 0.68119385144480 2 -0.64606234146268 0.07527746359408 - 3 - 0.66362120163926 3 1.48149669858046 -0.94499393266100 0.29585409280501 - 2.39455531987977 -0.76600086660976 - 1.21622694980830 - 0.88012837040534 2 1.08524488030757 -0.15130868422893 - 0.46733650096280 - 0.62851006644983 2 -1.19013388925410 -0.08924397454517 - 0.17401289739063 - -Zr GTH-SCAN-q12 GTH-MGGA-q12 - 4 6 2 0 - 0.48008041708316 2 7.75142573357153 -1.68747439888063 - 3 - 0.25802600868160 2 23.01877902678875 -8.57192801748520 - 10.75708428386692 - 0.28362709971101 2 8.59446798127713 -5.37735279503987 - 6.30252494963558 - 0.56568296435389 2 0.02442285074449 0.27684277097599 - -0.32116682765666 - -Nb GTH-SCAN-q5 GTH-MGGA-q5 - 1 0 4 0 - 0.72641665916458 2 4.15557935617954 0.00354431182290 - 3 - 0.69901023142804 2 1.92364987780589 -0.55864802483390 - 1.67171865516922 - 0.88652074195604 2 0.37071416788516 -0.24861108936159 - 0.64043479173205 - 0.51609328236041 2 -2.93089570653821 0.75587097521404 - -1.63308746361223 - -Nb GTH-SCAN-q13 GTH-MGGA-q13 - 3 6 4 0 - 0.46197470691060 2 26.32475015405279 -4.52693950870152 - 3 - 0.32490337145308 2 -1.16145273250923 3.27790688692824 - -4.28908108548245 - 0.40426034415382 2 -0.66895228864165 -0.90782858536853 - 1.07510275555418 - 0.42508961183960 2 1.49409729605919 -3.43004221876853 - 3.88750532060576 - -Mo GTH-SCAN-q6 GTH-MGGA-q6 - 1 0 5 0 - 0.70786368938019 2 8.30544329457811 0.02711867575564 - 3 - 0.68896289760552 2 2.23075749517436 -0.38826736058655 - 1.04565689197007 - 0.81798551399529 2 0.57196788715278 -0.48949030538931 - 0.91798380204621 - 0.45972532686716 2 -2.76648027937214 3.00196545612148 - -6.86399087047789 - -Mo GTH-SCAN-q14 GTH-MGGA-q14 - 3 6 5 0 - 0.43345901454396 2 28.59259011257328 -4.69175118983028 - 3 - 0.32191463866015 2 0.15406927732725 2.76200502490737 - -3.51903665238583 - 0.41805340279338 2 -0.20048438503456 -0.72874358512329 - 0.86197107266580 - 0.42055476014509 2 1.21685442265414 -2.68646210106647 - 3.03453697205406 - -Tc GTH-SCAN-q7 GTH-MGGA-q7 - 1 0 6 0 - 0.67767838033882 2 13.41493764763925 0.10136874574157 - 3 - 0.71163796811088 2 0.58100124029947 -0.16897091731743 - 0.36228460954424 - 0.75997243699003 2 0.15716690724336 -0.24580721753663 - 0.67243322550503 - 0.52318031736634 2 -6.10525571638944 -0.32714064235049 - 0.74317124017656 - -Tc GTH-SCAN-q15 GTH-MGGA-q15 - 3 6 6 0 - 0.43798517872108 2 27.31413441670715 -4.68120495127917 - 3 - 0.32901307091221 2 -0.41897176054931 3.34056709187867 - -4.31832934525606 - 0.42457595334127 2 -0.23899050928033 -0.82215024179480 - 0.93078703441879 - 0.43205984351764 2 1.21889943677058 -2.67400899386094 - 3.02148379042143 - -Ru GTH-SCAN-q8 GTH-MGGA-q8 - 1 0 7 0 - 0.60052733863889 1 5.07327955635145 - 3 - 0.64896686824371 2 4.61254964411661 -1.80336573818510 - 2.36033129349951 - 0.68429106290460 2 3.27636952048114 -2.42086135293514 - 2.86506581867738 - 0.37969794669303 2 -15.45232954599606 13.58045057909573 - -15.39587849902841 - -Ru GTH-SCAN-q16 GTH-MGGA-q16 - 3 6 7 0 - 0.44080593584205 2 26.81438439378233 -4.83716729506462 - 3 - 0.34392698169643 2 -0.52591384689453 3.71548972887194 - -4.79687601213777 - 0.43010661884711 2 0.06604698635680 -1.27757229442219 - 1.44019112634600 - 0.43872669737878 2 1.50938804023149 -2.94305370287022 - 3.33831211855477 - -Rh GTH-SCAN-q9 GTH-MGGA-q9 - 1 0 8 0 - 0.61576026794173 1 4.90499047877508 - 3 - 0.62176349054540 2 5.13210604933336 -1.92978858518048 - 2.57017264274705 - 0.70343225334837 2 2.58719653112873 -1.27954353461718 - 1.53138438569643 - 0.37292556709510 2 -16.80232996960445 14.71821598792860 - -16.62856499073333 -Rh GTH-SCAN-q17 GTH-MGGA-q17 - 3 6 8 0 - 0.43600800743166 2 26.13440724320014 -5.02459161677956 - 3 - 0.32816317718654 2 -0.44994780702201 3.89280374048607 - -5.00248018341810 - 0.37938129822899 2 -0.94915323206472 -0.00569622228244 - -0.04935845955027 - 0.43380184408510 2 1.57172217643401 -3.01216521902806 - 3.41377308747686 - -Pd GTH-SCAN-q10 GTH-MGGA-q10 - 1 0 9 0 - 0.60717843413470 1 5.34496907140315 - 3 - 0.60027050688277 2 5.43857712832794 -2.06239106271222 - 2.65367487981903 - 0.66879818591265 2 2.79433229667177 -1.51043188125525 - 1.81209651905468 - 0.44002724123548 2 -3.67127736368430 -0.80738901026200 - 0.81809362516177 - -Pd GTH-SCAN-q18 GTH-MGGA-q18 - 2 6 10 0 - 0.42077807918661 2 26.77622554926719 -4.97681316466915 - 3 - 0.32088179229720 2 -0.69690635151099 4.38486464715508 - -5.56542356839915 - 0.41422151653949 2 -0.04615311370011 -1.07795255064736 - 1.18009453044409 - 0.44007046095973 2 1.62509631131583 -3.09368779477406 - 3.50200759007333 - -Ag GTH-SCAN-q11 GTH-MGGA-q11 - 1 0 10 0 - 0.57757006281773 1 -0.01207471951354 - 3 - 0.52864745289612 3 9.59411621540351 -5.27423613668695 0.99704410709328 - 8.43108620254381 -2.57436432595197 - 2.12133879861991 - 0.62811265705902 2 3.90688150318520 -1.68547330060634 - 2.06130142650242 - 0.40282325947992 2 -2.69173370381799 -0.43354845809758 - 0.39191655531787 - -Ag GTH-SCAN-q19 GTH-MGGA-q19 - 3 6 10 0 - 0.40133655627904 3 24.10218394181515 -3.87648142857945 -0.11358832846277 - 3 - 0.30576269818416 2 0.68166154381854 4.27999985237519 - -5.34169023761413 - 0.42235261989375 2 -0.18889881920607 -0.61000021711116 - 0.78600039434288 - 0.46219038174771 2 1.73954022006252 -3.08999990228715 - 3.58176283415872 - -Cd GTH-SCAN-q12 GTH-MGGA-q12 - 2 0 10 0 - 0.55098420881331 1 3.65424961229707 - 3 - 0.49456388889129 3 10.17147207698301 -6.50695551833817 1.80457639488949 - 11.34361957097065 -4.65939800515321 - 3.74131889857402 - 0.60515305494221 2 4.01415726284860 -1.88365225686405 - 2.22889515173529 - 0.37928182820781 2 -6.13438794528560 1.53571042426775 - -1.73886051393722 - -Cd GTH-SCAN-q20 GTH-MGGA-q20 - 4 6 10 0 - 0.40152315212404 2 23.91954794853782 -4.07635486421027 - 3 - 0.32741008305129 2 0.51286208253811 4.28489972383467 - -5.75848114656504 - 0.41283698144115 2 -0.22407834725735 -0.61439998049706 - 0.66185999082531 - 0.46031526971741 2 1.75381802076515 -3.09369991894456 - 3.51177010999664 - -In GTH-SCAN-q3 GTH-MGGA-q3 - 2 1 0 0 - 0.59678468606733 1 5.12929969465072 - 3 - 0.68487042046833 3 0.56230255248497 0.99900353321707 -0.48094094591624 - -2.08660830085484 1.24178174423108 - -0.98563531840584 - 0.76192266605222 2 0.07802864562237 0.42328388619952 - -0.53037186112676 - 1.14693973456500 1 0.02896884670012 - -In GTH-SCAN-q13 GTH-MGGA-q13 - 2 1 10 0 - 0.53255584618264 1 3.32680381569891 - 3 - 0.48258049825989 3 11.26260492621481 -6.57350630128148 1.50686143727491 - 10.95998915611932 -3.89070121565974 - 3.08999070905414 - 0.57066204386852 2 4.75951740037097 -2.21706215606091 - 2.63463427745713 - 0.37939936051545 2 -4.00881060663654 -0.84012855496027 - 0.95363213452593 - -In GTH-SCAN-q21 GTH-MGGA-q21 - 4 7 10 0 - 0.39760791967550 3 24.24732218372502 -4.27702968380851 -0.06874267989417 - 3 - 0.32146433774386 2 0.70787537951102 4.28490911964672 - -5.77533856877572 - 0.40877072346468 2 -0.13957886600851 -0.61441703174717 - 0.66095096661847 - 0.45470352374048 2 1.75108741109583 -3.09368910487340 - 3.55989159118598 - -Sn GTH-SCAN-q4 GTH-MGGA-q4 - 2 2 0 0 - 0.60124554614547 1 6.24988457045899 - 3 - 0.56700689417386 3 1.56153098081338 1.47004469317544 -1.17857899101670 - -3.81475066817602 3.04307345097389 - -2.40956453313151 - 0.63959943189265 2 0.50205889584086 0.40325689171068 - -0.48966768356223 - 0.99094155247032 1 0.08470346835895 - -Sn GTH-SCAN-q14 GTH-MGGA-q14 - 2 2 10 0 - 0.51696730588860 1 3.12791078480496 - 3 - 0.48089913785872 3 11.02819520893651 -6.57350103697060 1.50686077279891 - 10.72141803675497 -3.89070489294927 - 3.01858624781204 - 0.56065714319963 2 4.66022075809836 -2.21706557285019 - 2.57555679327184 - 0.37520990820431 2 -3.93508111356507 -0.84012806030548 - 0.95318590742868 - -Sn GTH-SCAN-q22 GTH-MGGA-q22 - 4 8 10 0 - 0.39261481579787 3 24.12956426509440 -4.60509549185705 -0.08323285130813 - 3 - 0.31982483961254 2 0.71497230348696 4.28490894898846 - -5.74614099742558 - 0.39010582297579 2 -0.11730475675424 -0.61441715519200 - 0.66470078590372 - 0.45399950742600 2 1.74382815737940 -3.09368784936970 - 3.60010642358388 - -Sb GTH-SCAN-q5 GTH-MGGA-q5 - 2 3 0 0 - 0.58748090917862 1 7.88472863421066 - 3 - 0.55708801219664 3 1.40361985887009 1.26142553381847 -0.92323343783903 - -3.13012115471081 2.38377841765215 - -1.89206530257778 - 0.61627715469505 2 0.53786682605304 0.30484402081227 - -0.36876453660382 - 0.88948600781392 1 0.21248190700415 - -Sb GTH-SCAN-q15 GTH-MGGA-q15 - 2 3 10 0 - 0.50694208912309 1 3.19295694773666 - 3 - 0.47714482679816 3 11.19277889385874 -6.57350351891720 1.50686320097674 - 10.70154418520731 -3.89070703474942 - 2.84022924408248 - 0.54116416243833 2 4.67305023950303 -2.21706605830719 - 2.58642284551406 - 0.37995674058556 2 -3.82039603816683 -0.84012853466679 - 0.95108475325586 - -Sb GTH-SCAN-q23 GTH-MGGA-q23 - 4 9 10 0 - 0.38569906970099 3 24.07363186548225 -4.50741321606030 -0.13925809673660 - 3 - 0.32448727739274 2 0.65564446407961 4.28491239531648 - -5.81407842611660 - 0.38418549211407 2 -0.16271314677985 -0.61441766978141 - 0.71759260100701 - 0.45048810358383 2 1.76881287028621 -3.09368860661071 - 3.57328866064150 - -Te GTH-SCAN-q6 GTH-MGGA-q6 - 2 4 0 0 - 0.57308901303139 1 8.66909644349903 - 3 - 0.57602731224382 3 1.40088810040395 0.97877859789941 -0.48630717624061 - -2.05455378705343 1.25563696624420 - -0.99657068593813 - 0.58676060107676 2 0.75737856440784 0.32398535973148 - -0.39253370314658 - 0.81340348247750 1 0.32369785182773 - -Te GTH-SCAN-q16 GTH-MGGA-q16 - 2 4 10 0 - 0.50737257758287 1 3.43064321668279 - 3 - 0.47102762613676 3 11.00239850400785 -6.57351650288477 1.50687153047371 - 10.70104108579399 -3.89071036524696 - 2.68138253960677 - 0.52214004498292 2 4.57917397958350 -2.21706519673302 - 2.59675463023285 - 0.38601846646834 2 -3.81661299603147 -0.84012788662090 - 0.82063693998772 - -Te GTH-SCAN-q24 GTH-MGGA-q24 - 4 10 10 0 - 0.38420217219923 3 23.93440274015951 -4.29896618028090 -0.33284501219742 - 3 - 0.32260468767433 2 0.74378272453610 4.28491225227734 - -5.88827247424977 - 0.34506610193068 2 -0.21352725031533 -0.61441729747200 - 0.67193150957864 - 0.45587994080667 2 1.76534882125884 -3.09368811508470 - 3.67092196454589 - -I GTH-SCAN-q7 GTH-MGGA-q7 - 2 5 0 0 - 0.55931087657576 1 8.06991724291766 - 3 - 0.53355372328389 3 2.30863889139036 1.00391034866979 -0.95915745766393 - -2.85568076251581 2.47652976415959 - -1.96596238617094 - 0.58909595737394 2 0.88481364231319 0.42507050511349 - -0.50531422333979 - 0.74145419547753 1 0.46326125506252 - -I GTH-SCAN-q17 GTH-MGGA-q17 - 2 5 10 0 - 0.50097051336893 1 4.17730630872087 - 3 - 0.46561216575108 3 10.91021359706225 -6.57350992894405 1.50686732373398 - 10.67538274396123 -3.89071085676998 - 2.59615303819664 - 0.49854558125415 2 4.59231945231835 -2.21706420697188 - 2.69647677168099 - 0.39275378403727 2 -3.61595465468627 -0.84012823942326 - 0.57126652069454 - -I GTH-SCAN-q25 GTH-MGGA-q25 - 4 11 10 0 - 0.38300485131149 3 23.77802181022469 -4.41219383391337 -0.49342908924745 - 3 - 0.32299532363495 2 0.95803760336498 4.28491358592674 - -5.99199750978273 - 0.32247469022206 2 -0.21449068617284 -0.61441702796485 - 0.67309872989120 - 0.44794298786458 2 1.77812681226407 -3.09368682497745 - 3.71550802142012 - -Xe GTH-SCAN-q8 GTH-MGGA-q8 - 2 6 0 0 - 0.55962598379623 1 8.01524939279990 - 3 - 0.53069668288042 3 2.23357538852482 1.20035745541461 -0.99849926104168 - -3.17369838528102 2.57811005278015 - -2.04631820378173 - 0.58177048822194 2 0.77697550018984 0.59123264486338 - -0.70104212239022 - 0.68733401267127 1 0.55979136427035 - -Xe GTH-SCAN-q18 GTH-MGGA-q18 - 2 6 10 0 - 0.49837849994175 1 4.79744028268291 - 3 - 0.45932700705199 3 10.81893252151126 -6.57000010691444 1.50999943759823 - 10.58097643297333 -3.88999917656853 - 2.53816150626513 - 0.48080444741377 2 4.59270768043859 -2.21999917344444 - 2.68074309456554 - 0.40767813130125 2 -3.43421200384608 -0.83999990894703 - 0.38653698244315 - -Xe GTH-SCAN-q26 GTH-MGGA-q26 - 4 12 10 0 - 0.38122920252989 3 23.96037285528958 -4.66892496611959 -0.59302443023379 - 3 - 0.32966147476835 2 1.05736351160675 4.28491311646869 - -6.23014350891530 - 0.31730977779587 2 -0.24956587772338 -0.61441658239237 - 0.67281649111062 - 0.44578329576555 2 1.78521300742479 -3.09368824900758 - 3.72458038912081 - -Cs GTH-SCAN-q9 GTH-MGGA-q9 - 3 6 0 0 - 0.54114813289632 2 33.32228784193821 -2.93935974270775 - 4 - 0.45971480646808 2 -3.30304641109692 2.45565848902078 - -3.17924325254478 - 0.36613921584767 2 -5.00484442227433 0.84038758506941 - -1.00647207213919 - 0.76942195986505 1 0.20163900420331 - 0.59705011802397 1 -1.55038684833509 - -Ba GTH-SCAN-q10 GTH-MGGA-q10 - 4 6 0 0 - 0.54093434008228 2 24.46604953299211 -2.41334911720722 - 4 - 0.48218422525955 2 0.04817289711049 1.16931845658151 - -1.49667851486671 - 0.39028509202342 2 0.79664208137821 -1.61683796223315 - 1.90775191396287 - 0.67232192957479 1 0.39636707231752 - 0.30050931248029 1 -19.65383424869350 - -La GTH-SCAN-q3 GTH-MGGA-q3 - NA - -La GTH-SCAN-q11 GTH-MGGA-q11 - 4 6 1 0 - 0.53550406095126 3 20.71181515363948 -1.70963537668515 0.02045461846923 - 4 - 0.53507895711012 2 -0.09401431242339 1.07859800240155 - -1.37815779791752 - 0.31276411373018 2 0.05325565225955 0.67328779446659 - -0.58091193903481 - 0.60938868770102 1 0.34899867966932 - 0.30199573310575 1 -18.54954189723861 - -La GTH-SCAN-q29 GTH-MGGA-q29 - NA - - -Ce GTH-SCAN-q4 GTH-MGGA-q4 - NA - -Ce GTH-SCAN-q12 GTH-MGGA-q12 - 4 6 0 2 - 0.53179382214295 2 18.79927568339344 -0.89622071758303 - 4 - 0.51213531206507 2 1.39641907669620 0.63822087272941 - -1.53776422965558 - 0.42683037132715 2 0.84700592657664 0.82459567136210 - -1.53352825118109 - 0.62318383895792 1 0.16259057979339 - 0.30592648056307 1 -17.22992817782713 - -Ce GTH-SCAN-q30 GTH-MGGA-q30 - 6 12 11 1 - 0.20006243555054 2 148.00680954904675 4.20897599184275 - 4 - 0.24121467728955 2 2.22104314880706 4.21352386898698 - -5.36864247402728 - 0.17309769133041 3 -4.75423492421649 11.78844186418886 0.01475604979747 - -14.00917507983754 -0.03492393563884 - 0.19425831941089 - 0.17185841187904 1 -14.80256492204920 - 0.26566159135703 1 -4.76641788667550 - -Pr GTH-SCAN-q5 GTH-MGGA-q5 - NA - -Pr GTH-SCAN-q13 GTH-MGGA-q13 - 4 6 0 3 - 0.53404087304492 2 18.62963981676527 -0.52805025496507 - 4 - 0.51131334694123 2 1.01939627007531 0.59345114694350 - -1.68495375885184 - 0.47604084967427 2 1.14383132647273 0.81049234421774 - -1.86247654144638 - 0.67359533317807 1 0.04594310979564 - 0.30256843687899 1 -17.98032195879567 - -Pr GTH-SCAN-q31 GTH-MGGA-q31 - NA - - -Nd GTH-SCAN-q6 GTH-MGGA-q6 - NA - -Nd GTH-SCAN-q14 GTH-MGGA-q14 - 4 6 0 4 - 0.52785561722302 2 17.82490203101310 -0.42833591083316 - 4 - 0.48982375305568 2 1.54630447368192 0.83697451799113 - -2.18482297808330 - 0.46783654739446 2 0.75730914387328 0.69854098131033 - -1.65687178390895 - 0.33138350970332 1 -0.36786967531786 - 0.29600540164739 1 -18.52475636382960 - -Nd GTH-SCAN-q32 GTH-MGGA-q32 - NA - - -Pm GTH-SCAN-q7 GTH-MGGA-q7 - NA - -Pm GTH-SCAN-q15 GTH-MGGA-q15 - 4 6 0 5 - 0.52825731095580 2 18.31515391849906 -0.49772612215829 - 4 - 0.48022552982535 2 1.26642406373714 0.98130095150689 - 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GTH-SCAN-q35 GTH-MGGA-q35 - NA - - -Gd GTH-SCAN-q10 GTH-MGGA-q10 - NA - -Gd GTH-SCAN-q18 GTH-MGGA-q18 - 4 6 0 8 - 0.51892463313174 2 17.53229336963887 -0.57380921049336 - 4 - 0.45724298033056 2 1.51953650619254 1.19135687283072 - -3.13658135462005 - 0.45984026317371 2 -0.00700046589166 0.66549137381494 - -1.68072894969996 - 0.49283435278044 1 -0.57844906516934 - 0.27486905388706 1 -21.95400592521245 - -Gd GTH-SCAN-q36 GTH-MGGA-q36 - NA - - -Tb GTH-SCAN-q11 GTH-MGGA-q11 - NA - -Tb GTH-SCAN-q19 GTH-MGGA-q19 - 4 6 0 9 - 0.51109530877887 2 17.63481225439612 -0.76394342074783 - 4 - 0.44367994484355 2 1.76869406659317 1.32962210326202 - -3.39789504230720 - 0.41431467450011 2 0.55528296147188 1.17685556181896 - -2.77678989519581 - 0.47684148820630 1 -0.64324557006166 - 0.26831481264298 1 -22.90805598530437 - -Tb GTH-SCAN-q37 GTH-MGGA-q37 - NA - - -Dy GTH-SCAN-q12 GTH-MGGA-q12 - NA - -Dy GTH-SCAN-q20 GTH-MGGA-q20 - 4 6 0 10 - 0.50891874047108 2 17.01014708874041 -0.93655538949743 - 4 - 0.43676397228105 2 2.01614331862654 1.37231952353372 - -3.50680437174916 - 0.42326178338321 2 0.01598032100300 0.86333541464328 - -2.03997136282862 - 0.46888316103345 1 -0.63441734447371 - 0.26164642381711 1 -23.92063280195019 - -Dy GTH-SCAN-q38 GTH-MGGA-q38 - NA - - -Ho GTH-SCAN-q13 GTH-MGGA-q13 - NA - -Ho GTH-SCAN-q21 GTH-MGGA-q21 - 4 6 0 11 - 0.50704211691889 2 16.80439926060862 -1.15554389226534 - 4 - 0.42895304359711 2 2.10840634558089 1.42219649058900 - -3.62401445522766 - 0.41257444443039 2 0.27386598836175 0.99398822257361 - -2.34986029043455 - 0.44675313444086 1 -0.71697632023890 - 0.25509395616102 1 -25.19972082575081 - -Ho GTH-SCAN-q39 GTH-MGGA-q39 - NA - - -Er GTH-SCAN-q14 GTH-MGGA-q14 - NA - -Er GTH-SCAN-q22 GTH-MGGA-q22 - 4 6 0 12 - 0.50513567058695 2 17.10608398439021 -1.41623628195302 - 4 - 0.41829535752069 2 2.19972432195135 1.54121841640327 - -3.94653268011839 - 0.40861710125044 2 0.03888982954728 0.96870284644503 - -2.29177896186103 - 0.42318953589479 1 -0.93218543464011 - 0.24927516076059 1 -26.72490034445227 - -Er GTH-SCAN-q40 GTH-MGGA-q40 - NA - - -Tm GTH-SCAN-q15 GTH-MGGA-q15 - NA - -Tm GTH-SCAN-q23 GTH-MGGA-q23 - 4 6 0 13 - 0.49262143302017 2 17.61440415573092 -1.54677784370363 - 4 - 0.41126856714484 2 2.16833652319711 1.59600371394264 - -3.95085782375044 - 0.39089715983286 2 -0.09926069791541 0.94100034980205 - -2.22240639479810 - 0.38747066522454 1 -1.25080591984375 - 0.24250454870665 1 -28.14725399363393 - -Tm GTH-SCAN-q41 GTH-MGGA-q41 - NA - - -Yb GTH-SCAN-q16 GTH-MGGA-q16 - NA - -Yb GTH-SCAN-q24 GTH-MGGA-q24 - 4 6 0 14 - 0.50065844629530 2 17.46892840413809 -1.76993521046685 - 4 - 0.39873654483865 2 2.16770292767464 1.85663866902803 - -4.81230493951187 - 0.41348256743556 2 -0.91650603833006 0.69958529820001 - -1.69251658566339 - 0.44813839880173 1 -0.90861281344108 - 0.23853399631468 1 -30.09989472694540 - -Yb GTH-SCAN-q42 GTH-MGGA-q42 - NA - - -Lu GTH-SCAN-q17 GTH-MGGA-q17 - NA - -Lu GTH-SCAN-q25 GTH-MGGA-q25 - 4 6 1 14 - 0.49687414681545 2 17.24263450590224 -1.65419010020638 - 4 - 0.39162183608720 2 2.24264650637170 2.09462470216703 - -5.41043140246025 - 0.39319968260168 2 -0.71122290815083 1.15404013724219 - -2.73100560797165 - 0.43517280925574 1 -1.21612200603765 - 0.23273095318189 1 -32.02757367004946 - -Lu GTH-SCAN-q43 GTH-MGGA-q43 - NA - -Hf GTH-SCAN-q4 GTH-MGGA-q4 - NA - -Hf GTH-SCAN-q12 GTH-MGGA-q12 - 4 6 2 0 - 0.55679901154300 2 15.47408006679326 -2.54702140771789 - 3 - 0.29938168486456 3 -10.89972557696474 27.37263997920244 -14.96156566629152 - -59.73248211809249 38.63060265988352 - -30.82309707685345 - 0.35315034515746 2 -9.66309729678273 9.22329658688864 - -10.91635342633276 - 0.41623221555856 2 -2.74848621869665 0.48133908147615 - -0.54607086483449 - -Ta GTH-SCAN-q5 GTH-MGGA-q5 - 2 0 3 0 - 0.74022997518686 1 3.65755156812711 - 3 - 0.58309469361432 2 2.03175716755106 -1.17236444292595 - 3.07314675954311 - 0.78804239569682 2 0.59378731363708 -0.50065450845341 - 1.17092938013032 - 0.53509474179441 2 -2.20238943060566 0.73493503113050 - -1.67873508875208 - -Ta GTH-SCAN-q13 GTH-MGGA-q13 - 4 6 3 0 - 0.55497889746639 2 13.37801929478030 -2.42169039261807 - 3 - 0.38537262037642 3 -4.44608304563466 4.17648942004319 1.87560512297911 - -2.42243788517990 -4.84279856138194 - 3.84244069315429 - 0.35080928722575 2 -7.60729799491038 8.17895448399971 - -9.67515891522088 - 0.41856942079848 2 -1.11370292015695 -0.87533142907556 - 0.99248834637793 - -W GTH-SCAN-q6 GTH-MGGA-q6 - 2 0 4 0 - 0.70582841038911 1 10.68005593853808 - 3 - 0.45753565793528 2 5.80379140987096 -2.07061802663695 - 2.68405187233769 - 0.72709201695502 2 1.78878930063745 -2.55402676525686 - 3.01762621440497 - 0.50164087883188 2 -10.58976663684390 6.44789397250504 - -7.20160544982664 - -W GTH-SCAN-q14 GTH-MGGA-q14 - 4 6 4 0 - 0.54454919743470 2 13.41950505265795 -2.36862027570439 - 3 - 0.38336039617604 3 -4.14237164221241 3.83542854734846 2.23317786051954 - -1.38101174514330 -5.76604827360107 - 4.57661007396684 - 0.34626006388794 2 -7.46972578382981 8.11232716386136 - -9.59646494141611 - 0.41236265193980 2 -0.95464284783816 -1.06745401648634 - 1.21037681320121 - -Re GTH-SCAN-q7 GTH-MGGA-q7 - 2 0 5 0 - 0.69057760792644 1 8.20692639150030 - 3 - 0.50824209297927 2 2.24176561844730 -1.36659456570691 - 3.62977620150381 - 0.74673362345684 2 0.49748722843166 -0.39095042071372 - 0.98643443661940 - 0.50087945415533 2 -3.69371693266674 0.83544072940421 - -1.90390786142430 - -Re GTH-SCAN-q15 GTH-MGGA-q15 - 4 6 5 0 - 0.53353615897856 2 13.45407369989064 -2.35829599234638 - 3 - 0.38122940507389 3 -3.70428432021459 3.15477898935998 2.85593315924222 - 0.53282723232919 -7.37399484698812 - 5.85121575075904 - 0.34517060298444 2 -7.06279216850277 7.56676127466667 - -8.93296176162084 - 0.40220538565052 2 -0.90010684262317 -1.14916901761712 - 1.30266479606822 - -Os GTH-SCAN-q8 GTH-MGGA-q8 - 2 0 6 0 - 0.64148681481173 1 10.67947834075125 - 3 - 0.52028374484434 2 2.32017574547434 -1.08870740528209 - 2.89841003900423 - 0.70479356771912 2 0.44618465080409 -0.59559990061977 - 1.34719759942689 - 0.47461366032689 2 -4.55237344919386 0.72115603650042 - -1.63805972491073 - -Os GTH-SCAN-q16 GTH-MGGA-q16 - 4 6 6 0 - 0.52392515598121 2 13.45330633023106 -2.34202190813853 - 3 - 0.38009733283569 3 -3.26824842264577 2.36003411502993 3.61101681649151 - 2.79554553839561 -9.32361915942697 - 7.40034468926884 - 0.34378989969654 2 -6.89393191538512 7.52931886529546 - -8.86884233116129 - 0.39311928617118 2 -0.94267425553025 -1.08157032382205 - 1.22579586656822 - -Ir GTH-SCAN-q9 GTH-MGGA-q9 - 2 0 7 0 - 0.64041068586981 1 10.67178383828853 - 3 - 0.51263543042402 2 2.51747932477872 -1.08870663800793 - 2.95354320415143 - 0.69109270733595 2 0.46219671454750 -0.55130307748400 - 1.31575948520618 - 0.46909173685486 2 -4.54620183851977 0.72115637667897 - -1.67540148695866 - -Ir GTH-SCAN-q17 GTH-MGGA-q17 - 4 6 7 0 - 0.51325965740565 2 13.38035580475514 -2.41647105060413 - 3 - 0.37985905975240 3 -2.53425695097328 1.05517540729797 4.67506860970115 - 6.23831599842745 -12.07095742921281 - 9.58004259658097 - 0.33756234588193 2 -6.51016635227749 7.35318511524433 - -8.67197793887544 - 0.37915363659728 2 -0.85598660597592 -1.17534839716837 - 1.33083468961731 - -Pt GTH-SCAN-q10 GTH-MGGA-q10 - 1 0 9 0 - 0.61691537619870 1 11.11204415346701 - 3 - 0.54327031343999 2 2.44777242620634 -1.02259784226066 - 2.71147380333368 - 0.66558297880387 2 0.41145939627285 -0.69557521429949 - 1.64772058722063 - 0.45036971298498 2 -4.55340099848530 0.92707010661899 - -2.08445816273047 - -Pt GTH-SCAN-q18 GTH-MGGA-q18 - 3 6 9 0 - 0.50369374851507 2 8.81185028932735 -0.30251918166958 - 3 - 0.29210327090874 3 -5.97871808320942 24.21289965999992 -13.78967804212236 - -53.70614143772617 35.60479895361355 - -28.25714335205932 - 0.36685767839479 3 -6.66258895897359 7.17066020916068 0.76690369999558 - -7.20745182660050 -1.81482537999368 - 1.31048529074392 - 0.34320902925873 2 -8.58947776953127 9.41012199999454 - -10.68017838627506 - -Au GTH-SCAN-q11 GTH-MGGA-q11 - 1 0 10 0 - 0.58869071796025 1 11.73730209000661 - 3 - 0.53503557083235 2 2.71170826673828 -1.04613409420895 - 2.90837665631278 - 0.63547631782614 2 0.43408097045237 -0.86957317161422 - 2.07632473239417 - 0.43680498348431 2 -4.70017425457052 0.72777090118137 - -1.70464419029238 - -Au GTH-SCAN-q19 GTH-MGGA-q19 - 3 6 10 0 - 0.48769219491242 2 8.00012639264577 0.39527488908544 - 3 - 0.28787484489410 3 -6.04321398399328 26.10502376892614 -15.17622051290466 - -58.40432210251190 39.18482985619110 - -31.08719941661209 - 0.36575913812598 3 -5.85903434689022 4.73144490083833 2.92710627135590 - -0.72517774891052 -6.92679630468182 - 4.89973164744140 - 0.34835474713762 2 -8.80463206368907 9.49191508268646 - -10.78075281613139 - -Hg GTH-SCAN-q12 GTH-MGGA-q12 - 2 0 10 0 - 0.56731404901893 1 8.51097635053330 - 3 - 0.53318985086523 2 7.46966065831776 -2.96994077314363 - 3.85808943133585 - 0.63684155971912 2 3.57518417498281 -1.72297117252412 - 2.03864946366948 - 0.40799533820692 2 -8.61384444063785 5.00756080998050 - -5.67822576862248 - -Hg GTH-SCAN-q20 GTH-MGGA-q20 - 4 6 10 0 - 0.49382936915418 2 7.14000787872537 0.45955487703568 - 3 - 0.29031098035191 3 -5.78961952056910 26.10501825625909 -15.17621364577475 - -58.38986540187874 39.18481671900480 - -31.25754977043387 - 0.36571797087402 3 -5.89430467568131 4.73148318335506 2.92707934980281 - -0.70470526629558 -6.92678065319000 - 4.85689744540969 - 0.35433969704776 2 -8.72559651593240 9.49191369982618 - -10.76234521417668 - -Tl GTH-SCAN-q3 GTH-MGGA-q3 - 2 1 0 0 - 0.63152427767790 1 -1.28319526319998 - 3 - 0.75426095900423 3 1.85106410674505 0.11761530046940 -0.19062740454433 - -0.29953656589393 0.49219608463650 - -0.77288840312871 - 0.90281978163949 2 0.73963340907695 0.24793525301169 - -0.57346996429760 - 1.06225645174850 1 0.33176940358123 - -Tl GTH-SCAN-q13 GTH-MGGA-q13 - 2 1 10 0 - 0.55325008812311 1 12.28190881852818 - 3 - 0.51374273312382 2 7.22561656421948 -2.86300848107439 - 3.72135748660613 - 0.57563528795873 2 4.82361522666976 -3.67332297225501 - 4.35864954614356 - 0.39619484798856 2 -11.04770435198376 6.42159205280044 - -7.28147946015640 - -Tl GTH-SCAN-q21 GTH-MGGA-q21 - 4 7 10 0 - 0.48577474664715 2 7.16195935175582 0.46045239517458 - 3 - 0.28680617296362 3 -5.74923356440729 26.10502944981589 -15.17622248524929 - -58.38202448663104 39.18480947038177 - -31.30682912627588 - 0.36999377852693 3 -5.92654492738632 4.73149465906741 2.92706617638444 - -0.69148060165915 -6.92676920045836 - 4.86973765206206 - 0.35116909240335 2 -8.71785708728703 9.49190847858756 - -10.79169298556124 - -Pb GTH-SCAN-q4 GTH-MGGA-q4 - 2 2 0 0 - 0.62970436462638 1 0.78032753890672 - 3 - 0.70088615490685 3 1.98546178459867 0.06388754185254 -0.19665758337124 - -0.17717114528902 0.50776910496294 - -0.77938357556003 - 0.85306861820247 2 0.84169499037606 0.22860125386457 - -0.53267197410140 - 0.97208943197069 1 0.45393583641003 - -Pb GTH-SCAN-q14 GTH-MGGA-q14 - 2 2 10 0 - 0.53229349882102 1 12.54390274012713 - 3 - 0.49575263490205 2 8.44870536419466 -3.44005548289140 - 4.44558137771294 - 0.56847411477508 2 5.01751056279753 -2.89639794602300 - 3.41871035677377 - 0.40713144505339 2 -6.83977685618024 1.83782664650287 - -2.08418768302402 - -Pb GTH-SCAN-q22 GTH-MGGA-q22 - 4 8 10 0 - 0.47772419152531 2 7.17847031512529 0.43721456753758 - 3 - 0.28504749499117 3 -5.76693586855191 26.10502295182792 -15.17620973158239 - -58.36429558239379 39.18480620668289 - -31.34568764605958 - 0.37068551678997 3 -5.91248522148638 4.73149188860753 2.92706825994288 - -0.70216651438546 -6.92676802566709 - 4.88185617930509 - 0.35016313054057 2 -8.71670931826267 9.49191136932848 - -10.78825407237986 - -Bi GTH-SCAN-q5 GTH-MGGA-q5 - 2 3 0 0 - 0.61658158148056 1 6.69269829948320 - 3 - 0.67933897888214 3 1.37752973866769 0.19895478036263 -0.11491931995202 - -0.49284543743024 0.29671926755964 - -0.46133561444781 - 0.80099477375144 2 0.65258496869605 0.17027017977770 - -0.37496256056603 - 0.93476794276112 1 0.27351376564006 - -Bi GTH-SCAN-q15 GTH-MGGA-q15 - 2 3 10 0 - 0.51046421620475 1 13.35919209053236 - 3 - 0.48121968749020 2 9.54905305123498 -3.94511374876850 - 5.09235749630730 - 0.54899204921359 2 5.63666723767337 -3.17713870855936 - 3.75765340538138 - 0.40024508014750 2 -6.02006883784915 0.92523551832644 - -1.04862552806090 - -Bi GTH-SCAN-q23 GTH-MGGA-q23 - 4 9 10 0 - 0.46825351841932 2 7.16605873003218 0.45597207898924 - 3 - 0.28280713485593 3 -5.76672367537778 26.10501761356083 -15.17620866096991 - -58.39055545037753 39.18480694235685 - -31.34247753892185 - 0.37292763838568 3 -5.89674097890689 4.73149195995497 2.92707002106531 - -0.69614846402099 -6.92677426136704 - 4.87859536098374 - 0.35316747458364 2 -8.69889894489767 9.49191211399932 - -10.77882706019789 - -Po GTH-SCAN-q6 GTH-MGGA-q6 - 2 4 0 0 - 0.59169940875014 1 8.12418515354568 - 3 - 0.80444211128777 3 0.32640403260312 0.10539920824264 0.52809490492417 - 0.72286308113169 -1.36353392983982 - 1.08199923466171 - 0.81539884895088 2 0.13566293889939 0.37530257947171 - -0.44453483368310 - 0.88884783465779 1 0.34680926724182 - -Po GTH-SCAN-q16 GTH-MGGA-q16 - 2 4 10 0 - 0.49643263804237 3 12.96214898743087 0.32905385927588 -0.09731553214765 - 3 - 0.47890591841259 2 9.30854311727499 -3.94512029532912 - 5.12246039972576 - 0.54149806373376 2 5.76019608048410 -3.17707758241093 - 3.73500381450121 - 0.38432315211426 2 -6.12255815687768 0.92523270804374 - -1.05895315729582 - -Po GTH-SCAN-q24 GTH-MGGA-q24 - 4 10 10 0 - 0.45902452193682 2 7.28151583026843 0.30540271741063 - 3 - 0.28006888773264 3 -5.90864444592785 26.10502268121570 -15.17621000744003 - -58.39222164856734 39.18480660633013 - -31.36088915599935 - 0.35997066687257 3 -5.84239077242030 4.73149002436867 2.92707182792688 - -0.69701754995282 -6.92677369988906 - 4.85417395877781 - 0.35395553031436 2 -8.78034895300128 9.49191248344017 - -10.77053266018237 - -At GTH-SCAN-q7 GTH-MGGA-q7 - 2 5 0 0 - 0.57899534473983 1 14.19325723523984 - 3 - 0.67320010369725 3 -0.37881330561290 0.66112687009856 0.27884886478596 - -0.38925586076626 -0.71998608990473 - 0.57140511395210 - 0.64869629678852 2 0.24060609164322 0.32622809305145 - -0.39463032697485 - 0.85317690402220 1 0.36323594980322 - -At GTH-SCAN-q17 GTH-MGGA-q17 - 2 5 10 0 - 0.49715083789927 3 13.04653800010554 0.40054019413768 -0.09944752770213 - 3 - 0.46524736823186 2 9.28897731103590 -3.94511904185517 - 5.11923079890579 - 0.52721636708579 2 5.78566940598575 -3.17707664105262 - 3.75555864383432 - 0.38811403720038 2 -6.16917597337991 0.92523269697729 - -1.05615018626422 - -At GTH-SCAN-q25 GTH-MGGA-q25 - 4 11 10 0 - 0.45203352712252 2 7.26997470314906 0.24215553495711 - 3 - 0.27643867537172 3 -5.87326838435054 26.10502820210140 -15.17621756920536 - -58.39108854365154 39.18481146047162 - -31.49587478382336 - 0.36063913127213 3 -5.88798166402627 4.73149193196076 2.92707126183301 - -0.69886547788470 -6.92677690607329 - 4.80649494690296 - 0.35649087203501 2 -8.76010464379653 9.49191220231676 - -10.87689691382422 - -Rn GTH-SCAN-q8 GTH-MGGA-q8 - 2 6 0 0 - 0.56959378437815 1 16.17184530198749 - 3 - 0.63645261445487 3 -0.58161231964873 0.80312913897933 0.29738558656390 - -0.55308541302676 -0.76784728697418 - 0.60945561130858 - 0.64840664624881 2 0.11356012260837 0.30517335343542 - -0.36388704361521 - 0.80351565159458 1 0.49271853516042 - -Rn GTH-SCAN-q18 GTH-MGGA-q18 - 2 6 10 0 - 0.50590801085340 3 13.10902653335032 0.16870573426918 -0.22228164323012 - 3 - 0.46681949406997 2 9.39793421398754 -3.94511973916101 - 5.00275388955510 - 0.52858350149197 2 5.75092884860063 -3.17707713762872 - 3.69081365043238 - 0.39029394806277 2 -6.02735036801469 0.92523289373261 - -1.05674724503670 - -Rn GTH-SCAN-q26 GTH-MGGA-q26 - 4 12 10 0 - 0.44161406873640 2 7.24823477367077 0.22724618686088 - 3 - 0.27194245874441 3 -5.83860866603572 26.10503894936442 -15.17622130434649 - -58.40242101182506 39.18481762138212 - -31.52343299934067 - 0.36637739559301 3 -5.80734453831938 4.73149316988407 2.92707098201645 - -0.71653299983603 -6.92677758778279 - 4.71886789252062 - 0.37101461363853 2 -8.78293417577731 9.49191230610775 - -10.93092292075056 - - - -################################################################################ -# -# GTH Pseudopotentials optimized for PBE0 -# -# &METHOD -# METHOD_TYPE KOHN-SHAM -# RELATIVISTIC DKH(3) -# &XC -# &XC_FUNCTIONAL PBE0 -# &END XC_FUNCTIONAL -# &END XC -# &END METHOD -# -# &POTENTIAL -# CONFINEMENT_TYPE BARRIER -# CONFINEMENT 200. 4.0 12.0 -# &END POTENTIAL -# -# &POWELL -# WEIGHT_PSIR0 0.0 -# TARGET_POT_SEMICORE [eV] 0.003000 -# TARGET_POT_VALENCE [eV] 0.000300 -# TARGET_POT_VIRTUAL [eV] 0.003000 -# &END -# -# Pseudopotential form -# -# Atom Zcore Zval NC NPS NPP NPD NPF -# 1 H 0 1 2 0 0 0 0 -# 2 He 0 2 2 0 0 0 0 -# 3 Li 2 1 2 1 1 0 0 -# 0 3 4 0 0 0 0 -# 4 Be 2 2 2 1 1 0 0 -# 0 4 4 0 0 0 0 -# 5 B 2 3 2 1 0 0 0 -# 6 C 2 4 2 1 0 0 0 -# 7 N 2 5 2 1 0 0 0 -# 8 O 2 6 2 1 0 0 0 -# 9 F 2 7 2 1 0 0 0 -# 10 Ne 2 8 3 2 1 0 0 -# 11 Na 10 1 1 2 1 0 0 -# 2 9 3 1 1 0 0 -# 12 Mg 10 2 1 2 1 0 0 -# 2 10 3 1 1 0 0 -# 13 Al 10 3 2 2 1 0 0 -# 14 Si 10 4 2 2 1 0 0 -# 15 P 10 5 1 2 1 0 0 -# 16 S 10 6 1 2 1 0 0 -# 17 Cl 10 7 1 2 1 0 0 -# 18 Ar 10 8 2 2 1 0 0 -# 19 K 18 1 1 3 2 1 0 -# 10 9 3 2 2 0 0 -# 20 Ca 18 2 1 3 2 1 0 -# 10 10 2 2 2 1 0 -# 21 Sc 18 3 1 3 2 1 0 -# 10 11 2 2 2 1 0 -# 22 Ti 18 4 0 3 2 1 0 -# 10 12 2 2 2 1 0 -# 23 V 18 5 0 3 2 1 0 -# 10 13 2 2 2 1 0 -# 24 Cr 18 6 0 3 2 1 0 -# 10 14 2 2 2 1 0 -# 25 Mn 18 7 0 3 2 1 0 -# 10 15 2 2 2 1 0 -# 26 Fe 18 8 1 3 2 1 0 -# 10 16 2 2 2 1 0 -# 27 Co 18 9 1 3 2 1 0 -# 10 17 2 2 2 1 0 -# 28 Ni 18 10 1 3 2 1 0 -# 10 18 2 2 2 1 0 -# 29 Cu 28 1 1 3 2 1 0 -# 18 11 0 3 2 1 0 -# 10 19 2 2 2 1 0 -# 30 Zn 28 2 1 3 2 1 0 -# 18 12 0 3 2 1 0 -# 10 20 2 2 2 1 0 -# 31 Ga 28 3 0 3 2 1 0 -# 18 13 2 3 2 1 0 -# 10 21 3 2 2 1 0 -# 32 Ge 28 4 0 3 2 1 0 -# 18 14 0 3 2 1 0 -# 10 22 2 2 2 1 0 -# 33 As 28 5 0 3 2 1 0 -# 18 15 0 3 2 1 0 -# 10 23 2 2 2 1 0 -# 34 Se 28 6 2 3 2 1 0 -# 18 16 0 3 2 1 0 -# 10 24 2 2 2 1 0 -# 35 Br 28 7 1 3 2 1 0 -# 18 17 0 3 2 1 0 -# 10 25 2 2 2 1 0 -# 36 Kr 28 8 0 3 2 1 0 -# 18 18 1 3 2 1 0 -# 10 26 2 2 2 1 0 -# 37 Rb 36 1 2 3 2 1 0 -# 28 9 2 2 2 1 0 -# 38 Sr 36 2 2 3 2 1 0 -# 28 10 2 2 2 1 0 -# 39 Y 36 3 2 3 2 2 0 -# 28 11 3 2 2 2 0 -# 40 Zr 36 4 2 3 2 2 0 -# 28 12 3 2 2 2 0 -# 41 Nb 36 5 2 2 2 2 0 -# 28 13 2 2 2 2 0 -# 42 Mo 36 6 2 2 2 2 0 -# 28 14 2 2 2 2 0 -# 43 Tc 36 7 2 2 2 2 0 -# 28 15 2 2 2 2 0 -# 44 Ru 36 8 1 2 2 2 0 -# 28 16 2 2 2 2 0 -# 45 Rh 36 9 1 2 2 2 0 -# 28 17 2 2 2 2 0 -# 46 Pd 36 10 1 2 2 2 0 -# 28 18 2 2 2 2 0 -# 47 Ag 46 1 1 3 2 1 0 -# 36 11 1 3 2 2 0 -# 28 19 3 2 2 2 0 -# 48 Cd 46 2 1 3 2 1 0 -# 36 12 1 3 2 2 0 -# 28 20 3 2 2 2 0 -# 49 In 46 3 1 3 2 1 0 -# 36 13 1 3 2 2 0 -# 28 21 3 2 2 2 0 -# 50 Sn 46 4 1 3 2 1 0 -# 36 14 1 3 2 2 0 -# 28 22 3 2 2 2 0 -# 51 Sb 46 5 2 3 2 1 0 -# 36 15 1 3 2 2 0 -# 28 23 3 2 2 2 0 -# 52 Te 46 6 2 3 2 1 0 -# 36 16 1 3 2 2 0 -# 28 24 3 2 2 2 0 -# 53 I 46 7 1 3 2 1 0 -# 36 17 1 3 2 2 0 -# 28 25 3 2 2 2 0 -# 54 Xe 46 8 1 3 2 1 0 -# 36 18 1 3 2 2 0 -# 28 26 3 2 2 2 0 -# 55 Cs 54 1 0 3 2 1 0 -# 46 9 2 2 2 1 1 -# 56 Ba 54 2 1 3 2 1 0 -# 46 10 3 2 2 1 1 -# 57 La 54 3 -# 46 11 3 2 2 1 1 -# 28 29 -# 58 Ce 54 4 -# 46 12 2 2 2 1 1 -# 28 30 2 2 3 1 1 -# 59 Pr 54 5 -# 46 13 2 2 2 1 1 -# 28 31 -# 60 Nd 54 6 -# 46 14 2 2 2 1 1 -# 28 32 -# 61 Pm 54 7 -# 46 15 2 2 2 1 1 -# 28 33 -# 62 Sm 54 8 -# 46 16 2 2 2 1 1 -# 28 34 -# 63 Eu 54 9 -# 46 17 2 2 2 1 1 -# 28 35 -# 64 Gd 54 10 -# 46 18 2 2 2 1 1 -# 28 36 -# 65 Tb 54 11 -# 46 19 2 2 2 1 1 -# 28 37 -# 66 Dy 54 12 -# 46 20 2 2 2 1 1 -# 28 38 -# 67 Ho 54 13 -# 46 21 2 2 2 1 1 -# 28 39 -# 68 Er 54 14 -# 46 22 2 2 2 1 1 -# 28 40 -# 69 Tm 54 15 -# 46 23 2 2 2 1 1 -# 28 41 -# 70 Yb 54 16 -# 46 24 2 2 2 1 1 -# 28 42 -# 71 Lu 54 17 -# 46 25 2 2 2 1 1 -# 28 43 -# 72 Hf 68 4 -# 60 12 2 3 2 2 0 -# 73 Ta 68 5 1 2 2 2 0 -# 60 13 2 3 2 2 0 -# 74 W 68 6 1 2 2 2 0 -# 60 14 2 3 2 2 0 -# 75 Re 68 7 1 2 2 2 0 -# 60 15 2 3 2 2 0 -# 76 Os 68 8 1 2 2 2 0 -# 60 16 2 3 2 2 0 -# 77 Ir 68 9 1 2 2 2 0 -# 60 17 2 3 2 2 0 -# 78 Pt 68 10 1 2 2 2 0 -# 60 18 2 3 2 2 0 -# 79 Au 78 1 2 3 3 0 0 -# 68 11 1 2 2 2 0 -# 60 19 2 3 3 2 0 -# 80 Hg 78 2 1 3 2 1 0 -# 68 12 1 2 2 2 0 -# 60 20 2 3 3 2 0 -# 81 Tl 78 3 1 3 2 1 0 -# 68 13 1 2 2 2 0 -# 60 21 2 3 3 2 0 -# 82 Pb 78 4 1 3 2 1 0 -# 68 14 2 2 2 2 0 -# 60 22 2 3 3 2 0 -# 83 Bi 78 5 1 3 2 1 0 -# 68 15 3 2 2 2 0 -# 60 23 2 3 3 2 0 -# 84 Po 78 6 2 3 2 1 0 -# 68 16 3 2 2 2 0 -# 60 24 2 3 3 2 0 -# 85 At 78 7 1 3 2 1 0 -# 68 17 3 2 2 2 0 -# 60 25 2 3 3 2 0 -# 86 Rn 78 8 1 3 2 1 0 -# 68 18 3 2 2 2 0 -# 60 26 2 3 3 2 0 -# -# -# Current maximal deviations [eV] -# -# Atom Q SC VA U1 -# 1 H 1 == -0.000079 0.000074 ***** -# 0.000182 -# 2 He 2 == -0.000267 0.000094 ***** -# 0.000274 -# 3 Li 1 == 0.000300 -0.003000 ***** -# -0.002617 -# 0.002054 -# 3 Li 3 0.002271 -0.000165 -0.000394 ***** -# 0.000285 -# 0.000247 -# 4 Be 2 == 0.000300 -0.003269 ***** -# 0.001647 -# 0.000989 -# 4 Be 4 -0.001114 -0.000190 0.000051 ***** -# 0.002368 -# 0.000077 -# 5 B 3 == 0.000070 -0.000797 ***** -# 0.000269 0.000496 -# -0.000082 -# 6 C 4 == 0.000095 -0.000939 ***** -# 0.000096 -0.000058 -# 0.000435 -# 7 N 5 == 0.000227 -0.000477 ***** -# 0.000099 0.000156 -# -0.000104 -# 8 O 6 == 0.000245 -0.000306 ***** -# 0.000280 0.000098 -# 0.000137 -# 9 F 7 == -0.000024 0.000581 ***** -# 0.000086 0.000629 -# -0.001079 -# 10 Ne 8 == 0.000084 0.000518 ***** -# 0.000297 0.000113 -# 0.000360 - -# 11 Na 1 == -0.000385 0.026817 **** -# -0.002998 -# -0.013650 -# 11 Na 9 -0.002999 0.000299 0.000449 **** -# 0.002877 -0.003013 -# -0.000005 -# 12 Mg 2 == 0.000340 -0.016184 **** -# 0.003003 -# 0.012770 -# 12 Mg 10 -0.003006 0.000281 0.000078 **** -# 0.003007 -0.003304 -# 0.000095 -# 13 Al 3 == 0.000383 -0.0-7049 ** -# 0.000406 -0.011027 -# 0.005102 -# 14 Si 4 == 0.000315 -0.006977 ** -# 0.000328 -0.004060 -# 0.003694 -# 15 P 5 == 0.000306 -0.006590 ** -# 0.000296 -0.004247 -# 0.003638 -# 16 S 6 == 0.000274 -0.006104 **** -# 0.000110 -0.001877 -# -0.000095 -# 17 Cl 7 == 0.000278 -0.005328 **** -# 0.000317 -0.001324 -# -0.001693 -# 18 Ar 8 == 0.000308 -0.005344 **** -# -0.000276 -0.001450 -# -0.001307 -# 19 K 1 == 0.000330 0.066885 **** -# -0.022629 -# 0.253242 -# 19 K 9 0.000291 0.000300 -0.004291 **** -# 0.001706 0.001177 -# 0.000577 -# 20 Ca 2 == -0.000413 0.044289 * -# -0.002814 -# -0.002994 -# 20 Ca 10 -0.003452 0.000339 0.004415 * -# 0.003185 -0.010806 -# 21 Sc 3 == -0.000483 0.028771 * -# -0.000342 -0.002994 -# 0.006830 -# 21 Sc 11 -0.008451 0.000961 -0.006655 * -# 0.005026 0.000425 0.004022 -# 0.004074 -# 22 Ti 4 == -0.000358 0.019412 * -# -0.000332 -0.003387 -# 0.001839 -# 22 Ti 12 -0.009953 0.001332 -0.001430 * -# 0.005250 0.000534 0.066246 -# 0.004397 -# 23 V 5 == -0.000325 0.005730 * -# -0.000308 -0.004028 -# 0.002874 -# 23 V 13 -0.009869 0.001372 -0.001399 * -# 0.006187 0.000574 0.054127 -# 0.003164 -# 24 Cr 6 == -0.000338 -0.001578 * -# -0.000304 0.003373 -# 0.007050 -# 24 Cr 14 -0.011607 0.001674 -0.002016 * -# 0.007330 0.000600 0.071367 -# 0.003597 -# 25 Mn 7 == -0.000354 0.009827 * -# -0.000312 -0.002934 -# -0.000303 -# 25 Mn 15 -0.009553 0.001536 -0.000551 * -# 0.005229 0.000616 0.055041 -# 0.001822 -# 26 Fe 8 == -0.000504 0.004996 * -# -0.000352 -0.005435 -# 0.000417 -# 26 Fe 16 -0.004833 0.000613 0.000613 * -# 0.003595 0.000368 0.015586 -# 0.001281 -# 27 Co 9 == -0.000319 0.008725 * -# -0.000307 -0.002813 -# 0.001687 -# 27 Co 17 -0.004721 0.000665 0.000286 * -# 0.003728 0.000392 0.021624 -# 0.001000 -# 28 Ni 10 == -0.000309 0.005117 * -# -0.000301 -0.002992 -# 0.000441 -# 28 Ni 18 -0.005513 0.000784 -0.000854 * -# 0.003521 0.000388 0.017120 -# 0.001358 -# 29 Cu 1 == -0.000354 -0.001128 * -# -0.883919 -# 0.007753 -# 29 Cu 11 == -0.000356 -0.003956 * -# -0.000309 0.002971 -# 0.005224 -# 29 Cu 19 -0.003977 0.000417 -0.001045 * -# 0.003529 0.000319 0.000617 -# 0.001789 -# 30 Zn 2 == -0.000057 0.010936 * -# 0.002906 -# 0.002412 -# 30 Zn 12 == -0.000390 -0.003410 * -# -0.000318 0.001956 -# 0.003703 -# 30 Zn 20 -0.003838 0.000478 -0.000168 * -# 0.003301 0.000342 0.007996 -# 0.000907 -# 31 Ga 3 == -0.000247 -0.005862 * -# -0.000312 -0.002462 -# 0.000215 -# 31 Ga 13 0.002940 0.000310 -0.003193 * -# 0.000325 0.000958 -# 0.003267 -# 31 Ga 21 -0.004021 0.000802 -0.000150 * -# -0.004016 0.001502 0.003913 -# 0.002552 -# 32 Ge 4 == 0.000314 -0.004315 * -# 0.000326 -0.006411 -# 0.002586 -# 32 Ge 14 0.007277 0.000532 -0.006949 * -# 0.001151 -0.013744 -# 0.027354 -# 32 Ge 22 -0.006528 0.000802 -0.005377 * -# -0.005008 0.002313 0.001290 -# 0.008922 -# 33 As 5 == 0.000304 -0.009529 * -# 0.000311 -0.007238 -# 0.002508 -# 33 As 15 0.003837 0.000435 -0.003100 * -# 0.000793 -0.019526 -# 0.056403 -# 33 As 23 -0.003822 0.000451 -0.015342 * -# -0.003836 0.001062 -0.001265 -# 0.021080 -# 34 Se 6 == 0.000306 -0.009876 * -# 0.000310 -0.004722 -# 0.001943 -# 34 Se 16 0.003381 0.000348 -0.013598 * -# 0.000625 -0.030949 -# 0.113458 -# 34 Se 24 -0.002595 0.000519 -0.025412 * -# -0.006557 0.002001 -0.001372 -# 0.036767 -# 35 Br 7 == 0.000298 -0.016801 * -# 0.000306 -0.002946 -# 0.002023 -# 35 Br 17 0.003263 0.000349 -0.018077 * -# 0.000668 -0.033373 -# 0.156224 -# 35 Br 25 -0.004470 0.000514 -0.057728 * -# -0.006189 0.001909 -0.001686 -# 0.046502 -# 36 Kr 8 == 0.000277 -0.017155 * -# 0.000233 -0.002558 -# 0.002486 -# 36 Kr 18 0.003998 0.000413 -0.053304 * -# 0.001263 -0.024153 -# 0.137859 -# 36 Kr 26 0.007411 -0.000284 -0.021501 * -# 0.002027 -0.000864 -0.010729 -# 0.084699 -# 37 Rb 1 == 0.000323 -0.002641 -# -0.002840 -# -0.001891 -# 37 Rb 9 -0.008388 0.000790 0.000066 -# 0.007246 0.001147 -# 0.001123 -# 38 Sr 2 == -0.000342 0.017220 -# -0.002851 -# -0.001431 -# 38 Sr 10 -0.003640 0.000360 -0.001810 -# 0.003292 0.000325 -# 0.002453 -# 39 Y 3 == -0.000628 -0.052196 -# -0.000494 -0.005344 -# 0.036977 -# 39 Y 11 -0.008187 0.001007 -0.000805 -# 0.006409 0.000460 -0.002724 -# 0.010329 -# 40 Zr 4 == -0.000396 -0.023480 -# -0.000349 -0.004677 -# 0.007556 -# 40 Zr 12 -0.010097 0.001150 0.001133 -# 0.009010 0.000608 0.004501 -# 0.007922 -# 41 Nb 5 == -0.000335 0.013270 -# -0.000319 0.035550 -# 0.001383 -# 41 Nb 13 -0.003937 0.000453 -0.003478 -# 0.002743 0.000371 0.025310 -# 0.004523 -# 42 Mo 6 == -0.000343 0.024989 -# -0.000329 -0.003388 -# 0.004907 -# 42 Mo 14 -0.003391 0.000421 -0.003222 -# -0.003054 0.000357 0.019470 -# 0.003454 -# 43 Tc 7 == -0.000398 0.000920 -# -0.000322 0.012189 -# 0.015108 -# 43 Tc 15 -0.003454 0.000391 -0.002617 -# 0.002985 0.000332 0.015366 -# 0.003975 -# 44 Ru 8 == 0.000303 -0.012859 -# -0.000116 -0.003339 -# 0.006780 -# 44 Ru 16 -0.001902 0.000050 0.000293 -# 0.002809 -0.000213 -0.001927 -# 0.001119 -# 45 Rh 9 == -0.000410 -0.006436 -# -0.000354 -0.008511 -# 0.006509 -# 45 Rh 17 -0.004118 0.000567 -0.000665 -# 0.003436 0.000406 0.038080 -# 0.005043 -# 46 Pd 10 == 0.000311 -0.003759 -# 0.000308 0.002989 -# 0.005239 -# 46 Pd 18 -0.004742 0.000518 -0.001972 -# 0.003415 0.000344 0.006412 -# 0.004708 -# 47 Ag 1 == 0.000257 -0.089911 -# -0.003703 -# -0.003586 -# 47 Ag 11 == 0.000330 -0.009561 -# 0.000312 0.013253 -# 0.004943 -# 47 Ag 19 -0.004515 0.000479 -0.004348 -# 0.003424 0.000345 -0.003683 -# 0.006126 -# 48 Cd 2 == 0.000306 0.009731 -# -0.002861 -# -0.001094 -# 48 Cd 12 == 0.000454 -0.007570 -# 0.000339 0.002515 -# 0.005710 -# 48 Cd 20 0.005413 -0.000525 0.000556 -# -0.003429 -0.000348 -0.016180 -# 0.006812 -# 49 In 3 == 0.000329 -0.007988 -# 0.000346 -0.004400 -# 0.003955 -# 49 In 13 -0.004205 -0.000332 -0.003767 -# -0.000373 0.001880 -# 0.002171 -# 49 In 21 0.004427 -0.000724 -0.002230 -# 0.004860 -0.001516 -0.001662 -# -0.018189 0.018587 -# 50 Sn 4 == 0.000307 -0.006284 -# 0.000319 -0.008182 -# 0.001209 -# 50 Sn 14 0.004486 0.000369 -0.015239 -# 0.000584 -0.018430 -# 0.041183 -# 50 Sn 22 0.004225 -0.000385 -0.005843 -# 0.003234 -0.000478 -0.003678 -# -0.004945 0.036772 -# 51 Sb 5 == 0.000310 -0.008320 -# 0.000319 -0.007916 -# 0.002857 -# 51 Sb 15 0.006427 0.000484 -0.027728 -# 0.001114 -0.038882 -# 0.114973 -# 51 Sb 23 0.003902 -0.000333 -0.011652 -# 0.002911 -0.000445 -0.004907 -# -0.004520 0.062598 -# 52 Te 6 == 0.000318 -0.011898 -# 0.000264 -0.006165 -# 0.001576 -# 52 Te 16 0.005580 0.000440 -0.040527 -# 0.001093 -0.052836 -# 0.208857 -# 52 Te 24 0.007634 -0.000485 -0.016484 -# 0.007835 -0.001027 -0.007216 -# -0.004902 0.098846 -# 53 I 7 == 0.000303 -0.013421 -# 0.000222 -0.005808 -# 0.001086 -# 53 I 17 0.007768 0.000614 -0.064791 -# 0.001725 -0.055220 -# 0.285211 -# 53 I 25 0.003705 0.000354 -0.022487 -# -0.005417 0.001023 -0.008522 -# 0.004072 0.133061 -# 54 Xe 8 == 0.000253 -0.018048 -# 0.000255 -0.005025 -# -0.002591 -# 54 Xe 18 0.006737 0.000595 -0.093164 -# 0.001719 -0.053708 -# 0.349362 -# 54 Xe 26 0.004818 -0.000373 -0.034120 -# 0.007575 -0.001120 -0.007739 -# -0.004866 0.165298 -# 55 Cs 1 == -0.000336 0.001179 -# 0.316939 -# -0.002995 -# 55 Cs 9 0.006924 -0.000661 -0.002915 -# 0.000116 -0.000641 -# 0.000153 -# 56 Ba 2 == 0.000394 -0.050285 -# 0.003053 -# 0.003111 -# 56 Ba 10 0.002251 -0.000235 -0.003967 -# -0.001342 0.011415 -# 0.001386 -# 57 La 3 NA -# 57 La 11 0.003458 -0.000400 -0.007017 -# -0.002976 -0.000345 0.031042 -# 0.001122 -# 0.002372 -# 57 La 29 NA -# 58 Ce 4 NA -# 58 Ce 12 -0.002690 0.000477 -0.002189 -# 0.004359 0.000389 0.012204 -# 0.001795 -# 0.006407 -# 58 Ce 30 -0.004002 -0.003255 -0.001825 -# 0.036343 -0.000590 -0.000617 -# 0.004502 -0.000466 0.003275 -# -0.068549 0.015337 -# -0.011050 -# 59 Pr 5 NA -# 59 Pr 13 -0.003761 0.000764 -0.001509 -# 0.012790 0.000374 0.021743 -# 0.002910 -# 0.002363 -# 59 Pr 31 NA -# 60 Nd 6 NA -# 60 Nd 14 -0.003263 -0.000390 -0.001408 -# -0.006619 -0.000336 0.042030 -# -0.074899 -# 0.002410 -# 60 Nd 32 NA -# 61 Pm 7 NA -# 61 Pm 15 -0.003318 0.000821 -0.000861 -# 0.009231 0.000370 -0.009325 -# 0.021655 -# 0.002156 -# 61 Pm 33 NA -# 62 Sm 8 NA -# 62 Sm 16 0.003410 -0.000536 -0.001441 -# -0.005200 -0.000334 -0.012178 -# -0.006782 -# 0.002746 -# 62 Sm 34 NA -# 63 Eu 9 NA -# 63 Eu 17 0.003034 -0.000054 0.000534 -# -0.003589 -0.000017 0.031078 -# 0.001254 -# 0.001521 -# 63 Eu 35 NA -# 64 Gd 10 NA -# 64 Gd 18 -0.004086 0.001171 -0.000935 -# 0.013461 0.000317 -0.036808 -# -0.002166 -# 0.003244 -# 64 Gd 36 NA -# 65 Tb 11 NA -# 65 Tb 19 -0.003192 0.000437 0.000518 -# 0.005314 0.000318 -0.014629 -# -0.000230 -# 0.001236 -# 65 Tb 37 NA -# 66 Dy 12 NA -# 66 Dy 20 -0.001015 -0.000157 0.000103 -# -0.003112 -0.000108 0.014060 -# -0.002233 -# 0.001359 -# 66 Dy 38 NA -# 67 Ho 13 NA -# 67 Ho 21 0.003899 -0.000570 -0.000686 -# -0.004860 -0.000312 0.009384 -# -0.002971 -# 0.001653 -# 67 Ho 39 NA -# 68 Er 14 NA -# 68 Er 22 -0.003352 0.000453 -0.000107 -# 0.004667 0.000314 0.000832 -# 0.002987 -# 0.001020 -# 68 Er 40 NA -# 69 Tm 15 NA -# 69 Tm 23 -0.003122 0.000632 0.000286 -# 0.005862 0.000323 0.016656 -# 0.002589 -# 0.000603 -# 69 Tm 41 NA -# 70 Yb 16 NA -# 70 Yb 24 -0.004869 0.000760 -0.000250 -# 0.005830 0.000315 -0.002985 -# 0.002528 -# 0.000615 -# 70 Yb 42 NA -# 71 Lu 17 NA -# 71 Lu 25 0.003468 -0.000591 0.000637 -# -0.005637 -0.000309 -0.012011 -# 0.001502 -# 0.000163 -# 71 Lu 43 NA -# 72 Hf 4 NA -# 72 Hf 12 0.002292 -0.000551 0.002912 -# -0.003826 -0.000502 -0.020036 -# -0.000748 -# -0.004834 -# 73 Ta 5 == -0.000568 0.017279 -# -0.000495 -0.126394 -# 0.004250 -# -0.008757 -# 73 Ta 13 0.003224 -0.000382 -0.000582 -# -0.003190 -0.000371 -0.000647 -# -0.000949 -# -0.001766 -# 74 W 6 == 0.000390 -0.008386 -# 0.000369 0.002294 -# 0.010021 -# -0.015045 -# 74 W 14 0.000921 0.000331 -0.000731 -# -0.002422 0.000360 0.005678 -# -0.001128 -# -0.001107 -# 75 Re 7 == -0.000386 0.012280 -# -0.000367 -0.063110 -# 0.004324 -# 0.000479 -# 75 Re 15 0.003164 -0.000315 -0.001053 -# -0.003231 -0.000309 0.010886 -# -0.000960 -# -0.000266 -# 76 Os 8 == -0.000533 0.007402 -# -0.000438 -0.128236 -# 0.002108 -# 0.006937 -# 76 Os 16 0.003138 -0.000355 -0.000735 -# -0.003453 -0.000355 0.015212 -# -0.000866 -# -0.000495 -# 77 Ir 9 == -0.000310 0.006879 -# -0.000305 -0.002918 -# 0.004563 -# 0.002507 -# 77 Ir 17 0.002792 -0.000324 -0.000654 -# -0.002980 -0.000297 0.011254 -# -0.001034 -# -0.000648 -# 78 Pt 10 == -0.000429 0.006154 -# -0.000399 -0.095263 -# 0.003805 -# 0.001061 -# 78 Pt 18 -0.002852 0.000307 -0.002012 -# 0.002298 0.000053 -0.004733 -# 0.001205 -# 0.002188 -# 79 Au 1 == -0.000284 0.135521 -# -0.002772 -# -0.091627 -# 0.079648 -# 79 Au 11 == -0.000321 0.004928 -# -0.000313 0.001274 -# 0.003532 -# 0.002561 -# 79 Au 19 0.004930 -0.000593 0.001786 -# -0.002543 -0.000480 -0.115231 -# 0.001259 -# -0.002290 -# 80 Hg 2 == -0.000320 0.047410 -# -0.002629 -# -0.004988 -# 0.038852 -# 80 Hg 12 == 0.000326 -0.006633 -# 0.000323 0.002313 -# 0.005522 -# 0.006409 -# 80 Hg 20 0.009148 -0.000847 0.004555 -# -0.004557 -0.000671 -0.080206 -# 0.000578 -# -0.005663 -# 81 Tl 3 == -0.000391 0.004054 -# -0.000517 0.026884 -# -0.027701 -# 0.006012 -# 81 Tl 13 -0.004189 -0.000317 -0.001289 -# -0.000346 0.005044 -# 0.003524 -# 0.001247 -# 81 Tl 21 0.003078 -0.000333 -0.000222 -# -0.001793 -0.000376 -0.000949 -# -0.004820 0.008576 -# -0.000016 -# 82 Pb 4 == -0.000356 -0.008267 -# -0.000654 0.015572 -# -0.018625 -# -0.000639 -# 82 Pb 14 -0.003290 -0.000306 -0.006330 -# -0.000329 0.001793 -# 0.002032 -# 0.003479 -# 82 Pb 22 0.004895 -0.000418 -0.002846 -# -0.003544 -0.000647 -0.011376 -# -0.009230 0.026538 -# 0.007384 -# 83 Bi 5 == -0.000332 -0.002826 -# -0.000491 0.004425 -# -0.036344 -# 0.007958 -# 83 Bi 15 -0.002650 -0.000299 -0.008582 -# -0.000305 -0.001257 -# 0.002197 -# 0.006405 -# 83 Bi 23 0.003720 -0.000299 -0.003819 -# 0.002225 -0.000281 -0.022883 -# -0.003193 0.061347 -# 0.023712 -# 84 Po 6 == 0.000312 0.015026 -# 0.000334 -0.016249 -# 0.001975 -# 0.024784 -# 84 Po 16 0.005237 0.000355 -0.003085 -# 0.000713 -0.011897 -# 0.036537 -# 0.017263 -# 84 Po 24 0.004375 -0.000343 -0.004521 -# 0.003530 0.000004 -0.038334 -# -0.003815 0.118788 -# 0.047465 -# 85 At 7 == 0.000305 0.009696 -# 0.000334 -0.008502 -# 0.003003 -# 0.030169 -# 85 At 17 0.006833 0.000480 -0.045814 -# 0.000940 -0.014857 -# 0.072774 -# 0.026120 -# 85 At 25 0.004837 -0.000219 -0.010083 -# -0.003345 0.000558 -0.043980 -# -0.001644 0.179119 -# 0.067330 -# 86 Rn 8 == 0.000298 0.000954 -# 0.000325 -0.007530 -# 0.002662 -# 0.030107 -# 86 Rn 18 0.004387 0.000347 0.009540 -# 0.000713 -0.028561 -# 0.150900 -# 0.044301 -# 86 Rn 26 0.005782 -0.000184 -0.017040 -# 0.007044 0.000006 -0.053189 -# -0.006072 0.250592 -# 0.085544 -# -######################################################################################## -H GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.20049539759096 2 -4.17780338804233 0.72403926676805 - 0 - -He GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.20017329365474 2 -9.12067000075613 1.70208358301703 - 0 - -Li GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.75964758929012 2 -1.83262116138068 0.29335392083572 - 2 - 0.66664011365615 1 1.82533389506510 - 1.13193056174044 1 -0.00537714127161 - -Li GTH-PBE0-q3 GTH-HYB-q3 - 3 0 0 0 - 0.39993081344993 4 -14.08530415833642 9.62537018875649 -1.78457296864557 0.08549008664035 - 0 - -Be GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.73771831383601 2 -2.57865188827570 0.35848616355850 - 2 - 0.52867288859104 1 3.05853373603160 - 0.65400238666770 1 0.10892671053926 - -Be GTH-PBE0-q4 GTH-HYB-q4 - 4 0 0 0 - 0.32509505636383 4 -24.07395187582817 17.27753557339761 -3.33813395270615 0.16589950724713 - 0 - -B GTH-PBE0-q3 GTH-HYB-q3 - 2 1 0 0 - 0.40108414578245 2 -6.06189350240471 0.90629333835975 - 1 - 0.37004886566811 1 6.32612112711081 - -C GTH-PBE0-q4 GTH-HYB-q4 - 2 2 0 0 - 0.34015230644208 2 -8.75626046428525 1.33212403341974 - 1 - 0.30255799930084 1 9.58980355283555 - -N GTH-PBE0-q5 GTH-HYB-q5 - 2 3 0 0 - 0.28405138134082 2 -12.39652421586226 1.86372383417056 - 1 - 0.25538070446385 1 13.63073438324169 - -O GTH-PBE0-q6 GTH-HYB-q6 - 2 4 0 0 - 0.24671011902360 2 -16.65533253748591 2.50854752353111 - 1 - 0.22100154713718 1 18.34370453997725 - -F GTH-PBE0-q7 GTH-HYB-q7 - 2 5 0 0 - 0.21072776514618 2 -21.77668029827303 3.19000454427853 - 1 - 0.19487484011912 1 23.73376374985284 - -Ne GTH-PBE0-q8 GTH-HYB-q8 - 2 6 0 0 - 0.19050423878827 3 -27.40404160755363 4.42644219542327 0.00312528175949 - 2 - 0.17609378094694 2 28.18364816845336 0.83365182689679 - -1.06378213860369 - 0.19427680906964 1 -0.23683812086750 - -Na GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.87736669677033 1 -0.98569036864499 - 2 - 0.66272068894006 2 1.81380799231144 -0.22540897415512 - 0.63994894826586 - 0.87400143311308 1 0.51469967863718 - -Na GTH-PBE0-q9 GTH-HYB-q9 - 3 6 0 0 - 0.21845674097331 3 -0.11598011360544 -0.58386001845049 0.11900246932074 - 2 - 0.13956354907332 1 34.80407754306934 - 0.13189580696310 1 -13.99739306305770 - -Mg GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.60332009138925 1 -2.44906947061548 - 2 - 0.59517958498187 2 3.46488312730597 -0.80186162213433 - 1.01297769092649 - 0.71029346701117 1 0.80865189753326 - -Mg GTH-PBE0-q10 GTH-HYB-q10 - 4 6 0 0 - 0.19151880340941 3 -20.58996450243945 3.05422653377244 0.01037248076816 - 2 - 0.14118088879317 1 41.04649235094767 - 0.10344445822122 1 -10.14994233229308 - -Al GTH-PBE0-q3 GTH-HYB-q3 - 2 1 0 0 - 0.46149659717697 2 -7.88593692867357 0.11601617417707 - 2 - 0.48058130639558 2 6.92871268745064 -1.88887779604562 - 2.61071103776251 - 0.56517211690902 1 1.84134137234458 - -Si GTH-PBE0-q4 GTH-HYB-q4 - 2 2 0 0 - 0.44599315201567 2 -6.14101713869032 0.02439420457294 - 2 - 0.43467857695389 2 8.97165588072498 -2.70628597544888 - 3.49478022897694 - 0.49725736249965 1 2.43351141897676 - -P GTH-PBE0-q5 GTH-HYB-q5 - 2 3 0 0 - 0.41170687355432 1 -6.03343938526436 - 2 - 0.39272476636547 2 11.00874377313139 -3.47037164146558 - 4.50948080572593 - 0.44422480967104 1 3.06454983136247 - -S GTH-PBE0-q6 GTH-HYB-q6 - 2 4 0 0 - 0.42421877384392 1 -5.91750834249737 - 2 - 0.36493252078434 2 13.02519943725386 -4.24183913368506 - 5.47952676938831 - 0.40952136486559 1 3.69910260371268 - -Cl GTH-PBE0-q7 GTH-HYB-q7 - 2 5 0 0 - 0.41298804960897 1 -6.32361951726800 - 2 - 0.33965515685850 2 15.10766696389460 -4.93452480262469 - 6.37082920202595 - 0.37842841568248 1 4.34030252417204 - -Ar GTH-PBE0-q8 GTH-HYB-q8 - 2 6 0 0 - 0.39979462541098 2 -7.23417721420866 0.00616780402846 - 2 - 0.31880599007091 2 17.21513221796928 -5.58548607072547 - 7.21072495408957 - 0.35343634803616 1 4.97384170460103 - -K GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.88870849709891 1 0.17025640574919 - 3 - 0.94959262133767 3 0.98879101143343 -0.13629831935583 -0.08734568912575 - 0.37775793602338 0.16924319999350 - -0.24335941724591 - 1.06825965702449 2 0.59083342260554 0.00492345489177 - 0.03136724403036 - 0.62316894876728 1 -1.51745860794396 - -K GTH-PBE0-q9 GTH-HYB-q9 - 3 6 0 0 - 0.39246904926945 3 -3.51664553001400 -1.01475672298062 -0.00096233046289 - 2 - 0.30542547052360 2 16.62001129407343 -5.62265121443331 - 7.56113874803983 - 0.31636659516605 2 7.30863801325808 -2.46094673778849 - 2.91266499109653 - -Ca GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.71191768519081 1 0.22372678021701 - 3 - 0.64568999379107 3 1.13238255305546 -0.49006434333906 -0.11604969394273 - 2.26340812892159 -0.05607112085979 - 0.33108584486152 - 0.95854066109518 2 0.70995783137630 -0.12780548550840 - 0.21993991870275 - 0.52561708549688 1 -2.92597505747739 - -Ca GTH-PBE0-q10 GTH-HYB-q10 - 4 6 0 0 - 0.37175661812378 2 -4.98130693989215 -1.45568254386533 - 3 - 0.28967510971394 2 20.42911028907305 -7.12978450365126 - 9.20655562151994 - 0.32764812097716 2 5.79230576821080 -0.42875557755192 - 0.49052102658077 - 0.79109627104486 1 0.05752085539933 - -Sc GTH-PBE0-q3 GTH-HYB-q3 - 2 0 1 0 - 0.77161390652862 1 0.00262196170253 - 3 - 0.60512441395414 3 2.17567031580649 -0.72072688844753 0.31890319090925 - 1.95016312455064 -0.88611079913844 - 1.42189455087162 - 0.87410415293982 2 0.91734193624835 -0.11843614089716 - 0.23646435430480 - 0.45268827836537 1 -3.87273341711008 - -Sc GTH-PBE0-q11 GTH-HYB-q11 - 4 6 1 0 - 0.39019163741463 2 6.46718851127304 -0.26825755772399 - 3 - 0.35577640110232 2 2.55708484925265 3.02109189630111 - -3.68446017463486 - 0.24976938335933 2 -2.81069183854029 7.99213829060397 - -9.44429519575413 - 0.25341707365887 1 -8.11761353814423 - -Ti GTH-PBE0-q4 GTH-HYB-q4 - 2 0 2 0 - 0.72506956972831 0 - 3 - 0.53567797987102 3 1.81242936996018 -0.58036487657610 0.86213842824936 - 1.61902699399022 -2.31297963481463 - 3.69735978959751 - 0.78065492333367 2 0.99657143874200 -0.04374853059236 - 0.30142908572085 - 0.40960963186541 1 -4.75525876184223 - -Ti GTH-PBE0-q12 GTH-HYB-q12 - 4 6 2 0 - 0.38066841603530 2 8.81981799484719 -0.40314716119960 - 3 - 0.32774389067410 2 2.55946187215343 3.69297570370904 - -4.59405520890242 - 0.27798274820173 2 -4.57330725114992 8.87087405614556 - -10.48612993346001 - 0.24414930976587 1 -9.40665135384814 - -V GTH-PBE0-q5 GTH-HYB-q5 - 2 0 3 0 - 0.69004203223021 0 - 3 - 0.52229952675198 3 2.20045619098916 -0.73573996040410 0.73159114059352 - 1.89013345221953 -1.93302354758687 - 3.07347198250362 - 0.75703432607056 2 1.10483896762379 -0.12972854788742 - 0.31283477804799 - 0.37446348356079 1 -5.84156237509072 - -V GTH-PBE0-q13 GTH-HYB-q13 - 4 6 3 0 - 0.37654843942161 2 7.69706422603190 -0.20413123769688 - 3 - 0.31381819266115 2 2.12238278078776 4.72569376144849 - -5.89237227291825 - 0.26979521724513 2 -5.98601296103625 9.35863710836418 - -11.03729953209880 - 0.24280945431209 1 -9.50340669597146 - -Cr GTH-PBE0-q6 GTH-HYB-q6 - 2 0 4 0 - 0.64003490294792 0 - 3 - 0.50222320198458 3 2.12622242546059 -0.87519359990297 0.72676552413343 - 2.09545571896348 -1.85217026449683 - 3.05020894799090 - 0.72619298414758 2 1.15068537954645 -0.10287834199061 - 0.29086497011357 - 0.35060762222713 1 -6.61682555202434 - -Cr GTH-PBE0-q14 GTH-HYB-q14 - 3 6 5 0 - 0.37333380522879 2 5.74258654129945 -0.53236838162872 - 3 - 0.30601469063643 2 2.60406722319621 4.97446659251299 - -6.02136433743308 - 0.27443681740467 2 -4.44509594966912 7.33141204157421 - -8.70494861523006 - 0.22055442638533 1 -11.17013576984644 - -Mn GTH-PBE0-q7 GTH-HYB-q7 - 2 0 5 0 - 0.62841709800704 0 - 3 - 0.48121824878217 3 2.92544464359182 -0.94567322030337 0.61777279234185 - 2.55405292537770 -1.61347461517976 - 2.66332796634774 - 0.66859904590774 2 1.35310103257184 -0.11002894330952 - 0.38368700416796 - 0.32896137280570 1 -7.80658411593522 - -Mn GTH-PBE0-q15 GTH-HYB-q15 - 4 6 5 0 - 0.36704771984661 2 6.54518875189567 -0.36403420626684 - 3 - 0.28613270390108 2 1.90190192338757 6.35683263226049 - -7.93910753776722 - 0.26852401661593 2 -6.46789375156486 7.98335955801653 - -9.42847563468881 - 0.22356641927227 1 -11.60216233984040 - -Fe GTH-PBE0-q8 GTH-HYB-q8 - 2 0 6 0 - 0.59643214352785 1 0.15401254306717 - 3 - 0.45548535550028 3 3.29410897327614 -1.01066271186989 0.78740672922700 - 2.65703143307858 -2.03777690007272 - 3.25596489239940 - 0.63915590327622 2 1.54383059203715 -0.09991204259109 - 0.32819716535310 - 0.30868532691352 1 -9.15006987647320 - -Fe GTH-PBE0-q16 GTH-HYB-q16 - 4 6 6 0 - 0.36018485831039 2 7.10575842176742 -0.22221986794736 - 3 - 0.27013287026989 2 0.91898768472442 7.91313430168567 - -10.12318779089620 - 0.25817783919480 2 -7.92312150470070 7.69707972705100 - -9.09670590106664 - 0.22356847501342 1 -12.40272526401394 - -Co GTH-PBE0-q9 GTH-HYB-q9 - 2 0 7 0 - 0.56762332770245 1 0.01268113610674 - 3 - 0.44121469018973 3 4.52315373829791 -1.11917322994378 0.75295122456183 - 2.95981928194049 -1.94675615579348 - 3.10444310842214 - 0.60397197926369 2 1.86580044752399 -0.05537934124950 - 0.31337606270212 - 0.29221917554843 1 -10.16476446336840 - -Co GTH-PBE0-q17 GTH-HYB-q17 - 4 6 7 0 - 0.35531889346196 2 5.67030439947574 0.35510858377843 - 3 - 0.26487959223719 2 -0.07270963392636 9.28628396280128 - -11.86935503706242 - 0.27727198248955 2 -6.85319985624555 5.68013442983014 - -6.72314454990498 - 0.22411024965623 1 -12.32626228366823 - -Ni GTH-PBE0-q10 GTH-HYB-q10 - 2 0 8 0 - 0.55284034646162 1 0.06252303461738 - 3 - 0.42636366285537 3 4.14172186253395 -1.19903862250787 0.73987724724672 - 3.11553105940329 -1.90684155980809 - 3.06478195736529 - 0.58369231837423 2 1.84083923830123 -0.12132070562484 - 0.38972752683057 - 0.27997569437154 1 -11.39387357866845 - -Ni GTH-PBE0-q18 GTH-HYB-q18 - 4 6 8 0 - 0.35029407036406 2 2.49420028745125 0.64191878004337 - 3 - 0.25411447558195 2 0.85882405878196 9.97022207153317 - -12.70095357774082 - 0.23341815167862 2 -11.21679177691917 12.42956643418536 - -14.69109829437721 - 0.21624183096484 1 -12.62001412549900 - -Cu GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.23562805380134 1 0.01411533199543 - 3 - 0.63933826281208 3 2.28109786350318 0.07481197197778 -0.22860996935436 - -0.22306726151697 0.62560670179491 - -1.10912294919862 - 0.95362193548173 2 -0.03340354394082 0.11167633824370 - -0.32379218167106 - 1.31639478733305 1 -0.02633666685310 - -Cu GTH-PBE0-q11 GTH-HYB-q11 - 2 0 9 0 - 0.52394528496515 0 - 3 - 0.43101435132144 3 9.70093059049232 -6.47017957082070 1.93596794056221 - 11.48385068339052 -4.99861962750030 - 3.99152699012015 - 0.56434024143565 2 2.54379849090433 -0.78458205656439 - 0.92852986039545 - 0.26464518455638 1 -12.84030884962711 - -Cu GTH-PBE0-q19 GTH-HYB-q19 - 3 6 10 0 - 0.34513918857211 2 0.15057756009598 1.24915049448070 - 3 - 0.24963312244692 2 0.78208793414651 10.73581892215014 - -13.85712544246001 - 0.22193023127306 2 -13.04056419719053 14.74763796106762 - -17.44840131440254 - 0.21574833704129 1 -12.45996834610160 - -Zn GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.17011465674756 1 0.00778136225503 - 3 - 0.63415642820163 3 2.04370760245653 0.07481379690255 -0.22861161393826 - -0.16704173028049 0.62560787207947 - -0.90953158853418 - 0.98794988984387 2 -0.07246669022903 0.27369419961571 - -0.32321552964793 - 1.32590616610546 1 0.02565426925383 - -Zn GTH-PBE0-q12 GTH-HYB-q12 - 2 0 10 0 - 0.50716160353522 0 - 3 - 0.40019421162464 3 11.47847069985560 -8.79189113915431 3.14508153595280 - 16.43993162715941 -8.12057588285455 - 6.44484900849672 - 0.54527712114061 2 2.59745775510352 -0.59446747084678 - 0.70366114506810 - 0.25225257649220 1 -14.48427919444548 - -Zn GTH-PBE0-q20 GTH-HYB-q20 - 4 6 10 0 - 0.33993116879023 2 1.03042391731715 1.23342716415877 - 3 - 0.23758692497948 2 -0.96048723138205 12.79312906645248 - -16.41229427827166 - 0.24739228163397 2 -9.72683717064977 8.07114334659687 - -9.55891135943018 - 0.20935446215823 1 -14.20436303230955 - -Ga GTH-PBE0-q3 GTH-HYB-q3 - 2 1 0 0 - 0.57257741917819 0 - 3 - 0.56587130206218 3 2.25327152611408 1.03244703568014 -0.76062864563948 - -2.57005556186570 1.96393648509171 - -1.55871006489740 - 0.64911044628614 2 0.31183500736136 0.61341513212690 - -0.72528848574594 - 0.99143178879163 1 0.09370979261392 - -Ga GTH-PBE0-q13 GTH-HYB-q13 - 2 1 10 0 - 0.48861911861492 2 0.00530821427842 -0.01615186733693 - 3 - 0.41704680657906 3 10.47115155744443 -4.92196820829668 0.87083689410732 - 7.77138644956225 -2.24822102758413 - 1.78438551351240 - 0.56968481016088 2 1.82696988841512 0.19586573670164 - -0.22851878063478 - 0.23827303837184 1 -16.44971281745893 - -Ga GTH-PBE0-q21 GTH-HYB-q21 - 4 7 10 0 - 0.34004803709061 3 0.72660429823387 1.24713308342873 -0.01979726657790 - 3 - 0.23621094844840 2 -1.06554432833834 12.79313627781174 - -16.86842247946792 - 0.24245665910532 2 -10.23323736885881 8.07114425263605 - -9.58491371129222 - 0.20939413843570 1 -14.18610447794156 - -Ge GTH-PBE0-q4 GTH-HYB-q4 - 2 2 0 0 - 0.53268501589023 0 - 3 - 0.42215521271613 3 7.52682048746396 -0.58816248026003 -1.44792999872809 - -1.59045820558045 3.73862539747846 - -2.96689732142390 - 0.56737500444390 2 0.91249612371735 0.54688440887642 - -0.64758922840810 - 0.82131594439665 1 0.17616425223153 - -Ge GTH-PBE0-q14 GTH-HYB-q14 - 2 2 10 0 - 0.48391659460775 0 - 3 - 0.40786177917452 3 10.44137238989198 -4.92176160501950 0.87071929497810 - 7.71622723905267 -2.24818553870374 - 1.75188405205050 - 0.56614420819796 2 1.68253859655416 0.19583691902626 - -0.26672032954910 - 0.23818736597100 1 -16.48591639180131 - -Ge GTH-PBE0-q22 GTH-HYB-q22 - 4 8 10 0 - 0.32424035981616 2 0.44423454695777 1.40343383455824 - 3 - 0.23590322299004 2 -0.91813576533395 12.79313737956533 - -16.89643904211508 - 0.23298271359061 2 -10.03065369443258 8.07114489235833 - -9.68942210852111 - 0.20706047571388 1 -13.90256725401165 - -As GTH-PBE0-q5 GTH-HYB-q5 - 2 3 0 0 - 0.51089886248717 0 - 3 - 0.45555116118502 3 5.52578109463137 0.03513040050903 -1.06108142436795 - -1.77505334300608 2.73971001809248 - -2.17414658218052 - 0.55378018132375 2 1.01431734761982 0.62921194767122 - -0.74563909163249 - 0.70368739296563 1 0.27778844048752 - -As GTH-PBE0-q15 GTH-HYB-q15 - 2 3 10 0 - 0.48195410808223 0 - 3 - 0.39642280106614 3 10.92031056918739 -4.92176232635881 0.87069994907759 - 7.96246760882582 -2.24814261617459 - 1.54417883669351 - 0.54849502104996 2 1.74655801947136 0.19585961073428 - -0.31256627840646 - 0.23886658682441 1 -16.61957560110424 - -As GTH-PBE0-q23 GTH-HYB-q23 - 4 9 10 0 - 0.31141100947512 2 0.62818998142966 1.17623723668904 - 3 - 0.23785046922355 2 -0.98362300621765 12.79313521183484 - -16.93360809338727 - 0.22145243675435 2 -10.24950549983076 8.07114345379798 - -9.57461234454545 - 0.20199775426671 1 -14.15271317046950 - -Se GTH-PBE0-q6 GTH-HYB-q6 - 2 4 0 0 - 0.50369908060168 2 -0.11852125337063 -0.00166851077916 - 3 - 0.43262099367725 3 6.53133017741270 -0.22263081920107 -1.19620680674915 - -1.65689335576222 3.08844703144742 - -2.44972999855243 - 0.47031718873620 2 2.27132731254917 0.36533912972425 - -0.43388652486505 - 0.63224388327115 1 0.37508086480377 - -Se GTH-PBE0-q16 GTH-HYB-q16 - 2 4 10 0 - 0.46918796318139 0 - 3 - 0.37614833752267 3 10.53177317434128 -4.92178521550614 0.87071760380817 - 7.65905498140255 -2.24815102650768 - 1.84546007701097 - 0.53336958180370 2 1.70140107731178 0.19585930561414 - -0.34715157967071 - 0.23909246185825 1 -16.67226270715384 - -Se GTH-PBE0-q24 GTH-HYB-q24 - 4 10 10 0 - 0.30622427136551 2 0.84199210196919 1.08122379169444 - 3 - 0.23766950006601 2 -0.59527749575292 12.79313385670688 - -17.42443565270197 - 0.21220585254482 2 -10.54782653630713 8.07114462401598 - -9.68545002555032 - 0.20928096372854 1 -12.77042232753810 - -Br GTH-PBE0-q7 GTH-HYB-q7 - 2 5 0 0 - 0.48906471528720 1 0.06691582252564 - 3 - 0.43801076353654 3 5.96669580124580 0.33050805276591 -1.23839374566567 - -2.41541365748599 3.19750145584358 - -2.53741621314084 - 0.45383504911383 2 2.46041497011847 0.52275466687656 - -0.63955637567408 - 0.56430020681229 1 0.52065304811384 - -Br GTH-PBE0-q17 GTH-HYB-q17 - 2 5 10 0 - 0.45361266000416 0 - 3 - 0.38817140256180 3 10.38962800011726 -4.92176807471034 0.87070528224295 - 7.67804609098424 -2.24814622092765 - 1.33425994719930 - 0.51695142124950 2 1.60538375203343 0.19586033997182 - -0.35403185090577 - 0.24143090266630 1 -16.43982817881897 - -Br GTH-PBE0-q25 GTH-HYB-q25 - 4 11 10 0 - 0.29956432842194 2 0.61161137107510 1.08545674582042 - 3 - 0.24472066707273 2 -0.55995027081429 12.79313770047781 - -18.26883284889186 - 0.19775866989670 2 -11.38174722087491 8.07114365074034 - -9.91822645488052 - 0.20674613552381 1 -13.40641282012143 - -Kr GTH-PBE0-q8 GTH-HYB-q8 - 2 6 0 0 - 0.49207499621908 0 - 3 - 0.42158267225871 3 6.46203761319923 0.53867049835932 -1.50261033899614 - -3.12725722549881 3.87969127624885 - -3.07976456329515 - 0.43320668432237 2 2.60570404204370 0.70511124160240 - -0.83450810122593 - 0.52675324563904 1 0.59111992286918 - -Kr GTH-PBE0-q18 GTH-HYB-q18 - 2 6 10 0 - 0.44647303239745 1 0.10450805837808 - 3 - 0.37705926671602 3 10.28034835758854 -4.92178305127735 0.87071775862096 - 7.68688947263552 -2.24815443393574 - 1.39855533116365 - 0.46276624620966 2 1.94938038390511 0.19585950337805 - -0.27610912808848 - 0.24142190358765 1 -16.79702726864556 - -Kr GTH-PBE0-q26 GTH-HYB-q26 - 4 12 10 0 - 0.30254895880292 2 0.78594062385422 0.63291936979152 - 3 - 0.22172169948943 2 -0.54104190982998 12.79312860159898 - -18.05932726263472 - 0.33018259395679 2 -10.12536332280928 8.07114353676053 - -9.46236326371621 - 0.20330624504801 1 -14.20853188969970 - -Rb GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.64054664723027 2 3.24550731790346 -0.67740507685491 - 3 - 0.88827317312919 3 0.91536866844909 -0.34895010569221 0.03118328896468 - 0.85989145033366 -0.06145790804539 - 0.01648385496752 - 1.06995988884577 2 0.50721098219450 0.27503239733472 - 0.08738771460920 - 0.73484019891894 1 -1.37965063663937 - -Rb GTH-PBE0-q9 GTH-HYB-q9 - 3 6 0 0 - 0.49020995383656 2 5.68472744098417 -0.79829976926794 - 3 - 0.28171182272021 2 21.42083463518541 -8.07865904594065 - 10.43436356170721 - 0.28557754115498 2 12.25606940979870 -12.19854534790923 - 14.43206317356751 - 0.54303064377701 1 0.35407820168666 - -Sr GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 1.01026589276720 2 0.73834054962489 0.03023841471254 - 3 - 0.82537251049919 3 1.38357755576404 -0.37365921230608 -0.07744454036910 - 0.92068144611453 0.20317113916920 - -0.27892928917322 - 1.14926831348523 2 0.43291148378076 -0.02306798908252 - 0.07729374076152 - 0.74552155197249 1 -1.42061346797509 - -Sr GTH-PBE0-q10 GTH-HYB-q10 - 4 6 0 0 - 0.47940184537061 2 6.67537903325681 -1.07344184859743 - 3 - 0.27559797482712 2 20.53632524546009 -7.89902529376733 - 10.13829072840852 - 0.28053151750451 2 11.52498454378120 -10.96577130884974 - 12.96359143258531 - 0.51419880659796 1 0.35219120883649 - -Y GTH-PBE0-q3 GTH-HYB-q3 - 2 0 1 0 - 0.60110812287184 2 -1.12347676724438 0.15714162630451 - 3 - 0.79604274887682 3 1.53116454808531 -0.58196313328346 -0.06608941947206 - 1.33346147866056 0.15854705655603 - -0.11433875393559 - 0.92368863704011 2 0.86806615170380 -0.13324577058565 - 0.48972828148211 - 0.66916634381045 2 -1.03745423181798 0.08363311996072 - -0.10526871897701 - -Y GTH-PBE0-q11 GTH-HYB-q11 - 4 6 1 0 - 0.47521434531583 3 12.16526171299877 -2.10072251631538 0.00088137912569 - 3 - 0.24381920635707 2 23.00674637728340 -8.32539308005295 - 10.41652729506664 - 0.29006805856142 2 5.87600299296574 -5.85235206242686 - 6.80617118437000 - 0.41271285489855 2 1.17831916260959 -1.31883779604540 - 1.48215544152220 - -Zr GTH-PBE0-q4 GTH-HYB-q4 - 2 0 2 0 - 0.68194290011807 2 -0.66456338898013 0.01919612306243 - 3 - 0.66276095356950 3 1.47807978610190 -0.94499547856720 0.29585736732004 - 2.39622612099554 -0.76600554551614 - 1.21652918092347 - 0.87771708539158 2 1.06396939778652 -0.15074603610682 - 0.49547974464370 - 0.62851657424949 2 -1.17267282939924 -0.08924522515542 - 0.21194502613856 - -Zr GTH-PBE0-q12 GTH-HYB-q12 - 4 6 2 0 - 0.47155178197500 3 8.72873189269867 -1.86293818621929 0.00038619038732 - 3 - 0.25892350121621 2 21.14809099294707 -8.57194370027828 - 10.95603589008257 - 0.28600012300470 2 8.29770446627234 -5.37735902163169 - 6.33138518416542 - 0.57561945195104 2 0.02448120183291 0.27683485231177 - -0.32156841227051 - -Nb GTH-PBE0-q5 GTH-HYB-q5 - 1 0 4 0 - 0.72094402967803 2 4.13604189329538 0.00018104895147 - 3 - 0.69793143501720 2 1.74532304530171 -0.55865050870694 - 1.54056783610200 - 0.88636932470292 2 0.38132262890461 -0.24865547654018 - 0.63012756130045 - 0.51037707455183 2 -2.93042133571754 0.75587098627714 - -1.66728489397371 - -Nb GTH-PBE0-q13 GTH-HYB-q13 - 3 6 4 0 - 0.45980846813949 2 26.99467877628663 -4.62625480351576 - 3 - 0.32710749295591 2 -1.18581709237904 3.27791182555256 - -4.30953365851709 - 0.40386049488084 2 -0.70059682431254 -0.90782657217924 - 1.08137478433683 - 0.42226717369791 2 1.49548239538462 -3.43005846323100 - 3.88776308037275 - -Mo GTH-PBE0-q6 GTH-HYB-q6 - 1 0 5 0 - 0.69924765956906 2 8.28975700772989 0.02451580185778 - 3 - 0.68394456576575 2 1.84963988711039 -0.38826864407705 - 1.03498625056516 - 0.81788756256954 2 0.57178403276070 -0.49117538184499 - 0.89553905618668 - 0.45671141941509 2 -2.76646456673513 3.00196546466908 - -6.84595507429151 - -Mo GTH-PBE0-q14 GTH-HYB-q14 - 3 6 5 0 - 0.43064119171061 2 29.32102650670259 -4.80483287524899 - 3 - 0.31965033633187 2 0.12150210630104 2.76200116087461 - -3.55902387888448 - 0.42319493350798 2 -0.18480919295122 -0.72874244626632 - 0.86334927633525 - 0.42087608961763 2 1.21667267254061 -2.68646756239123 - 3.04396694191666 - -Tc GTH-PBE0-q7 GTH-HYB-q7 - 1 0 6 0 - 0.67754700419494 2 13.40029528920624 0.00053298981652 - 3 - 0.70793026052058 2 0.64394052629195 -0.16897059017612 - 0.36100356188127 - 0.76967894480353 2 0.14750502796165 -0.24570904265524 - 0.67485366611329 - 0.52027086986784 2 -6.10410158481007 -0.32714060905811 - 0.74315406731166 - -Tc GTH-PBE0-q15 GTH-HYB-q15 - 3 6 6 0 - 0.43429870375563 2 26.90904595619060 -4.62901623570097 - 3 - 0.32446604024342 2 -0.18250860456390 3.34056928880140 - -4.31045696352169 - 0.42718875269414 2 -0.24066312514254 -0.82214759705681 - 0.97475760863501 - 0.43260231382053 2 1.21825011783871 -2.67400690674055 - 3.03133605326424 - -Ru GTH-PBE0-q8 GTH-HYB-q8 - 1 0 7 0 - 0.59704362243901 1 5.04862208794706 - 3 - 0.64239515525341 2 4.58653568612835 -1.80336636907556 - 2.32894087185322 - 0.67937842038663 2 3.27634517667268 -2.42128069169986 - 2.86454601339023 - 0.38068638481325 2 -15.45205920507663 13.58045059737690 - -15.39883605661412 - -Ru GTH-PBE0-q16 GTH-HYB-q16 - 3 6 7 0 - 0.43111975150987 2 27.74049843506821 -5.13680913545838 - 3 - 0.31655486030481 2 -0.31601472196459 3.71549052064524 - -4.79521326371757 - 0.43971986580461 2 0.11104391798670 -1.27757283948438 - 1.51366897848494 - 0.43811081622225 2 1.50925783692669 -2.94305569014188 - 3.33463687935592 - -Rh GTH-PBE0-q9 GTH-HYB-q9 - 1 0 8 0 - 0.60446456149035 1 4.74070968386003 - 3 - 0.61418620946200 2 4.99600624057874 -1.92979892429782 - 2.51267523996024 - 0.69476015697385 2 2.58401313185074 -1.27989019628063 - 1.51578092132523 - 0.37008023175397 2 -16.80285975383213 14.71821722213055 - -16.68896482000961 - -Rh GTH-PBE0-q17 GTH-HYB-q17 - 3 6 8 0 - 0.42842520612271 2 25.87806515172469 -4.90641817872346 - 3 - 0.32516394030041 2 -0.66156553200977 3.89281360402188 - -4.81434594353470 - 0.38422556846447 2 -0.91568830604797 -0.00570178622687 - 0.00745730942545 - 0.43434573095321 2 1.57178448619001 -3.01217249019836 - 3.41297694865990 - -Pd GTH-PBE0-q10 GTH-HYB-q10 - 1 0 9 0 - 0.59843131025832 1 5.31408631044058 - 3 - 0.59146868883493 2 5.34938647456911 -2.06239016000362 - 2.63823231924931 - 0.66166253831106 2 2.74032398497128 -1.51135287578910 - 1.84775415507685 - 0.43848411593728 2 -3.72231270061125 -0.80738893218945 - 0.81573866804340 - -Pd GTH-PBE0-q18 GTH-HYB-q18 - 2 6 10 0 - 0.41483156974856 2 26.07643102665077 -4.80812209721901 - 3 - 0.31392211658741 2 -0.16108893753446 4.38486574241950 - -5.58314492872822 - 0.42106112738585 2 -0.04114491061354 -1.07795080817847 - 1.26632830770458 - 0.44079443289907 2 1.63035583943482 -3.09368865287303 - 3.50157737105594 -Ag GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 0.50802017492994 1 -0.54292369761194 - 3 - 0.83778955636234 3 0.74784882815703 0.12557960606063 -0.06394621957591 - -0.43210006841902 0.24639363868995 - -0.34950226348935 - 0.93514361522882 2 0.51355576014448 0.01596438446320 - -0.33896581664808 - 1.16633048198313 1 -0.04574040230135 - -Ag GTH-PBE0-q11 GTH-HYB-q11 - 1 0 10 0 - 0.57051548685445 1 -0.09902041556941 - 3 - 0.52696424250079 3 9.45096565585420 -5.27424466978921 0.99705036044107 - 8.39492070978198 -2.57436727566402 - 2.02769676760576 - 0.62485067151069 2 3.90678516394953 -1.68580269309395 - 2.06121242861523 - 0.40569649945359 2 -2.72572978591473 -0.43354824809407 - 0.39152630825362 - -Ag GTH-PBE0-q19 GTH-HYB-q19 - 3 6 10 0 - 0.40000873023846 3 24.28020988542866 -4.18714345301920 -0.00012896937783 - 3 - 0.31596649183087 2 0.70897609627265 4.28491077644685 - -5.51903766578476 - 0.41688667190825 2 -0.18671725447569 -0.61441770950584 - 0.72558436210258 - 0.45659304612948 2 1.75105130854762 -3.09368842961664 - 3.50740256195776 - -Cd GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 0.64702646287163 1 -0.28576183462600 - 3 - 0.82877275215157 3 1.25718580721299 0.12565622458502 -0.06401265144966 - -0.42193423065672 0.24644084656639 - -0.34822146680512 - 0.95659389564854 2 0.47729642788666 0.22068696817046 - -0.46016018814145 - 1.16632636822175 1 0.12850582127214 - -Cd GTH-PBE0-q12 GTH-HYB-q12 - 2 0 10 0 - 0.54990983933345 1 3.58284869671568 - 3 - 0.49133627560534 3 9.57505460111268 -6.50696162723984 1.80458394707335 - 11.30557492900403 -4.65940547711078 - 3.69700311456961 - 0.59804546504344 2 4.16280784131309 -1.88408384341597 - 2.21196419144355 - 0.37829982926779 2 -6.33694767121711 1.53571054931180 - -1.74136700614272 - -Cd GTH-PBE0-q20 GTH-HYB-q20 - 4 6 10 0 - 0.40073336113741 3 24.08083672353305 -4.25130903445247 0.00062344240435 - 3 - 0.32248958376740 2 0.72227593633257 4.28491142766645 - -5.77037920170868 - 0.40849985116683 2 -0.19402634177792 -0.61441719569097 - 0.65278493918447 - 0.45560775891414 2 1.75127456054315 -3.09368824980752 - 3.50822199349643 - -In GTH-PBE0-q3 GTH-HYB-q3 - 2 1 0 0 - 0.60940999992060 1 5.18474278126971 - 3 - 0.68892013083685 3 0.56231356598265 0.99900260326698 -0.48094091802369 - -2.07195570900944 1.24178220601691 - -0.98562869814734 - 0.76410169218900 2 0.10595430883221 0.42328454766605 - -0.50088031012584 - 1.15517970754923 1 0.11599921537823 - -In GTH-PBE0-q13 GTH-HYB-q13 - 2 1 10 0 - 0.53199624504295 1 2.75583080671391 - 3 - 0.47969206411172 3 11.28770235017640 -6.57349292624193 1.50685079113497 - 10.95152074746693 -3.89069091579510 - 3.09094935931690 - 0.57138592827629 2 4.80323118904018 -2.21705571168694 - 2.63722279943672 - 0.37704169412738 2 -4.00786962487250 -0.84012922781875 - 0.95152969036625 - -In GTH-PBE0-q21 GTH-HYB-q21 - 4 7 10 0 - 0.39615940566393 3 24.12735014043723 -4.32241279127189 -0.06849040765218 - 3 - 0.31965221942948 2 0.69299589660078 4.28491149498402 - -5.73722533457192 - 0.39605863141660 2 -0.16630393881574 -0.61441767361260 - 0.66114191841216 - 0.45465668843642 2 1.75101522323812 -3.09368835064100 - 3.55958781983036 - -Sn GTH-PBE0-q4 GTH-HYB-q4 - 2 2 0 0 - 0.60250465201545 1 6.21263833738331 - 3 - 0.56874605826694 3 1.56461730431162 1.46995739917850 -1.17853010300458 - -3.81408699034861 3.04308068471527 - -2.41482930801345 - 0.63873813118572 2 0.52285149352146 0.40321234391824 - -0.47776446525932 - 0.98021827275691 1 0.19637716765051 - -Sn GTH-PBE0-q14 GTH-HYB-q14 - 2 2 10 0 - 0.52075828252225 1 3.15029412306444 - 3 - 0.47833781411648 3 11.03238361922107 -6.57351240599243 1.50686634807257 - 10.70484675624732 -3.89070744657734 - 3.04272888301357 - 0.56318223175774 2 4.65491519558324 -2.21706753747295 - 2.58773418043698 - 0.37810562957362 2 -3.95714736864954 -0.84012824117957 - 0.95280903011065 - -Sn GTH-PBE0-q22 GTH-HYB-q22 - 4 8 10 0 - 0.39146716405196 3 24.16868463241103 -4.62168571063043 -0.08865980747581 - 3 - 0.31973634999738 2 0.73072838533822 4.28490847123317 - -5.74621939277471 - 0.38471215420847 2 -0.12301176044749 -0.61441783168889 - 0.66314595541886 - 0.45368377182797 2 1.75140685311970 -3.09368813607650 - 3.59498667559601 - -Sb GTH-PBE0-q5 GTH-HYB-q5 - 2 3 0 0 - 0.58737300085018 2 7.78618875887735 -0.01031229687603 - 3 - 0.55823161780698 3 1.44936917852759 1.26138137514526 -0.92320643728395 - -3.12764073254119 2.38377489526980 - -1.89001253480294 - 0.62138187461410 2 0.55814792582786 0.30486534327961 - -0.36313529580355 - 0.88235919001753 1 0.25986482729674 - -Sb GTH-PBE0-q15 GTH-HYB-q15 - 2 3 10 0 - 0.50487390609761 1 3.30758051797580 - 3 - 0.47751052482469 3 11.17249402813559 -6.57350903210994 1.50686497092028 - 10.70566034061798 -3.89070734339947 - 2.85910244881589 - 0.54733381599840 2 4.66110563882994 -2.21706690518403 - 2.58669131803780 - 0.38015394895180 2 -3.81111585724043 -0.84012852670136 - 0.95278346675863 - -Sb GTH-PBE0-q23 GTH-HYB-q23 - 4 9 10 0 - 0.38564172004109 3 24.18386183210129 -4.56547037007209 -0.16195628533373 - 3 - 0.32428329125072 2 0.71586296336812 4.28490985032661 - -5.81961152277513 - 0.38389298798265 2 -0.13697903283234 -0.61441780951555 - 0.71723930254037 - 0.44856581319806 2 1.76125710645280 -3.09368850504239 - 3.59147311147154 - -Te GTH-PBE0-q6 GTH-HYB-q6 - 2 4 0 0 - 0.57343022542948 2 8.60957417444172 -0.02534912452473 - 3 - 0.57607318076947 3 1.38733300149565 0.97904211145183 -0.48652580145062 - -2.05235824014139 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3 2.23057118319106 1.20037103280469 -0.99851221659633 - -3.17141673234382 2.57812690911198 - -2.04559003274302 - 0.58134912207345 2 0.79515829567187 0.59123326917291 - -0.70537810651950 - 0.67564108609040 1 0.55791089497162 - -Xe GTH-PBE0-q18 GTH-HYB-q18 - 2 6 10 0 - 0.49338576977126 1 4.77508666133828 - 3 - 0.46368904304838 3 10.87303273732963 -6.57351000214475 1.50686625260471 - 10.57490398027495 -3.89070809229336 - 2.57007527279090 - 0.48962276965223 2 4.57663862652297 -2.21706550019791 - 2.68429640888757 - 0.40139687003326 2 -3.56098042880444 -0.84012794100895 - 0.42801625785957 - -Xe GTH-PBE0-q26 GTH-HYB-q26 - 4 12 10 0 - 0.38165009343080 3 24.23551002456779 -4.72655615648896 -0.62659900296555 - 3 - 0.32969139904140 2 1.12081970133515 4.28490997697466 - -6.26462202139752 - 0.32055871939848 2 -0.20404540216319 -0.61441732797669 - 0.65867153902447 - 0.44526479488643 2 1.76227861176122 -3.09368841141630 - 3.76640470742693 - -Cs GTH-PBE0-q1 GTH-HYB-q1 - 1 0 0 0 - 1.60180737638063 0 - 3 - 0.88589211892268 3 0.97367765113559 -0.06478512102303 -0.18759523125913 - -0.03417082993232 0.57685708684992 - -0.29822152524403 - 1.31281974137530 2 0.08128387252363 0.73219285694553 - 0.55942826949156 - 1.03807231368874 1 -0.65664783488352 - -Cs GTH-PBE0-q9 GTH-HYB-q9 - 3 6 0 0 - 0.53999225753278 2 33.31405498035927 -2.92127853361283 - 4 - 0.46210161474489 2 -3.32297673646667 2.45565203542418 - -3.17024137152530 - 0.36646483228382 2 -4.95087972108071 0.84038940511490 - -1.08177119692586 - 0.76212597959200 1 0.19848334320607 - 0.60555867969517 1 -1.55180397266991 - -Ba GTH-PBE0-q2 GTH-HYB-q2 - 2 0 0 0 - 1.11838007017025 1 0.00001746003551 - 3 - 1.10898674688305 3 1.66325532469758 -0.44754787310644 -0.13878356155945 - 0.44750231428767 0.18681590548931 - -0.18184001727304 - 1.26647029926087 2 0.82001196794440 -0.37173282815640 - 0.39891644414787 - 0.86063234330597 1 -0.83424045283420 - -Ba GTH-PBE0-q10 GTH-HYB-q10 - 4 6 0 0 - 0.54077175145532 3 24.49832787564978 -2.47217019930517 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0.30660474986256 1 -17.24501129549348 - -Ce GTH-PBE0-q30 GTH-HYB-q30 - 6 12 11 1 - 0.20018046697634 2 148.04808780577542 3.95315078074725 - 4 - 0.23848299556286 2 2.25608464318362 4.21351945705851 - -5.42452098133004 - 0.16800281591196 3 -4.43034157943189 11.78843538915458 0.01475922416540 - -14.00250142123194 -0.03492627671968 - -0.05977747823639 - 0.17173826590265 1 -15.11583925205440 - 0.26526564875676 1 -4.75612850738450 - - -Pr GTH-PBE0-q5 GTH-HYB-q5 - NA - -Pr GTH-PBE0-q13 GTH-HYB-q13 - 4 6 0 3 - 0.53198542925641 2 18.62864446039294 -0.55108049613786 - 4 - 0.51278990225639 2 1.38256224037481 0.59345298036410 - -1.77080954792058 - 0.47443716711604 2 1.18249217700265 0.81048936880435 - -1.88018580633871 - 0.94364051959013 1 0.01790809766014 - 0.30124403904183 1 -17.98035633038880 - -Pr GTH-PBE0-q31 GTH-HYB-q31 - NA - - -Nd GTH-PBE0-q6 GTH-HYB-q6 - NA - -Nd GTH-PBE0-q14 GTH-HYB-q14 - 4 6 0 4 - 0.53013348166446 2 17.82426062499690 -0.41541921627862 - 4 - 0.50050084762794 2 1.50212320772235 0.83693598645692 - -2.16328704349505 - 0.49837939883910 2 0.84178912345450 0.69852371228844 - -1.64918377206728 - 0.13303047089356 1 -0.81215053464021 - 0.29519696885961 1 -18.60491701993735 - -Nd GTH-PBE0-q32 GTH-HYB-q32 - NA - - -Pm GTH-PBE0-q7 GTH-HYB-q7 - NA - -Pm GTH-PBE0-q15 GTH-HYB-q15 - 4 6 0 5 - 0.52625344843153 2 18.12179072573204 -0.49421202208697 - 4 - 0.48670159731466 2 1.38587752366847 0.98130644198194 - -2.51838377119435 - 0.46633527633952 2 0.16625241117531 0.66106596241793 - -1.56810770558228 - 0.40737206690801 1 -0.75317022559862 - 0.29156169903050 1 -19.30611529206545 - -Pm GTH-PBE0-q33 GTH-HYB-q33 - NA - - -Sm GTH-PBE0-q8 GTH-HYB-q8 - NA - -Sm GTH-PBE0-q16 GTH-HYB-q16 - 4 6 0 6 - 0.52678698025111 2 17.25992731023941 -0.72666074908696 - 4 - 0.47629788750401 2 1.75168139694860 1.03129404190589 - -2.65222089042538 - 0.47857755085632 2 -0.09253980512161 0.46790098546903 - -1.11253883184716 - 0.41330925499548 1 -0.62837220867217 - 0.28464783936611 1 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- 4 - 0.44658081119357 2 1.84341322388096 1.32962190886466 - -3.42752865656896 - 0.41486018211781 2 0.56031402042913 1.17685610049091 - -2.77549601132593 - 0.46435364959492 1 -0.61419333903798 - 0.26854754719939 1 -22.90717568269188 - -Tb GTH-PBE0-q37 GTH-HYB-q37 - NA - - -Dy GTH-PBE0-q12 GTH-HYB-q12 - NA - -Dy GTH-PBE0-q20 GTH-HYB-q20 - 4 6 0 10 - 0.51237674648222 2 16.97830593398394 -0.95074748462653 - 4 - 0.44022767307411 2 2.04839288877739 1.37231393052106 - -3.55838654811315 - 0.44657854725135 2 0.01590683762001 0.86333394613079 - -1.95196136263555 - 0.46318277124423 1 -0.56022688605238 - 0.26160351026443 1 -24.02796080001765 - -Dy GTH-PBE0-q38 GTH-HYB-q38 - NA - - -Ho GTH-PBE0-q13 GTH-HYB-q13 - NA - -Ho GTH-PBE0-q21 GTH-HYB-q21 - 4 6 0 11 - 0.50932497337287 2 16.78497538075158 -1.16494115576969 - 4 - 0.43162589601497 2 2.05934067714896 1.42219486118282 - -3.66124505411896 - 0.42428247269309 2 0.36491765490116 0.99398777487478 - -2.35789939794171 - 0.44438521118142 1 -0.64630370549668 - 0.25512304437773 1 -25.29676648986801 - -Ho GTH-PBE0-q39 GTH-HYB-q39 - NA - - -Er GTH-PBE0-q14 GTH-HYB-q14 - NA - -Er GTH-PBE0-q22 GTH-HYB-q22 - 4 6 0 12 - 0.50627672793144 2 17.09456098470777 -1.42811135465731 - 4 - 0.41983108175722 2 2.13498834243347 1.54121528153161 - -3.98779736442798 - 0.41367671505236 2 0.03509144884873 0.96870347190254 - -2.29261755677130 - 0.41397364595134 1 -0.94075383973219 - 0.24905726926693 1 -26.88761159902912 - -Er GTH-PBE0-q40 GTH-HYB-q40 - NA - - -Tm GTH-PBE0-q15 GTH-HYB-q15 - NA - -Tm GTH-PBE0-q23 GTH-HYB-q23 - 4 6 0 13 - 0.50363922263936 2 17.45444818346997 -1.62731960474459 - 4 - 0.41320795289690 2 1.90566195987040 1.59636945935578 - -4.13339845154859 - 0.41701590951248 2 -0.09359236430931 0.94152785761879 - -2.22194146829111 - 0.38638244799444 1 -1.26025939367907 - 0.24382568929796 1 -28.40483686212179 - -Tm GTH-PBE0-q41 GTH-HYB-q41 - NA - - -Yb GTH-PBE0-q16 GTH-HYB-q16 - NA - -Yb GTH-PBE0-q24 GTH-HYB-q24 - 4 6 0 14 - 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1056.0000 1.9697 0.9797 - 297.9018 2004.0000 1057.0000 1.9697 1.9373 188.2849 2004.0000 1059.0000 1.9697 2.9425 - 184.3805 2004.0000 1060.0000 1.9697 2.9455 178.5085 2004.0000 1061.0000 1.9697 2.9413 - 179.3900 2004.0000 1062.0000 1.9697 2.9300 172.7866 2004.0000 1063.0000 1.9697 1.8286 - 180.6115 2004.0000 1064.0000 1.9697 2.8732 169.5717 2004.0000 1065.0000 1.9697 2.9086 - 172.5188 2004.0000 1066.0000 1.9697 2.8965 160.9616 2004.0000 1067.0000 1.9697 2.9242 - 156.3709 2004.0000 1068.0000 1.9697 2.9282 155.3867 2004.0000 1069.0000 1.9697 2.9246 - 163.4855 2004.0000 1070.0000 1.9697 2.8482 150.2119 2004.0000 1071.0000 1.9697 2.9219 - 203.4999 2004.0000 1072.0000 1.9697 1.9254 188.7818 2004.0000 1073.0000 1.9697 1.9459 - 172.1206 2004.0000 1074.0000 1.9697 1.9292 174.1266 2004.0000 1075.0000 1.9697 1.8104 - 152.2648 2004.0000 1076.0000 1.9697 1.8858 143.0584 2004.0000 1077.0000 1.9697 1.8648 - 136.5000 2004.0000 1078.0000 1.9697 1.9188 130.3449 2004.0000 1079.0000 1.9697 0.9846 - 125.9710 2004.0000 1080.0000 1.9697 1.9896 203.7192 2004.0000 1081.0000 1.9697 0.9267 - 185.8638 2004.0000 1082.0000 1.9697 0.9383 180.3069 2004.0000 1083.0000 1.9697 0.9820 - 175.3047 2004.0000 1084.0000 1.9697 0.9815 163.5087 2004.0000 1085.0000 1.9697 0.9954 - 212.5050 2004.0000 1087.0000 1.9697 0.9705 417.5178 2004.0000 1088.0000 1.9697 0.9661 - 397.4291 2004.0000 1089.0000 1.9697 0.9802 346.9426 2004.0000 1090.0000 1.9697 0.9847 - 354.2358 2004.0000 1091.0000 1.9697 0.9647 346.5438 2004.0000 1092.0000 1.9697 0.9766 - 290.7027 2004.0000 1093.0000 1.9697 0.9838 286.9199 2004.0000 1094.0000 1.9697 0.9537 - 278.5664 2004.0000 1095.0000 1.9697 0.9163 303.8161 2004.0000 1096.0000 1.9697 0.9762 - 285.9351 2004.0000 1097.0000 1.9697 0.9705 274.0608 2004.0000 1098.0000 1.9697 0.9581 - 267.1623 2004.0000 1099.0000 1.9697 0.9346 260.4920 2004.0000 1100.0000 1.9697 0.9500 - 257.4956 2004.0000 1101.0000 1.9697 0.9710 255.2143 2004.0000 1102.0000 1.9697 0.9722 - 244.9326 2004.0000 1103.0000 1.9697 0.9569 55.1364 2004.0000 2004.0000 1.9697 1.9697 - 12.4952 2005.0000 1.0000 1.9441 0.9118 8.2586 2005.0000 2.0000 1.9441 0.0000 - 188.7611 2005.0000 3.0000 1.9441 0.0000 110.4185 2005.0000 4.0000 1.9441 0.0000 - 74.9865 2005.0000 5.0000 1.9441 0.0000 50.9090 2005.0000 6.0000 1.9441 0.0000 - 35.6778 2005.0000 7.0000 1.9441 0.0000 27.0247 2005.0000 8.0000 1.9441 0.0000 - 20.4592 2005.0000 9.0000 1.9441 0.0000 15.7127 2005.0000 10.0000 1.9441 0.0000 - 225.7843 2005.0000 11.0000 1.9441 0.0000 175.3914 2005.0000 12.0000 1.9441 0.0000 - 162.4473 2005.0000 13.0000 1.9441 0.0000 128.7459 2005.0000 14.0000 1.9441 0.0000 - 100.8432 2005.0000 15.0000 1.9441 0.0000 83.8847 2005.0000 16.0000 1.9441 0.0000 - 68.6331 2005.0000 17.0000 1.9441 0.0000 56.1926 2005.0000 18.0000 1.9441 0.0000 - 370.1535 2005.0000 19.0000 1.9441 0.0000 306.9078 2005.0000 20.0000 1.9441 0.0000 - 253.9534 2005.0000 21.0000 1.9441 0.0000 245.6647 2005.0000 22.0000 1.9441 0.0000 - 225.1783 2005.0000 23.0000 1.9441 0.0000 177.4000 2005.0000 24.0000 1.9441 0.0000 - 194.1378 2005.0000 25.0000 1.9441 0.0000 152.3887 2005.0000 26.0000 1.9441 0.0000 - 161.8720 2005.0000 27.0000 1.9441 0.0000 166.5614 2005.0000 28.0000 1.9441 0.0000 - 127.6686 2005.0000 29.0000 1.9441 0.0000 131.5252 2005.0000 30.0000 1.9441 0.0000 - 155.8080 2005.0000 31.0000 1.9441 0.0000 137.9956 2005.0000 32.0000 1.9441 0.0000 - 118.1354 2005.0000 33.0000 1.9441 0.0000 106.2140 2005.0000 34.0000 1.9441 0.0000 - 93.1003 2005.0000 35.0000 1.9441 0.0000 81.0518 2005.0000 36.0000 1.9441 0.0000 - 415.2201 2005.0000 37.0000 1.9441 0.0000 365.6571 2005.0000 38.0000 1.9441 0.0000 - 321.2652 2005.0000 39.0000 1.9441 0.0000 289.2869 2005.0000 40.0000 1.9441 0.0000 - 264.1285 2005.0000 41.0000 1.9441 0.0000 204.3092 2005.0000 42.0000 1.9441 0.0000 - 227.7959 2005.0000 43.0000 1.9441 0.0000 173.8767 2005.0000 44.0000 1.9441 0.0000 - 190.0445 2005.0000 45.0000 1.9441 0.0000 176.3381 2005.0000 46.0000 1.9441 0.0000 - 146.9017 2005.0000 47.0000 1.9441 0.0000 155.4778 2005.0000 48.0000 1.9441 0.0000 - 194.7649 2005.0000 49.0000 1.9441 0.0000 180.6996 2005.0000 50.0000 1.9441 0.0000 - 161.5570 2005.0000 51.0000 1.9441 0.0000 150.1754 2005.0000 52.0000 1.9441 0.0000 - 136.0239 2005.0000 53.0000 1.9441 0.0000 122.4634 2005.0000 54.0000 1.9441 0.0000 - 506.5054 2005.0000 55.0000 1.9441 0.0000 465.9766 2005.0000 56.0000 1.9441 0.0000 - 410.5123 2005.0000 57.0000 1.9441 0.0000 190.7463 2005.0000 58.0000 1.9441 2.7991 - 413.1209 2005.0000 59.0000 1.9441 0.0000 396.7581 2005.0000 60.0000 1.9441 0.0000 - 386.8363 2005.0000 61.0000 1.9441 0.0000 377.7092 2005.0000 62.0000 1.9441 0.0000 - 369.6195 2005.0000 63.0000 1.9441 0.0000 291.6491 2005.0000 64.0000 1.9441 0.0000 - 327.2333 2005.0000 65.0000 1.9441 0.0000 315.8875 2005.0000 66.0000 1.9441 0.0000 - 333.5597 2005.0000 67.0000 1.9441 0.0000 326.4963 2005.0000 68.0000 1.9441 0.0000 - 320.1437 2005.0000 69.0000 1.9441 0.0000 316.3522 2005.0000 70.0000 1.9441 0.0000 - 267.2409 2005.0000 71.0000 1.9441 0.0000 263.6848 2005.0000 72.0000 1.9441 0.0000 - 241.0799 2005.0000 73.0000 1.9441 0.0000 203.8567 2005.0000 74.0000 1.9441 0.0000 - 207.5237 2005.0000 75.0000 1.9441 0.0000 188.3408 2005.0000 76.0000 1.9441 0.0000 - 172.6661 2005.0000 77.0000 1.9441 0.0000 143.5317 2005.0000 78.0000 1.9441 0.0000 - 134.1189 2005.0000 79.0000 1.9441 0.0000 138.0677 2005.0000 80.0000 1.9441 0.0000 - 200.0898 2005.0000 81.0000 1.9441 0.0000 196.0895 2005.0000 82.0000 1.9441 0.0000 - 180.6882 2005.0000 83.0000 1.9441 0.0000 172.6136 2005.0000 84.0000 1.9441 0.0000 - 159.5852 2005.0000 85.0000 1.9441 0.0000 146.4721 2005.0000 86.0000 1.9441 0.0000 - 508.3538 2005.0000 87.0000 1.9441 0.0000 476.9291 2005.0000 88.0000 1.9441 0.0000 - 417.3321 2005.0000 89.0000 1.9441 0.0000 364.2526 2005.0000 90.0000 1.9441 0.0000 - 370.2017 2005.0000 91.0000 1.9441 0.0000 356.5109 2005.0000 92.0000 1.9441 0.0000 - 299.3533 2005.0000 93.0000 1.9441 0.0000 361.4031 2005.0000 94.0000 1.9441 0.0000 - 351.4029 2005.0000 95.0000 1.9441 0.0000 312.5903 2005.0000 96.0000 1.9441 0.0000 - 329.8190 2005.0000 97.0000 1.9441 0.0000 324.1574 2005.0000 98.0000 1.9441 0.0000 - 314.0458 2005.0000 99.0000 1.9441 0.0000 303.9901 2005.0000 100.0000 1.9441 0.0000 - 297.1962 2005.0000 101.0000 1.9441 0.0000 289.3219 2005.0000 102.0000 1.9441 0.0000 - 279.7910 2005.0000 103.0000 1.9441 0.0000 20.0597 2005.0000 1001.0000 1.9441 0.0000 - 64.2553 2005.0000 1003.0000 1.9441 0.9865 82.1430 2005.0000 1004.0000 1.9441 0.9808 - 63.1685 2005.0000 1005.0000 1.9441 0.9706 47.7462 2005.0000 1006.0000 1.9441 0.9868 - 33.2677 2005.0000 1007.0000 1.9441 0.9944 24.2416 2005.0000 1008.0000 1.9441 0.9925 - 16.6531 2005.0000 1009.0000 1.9441 0.9982 93.7159 2005.0000 1011.0000 1.9441 0.9684 - 144.9783 2005.0000 1012.0000 1.9441 0.9628 147.3766 2005.0000 1013.0000 1.9441 0.9648 - 119.0889 2005.0000 1014.0000 1.9441 0.9507 97.8947 2005.0000 1015.0000 1.9441 0.9947 - 82.9497 2005.0000 1016.0000 1.9441 0.9948 67.9132 2005.0000 1017.0000 1.9441 0.9972 - 129.5963 2005.0000 1019.0000 1.9441 0.9767 245.9498 2005.0000 1020.0000 1.9441 0.9831 - 130.1725 2005.0000 1021.0000 1.9441 1.8627 125.7017 2005.0000 1022.0000 1.9441 1.8299 - 123.1529 2005.0000 1023.0000 1.9441 1.9138 121.9340 2005.0000 1024.0000 1.9441 1.8269 - 112.4648 2005.0000 1025.0000 1.9441 1.6406 104.1437 2005.0000 1026.0000 1.9441 1.6483 - 99.3343 2005.0000 1027.0000 1.9441 1.7149 97.0816 2005.0000 1028.0000 1.9441 1.7937 - 95.7007 2005.0000 1029.0000 1.9441 0.9576 90.1351 2005.0000 1030.0000 1.9441 1.9419 - 146.4890 2005.0000 1031.0000 1.9441 0.9601 129.2227 2005.0000 1032.0000 1.9441 0.9434 - 116.1535 2005.0000 1033.0000 1.9441 0.9889 106.2491 2005.0000 1034.0000 1.9441 0.9901 - 93.7374 2005.0000 1035.0000 1.9441 0.9974 154.7827 2005.0000 1037.0000 1.9441 0.9738 - 299.2914 2005.0000 1038.0000 1.9441 0.9801 230.1384 2005.0000 1039.0000 1.9441 1.9153 - 172.1810 2005.0000 1040.0000 1.9441 1.9355 173.7946 2005.0000 1041.0000 1.9441 1.9545 - 162.1983 2005.0000 1042.0000 1.9441 1.9420 181.3885 2005.0000 1043.0000 1.9441 1.6682 - 141.6201 2005.0000 1044.0000 1.9441 1.8584 132.4776 2005.0000 1045.0000 1.9441 1.9003 - 123.0227 2005.0000 1046.0000 1.9441 1.8630 118.9236 2005.0000 1047.0000 1.9441 0.9679 - 117.8843 2005.0000 1048.0000 1.9441 1.9539 185.8576 2005.0000 1049.0000 1.9441 0.9633 - 168.7248 2005.0000 1050.0000 1.9441 0.9514 158.4037 2005.0000 1051.0000 1.9441 0.9749 - 150.0870 2005.0000 1052.0000 1.9441 0.9811 137.3020 2005.0000 1053.0000 1.9441 0.9968 - 183.6568 2005.0000 1055.0000 1.9441 0.9909 388.0268 2005.0000 1056.0000 1.9441 0.9797 - 291.2744 2005.0000 1057.0000 1.9441 1.9373 185.0194 2005.0000 1059.0000 1.9441 2.9425 - 181.1913 2005.0000 1060.0000 1.9441 2.9455 175.4697 2005.0000 1061.0000 1.9441 2.9413 - 176.2659 2005.0000 1062.0000 1.9441 2.9300 169.5824 2005.0000 1063.0000 1.9441 1.8286 - 177.3613 2005.0000 1064.0000 1.9441 2.8732 166.6202 2005.0000 1065.0000 1.9441 2.9086 - 169.4228 2005.0000 1066.0000 1.9441 2.8965 158.2170 2005.0000 1067.0000 1.9441 2.9242 - 153.7302 2005.0000 1068.0000 1.9441 2.9282 152.7300 2005.0000 1069.0000 1.9441 2.9246 - 160.4620 2005.0000 1070.0000 1.9441 2.8482 147.6636 2005.0000 1071.0000 1.9441 2.9219 - 199.1929 2005.0000 1072.0000 1.9441 1.9254 185.1452 2005.0000 1073.0000 1.9441 1.9459 - 169.1811 2005.0000 1074.0000 1.9441 1.9292 170.8918 2005.0000 1075.0000 1.9441 1.8104 - 150.1755 2005.0000 1076.0000 1.9441 1.8858 141.3085 2005.0000 1077.0000 1.9441 1.8648 - 134.9708 2005.0000 1078.0000 1.9441 1.9188 128.9734 2005.0000 1079.0000 1.9441 0.9846 - 124.8168 2005.0000 1080.0000 1.9441 1.9896 199.6443 2005.0000 1081.0000 1.9441 0.9267 - 182.5270 2005.0000 1082.0000 1.9441 0.9383 177.3400 2005.0000 1083.0000 1.9441 0.9820 - 172.7071 2005.0000 1084.0000 1.9441 0.9815 161.5337 2005.0000 1085.0000 1.9441 0.9954 - 206.0444 2005.0000 1087.0000 1.9441 0.9705 402.1065 2005.0000 1088.0000 1.9441 0.9661 - 381.7798 2005.0000 1089.0000 1.9441 0.9802 334.3079 2005.0000 1090.0000 1.9441 0.9847 - 341.1297 2005.0000 1091.0000 1.9441 0.9647 333.6445 2005.0000 1092.0000 1.9441 0.9766 - 281.0012 2005.0000 1093.0000 1.9441 0.9838 277.0560 2005.0000 1094.0000 1.9441 0.9537 - 268.9730 2005.0000 1095.0000 1.9441 0.9163 292.7734 2005.0000 1096.0000 1.9441 0.9762 - 275.7120 2005.0000 1097.0000 1.9441 0.9705 264.3699 2005.0000 1098.0000 1.9441 0.9581 - 257.7504 2005.0000 1099.0000 1.9441 0.9346 251.3605 2005.0000 1100.0000 1.9441 0.9500 - 248.4416 2005.0000 1101.0000 1.9441 0.9710 246.1303 2005.0000 1102.0000 1.9441 0.9722 - 236.4105 2005.0000 1103.0000 1.9441 0.9569 53.9919 2005.0000 2004.0000 1.9441 1.9697 - 53.1128 2005.0000 2005.0000 1.9441 1.9441 9.4203 2006.0000 1.0000 1.9985 0.9118 - 6.5027 2006.0000 2.0000 1.9985 0.0000 123.7707 2006.0000 3.0000 1.9985 0.0000 - 76.7552 2006.0000 4.0000 1.9985 0.0000 54.0854 2006.0000 5.0000 1.9985 0.0000 - 37.8419 2006.0000 6.0000 1.9985 0.0000 27.1704 2006.0000 7.0000 1.9985 0.0000 - 20.9597 2006.0000 8.0000 1.9985 0.0000 16.1312 2006.0000 9.0000 1.9985 0.0000 - 12.5629 2006.0000 10.0000 1.9985 0.0000 148.7618 2006.0000 11.0000 1.9985 0.0000 - 120.7386 2006.0000 12.0000 1.9985 0.0000 113.8560 2006.0000 13.0000 1.9985 0.0000 - 92.4931 2006.0000 14.0000 1.9985 0.0000 74.0784 2006.0000 15.0000 1.9985 0.0000 - 62.5953 2006.0000 16.0000 1.9985 0.0000 52.0208 2006.0000 17.0000 1.9985 0.0000 - 43.2064 2006.0000 18.0000 1.9985 0.0000 242.6366 2006.0000 19.0000 1.9985 0.0000 - 208.0223 2006.0000 20.0000 1.9985 0.0000 173.4630 2006.0000 21.0000 1.9985 0.0000 - 169.2064 2006.0000 22.0000 1.9985 0.0000 155.8387 2006.0000 23.0000 1.9985 0.0000 - 123.2591 2006.0000 24.0000 1.9985 0.0000 135.2994 2006.0000 25.0000 1.9985 0.0000 - 106.7326 2006.0000 26.0000 1.9985 0.0000 114.0913 2006.0000 27.0000 1.9985 0.0000 - 116.8072 2006.0000 28.0000 1.9985 0.0000 89.9515 2006.0000 29.0000 1.9985 0.0000 - 93.6870 2006.0000 30.0000 1.9985 0.0000 110.2770 2006.0000 31.0000 1.9985 0.0000 - 99.4698 2006.0000 32.0000 1.9985 0.0000 86.6895 2006.0000 33.0000 1.9985 0.0000 - 78.8838 2006.0000 34.0000 1.9985 0.0000 70.0352 2006.0000 35.0000 1.9985 0.0000 - 61.7254 2006.0000 36.0000 1.9985 0.0000 273.3757 2006.0000 37.0000 1.9985 0.0000 - 247.8285 2006.0000 38.0000 1.9985 0.0000 220.8830 2006.0000 39.0000 1.9985 0.0000 - 200.7817 2006.0000 40.0000 1.9985 0.0000 184.5477 2006.0000 41.0000 1.9985 0.0000 - 144.6355 2006.0000 42.0000 1.9985 0.0000 160.4520 2006.0000 43.0000 1.9985 0.0000 - 124.2389 2006.0000 44.0000 1.9985 0.0000 135.4760 2006.0000 45.0000 1.9985 0.0000 - 126.2362 2006.0000 46.0000 1.9985 0.0000 105.3572 2006.0000 47.0000 1.9985 0.0000 - 111.9252 2006.0000 48.0000 1.9985 0.0000 138.2831 2006.0000 49.0000 1.9985 0.0000 - 130.0766 2006.0000 50.0000 1.9985 0.0000 118.0337 2006.0000 51.0000 1.9985 0.0000 - 110.7747 2006.0000 52.0000 1.9985 0.0000 101.4216 2006.0000 53.0000 1.9985 0.0000 - 92.2876 2006.0000 54.0000 1.9985 0.0000 333.8130 2006.0000 55.0000 1.9985 0.0000 - 314.6837 2006.0000 56.0000 1.9985 0.0000 281.1504 2006.0000 57.0000 1.9985 0.0000 - 139.1811 2006.0000 58.0000 1.9985 2.7991 280.4649 2006.0000 59.0000 1.9985 0.0000 - 269.9865 2006.0000 60.0000 1.9985 0.0000 263.3922 2006.0000 61.0000 1.9985 0.0000 - 257.3029 2006.0000 62.0000 1.9985 0.0000 251.9099 2006.0000 63.0000 1.9985 0.0000 - 202.2978 2006.0000 64.0000 1.9985 0.0000 222.0934 2006.0000 65.0000 1.9985 0.0000 - 214.9399 2006.0000 66.0000 1.9985 0.0000 228.0857 2006.0000 67.0000 1.9985 0.0000 - 223.3166 2006.0000 68.0000 1.9985 0.0000 219.0722 2006.0000 69.0000 1.9985 0.0000 - 216.3044 2006.0000 70.0000 1.9985 0.0000 184.8705 2006.0000 71.0000 1.9985 0.0000 - 184.9362 2006.0000 72.0000 1.9985 0.0000 170.7285 2006.0000 73.0000 1.9985 0.0000 - 145.7774 2006.0000 74.0000 1.9985 0.0000 148.8321 2006.0000 75.0000 1.9985 0.0000 - 136.2410 2006.0000 76.0000 1.9985 0.0000 125.8004 2006.0000 77.0000 1.9985 0.0000 - 105.5920 2006.0000 78.0000 1.9985 0.0000 99.0454 2006.0000 79.0000 1.9985 0.0000 - 102.1266 2006.0000 80.0000 1.9985 0.0000 143.0720 2006.0000 81.0000 1.9985 0.0000 - 141.5746 2006.0000 82.0000 1.9985 0.0000 132.1155 2006.0000 83.0000 1.9985 0.0000 - 127.1952 2006.0000 84.0000 1.9985 0.0000 118.7550 2006.0000 85.0000 1.9985 0.0000 - 110.0314 2006.0000 86.0000 1.9985 0.0000 336.7044 2006.0000 87.0000 1.9985 0.0000 - 323.0399 2006.0000 88.0000 1.9985 0.0000 286.2263 2006.0000 89.0000 1.9985 0.0000 - 254.3362 2006.0000 90.0000 1.9985 0.0000 256.7007 2006.0000 91.0000 1.9985 0.0000 - 247.4233 2006.0000 92.0000 1.9985 0.0000 208.4715 2006.0000 93.0000 1.9985 0.0000 - 248.6540 2006.0000 94.0000 1.9985 0.0000 242.0719 2006.0000 95.0000 1.9985 0.0000 - 217.9228 2006.0000 96.0000 1.9985 0.0000 227.8590 2006.0000 97.0000 1.9985 0.0000 - 223.7857 2006.0000 98.0000 1.9985 0.0000 217.1142 2006.0000 99.0000 1.9985 0.0000 - 210.4979 2006.0000 100.0000 1.9985 0.0000 205.9496 2006.0000 101.0000 1.9985 0.0000 - 200.7749 2006.0000 102.0000 1.9985 0.0000 192.6377 2006.0000 103.0000 1.9985 0.0000 - 14.7623 2006.0000 1001.0000 1.9985 0.0000 44.9320 2006.0000 1003.0000 1.9985 0.9865 - 57.8805 2006.0000 1004.0000 1.9985 0.9808 45.9632 2006.0000 1005.0000 1.9985 0.9706 - 35.5219 2006.0000 1006.0000 1.9985 0.9868 25.3827 2006.0000 1007.0000 1.9985 0.9944 - 18.9034 2006.0000 1008.0000 1.9985 0.9925 13.3529 2006.0000 1009.0000 1.9985 0.9982 - 65.2739 2006.0000 1011.0000 1.9985 0.9684 100.5817 2006.0000 1012.0000 1.9985 0.9628 - 103.7907 2006.0000 1013.0000 1.9985 0.9648 85.9068 2006.0000 1014.0000 1.9985 0.9507 - 71.9914 2006.0000 1015.0000 1.9985 0.9947 61.8916 2006.0000 1016.0000 1.9985 0.9948 - 51.4721 2006.0000 1017.0000 1.9985 0.9972 92.0240 2006.0000 1019.0000 1.9985 0.9767 - 167.4145 2006.0000 1020.0000 1.9985 0.9831 93.8911 2006.0000 1021.0000 1.9985 1.8627 - 90.7838 2006.0000 1022.0000 1.9985 1.8299 88.9429 2006.0000 1023.0000 1.9985 1.9138 - 87.8889 2006.0000 1024.0000 1.9985 1.8269 81.8731 2006.0000 1025.0000 1.9985 1.6406 - 76.1132 2006.0000 1026.0000 1.9985 1.6483 72.6443 2006.0000 1027.0000 1.9985 1.7149 - 70.9444 2006.0000 1028.0000 1.9985 1.7937 69.4058 2006.0000 1029.0000 1.9985 0.9576 - 66.2838 2006.0000 1030.0000 1.9985 1.9419 104.1881 2006.0000 1031.0000 1.9985 0.9601 - 93.5893 2006.0000 1032.0000 1.9985 0.9434 85.3379 2006.0000 1033.0000 1.9985 0.9889 - 78.9029 2006.0000 1034.0000 1.9985 0.9901 70.4744 2006.0000 1035.0000 1.9985 0.9974 - 110.4856 2006.0000 1037.0000 1.9985 0.9738 203.5706 2006.0000 1038.0000 1.9985 0.9801 - 161.1115 2006.0000 1039.0000 1.9985 1.9153 124.1920 2006.0000 1040.0000 1.9985 1.9355 - 125.3625 2006.0000 1041.0000 1.9985 1.9545 117.5524 2006.0000 1042.0000 1.9985 1.9420 - 129.7079 2006.0000 1043.0000 1.9985 1.6682 103.7956 2006.0000 1044.0000 1.9985 1.8584 - 97.2961 2006.0000 1045.0000 1.9985 1.9003 90.6249 2006.0000 1046.0000 1.9985 1.8630 - 87.4951 2006.0000 1047.0000 1.9985 0.9679 87.2915 2006.0000 1048.0000 1.9985 1.9539 - 132.6505 2006.0000 1049.0000 1.9985 0.9633 122.2030 2006.0000 1050.0000 1.9985 0.9514 - 115.9742 2006.0000 1051.0000 1.9985 0.9749 110.7711 2006.0000 1052.0000 1.9985 0.9811 - 102.3489 2006.0000 1053.0000 1.9985 0.9968 132.4662 2006.0000 1055.0000 1.9985 0.9909 - 262.6181 2006.0000 1056.0000 1.9985 0.9797 203.4829 2006.0000 1057.0000 1.9985 1.9373 - 135.1380 2006.0000 1059.0000 1.9985 2.9425 132.3691 2006.0000 1060.0000 1.9985 2.9455 - 128.3013 2006.0000 1061.0000 1.9985 2.9413 128.5963 2006.0000 1062.0000 1.9985 2.9300 - 122.9404 2006.0000 1063.0000 1.9985 1.8286 129.2461 2006.0000 1064.0000 1.9985 2.8732 - 121.6899 2006.0000 1065.0000 1.9985 2.9086 123.2619 2006.0000 1066.0000 1.9985 2.8965 - 115.7612 2006.0000 1067.0000 1.9985 2.9242 112.5588 2006.0000 1068.0000 1.9985 2.9282 - 111.7498 2006.0000 1069.0000 1.9985 2.9246 116.9313 2006.0000 1070.0000 1.9985 2.8482 - 108.1430 2006.0000 1071.0000 1.9985 2.9219 142.1837 2006.0000 1072.0000 1.9985 1.9254 - 133.4248 2006.0000 1073.0000 1.9985 1.9459 123.1362 2006.0000 1074.0000 1.9985 1.9292 - 123.4063 2006.0000 1075.0000 1.9985 1.8104 110.8275 2006.0000 1076.0000 1.9985 1.8858 - 104.7264 2006.0000 1077.0000 1.9985 1.8648 100.3012 2006.0000 1078.0000 1.9985 1.9188 - 95.9227 2006.0000 1079.0000 1.9985 0.9846 93.4628 2006.0000 1080.0000 1.9985 1.9896 - 143.2496 2006.0000 1081.0000 1.9985 0.9267 132.8283 2006.0000 1082.0000 1.9985 0.9383 - 130.0404 2006.0000 1083.0000 1.9985 0.9820 127.3976 2006.0000 1084.0000 1.9985 0.9815 - 120.1967 2006.0000 1085.0000 1.9985 0.9954 148.1742 2006.0000 1087.0000 1.9985 0.9705 - 273.0488 2006.0000 1088.0000 1.9985 0.9661 263.5169 2006.0000 1089.0000 1.9985 0.9802 - 234.4124 2006.0000 1090.0000 1.9985 0.9847 237.5720 2006.0000 1091.0000 1.9985 0.9647 - 232.3072 2006.0000 1092.0000 1.9985 0.9766 197.0606 2006.0000 1093.0000 1.9985 0.9838 - 192.8441 2006.0000 1094.0000 1.9985 0.9537 187.5522 2006.0000 1095.0000 1.9985 0.9163 - 204.9892 2006.0000 1096.0000 1.9985 0.9762 192.7337 2006.0000 1097.0000 1.9985 0.9705 - 183.9553 2006.0000 1098.0000 1.9985 0.9581 179.4445 2006.0000 1099.0000 1.9985 0.9346 - 175.1474 2006.0000 1100.0000 1.9985 0.9500 173.0655 2006.0000 1101.0000 1.9985 0.9710 - 171.6386 2006.0000 1102.0000 1.9985 0.9722 167.2561 2006.0000 1103.0000 1.9985 0.9569 - 39.2814 2006.0000 2004.0000 1.9985 1.9697 38.9834 2006.0000 2005.0000 1.9985 1.9441 - 29.3602 2006.0000 2006.0000 1.9985 1.9985 7.6610 2007.0000 1.0000 2.0143 0.9118 - 5.4559 2007.0000 2.0000 2.0143 0.0000 94.0060 2007.0000 3.0000 2.0143 0.0000 - 59.5983 2007.0000 4.0000 2.0143 0.0000 42.8348 2007.0000 5.0000 2.0143 0.0000 - 30.5305 2007.0000 6.0000 2.0143 0.0000 22.2794 2007.0000 7.0000 2.0143 0.0000 - 17.4093 2007.0000 8.0000 2.0143 0.0000 13.5613 2007.0000 9.0000 2.0143 0.0000 - 10.6740 2007.0000 10.0000 2.0143 0.0000 113.3031 2007.0000 11.0000 2.0143 0.0000 - 93.4130 2007.0000 12.0000 2.0143 0.0000 88.8407 2007.0000 13.0000 2.0143 0.0000 - 73.0858 2007.0000 14.0000 2.0143 0.0000 59.2859 2007.0000 15.0000 2.0143 0.0000 - 50.5946 2007.0000 16.0000 2.0143 0.0000 42.4816 2007.0000 17.0000 2.0143 0.0000 - 35.6334 2007.0000 18.0000 2.0143 0.0000 185.2181 2007.0000 19.0000 2.0143 0.0000 - 160.2750 2007.0000 20.0000 2.0143 0.0000 134.0314 2007.0000 21.0000 2.0143 0.0000 - 131.3015 2007.0000 22.0000 2.0143 0.0000 121.2119 2007.0000 23.0000 2.0143 0.0000 - 96.2547 2007.0000 24.0000 2.0143 0.0000 105.6080 2007.0000 25.0000 2.0143 0.0000 - 83.6916 2007.0000 26.0000 2.0143 0.0000 89.5345 2007.0000 27.0000 2.0143 0.0000 - 91.4295 2007.0000 28.0000 2.0143 0.0000 70.7639 2007.0000 29.0000 2.0143 0.0000 - 73.9210 2007.0000 30.0000 2.0143 0.0000 86.6194 2007.0000 31.0000 2.0143 0.0000 - 78.8235 2007.0000 32.0000 2.0143 0.0000 69.3770 2007.0000 33.0000 2.0143 0.0000 - 63.5919 2007.0000 34.0000 2.0143 0.0000 56.9187 2007.0000 35.0000 2.0143 0.0000 - 50.5746 2007.0000 36.0000 2.0143 0.0000 209.2378 2007.0000 37.0000 2.0143 0.0000 - 191.1268 2007.0000 38.0000 2.0143 0.0000 171.3574 2007.0000 39.0000 2.0143 0.0000 - 156.4540 2007.0000 40.0000 2.0143 0.0000 144.3122 2007.0000 41.0000 2.0143 0.0000 - 114.0004 2007.0000 42.0000 2.0143 0.0000 126.0801 2007.0000 43.0000 2.0143 0.0000 - 98.4728 2007.0000 44.0000 2.0143 0.0000 107.1084 2007.0000 45.0000 2.0143 0.0000 - 100.0370 2007.0000 46.0000 2.0143 0.0000 83.7875 2007.0000 47.0000 2.0143 0.0000 - 88.9858 2007.0000 48.0000 2.0143 0.0000 109.0825 2007.0000 49.0000 2.0143 0.0000 - 103.2113 2007.0000 50.0000 2.0143 0.0000 94.3654 2007.0000 51.0000 2.0143 0.0000 - 89.0359 2007.0000 52.0000 2.0143 0.0000 82.0374 2007.0000 53.0000 2.0143 0.0000 - 75.1427 2007.0000 54.0000 2.0143 0.0000 255.7499 2007.0000 55.0000 2.0143 0.0000 - 242.5528 2007.0000 56.0000 2.0143 0.0000 217.8948 2007.0000 57.0000 2.0143 0.0000 - 111.2827 2007.0000 58.0000 2.0143 2.7991 216.7820 2007.0000 59.0000 2.0143 0.0000 - 208.8357 2007.0000 60.0000 2.0143 0.0000 203.7729 2007.0000 61.0000 2.0143 0.0000 - 199.0885 2007.0000 62.0000 2.0143 0.0000 194.9397 2007.0000 63.0000 2.0143 0.0000 - 157.9221 2007.0000 64.0000 2.0143 0.0000 172.0857 2007.0000 65.0000 2.0143 0.0000 - 166.7356 2007.0000 66.0000 2.0143 0.0000 176.7026 2007.0000 67.0000 2.0143 0.0000 - 173.0120 2007.0000 68.0000 2.0143 0.0000 169.7429 2007.0000 69.0000 2.0143 0.0000 - 167.5247 2007.0000 70.0000 2.0143 0.0000 144.0208 2007.0000 71.0000 2.0143 0.0000 - 144.7985 2007.0000 72.0000 2.0143 0.0000 134.3399 2007.0000 73.0000 2.0143 0.0000 - 115.4406 2007.0000 74.0000 2.0143 0.0000 117.9845 2007.0000 75.0000 2.0143 0.0000 - 108.5136 2007.0000 76.0000 2.0143 0.0000 100.6104 2007.0000 77.0000 2.0143 0.0000 - 85.0197 2007.0000 78.0000 2.0143 0.0000 79.9625 2007.0000 79.0000 2.0143 0.0000 - 82.4540 2007.0000 80.0000 2.0143 0.0000 113.4882 2007.0000 81.0000 2.0143 0.0000 - 112.6829 2007.0000 82.0000 2.0143 0.0000 105.7911 2007.0000 83.0000 2.0143 0.0000 - 102.2646 2007.0000 84.0000 2.0143 0.0000 96.0071 2007.0000 85.0000 2.0143 0.0000 - 89.4589 2007.0000 86.0000 2.0143 0.0000 258.8013 2007.0000 87.0000 2.0143 0.0000 - 249.6044 2007.0000 88.0000 2.0143 0.0000 222.3021 2007.0000 89.0000 2.0143 0.0000 - 199.2506 2007.0000 90.0000 2.0143 0.0000 200.5972 2007.0000 91.0000 2.0143 0.0000 - 193.4696 2007.0000 92.0000 2.0143 0.0000 163.7879 2007.0000 93.0000 2.0143 0.0000 - 193.6864 2007.0000 94.0000 2.0143 0.0000 188.6551 2007.0000 95.0000 2.0143 0.0000 - 170.8169 2007.0000 96.0000 2.0143 0.0000 177.7933 2007.0000 97.0000 2.0143 0.0000 - 174.5340 2007.0000 98.0000 2.0143 0.0000 169.4263 2007.0000 99.0000 2.0143 0.0000 - 164.3715 2007.0000 100.0000 2.0143 0.0000 160.8735 2007.0000 101.0000 2.0143 0.0000 - 156.9244 2007.0000 102.0000 2.0143 0.0000 150.7726 2007.0000 103.0000 2.0143 0.0000 - 11.8214 2007.0000 1001.0000 2.0143 0.0000 35.0194 2007.0000 1003.0000 2.0143 0.9865 - 45.3164 2007.0000 1004.0000 2.0143 0.9808 36.6063 2007.0000 1005.0000 2.0143 0.9706 - 28.6938 2007.0000 1006.0000 2.0143 0.9868 20.8501 2007.0000 1007.0000 2.0143 0.9944 - 15.7631 2007.0000 1008.0000 2.0143 0.9925 11.3571 2007.0000 1009.0000 2.0143 0.9982 - 50.8672 2007.0000 1011.0000 2.0143 0.9684 78.1760 2007.0000 1012.0000 2.0143 0.9628 - 81.2026 2007.0000 1013.0000 2.0143 0.9648 68.0504 2007.0000 1014.0000 2.0143 0.9507 - 57.6632 2007.0000 1015.0000 2.0143 0.9947 50.0298 2007.0000 1016.0000 2.0143 0.9948 - 42.0367 2007.0000 1017.0000 2.0143 0.9972 72.6818 2007.0000 1019.0000 2.0143 0.9767 - 129.5841 2007.0000 1020.0000 2.0143 0.9831 74.5587 2007.0000 1021.0000 2.0143 1.8627 - 72.1828 2007.0000 1022.0000 2.0143 1.8299 70.7347 2007.0000 1023.0000 2.0143 1.9138 - 69.8471 2007.0000 1024.0000 2.0143 1.8269 65.3415 2007.0000 1025.0000 2.0143 1.6406 - 60.8920 2007.0000 1026.0000 2.0143 1.6483 58.1611 2007.0000 1027.0000 2.0143 1.7149 - 56.7868 2007.0000 1028.0000 2.0143 1.7937 55.3789 2007.0000 1029.0000 2.0143 0.9576 - 53.2070 2007.0000 1030.0000 2.0143 1.9419 82.0402 2007.0000 1031.0000 2.0143 0.9601 - 74.3627 2007.0000 1032.0000 2.0143 0.9434 68.3477 2007.0000 1033.0000 2.0143 0.9889 - 63.6074 2007.0000 1034.0000 2.0143 0.9901 57.2578 2007.0000 1035.0000 2.0143 0.9974 - 87.5447 2007.0000 1037.0000 2.0143 0.9738 157.6836 2007.0000 1038.0000 2.0143 0.9801 - 126.3470 2007.0000 1039.0000 2.0143 1.9153 98.7165 2007.0000 1040.0000 2.0143 1.9355 - 99.6625 2007.0000 1041.0000 2.0143 1.9545 93.7434 2007.0000 1042.0000 2.0143 1.9420 - 102.8506 2007.0000 1043.0000 2.0143 1.6682 83.2744 2007.0000 1044.0000 2.0143 1.8584 - 78.1976 2007.0000 1045.0000 2.0143 1.9003 72.9965 2007.0000 1046.0000 2.0143 1.8630 - 70.4509 2007.0000 1047.0000 2.0143 0.9679 70.4420 2007.0000 1048.0000 2.0143 1.9539 - 104.8972 2007.0000 1049.0000 2.0143 0.9633 97.2826 2007.0000 1050.0000 2.0143 0.9514 - 92.8262 2007.0000 1051.0000 2.0143 0.9749 89.0582 2007.0000 1052.0000 2.0143 0.9811 - 82.7713 2007.0000 1053.0000 2.0143 0.9968 105.3726 2007.0000 1055.0000 2.0143 0.9909 - 203.2396 2007.0000 1056.0000 2.0143 0.9797 159.4968 2007.0000 1057.0000 2.0143 1.9373 - 108.1159 2007.0000 1059.0000 2.0143 2.9425 105.9150 2007.0000 1060.0000 2.0143 2.9455 - 102.7150 2007.0000 1061.0000 2.0143 2.9413 102.8398 2007.0000 1062.0000 2.0143 2.9300 - 98.0628 2007.0000 1063.0000 2.0143 1.8286 103.2648 2007.0000 1064.0000 2.0143 2.8732 - 97.3591 2007.0000 1065.0000 2.0143 2.9086 98.4445 2007.0000 1066.0000 2.0143 2.8965 - 92.6939 2007.0000 1067.0000 2.0143 2.9242 90.1627 2007.0000 1068.0000 2.0143 2.9282 - 89.4774 2007.0000 1069.0000 2.0143 2.9246 93.3808 2007.0000 1070.0000 2.0143 2.8482 - 86.6202 2007.0000 1071.0000 2.0143 2.9219 112.4717 2007.0000 1072.0000 2.0143 1.9254 - 106.0746 2007.0000 1073.0000 2.0143 1.9459 98.4199 2007.0000 1074.0000 2.0143 1.9292 - 98.2720 2007.0000 1075.0000 2.0143 1.8104 89.2508 2007.0000 1076.0000 2.0143 1.8858 - 84.5790 2007.0000 1077.0000 2.0143 1.8648 81.1635 2007.0000 1078.0000 2.0143 1.9188 - 77.7115 2007.0000 1079.0000 2.0143 0.9846 75.9482 2007.0000 1080.0000 2.0143 1.9896 - 113.7563 2007.0000 1081.0000 2.0143 0.9267 106.1418 2007.0000 1082.0000 2.0143 0.9383 - 104.2768 2007.0000 1083.0000 2.0143 0.9820 102.4740 2007.0000 1084.0000 2.0143 0.9815 - 97.1579 2007.0000 1085.0000 2.0143 0.9954 117.8412 2007.0000 1087.0000 2.0143 0.9705 - 211.8107 2007.0000 1088.0000 2.0143 0.9661 205.3921 2007.0000 1089.0000 2.0143 0.9802 - 184.1547 2007.0000 1090.0000 2.0143 0.9847 186.1700 2007.0000 1091.0000 2.0143 0.9647 - 182.0251 2007.0000 1092.0000 2.0143 0.9766 155.2636 2007.0000 1093.0000 2.0143 0.9838 - 151.4929 2007.0000 1094.0000 2.0143 0.9537 147.4269 2007.0000 1095.0000 2.0143 0.9163 - 161.0684 2007.0000 1096.0000 2.0143 0.9762 151.4499 2007.0000 1097.0000 2.0143 0.9705 - 144.3786 2007.0000 1098.0000 2.0143 0.9581 140.8714 2007.0000 1099.0000 2.0143 0.9346 - 137.5480 2007.0000 1100.0000 2.0143 0.9500 135.8953 2007.0000 1101.0000 2.0143 0.9710 - 134.7860 2007.0000 1102.0000 2.0143 0.9722 132.0410 2007.0000 1103.0000 2.0143 0.9569 - 31.2407 2007.0000 2004.0000 2.0143 1.9697 31.2221 2007.0000 2005.0000 2.0143 1.9441 - 23.8965 2007.0000 2006.0000 2.0143 1.9985 19.6768 2007.0000 2007.0000 2.0143 2.0143 - 5.3717 2008.0000 1.0000 1.9887 0.9118 4.0179 2008.0000 2.0000 1.9887 0.0000 - 58.6703 2008.0000 3.0000 1.9887 0.0000 38.7027 2008.0000 4.0000 1.9887 0.0000 - 28.7713 2008.0000 5.0000 1.9887 0.0000 21.1428 2008.0000 6.0000 1.9887 0.0000 - 15.8364 2008.0000 7.0000 1.9887 0.0000 12.6277 2008.0000 8.0000 1.9887 0.0000 - 10.0222 2008.0000 9.0000 1.9887 0.0000 8.0175 2008.0000 10.0000 1.9887 0.0000 - 71.0999 2008.0000 11.0000 1.9887 0.0000 60.2983 2008.0000 12.0000 1.9887 0.0000 - 58.1951 2008.0000 13.0000 1.9887 0.0000 48.9066 2008.0000 14.0000 1.9887 0.0000 - 40.5167 2008.0000 15.0000 1.9887 0.0000 35.1377 2008.0000 16.0000 1.9887 0.0000 - 29.9918 2008.0000 17.0000 1.9887 0.0000 25.5514 2008.0000 18.0000 1.9887 0.0000 - 116.7069 2008.0000 19.0000 1.9887 0.0000 102.7126 2008.0000 20.0000 1.9887 0.0000 - 86.3365 2008.0000 21.0000 1.9887 0.0000 85.2219 2008.0000 22.0000 1.9887 0.0000 - 79.0003 2008.0000 23.0000 1.9887 0.0000 63.1867 2008.0000 24.0000 1.9887 0.0000 - 69.2598 2008.0000 25.0000 1.9887 0.0000 55.3356 2008.0000 26.0000 1.9887 0.0000 - 59.2688 2008.0000 27.0000 1.9887 0.0000 60.2575 2008.0000 28.0000 1.9887 0.0000 - 47.0585 2008.0000 29.0000 1.9887 0.0000 49.3897 2008.0000 30.0000 1.9887 0.0000 - 57.4016 2008.0000 31.0000 1.9887 0.0000 53.0110 2008.0000 32.0000 1.9887 0.0000 - 47.4202 2008.0000 33.0000 1.9887 0.0000 43.9819 2008.0000 34.0000 1.9887 0.0000 - 39.8821 2008.0000 35.0000 1.9887 0.0000 35.8961 2008.0000 36.0000 1.9887 0.0000 - 132.4879 2008.0000 37.0000 1.9887 0.0000 122.6928 2008.0000 38.0000 1.9887 0.0000 - 111.1606 2008.0000 39.0000 1.9887 0.0000 102.2836 2008.0000 40.0000 1.9887 0.0000 - 94.9281 2008.0000 41.0000 1.9887 0.0000 76.0239 2008.0000 42.0000 1.9887 0.0000 - 83.6409 2008.0000 43.0000 1.9887 0.0000 66.3025 2008.0000 44.0000 1.9887 0.0000 - 71.8071 2008.0000 45.0000 1.9887 0.0000 67.3354 2008.0000 46.0000 1.9887 0.0000 - 56.7511 2008.0000 47.0000 1.9887 0.0000 60.2334 2008.0000 48.0000 1.9887 0.0000 - 72.8571 2008.0000 49.0000 1.9887 0.0000 69.6046 2008.0000 50.0000 1.9887 0.0000 - 64.4291 2008.0000 51.0000 1.9887 0.0000 61.3159 2008.0000 52.0000 1.9887 0.0000 - 57.0738 2008.0000 53.0000 1.9887 0.0000 52.8269 2008.0000 54.0000 1.9887 0.0000 - 162.2001 2008.0000 55.0000 1.9887 0.0000 155.5437 2008.0000 56.0000 1.9887 0.0000 - 141.0933 2008.0000 57.0000 1.9887 0.0000 75.9910 2008.0000 58.0000 1.9887 2.7991 - 139.7472 2008.0000 59.0000 1.9887 0.0000 134.8019 2008.0000 60.0000 1.9887 0.0000 - 131.5785 2008.0000 61.0000 1.9887 0.0000 128.5846 2008.0000 62.0000 1.9887 0.0000 - 125.9329 2008.0000 63.0000 1.9887 0.0000 103.6007 2008.0000 64.0000 1.9887 0.0000 - 111.4277 2008.0000 65.0000 1.9887 0.0000 108.1820 2008.0000 66.0000 1.9887 0.0000 - 114.3820 2008.0000 67.0000 1.9887 0.0000 111.9978 2008.0000 68.0000 1.9887 0.0000 - 109.9031 2008.0000 69.0000 1.9887 0.0000 108.3826 2008.0000 70.0000 1.9887 0.0000 - 94.1431 2008.0000 71.0000 1.9887 0.0000 95.4506 2008.0000 72.0000 1.9887 0.0000 - 89.3142 2008.0000 73.0000 1.9887 0.0000 77.5895 2008.0000 74.0000 1.9887 0.0000 - 79.4398 2008.0000 75.0000 1.9887 0.0000 73.6427 2008.0000 76.0000 1.9887 0.0000 - 68.7481 2008.0000 77.0000 1.9887 0.0000 58.7497 2008.0000 78.0000 1.9887 0.0000 - 55.5020 2008.0000 79.0000 1.9887 0.0000 57.2328 2008.0000 80.0000 1.9887 0.0000 - 76.5235 2008.0000 81.0000 1.9887 0.0000 76.4013 2008.0000 82.0000 1.9887 0.0000 - 72.4352 2008.0000 83.0000 1.9887 0.0000 70.4769 2008.0000 84.0000 1.9887 0.0000 - 66.7504 2008.0000 85.0000 1.9887 0.0000 62.7578 2008.0000 86.0000 1.9887 0.0000 - 165.1125 2008.0000 87.0000 1.9887 0.0000 160.7692 2008.0000 88.0000 1.9887 0.0000 - 144.5134 2008.0000 89.0000 1.9887 0.0000 131.5057 2008.0000 90.0000 1.9887 0.0000 - 131.8367 2008.0000 91.0000 1.9887 0.0000 127.2961 2008.0000 92.0000 1.9887 0.0000 - 108.6658 2008.0000 93.0000 1.9887 0.0000 126.6104 2008.0000 94.0000 1.9887 0.0000 - 123.4318 2008.0000 95.0000 1.9887 0.0000 112.8768 2008.0000 96.0000 1.9887 0.0000 - 116.5736 2008.0000 97.0000 1.9887 0.0000 114.3418 2008.0000 98.0000 1.9887 0.0000 - 111.1013 2008.0000 99.0000 1.9887 0.0000 107.9070 2008.0000 100.0000 1.9887 0.0000 - 105.6741 2008.0000 101.0000 1.9887 0.0000 103.1858 2008.0000 102.0000 1.9887 0.0000 - 99.3727 2008.0000 103.0000 1.9887 0.0000 8.0848 2008.0000 1001.0000 1.9887 0.0000 - 22.8930 2008.0000 1003.0000 1.9887 0.9865 29.8523 2008.0000 1004.0000 1.9887 0.9808 - 24.8185 2008.0000 1005.0000 1.9887 0.9706 19.9090 2008.0000 1006.0000 1.9887 0.9868 - 14.8600 2008.0000 1007.0000 1.9887 0.9944 11.5009 2008.0000 1008.0000 1.9887 0.9925 - 8.5397 2008.0000 1009.0000 1.9887 0.9982 33.2636 2008.0000 1011.0000 1.9887 0.9684 - 50.8669 2008.0000 1012.0000 1.9887 0.9628 53.4365 2008.0000 1013.0000 1.9887 0.9648 - 45.7273 2008.0000 1014.0000 1.9887 0.9507 39.4617 2008.0000 1015.0000 1.9887 0.9947 - 34.7510 2008.0000 1016.0000 1.9887 0.9948 29.6822 2008.0000 1017.0000 1.9887 0.9972 - 48.6380 2008.0000 1019.0000 1.9887 0.9767 83.7279 2008.0000 1020.0000 1.9887 0.9831 - 50.3373 2008.0000 1021.0000 1.9887 1.8627 48.8396 2008.0000 1022.0000 1.9887 1.8299 - 47.8815 2008.0000 1023.0000 1.9887 1.9138 47.2297 2008.0000 1024.0000 1.9887 1.8269 - 44.4888 2008.0000 1025.0000 1.9887 1.6406 41.6270 2008.0000 1026.0000 1.9887 1.6483 - 39.8131 2008.0000 1027.0000 1.9887 1.7149 38.8597 2008.0000 1028.0000 1.9887 1.7937 - 37.7083 2008.0000 1029.0000 1.9887 0.9576 36.5764 2008.0000 1030.0000 1.9887 1.9419 - 54.5964 2008.0000 1031.0000 1.9887 0.9601 50.2343 2008.0000 1032.0000 1.9887 0.9434 - 46.7753 2008.0000 1033.0000 1.9887 0.9889 43.9931 2008.0000 1034.0000 1.9887 0.9901 - 40.1002 2008.0000 1035.0000 1.9887 0.9974 58.9015 2008.0000 1037.0000 1.9887 0.9738 - 102.0116 2008.0000 1038.0000 1.9887 0.9801 83.5108 2008.0000 1039.0000 1.9887 1.9153 - 66.7498 2008.0000 1040.0000 1.9887 1.9355 67.4128 2008.0000 1041.0000 1.9887 1.9545 - 63.7402 2008.0000 1042.0000 1.9887 1.9420 69.2838 2008.0000 1043.0000 1.9887 1.6682 - 57.1928 2008.0000 1044.0000 1.9887 1.8584 53.8670 2008.0000 1045.0000 1.9887 1.9003 - 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153.1575 2012.0000 1004.0000 1.9496 0.9808 - 114.4190 2012.0000 1005.0000 1.9496 0.9706 84.6178 2012.0000 1006.0000 1.9496 0.9868 - 57.5398 2012.0000 1007.0000 1.9496 0.9944 41.0605 2012.0000 1008.0000 1.9496 0.9925 - 27.4841 2012.0000 1009.0000 1.9496 0.9982 176.8683 2012.0000 1011.0000 1.9496 0.9684 - 274.1590 2012.0000 1012.0000 1.9496 0.9628 275.2609 2012.0000 1013.0000 1.9496 0.9648 - 217.5471 2012.0000 1014.0000 1.9496 0.9507 175.5006 2012.0000 1015.0000 1.9496 0.9947 - 146.5849 2012.0000 1016.0000 1.9496 0.9948 118.1567 2012.0000 1017.0000 1.9496 0.9972 - 240.1725 2012.0000 1019.0000 1.9496 0.9767 470.3059 2012.0000 1020.0000 1.9496 0.9831 - 238.1540 2012.0000 1021.0000 1.9496 1.8627 229.5754 2012.0000 1022.0000 1.9496 1.8299 - 224.9822 2012.0000 1023.0000 1.9496 1.9138 223.1855 2012.0000 1024.0000 1.9496 1.8269 - 204.0446 2012.0000 1025.0000 1.9496 1.6406 188.2525 2012.0000 1026.0000 1.9496 1.6483 - 179.4553 2012.0000 1027.0000 1.9496 1.7149 175.5343 2012.0000 1028.0000 1.9496 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1052.0000 1.9496 0.9811 243.2097 2012.0000 1053.0000 1.9496 0.9968 - 335.2430 2012.0000 1055.0000 1.9496 0.9909 742.3673 2012.0000 1056.0000 1.9496 0.9797 - 545.0752 2012.0000 1057.0000 1.9496 1.9373 334.4652 2012.0000 1059.0000 1.9496 2.9425 - 327.4991 2012.0000 1060.0000 1.9496 2.9455 316.8969 2012.0000 1061.0000 1.9496 2.9413 - 318.9485 2012.0000 1062.0000 1.9496 2.9300 308.8219 2012.0000 1063.0000 1.9496 1.8286 - 321.3077 2012.0000 1064.0000 1.9496 2.8732 301.2799 2012.0000 1065.0000 1.9496 2.9086 - 307.3477 2012.0000 1066.0000 1.9496 2.8965 285.5962 2012.0000 1067.0000 1.9496 2.9242 - 277.3103 2012.0000 1068.0000 1.9496 2.9282 275.6811 2012.0000 1069.0000 1.9496 2.9246 - 290.7410 2012.0000 1070.0000 1.9496 2.8482 266.2926 2012.0000 1071.0000 1.9496 2.9219 - 367.1079 2012.0000 1072.0000 1.9496 1.9254 338.4615 2012.0000 1073.0000 1.9496 1.9459 - 306.6214 2012.0000 1074.0000 1.9496 1.9292 311.9868 2012.0000 1075.0000 1.9496 1.8104 - 268.7831 2012.0000 1076.0000 1.9496 1.8858 251.9665 2012.0000 1077.0000 1.9496 1.8648 - 240.1040 2012.0000 1078.0000 1.9496 1.9188 229.3401 2012.0000 1079.0000 1.9496 0.9846 - 220.4740 2012.0000 1080.0000 1.9496 1.9896 366.9136 2012.0000 1081.0000 1.9496 0.9267 - 331.3135 2012.0000 1082.0000 1.9496 0.9383 319.5504 2012.0000 1083.0000 1.9496 0.9820 - 309.3423 2012.0000 1084.0000 1.9496 0.9815 286.8021 2012.0000 1085.0000 1.9496 0.9954 - 376.2162 2012.0000 1087.0000 1.9496 0.9705 765.1628 2012.0000 1088.0000 1.9496 0.9661 - 721.7870 2012.0000 1089.0000 1.9496 0.9802 624.3374 2012.0000 1090.0000 1.9496 0.9847 - 640.4145 2012.0000 1091.0000 1.9496 0.9647 626.7087 2012.0000 1092.0000 1.9496 0.9766 - 523.7892 2012.0000 1093.0000 1.9496 0.9838 519.6109 2012.0000 1094.0000 1.9496 0.9537 - 503.9480 2012.0000 1095.0000 1.9496 0.9163 547.7439 2012.0000 1096.0000 1.9496 0.9762 - 516.1973 2012.0000 1097.0000 1.9496 0.9705 496.2913 2012.0000 1098.0000 1.9496 0.9581 - 483.6187 2012.0000 1099.0000 1.9496 0.9346 471.2582 2012.0000 1100.0000 1.9496 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2014.0000 90.0000 1.9435 0.0000 791.5802 2014.0000 91.0000 1.9435 0.0000 - 762.0198 2014.0000 92.0000 1.9435 0.0000 637.2642 2014.0000 93.0000 1.9435 0.0000 - 775.2806 2014.0000 94.0000 1.9435 0.0000 753.5324 2014.0000 95.0000 1.9435 0.0000 - 667.0348 2014.0000 96.0000 1.9435 0.0000 706.6187 2014.0000 97.0000 1.9435 0.0000 - 694.7077 2014.0000 98.0000 1.9435 0.0000 672.6879 2014.0000 99.0000 1.9435 0.0000 - 650.7545 2014.0000 100.0000 1.9435 0.0000 636.0759 2014.0000 101.0000 1.9435 0.0000 - 618.9176 2014.0000 102.0000 1.9435 0.0000 595.3232 2014.0000 103.0000 1.9435 0.0000 - 41.8222 2014.0000 1001.0000 1.9435 0.0000 137.4458 2014.0000 1003.0000 1.9435 0.9865 - 174.9315 2014.0000 1004.0000 1.9435 0.9808 132.4831 2014.0000 1005.0000 1.9435 0.9706 - 98.9278 2014.0000 1006.0000 1.9435 0.9868 67.9820 2014.0000 1007.0000 1.9435 0.9944 - 48.9391 2014.0000 1008.0000 1.9435 0.9925 33.1075 2014.0000 1009.0000 1.9435 0.9982 - 200.8038 2014.0000 1011.0000 1.9435 0.9684 310.9897 2014.0000 1012.0000 1.9435 0.9628 - 314.1809 2014.0000 1013.0000 1.9435 0.9648 250.9376 2014.0000 1014.0000 1.9435 0.9507 - 204.1998 2014.0000 1015.0000 1.9435 0.9947 171.6537 2014.0000 1016.0000 1.9435 0.9948 - 139.3125 2014.0000 1017.0000 1.9435 0.9972 274.8056 2014.0000 1019.0000 1.9435 0.9767 - 529.8946 2014.0000 1020.0000 1.9435 0.9831 274.3493 2014.0000 1021.0000 1.9435 1.8627 - 264.6302 2014.0000 1022.0000 1.9435 1.8299 259.2925 2014.0000 1023.0000 1.9435 1.9138 - 256.9682 2014.0000 1024.0000 1.9435 1.8269 235.9676 2014.0000 1025.0000 1.9435 1.6406 - 218.0646 2014.0000 1026.0000 1.9435 1.6483 207.9084 2014.0000 1027.0000 1.9435 1.7149 - 203.2777 2014.0000 1028.0000 1.9435 1.7937 201.1573 2014.0000 1029.0000 1.9435 0.9576 - 188.1613 2014.0000 1030.0000 1.9435 1.9419 310.7704 2014.0000 1031.0000 1.9435 0.9601 - 271.7438 2014.0000 1032.0000 1.9435 0.9434 242.4359 2014.0000 1033.0000 1.9435 0.9889 - 220.4624 2014.0000 1034.0000 1.9435 0.9901 193.1738 2014.0000 1035.0000 1.9435 0.9974 - 327.3080 2014.0000 1037.0000 1.9435 0.9738 644.4017 2014.0000 1038.0000 1.9435 0.9801 - 490.2154 2014.0000 1039.0000 1.9435 1.9153 362.5672 2014.0000 1040.0000 1.9435 1.9355 - 366.0984 2014.0000 1041.0000 1.9435 1.9545 340.7358 2014.0000 1042.0000 1.9435 1.9420 - 383.1734 2014.0000 1043.0000 1.9435 1.6682 295.9631 2014.0000 1044.0000 1.9435 1.8584 - 276.5427 2014.0000 1045.0000 1.9435 1.9003 256.4133 2014.0000 1046.0000 1.9435 1.8630 - 248.0750 2014.0000 1047.0000 1.9435 0.9679 245.1614 2014.0000 1048.0000 1.9435 1.9539 - 393.5617 2014.0000 1049.0000 1.9435 0.9633 354.8687 2014.0000 1050.0000 1.9435 0.9514 - 331.3449 2014.0000 1051.0000 1.9435 0.9749 312.5939 2014.0000 1052.0000 1.9435 0.9811 - 284.4096 2014.0000 1053.0000 1.9435 0.9968 386.4327 2014.0000 1055.0000 1.9435 0.9909 - 835.4801 2014.0000 1056.0000 1.9435 0.9797 620.5160 2014.0000 1057.0000 1.9435 1.9373 - 387.3888 2014.0000 1059.0000 1.9435 2.9425 379.3429 2014.0000 1060.0000 1.9435 2.9455 - 367.1968 2014.0000 1061.0000 1.9435 2.9413 369.2253 2014.0000 1062.0000 1.9435 2.9300 - 356.3677 2014.0000 1063.0000 1.9435 1.8286 371.7819 2014.0000 1064.0000 1.9435 2.8732 - 348.9033 2014.0000 1065.0000 1.9435 2.9086 355.3534 2014.0000 1066.0000 1.9435 2.8965 - 331.0143 2014.0000 1067.0000 1.9435 2.9242 321.5131 2014.0000 1068.0000 1.9435 2.9282 - 319.5322 2014.0000 1069.0000 1.9435 2.9246 336.4239 2014.0000 1070.0000 1.9435 2.8482 - 308.7930 2014.0000 1071.0000 1.9435 2.9219 421.2426 2014.0000 1072.0000 1.9435 1.9254 - 389.8713 2014.0000 1073.0000 1.9435 1.9459 354.6271 2014.0000 1074.0000 1.9435 1.9292 - 359.5564 2014.0000 1075.0000 1.9435 1.8104 312.6836 2014.0000 1076.0000 1.9435 1.8858 - 293.5928 2014.0000 1077.0000 1.9435 1.8648 280.0395 2014.0000 1078.0000 1.9435 1.9188 - 267.4853 2014.0000 1079.0000 1.9435 0.9846 257.9876 2014.0000 1080.0000 1.9435 1.9896 - 421.4777 2014.0000 1081.0000 1.9435 0.9267 382.9249 2014.0000 1082.0000 1.9435 0.9383 - 370.6542 2014.0000 1083.0000 1.9435 0.9820 359.8342 2014.0000 1084.0000 1.9435 0.9815 - 334.9723 2014.0000 1085.0000 1.9435 0.9954 433.3602 2014.0000 1087.0000 1.9435 0.9705 - 862.7037 2014.0000 1088.0000 1.9435 0.9661 817.4858 2014.0000 1089.0000 1.9435 0.9802 - 711.3266 2014.0000 1090.0000 1.9435 0.9847 727.6263 2014.0000 1091.0000 1.9435 0.9647 - 711.8858 2014.0000 1092.0000 1.9435 0.9766 596.8049 2014.0000 1093.0000 1.9435 0.9838 - 590.1891 2014.0000 1094.0000 1.9435 0.9537 572.7268 2014.0000 1095.0000 1.9435 0.9163 - 623.4046 2014.0000 1096.0000 1.9435 0.9762 587.1321 2014.0000 1097.0000 1.9435 0.9705 - 563.5694 2014.0000 1098.0000 1.9435 0.9581 549.3173 2014.0000 1099.0000 1.9435 0.9346 - 535.4870 2014.0000 1100.0000 1.9435 0.9500 529.3530 2014.0000 1101.0000 1.9435 0.9710 - 524.4598 2014.0000 1102.0000 1.9435 0.9722 501.3769 2014.0000 1103.0000 1.9435 0.9569 - 113.2820 2014.0000 2004.0000 1.9435 1.9697 110.8447 2014.0000 2005.0000 1.9435 1.9441 - 80.2619 2014.0000 2006.0000 1.9435 1.9985 63.7151 2014.0000 2007.0000 1.9435 2.0143 - 42.9679 2014.0000 2008.0000 1.9435 1.9887 201.7758 2014.0000 2012.0000 1.9435 1.9496 - 243.8407 2014.0000 2013.0000 1.9435 1.9311 233.1254 2014.0000 2014.0000 1.9435 1.9435 - 22.7429 2015.0000 1.0000 2.0102 0.9118 15.0245 2015.0000 2.0000 2.0102 0.0000 - 337.4662 2015.0000 3.0000 2.0102 0.0000 199.9576 2015.0000 4.0000 2.0102 0.0000 - 136.2402 2015.0000 5.0000 2.0102 0.0000 92.6080 2015.0000 6.0000 2.0102 0.0000 - 64.9209 2015.0000 7.0000 2.0102 0.0000 49.1729 2015.0000 8.0000 2.0102 0.0000 - 37.2205 2015.0000 9.0000 2.0102 0.0000 28.5805 2015.0000 10.0000 2.0102 0.0000 - 403.9802 2015.0000 11.0000 2.0102 0.0000 317.0824 2015.0000 12.0000 2.0102 0.0000 - 294.3403 2015.0000 13.0000 2.0102 0.0000 233.8752 2015.0000 14.0000 2.0102 0.0000 - 183.4322 2015.0000 15.0000 2.0102 0.0000 152.6470 2015.0000 16.0000 2.0102 0.0000 - 124.9162 2015.0000 17.0000 2.0102 0.0000 102.2701 2015.0000 18.0000 2.0102 0.0000 - 659.2394 2015.0000 19.0000 2.0102 0.0000 552.4889 2015.0000 20.0000 2.0102 0.0000 - 457.9608 2015.0000 21.0000 2.0102 0.0000 443.4723 2015.0000 22.0000 2.0102 0.0000 - 406.7672 2015.0000 23.0000 2.0102 0.0000 320.2734 2015.0000 24.0000 2.0102 0.0000 - 351.0224 2015.0000 25.0000 2.0102 0.0000 275.4138 2015.0000 26.0000 2.0102 0.0000 - 293.1661 2015.0000 27.0000 2.0102 0.0000 301.4974 2015.0000 28.0000 2.0102 0.0000 - 230.9091 2015.0000 29.0000 2.0102 0.0000 238.5063 2015.0000 30.0000 2.0102 0.0000 - 282.3871 2015.0000 31.0000 2.0102 0.0000 250.6401 2015.0000 32.0000 2.0102 0.0000 - 214.8363 2015.0000 33.0000 2.0102 0.0000 193.2410 2015.0000 34.0000 2.0102 0.0000 - 169.4313 2015.0000 35.0000 2.0102 0.0000 147.5193 2015.0000 36.0000 2.0102 0.0000 - 739.7269 2015.0000 37.0000 2.0102 0.0000 657.7877 2015.0000 38.0000 2.0102 0.0000 - 579.5105 2015.0000 39.0000 2.0102 0.0000 522.5721 2015.0000 40.0000 2.0102 0.0000 - 477.4772 2015.0000 41.0000 2.0102 0.0000 369.6794 2015.0000 42.0000 2.0102 0.0000 - 412.0413 2015.0000 43.0000 2.0102 0.0000 314.8297 2015.0000 44.0000 2.0102 0.0000 - 344.2987 2015.0000 45.0000 2.0102 0.0000 319.6077 2015.0000 46.0000 2.0102 0.0000 - 265.9503 2015.0000 47.0000 2.0102 0.0000 281.9469 2015.0000 48.0000 2.0102 0.0000 - 352.7247 2015.0000 49.0000 2.0102 0.0000 327.9460 2015.0000 50.0000 2.0102 0.0000 - 293.6168 2015.0000 51.0000 2.0102 0.0000 273.0920 2015.0000 52.0000 2.0102 0.0000 - 247.4732 2015.0000 53.0000 2.0102 0.0000 222.8660 2015.0000 54.0000 2.0102 0.0000 - 901.7293 2015.0000 55.0000 2.0102 0.0000 836.9970 2015.0000 56.0000 2.0102 0.0000 - 739.5674 2015.0000 57.0000 2.0102 0.0000 346.4675 2015.0000 58.0000 2.0102 2.7991 - 742.6702 2015.0000 59.0000 2.0102 0.0000 713.7913 2015.0000 60.0000 2.0102 0.0000 - 696.0628 2015.0000 61.0000 2.0102 0.0000 679.7433 2015.0000 62.0000 2.0102 0.0000 - 665.2819 2015.0000 63.0000 2.0102 0.0000 526.1827 2015.0000 64.0000 2.0102 0.0000 - 587.0972 2015.0000 65.0000 2.0102 0.0000 566.8734 2015.0000 66.0000 2.0102 0.0000 - 600.8855 2015.0000 67.0000 2.0102 0.0000 588.2297 2015.0000 68.0000 2.0102 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2.0102 0.0000 - 538.3272 2015.0000 93.0000 2.0102 0.0000 650.2991 2015.0000 94.0000 2.0102 0.0000 - 632.4678 2015.0000 95.0000 2.0102 0.0000 563.5505 2015.0000 96.0000 2.0102 0.0000 - 593.9809 2015.0000 97.0000 2.0102 0.0000 583.7546 2015.0000 98.0000 2.0102 0.0000 - 565.6988 2015.0000 99.0000 2.0102 0.0000 547.7403 2015.0000 100.0000 2.0102 0.0000 - 535.5877 2015.0000 101.0000 2.0102 0.0000 521.5353 2015.0000 102.0000 2.0102 0.0000 - 500.8065 2015.0000 103.0000 2.0102 0.0000 36.4936 2015.0000 1001.0000 2.0102 0.0000 - 116.3941 2015.0000 1003.0000 2.0102 0.9865 148.8194 2015.0000 1004.0000 2.0102 0.9808 - 114.7968 2015.0000 1005.0000 2.0102 0.9706 86.8128 2015.0000 1006.0000 2.0102 0.9868 - 60.5085 2015.0000 1007.0000 2.0102 0.9944 44.0904 2015.0000 1008.0000 2.0102 0.9925 - 30.2894 2015.0000 1009.0000 2.0102 0.9982 169.5698 2015.0000 1011.0000 2.0102 0.9684 - 262.1696 2015.0000 1012.0000 2.0102 0.9628 267.1404 2015.0000 1013.0000 2.0102 0.9648 - 216.3693 2015.0000 1014.0000 2.0102 0.9507 178.0622 2015.0000 1015.0000 2.0102 0.9947 - 150.9364 2015.0000 1016.0000 2.0102 0.9948 123.6011 2015.0000 1017.0000 2.0102 0.9972 - 234.4921 2015.0000 1019.0000 2.0102 0.9767 442.0702 2015.0000 1020.0000 2.0102 0.9831 - 236.2965 2015.0000 1021.0000 2.0102 1.8627 228.1087 2015.0000 1022.0000 2.0102 1.8299 - 223.4784 2015.0000 1023.0000 2.0102 1.9138 221.1986 2015.0000 1024.0000 2.0102 1.8269 - 204.3319 2015.0000 1025.0000 2.0102 1.6406 189.2497 2015.0000 1026.0000 2.0102 1.6483 - 180.4846 2015.0000 1027.0000 2.0102 1.7149 176.3750 2015.0000 1028.0000 2.0102 1.7937 - 173.7006 2015.0000 1029.0000 2.0102 0.9576 163.8884 2015.0000 1030.0000 2.0102 1.9419 - 265.6407 2015.0000 1031.0000 2.0102 0.9601 234.7785 2015.0000 1032.0000 2.0102 0.9434 - 211.2380 2015.0000 1033.0000 2.0102 0.9889 193.2996 2015.0000 1034.0000 2.0102 0.9901 - 170.5858 2015.0000 1035.0000 2.0102 0.9974 280.1183 2015.0000 1037.0000 2.0102 0.9738 - 537.4352 2015.0000 1038.0000 2.0102 0.9801 415.3578 2015.0000 1039.0000 2.0102 1.9153 - 312.3050 2015.0000 1040.0000 2.0102 1.9355 315.2763 2015.0000 1041.0000 2.0102 1.9545 - 294.2436 2015.0000 1042.0000 2.0102 1.9420 328.3317 2015.0000 1043.0000 2.0102 1.6682 - 257.2059 2015.0000 1044.0000 2.0102 1.8584 240.5751 2015.0000 1045.0000 2.0102 1.9003 - 223.4125 2015.0000 1046.0000 2.0102 1.8630 215.9419 2015.0000 1047.0000 2.0102 0.9679 - 214.2984 2015.0000 1048.0000 2.0102 1.9539 336.8285 2015.0000 1049.0000 2.0102 0.9633 - 306.3712 2015.0000 1050.0000 2.0102 0.9514 287.9266 2015.0000 1051.0000 2.0102 0.9749 - 272.9417 2015.0000 1052.0000 2.0102 0.9811 249.7992 2015.0000 1053.0000 2.0102 0.9968 - 332.8876 2015.0000 1055.0000 2.0102 0.9909 695.2639 2015.0000 1056.0000 2.0102 0.9797 - 525.2515 2015.0000 1057.0000 2.0102 1.9373 336.0824 2015.0000 1059.0000 2.0102 2.9425 - 329.1343 2015.0000 1060.0000 2.0102 2.9455 318.7539 2015.0000 1061.0000 2.0102 2.9413 - 320.1057 2015.0000 1062.0000 2.0102 2.9300 307.7168 2015.0000 1063.0000 2.0102 1.8286 - 322.1177 2015.0000 1064.0000 2.0102 2.8732 302.6610 2015.0000 1065.0000 2.0102 2.9086 - 307.5736 2015.0000 1066.0000 2.0102 2.8965 287.4557 2015.0000 1067.0000 2.0102 2.9242 - 279.3232 2015.0000 1068.0000 2.0102 2.9282 277.4949 2015.0000 1069.0000 2.0102 2.9246 - 291.5055 2015.0000 1070.0000 2.0102 2.8482 268.3264 2015.0000 1071.0000 2.0102 2.9219 - 360.7292 2015.0000 1072.0000 2.0102 1.9254 335.6479 2015.0000 1073.0000 2.0102 1.9459 - 307.0136 2015.0000 1074.0000 2.0102 1.9292 309.8275 2015.0000 1075.0000 2.0102 1.8104 - 272.8650 2015.0000 1076.0000 2.0102 1.8858 256.7878 2015.0000 1077.0000 2.0102 1.8648 - 245.2806 2015.0000 1078.0000 2.0102 1.9188 234.3332 2015.0000 1079.0000 2.0102 0.9846 - 226.9709 2015.0000 1080.0000 2.0102 1.9896 361.7246 2015.0000 1081.0000 2.0102 0.9267 - 331.3845 2015.0000 1082.0000 2.0102 0.9383 322.2607 2015.0000 1083.0000 2.0102 0.9820 - 313.9859 2015.0000 1084.0000 2.0102 0.9815 293.8159 2015.0000 1085.0000 2.0102 0.9954 - 372.8460 2015.0000 1087.0000 2.0102 0.9705 719.8197 2015.0000 1088.0000 2.0102 0.9661 - 687.3079 2015.0000 1089.0000 2.0102 0.9802 603.1654 2015.0000 1090.0000 2.0102 0.9847 - 614.6099 2015.0000 1091.0000 2.0102 0.9647 601.1691 2015.0000 1092.0000 2.0102 0.9766 - 506.0439 2015.0000 1093.0000 2.0102 0.9838 498.2823 2015.0000 1094.0000 2.0102 0.9537 - 483.9792 2015.0000 1095.0000 2.0102 0.9163 527.9844 2015.0000 1096.0000 2.0102 0.9762 - 496.8211 2015.0000 1097.0000 2.0102 0.9705 475.7108 2015.0000 1098.0000 2.0102 0.9581 - 463.8279 2015.0000 1099.0000 2.0102 0.9346 452.3824 2015.0000 1100.0000 2.0102 0.9500 - 447.1213 2015.0000 1101.0000 2.0102 0.9710 443.2015 2015.0000 1102.0000 2.0102 0.9722 - 427.0685 2015.0000 1103.0000 2.0102 0.9569 98.1859 2015.0000 2004.0000 2.0102 1.9697 - 96.5324 2015.0000 2005.0000 2.0102 1.9441 70.9269 2015.0000 2006.0000 2.0102 1.9985 - 56.7981 2015.0000 2007.0000 2.0102 2.0143 38.8578 2015.0000 2008.0000 2.0102 1.9887 - 173.2227 2015.0000 2012.0000 2.0102 1.9496 209.2061 2015.0000 2013.0000 2.0102 1.9311 - 201.4465 2015.0000 2014.0000 2.0102 1.9435 175.5534 2015.0000 2015.0000 2.0102 2.0102 - 19.4729 2016.0000 1.0000 1.9903 0.9118 13.2090 2016.0000 2.0000 1.9903 0.0000 - 265.5464 2016.0000 3.0000 1.9903 0.0000 162.6875 2016.0000 4.0000 1.9903 0.0000 - 113.4324 2016.0000 5.0000 1.9903 0.0000 78.5729 2016.0000 6.0000 1.9903 0.0000 - 55.9136 2016.0000 7.0000 1.9903 0.0000 42.8245 2016.0000 8.0000 1.9903 0.0000 - 32.7365 2016.0000 9.0000 1.9903 0.0000 25.3435 2016.0000 10.0000 1.9903 0.0000 - 318.7120 2016.0000 11.0000 1.9903 0.0000 256.4315 2016.0000 12.0000 1.9903 0.0000 - 240.7165 2016.0000 13.0000 1.9903 0.0000 194.2314 2016.0000 14.0000 1.9903 0.0000 - 154.4935 2016.0000 15.0000 1.9903 0.0000 129.8413 2016.0000 16.0000 1.9903 0.0000 - 107.2964 2016.0000 17.0000 1.9903 0.0000 88.6268 2016.0000 18.0000 1.9903 0.0000 - 519.3802 2016.0000 19.0000 1.9903 0.0000 442.8735 2016.0000 20.0000 1.9903 0.0000 - 368.7131 2016.0000 21.0000 1.9903 0.0000 358.8554 2016.0000 22.0000 1.9903 0.0000 - 330.0938 2016.0000 23.0000 1.9903 0.0000 260.5647 2016.0000 24.0000 1.9903 0.0000 - 286.0527 2016.0000 25.0000 1.9903 0.0000 225.1357 2016.0000 26.0000 1.9903 0.0000 - 240.5175 2016.0000 27.0000 1.9903 0.0000 246.5864 2016.0000 28.0000 1.9903 0.0000 - 189.4122 2016.0000 29.0000 1.9903 0.0000 196.9331 2016.0000 30.0000 1.9903 0.0000 - 232.3409 2016.0000 31.0000 1.9903 0.0000 208.5685 2016.0000 32.0000 1.9903 0.0000 - 180.8007 2016.0000 33.0000 1.9903 0.0000 163.8681 2016.0000 34.0000 1.9903 0.0000 - 144.8387 2016.0000 35.0000 1.9903 0.0000 127.0791 2016.0000 36.0000 1.9903 0.0000 - 584.3784 2016.0000 37.0000 1.9903 0.0000 527.3838 2016.0000 38.0000 1.9903 0.0000 - 468.5269 2016.0000 39.0000 1.9903 0.0000 424.8748 2016.0000 40.0000 1.9903 0.0000 - 389.7889 2016.0000 41.0000 1.9903 0.0000 304.2109 2016.0000 42.0000 1.9903 0.0000 - 338.0296 2016.0000 43.0000 1.9903 0.0000 260.5335 2016.0000 44.0000 1.9903 0.0000 - 284.4682 2016.0000 45.0000 1.9903 0.0000 264.7345 2016.0000 46.0000 1.9903 0.0000 - 220.5585 2016.0000 47.0000 1.9903 0.0000 234.3154 2016.0000 48.0000 1.9903 0.0000 - 290.7255 2016.0000 49.0000 1.9903 0.0000 272.5881 2016.0000 50.0000 1.9903 0.0000 - 246.3350 2016.0000 51.0000 1.9903 0.0000 230.5137 2016.0000 52.0000 1.9903 0.0000 - 210.3176 2016.0000 53.0000 1.9903 0.0000 190.6822 2016.0000 54.0000 1.9903 0.0000 - 713.2229 2016.0000 55.0000 1.9903 0.0000 669.9106 2016.0000 56.0000 1.9903 0.0000 - 596.7186 2016.0000 57.0000 1.9903 0.0000 290.4555 2016.0000 58.0000 1.9903 2.7991 - 596.1986 2016.0000 59.0000 1.9903 0.0000 573.6840 2016.0000 60.0000 1.9903 0.0000 - 559.6108 2016.0000 61.0000 1.9903 0.0000 546.6292 2016.0000 62.0000 1.9903 0.0000 - 535.1318 2016.0000 63.0000 1.9903 0.0000 427.7338 2016.0000 64.0000 1.9903 0.0000 - 471.5858 2016.0000 65.0000 1.9903 0.0000 456.1062 2016.0000 66.0000 1.9903 0.0000 - 484.2101 2016.0000 67.0000 1.9903 0.0000 474.0753 2016.0000 68.0000 1.9903 0.0000 - 465.0326 2016.0000 69.0000 1.9903 0.0000 459.2634 2016.0000 70.0000 1.9903 0.0000 - 391.2939 2016.0000 71.0000 1.9903 0.0000 390.3288 2016.0000 72.0000 1.9903 0.0000 - 359.3797 2016.0000 73.0000 1.9903 0.0000 305.8261 2016.0000 74.0000 1.9903 0.0000 - 312.0468 2016.0000 75.0000 1.9903 0.0000 284.9183 2016.0000 76.0000 1.9903 0.0000 - 262.4983 2016.0000 77.0000 1.9903 0.0000 219.5335 2016.0000 78.0000 1.9903 0.0000 - 205.6260 2016.0000 79.0000 1.9903 0.0000 212.0159 2016.0000 80.0000 1.9903 0.0000 - 299.9198 2016.0000 81.0000 1.9903 0.0000 296.2052 2016.0000 82.0000 1.9903 0.0000 - 275.4969 2016.0000 83.0000 1.9903 0.0000 264.6481 2016.0000 84.0000 1.9903 0.0000 - 246.3395 2016.0000 85.0000 1.9903 0.0000 227.5338 2016.0000 86.0000 1.9903 0.0000 - 718.1264 2016.0000 87.0000 1.9903 0.0000 686.8093 2016.0000 88.0000 1.9903 0.0000 - 606.8396 2016.0000 89.0000 1.9903 0.0000 536.7351 2016.0000 90.0000 1.9903 0.0000 - 542.4869 2016.0000 91.0000 1.9903 0.0000 522.7084 2016.0000 92.0000 1.9903 0.0000 - 439.3734 2016.0000 93.0000 1.9903 0.0000 526.4047 2016.0000 94.0000 1.9903 0.0000 - 512.3276 2016.0000 95.0000 1.9903 0.0000 459.7845 2016.0000 96.0000 1.9903 0.0000 - 481.9282 2016.0000 97.0000 1.9903 0.0000 473.4283 2016.0000 98.0000 1.9903 0.0000 - 459.1709 2016.0000 99.0000 1.9903 0.0000 445.0165 2016.0000 100.0000 1.9903 0.0000 - 435.3207 2016.0000 101.0000 1.9903 0.0000 424.2432 2016.0000 102.0000 1.9903 0.0000 - 406.8619 2016.0000 103.0000 1.9903 0.0000 30.7747 2016.0000 1001.0000 1.9903 0.0000 - 95.0531 2016.0000 1003.0000 1.9903 0.9865 122.1534 2016.0000 1004.0000 1.9903 0.9808 - 96.1100 2016.0000 1005.0000 1.9903 0.9706 73.7006 2016.0000 1006.0000 1.9903 0.9868 - 52.1753 2016.0000 1007.0000 1.9903 0.9944 38.5276 2016.0000 1008.0000 1.9903 0.9925 - 26.9163 2016.0000 1009.0000 1.9903 0.9982 138.1166 2016.0000 1011.0000 1.9903 0.9684 - 213.1036 2016.0000 1012.0000 1.9903 0.9628 219.1285 2016.0000 1013.0000 1.9903 0.9648 - 180.1622 2016.0000 1014.0000 1.9903 0.9507 150.0748 2016.0000 1015.0000 1.9903 0.9947 - 128.3764 2016.0000 1016.0000 1.9903 0.9948 106.1606 2016.0000 1017.0000 1.9903 0.9972 - 193.3412 2016.0000 1019.0000 1.9903 0.9767 355.6161 2016.0000 1020.0000 1.9903 0.9831 - 196.6601 2016.0000 1021.0000 1.9903 1.8627 190.0290 2016.0000 1022.0000 1.9903 1.8299 - 186.1576 2016.0000 1023.0000 1.9903 1.9138 184.0280 2016.0000 1024.0000 1.9903 1.8269 - 171.0306 2016.0000 1025.0000 1.9903 1.6406 158.7933 2016.0000 1026.0000 1.9903 1.6483 - 151.4983 2016.0000 1027.0000 1.9903 1.7149 147.9753 2016.0000 1028.0000 1.9903 1.7937 - 145.0250 2016.0000 1029.0000 1.9903 0.9576 138.0396 2016.0000 1030.0000 1.9903 1.9419 - 219.2194 2016.0000 1031.0000 1.9903 0.9601 195.9558 2016.0000 1032.0000 1.9903 0.9434 - 177.9088 2016.0000 1033.0000 1.9903 0.9889 163.9083 2016.0000 1034.0000 1.9903 0.9901 - 145.7724 2016.0000 1035.0000 1.9903 0.9974 231.7265 2016.0000 1037.0000 1.9903 0.9738 - 432.2783 2016.0000 1038.0000 1.9903 0.9801 339.8082 2016.0000 1039.0000 1.9903 1.9153 - 259.9991 2016.0000 1040.0000 1.9903 1.9355 262.4295 2016.0000 1041.0000 1.9903 1.9545 - 245.6719 2016.0000 1042.0000 1.9903 1.9420 271.9434 2016.0000 1043.0000 1.9903 1.6682 - 216.2066 2016.0000 1044.0000 1.9903 1.8584 202.4803 2016.0000 1045.0000 1.9903 1.9003 - 188.3752 2016.0000 1046.0000 1.9903 1.8630 181.9100 2016.0000 1047.0000 1.9903 0.9679 - 181.2582 2016.0000 1048.0000 1.9903 1.9539 278.5087 2016.0000 1049.0000 1.9903 0.9633 - 255.6336 2016.0000 1050.0000 1.9903 0.9514 241.8844 2016.0000 1051.0000 1.9903 0.9749 - 230.4702 2016.0000 1052.0000 1.9903 0.9811 212.2628 2016.0000 1053.0000 1.9903 0.9968 - 277.2121 2016.0000 1055.0000 1.9903 0.9909 557.9918 2016.0000 1056.0000 1.9903 0.9797 - 429.3015 2016.0000 1057.0000 1.9903 1.9373 281.9238 2016.0000 1059.0000 1.9903 2.9425 - 276.1263 2016.0000 1060.0000 1.9903 2.9455 267.5627 2016.0000 1061.0000 1.9903 2.9413 - 268.3382 2016.0000 1062.0000 1.9903 2.9300 256.9068 2016.0000 1063.0000 1.9903 1.8286 - 269.8237 2016.0000 1064.0000 1.9903 2.8732 253.8632 2016.0000 1065.0000 1.9903 2.9086 - 257.3927 2016.0000 1066.0000 1.9903 2.8965 241.3800 2016.0000 1067.0000 1.9903 2.9242 - 234.6551 2016.0000 1068.0000 1.9903 2.9282 233.0206 2016.0000 1069.0000 1.9903 2.9246 - 244.1704 2016.0000 1070.0000 1.9903 2.8482 225.4533 2016.0000 1071.0000 1.9903 2.9219 - 298.4642 2016.0000 1072.0000 1.9903 1.9254 279.3141 2016.0000 1073.0000 1.9903 1.9459 - 257.0235 2016.0000 1074.0000 1.9903 1.9292 258.1172 2016.0000 1075.0000 1.9903 1.8104 - 230.3770 2016.0000 1076.0000 1.9903 1.8858 217.3574 2016.0000 1077.0000 1.9903 1.8648 - 207.9536 2016.0000 1078.0000 1.9903 1.9188 198.7551 2016.0000 1079.0000 1.9903 0.9846 - 193.3290 2016.0000 1080.0000 1.9903 1.9896 300.0969 2016.0000 1081.0000 1.9903 0.9267 - 277.3019 2016.0000 1082.0000 1.9903 0.9383 270.9585 2016.0000 1083.0000 1.9903 0.9820 - 265.0016 2016.0000 1084.0000 1.9903 0.9815 249.3496 2016.0000 1085.0000 1.9903 0.9954 - 310.1376 2016.0000 1087.0000 1.9903 0.9705 579.4049 2016.0000 1088.0000 1.9903 0.9661 - 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0.9705 623.7189 2032.0000 1098.0000 1.9447 0.9581 - 607.9682 2032.0000 1099.0000 1.9447 0.9346 592.6951 2032.0000 1100.0000 1.9447 0.9500 - 585.8947 2032.0000 1101.0000 1.9447 0.9710 580.4791 2032.0000 1102.0000 1.9447 0.9722 - 555.4060 2032.0000 1103.0000 1.9447 0.9569 125.6209 2032.0000 2004.0000 1.9447 1.9697 - 123.0969 2032.0000 2005.0000 1.9447 1.9441 89.4448 2032.0000 2006.0000 1.9447 1.9985 - 71.2017 2032.0000 2007.0000 1.9447 2.0143 48.2476 2032.0000 2008.0000 1.9447 1.9887 - 223.4249 2032.0000 2012.0000 1.9447 1.9496 269.9943 2032.0000 2013.0000 1.9447 1.9311 - 258.4338 2032.0000 2014.0000 1.9447 1.9435 223.7008 2032.0000 2015.0000 1.9447 2.0102 - 187.0906 2032.0000 2016.0000 1.9447 1.9903 312.5424 2032.0000 2020.0000 1.9447 1.9349 - 299.9014 2032.0000 2021.0000 1.9447 2.8999 303.5228 2032.0000 2022.0000 1.9447 3.8675 - 277.6090 2032.0000 2023.0000 1.9447 2.9110 208.0381 2032.0000 2024.0000 1.9447 10.6191 - 177.4973 2032.0000 2025.0000 1.9447 9.8849 174.2654 2032.0000 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469.7255 2051.0000 51.0000 1.9523 0.0000 - 436.4430 2051.0000 52.0000 1.9523 0.0000 395.1626 2051.0000 53.0000 1.9523 0.0000 - 355.6742 2051.0000 54.0000 1.9523 0.0000 1461.4083 2051.0000 55.0000 1.9523 0.0000 - 1352.0527 2051.0000 56.0000 1.9523 0.0000 1192.2239 2051.0000 57.0000 1.9523 0.0000 - 554.4976 2051.0000 58.0000 1.9523 2.7991 1199.3914 2051.0000 59.0000 1.9523 0.0000 - 1152.4260 2051.0000 60.0000 1.9523 0.0000 1123.7195 2051.0000 61.0000 1.9523 0.0000 - 1097.2997 2051.0000 62.0000 1.9523 0.0000 1073.8792 2051.0000 63.0000 1.9523 0.0000 - 847.6165 2051.0000 64.0000 1.9523 0.0000 948.6782 2051.0000 65.0000 1.9523 0.0000 - 915.6032 2051.0000 66.0000 1.9523 0.0000 969.4956 2051.0000 67.0000 1.9523 0.0000 - 949.0275 2051.0000 68.0000 1.9523 0.0000 930.6131 2051.0000 69.0000 1.9523 0.0000 - 919.5959 2051.0000 70.0000 1.9523 0.0000 776.7990 2051.0000 71.0000 1.9523 0.0000 - 766.6701 2051.0000 72.0000 1.9523 0.0000 700.9976 2051.0000 73.0000 1.9523 0.0000 - 592.6175 2051.0000 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941.3459 2051.0000 98.0000 1.9523 0.0000 912.0120 2051.0000 99.0000 1.9523 0.0000 - 882.8301 2051.0000 100.0000 1.9523 0.0000 863.2015 2051.0000 101.0000 1.9523 0.0000 - 840.4008 2051.0000 102.0000 1.9523 0.0000 807.7175 2051.0000 103.0000 1.9523 0.0000 - 58.1962 2051.0000 1001.0000 1.9523 0.0000 186.8353 2051.0000 1003.0000 1.9523 0.9865 - 238.6037 2051.0000 1004.0000 1.9523 0.9808 183.4000 2051.0000 1005.0000 1.9523 0.9706 - 138.5349 2051.0000 1006.0000 1.9523 0.9868 96.5724 2051.0000 1007.0000 1.9523 0.9944 - 70.4634 2051.0000 1008.0000 1.9523 0.9925 48.5766 2051.0000 1009.0000 1.9523 0.9982 - 272.6893 2051.0000 1011.0000 1.9523 0.9684 421.4626 2051.0000 1012.0000 1.9523 0.9628 - 428.4437 2051.0000 1013.0000 1.9523 0.9648 345.9236 2051.0000 1014.0000 1.9523 0.9507 - 284.1462 2051.0000 1015.0000 1.9523 0.9947 240.6781 2051.0000 1016.0000 1.9523 0.9948 - 197.0330 2051.0000 1017.0000 1.9523 0.9972 376.6755 2051.0000 1019.0000 1.9523 0.9767 - 713.3777 2051.0000 1020.0000 1.9523 0.9831 378.5124 2051.0000 1021.0000 1.9523 1.8627 - 365.4257 2051.0000 1022.0000 1.9523 1.8299 358.0883 2051.0000 1023.0000 1.9523 1.9138 - 354.5977 2051.0000 1024.0000 1.9523 1.8269 327.0807 2051.0000 1025.0000 1.9523 1.6406 - 302.8803 2051.0000 1026.0000 1.9523 1.6483 288.9115 2051.0000 1027.0000 1.9523 1.7149 - 282.3973 2051.0000 1028.0000 1.9523 1.7937 278.5192 2051.0000 1029.0000 1.9523 0.9576 - 262.1684 2051.0000 1030.0000 1.9523 1.9419 425.8475 2051.0000 1031.0000 1.9523 0.9601 - 375.4438 2051.0000 1032.0000 1.9523 0.9434 337.2763 2051.0000 1033.0000 1.9523 0.9889 - 308.3906 2051.0000 1034.0000 1.9523 0.9901 272.0076 2051.0000 1035.0000 1.9523 0.9974 - 449.7669 2051.0000 1037.0000 1.9523 0.9738 867.4828 2051.0000 1038.0000 1.9523 0.9801 - 667.7703 2051.0000 1039.0000 1.9523 1.9153 500.3168 2051.0000 1040.0000 1.9523 1.9355 - 505.2035 2051.0000 1041.0000 1.9523 1.9545 471.3990 2051.0000 1042.0000 1.9523 1.9420 - 527.0000 2051.0000 1043.0000 1.9523 1.6682 411.7430 2051.0000 1044.0000 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0.9766 814.8233 2051.0000 1093.0000 1.9523 0.9838 - 803.3761 2051.0000 1094.0000 1.9523 0.9537 780.1595 2051.0000 1095.0000 1.9523 0.9163 - 850.0057 2051.0000 1096.0000 1.9523 0.9762 800.2595 2051.0000 1097.0000 1.9523 0.9705 - 766.8807 2051.0000 1098.0000 1.9523 0.9581 747.6398 2051.0000 1099.0000 1.9523 0.9346 - 729.0653 2051.0000 1100.0000 1.9523 0.9500 720.6464 2051.0000 1101.0000 1.9523 0.9710 - 714.1951 2051.0000 1102.0000 1.9523 0.9722 686.7084 2051.0000 1103.0000 1.9523 0.9569 - 156.7541 2051.0000 2004.0000 1.9523 1.9697 154.1335 2051.0000 2005.0000 1.9523 1.9441 - 113.1548 2051.0000 2006.0000 1.9523 1.9985 90.7043 2051.0000 2007.0000 1.9523 2.0143 - 62.1954 2051.0000 2008.0000 1.9523 1.9887 277.2781 2051.0000 2012.0000 1.9523 1.9496 - 334.8650 2051.0000 2013.0000 1.9523 1.9311 321.9519 2051.0000 2014.0000 1.9523 1.9435 - 280.2178 2051.0000 2015.0000 1.9523 2.0102 235.8128 2051.0000 2016.0000 1.9523 1.9903 - 388.4468 2051.0000 2020.0000 1.9523 1.9349 373.9963 2051.0000 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2052.0000 1066.0000 1.9639 2.8965 - 443.7162 2052.0000 1067.0000 1.9639 2.9242 431.2148 2052.0000 1068.0000 1.9639 2.9282 - 428.3345 2052.0000 1069.0000 1.9639 2.9246 449.5817 2052.0000 1070.0000 1.9639 2.8482 - 414.2217 2052.0000 1071.0000 1.9639 2.9219 554.5564 2052.0000 1072.0000 1.9639 1.9254 - 516.8114 2052.0000 1073.0000 1.9639 1.9459 473.5452 2052.0000 1074.0000 1.9639 1.9292 - 477.3719 2052.0000 1075.0000 1.9639 1.8104 421.9537 2052.0000 1076.0000 1.9639 1.8858 - 397.5083 2052.0000 1077.0000 1.9639 1.8648 379.9862 2052.0000 1078.0000 1.9639 1.9188 - 363.2286 2052.0000 1079.0000 1.9639 0.9846 352.1763 2052.0000 1080.0000 1.9639 1.9896 - 557.0521 2052.0000 1081.0000 1.9639 0.9267 511.3353 2052.0000 1082.0000 1.9639 0.9383 - 497.7687 2052.0000 1083.0000 1.9639 0.9820 485.4233 2052.0000 1084.0000 1.9639 0.9815 - 454.9303 2052.0000 1085.0000 1.9639 0.9954 573.8822 2052.0000 1087.0000 1.9639 0.9705 - 1099.6207 2052.0000 1088.0000 1.9639 0.9661 1051.9913 2052.0000 1089.0000 1.9639 0.9802 - 925.4523 2052.0000 1090.0000 1.9639 0.9847 942.3462 2052.0000 1091.0000 1.9639 0.9647 - 921.7583 2052.0000 1092.0000 1.9639 0.9766 777.1238 2052.0000 1093.0000 1.9639 0.9838 - 764.6066 2052.0000 1094.0000 1.9639 0.9537 742.8387 2052.0000 1095.0000 1.9639 0.9163 - 810.3080 2052.0000 1096.0000 1.9639 0.9762 762.5268 2052.0000 1097.0000 1.9639 0.9705 - 729.8299 2052.0000 1098.0000 1.9639 0.9581 711.6278 2052.0000 1099.0000 1.9639 0.9346 - 694.1209 2052.0000 1100.0000 1.9639 0.9500 686.0461 2052.0000 1101.0000 1.9639 0.9710 - 680.0730 2052.0000 1102.0000 1.9639 0.9722 656.4170 2052.0000 1103.0000 1.9639 0.9569 - 151.1275 2052.0000 2004.0000 1.9639 1.9697 148.8998 2052.0000 2005.0000 1.9639 1.9441 - 110.0087 2052.0000 2006.0000 1.9639 1.9985 88.4953 2052.0000 2007.0000 1.9639 2.0143 - 61.0258 2052.0000 2008.0000 1.9639 1.9887 266.1377 2052.0000 2012.0000 1.9639 1.9496 - 321.3129 2052.0000 2013.0000 1.9639 1.9311 309.9478 2052.0000 2014.0000 1.9639 1.9435 - 270.8005 2052.0000 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2101.0000 2015.0000 1.9564 2.0102 233.8894 2101.0000 2016.0000 1.9564 1.9903 - 391.4682 2101.0000 2020.0000 1.9564 1.9349 374.8643 2101.0000 2021.0000 1.9564 2.8999 - 379.4476 2101.0000 2022.0000 1.9564 3.8675 348.0002 2101.0000 2023.0000 1.9564 2.9110 - 261.8186 2101.0000 2024.0000 1.9564 10.6191 223.7605 2101.0000 2025.0000 1.9564 9.8849 - 219.7186 2101.0000 2026.0000 1.9564 9.1376 258.1495 2101.0000 2027.0000 1.9564 2.9263 - 240.2011 2101.0000 2028.0000 1.9564 6.5458 339.4772 2101.0000 2031.0000 1.9564 1.9315 - 357.4424 2101.0000 2032.0000 1.9564 1.9447 326.7452 2101.0000 2033.0000 1.9564 1.9793 - 303.7989 2101.0000 2034.0000 1.9564 1.9812 469.5347 2101.0000 2038.0000 1.9564 1.9143 - 449.4928 2101.0000 2039.0000 1.9564 2.8903 452.8643 2101.0000 2040.0000 1.9564 3.9106 - 439.0082 2101.0000 2041.0000 1.9564 2.9225 387.4306 2101.0000 2042.0000 1.9564 11.0556 - 341.7138 2101.0000 2043.0000 1.9564 9.5402 322.9308 2101.0000 2044.0000 1.9564 8.8895 - 330.0182 2101.0000 2045.0000 1.9564 2.9696 344.6621 2101.0000 2046.0000 1.9564 5.7095 - 439.0923 2101.0000 2049.0000 1.9564 1.9378 476.3309 2101.0000 2050.0000 1.9564 1.9505 - 447.2190 2101.0000 2051.0000 1.9564 1.9523 430.9380 2101.0000 2052.0000 1.9564 1.9639 - 567.7551 2101.0000 2056.0000 1.9564 1.8467 585.9015 2101.0000 2057.0000 1.9564 2.9175 - 433.1136 2101.0000 2072.0000 1.9564 3.8840 454.1428 2101.0000 2073.0000 1.9564 2.8988 - 420.7500 2101.0000 2074.0000 1.9564 10.9153 381.9256 2101.0000 2075.0000 1.9564 9.8054 - 359.1060 2101.0000 2076.0000 1.9564 9.1527 367.3915 2101.0000 2077.0000 1.9564 2.9424 - 385.9448 2101.0000 2078.0000 1.9564 6.6669 468.7788 2101.0000 2081.0000 1.9564 1.9302 - 494.7430 2101.0000 2082.0000 1.9564 1.9356 503.1876 2101.0000 2083.0000 1.9564 1.9655 - 498.9132 2101.0000 2084.0000 1.9564 1.9639 622.6531 2101.0000 2088.0000 1.9564 1.9251 - 903.5120 2101.0000 2089.0000 1.9564 1.9445 824.3260 2101.0000 2090.0000 1.9564 1.9560 - 795.5578 2101.0000 2091.0000 1.9564 1.9079 542.8449 2101.0000 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2.0143 - 78.2873 4092.0000 2008.0000 4.1181 1.9887 350.5222 4092.0000 2012.0000 4.1181 1.9496 - 425.3642 4092.0000 2013.0000 4.1181 1.9311 405.8714 4092.0000 2014.0000 4.1181 1.9435 - 351.8802 4092.0000 2015.0000 4.1181 2.0102 295.2295 4092.0000 2016.0000 4.1181 1.9903 - 494.0341 4092.0000 2020.0000 4.1181 1.9349 472.9708 4092.0000 2021.0000 4.1181 2.8999 - 478.7241 4092.0000 2022.0000 4.1181 3.8675 439.2563 4092.0000 2023.0000 4.1181 2.9110 - 330.2844 4092.0000 2024.0000 4.1181 10.6191 282.2192 4092.0000 2025.0000 4.1181 9.8849 - 277.0953 4092.0000 2026.0000 4.1181 9.1376 325.6774 4092.0000 2027.0000 4.1181 2.9263 - 302.9028 4092.0000 2028.0000 4.1181 6.5458 428.6082 4092.0000 2031.0000 4.1181 1.9315 - 451.0639 4092.0000 2032.0000 4.1181 1.9447 412.3415 4092.0000 2033.0000 4.1181 1.9793 - 383.4206 4092.0000 2034.0000 4.1181 1.9812 592.8174 4092.0000 2038.0000 4.1181 1.9143 - 567.1354 4092.0000 2039.0000 4.1181 2.8903 571.3596 4092.0000 2040.0000 4.1181 3.9106 - 554.2303 4092.0000 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a/data/ri_rs_grid/Al_def2-tzvp-rs.ion +++ /dev/null @@ -1,478 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 - - - - Def2-TZVP realspace grid (Bohr) for species Al - sqr error : 7.364032138490654e-07 - penalty : 4.229096630724015e-19 - n points : 436 - - - -0.0299531884062228 0.07689121080043673 0.06157205627617639 - 0.008076584716495942 0.003658540312518634 -0.004178172530196313 - -0.02581518188185573 -0.007194261864908938 0.02295032200965182 - 0.05949783772906944 0.01515173166428227 0.02131527856035315 - -0.01303321852888456 0.04454111295470538 -0.04434460881726565 - 0.0227723565718158 -0.06631233348105851 0.08098824752075967 - 0.1122698574393945 0.0633538130450426 0.05891239044027481 - 0.07654972447546621 0.02130857603583742 -0.0789490819706697 - 0.05598103288158086 -0.1121927131539225 -0.04386499788450873 - 0.009422293275882664 -0.054618496709211 -0.03680959364283947 - -0.1100006409727428 -0.0366714545961041 0.06089710800634544 - -0.04564355989000853 0.1077738298316707 -0.07215110658116891 - -0.08394411394296641 -0.03129859493745425 -0.04283001993916492 - 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1.348492636155739 0.6501728540231786 10.25029341863604 - -1.562575826548632 -0.369193080622645 -10.09414150679611 - -)" - - - - diff --git a/data/ri_rs_grid/Ar_def2-tzvp-rs.ion b/data/ri_rs_grid/Ar_def2-tzvp-rs.ion deleted file mode 100644 index 8076d8dad9..0000000000 --- a/data/ri_rs_grid/Ar_def2-tzvp-rs.ion +++ /dev/null @@ -1,504 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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under the terms of the GNU 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 - - - - Def2-TZVP realspace grid (Bohr) for species C - sqr error : 3.335824633306928e-07 - penalty : 2.489128859765823e-22 - n points : 336 - - - -0.1679553145565802 0.03790009145261004 -0.006923468538304827 - 0.08313889059995813 -0.005506928305665535 -0.01843634437720116 - -0.01796075793141781 -0.03432488231193202 0.04206246705429167 - 0.003804493587138668 0.01236942438767348 -0.02760075428707292 - -0.04324723836016773 -0.0790381872369911 -0.07250368836265583 - -0.04869434745364332 0.07086868916623226 0.003358594967592546 - 0.1806808831034878 0.09360408784623735 0.1130232731890645 - 0.04867513784139264 0.133495191964799 -0.05616597963396996 - 0.01106416228609269 -0.01408174074934482 0.1335074402097937 - 0.1592342861706139 -0.07281444672588834 -0.0299421420778652 - -0.02834310387959853 0.1812982137247828 0.1270188866966662 - -0.1263883490859332 0.1912730894329011 -0.1360067424100854 - -0.1800358541166964 -0.03509842909504855 0.1723244017435881 - 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-This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 - - - - Def2-TZVP realspace grid (Bohr) for species Cl - sqr error : 2.801276973767686e-07 - penalty : 4.423688063516513e-23 - n points : 436 - - - 0.03805561451630868 -0.0266460852523491 -0.01380475406714723 - -0.03091383690981919 -0.01020028613395191 0.02973099512498696 - -0.03742930145766862 0.01074607951004146 -0.04521606409363031 - -0.005540825030459776 -0.06108791750401994 0.02671830077651679 - -0.009814345475681533 -0.002130143755139658 -0.02221653509711844 - 0.008978329015940836 0.00189806406337551 0.01601838326169826 - -0.028789757657165 0.09122415987210766 -0.03476969365818591 - 0.05667220616409854 0.01799767120157566 -0.05861522360891675 - 0.01886065082652026 0.04604290228962794 0.01098261984476155 - 0.08950135406170043 -0.07356037834299495 0.006352258667041185 - -0.04747651550664941 0.04253646445748017 0.04685890683366608 - -0.09989077491436942 -0.0281229961907281 -0.004412041693060182 - -0.01607905991684072 -0.05034130229924866 0.09835870124939995 - 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-This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 - - - - Def2-TZVP realspace grid (Bohr) for species Cr - sqr error : 7.371668947676666e-06 - penalty : 1.318999393925844e-13 - n points : 536 - - - -0.1086527655696004 -0.03318037836293813 -0.006147811484642571 - 0.1103877274874583 0.03031832944639744 0.004331209794778669 - -0.006371069842774115 -0.1143278588549485 -0.002288403871044534 - 0.01097629587262993 0.1127100964491492 0.004073048406905054 - -0.04866600443292771 0.04763620252142012 -0.09036719281744 - 0.05239708861211823 -0.04860573691751414 0.09008866641958618 - 0.02799906613595594 0.02949849132583934 0.04543775860836064 - 0.02938262872792773 0.0346313119462455 -0.04292664007576742 - 0.0485498068401095 -0.03846009978544611 -0.002087707409432199 - -0.011456652010727 -0.01781495512730091 0.01497629074426096 - 0.009529331886833723 0.0140010597971039 -0.01207174178188935 - -0.0469365055806784 0.03868572345663772 0.0007417597888695141 - -0.03037201195197332 -0.03829451446417636 0.04581050771427926 - 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-0.3805112857236144 11.35964976795622 -0.5882306862630781 - -0.9911680052058099 -11.51364496692126 -0.332209824720146 - -1.10865091488242 0.394676772260324 11.14883215358979 - -0.03381453659337393 -0.07729580605798375 -14.05503039930639 - -)" - - - - diff --git a/data/ri_rs_grid/Cu_def2-tzvp-rs.ion b/data/ri_rs_grid/Cu_def2-tzvp-rs.ion deleted file mode 100644 index 6179960eae..0000000000 --- a/data/ri_rs_grid/Cu_def2-tzvp-rs.ion +++ /dev/null @@ -1,578 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 - - - - Def2-TZVP realspace grid (Bohr) for species Fe - sqr error : 2.555759483796505e-06 - penalty : 2.492057054292137e-19 - n points : 536 - - - -0.01893826389445827 -0.02851722564613698 0.03800247700196151 - 0.001387945573328954 0.001925362804693418 -0.03194561714221413 - 0.04973067952291344 -0.01327112059722746 0.003001839374869116 - -0.004197225962116502 -0.01111305421051024 0.008074992797610875 - 0.009730092317876849 0.02963461140827896 0.01307680362763934 - 0.003349388137666441 0.009767717898734141 -0.07683143925964804 - 0.02072757799343764 0.01635692180062179 0.06575577039387491 - 0.03154184425098392 0.06936285378338139 -0.01581537725928846 - -0.0005434222475370766 -0.05622066228874563 -0.02401746366046755 - 0.09230141696557928 0.00147174118068152 -0.04090564606422588 - -0.04457084661363946 0.06602792393982466 0.0601773680560833 - -0.05012272503711682 0.02014566714804121 -0.005617131276527138 - -0.06744865201382588 -0.03587679060025229 0.05231502546343102 - 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See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-0.09374735182597911 0.3301759128700352 10.15386688352367 - -0.1604585570621022 -0.3916772955266007 -10.42308742306413 - -)" - - - - - diff --git a/data/ri_rs_grid/Ge_def2-tzvp-rs.ion b/data/ri_rs_grid/Ge_def2-tzvp-rs.ion deleted file mode 100644 index 5549fe86ce..0000000000 --- a/data/ri_rs_grid/Ge_def2-tzvp-rs.ion +++ /dev/null @@ -1,578 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 - - - - cc-pVTZ realspace grid (Bohr) for species H - n points : 167 - - -0.000000000000000 0.000000000000000 0.000000000000000 -0.255049569202816 0.000000000000000 0.000000000000000 --0.255049569202816 0.000000000000000 0.000000000000000 -0.000000000000000 0.255049569202816 0.000000000000000 -0.000000000000000 -0.255049569202816 0.000000000000000 -0.000000000000000 0.000000000000000 0.255049569202816 -0.000000000000000 0.000000000000000 -0.255049569202816 -0.254871502332001 0.254871502332001 0.254871502332001 -0.254871502332001 0.254871502332001 -0.254871502332001 -0.254871502332001 -0.254871502332001 0.254871502332001 -0.254871502332001 -0.254871502332001 -0.254871502332001 --0.254871502332001 0.254871502332001 0.254871502332001 --0.254871502332001 0.254871502332001 -0.254871502332001 --0.254871502332001 -0.254871502332001 0.254871502332001 --0.254871502332001 -0.254871502332001 -0.254871502332001 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-3.908561216614170 0.000000000000000 -0.000000000000000 0.000000000000000 3.908561216614170 -0.000000000000000 0.000000000000000 -3.908561216614170 -2.628952106496930 2.628952106496930 2.628952106496930 -2.628952106496930 2.628952106496930 -2.628952106496930 -2.628952106496930 -2.628952106496930 2.628952106496930 -2.628952106496930 -2.628952106496930 -2.628952106496930 --2.628952106496930 2.628952106496930 2.628952106496930 --2.628952106496930 2.628952106496930 -2.628952106496930 --2.628952106496930 -2.628952106496930 2.628952106496930 --2.628952106496930 -2.628952106496930 -2.628952106496930 - -)" - - - - diff --git a/data/ri_rs_grid/H_def2-tzvp-rs.ion b/data/ri_rs_grid/H_def2-tzvp-rs.ion deleted file mode 100644 index 5594c318cf..0000000000 --- a/data/ri_rs_grid/H_def2-tzvp-rs.ion +++ /dev/null @@ -1,178 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-0.7590551484257523 0.3613275942866436 3.006510376852883 - -1.640458223100842 -0.552461676310504 -2.719887553795781 - -)" - - - - diff --git a/data/ri_rs_grid/K_def2-tzvp-rs.ion b/data/ri_rs_grid/K_def2-tzvp-rs.ion deleted file mode 100644 index 70199e0fb2..0000000000 --- a/data/ri_rs_grid/K_def2-tzvp-rs.ion +++ /dev/null @@ -1,578 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-12.41508992446023 2.577441343851728 -0.6197800787814387 - 2.870807884973875 12.2351970173762 0.9328860297574598 - -0.5015247203283696 -12.187338329979 2.622845162642817 - 0.2104420625166252 -1.135207262809041 12.39261170826894 - -0.7129459043290624 -2.167908234792673 -12.33979639027452 - -)" - - - - diff --git a/data/ri_rs_grid/Mg_def2-tzvp-rs.ion b/data/ri_rs_grid/Mg_def2-tzvp-rs.ion deleted file mode 100644 index 78a550b323..0000000000 --- a/data/ri_rs_grid/Mg_def2-tzvp-rs.ion +++ /dev/null @@ -1,478 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 - - - - cc-pVTZ realspace grid (Bohr) for species N - n points : 311 - - -0.000000000000000 0.000000000000000 0.000000000000000 -0.074029172784073 0.000000000000000 0.000000000000000 --0.074029172784073 0.000000000000000 0.000000000000000 -0.000000000000000 0.074029172784073 0.000000000000000 -0.000000000000000 -0.074029172784073 0.000000000000000 -0.000000000000000 0.000000000000000 0.074029172784073 -0.000000000000000 0.000000000000000 -0.074029172784073 -0.087625086906360 0.087625086906360 0.087625086906360 -0.087625086906360 0.087625086906360 -0.087625086906360 -0.087625086906360 -0.087625086906360 0.087625086906360 -0.087625086906360 -0.087625086906360 -0.087625086906360 --0.087625086906360 0.087625086906360 0.087625086906360 --0.087625086906360 0.087625086906360 -0.087625086906360 --0.087625086906360 -0.087625086906360 0.087625086906360 --0.087625086906360 -0.087625086906360 -0.087625086906360 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0.746569732431540 -0.746569732431539 -2.239709197294620 -0.746569732431540 0.746569732431540 --2.239709197294620 -0.746569732431540 0.746569732431540 -2.239709197294620 -0.746569732431540 -0.746569732431539 --2.239709197294620 -0.746569732431540 -0.746569732431539 -1.626433389171470 1.626433389171470 1.626433389171470 -1.626433389171470 1.626433389171470 -1.626433389171470 -1.626433389171470 -1.626433389171470 1.626433389171470 -1.626433389171470 -1.626433389171470 -1.626433389171470 --1.626433389171470 1.626433389171470 1.626433389171470 --1.626433389171470 1.626433389171470 -1.626433389171470 --1.626433389171470 -1.626433389171470 1.626433389171470 --1.626433389171470 -1.626433389171470 -1.626433389171470 -0.000000000000000 2.251313336587810 2.251313336587810 -0.000000000000000 2.251313336587810 -2.251313336587810 -0.000000000000000 -2.251313336587810 2.251313336587810 -0.000000000000000 -2.251313336587810 -2.251313336587810 -2.251313336587810 0.000000000000000 2.251313336587810 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2.841841009625500 -2.841841009625500 0.000000000000000 -2.841841009625500 --2.841841009625500 0.000000000000000 2.841841009625500 --2.841841009625500 0.000000000000000 -2.841841009625500 -2.841841009625500 2.841841009625500 0.000000000000000 -2.841841009625500 -2.841841009625500 0.000000000000000 --2.841841009625500 2.841841009625500 0.000000000000000 --2.841841009625500 -2.841841009625500 0.000000000000000 -4.113681186532590 0.000000000000000 0.000000000000000 --4.113681186532590 0.000000000000000 0.000000000000000 -0.000000000000000 4.113681186532590 0.000000000000000 -0.000000000000000 -4.113681186532590 0.000000000000000 -0.000000000000000 0.000000000000000 4.113681186532590 -0.000000000000000 0.000000000000000 -4.113681186532590 - -)" - - - - diff --git a/data/ri_rs_grid/N_def2-tzvp-rs.ion b/data/ri_rs_grid/N_def2-tzvp-rs.ion deleted file mode 100644 index ee37b6c280..0000000000 --- a/data/ri_rs_grid/N_def2-tzvp-rs.ion +++ /dev/null @@ -1,378 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-0.1117992138726438 0.3930485917867583 -14.45712950560069 - -)" - - - - diff --git a/data/ri_rs_grid/Ne_def2-tzvp-rs.ion b/data/ri_rs_grid/Ne_def2-tzvp-rs.ion deleted file mode 100644 index 5c78f5abce..0000000000 --- a/data/ri_rs_grid/Ne_def2-tzvp-rs.ion +++ /dev/null @@ -1,378 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-)" - - - - diff --git a/data/ri_rs_grid/Ni_def2-tzvp-rs.ion b/data/ri_rs_grid/Ni_def2-tzvp-rs.ion deleted file mode 100644 index d31c75645a..0000000000 --- a/data/ri_rs_grid/Ni_def2-tzvp-rs.ion +++ /dev/null @@ -1,578 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-4.041276067807783 -3.976908245247909 -4.014854477034802 - 9.208315542488366 0.4106708803323789 0.3781592375786266 - -9.229634491467271 -0.3396817674313966 0.3844697281557663 - -0.2488134879103665 9.202071855234356 0.3459625249815931 - 0.1765517064888353 -9.275059082459975 -0.1921537275026712 - 0.1166671216773187 -0.2392681681477596 9.183444467484165 - -0.4066469472367024 -0.01335620410708521 -9.295628208558222 - -)" - - - - diff --git a/data/ri_rs_grid/O_cc-pvtz-rs.ion b/data/ri_rs_grid/O_cc-pvtz-rs.ion deleted file mode 100644 index f3eb3957bd..0000000000 --- a/data/ri_rs_grid/O_cc-pvtz-rs.ion +++ /dev/null @@ -1,347 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 - - - - cc-pVTZ realspace grid (Bohr) for species O - n points : 307 - - -0.000000000000000 0.000000000000000 0.000000000000000 -0.065244725712873 0.000000000000000 0.000000000000000 --0.065244725712873 0.000000000000000 0.000000000000000 -0.000000000000000 0.065244725712873 0.000000000000000 -0.000000000000000 -0.065244725712873 0.000000000000000 -0.000000000000000 0.000000000000000 0.065244725712873 -0.000000000000000 0.000000000000000 -0.065244725712873 -0.076527966123230 0.076527966123230 0.076527966123230 -0.076527966123230 0.076527966123230 -0.076527966123230 -0.076527966123230 -0.076527966123230 0.076527966123230 -0.076527966123230 -0.076527966123230 -0.076527966123230 --0.076527966123230 0.076527966123230 0.076527966123230 --0.076527966123230 0.076527966123230 -0.076527966123230 --0.076527966123230 -0.076527966123230 0.076527966123230 --0.076527966123230 -0.076527966123230 -0.076527966123230 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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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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-beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 - - - - Def2-TZVP realspace grid (Bohr) for species Se - sqr error : 1.701416335137191e-06 - penalty : 1.247886546055461e-21 - n points : 536 - - - 0.04320518212295966 -0.01328924676964732 0.005073777794723585 - 0.07715423384246486 -0.0541807691462832 0.01298513094689221 - 0.01570991223724359 0.03568307274417302 -0.03663195108767408 - 0.007535373578059308 0.03239483393517956 0.01688579207828965 - -0.02003068104747647 0.007221859350216104 -0.004695578497179789 - 0.01243514789851017 -0.003888324515567229 0.002006143140136368 - 0.08063504814080689 0.05244230982757975 0.04768722906048597 - 0.01785503628133495 0.08657885501482289 -0.06012492648177365 - 0.03555603905163358 -0.1201027098704147 0.05443299709008263 - 0.06209353880793464 -0.09223532032668479 -0.07841441595544492 - -0.04686453377935131 0.02783194006871368 0.09382659557985416 - -0.08855227533316089 0.05893138417566366 -0.006959638085328519 - -0.01191072195570838 -0.06611010537617927 0.05662812184138512 - 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-This program is distributed in the hope that it will be useful, -but WITHOUT ANY WARRANTY; without even the implied warranty of -MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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0.4180719066254753 0.1844722327847851 -15.55910074779347 - -)" - - - - diff --git a/data/ri_rs_grid/V_def2-tzvp-rs.ion b/data/ri_rs_grid/V_def2-tzvp-rs.ion deleted file mode 100644 index 1512f9b143..0000000000 --- a/data/ri_rs_grid/V_def2-tzvp-rs.ion +++ /dev/null @@ -1,578 +0,0 @@ -R"( - -beDeft - a general framework for molecular all electron calculation. - -Copyright (C) 2018 Ivan Duchemin. - -This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 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 General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101 - - - - Def2-TZVP realspace grid (Bohr) for species V - sqr error : 4.530789735990641e-06 - penalty : 5.045395350922558e-15 - n points : 536 - - - 0.05294214179578902 -0.06613404731589945 -0.04097886354013607 - 0.01818432615370561 0.006140534315485219 0.0006031865107645042 - -0.02648192184210011 0.009498772553802113 0.01456004744996607 - 0.03038339648508713 0.1066376864492105 -0.02318039477738052 - -0.008991898610158646 -0.03113881620271983 -0.02333283152961468 - -0.03002057406766801 -0.1174899200924216 0.03488085258650716 - -0.003748869936904136 0.0510189472928818 0.04624277485165544 - 0.05373911540615468 0.02292650629074129 -0.02331005457443426 - 0.09253082225933437 -0.004585806025443497 0.03938075463092806 - 0.02352172001462543 0.005759122846435645 -0.1130053570856232 - 0.01039784532694229 -0.04392530746899777 0.04134082991936928 - -0.02787368655297197 0.02840527406356058 -0.04725415965879318 - -0.08560089174256603 -0.01251328849797148 0.03169045836073283 - 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See the -GNU General Public License for more details. - -You should have received a copy of the GNU General Public License -along with this program. If not, see - - -Please consider citing the following works upon use of these data: - -1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA", - J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605; - -2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach", - J. Chem. 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10.86991670689241 0.1391780437297939 0.7860643080387013 - -10.65689665806456 -0.7440402507131841 0.593984409560863 - -0.8033271665252769 10.69140673137945 0.7503813849057398 - 0.256041038718171 -10.52098712749674 0.2599750277825297 - -0.4176124036263015 -0.6245174510053049 10.46425365459058 - -0.588223428556631 0.004405065260799467 -10.77384183191158 - -)" - - - - diff --git a/docs/README.md b/docs/README.md index 955da2d69a..2f2ce72439 100644 --- a/docs/README.md +++ b/docs/README.md @@ -21,7 +21,7 @@ To build a local version of the manual perform the following steps: 1. (optional) Build a CP2K binary and use it to generate the `cp2k_input.xml` file: ``` - ../install/bin/cp2k.psmp --xml + ../exe/local/cp2k.psmp --xml ``` 1. (optional) Generate Markdown pages from the `cp2k_input.xml` file: @@ -38,7 +38,7 @@ To build a local version of the manual perform the following steps: 1. Browse the HTML output in the `_build/html` directory. -> [!TIP] +> \[!TIP\] > > While the first invocation of Sphinx can be quite slow, subsequent builds are significantly faster > thanks to its doctree cache. Nevertheless, a build with the full input reference can take several @@ -81,21 +81,14 @@ For a all typography options see the ## Links - Acronym: `` {term}`ADMM` `` -- Publication: `[](#Wilhelm2018)` ⚠️ see note below -- Another page: `[](../optical/tddft)` -- Subsection in another page: `[](../optical/tddft.md#periodic-systems)` ⚠️ with file extension +- Publication: `[](#Wilhelm2018)` +- Other page: `[](../properties/optical/tddft)` - Input section: `[FORCE_EVAL](#CP2K_INPUT.FORCE_EVAL)` - Input keyword: `[STRESS_TENSOR](#CP2K_INPUT.FORCE_EVAL.STRESS_TENSOR)` - External URL: `` - External URL with label: `[click here](https://github.com/cp2k/cp2k-examples/blob/master/qm_mm/Protein.pdb)` -> [!NOTE] -> -> The variable names in [bibliography.F](../src/common/bibliography.F) only _mostly coincide_ with -> the citation keys in the docs. The best place to look up citation keys is the -> [bibliography page](https://manual.cp2k.org/trunk/bibliography.html). - ## Lists ``` diff --git a/docs/acronyms.md b/docs/acronyms.md index 86405f8ad4..dcb1c6275b 100644 --- a/docs/acronyms.md +++ b/docs/acronyms.md @@ -22,11 +22,8 @@ ASE ASPC Always Stable Predictor-Corrector [→ more](methods/sampling/molecular_dynamics) -BCC - Body-Centered Cubic crystal structure - BFGS - Broyden–Fletcher–Goldfarb–Shanno algorithm [→ more](methods/optimization/geometry_and_cell_opt) + Broyden–Fletcher–Goldfarb–Shanno algorithm [→ more](methods/optimization/geometry) BOMD Born-Oppenheimer Molecular Dynamics [→ more](methods/sampling/molecular_dynamics) @@ -44,14 +41,11 @@ CDFT-CI Constrained Density Functional Theory Configuration Interaction [→ more](methods/dft/constrained) CG - Conjugated Gradients algorithm [→ more](methods/optimization/geometry_and_cell_opt) + Conjugated Gradients algorithm [→ more](methods/optimization/geometry) CHARMM Chemistry at HARvard Molecular Mechanics -CIF - Crystallographic Information File - COLVAR COLlective VARiable [→ more](methods/sampling/metadynamics) @@ -89,7 +83,7 @@ DLA-F Distributed Linear Algebra from the Future [→ more](technologies/eigensolvers/dlaf) DOS - Density Of States [→ more](methods/electronic_structure/dos) + Density Of States EAM Embedded-Atom Method @@ -160,9 +154,6 @@ GTO GW GW approximation [→ more](methods/properties/optical/index) -HCP - Hexagonal Close-Packed crystal structure - HF Hartree Fock [→ more](methods/dft/hartree-fock/index) @@ -224,7 +215,7 @@ MNDO Modified Neglect of Diatomic Overlap MO - Molecular Orbitals [→ more](methods/electronic_structure/molecular_orbitals) + Molecular Orbitals [→ more](methods/dft/index) MOM Maximum Overlap Method @@ -245,7 +236,7 @@ NEB Nudged Elastic Band [→ more](methods/optimization/nudged_elastic_band) NEGF - Non-Equilibrium Green's Function [→ more](methods/electronic_structure/band/gw) + Non-Equilibrium Green's Function [→ more](methods/properties/bandstructure_gw) NMR Nuclear Magnetic Resonance [→ more](methods/properties/nmr) @@ -283,9 +274,6 @@ PBC PBE Perdew–Burke–Ernzerhof exchange-correlation functional [→ more](methods/dft/index) -PDB - Protein Data Bank (the database or the format specification) - PIGLET Path Integral Generalized Langevin Equation Thermostat @@ -320,7 +308,7 @@ QS Quick Step (cp2k's quantum methods implementation) [→ more](methods/dft/gpw) RESP - Restrained ElectroStatic Potential [→ more](methods/electronic_structure/population/resp) + Restrained ElectroStatic Potential [→ more](methods/properties/resp_charges) RESPA REversible reference System Propagator Algorithm @@ -376,12 +364,6 @@ TRS4 UFF Universal Force Field -UKS - Unrestricted Kohn-Sham [→ more](methods/dft/index) - -VMD - Visual Molecular Dynamics - XAS X-ray Absorption Spectra [→ more](methods/properties/x-ray/index) diff --git a/docs/changelog.md b/docs/changelog.md deleted file mode 100644 index ead18e18fa..0000000000 --- a/docs/changelog.md +++ /dev/null @@ -1,728 +0,0 @@ -# Changelog - -## 2026.2 (July 15, 2026) - -### New Features - -- DFT+U with k-points for Mulliken methods ([#4855](https://github.com/cp2k/cp2k/pull/4855)) -- Energy Correction Harris functional with k-points - ([#5031](https://github.com/cp2k/cp2k/pull/5031)) -- Lowdin population analysis for k-points ([#5045](https://github.com/cp2k/cp2k/pull/5045)) -- Wavefunction extrapolation for k-point calculations - ([#4884](https://github.com/cp2k/cp2k/pull/4884), [#4943](https://github.com/cp2k/cp2k/pull/4943), - [#4949](https://github.com/cp2k/cp2k/pull/4949), [#5219](https://github.com/cp2k/cp2k/pull/5219)) -- GExt wavefunction extrapolation ([#5043](https://github.com/cp2k/cp2k/pull/5043), - [#5229](https://github.com/cp2k/cp2k/pull/5229)) -- Adaptively Compressed Exchange (ACE) option to the HFX/ADMM ground-state path - ([#5238](https://github.com/cp2k/cp2k/pull/5238)) -- Alternative smearing methods ([#4958](https://github.com/cp2k/cp2k/pull/4958)) -- Brownian chain molecular dynamics (BCMD) propagator for path integrals - ([#5247](https://github.com/cp2k/cp2k/pull/5247)) -- DOS/PDOS with broadened output and k-point projections - ([#5287](https://github.com/cp2k/cp2k/pull/5287), - [#5299](https://github.com/cp2k/cp2k/pull/5299),) -- K-point symmetry reduction ([#5123](https://github.com/cp2k/cp2k/pull/5123), - [#5152](https://github.com/cp2k/cp2k/pull/5152), [#5165](https://github.com/cp2k/cp2k/pull/5165), - [#5173](https://github.com/cp2k/cp2k/pull/5173)) -- Input keyword for cutoff radius of HFX shortrange potential - ([#4945](https://github.com/cp2k/cp2k/pull/4945)) -- Input keyword for L-BFGS optimizer print control ([#5274](https://github.com/cp2k/cp2k/pull/5274)) -- New output of NEB including relative energy plot and final structures - ([#5382](https://github.com/cp2k/cp2k/pull/5382)) -- New output of final structure from optimization in CIF and EXTXYZ formats - ([#5118](https://github.com/cp2k/cp2k/pull/5118), [#5140](https://github.com/cp2k/cp2k/pull/5140)) -- New output of Hessian before mass weighting from revised vibrational analysis printout - ([#5395](https://github.com/cp2k/cp2k/pull/5395)) -- Dimer initialization by reading molden files ([#5312](https://github.com/cp2k/cp2k/pull/5312)) -- Parse cell information from EXTXYZ for both initial geometry and each frame of reftraj run - ([#4960](https://github.com/cp2k/cp2k/pull/4960), [#5401](https://github.com/cp2k/cp2k/pull/5401)) -- Wrapping input atomic coordinates for each frame before calculation in a reftraj run - ([#5479](https://github.com/cp2k/cp2k/pull/5479)) -- Per-thermal-region function for rescaling temperatures in MD (independent of thermostats) - ([#5002](https://github.com/cp2k/cp2k/pull/5002)) -- Cell optimization with fixed volume ([#5086](https://github.com/cp2k/cp2k/pull/5086)) - -### New Libraries - -- Add openPMD output, including scientific metadata support - ([#4058](https://github.com/cp2k/cp2k/pull/4058), [#4931](https://github.com/cp2k/cp2k/pull/4931), - [#4942](https://github.com/cp2k/cp2k/pull/4942), [#5096](https://github.com/cp2k/cp2k/pull/5096)) -- GauXC/Skala models ([#5084](https://github.com/cp2k/cp2k/pull/5084)) -- LibFCI active-space solver ([#5167](https://github.com/cp2k/cp2k/pull/5167)) -- Reintegrate with LIBXS, LIBXSTREAM, and LIBXSMM ([#5343](https://github.com/cp2k/cp2k/pull/5343)) -- Add libGint for Hartree–Fock exchange with CUDA acceleration - ([#5446](https://github.com/cp2k/cp2k/pull/5446)) - -### Breaking Changes - -- Remove &MOTION/&CELL_OPT/TYPE; cell optimizations now always use DIRECT_CELL_OPT - ([#5257](https://github.com/cp2k/cp2k/pull/5257)) -- Drop support for GCC 8 ([#5290](https://github.com/cp2k/cp2k/pull/5290)) -- Refactor DOS/PDOS input section ([#5326](https://github.com/cp2k/cp2k/pull/5326)) -- Remove obsolete Cython Python bindings ([#5541](https://github.com/cp2k/cp2k/pull/5541)) -- Remove EVAL_ENERGY_FORCES and EVAL_FORCES keywords in favor of EVAL under &MOTION/&MD/&REFTRAJ - ([#5401](https://github.com/cp2k/cp2k/pull/5401)) -- An implementation of the FFTW3 interface may be turned into a hard dependency in a later release. - Please consider compiling and CP2K with FFTW3, MKL, AOCL or any other library implementing this - interface if you have not used it until now. ([#5454](https://github.com/cp2k/cp2k/pull/5454)) - -### Fixes - -- Fix issues in the native DFT-D4 implementation. ([#5030](https://github.com/cp2k/cp2k/pull/5030)) -- Analytical periodic-subspace stress for 2D systems with ANALYTIC/MT - ([#5282](https://github.com/cp2k/cp2k/pull/5282)) - -______________________________________________________________________ - -## 2026.1 (January 6, 2026) - -### New Features - -- Add new BASIS_AUG_MOLOPT and BASIS_RI_AUG_MOLOPT basis sets (all electron) - ([#4354](https://github.com/cp2k/cp2k/pull/4354)) -- Active Space: Added a new longrange truncated potential for the ERI - ([#4357](https://github.com/cp2k/cp2k/pull/4357)) -- Activate handling of GTH-SOC PP in Sirius ([#4363](https://github.com/cp2k/cp2k/pull/4363)) -- Better availability of occupied orbital eigenvalues from OT - ([#4364](https://github.com/cp2k/cp2k/pull/4364)) -- CNEO-DFT energy and force ([#4403](https://github.com/cp2k/cp2k/pull/4403), - [#4420](https://github.com/cp2k/cp2k/pull/4420)) -- Sternheimer BSE (1. Version with W matrix given) ([#4445](https://github.com/cp2k/cp2k/pull/4445)) -- SF-TDDFT implementation ([#4446](https://github.com/cp2k/cp2k/pull/4446)) -- PAO-ML: Migrate to NequIP framework ([#4461](https://github.com/cp2k/cp2k/pull/4461)) -- GAPW DC-DFT + EC EXTERNAL ([#4502](https://github.com/cp2k/cp2k/pull/4502)) -- NEGF: New method to extract the matrix Hamiltonians for electrodes - ([#4520](https://github.com/cp2k/cp2k/pull/4520), [#4636](https://github.com/cp2k/cp2k/pull/4636)) -- precommit: Add Fortitude linter ([#4523](https://github.com/cp2k/cp2k/pull/4523)) -- RT-TDDFT+RT-BSE : Fourier Transform Outputs ([#4527](https://github.com/cp2k/cp2k/pull/4527)) -- RIXS: Open-Shell ([#4533](https://github.com/cp2k/cp2k/pull/4533)) -- Add interface to the MiMiC framework for multiscale simulations - ([#4546](https://github.com/cp2k/cp2k/pull/4546)) -- Restricted Space Excitations for TDDFPT ([#4560](https://github.com/cp2k/cp2k/pull/4560), - [#4588](https://github.com/cp2k/cp2k/pull/4588)) -- Vibronic spectroscopy post-processing tools ([#4581](https://github.com/cp2k/cp2k/pull/4581)) -- Add extended XYZ format for trajectories ([#4601](https://github.com/cp2k/cp2k/pull/4601)) -- Add MAX_FILE_SIZE_MB keyword to MO_CUBES section ([#4603](https://github.com/cp2k/cp2k/pull/4603)) -- Implementation of moments for k-point calculations - ([#4621](https://github.com/cp2k/cp2k/pull/4621)) - -### Breaking Changes - -- Remove Makefile ([#4618](https://github.com/cp2k/cp2k/pull/4618)) -- Remove QUIP ([#4616](https://github.com/cp2k/cp2k/pull/4616)) -- Some remaining issues with Intel compilers and CMake - ([#4550](https://github.com/cp2k/cp2k/pull/4550)) - -### Fixes - -- Fix missing (zero) orbital eigenvalues in the MOLDEN output - ([#4364](https://github.com/cp2k/cp2k/pull/4364)) -- Fix gradient for peridic systems with tblite([#4397](https://github.com/cp2k/cp2k/pull/4397)) -- Fix stress tensor in tblite ([#4406](https://github.com/cp2k/cp2k/pull/4406)) -- Fix force constant in vibrational analysis ([#4427](https://github.com/cp2k/cp2k/pull/4427)) -- Fix molecule indexing when using MULTIPLE_UNIT_CELL - ([#4437](https://github.com/cp2k/cp2k/pull/4437)) -- Fix HFX initialization performance issue ([#4455](https://github.com/cp2k/cp2k/pull/4455)) -- Fix 3PNT linesearch for CG in GEO_OPT ([#4665](https://github.com/cp2k/cp2k/pull/4665)) - -______________________________________________________________________ - -## 2025.2 (July 23, 2025) - -### New Features - -- TDDFPT: Add exciton descriptors ([#3847](https://github.com/cp2k/cp2k/pull/3847)) -- Efield implementation for xTB ([#3883](https://github.com/cp2k/cp2k/pull/3883)) -- Atom code: Add option to write xmgrace wavefunction file - ([#3962](https://github.com/cp2k/cp2k/pull/3962)) -- GFN-xTB ([#4005](https://github.com/cp2k/cp2k/pull/4005), - [#4190](https://github.com/cp2k/cp2k/pull/4190), [#4209](https://github.com/cp2k/cp2k/pull/4209), - [#4242](https://github.com/cp2k/cp2k/pull/4242)) -- Read/write external energy derivatives from/to trexio files - ([#4009](https://github.com/cp2k/cp2k/pull/4009), [#4074](https://github.com/cp2k/cp2k/pull/4074)) -- Pseudopotentials: Add 5f-in-core for trivalent and tetravalent actinides - ([#4068](https://github.com/cp2k/cp2k/pull/4068)) -- Pseudopotentials: Add ccECP ([#3940](https://github.com/cp2k/cp2k/pull/3940)) -- RTBSE : Padé FT Refinement ([#4115](https://github.com/cp2k/cp2k/pull/4115)) -- HP-DFT modules and regtests ([#4138](https://github.com/cp2k/cp2k/pull/4138)) -- Add option to print space groups ([#4271](https://github.com/cp2k/cp2k/pull/4271)) -- Add SIRIUS DFTD3 and DFTD4 support ([#4277](https://github.com/cp2k/cp2k/pull/4277)) -- Atomic polarization tensors via numerical differentiation - ([#4287](https://github.com/cp2k/cp2k/pull/4287)) -- RI-HFXk: Various improvements ([#4291](https://github.com/cp2k/cp2k/pull/4291)) -- Resonant Inelastic X-ray Spectroscopy (RIXS) Module - ([#4315](https://github.com/cp2k/cp2k/pull/4315)) - -### New Libraries - -- Improve DLA-Future integration ([#4169](https://github.com/cp2k/cp2k/pull/4169), - [#4269](https://github.com/cp2k/cp2k/pull/4269)) -- Upgrade to DeePMD 3.1.0 and switch to PyTorch backend - ([#3893](https://github.com/cp2k/cp2k/pull/3893), [#4310](https://github.com/cp2k/cp2k/pull/4310)) -- Make GRPP an internal dependency ([#3966](https://github.com/cp2k/cp2k/pull/3966)) -- Interface for greenX library ([#4078](https://github.com/cp2k/cp2k/pull/4078)) -- Add ace support ([#4182](https://github.com/cp2k/cp2k/pull/4182)) - -### Breaking Changes - -- Remove old TDDFPT code ([#4066](https://github.com/cp2k/cp2k/pull/4066)) -- Restore old format for writing forces to .xyz files - ([#4294](https://github.com/cp2k/cp2k/pull/4294)) -- RTBSE: Input structure changed ([#3918](https://github.com/cp2k/cp2k/pull/3918)) - -### Fixes - -- Fix occurrence of ghost states with SVDs ([#3911](https://github.com/cp2k/cp2k/pull/3911)) -- Speedup loading of NequIP and Allegro models ([#3912](https://github.com/cp2k/cp2k/pull/3912)) -- TDDFPT%MGRID bug fix for GAPW ([#3967](https://github.com/cp2k/cp2k/pull/3967)) -- Fix typo in data/BASIS_ccGRB_UZH ([#4017](https://github.com/cp2k/cp2k/pull/4017)) - -______________________________________________________________________ - -## 2025.1 (January 1, 2025) - -### New Features - -- BSE: Optical spectra, BSE@evGW(0), and lots more ([#3628](https://github.com/cp2k/cp2k/pull/3628), - [#3659](https://github.com/cp2k/cp2k/pull/3659), [#3781](https://github.com/cp2k/cp2k/pull/3781), - [#3793](https://github.com/cp2k/cp2k/pull/3793), [#3815](https://github.com/cp2k/cp2k/pull/3815)) -- Real time Bethe-Salpeter Propagation ([#3691](https://github.com/cp2k/cp2k/pull/3691)) -- Harris and EHT methods incl. LS solver ([#3665](https://github.com/cp2k/cp2k/pull/3665), - [#3780](https://github.com/cp2k/cp2k/pull/3780), [#3790](https://github.com/cp2k/cp2k/pull/3790)) -- Print wannier states coefficients in AO basis ([#3683](https://github.com/cp2k/cp2k/pull/3683), - [#3687](https://github.com/cp2k/cp2k/pull/3687)) -- Add Z-matrix formalism and EVERY_N_STEP keyword for linear response - ([#3689](https://github.com/cp2k/cp2k/pull/3689), [#3692](https://github.com/cp2k/cp2k/pull/3692)) -- RPA based SIGMA Functionals ([#3695](https://github.com/cp2k/cp2k/pull/3695)) -- Framework to calculate response forces for external energy expressions based on KS orbitals - ([#3721](https://github.com/cp2k/cp2k/pull/3721)) -- PAO: Add prediction from equivariant PyTorch models - ([#3738](https://github.com/cp2k/cp2k/pull/3738)) -- gfn0-xTB and parallel DFT-D4 ([#3765](https://github.com/cp2k/cp2k/pull/3765), - [#3679](https://github.com/cp2k/cp2k/pull/3679), [#3685](https://github.com/cp2k/cp2k/pull/3685)) -- Smeared occupation TDA ([#3829](https://github.com/cp2k/cp2k/pull/3829)) -- GW: Add keywords SIZE_LATTICE_SUM and KPOINTS_W ([#3833](https://github.com/cp2k/cp2k/pull/3833)) - -### New Libraries - -- Add [SMEAGOL](https://github.com/StefanoSanvitoGroup/libsmeagol) for electron transport with NEGF - ([#3716](https://github.com/cp2k/cp2k/pull/3716)) -- Add [cuSOLVERMp](https://manual.cp2k.org/trunk/technologies/eigensolvers/cusolvermp.html) - generalized eigensolver ([#3787](https://github.com/cp2k/cp2k/pull/3787)) -- Add [DLA-Future](https://manual.cp2k.org/trunk/technologies/eigensolvers/dlaf.html) generalized - and complex eigensolvers ([#3799](https://github.com/cp2k/cp2k/pull/3799), - [#3813](https://github.com/cp2k/cp2k/pull/3813), [#3819](https://github.com/cp2k/cp2k/pull/3819)) -- Add [TREXIO](https://github.com/TREX-CoE/trexio) file format writer - ([#3792](https://github.com/cp2k/cp2k/pull/3792)) - -### Breaking Changes - -- Weighting of RSMD colvar is modified for the case of subsystem = list - ([#3818](https://github.com/cp2k/cp2k/pull/3818)) - -### Fixes - -- Re-init FFT scratch in case of PW env changes ([#3661](https://github.com/cp2k/cp2k/pull/3661)) -- Add asserts after malloc and realloc in DBM and grid code - ([#3706](https://github.com/cp2k/cp2k/pull/3706)) -- Fix segmentation fault when performing CDFT-MD with many constraints - ([#3711](https://github.com/cp2k/cp2k/pull/3711)) -- Fix thread-safety in fft_tools ([#3729](https://github.com/cp2k/cp2k/pull/3729)) -- Fix access to unallocated arrays in pme, spme, and ewalds - ([#3733](https://github.com/cp2k/cp2k/pull/3733)) -- Fix handling of empty file names in the input ([#3758](https://github.com/cp2k/cp2k/pull/3758)) -- Fix bug in TDDFPT/Davidson restart ([#3821](https://github.com/cp2k/cp2k/pull/3821)) -- Fix bug in RTP/EMD restart ([#3637](https://github.com/cp2k/cp2k/pull/3637)) -- Add initialization step to i-Pi which some clients expect - ([#3747](https://github.com/cp2k/cp2k/pull/3747)) - -______________________________________________________________________ - -## 2024.3 (September 9, 2024) - -This is a minor release to fix an issue with the PW environment that can lead to stalls during MD -(https://github.com/cp2k/cp2k/issues/3661). - -Since this only affects MPI jobs, the ssmp binaries from the previous -[2024.2 release](https://github.com/cp2k/cp2k/releases/tag/v2024.2) are still up-to-date. - -______________________________________________________________________ - -## 2024.2 (August 6, 2024) - -### New Features - -- Many new pages in the methods section of [the manual](https://manual.cp2k.org/trunk/) -- ECP nuclear gradients ([#3210](https://github.com/cp2k/cp2k/pull/3210)) -- New basis sets ([#3266](https://github.com/cp2k/cp2k/pull/3266), - [#3276](https://github.com/cp2k/cp2k/pull/3276) [#3460](https://github.com/cp2k/cp2k/pull/3460), - [#3561](https://github.com/cp2k/cp2k/pull/3561)) -- TDA Kernel methods ([#3273](https://github.com/cp2k/cp2k/pull/3273)) -- Bethe Salpeter equation for molecules ([#3308](https://github.com/cp2k/cp2k/pull/3308), - [#3329](https://github.com/cp2k/cp2k/pull/3329)) -- Stress prediction in NequIP & Allegro ([#3428](https://github.com/cp2k/cp2k/pull/3428), - [#3445](https://github.com/cp2k/cp2k/pull/3445)) -- GW for small unit cells with full k-points ([#3448](https://github.com/cp2k/cp2k/pull/3448), - [#3505](https://github.com/cp2k/cp2k/pull/3505), [#3513](https://github.com/cp2k/cp2k/pull/3513)) -- Hedin shift for G0W0 ([#3533](https://github.com/cp2k/cp2k/pull/3533)) -- i-PI server functionality ([#3420](https://github.com/cp2k/cp2k/pull/3420)) -- Infrastructure for Kpoint symmetries ([#3482](https://github.com/cp2k/cp2k/pull/3482)) - -### New Libraries - -- Machine learning with the [DeePMD-kit](https://github.com/deepmodeling/deepmd-kit) - ([#3145](https://github.com/cp2k/cp2k/pull/3145)) -- Dispersion correction with the [DFTD4 library](https://github.com/dftd4/dftd4) - ([#3501](https://github.com/cp2k/cp2k/pull/3501)) -- GPU support via OpenCL ([#3321](https://github.com/cp2k/cp2k/pull/3321), - [#3315](https://github.com/cp2k/cp2k/pull/3315), [#3375](https://github.com/cp2k/cp2k/pull/3375)) - -### Breaking Changes - -- Increase ScaLAPACK default block size to 64 ([#3184](https://github.com/cp2k/cp2k/pull/3184)) -- Remove `BROYDEN_MIXING_NEW` option ([#3346](https://github.com/cp2k/cp2k/pull/3346)) -- Remove `KP_RI_EXTENSION_FACTOR"` keyword ([#3223](https://github.com/cp2k/cp2k/pull/3223)) -- Mark support for QUIP and PEXSI as deprecated ([#3600](https://github.com/cp2k/cp2k/pull/3600)) - -### Fixes - -- Fix oscillator strength for TDDFT+SOC within length and velocity representation - ([#3201](https://github.com/cp2k/cp2k/pull/3201)) -- External potential: Do not re-parse potential function at each grid-point - ([#3204](https://github.com/cp2k/cp2k/pull/3204)) -- PWDFT: Print the band gap and total energy ([#3211](https://github.com/cp2k/cp2k/pull/3211)) -- Fix bug [#3218](https://github.com/cp2k/cp2k/pull/3218) in screening of hfx derivatives - ([#3221](https://github.com/cp2k/cp2k/pull/3221)) -- Fix bug [#3217](https://github.com/cp2k/cp2k/pull/3217) in printout of eigenvalues and - eigenvectors ([#3230](https://github.com/cp2k/cp2k/pull/3230)) -- Improve element comparison in reftraj ([#3337](https://github.com/cp2k/cp2k/pull/3337)) -- Allegro: Fix parallelization with virials ([#3445](https://github.com/cp2k/cp2k/pull/3445)) -- FFTW: Fix import/export wisdom file ([#3492](https://github.com/cp2k/cp2k/pull/3492), - [#3496](https://github.com/cp2k/cp2k/pull/3496)) - -______________________________________________________________________ - -## 2024.1 (January 3, 2024) - -### New Features - -- Docs: Launch Sphinx-based [manual](https://manual.cp2k.org) - ([#2883](https://github.com/cp2k/cp2k/pull/2883)) -- TDDFPT: Pseudopotentials, GAPW, GPW, and forces ([#2895](https://github.com/cp2k/cp2k/pull/2895), - [#2932](https://github.com/cp2k/cp2k/pull/2932) , [#2940](https://github.com/cp2k/cp2k/pull/2940), - [#3011](https://github.com/cp2k/cp2k/pull/3011), [#3110](https://github.com/cp2k/cp2k/pull/3110), - [#3122](https://github.com/cp2k/cp2k/pull/3122)) -- RI-HFX for K-points (with gradients and ADMM) ([#2998](https://github.com/cp2k/cp2k/pull/2998)) -- ADMM: input short cuts ([#3118](https://github.com/cp2k/cp2k/pull/3118)) -- Long-range quantum computing (WF) in short-range DFT embedding - ([#2924](https://github.com/cp2k/cp2k/pull/2924)) -- Active space: Implement ERI calculation using half-transformed integrals - ([#3082](https://github.com/cp2k/cp2k/pull/3082)) -- GW: open-shell periodic GW ([#2920](https://github.com/cp2k/cp2k/pull/2920), - [#3045](https://github.com/cp2k/cp2k/pull/3045), [#3125](https://github.com/cp2k/cp2k/pull/3125)) -- G0W0/SOC: bandstructure, PDOS, local bandgap, periodic - ([#2994](https://github.com/cp2k/cp2k/pull/2994), [#3130](https://github.com/cp2k/cp2k/pull/3130)) -- NNP: Helium-Solute for interaction ([#3043](https://github.com/cp2k/cp2k/pull/3043)) -- Time-dependent Field for EMD ([#3081](https://github.com/cp2k/cp2k/pull/3081)) - -### New Libraries - -- Add experimental support for [DLA-Future](https://github.com/eth-cscs/DLA-Future) eigensolver - ([#3143](https://github.com/cp2k/cp2k/pull/3143)) -- Enabling calculations with ECPs [libgrpp](https://github.com/aoleynichenko/libgrpp) library - ([#3147](https://github.com/cp2k/cp2k/pull/3147)) - -### Breaking Changes - -- Remove SINGLE_PRECISION_MATRICES keyword ([#3096](https://github.com/cp2k/cp2k/pull/3096), - [#3140](https://github.com/cp2k/cp2k/pull/3140)) -- Abort run by default on SCF convergence failure ([#3148](https://github.com/cp2k/cp2k/pull/3148)) -- Drop support for NDEBUG ([#3172](https://github.com/cp2k/cp2k/pull/3172)) -- Production docker files moved to [new repository](https://github.com/cp2k/cp2k-containers) - ([#3083](https://github.com/cp2k/cp2k/pull/3083)) -- MD: Refactor REFTRAJ / EVAL_ENERGY_FORCES keyword - ([#2981](https://github.com/cp2k/cp2k/pull/2981)) -- Drop CMake option `CP2K_BUILD_DBCSR` ([#3044](https://github.com/cp2k/cp2k/pull/3044)) - -### Fixes - -- Correct LnPP2 Basis sets. Some typos corrected Jun-Bo Lu - ([#3100](https://github.com/cp2k/cp2k/pull/3100), [#3102](https://github.com/cp2k/cp2k/pull/3102)) -- Fix Wannier localization when using LOW SPIN ROKS - ([#3108](https://github.com/cp2k/cp2k/pull/3108)) -- XAS_TDP: Fix bug leading to crashes when n_ranks>>>nex_atom - ([#2908](https://github.com/cp2k/cp2k/pull/2908)) -- EMD + Time Dependent Electric Field ([#3016](https://github.com/cp2k/cp2k/pull/3016)) -- Fix parsing atom sites from CIF files ([#3092](https://github.com/cp2k/cp2k/pull/3092)) -- Fix parsing of CHARMM General Force Fields ([#2956](https://github.com/cp2k/cp2k/pull/2956)) - -______________________________________________________________________ - -## 2023.2 (July 28, 2023) - -- GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling - ([#2639](https://github.com/cp2k/cp2k/pull/2639), [#2831](https://github.com/cp2k/cp2k/pull/2831)) -- GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added - ([#2848](https://github.com/cp2k/cp2k/pull/2848)) -- RTP: TD Field Velocity gauge and projection TD-MOs - ([#2623](https://github.com/cp2k/cp2k/pull/2623), [#2744](https://github.com/cp2k/cp2k/pull/2744)) -- RTP: Linear density delta kick and restart ([#2543](https://github.com/cp2k/cp2k/pull/2543)) -- RTP: Enabled ADMM with GAPW ([#2729](https://github.com/cp2k/cp2k/pull/2729)) -- Implementation of the NVPT for APTs and AATs in velocity form - ([#2568](https://github.com/cp2k/cp2k/pull/2568), [#2561](https://github.com/cp2k/cp2k/pull/2561)) -- Intrinsic Atomic Orbitals ([#2707](https://github.com/cp2k/cp2k/pull/2707)) -- Machine Learning: Add PyTorch interface, Nequip and Allegro models - ([#2420](https://github.com/cp2k/cp2k/pull/2420), [#2528](https://github.com/cp2k/cp2k/pull/2528), - [#2722](https://github.com/cp2k/cp2k/pull/2722)) -- k-points: Implementation of the DIIS/Diag. solver - ([#2721](https://github.com/cp2k/cp2k/pull/2721)) -- TDDFPT: SOC absorption ([#2859](https://github.com/cp2k/cp2k/pull/2859)) -- GAPW triplet excitation energies and forces ([#2837](https://github.com/cp2k/cp2k/pull/2837), - [#2861](https://github.com/cp2k/cp2k/pull/2861)) -- EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation - ([#2780](https://github.com/cp2k/cp2k/pull/2780)) -- Add cell symmetry `HEXAGONAL_GAMMA_120` ([#2758](https://github.com/cp2k/cp2k/pull/2758)) -- Grid: Rename backends, change default to `CPU` ([#2772](https://github.com/cp2k/cp2k/pull/2772), - [#2775](https://github.com/cp2k/cp2k/pull/2775), [#2778](https://github.com/cp2k/cp2k/pull/2778)) -- Grid: Enable GPU acceleration for large basis sets - ([#2787](https://github.com/cp2k/cp2k/pull/2787), [#2793](https://github.com/cp2k/cp2k/pull/2793)) -- FM: Add experimental support for [NVIDIA cuSOLVERMp](https://docs.nvidia.com/hpc-sdk/cusolvermp) - ([#2860](https://github.com/cp2k/cp2k/pull/2860)) -- Regtesting: Add `--smoketest` option ([#2501](https://github.com/cp2k/cp2k/pull/2501)) -- Add support for MPI Fortran 2008 bindings ([#2486](https://github.com/cp2k/cp2k/pull/2486)) -- Add support for [Apptainer/Singularity](https://apptainer.org/) containers - ([README](https://github.com/cp2k/cp2k/blob/master/tools/apptainer/README.md)) - -______________________________________________________________________ - -## 2023.1 (January 1, 2023) - -- Add gradients for SOS-MP2 and RPA incl. benchmarks - ([#2208](https://github.com/cp2k/cp2k/issues/2208),[#2271](https://github.com/cp2k/cp2k/issues/2271),[#2473](https://github.com/cp2k/cp2k/issues/2473)) -- TDDFT/Linear Response: Add GAPW/GAPW_XC and ADMM/GAPW options - ([#2200](https://github.com/cp2k/cp2k/issues/2200)) -- TDDFT: Add excited state forces as property ([#2363](https://github.com/cp2k/cp2k/issues/2363)) -- RI-RPA: Allow for XC correction in ADMM RI-RPA ([#2216](https://github.com/cp2k/cp2k/issues/2216)) -- RTP: Velocity gauge and magnetic delta pulse ([#2343](https://github.com/cp2k/cp2k/issues/2343)) -- GW: Automatically extrapolate k-point mesh ([#2229](https://github.com/cp2k/cp2k/issues/2229)) -- xTB: Add vdW options ([#2431](https://github.com/cp2k/cp2k/issues/2431)) -- xTB: Fix electronic energy dependence on EPS_DEFAULT - ([#2287](https://github.com/cp2k/cp2k/issues/2287)) -- Vibrational analysis: Raman Intensities ([#2263](https://github.com/cp2k/cp2k/issues/2263)) -- New pseudopotentials and basis sets ([#2472](https://github.com/cp2k/cp2k/issues/), - [#2193](https://github.com/cp2k/cp2k/issues/2193)) -- Improve NewtonX interface ([#2443](https://github.com/cp2k/cp2k/issues/2443)) -- Fist: Add LAMMPS style tabulated pair potentials - ([#2313](https://github.com/cp2k/cp2k/issues/2313)) -- EC: Variational Density-Corrected DFT (DC-DFT) ([#2322](https://github.com/cp2k/cp2k/issues/2322)) -- Update active space interface ([#2346](https://github.com/cp2k/cp2k/issues/2346)) -- Helium: Add missing xyz output format ([#2432](https://github.com/cp2k/cp2k/issues/2432)) -- SIRIUS: Add support for libvdwxc ([#2270](https://github.com/cp2k/cp2k/issues/)) -- ELPA: Fix block size issue on GPU ([#2407](https://github.com/cp2k/cp2k/issues/2407)) -- Drop Support for MPI 2.0 ([#2438](https://github.com/cp2k/cp2k/issues/2438)) -- Add experimental CMake build system ([#2364](https://github.com/cp2k/cp2k/issues/2364)) -- Fix regtests on ARM64 ([#1855](https://github.com/cp2k/cp2k/issues/1855)) -- Start testing with Address Sanitizer ([#2306](https://github.com/cp2k/cp2k/issues/2306)) -- Start testing on macOS Apple M1 (sponsored by [MacStadium](https://www.macstadium.com/opensource)) - -______________________________________________________________________ - -## 2022.2 (October 4, 2022) - -- Minor release to fix the outdated url for Spglib in the toolchain - ([#2262](https://github.com/cp2k/cp2k/issues/2262)). - -______________________________________________________________________ - -## 2022.1 (July 8, 2022) - -- Migrate tensor operations to new sparse matrix library DBM - ([#1863](https://github.com/cp2k/cp2k/issues/1863)) -- Add HIP support for PW ([#1864](https://github.com/cp2k/cp2k/issues/1864)) -- Drop support for GCC 5 ([#1878](https://github.com/cp2k/cp2k/issues/1878)) -- Add GAPW Voronoi integration ([#1919](https://github.com/cp2k/cp2k/issues/1919)) -- Remove deprecated sections LIBXC and KE_LIBXC ([#1921](https://github.com/cp2k/cp2k/issues/1921)) -- Add LibXC equivalents to ADMM exchange potentials - ([#1972](https://github.com/cp2k/cp2k/issues/1972)) -- Improve support for metaGGA functionals ([#1974](https://github.com/cp2k/cp2k/issues/1974)) -- Use SPLA for offloading dgemm on GPUs in the mp2 module - ([#1951](https://github.com/cp2k/cp2k/issues/1951)) -- TDDFT: enable state following using transition charge finger print - ([#1991](https://github.com/cp2k/cp2k/issues/1991)) -- Add barostat for frozen atoms in absolute coordinate - ([#2000](https://github.com/cp2k/cp2k/issues/2000)) -- Fix linkage of COSMA ([#2021](https://github.com/cp2k/cp2k/issues/2021)) -- Migrate to centralized `__OFFLOAD_CUDA/HIP` flags - ([#2027](https://github.com/cp2k/cp2k/issues/2027)) -- Add low-scaling SOS-Laplace MP2 forces ([#2031](https://github.com/cp2k/cp2k/issues/2031)) -- Refactoring of basis set optimization code ([#2068](https://github.com/cp2k/cp2k/issues/2068)) -- Add k-points for the GW self-energy ([#2073](https://github.com/cp2k/cp2k/issues/2073)) -- CDFT: forces based on Hirshfeld partitioning ([#2111](https://github.com/cp2k/cp2k/issues/2111)) -- RPA: Add low-scaling gradients ([#2131](https://github.com/cp2k/cp2k/issues/2131)) -- MP2: Add more solvers ([#2142](https://github.com/cp2k/cp2k/issues/2142)) -- GW: Add 4-center Hartree-Fock and ADMM for exchange self-energy - ([#2145](https://github.com/cp2k/cp2k/issues/2145)) -- Print vibrational modes for Newton-X ([#2146](https://github.com/cp2k/cp2k/issues/2146)) -- Add partially occupied Wannier states ([#2154](https://github.com/cp2k/cp2k/issues/2154)) -- Voronoi integration: Mitigated issues with symmetric structures, more diagnostic output - ([#2171](https://github.com/cp2k/cp2k/issues/2171)) -- Add GAPW_XC for TDDFPT energies ([#2178](https://github.com/cp2k/cp2k/issues/2178)) - -______________________________________________________________________ - -## 9.1 (December 31, 2021) - -- Fix MacOS build ([#1316](https://github.com/cp2k/cp2k/issues/1316)) -- Add NEWTONX interface ([#1794](https://github.com/cp2k/cp2k/issues/1794)) -- Add Gromacs QM/MM support - ([see also](https://manual.gromacs.org/documentation/2022-beta1/reference-manual/special/qmmm.html)) -- Add experimental support for HIP and OpenCL to DBCSR -- Adopt BSD3 license for new performance critical code - ([#1632](https://github.com/cp2k/cp2k/issues/1632)) -- Add GAL21 forcefield ([#1579](https://github.com/cp2k/cp2k/issues/1579)) -- Upgrade to MPI_THREAD_SERIALIZED ([#1564](https://github.com/cp2k/cp2k/issues/1564)) -- Add new pseudopotentials and basis sets ([#1547](https://github.com/cp2k/cp2k/issues/1547), - [#1551](https://github.com/cp2k/cp2k/issues/1551)) -- Add analytical derivatives of the MO coefficients wrt nuclear coordinates - ([#1706](https://github.com/cp2k/cp2k/issues/1706)) -- Add forces for RI-HFX ([#1688](https://github.com/cp2k/cp2k/issues/1688)) -- Add forces for TDDFT ([#1670](https://github.com/cp2k/cp2k/issues/1670), - [#1759](https://github.com/cp2k/cp2k/issues/1759)) -- Regularized RI for periodic GW ([#1776](https://github.com/cp2k/cp2k/issues/1776)) -- Add beadwise constraints to PINT ([#1734](https://github.com/cp2k/cp2k/issues/1734)) -- Add analytical stress tensor for NNP ([#1783](https://github.com/cp2k/cp2k/issues/1783)) -- Add ghost particles and tip scan for xTB ([#1578](https://github.com/cp2k/cp2k/issues/1578)) -- Add forces and stress tensor for MP2-based double-hybrids - ([#1647](https://github.com/cp2k/cp2k/issues/1647)) -- Rewrite regtesting script in Python, arguments changed slightly - ([#1548](https://github.com/cp2k/cp2k/issues/1548)) - -______________________________________________________________________ - -## 8.2 (May 28, 2021) - -- Speedup grid kernels, especially non-orthorhombic on CPU and integrate on GPU -- Upgrade to COSMA 2.5 ([#1303](https://github.com/cp2k/cp2k/issues/1303)) -- Add support for ARM64 -- Drop support for GCC 6 ([#1203](https://github.com/cp2k/cp2k/issues/1203)) -- Upgrade to LibXC 5 and - [harmonize its input](https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html) - with built in functionals -- xTB/DFTB: Add stress tensor with efield -- Motion: Add space group symmetry -- Fix multi GPU by setting the active device consistently - ([#814](https://github.com/cp2k/cp2k/issues/814)) -- Fix MOLDEN output ([#1335](https://github.com/cp2k/cp2k/issues/1335)) -- XAS_TDP: Fix bug in open-shell SOC ([#1304](https://github.com/cp2k/cp2k/issues/1304)) -- PINT: Fix conserved quantity in PINT-RPMD restart - ([#1290](https://github.com/cp2k/cp2k/issues/1290)) -- ELPA: As a precaution use only for large matrices by default - ([#1444](https://github.com/cp2k/cp2k/issues/1444)) -- [libvori](https://brehm-research.de/cp2k.php): Augmented .voronoi file format provides improved - support for [TRAVIS](https://brehm-research.de/travis.php) (e.g. for spectra simulations) - -______________________________________________________________________ - -## 8.1 (December 30, 2020) - -- Fix bug affecting ADMM on GPUs ([#893](https://github.com/cp2k/cp2k/issues/893)) -- Fix bug affecting Amber dihedrals ([#984](https://github.com/cp2k/cp2k/issues/984)) -- Drop support for Python 2 and non-OpenMP builds -- Add interfaces to GRRM17 and SCINE codes -- Add support for Cosma (https://github.com/eth-cscs/COSMA) -- Add support for Voronoi integration of electron density (https://brehm-research.de/voronoi) -- Add support for output of electron density in compressed BQB format - (https://brehm-research.de/bqb) -- OpenMP refactoring and speed-ups for one electron integrals -- Response code for polarizabilities: add finite difference debug, hybrid functionals, and ADMM -- Harris functional based on Kohn-Sham density -- TDDFPT code refactoring, add sTDA kernel, xTB/sTDA method -- NNP: Behler-Parrinello Neural Network Potentials -- XAS_TDP: Add OT solver and improve performance -- mGGA: Add stress tensor and fix bug ([#1116](https://github.com/cp2k/cp2k/issues/1116)) -- QMMM: Add benchmarks and speedup GEEP with OpenMP -- LS: Add sign calculation based on submatrix method -- ALMO: Add trust region methods -- RI-HFX: Add resolution of identity for Hartree-Fock exchange -- RPA/GW/MP2: Several optimizations and refactoring to low-scaling implementation -- CUDA: GPU acceleration of collocate and integrate grid operations (experimental) - -______________________________________________________________________ - -## 7.1 (December 24, 2019) - -- [SIRIUS](https://github.com/electronic-structure/SIRIUS): Plane Wave module with GPU support, see - also [this tutorial](https://www.cp2k.org/howto:running_qe_computation) for Quantum ESPRESSO - users. -- xTB: Tight-binding module based on [](https://dx.doi.org/10.1021/acs.jctc.7b00118) -- RPA / GW / MP2: migrated to DBCSR tensors. -- HELIUM: New canonical worm algorithm based on [](https://dx.doi.org/10.1103/PhysRevE.74.036701). -- XAS_TDP: X-ray absorption spectra simulations using linear-response TDDFT. -- NEGF: Contact-specific temperature, correct shift and scale factors. -- S-ALMO: Major refactoring, added wide variety of options. -- CDFT: Cleanup and bug fixing. -- FPGA interface for pw FFT. -- Updated libraries: DBCSR, ELPA, libint, libxc, libxsmm. -- The cp2k_shell was integrated into the main binary, simply call cp2k with `-s` or `--shell`. -- Development moved from SVN to Git - -______________________________________________________________________ - -## 6.1 (June 11, 2018) - -- Projection-operator adiabatization (POD) method -- CP2K can now do Plane Wave calculations using CPU and GPU, based on an electronic structure - library [SIRIUS](https://github.com/electronic-structure/SIRIUS) -- Include NVIDIA P100 kernels for DBCSR -- Update toolchain -- Prevent ELPA diagonalization crashes with small matrices and/or large core counts -- Faster routines for reading and writing cube files using MPI I/O -- Docker based tests - -______________________________________________________________________ - -## 5.1 (October 24, 2017) - -- Sparse tensor framework based on DBCSR -- Flags `__ELPA2` and `__ELPA3` removed, instead use `-D__ELPA=YYYYMM` to specify library version. -- Constrained DFT, see [](#CP2K_INPUT.FORCE_EVAL.DFT.QS.CDFT) and - [](#CP2K_INPUT.FORCE_EVAL.MIXED.MIXED_CDFT) -- Cubic scaling GW -- GW + image charge to compute electronic levels of a molecule on a metal surface -- Constraint cell optimization [](#CP2K_INPUT.MOTION.CELL_OPT.CONSTRAINT) - -______________________________________________________________________ - -## 4.1 (October 5, 2016) - -- Maximum Overlap Method (MOM) -- Modified Atomic Orbitals (MAO) Analysis -- Easier installation with an improved - [toolchain](https://github.com/cp2k/cp2k/tree/master/tools/toolchain) -- Improved Development Tools: [prettifier](./development/code-formatting), - [API documentation](https://apidoc.cp2k.org) -- Improved [Coding Standards](./development/coding-conventions) -- More collective variables -- [Transport with Omen:](https://www.cp2k.org/howto:cp2k_omen) improvements -- [libcp2k.h](https://github.com/cp2k/cp2k/blob/master/src/start/libcp2k.h) interface (C/C++ header) -- Remote Memory Access (RMA) for future architectures -- Various performance improvements and bug fixes -- [GTH-PBE pseudopotentials for the Lanthanide elements](https://htmlpreview.github.io/?https://github.com/cp2k/cp2k-data/blob/master/potentials/Goedecker/index.html) -- Polarized Atomic Orbitals from Machine Learning (PAO-ML) -- Cubic-scaling RPA -- Fast method for periodic ERI reducing overhead of image charge correction in QM/MM and used in - cubic-scaling RPA -- Drop support for PLUMED 1.3 (PLUMED 2.x is now required) -- Improved linear scaling (LS) DFT MD with curvy steps -- Support for Hybrid density functionals in TDDFT - -______________________________________________________________________ - -## 3.0 (December 22, 2015) - -- Improvement of the Path integral code and use of PIGLET thermostat -- Workaround for ifort 'feature' leading to incorrectly ignored 1-4 interactions in classical MD - simulations. -- Gradients for MP2 in the unrestricted case -- Current output for EMD -- constant E/D simulations -- RMA based DBCSR -- Improved portability (xlf90) -- G0W0 and eigenvalue self-consistent GW -- Improved testing: the make target 'test' will now regtest the code -- Basic k-point functionality for GGA DFT -- Faster TRS4 for semi-empirical runs. -- Interface to the [PEXSI library](https://pexsi.org) -- [PLUMED](https://www.plumed.org) 2.0 interface -- Interface to ELPA2015 [ELPA](https://elpa.rzg.mpg.de/) -- Filtered Basis method -- More optimized CUDA kernels -- Coupling with the quantum transport code [OMEN](https://nano-tcad.ee.ethz.ch) -- Implicit Poisson solver, with dielectric, and different boundary conditions -- Rho mixing for LS SCF enabled -- Speedup for LRIGPW method -- Support for the [ASE](https://wiki.fysik.dtu.dk/ase/) Python toolkit. -- Updated [toolchain](https://github.com/cp2k/cp2k/tree/master/tools/toolchain) -- Saveguard against known issue with CUDA cufft 7.0 -- Polarized atomic orbitals -- REPEAT variant of the RESP atomic charge fitting method -- Streamlined error handling -- Support for Intel's [libxsmm](https://github.com/hfp/libxsmm/) -- Various bug fixes - -______________________________________________________________________ - -## 2.6 (December 22, 2014) - -- Allowing GPU acceleration for full matrix multiplies by using the DBCSR multiply routines -- RTP and EMD with Hartree-Fock exchange and ADMM NONE -- Improved FULL_SINGLE_INVERSE preconditioner and linear scaling PRECOND_SOLVER INVERSE_UPDATE for - large systems -- Self-consistent continuum solvation (SCCS) model -- K-points (partial implementation for some methods) -- Improved linear scaling routines. -- Improved RPA frequency integration methods. -- QUIP Manybody potential -- Optimization of LRI basis sets -- Full Fortran 2003 compliance -- Various bug-fixes, refactoring, and speed-ups -- Collection of production grade parameters (basis-sets, pseudo-potentials, etc.) -- File discovery mechanism (controllable via compile flag `-D__DATA_DIR` or environment variable - `$CP2K_DATA_DIR` ) -- New build-system, replaced makedepf90 with novel makedep.py -- Started splitting code into sub-directories (packages) with well defined dependencies among each - other -- Auto-tunning framework for DBCSR cuda-kernels and many readily optimized kernel-parameters -- QM/MM for DFTB -- LRIGPW -- Hirshfeld population analysis -- DM and Charge Constraint Projection based ADMM - -______________________________________________________________________ - -## 2.5 (February 26, 2014) - -- MP2 gradients and stress -- emacs plugin for input syntax highlighting (→ [CP2K Tools](https://www.cp2k.org/tools)) -- vim plugin for input syntax highlighting (→ [CP2K Tools](https://www.cp2k.org/tools)) -- Post-SCF linear response, including Raman -- Energy use framework for Cray -- RI-MP2 auxiliary basis optimization -- Global optimization of geometries -- SCP tight binding -- Relativistic corrections for atomic blocks -- CUDA enabled DBCSR -- Improved OMP parallelism -- Tree Monte Carlo: additional parallelism in MC -- ALMO: linear scaling for molecular systems -- Removed internal ELPA, using it as an external library instead -- Integrated molecular basis set optimization -- Langevin dynamics regions -- DCD dump option for an aligned cell (allows a reconstruction of scaled coordinates) -- and many bug fixes ... - -______________________________________________________________________ - -## 2.4 (June 13, 2013) - -- GPW-MP2 & RPA -- Adaptive QM/MM -- Non-local vDW functionals, PBEsol -- Integrated basis set optimisation -- Support for non-linear core corrected pseudos -- Additional linear scaling algorithms and properties -- Possibility of using image charges -- Periodic RESP charges -- PLUMED support -- ELPA eigensolver support -- libxc support -- Improved ifort/MKL support -- Process topology mapping for Cray Gemini - -## 2.3 (Sept 03, 2012) - -## 2.2 (Oct 23, 2011) - -## 2.1 (Oct 6, 2010) - -## 2.0 (Sep 8, 2009) diff --git a/docs/conf.py b/docs/conf.py index 55cf63b722..a053abb405 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -23,8 +23,6 @@ extensions = [ "sphinxcontrib.mermaid", ] -myst_heading_anchors = 3 - myst_enable_extensions = [ "attrs_inline", "dollarmath", @@ -46,8 +44,6 @@ html_theme = "sphinx_rtd_theme" html_static_path = ["_static"] html_favicon = "_static/favicon.png" html_copy_source = False -html_last_updated_fmt = "%a, %d %b %Y %H:%M:%S +0000" -html_last_updated_use_utc = True add_module_names = False @@ -70,9 +66,6 @@ html_theme_options = { redirects = { "getting-started/CMake": "build-from-source.html", "getting-started/spack": "build-with-spack.html", - "methods/optimization/geometry": "geometry_and_cell_opt.html", - "methods/properties/bandstructure_gw": "../electronic_structure/band/gw.html", - "methods/properties/resp_charges": "../electronic_structure/population/resp.html", } # EOF diff --git a/docs/development/code-formatting.md b/docs/development/code-formatting.md deleted file mode 100644 index 2cf295a7a1..0000000000 --- a/docs/development/code-formatting.md +++ /dev/null @@ -1,98 +0,0 @@ -# Code Formatting - -Uniform formatting of CP2K source code is enabled by a -[fprettify](https://github.com/fortran-lang/fprettify) that is an almost complete auto-formatter for -Fortran 90 source code. As a rule of thumb, developers should not worry about the format of their -code and just let prettify do its magic by running `./make_pretty.sh`. - -## Formatting conventions - -The following formatting conventions are automatically enforced by the `./make_pretty.sh` command: - -- Sorting and alignment of variable declarations and `USE` statements, removal of unused list - entries. -- Indentation with a relative width of 3 characters. -- Line continuations are aligned with the previous opening delimiter `(`, `[` or `(/` or with an - assignment operator `=` or `=>`. If none of the above is present, a default hanging indent of 3 - characters is applied. -- All operators are surrounded by exactly one whitespace character, except for arithmetic operators. -- Removal of extraneous whitespace and consecutive blank lines. -- Uppercase notation for all Fortran and OpenMP keywords. - -## Manual formatting - -The following formatting decisions are still manual and are never changed by prettify: - -- Positions of line breaks (except for variable declarations and `USE` statements). -- No indentation of subsequent `DO` / `IF` statements that are aligned with each other. There may be - cases where manual alignment is preferred over the automatic formatting conventions. The following - options for manual formatting are provided: -- No automatic realignment of line continuations that are prefixed with an `&`. -- No auto-formatting of lines to which a comment starting with `!&` is attached. -- No auto-formatting of code blocks enclosed between two comment lines starting with `!&<` and - `!&>`. - -## Examples - -A few examples to illustrate how to deal with cases where auto-formatting produces unsatisfying -results: - -- Reduce hanging indent by inserting linebreaks directly after assignment operator and opening - delimiter: - -``` -! No: -long_result_var_name = long_function_name(arg_1, arg_2, & - arg_3, arg_4, arg_5)+ & - foo -! Yes: -long_result_var_name = & - long_function_name( & - arg_1, arg_2, & - arg_3, arg_4, arg_5)+ & - foo -``` - -- Avoid linebreaks in deeply nested expressions: - -``` -! No: -bessj0 = (r1+y*(r2+y*(r3+y*(r4+y* & - (r5+y*r6)))))/(s1+y*(s2+y*(s3+y* & - (s4+y*(s5+y*s6))))) -! Yes: -bessj0 = (r1+y*(r2+y*(r3+y*(r4+y*(r5+y*r6)))))/ & - (s1+y*(s2+y*(s3+y*(s4+y*(s5+y*s6))))) -``` - -- Alignment by explicit bracketing: - -``` -! No: -foo = bar+foobar(x1, y1, z1)* & - foobar(x2, y2, z2)* & - foobar(x3, y3, z3) -! Yes: -foo = bar+(foobar(x1, y1, z1)* & - foobar(x2, y2, z2)* & - foobar(x3, y3, z3)) -``` - -- Special vertical alignment may require manual formatting: - -``` -! Auto-formatting: -align_me = [-1, 10, 0, & - 0, 1000, 0, & - 0, -1, 1] -! Manual alignment (!& disables whitespace formatting): -align_me = [-1, 10, 0, & !& - 0, 1000, 0, & !& - 0, -1, 1] !& -! Alternatively: -!&< -align_me = [-1, 10, 0, & - 0, 1000, 0, & - 0, -1, 1] -!&> -``` diff --git a/docs/development/code-structure.md b/docs/development/code-structure.md deleted file mode 100644 index 52b4be4553..0000000000 --- a/docs/development/code-structure.md +++ /dev/null @@ -1,75 +0,0 @@ -# Code Structure - -CP2K is a large, complex application which has many features, methods and algorithms implemented. -When looking at the code for the first time it can be very challenging to understand how it all -works, or even where to start looking! This page is intended for novice developers who have read and -understood the literature and wish to locate the relevant algorithms and data structures in the -code. - -## File Names - -Source files should have prefixes corresponding to their main functionalities. For example: - -- `qs_*` for Quickstep related source codes (Hamiltonian construction, integration, collocation, - energy minimisation and SCF cycle etc) -- `xc_*` for Exchange-Correlation functionals used by Quickstep -- `md_*` for Molecular Dynamics related source codes -- `mc_*` for Quantum Monte Carlo related source codes -- `fist_*` for FIST classical MD related source codes -- `input_*` for general input functions of CP2K -- `qmmm_*` for QM/MM related source codes -- `message_*` for MPI message passing related source codes -- `machine_*` for architecture dependent codes -- `admm_*` for auxilliary density matrix (ADMM) method related codes -- `ai_*` for integrals of the primitive cartesian Gaussians -- `atomic_*` for datatypes related to information on atoms in a simulation -- `atom_*` for atomic calculations - -These prefixes are not exclusive, nor are they always logical. There are exceptions in code naming -conventions, for example: - -- `realspace_grid_types.F` and `realspace_grid_cube.F` are both used in Quickstep, but do not have - the corresponding `qs_` prefix - -## Overall Structure - -- Extensive use of Fortran modules, and there are **no** global variables -- Major parts of the CP2K code are compiled into separate libraries, for example: - - `libcp2kmain`, `libcp2kbase`, `libcp2kdbcsrwrap`, `libcp2kfft` etc. - -## Structure of Quickstep - -Quickstep part of the CP2K code calculates the ab initio self-consistent Kohn-Sham energy and the -associated forces of a periodic system. The calculation involves - -- Construction of the Kohn-Sham energy functional and Hamiltonian, which involves: - - Mapping of operators represented as matrices in Gaussian basis onto the real space (RS) - multi-grids (collocation). This is required for the computation of the Hartree potential, which - is calculated in the planewave basis, and the exchange-correlation energy density functional - - Mapping of functions defined on the RS grids into matrix elements represented in the Gaussian - basis (integration) - - Fast Fourier Transform that maps functions defined on each level of the RS multi-grid into the - corresponding planewave coefficients; and its reverse operation -- Dense and Sparse linear algebra operations, e.g. matrix multiplications -- Minimisation of the Kohn-Sham energy with respect to the electronic density matrix (using matrix - operations) -- Self-consistent cycle for the electronic charge density - -Most of the computational time is spent on: - -- Collocation -- Integration -- Linear algebraic operations -- Fast Fourier Transforms - -## Data Structure of Key Variables - -This subsection is on the modules containing the definition of the key data used in Quickstep -calculations - -- Electronic density and its derivatives, in various representations: sparse matrix in Gaussian - basis, function on RS multi-grid, and as planewave coefficients etc. All density data is contained - in a single container derived type. - - Module: `qs_rho_types` - - File: `qs_rho_types.F` - - Container type: `qs_rho_type` diff --git a/docs/development/coding-conventions.md b/docs/development/coding-conventions.md deleted file mode 100644 index 296f0196ca..0000000000 --- a/docs/development/coding-conventions.md +++ /dev/null @@ -1,167 +0,0 @@ -# Coding Conventions - -Conventions which are easily testible by reading the source files, are tested in -`tools/precommit/check_file_properties.py` as a part of `./make_pretty.sh` and -`tools/precommit/precommit.py`. Checks needing to run the compiler are tested in -`tools/conventions/test_conventions.sh`. - -## Stick to the standard - -- Code enabled by default should be standard Fortran 2008 [-std=f2008] and C2011 [-std=c11]. -- OpenMP code should follow version 3.X of the standard. -- MPI should should follow version 3 of the standard. -- Extended functionality should match [POSIX](https://en.wikipedia.org/wiki/POSIX). - -## Write explicit code - -- Every `USE`-statement should have an `ONLY:`-clause, which lists the imported symbols - [-Wuse-without-only]. -- Every `OMP PARALLEL`-region should declare `default(none)`. -- Every static variable should be marked with the `SAVE` attribute. -- Every Fortran module should contain the line `IMPLICIT NONE` [-fimplicit-none]. -- Every conversion that might change value should be explicit [-Wconversion]. Rationale: - - INTEGER i=4.9999, i.e. i=INT(4.9999) implies i==4. Use NINT(4.9999) as appropriate. - - `natom*natom`, `nrow_global*ncol_global` overflows INT(KIND=4) for large simulations. - - always use REAL() with KIND parameter, i.e. r = REAL(i, KIND=dp). - - avoid FLOAT() in favour of REAL(, KIND=dp). - - the global number of grid points (pw_grid_type%ngpts,ngpts_cut) overflows INT(KIND=4) for large - simulations. -- Every derived type needs a default initializer. This means that each of its non-allocatable - component needs a default value. This prevents errors from accessing uninitialized and thus - non-sensical data. - - For Fortran-provided types, set them to a suitable default. - - Non-default kinds (especially in the context of `ISO_C_BINDING`) need to make the kind explicit - by using `_`. - - `POINTER`s are usually initialized to the `NULL()`-vector. - - Derived type-components are initialized to the default type. - - If a derived type provided by an external library does not implement a default initializer, ask - the library developers to implement it (or suggest a fix directly) and temporarily do not - initialize the respective components on the CP2K-side. You will need to add an exception in - `tools/conventions/conventions.supp`. - - `TYPE(C_PTR)` and `TYPE(C_FUN_PTR)` of the `ISO_C_BINDING` are initialized to `C_NULL_PTR`. - - Example: - -``` - TYPE :: my_derived_type - INTEGER :: my_integer = 0 - REAL(KIND=dp) :: my_real = 0.0_dp - CHARACTER(LEN=42) :: my_char = "" - CHARACTER(LEN=21), DIMENSION(:), POINTER :: my_char_pointer => NULL() - ! No initializer necessary - COMPLEX(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: my_complex_allocatable - ! ISO_C_BINDING - LOGICAL(C_BOOL) :: my_c_bool = .FALSE._C_BOOL - TYPE(C_PTR) :: my_c_ptr = C_NULL_PTR - ! Call the default initializer of a previously defined tpe - TYPE(my_previously_defined_type) :: my_type = my_previously_defined_type() - ! No default implemented - TYPE(library_type) :: lib_type - END TYPE my_derived_type -``` - -```{note} - Especially GCC may raise false positives with allocatable components. These can be often ignored. -``` - -## Don't use poorly designed language features - -- Do not use the `GOTO`-statement. See also [this](http://xkcd.com/292/) and - [this](https://doi.org/10.1145/362929.362947) -- Do not use left-hand-side (lhs) reallocations of allocatables [-Wrealloc-lhs]. See - [here](https://github.com/cp2k/cp2k/issues/726) why. -- Do not use `FORALL` constructs. See [here](https://gcc.gnu.org/ml/fortran/2012-04/msg00025.html) - why. -- Do not use `OMP THREADPRIVATE` variables. -- Do not query the `STAT` from a `DEALLOCATE`, the Fortran runtime takes care. -- Do not use `RANDOM_NUMBER()`, it's not consistent across different compilers. - -## Fight spaghetti code - -There are two measures of defense against -[spaghetti code](https://en.wikipedia.org/wiki/Spaghetti_code): - -- Decoupling on the module and package level: - - Every module should depend on as few other modules as possible. - - Every package should depend on as few other packages as possible. -- [Information hiding](https://en.wikipedia.org/wiki/Information_hiding), also known as - encapsulation. - - External libraries should be wrapped within a single module or package. - - Every module should hide its content by containing the line `PRIVATE` and only few public - symbols. - - Every package should hide its content by providing only a small public API through a single - module. -- Each external library should be accesses using a wrapper module. - - The wrapper module should - -## Use existing infrastructure - -Always prefer -[built-in (intrinsic) functions](https://gcc.gnu.org/onlinedocs/gcc-9.5.0/gfortran/Intrinsic-Procedures.html) -instead of hand-coded routines since they usually include extra numerical checks to avoid -intermediate under- or overflow while still performing optimally. Examples: - -- `NORM2(x)` instead of `SQRT(x(1)**2 + x(2)**2 + x(3)**2)` -- `DOT_PRODUCT(x, x)` instead of `x(1)**2 + x(2)**2 + x(3)**2` -- `DOT_PRODUCT(x, y)` instead of `x(1)*y(1) + x(2)*y(2) + x(3)*y(3)` - -For many common operations there exist wrappers in CP2K to prevent usage errors and to allow for -central redirections, i.e. avoid to use direct calls to external libraries in CP2K - -- Use the routines from `cp_files.F` instead of calling `OPEN` and `CLOSE` directly. -- Use the routines from the full-matrix `fm`-package instead of calling BLAS or Scalapack directly. - Distributed matrix-matrix multiplications using full matrices from the `fm`-packe use the - `parallel_gemm_api` module instead, large local matrix-matrix multiplications using local matrices - use the `local_gemm_api` package instead. -- Use the routines from `message_passing.F` instead of calling MPI directly. Most of the routines - are bound to a communicator, for instance a call to MPI_Sendrecv from communicator `comm` is - performed by calling - `CALL comm%sendrecv(sendbuffer, send_process, recvbuffer, recv_process, tag)`. -- Use the routines from `fft_lib.F` instead of calling FFT (any library) directly. -- Use the routines from `machine.F` to access architecture depended things like e.g. the working - directory. -- Don't use `UNIT=*` in `WRITE` or `PRINT` statements. Instead request a unit from the logger: - `iw=cp_logger_get_default_unit_nr()` and write only if you actually received a unit: - `IF(iw>0) WRITE (UNIT=iw, ,,,)`. -- If you need to `WRITE`, `PRINT` or `READ` to or from a special unit (standard input, standard - output, standard error), use `default_input_unit`, `default_output_unit` from the `machine` module - or `error_unit` from `ISO_FORTRAN_ENV`. Beware that the respective output is not written to the - standard output file opened by CP2K. -- Use [CP2K's error-handling](error-handling), instead of the `STOP` statement. - -## Remove dead code - -- Every line of code has to be compiled and maintained. Hence, unused variables and code poses an - unnecessary burden and should be removed \[-Wunused-variable -Wunused-but-set-variable - -Wunused-dummy-argument\]. -- Sometimes it is beneficial to keep debugging code around nevertheless. Such code should be put - into a `IF(debug_this_module)`-block, with a parameter set to `.FALSE.`. This way the code will - stay up-to-date and easily callable. Do not hide dead code as a comment; the compiler has no - chance to check the validity of this code. - -## Format and document code - -- Each file should start with the official CP2K header. Some low-level packages make use of a - different license. -- Each `.F` file should contain either a `PROGRAM` or a single `MODULE`, whose name matches the - filename. -- Each module and routine should be annotated with Doxygen documentation (see below). -- Each preprocessor flag should start with two underscores and be documented in the `INSTALL`-file - and added to the cp2k_flags function (cp2k_info.F). -- The code should be formatted with the prettify tool by running `./make_pretty.sh`. - -## Write tests - -- Every feature should be tested, with the goal of complete - [code coverage](http://www.cp2k.org/static/coverage/). -- If combinations of features are relevant, prepare additional tests for them. - -## Doxygen documentation - -- Every `FUNCTION` and `SUBROUTINE` should be preceded by a valid doxygen block. -- The following keywords are required: `\brief`, `\param` (for each parameter), `\retval` (for - functions). -- The following keywords are optional: `\note`, `\par`, `\date`, `\author`. -- Run `./tools/precommit/precommit.py --allow-modifications ` before committing modified - Fortran sources. It runs Doxify before applying the Fortran formatter. To update Doxygen blocks - only, run `./tools/doxify/doxify.sh `. -- See our [doxygen pages](http://doxygen.cp2k.org/files.html) for the result. diff --git a/docs/development/dependencies.md b/docs/development/dependencies.md deleted file mode 100644 index 3e5a254606..0000000000 --- a/docs/development/dependencies.md +++ /dev/null @@ -1,36 +0,0 @@ -# Dependency management - -CP2K meanwhile relies on a variety of libaries for additional features or improved performance on a -large variety of architectures. Because each new dependency increases the maintenance costs, we -provide some hints on the different aspects to consider. - -## Wrapper module - -Each external library is expected to be accessed from a wrapper module. This module encapsulates the -new functionality and is expected to write workarounds which are called if the library is not -included. Introduce a new preprocessor flag of the kind `__` (with the library name -being captialized) and -[apply conditional compilation and mark unused dummy arguments depending on presence or absence of the library](preprocessing.md). - -## cp2k_info.F - -This files compiles all infos on the executable including the linked libraries. Add an additional -flag (usually the library name in lower case) similarly to the other features conditionally compiled -if the corresponding preprocesser flag `__` is defined. This flag is later used for -regtesting. - -## Regtesting - -Add a new test directory with tests to check the correctness of the new library. All regtest -directories containing tests requiring the new library should ask for the presence of the flag -introduced in the `cp2k_info.F` file. - -## Build system - -Add a new feature flag for CMake and extend -[CMakefiles.txt](https://github.com/cp2k/cp2k/blob/master/CMakeLists.txt) accordingly. Add a -suitable `Find.cmake` file in [](https://github.com/cp2k/cp2k/tree/master/cmake/modules). -At first, a new dependency is only pulled in if requested explicitly (opt-in). After more testing, -we will turn it on by default if CP2K is to be built with all dependency. If the library is -available on Spack, you may add it to the -[spack recipe](https://github.com/cp2k/cp2k/blob/master/tools/spack/cp2k_deps_p.yaml). diff --git a/docs/development/error-handling.md b/docs/development/error-handling.md deleted file mode 100644 index 4f79bb3794..0000000000 --- a/docs/development/error-handling.md +++ /dev/null @@ -1,72 +0,0 @@ -# Error Handling - -In CP2K there exist three convenient macros for error handling. They are defined in -`src/base/base_uses.f90`, and are therefore always available. However, these macros can only be used -for **short messages** (approximately less than 7 words), because of Fortran's line length -limitation. - -``` - CPWARN("A short warning message") - CPABORT("A short error message") - CPASSERT(2 > 1) ! For sanity checks only, not for user errors. -``` - -For longer messages one can use these two routines: - -``` - CALL cp_warn(__LOCATION__,"A long warning message "//& - "which can span multiple lines and contains "//& - "some valuable advice for the user.") - - CALL cp_abort(__LOCATION__,"A long error message "//& - "with even more valuable advice.") -``` - -```{note} -Messages from `CPWARN` and `cp_warn` are only printed on the first MPI-rank. -Warnings issued on other ranks are ignored. -``` - -## Cheat Sheet - -If you want to... - -- print a **short warning** message, then you should use: `CPWARN("your short message")` -- print a **longer warning** message, then you should use: - -``` - CALL cp_warn(__LOCATION__,"your lengthy message, "//& - "which can even span multiple lines") -``` - -- **stop** the program with a **short** error message, then you should use: - `CPABORT("your short message")` -- **stop** the program with a **longer** error message, then you should use: - -``` - CALL cp_abort(__LOCATION__,"your lengthy message, "//& - "which can even span multiple lines") -``` - -- have a **simple assertion** without a custom error message, then you should use: - `CPASSERT(your_logical_expression)` -- have a **simple assertion** with a **short** error message, then you should use: - -``` -IF(.NOT.your_logical_expression) CPABORT("your short message") -``` - -- have a **complex assertion** with a **short** error message, then you should use: - -``` - IF(.NOT.your_super_complicated_logical_expression_that_takes_alot_of_space)& - CPABORT("your short message") -``` - -- have a **lengthy assertion** with a **longer** error message, then you should use: - -``` - IF(.NOT.your_super_long_logical_expression_that_takes_alot_of_space)& - CALL cp_abort(__LOCATION__,"your lengthy message"//& - "which again can even span multiple lines") -``` diff --git a/docs/development/onboarding.md b/docs/development/onboarding.md deleted file mode 100644 index f2441b1790..0000000000 --- a/docs/development/onboarding.md +++ /dev/null @@ -1,93 +0,0 @@ -# Onboarding - -CP2K invites the community to contribute to its development! Documentation improvements, bug fixes, -performance enhancements, portability issues, new features, new methods ... you are encouraged to -contribute so that the community as a whole can benefit. - -CP2K is a large project, there is no way to study the full code, and start when that is done! Start -working on small patches first, that are easy to code, to test and to integrate. Small patches are -easier to review and thus will be more quickly merged to the Git master branch. As experience with -the code grows, tackling larger projects becomes realistic. Developers who contribute regularly can -join the [developers team](https://github.com/orgs/cp2k/teams/cp2k-developers) on Github. - -## Prepare the patch - -- Fork the CP2K Repository on GitHub via "Fork" on https://github.com/cp2k/cp2k - - Even as a member of the development team you will not be able to push directly to the `master` - branch of the https://github.com/cp2k/cp2k repository. This is by intention and we would like to - ask you to send changes as Pull Requests instead. -- On your machine, clone the repository via - `git clone --recursive https://github.com/YOURNAME/cp2k.git` -- Change into the created cp2k directory: `cd cp2k` -- Start working in a new branch: `git checkout -b my-new-feature` -- Make your changes to the code -- Add new and changed files: `git add ...` -- Commit the changes: `git commit` - - Please follow the [guidelines](https://github.com/cp2k/cp2k/wiki/Contribution-Guidelines) -- Do the first push to your fork, give the remote branch the same name as the local one: - `git push -u origin my-new-feature` -- Do some more work, then repeat point 6. and 7. -- Push your new changes to the remote repository via `git push` (note: the - `-u origin my-new-feature` does not have to be repeated) -- Use the GitHub interface at https://github.com/YOURNAME/cp2k to create a pull-request - -## Update your copy of the master/rebase your patch - -- To update the 'master' of your fork to the same state as the 'master' of the CP2K repository: - - tell your local git repository once about the remote: - `git remote add upstream https://github.com/cp2k/cp2k.git` - - make sure you are on the right branch: `git checkout master` - - `git rebase` your current branch on top of the cp2k/cp2k master: - `git pull --rebase upstream master` -- To update a branch with patches onto the updated master branch: - - `git checkout my-new-feature` - - `git rebase master`, this may generate rebase/merge-conflicts you should resolve now. If you got - lost, you can always use `git rebase --abort` (with Git 1.8 and newer) to revert the attempted - rebase - - after a rebase of a branch with commits which was already pushed to a remote, you have to - force-push: `git push --force` - -## Submit the patch - -Following these guidelines will avoid common mistakes and make it easier to integrate patches. It -usually takes less than one hour: - -- `./make_pretty.sh` to auto-format the code (variables). -- Compile the code (see [](../getting-started/build-from-source) or - [](../getting-started/build-with-spack)). -- Prepare and add testcases suitable for regtesting the code (i.e. that run quickly through all new - code paths) -- Run these testcases by hand. Be sure to use bounds checking, and valgrind to check for undefined - variables or memory leaks (see debug page) -- Run the full regression testing suite, be sure the new testcases run correctly, and no other tests - are incorrectly affected. -- pay attention to: - - Are new files, including tests, visible ? Use `git add` as needed. - - Are new test directories registered in `tests/TEST_DIRS`? - - Are only the intended files and code modified ? Use `git revert` as needed - - Does the code contain stray write statements or debug info ? - - Is all new code sufficiently documented and explained ? - - Are the input keywords clearly described ? - - Are proper citations added to the bibliography ? -- If any of the above steps required changes to the code, go back to the first step, otherwise go to - the next step. -- Go to https://github.com/YOURNAME/cp2k, GitHub will usually notify you directly that you have a - branch from which you could create a Pull Request (PR) and since it is a fork of another - repository, it will suggest to make the PR against that original repository (for instance the CP2K - master branch) - - You can check the status of your PR at - [https://github.com/cp2k/cp2k/pulls](https://github.com/cp2k/cp2k/pulls) - - We use `git rebase` to keep the - [Git history linear](https://github.com/cp2k/cp2k/wiki/CP2K-CI#git-history), meaning that in - your final Pull Request there can't be any merge commits -- The PR will trigger the - [CP2K Continuous Integration (CI) system](https://github.com/cp2k/cp2k/wiki/CP2K-CI) to check - conventions, compatibility, and correctness - - In the case of success, the PR will be merged by one of the CP2K administrators - - In the case of error, please check what's wrong in the CI logs, fix it in your branch, and - commit/push again. The CI will automatically rerun on the new version of the code (no need to - close the PR, it will be automatically updated!). Repeat until the CI runs fine. - - The administrators may start additional tests if necessary. -- You will be notified if any of the tests on our [Dashboard](https://dashboard.cp2k.org/index.html) - breaks. Submit a new PR to fix a bug found revealed by the dashboard caused by your PR. Ask the - admin team for help if necessary. diff --git a/docs/development/preprocessing.md b/docs/development/preprocessing.md deleted file mode 100644 index ed3c5c9c0f..0000000000 --- a/docs/development/preprocessing.md +++ /dev/null @@ -1,61 +0,0 @@ -# Preprocessing - -CP2K uses preprocessing to either write code automatically, error handling, conditional compilation -or prevention of issues with compilers. CP2K employs two different preprocessors: the traditional -C-Preprocessor and [Fypp](https://github.com/aradi/fypp). - -## Conditional compilation - -CP2K requires a separate wrapper module for every of its external dependencies. To prevent linking -and compilation errors, we need to remove the respective code if CP2K is compiled without support -for this dependency and introduce dummy code and `CPABORT`s to inform the user that a feature is not -available. This is commonly achieved using the C-preprocessor. - -```{note} -This feature should not be used outside of wrapper modules to prevent fragmentation and improve maintainability. -``` - -## Error handling - -See the [error handling](error-handling.md). - -## Prevention of compiler issues - -Compilers, like every sufficiently large piece of software, are prone to bugs, may miss features, -throw unwanted warnings/errors or have better support for performance-related extensions. We use the -C-preprocessor to circumvent them. - -- Unused dummy arguments: Unused dummy arguments introduce unwanted overhead. That is why CP2K asks - the compilers to emit warnings if such a dummy argument is found. Because the (some) dummy - arguments of procedures in library wrappers are unused, we wrap them as `MARK_USED(argument)` with - the `MARK_USED`-macro defined in - [base_uses.F90](https://github.com/cp2k/cp2k/blob/master/src/base/base_uses.f90) to prevent the - compiler from emitting warnings. - -```{note} -This trick does not work in the rare case of assumed-size arguments where we need the explicit `IF (.FALSE.) THEN; DO; IF (ABS(array(1)) > ABS(array(1))) EXIT; END DO; END IF` instead. -``` - -- Missing features or compiler bugs: Because CP2K needs to support a large variety of compilers and - compiler versions, we may need to circumvent missing features or bugs of earlier versions. It is - not uncommon to find them after merging a Pull Request with our extensive test suite on the - Dashboard. Their fix depends on the use case. Currently relevant issues are (with macros defined - in [base_uses.F90](https://github.com/cp2k/cp2k/blob/master/src/base/base_uses.f90)) - - default initializers of derived types with `ALLOCATABLE` components: Check the value of - `FTN_NO_DEFAULT_INIT`. If it is true, call the initializer by explicitly setting all - `ALLOCATABLE` components to `NULL()` (see for instance - [here](https://github.com/cp2k/cp2k/blob/master/src/mp2_types.F)), otherwise, use the ordinary - default initializer. - - OOP features in OpenMP regions: Instead of `DEFAULT(NONE)` at the start of a `PARALLEL` region, - use `DEFAULT(OMP_DEFAULT_NONE_WITH_OOP)`. -- Support for performance-related features. - -## Code generation - -This is in principal possible with both preprocessors but CP2K relies on the capabilities of Fypp. -The reason is that Fypp allows the use of Python expression to precompute expressions which may also -used for a more refined preprocessing in contrast to the C-Preprocessor. Another reason is that Fypp -automatically splits lines which the C-Preprocessor does not. This feature is currently used in two -places: In the `xc`-module, we use it to write the code to calculate the up to 45 different but -structurally similar terms of the second-order XC kernel. In the `eri_mme` package, we use it to -unroll the loops of the necessary kernels and the easiest combinations of parameters. diff --git a/docs/development/print-keys.md b/docs/development/print-keys.md deleted file mode 100644 index 545887995b..0000000000 --- a/docs/development/print-keys.md +++ /dev/null @@ -1,44 +0,0 @@ -# Printkeys - -When writing output in cp2k, to the screen or a file, one should use a printkey. - -A printkey allows the user to control the output such as turning if off, redirecting it to a -different file, or outputting it after a certain number of iteration. - -To each printkey belongs an input-section, which is always structured in a similar way. For example, -the printkey used to write trajectories is controlled by -[this input section](#CP2K_INPUT.MOTION.PRINT.TRAJECTORY). - -## Creating a Printkey Input-section - -``` - USE cp_output_handling, ONLY: cp_print_key_section_create - !... - CALL section_create(subsection,name="print",& - description="Controls the printing properties during an MD run",& - n_keywords=0, n_subsections=1, repeats=.TRUE., required=.FALSE.,error=error) - CALL cp_print_key_section_create(print_key,"TRAJECTORY",& - description="Controls the output of the trajectory",& - print_level=low_print_level, common_iter_levels=1,& - filename="",unit_str="angstrom",error=error) - CALL section_add_subsection(subsection,print_key,error=error) - CALL section_release(print_key,error=error) - !... -``` - -## Using a Printkey for output - -``` - USE cp_output_handling, ONLY: cp_print_key_finished_output,& - cp_print_key_unit_nr - !... - TYPE(cp_logger_type), POINTER :: logger - INTEGER :: traj_unit - !... - logger => cp_error_get_logger(error) - traj_unit = cp_print_key_unit_nr(logger,root_section,"MOTION%PRINT%TRAJECTORY",error=error) - IF (traj_unit > 0) THEN - WRITE(traj_unit, *) "here goes the output" - ENDIF - CALL cp_print_key_finished_output(traj_unit,logger,root_section,"MOTION%PRINT%TRAJECTORY",error=error) -``` diff --git a/docs/development/regtesting.md b/docs/development/regtesting.md deleted file mode 100644 index 10e060cc65..0000000000 --- a/docs/development/regtesting.md +++ /dev/null @@ -1,326 +0,0 @@ -# Regression Testing - -CP2K comes with a large collection of test inputs in `tests/`. They serve both as examples of how to -use CP2K features and as regression tests for changes to the code. Running the relevant tests before -and after a modification reduces the risk of introducing unintended regressions. Users are also -strongly encouraged to run at least a representative test set before relying on a self-built CP2K -binary for production calculations. - -## Dashboard - -A number of regression-test configurations are run automatically by members of the CP2K community. -Their results are collected on the [CP2K Dashboard](https://dashboard.cp2k.org). If a dashboard -failure is associated with a change, it should be investigated before that change is merged. The -corresponding logs and configuration information can also be useful when reproducing a failure on a -similar system. - -## Code Coverage - -We aim for the regression suite to exercise as much of CP2K as practical. Regular -[coverage reports](https://www.cp2k.org/static/coverage/) help identify poorly tested paths. When -adding functionality, please add a focused test where possible; improving coverage is a useful -contribution in its own right. - -## How does it work? - -The regression suite is run by -[`tests/do_regtest.py`](https://github.com/cp2k/cp2k/blob/master/tests/do_regtest.py). The driver: - -- runs the standalone unit-test executables listed in `tests/UNIT_TESTS`; -- runs the input-based tests listed through `tests/TEST_DIRS` and their `TEST_FILES.toml` files; -- compares selected output values with validated references; and -- prints a summary and writes detailed failures to `error_summary` in the test work directory. - -The driver reads the CP2K feature flags from `cp2k. --version`, so test directories whose -requirements are not met by the executable are skipped automatically. - -## Running the regtests - -### Step 0: Build the executable - -Build CP2K first; see [Building from Source](../getting-started/build-from-source.md) or -[Building with Spack](../getting-started/build-with-spack.md). A full run requires the selected -`cp2k.` executable and the corresponding `*_unittest.` executables in the same -binary directory. For example, the `psmp` variant normally uses a CMake build directory containing -`build/bin/cp2k.psmp` and the `*.psmp` unit-test executables. - -### Step 1: Preparation - -- Use a CP2K source checkout that matches the binaries being tested. The checkout provides - `tests/do_regtest.py`, the test inputs and references, and the default `data/` directory. -- Choose a work base directory outside the source tree, for example `$HOME/cp2k-regtesting`. The - driver creates a timestamped `TEST-YYYY-MM-DD_HH-MM-SS` directory below it for each run. -- Decide how many MPI ranks and OpenMP threads one individual test should use, and how many CPU - tasks are available to run several tests concurrently. - -```{important} -The driver copies the `tests/` tree into its work directory. The work base directory must not be -inside the source tree's `tests/` directory. Testing a binary against a substantially different -source revision can also make numerical differences difficult to interpret. -``` - -### Step 2: Running - -The current interface is: - -```text -./tests/do_regtest.py [options] -``` - -`` is the directory containing the executables. `` is their suffix, such as -`psmp`, `ssmp`, `pdbg`, or `sdbg`. Thus, for ` = ./build/bin` and ` = psmp`, -the driver runs `./build/bin/cp2k.psmp` and the matching unit-test executables. - -A typical local MPI/OpenMP run is: - -```bash -./tests/do_regtest.py \ - --mpiranks 2 \ - --ompthreads 2 \ - --maxtasks 8 \ - --workbasedir "$HOME/cp2k-regtesting" \ - ./build/bin psmp -``` - -The available options are: - -```text -usage: do_regtest.py [-h] [--mpiranks MPIRANKS] [--ompthreads OMPTHREADS] - [--maxtasks MAXTASKS] [--num_gpus NUM_GPUS] - [--timeout TIMEOUT] [--maxerrors MAXERRORS] - [--mpiexec MPIEXEC] [--smoketest] [--valgrind] - [--keepalive] [--flagslow] [--debug] - [--restrictdir RESTRICTDIR] [--skipdir SKIPDIR] - [--workbasedir WORKBASEDIR] [--cp2kdatadir CP2KDATADIR] - [--skip_unittests] [--skip_regtests] - binary_dir version -``` - -`--mpiranks` specifies the number of MPI ranks used by **each individual test**, not the number of -ranks allocated to the whole run. `--ompthreads` specifies the number of OpenMP threads per rank. -For serial variants (`ssmp` and `sdbg`), the driver uses one MPI rank regardless of `--mpiranks`. - -`--maxtasks` is the total CPU-task budget available to the driver. It limits the number of test -batches that can run concurrently; approximately - -```text -floor(maxtasks / (mpiranks * ompthreads)) -``` - -batches can run at the same time, with at least one worker. Set it to the CPU capacity actually -available to the test run. - -Other commonly useful options are: - -- `--smoketest`: run only the first regression input in each selected directory, for a quick broad - check; -- `--restrictdir REGEX` and `--skipdir REGEX`: include or exclude test directories by regular - expression; either option may be repeated; -- `--skip_unittests` or `--skip_regtests`: deliberately omit one part of the suite; -- `--timeout SECONDS` and `--maxerrors N`: limit the duration of individual tests and the number of - errors before aborting; -- `--mpiexec 'COMMAND ... {N} ...'`: use a site-specific MPI launcher, where `{N}` is replaced by - the value of `--mpiranks`; -- `--keepalive`: reuse a persistent `cp2k --shell` process for supported directories to reduce - startup overhead; -- `--valgrind`: run executables under Valgrind memcheck, usually together with `--keepalive`; -- `--flagslow`: identify unusually slow tests; and -- `--cp2kdatadir DIR`: use a CP2K data directory other than the source tree's `data/` directory. - -For the complete option list of the checked-out version, run: - -```bash -./tests/do_regtest.py --help -``` - -For example, to check only the `QS/regtest-*` directories: - -```bash -./tests/do_regtest.py \ - --restrictdir 'QS/regtest-.*' \ - --workbasedir "$HOME/cp2k-regtesting" \ - ./build/bin psmp -``` - -### Step 3: Interpretation - -The driver prints the work directory for every completed test batch and writes detailed error -messages to `error_summary`. A test result can be one of the following: - -- **`OK`**: The executable completed and all requested comparisons passed. The execution time is - also shown. -- **`RUNTIME FAIL`**: The CP2K or unit-test executable stopped unexpectedly or returned a nonzero - status. -- **`WRONG RESULT`**: The calculation completed, but at least one compared quantity differs from its - reference. -- **`TIMED OUT`**: The test exceeded the configured `--timeout`. -- **`HUGE OUTPUT`**: The test produced more than 2 MiB of output. -- **`N/A`**: The selected matcher determined that the comparison is not applicable. - -`RUNTIME FAIL` and `WRONG RESULT` generally require investigation. A wrong result does not by itself -justify changing the reference: first determine whether it is an intended and scientifically valid -effect of the change, a platform-dependent numerical difference, or a regression. Because the suite -compares against known references, running the relevant tests both before and after a change is -particularly informative. - -## Adding Tests - -The test suite is controlled by files in the -[`tests`](https://github.com/cp2k/cp2k/tree/master/tests) directory: - -- `TEST_DIRS` lists the regression-test directories. A line can also contain conditions on the CP2K - feature flags or on the number of MPI ranks, so that a directory is run only when it is - applicable. -- `UNIT_TESTS` lists standalone unit-test executables run by the driver. -- `TEST_FILES.toml` exists in each regression-test directory. Its entries associate a CP2K input - file with zero or more matcher specifications. An input is executed only once even when several - quantities are checked. -- `matchers.py` implements the available matchers. A matcher specification normally names the - matcher and gives its reference value and tolerance; it may also select a generated output file. - -To add a regression test, place a focused input in an appropriate directory (or create a new one), -record the quantities to be checked in `TEST_FILES.toml`, and ensure that the directory is listed in -`TEST_DIRS`. Adding a short comment about what a test covers can make later failures much easier to -diagnose. - -```{note} -Only directories listed in `TEST_DIRS` are considered by the driver. If a new test directory is not -listed there, the test will never be run and cannot detect later regressions. -``` - -When changing a reference value or tolerance, explain why in the corresponding pull request. -Tolerances should allow expected numerical variation without hiding meaningful regressions. - -## Run with sbatch - -### What you need - -- an `sbatch` script or an existing Slurm allocation; -- a CP2K source tree containing `tests/do_regtest.py`, `tests/`, and `data/`; and -- a compatible binary directory containing the selected CP2K executables. - -### Instructions - -The driver runs the tests directory by directory and limits concurrent work according to -`--maxtasks`. Within a Slurm allocation, each individual MPI test is normally launched through -`srun`; if the requested resources are not immediately free, Slurm waits until they become -available. Consequently, a larger allocation can execute more test batches concurrently. - -`SLURM_NTASKS` is the total number of MPI tasks in the allocation. It should **not** normally be -passed to `--mpiranks`, because that would make every individual test use the entire allocation. -Instead, choose a modest number of ranks for one test, for example two, and use the allocation size -to set `--maxtasks`. When OpenMP threads are used, the CPU-task budget is usually -`SLURM_NTASKS * SLURM_CPUS_PER_TASK`. - -Append the following to an `sbatch` script and adapt `CP2K_BASE_DIR`, `CP2K_BINARY_DIR`, and the -chosen CP2K variant: - -```bash -CP2K_BASE_DIR="/PATH/TO/YOUR/CP2K/SOURCE/TREE" -CP2K_BINARY_DIR="${CP2K_BASE_DIR}/build/bin" -CP2K_TEST_DIR="${SCRATCH}/cp2k_regtesting" -CP2K_VERSION="psmp" - -# Resources for one individual test. Do not set this to ${SLURM_NTASKS} -# unless deliberately testing one calculation across the whole allocation. -NTASKS_SINGLE_TEST=2 -OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK:-1}" -MAXTASKS="$((SLURM_NTASKS * OMP_NUM_THREADS))" - -mkdir -p "${CP2K_TEST_DIR}" -cd "${CP2K_BASE_DIR}" - -./tests/do_regtest.py \ - --mpiranks "${NTASKS_SINGLE_TEST}" \ - --ompthreads "${OMP_NUM_THREADS}" \ - --maxtasks "${MAXTASKS}" \ - --mpiexec "srun --nodes=1 --ntasks={N} --cpus-per-task=${OMP_NUM_THREADS} --cpu-bind=cores" \ - --workbasedir "${CP2K_TEST_DIR}" \ - "${CP2K_BINARY_DIR}" "${CP2K_VERSION}" \ - |& tee "${CP2K_TEST_DIR}/${CP2K_VERSION}.log" - -# To write only to the log file rather than both the Slurm output and the log, -# replace '|& tee ...' with '>& ...'. -``` - -The `--nodes=1` setting keeps each two-rank test on a single node. To test communication across -nodes, choose a suitable larger value of `NTASKS_SINGLE_TEST` and provide a site-specific `srun` -template, for example with `--nodes`, `--ntasks-per-node`, and the required MPI plugin or placement -options. - -A complete generic batch-script template is: - -```bash -#!/bin/bash -l -#SBATCH --time=01:00:00 -#SBATCH --nodes=4 -#SBATCH --ntasks-per-node=64 -#SBATCH --cpus-per-task=2 - -set -o errexit -set -o nounset -set -o pipefail - -export OMP_NUM_THREADS="${SLURM_CPUS_PER_TASK}" -export OMP_PROC_BIND=close -export OMP_PLACES=cores - -# Load the compiler, MPI implementation, and libraries used to build CP2K here. -# module load ... - -CP2K_BASE_DIR="/PATH/TO/YOUR/CP2K/SOURCE/TREE" -CP2K_BINARY_DIR="${CP2K_BASE_DIR}/build/bin" -CP2K_TEST_DIR="${SCRATCH}/cp2k_regtesting" -CP2K_VERSION="psmp" -NTASKS_SINGLE_TEST=2 -MAXTASKS="$((SLURM_NTASKS * SLURM_CPUS_PER_TASK))" - -mkdir -p "${CP2K_TEST_DIR}" -cd "${CP2K_BASE_DIR}" - -./tests/do_regtest.py \ - --mpiranks "${NTASKS_SINGLE_TEST}" \ - --ompthreads "${OMP_NUM_THREADS}" \ - --maxtasks "${MAXTASKS}" \ - --mpiexec "srun --nodes=1 --ntasks={N} --cpus-per-task=${OMP_NUM_THREADS} --cpu-bind=cores" \ - --workbasedir "${CP2K_TEST_DIR}" \ - "${CP2K_BINARY_DIR}" "${CP2K_VERSION}" \ - |& tee "${CP2K_TEST_DIR}/${CP2K_VERSION}.log" -``` - -## Minimal directory setup - -The regression driver must be run from a CP2K source tree because it obtains `tests/`, `data/`, and -its own implementation from that tree. A separately built or precompiled CP2K installation can still -be tested by passing its binary directory as ``. - -For input-based regression tests, the minimum practical layout is therefore: - -```text -cp2k-source -├── data/ -└── tests/ - ├── do_regtest.py - ├── TEST_DIRS - ├── TEST_FILES.toml directories ... - └── matchers.py - -cp2k-prebuilt -└── bin/ - └── cp2k.psmp -``` - -Run the test driver from `cp2k-source` and point it to the prebuilt binary directory: - -```bash -cd /PATH/TO/cp2k-source - -./tests/do_regtest.py \ - --skip_unittests \ - --workbasedir "${SCRATCH}/cp2k_regtesting" \ - /PATH/TO/cp2k-prebuilt/bin psmp -``` - -Use `--skip_unittests` only when the precompiled installation does not provide the corresponding -`*_unittest.psmp` executables. When a compatible data directory is not available in the source tree, -add `--cp2kdatadir /PATH/TO/data` (or set `CP2K_DATA_DIR`) explicitly. diff --git a/docs/development/under-the-hood.md b/docs/development/under-the-hood.md deleted file mode 100644 index 64b01a674a..0000000000 --- a/docs/development/under-the-hood.md +++ /dev/null @@ -1,16 +0,0 @@ -# Under the Hood - -```{toctree} ---- -titlesonly: -maxdepth: 2 ---- -code-structure -code-formatting -coding-conventions -error-handling -print-keys -preprocessing -regtesting -dependencies -``` diff --git a/docs/generate_input_reference.py b/docs/generate_input_reference.py index 7db6276aa0..768f547f84 100755 --- a/docs/generate_input_reference.py +++ b/docs/generate_input_reference.py @@ -7,9 +7,11 @@ import xml.etree.ElementTree as ET from pathlib import Path import re import sys +from datetime import datetime from collections import defaultdict from functools import cache + SectionPath = Tuple[str, ...] @@ -96,6 +98,8 @@ def build_input_reference(root: ET.Element, output_dir: Path) -> None: # Build landing page. cp2k_version = get_text(root.find("CP2K_VERSION")) compile_revision = get_text(root.find("COMPILE_REVISION")) + # cp2k_year = get_text(root.find("CP2K_YEAR")) + # compile_date = get_text(root.find("COMPILE_DATE")) output = [] output += ["%", "% This file was created by generate_input_reference.py", "%"] @@ -104,12 +108,7 @@ def build_input_reference(root: ET.Element, output_dir: Path) -> None: assert compile_revision.startswith("git:") github_url = f"https://github.com/cp2k/cp2k/tree/{compile_revision[4:]}" - output += [ - f"Based on {cp2k_version} ([{compile_revision}]({github_url})).", - "", - "For past stable releases, see [](./versions).", - "", - ] + output += [f"Based on {cp2k_version} ([{compile_revision}]({github_url}))", ""] output += ["```{toctree}"] output += [":maxdepth: 1"] @@ -342,28 +341,20 @@ def render_keyword( output += [f":module: {section_xref}"] else: output += [":noindex:"] - output += [""] - - # Render keyword properties as compact, unbulleted lines instead of placing the - # type and default value in the object signature. - metadata = [f"**Type:** {escape_markdown(data_type + n_var_brackets)}"] + output += [f":type: '{data_type}{n_var_brackets}'"] if default_value or default_unit: - default = default_value - if default_unit: - default += f" [{default_unit}]" - metadata += [f"**Default:** {escape_markdown(default.strip())}"] + default_unit_bracketed = f"[{default_unit}]" if default_unit else "" + output += [f":value: '{default_value} {default_unit_bracketed}'"] + output += [""] if repeats: - metadata += ["**Repeatable:** yes"] + output += ["**Keyword can be repeated.**", ""] if len(keyword_names) > 1: - aliases = ", ".join(keyword_names[1:]) - metadata += [f"**Aliases:** {escape_markdown(aliases)}"] + aliases = " ,".join(keyword_names[1:]) + output += [f"**Aliases:** {escape_markdown(aliases)}", ""] if lone_keyword_value: - metadata += [f"**Lone keyword:** {escape_markdown(lone_keyword_value)}"] + output += [f"**Lone keyword:** `{escape_markdown(lone_keyword_value)}`", ""] if usage: - metadata += [f"**Usage:** _{escape_markdown(usage)}_"] - output += [" \n".join(metadata), ""] - if description: - output += [f"**Description:** {escape_markdown(description)}", ""] + output += [f"**Usage:** _{escape_markdown(usage)}_", ""] if data_type == "enum": output += ["**Valid values:**"] for item in keyword.findall("DATA_TYPE/ENUMERATION/ITEM"): @@ -377,6 +368,7 @@ def render_keyword( if mentions: mentions_list = ", ".join([f"⭐[](project:{m})" for m in mentions]) output += [f"**Mentions:** {mentions_list}", ""] + output += [escape_markdown(description)] if github: output += [github_link(location)] output += ["", "```", ""] # Close py:data directive. diff --git a/docs/getting-started/build-from-source.md b/docs/getting-started/build-from-source.md index cd22c0e327..62eab1ec5e 100644 --- a/docs/getting-started/build-from-source.md +++ b/docs/getting-started/build-from-source.md @@ -1,255 +1,30 @@ # Build from Source CP2K uses the [CMake](https://cmake.org) build system, which detects dependencies and controls the -compilation process. This page describes how to obtain a complete CP2K source tree and build it with -its dependencies. +compilation process. The dependencies have to be installed in advance, either manually or through a +package manager like [Spack](https://spack.readthedocs.io). -## Obtaining source code +## Dependencies -CP2K is available as a versioned release tarball or through the Git repository. The directory -produced by either method is the root of the CP2K source tree, referred to below as `CP2K_ROOT`. - -### Release tarballs - -For a stable released version, download the versioned `cp2k-.tar.bz2` asset from the -[CP2K releases](https://github.com/cp2k/cp2k/releases) page and unpack it: - -```shell -tar -xjf cp2k-.tar.bz2 -cd cp2k- -``` - -```{tip} -It's strongly recommended to use the versioned release tarball rather than GitHub's automatically -generated `Source code` archive, especially for version <=2025.2. The versioned tarball is the -release artifact and contains any source components bundled for that release. -``` - -### Git checkout - -A Git checkout is appropriate for development builds or when a particular branch is required: - -```shell -git clone --recursive https://github.com/cp2k/cp2k.git cp2k -cd cp2k -``` - -To check out a supported release branch, replace the branch name as appropriate: - -```shell -git clone --recursive -b support/v https://github.com/cp2k/cp2k.git cp2k -cd cp2k -``` - -The `--recursive` is important for versions \<=2025.2, since it includes the DBCSR submodule. If the -repository was cloned without `--recursive`, initialize the required submodule before building: - -```shell -git submodule update --init --recursive -``` - -```{warning} -When configuring CP2K with CMake after building the toolchain inside a CP2K Git checkout with tags, -DBCSR revision detection can use the enclosing CP2K repository and generate incorrect DBCSR version -metadata, causing CMake report an error regarding the DBCSR package discovery; see -[issue #5184](https://github.com/cp2k/cp2k/issues/5184). Therefore, use the versioned release -artifact rather than a Git tag for released CP2K versions. -``` - -## Setting up dependencies and building CP2K - -At a minimum, CP2K requires a modern C and Fortran compiler, -[DBCSR](https://github.com/cp2k/dbcsr/), BLAS, and LAPACK. MPI builds additionally require MPI and -ScaLAPACK. For currently supported compilers, see the -[GitHub Wiki page](https://github.com/cp2k/cp2k/wiki/Compiler-Support). - -Detailed descriptions of available dependencies can be found in the technologies section: +At a minimum CP2K requirements a modern C and Fortran compiler, +[DBCSR](https://github.com/cp2k/dbcsr/), BLAS, and LAPACK. For parallel builds it also needs at +least MPI and ScaLAPACK. Descriptions of all available build options can be found in the +technologies section: - **[](../technologies/eigensolvers/index)** - **[](../technologies/accelerators/index)** - **[](../technologies/libraries)** -The following two methods provide a CP2K-managed dependency stack. For a manually managed -environment, use the CMake configuration described below. +## Example -### Toolchain-based build - -The toolchain scripts under `tools/toolchain` build a CP2K-compatible dependency stack and prepare -the environment for a subsequent CP2K build. Use `./install_cp2k_toolchain.sh --help` to display the -help message and the complete list of options. - -To build CP2K with the toolchain, run `install_cp2k_toolchain.sh` from `tools/toolchain` with the -desired toolchain options to configure and install the requested dependencies, then use -`build_cp2k.sh` to build and install CP2K accordingly. - -```{note} -The toolchain does not cover every optional dependency or feature combination, such as DLA-Future, -PEXSI, and optional SIRIUS features including NLCG. If these features are needed, it's recommended -to choose the Spack-based method. -``` - -### Spack-based build via `make_cp2k.sh` - -`make_cp2k.sh` installs the selected dependency stack with [Spack](https://spack.readthedocs.io) and -then configures, builds, and installs CP2K with -[CMake](https://cmake.org/cmake/help/latest/index.html). It operates in `CP2K_ROOT`, the root of the -CP2K source tree. - -```{note} -This build path is only available on the current CP2K master branch and CP2K release versions -`2026.2` and newer. -``` - -Run the script with its default options: - -```console -./make_cp2k.sh -``` - -Use `./make_cp2k.sh --help` to display the complete list of options: - -
- -Click to see all options (version 2.0) - -``` -Usage: make_cp2k.sh [-bd | --build_deps] - [-bd_only | --build_deps_only] - [-bp | --build_path PATH] - [-bsl | --build_static_libcp2k] - [-bt | --build_type (Debug | Release | RelWithDebInfo)] - [-cray] - [-cv | --cp2k_version (pdbg | psmp | sdbg | ssmp | ssmp-static)] - [-df | --disable | --disable_feature (all | FEATURE | PACKAGE | none) - [-ef | --enable | --enable_feature (all | FEATURE | PACKAGE | none) - [-gm | -gpu | --gpu_model ( | P100 | V100 | T400 | A100 | H100 | H200 | GH200 | none)] - [-gv | --gcc_version (10 | 11 | 12 | 13 | 14 | 15 | 16)] - [-h | --help] - [-ip | --install_path PATH] - [-j #PROCESSES] - [-mpi | --mpi_mode (mpich | no | openmpi)] - [-np | --num_packages #PACKAGES] - [-rc | --rebuild_cp2k] - [-t | --test "TESTOPTS"] - [-uc | --use_cache (folder | minio | no | none)] - [-ue | --use_externals] - [-v | --verbose] - -Flags: - --build_deps : Force a rebuild of all CP2K dependencies from scratch (removes the spack folder) - --build_deps_only : Rebuild ONLY the CP2K dependencies from scratch (removes the spack folder) - --build_path : Define the CP2K build path (default: ${CP2K_ROOT}) - --build_static_libcp2k: Build a static CP2K library libcp2k.a instead of the default shared one libcp2k.so - --build_type : Set preferred CMake build type for CP2K (default: "Release") - --cp2k_version : CP2K version to be built (default: "psmp") - -cray : Use Cray specific spack configuration - --enable_feature : Enable feature or package (default: all) - --disable_feature : Disable feature or package - --help : Print this help information - --gcc_version : Use the specified GCC version (default: automatically decided by spack) - --gpu_model : Select GPU model (default: none) - --install_path : Define the CP2K installation path (default: ./install) - -j : Maximum number of processes used in parallel - --mpi_mode : Set preferred MPI mode (default: "mpich") - --num_packages : Maximum number of packages built by spack in parallel (default: 4) - -opencl : Perform build with OpenCL support - --rebuild_cp2k : Rebuild CP2K: removes the build folder (default: no) - --test : Perform a regression test run after a successful build - --use_cache : Use a "folder", a "MinIO" object storage container (requires podman) or "no" cache - Set the environment variable SPACK_CACHE to specify the folder name, e.g. - SPACK_CACHE="file://${CP2K_ROOT}/spack_cache" (default) - --use_externals : Use external packages installed on the host system. This results in much - faster build times, but it can also cause conflicts with outdated packages - pulled in from the host system, e.g. old python or gcc versions - --verbose : Write verbose output - -Hints: - - Remove the folder ${CP2K_ROOT}/build to (re)build CP2K from scratch - (see also --rebuild_cp2k flag) - - Remove the folder ${CP2K_ROOT}/spack to (re)build CP2K and all its dependencies from scratch - (see also --build_deps flag) - - The folder ${CP2K_ROOT}/install is updated after each successful run - -Packages: all | ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | gauxc | greenx | hdf5 | libfci | - libgint | libint | libsmeagol | libtorch | libvdwxc | libxs | mimic | openpmd | pexsi | plumed | - sirius | spfft | spglib | spla | tblite | trexio | vori - -Features: cray_pm_accel_energy | cusolver_mp | dbm_gpu | elpa_gpu | grid_gpu | pw_gpu | - spla_gemm_offloading | unified_memory -``` - -

- -`make_cp2k.sh` creates and reuses the following directories below `CP2K_ROOT`: - -- `spack/` contains the local Spack installation and dependency stack. Remove or rename it to - rebuild all dependencies from scratch; `--build_deps` and `--build_deps_only` provide the same - behavior from the script. -- `build/` contains the CMake build tree. Remove or rename it, or use `--rebuild_cp2k`, to - reconfigure and rebuild CP2K from scratch. -- `install/` contains the installed CP2K files and is updated after each successful build. - -By default, compiled packages are also stored in a local cache. This significantly accelerates later -dependency builds; see `--use_cache` for the available cache backends. - -#### Testing - -Add `-t` or `--test` followed by `TESTOPTS` to run a regression test after a successful build: - -```console -./make_cp2k.sh --test "--maxtasks 16 --flagslow" -``` - -Alternatively, run `install/bin/run_tests` after a successful build. The script prints usage -examples at the end of a successful run. - -## CMake configuration options - -Detailed descriptions of most build options can be found in the technologies section together with -description of available dependencies. - -Here are some other important general options you may want to know: - -- `-G ` Specifies which type of build files would be generated. Default is - `Unix Makefiles`, which generates a GNU Makefile and allows you to build with running `make` in - the build directory. For GPU-accelerated builds, it is strongly advised to use `Ninja` as - generator, which is also used by `make_cp2k.sh`; in this case, please ensure that Ninja is - installed on your host system. -- `-DCMAKE_BUILD_TYPE` Valid vaules are `Release` (default) and `Debug` (enables debug settings and - generates `pdbg` or `sdbg` instead of `psmp` or `ssmp`; recommended for development). -- `-DCMAKE_INSTALL_PREFIX` Specifies the installation path of CP2K. Assuming it is set to - `/path/to/installation`, there will be several subdirectories: `bin` for binaries like - `cp2k.psmp`, `include` for module files and headers, `lib` or `lib64` for libraries, and `share` - for some other files such as basis data. Default is `/usr/local`. -- `-DBUILD_SHARED_LIBS` Specifies if shared libraries are built. Default is `ON`; if set `OFF`, a - static library will be built instead. -- `-DCMAKE_POSITION_INDEPENDENT_CODE` Specifies if position-independent code is enabled. - -Along with some options with CP2K: - -- `-DCP2K_USE_EVERYTHING` Enables all dependencies or not. -- `-DCP2K_DATA_DIR` Specifies the location of the data of basis and potentials. Default is - `/path/to/installation/share/cp2k/data`. -- `-DCP2K_ENABLE_CONSISTENCY_CHECKS` Only used for - [testing](https://dashboard.cp2k.org/archive/misc/index.html). -- `-DCP2K_USE_CRAY_PM_ENERGY` Enables power monitoring on Cray systems. -- `-DCP2K_USE_CRAY_PM_ACCEL_ENERGY` Enables power monitoring of accelerators on Cray systems. -- `-DCP2K_USE_DBCSR_CONFIG` Make dbcsr cmake options (`DBCSR_USE_BLA`) available. - -Note that CMake is typically run *out-of-tree* in a seperate `build/` directory. We don't allow -in-source builds; if you run CMake in the root directory, it will give error. - -### Example - -The following example builds CP2K with CUDA acceleration for Nvidia A100 GPUs and a few optional -dependencies : +CMake is typically run *out-of-tree* in a seperate `build/` directory. The following example builds +CP2K with CUDA acceleration for Nvidia A100 GPUs and a few optional dependencies: ```bash cd mkdir build/ cmake -S . -B build \ -GNinja \ - -DCP2K_USE_MPI=ON \ -DCP2K_USE_LIBXC=ON \ -DCP2K_USE_LIBINT2=ON \ -DCP2K_USE_SPGLIB=ON \ @@ -257,14 +32,19 @@ cmake -S . -B build \ -DCP2K_USE_SPLA=ON \ -DCP2K_USE_SIRIUS=ON \ -DCP2K_USE_COSMA=ON \ - -DCP2K_USE_ACCEL=CUDA \ - -DCP2K_WITH_GPU=A100 + -DCP2K_USE_ACCEL=CUDA -DCP2K_WITH_GPU=A100 cmake --build build -j 32 -cmake --install build ``` -- The commands `cmake --build build -j 32` and `cmake --install build` can be replaced by a single - command `cmake --build build --target install -j 32`. -- If you want to clean your build cache after installing in order to save space, simply run - `cmake --build build --target clean`. +## Others Build Options + +- `-GNinja` Generates [Ninja](https://ninja-build.org/) build files instead of GNU Makefiles. +- `-DCMAKE_BUILD_TYPE=Debug` Enables debug settings, recommended for development. +- `-DBUILD_SHARED_LIBS=OFF` Disables shared libraries. +- `-DCMAKE_POSITION_INDEPENDENT_CODE=OFF` Disables position-independent code. +- `-DCP2K_USE_EVERYTHING=ON` Enables all dependencies. +- `-DCP2K_ENABLE_CONSISTENCY_CHECKS=ON` Only used for + [testing](https://dashboard.cp2k.org/archive/misc/index.html). +- `-DCP2K_USE_CRAY_PM_ENERGY` Enables power monitoring on Cray systems. +- `-DCP2K_USE_CRAY_PM_ACCEL_ENERGY` Enables power monitoring of accelerators on Cray systems. diff --git a/docs/getting-started/distributions.md b/docs/getting-started/distributions.md index 1d652a012f..0f6d8c405d 100644 --- a/docs/getting-started/distributions.md +++ b/docs/getting-started/distributions.md @@ -2,12 +2,6 @@ The easiest way to get started with CP2K is to install it from a distribution. -```{note} -The pre-compiled package from distributions may not performs as well as package -built from source, as it usually adopts a conservative compilation strategy to -ensure broad compatibility. -``` - ## Arch ```shell @@ -18,43 +12,11 @@ See also [archlinux.org](https://aur.archlinux.org/packages/cp2k). ## Conda -[Download](https://conda-forge.org/download/) and install [conda](https://conda-forge.org/). The -available CP2K versions can be listed with - ```shell -$ conda search conda-forge::cp2k +$ conda install conda-forge::cp2k ``` -It is recommended to select the latest CP2K version and to install it into a new, dedicated conda -environment, e.g. `cp2k_env`, to avoid dependency conflicts. - -```shell -$ conda create -n cp2k_env conda-forge::cp2k=2026.1 -``` - -Activate the new conda environment - -```shell -$ conda activate cp2k_env -$ cp2k -h -``` - -and run either OpenMP parallel (e.g. with 4 OpenMP threads) - -```shell -$ export OMP_NUM_THREADS=4 -$ cp2k -``` - -or MPI/OpenMP parallel CP2K jobs - -```shell -$ export OMP_NUM_THREADS=2 -$ mpiexec -n 4 cp2k -``` - -See also [conda-forge.org](https://conda-forge.org/packages/) and -[conda-metadata-app.streamlit.app](https://conda-metadata-app.streamlit.app/?q=conda-forge/cp2k). +See also [anaconda.org](https://anaconda.org/conda-forge/cp2k). ## Debian / Ubuntu diff --git a/docs/getting-started/first-calculation.md b/docs/getting-started/first-calculation.md index b3959490b7..e6d1a5f4a9 100644 --- a/docs/getting-started/first-calculation.md +++ b/docs/getting-started/first-calculation.md @@ -1,141 +1,10 @@ -# Run a First Calculation +# Run first Calculation -This page walks through a small single-point energy calculation for a water molecule. It uses the -{term}`Quickstep` module, the Gaussian and plane wave ({term}`GPW`) method, a molecular Gaussian -basis set, and Goedecker-Teter-Hutter ({term}`GTH`) pseudopotentials. The example is intentionally -small enough to run in a few seconds while still showing the parts of a typical CP2K input file that -matter for larger calculations. +Unfortunately no one has gotten around to writing this page yet :-( -## Input File +In the meantime, the following links might be helpful: -Save the following input as `h2o.inp`. The same file is also available as [](h2o.inp). - -```text -&GLOBAL - PROJECT h2o - RUN_TYPE ENERGY -&END GLOBAL - -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 400 - REL_CUTOFF 50 - &END MGRID - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &SCF - EPS_SCF 1.0E-6 - MAX_SCF 50 - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 10.0 10.0 10.0 - PERIODIC NONE - &END CELL - &COORD - O 5.0000 5.0000 5.0000 - H 5.7586 5.0000 5.5043 - H 4.2414 5.0000 5.5043 - &END COORD - &KIND O - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL -``` - -## Running CP2K - -Run the calculation with one of the installed CP2K binaries: - -```bash -OMP_NUM_THREADS=1 cp2k.psmp -i h2o.inp -o h2o.out -``` - -The executable name depends on how CP2K was built: - -| executable | meaning | -| ----------- | --------------------------- | -| `cp2k.psmp` | MPI + OpenMP parallel build | -| `cp2k.pdbg` | MPI + OpenMP debug build | -| `cp2k.ssmp` | serial/OpenMP build | -| `cp2k.sdbg` | serial/OpenMP debug build | - -For MPI-parallel runs, launch CP2K through the MPI launcher used on your system, for example: - -```bash -mpirun -np 2 -x OMP_NUM_THREADS=1 cp2k.psmp -i h2o.inp -o h2o.out -``` - -`cp2k.psmp` supports both MPI and OpenMP. Setting `OMP_NUM_THREADS=1` keeps this first example in a -simple MPI-only layout. To see the output on screen while also saving it, replace `-o h2o.out` with -`| tee h2o.out`. - -## What the Input Does - -[RUN_TYPE](#CP2K_INPUT.GLOBAL.RUN_TYPE) is set to `ENERGY`, so CP2K evaluates the electronic ground -state energy without moving the atoms. - -[METHOD](#CP2K_INPUT.FORCE_EVAL.METHOD) selects `Quickstep`, CP2K's electronic-structure module for -Gaussian-based density functional theory and related methods. - -`BASIS_SET_FILE_NAME` and `POTENTIAL_FILE_NAME` tell CP2K where to find the basis-set and -pseudopotential libraries. The matching [KIND](#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND) sections then -choose one Gaussian basis set and one GTH pseudopotential for each element. - -[CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF) and -[REL_CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.REL_CUTOFF) control the real-space integration grids -used by the GPW method. They are not a replacement for increasing the Gaussian basis quality; for -accurate work the basis set and grid parameters should be converged together. - -The [POISSON](#CP2K_INPUT.FORCE_EVAL.DFT.POISSON) section and the -[CELL](#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL) section both use `PERIODIC NONE`, which is appropriate -for this isolated molecule in a large non-periodic box. - -## Checking the Result - -At the end of `h2o.out`, CP2K prints the total energy in Hartree: - -```text -ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -``` - -You should also see a line stating that the self-consistent field ({term}`SCF`) cycle converged. If -the SCF cycle does not converge, increase `MAX_SCF`, improve the initial guess, or use a more robust -SCF setup. - -The timing table printed at the end of every CP2K run is useful for a first performance check. For -larger calculations, compare timings between MPI/OpenMP layouts and watch whether most of the time -is spent in grid operations, sparse matrix operations, diagonalization, or communication. - -## Next Steps - -- If this example calculation has been executed on the cloud, consider building or installing CP2K - on your server: [](build-from-source), [](build-with-spack), [](distributions) -- Learn the idea behind GPW: [](../methods/dft/gpw) -- Learn about basis sets and pseudopotentials: [](../methods/dft/basis_sets), - [](../methods/dft/pseudopotentials) -- Converge [CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF) and - [REL_CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.REL_CUTOFF): [](../methods/dft/cutoff) -- Proceed to geometry optimization: [](../methods/optimization/geometry_and_cell_opt) -- Proceed to molecular dynamics simulation: [](../methods/sampling/molecular_dynamics) -- Explore more complete examples: +- ```{youtube} qMR-NAaUheg --- diff --git a/docs/getting-started/foreword-and-faq.md b/docs/getting-started/foreword-and-faq.md deleted file mode 100644 index 338849057d..0000000000 --- a/docs/getting-started/foreword-and-faq.md +++ /dev/null @@ -1,260 +0,0 @@ -# Foreword and FAQ - -It is our great pleasure to present CP2K, an open-source software package for _ab initio_ electronic -structure calculations in atomistic simulations. The code is written in Fortran 2008 and has been -geared towards large-scale, high-performance CPU and GPU computation with multi-threading, MPI, CUDA -and HIP parallelization. For an overview of the capabilities, see -[Features](https://www.cp2k.org/features). - -While CP2K started as an implementation of quantum chemical methods (more specifically, the -`QUICKSTEP` module, as presented at [](#VandeVondele2005)) for molecular dynamics simulation, -decades of ensuing development has witnessed a vast team of collaborators with their innumerable -contributions and the ever-growing user base with their valuable feedbacks, to whom we wish to -express sincere gratitude. As CP2K is freely available in various ways and does not requite -registration to use, it is difficult to gather accurate usage stats; but the -[list of publications using CP2K](https://www.cp2k.org/science) speaks for itself. - -We would like to ask you, users of CP2K, to acknowledge our work by citing the publications as -listed on the [Bibliography](../bibliography) page and printed as REFERENCES at the end of output -log of the program, in particular the review articles: - -- [](#K%C3%BChne2020), on the theoretical background and algorithms; -- [](#Iannuzzi2026), on the practical usage and applications. - -We have prepared a list of Q&A for frequently asked things below, which we hope can be helpful for -the experience with the CP2K package and the art of computational chemistry in general. - -This program is provided "as-is" without any expressed or implied warranty. - -## Firstly, what does the name CP2K stand for? - -Simply put, "CP" means Car-Parrinello, the initials of two scientists, and "2K" means year 2000. - -Historically there were two formulations developed for _ab initio_ molecular dynamics ({term}`MD`): -the Car-Parrinello Molecular Dynamics ({term}`CPMD`), and the Born-Oppenheimer Molecular Dynamics -({term}`BOMD`). A program named simply also as `CPMD` began its development back in the 1990s -featuring the Car-Parrinello Molecular Dynamics; the sister project, named as CP2K, would become its -spiritual successor in the wake of the New Millenium. - -Due to the fact that the original CPMD formulation has not actually been implemented yet, the name -CP2K may sound slightly non-indicative. The BOMD formulation is the major one employed by CP2K and -has seen mainstream applications in a variety of fields in the 21st century. - -## Can I try CP2K out somewhere before installation? - -Yes. The [CP2K Lab](https://lab.cp2k.com/) is a spin-off commercial platform set up by developers -for building structures, writing input files, executing jobs on the cloud and analyzing the outputs. -Once signed up for free, the free-tier features already allow for experiments with lightweight -computation like the one in [](./first-calculation). For those in need of more resources and -functionalities, the platform offers paid tier, site license and on-premise enterprise support. - -## What preliminary knowledge does using CP2K need? - -Practically CP2K is built and executed in some Linux-based operating systems, ranging from on -physical high-performance computers for production to in virtual machines for quick small tests. -This implies the need of Linux knowledge including its file system, paths, user privileges and -permissions, environment variables, shells (most commonly Bash and POSIX), utility commands, -stdin/stdout/stderr, piping and redirects, shell scripts, and modules and library files. In -addition, having some experience with Fortran, C, and C++ compilers as well as CMake will be helpful -for configuration and installation. Optionally, learn about upper-level management via job -schedulers and queue systems. - -On the science side, introductory courses on chemistry, solid-state physics, and statistical -mechanics are vital prerequisites before carrying out computer simulations just as before performing -experiments in real life. Moreover, it is mandatory to have a clear understanding about the -theoretical methods in simulation; their characteristics and performance, strengths and limitations -should be described in the publications in the original conception and follow-up benchmarks. There -are two polar opposite pitfalls to be avoided: it is easy to overlook the subtleties and adjust -input settings mindlessly hoping that the black box somehow works, but it is also easy to become -absorbed in the maths and spend a lot of time trying to work out the equations that is not the focus -of the actual research project. - -```{note} -Worth stressing are two overarching aspects of computer simulation: - -- In spite of ever-growing scientific computing power, most of the time it is not affordable to have - an exact 1:1 computational model of the real-life phenomena of interest. The usual practice is to - use a much scaled-down model with limited number of atoms and finite length of trajectory for the - simulation, which should achieve the delicate balance between representativeness and feasibility. - The discrepancy of space and time scales between simulation and reality can be easily neglected due - to a lack of awareness of the kinetics, especially for slow, rare events with high energy barrier - that can only be observed in an extended period of time in real life. -- There is no need to worry if a theoretical method is strictly *ab initio* or not; both styles of - deriving methods, "starting from physically rigorous and universal first principles" and "taking - empirical results into account by fitting parameters with extra data", are capable of producing - useful algorithms and accurate results depending on the case. The real concern is better put on - the performance of methods on the target system of interest, which should have been benchmarked - in existing works of the particular subdivision of science; also, the similarity between primitive - datasets on which empirical parameters of the method (if any) are fitted and the target system - of interest can be telling. -``` - -## How do I create the atomistic model for CP2K input? - -This is done with external visualization and construction programs. Considering that a task of -geometry and/or cell optimization is usually the very first CP2K job, some general rules are -discussed on the -[relevant documentation page](../methods/optimization/geometry_and_cell_opt.md#starting-structure-and-cell). - -If available, *computational* databases and benchmark sets are the most recommended avenue to obtain -structures due to having already been subject to some electronic-structure calculation. Even the -cheap methods and loose thresholds in a high-throughput screening and optimization can make the -structure qualitatively reasonable by chemical and physical intuitions, although further -optimization is still needed. - -On the other hand, structures that are from *experimental* characterization are frequently not -"computation-ready", and thus should not be subject to computation without careful validation in -pre-processing. This can be prominent for `cif` and `pdb` structures determined by powder or single- -crystal XRD which can be affected by sample quality and thermal motion. - -- Watch out for crystallographic disorder and atoms with low resolution or fractional occupation: - using the superposition of all atoms as if every occupancy is 1.00 is highly likely to introduce - contacting or even overlapping atoms. -- Beware of composition: the atomic structure may not match the intended macroscopic, charge-neutral - chemical formula, owing to missing or duplicated hydrogen atoms, small counter ions, solvent or - ligand molecules. - -Possible resolutions vary from simple manual editing in the modelling stage, to utilization of -supercells and enumeration of special quasirandom structures (common for materials with dopants), -and to more rigorous XRD refinement and application of quantum crystallography methods. It is -believed that further advancements in instrumental analysis and structure resolution techniques -would eventually benefit computational chemistry greatly. - -## Do I need PBC for my model? - -**Periodic boundary condition** ({term}`PBC`) is a fundamental feature of CP2K, covering the full -range of dimensionalities of translational symmetry from 3D, 2D, 1D to 0D. The key distinction is -how connectivity, neighbor lists and integration grids are generated, how the Poisson solver handles -the electrostatic interaction, and how translational and rotational degrees of freedom of the center -of mass (i.e. collective motion as a whole) are treated. - -If the structure involves condensed-phase matter, such as liquid solution, solid crystal, surface -slab and other one- and two-dimensional nano-materials, then generally PBC is used. This is also -applicable to systems with no actual well-defined repeating units like the bulk solutions. A huge -liquid droplet in the gaseous phase, where the diameter is so large that the gas-liquid interface is -almost flat and surface tension is negligible, may just as well be modelled as a combination of a -bulk solution system and an interface between a gaseous/vacuum region and a thin layer of solution, -both of which make use of PBC even though the liquid droplet itself is not periodic. However, it may -be necessary to validate the size of PBC against target properties to confirm that it is -sufficiently large for sampling, sometimes with the minimum image convention in mind. - -Isolated molecular clusters in the gaseous phase or vacuum, where external pressure is irrelevant, -can be simulated without PBC. A frequent question is why a molecule optimized in vacuum does not -match its crystal structure; this is because the ordered packing pattern in the crystalline form -creates an environment capable of driving conformational changes. Oftentimes literatures convert a -periodic structure to an isolated model of finite size and apply modifications on the edge in the -form of terminal capping atoms/groups or point charges; these treatments are usually intended to -adapt the structure to quantum chemical softwares with no PBC support, but in CP2K they may not -offer extra advantages over an appropriate PBC for translational symmetry. - -In certain cases, the same process can be simulated both with and without PBC. For example, the -reaction between hydroxyl and hydrogen may be modelled as a single $\mathrm{H_2}$ molecule colliding -with a single $\mathrm{OH}$ molecule with different relative orientations, distances and velocities, -which does not need PBC, or modelled as a mixture of numerous $\mathrm{H_2}$ and $\mathrm{OH}$ -molecules, which needs PBC. Their behavior regarding responses to external conditions including -temperature, pressure, and any form of energy input may be different, but they provide insights from -distinct perspectives. - -## Does CP2K support k-points? - -As an essential element for solid-state electronic structure, k-point sampling is supported for some -features in the `QUICKSTEP` module of CP2K, as elaborated on [](../methods/dft/k-points). - -## Where can I meet the CP2K community? - -Several discussion venues are available: - -- The [User Forum](https://groups.google.com/group/cp2k) hosted on Google Groups, with a read-only - [mirror](https://lists.cp2k.org/listinfo/cp2k-user) and a downloadable - [archives](https://lists.cp2k.org/archives/cp2k-user/). To use the forum, sign in with a Google - account, apply to join and then wait for approval. -- The [issues](https://github.com/cp2k/cp2k/issues/) and - [discussions](https://github.com/cp2k/cp2k/discussions) of the official github repository. -- The - [Matter Modeling Stack Exchange](https://mattermodeling.stackexchange.com/questions/tagged/cp2k) - has, among other topics, a tag for CP2K. -- For Chinese users, there is also a CP2K category in the First-principles subforum of the - [Computational Chemistry Commune](http://bbs.keinsci.com/forum-105-1.html?typeid=42). - -Please note that the github issues and discussions are only intended for topics relevant to the -program development and code implementation, such as reproducible bug reports, well-defined feature -requests and revisions to the documentation or manual. For more general help on the usage, as well -as unexpected behaviors that may or may not be bugs, check the other venues first; experts can -handle the questions and determine if they are eligible to be brought to github issues. - -## What is the best practice to ask questions? - -The general etiquette for requesting tech support online has been summarized nicely by Eric S. -Raymond's [How To Ask Questions The Smart Way](http://www.catb.org/~esr/faqs/smart-questions.html). -(**Disclaimer**: this link does not imply any connection between the original author and the CP2K -developers, nor does it suggest that the original author may be contacted for assistance.) - -In the very first place, please refer to the [](./troubleshooting) page for a catalog of well-known -warning and error messages with readily available explanations and suggestions. Search through the -venues mentioned above for similar questions from others, and see if there are recent answers and -advice applicable to the scenario. For the time being, it is not recommended to seek for unofficial -CP2K-specific suggestions from generic large language models (LLM); even if they have been trained -on a refined and verified corpus of CP2K materials one day, they can still hallucinate and generate -superficially convincing but factually incorrect responses. (Unless willing to take responsibility -for the correctness of any content produced by artificial intelligence as with human authors of a -formal academic publication, do not bother mentioning anything from AI in the discussion at all.) - -Before submitting a question, please compose it with sufficient details, accuracy, and clarity. -Approach the process in the same way as making a presentation to general audience, or even writing -the "Methods" section in a formal academic publication; this includes giving explanations to -uncommon acronyms (say, the abbreviated name of a specific class of materials, or anything that is -not on the [Acronyms](../acronyms) page) and traceable citations (with publication title, date, and -DOI link, instead of merely showing a screenshot or a paragraph of copy-pasted text). - -The release date or git version of CP2K, and custom revisions if any, has to be mentioned at the -beginning. It is encouraged to try out the latest development version from the master branch of the -github repository whenever situation permits, as this is likely containing the resolution patches -already, and if not, works on which will benefit the next release version. Be aware that there are -distinctive sets of manuals, with [](../CP2K_INPUT) for the latest development version and -[](../versions) for the past releases; check twice if a page matches the program actually used prior -to reading it. - -For problems related to installation and/or performance, the hardware specification and the -configuration for linked libraries should be explained. The distribution source and means of -preparation of dependencies, like with package managers, environment-controlling modules, or just a -build from source, need clarifying. Faulty libraries are unfortunately very common that problems may -be localized to a machine X or with a dependency Y, or even in a period of time Z with certain -external concurrent processes or other users intervening; try ruling out these factors first. - -For error terminations and wrong results, it is imperative to provide a complete input deck and the -output files. The "input deck" encompasses not only the main input file with keyword settings, but -also all of the external files referenced inside unless they are available under the official `data` -directory, so that the job can be actually run and tested on the developers' side. Suspected wrong -results should have the precise location in the output and the reference expectation pointed out. - -```{note} -The input file does not have to use the intended chemical structure and composition in the original -encounter. For the [minimal reproducer](https://en.wikipedia.org/wiki/Minimal_reproducible_example), -any simplified system is fine and the accuracy-controlling parameters can be tuned down, as long as -the input can reliably trigger the problem. Not only would this reduce the demand on computational -resources while reproducing, but also confidential research information would not be disclosed. -``` - -Lastly, please kindly understand that, despite the CP2K developers having knowledge about the -algorithm infrastructures and program implementations, they may not be suitable for answering all of -the questions arising from practice, especially those pertaining to niche research areas where -apprehending the science and acquiring the skills will require much more extensive academic training -than learning to use a program. The best party to consult for guidance of this type would be the -tutor, advisor, experienced colleagues or collaborators in real life, and when attempting to -reproduce reported findings, the original authors. This is not denying any personal potential to -teach oneself at no cost, but rather hinting the necessity of communicating with the right -professional people which does not have substitutes. - -## What can I do for the community? - -Potential forms of contribution, apart from engaging in the discussions, include: - -- Participating the project development as instructed on [](../development/onboarding.md); -- Enriching the [cp2k-examples](https://github.com/cp2k/cp2k-examples) repository with example - inputs, outputs, pre- and post-analysis scripts. Interpretation and discussion of the results from - the program to complete the workflow would be nice to have. - -It is also strongly advised to share the input files as well as structures as supplementary -materials in a publication. This will not only help other curious readers see the full potential of -CP2K in terms of scientific and engineering applications, but also bridge the gap between -theoretical configurations and input setup syntax. diff --git a/docs/getting-started/h2o.inp b/docs/getting-started/h2o.inp deleted file mode 100644 index c401d5ece3..0000000000 --- a/docs/getting-started/h2o.inp +++ /dev/null @@ -1,47 +0,0 @@ -&GLOBAL - PROJECT h2o - RUN_TYPE ENERGY -&END GLOBAL - -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID - CUTOFF 400 - REL_CUTOFF 50 - &END MGRID - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &SCF - EPS_SCF 1.0E-6 - MAX_SCF 50 - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 10.0 10.0 10.0 - PERIODIC NONE - &END CELL - &COORD - O 5.0000 5.0000 5.0000 - H 5.7586 5.0000 5.5043 - H 4.2414 5.0000 5.5043 - &END COORD - &KIND O - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q6 - &END KIND - &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL diff --git a/docs/getting-started/troubleshooting.md b/docs/getting-started/troubleshooting.md deleted file mode 100644 index 7f2d55f815..0000000000 --- a/docs/getting-started/troubleshooting.md +++ /dev/null @@ -1,230 +0,0 @@ -# Troubleshooting - -True to any advanced computational task, encounters to warnings and errors can be frequent and -inevitable when working with CP2K due to various reasons. Don't panic: this page analyzes a selected -catalog of possible issues and provides hints on how to address them. - -This is a dynamic list attempting to cover more topics of interest; feel free to open requests for -expansion, but please read first and bear in mind the recommendations about asking questions in the -[Foreward and FAQ](./foreword-and-faq.md#what-is-the-best-practice-to-ask-questions). Moreover, here -is a gentle reminder that the normal termination of a computational task does not inherently -guarantee scientifically meaningful, accurate, rigorous and publishable results. - -## The Whereabouts of Input & Output - -Before diving into the CP2K problems and solutions, here is a quick recap of basics about -input/output of computer programming in general and of CP2K in particular. Well-versed or impatient -readers can skip to [](#problems-and-solutions) below. - -The [standard streams](https://en.wikipedia.org/wiki/Standard_streams) of input/output connections -include **standard input** (`stdin`) for reading data, **standard output** (`stdout`) for writing -data and **standard error** (`stderr`) for writing error messages. In linux systems, they are -represented by [file descriptors](https://en.wikipedia.org/wiki/File_descriptor), standardized as -integer values 0 for `stdin`, 1 for `stdout` and 2 for `stderr`. During program execution, message -passing is controlled by [redirection]() with -the `>` or `>>` syntax, and [pipeline]() with the `|` -syntax. - -A typical MPI-parallel CP2K run with the command below specifies the file `project.out` as `stdout` -to which a majority of log data is written, and the command-line interface (CLI) screen as `stderr` -to which error message is written if any. - -```bash -mpirun -np 2 -x OMP_NUM_THREADS=1 cp2k.psmp -i project.inp -o project.out -``` - -With the following command, the file `project.out` is still `stdout` due to `1>` redirection, but at -the same time it is also `stderr` due to the subsequent `2>&1` redirection. - -```bash -mpirun -np 2 -x OMP_NUM_THREADS=1 cp2k.psmp -i project.inp 1>project.out 2>&1 -``` - -Replacing `-o project.out` with `| tee project.out` as follows, the `stdout` from CP2K will be piped -to the linux [`tee`](https://www.gnu.org/software/coreutils/manual/coreutils.html#tee-invocation) -utility, which prints log data to the CLI screen and the file `project.out` simultaneously. The -`stderr` is still the CLI screen as it is not redirected or piped. - -```bash -mpirun -np 2 -x OMP_NUM_THREADS=1 cp2k.psmp -i project.inp | tee project.out -``` - -If CP2K is launched by job scheduling systems in a queue, the `stdout` and `stderr` may be set up -with its own configurations; for instance, the Slurm Workload Manager defines `--output=` -and `--error=` options for the [`srun` command](https://slurm.schedmd.com/srun.html). - -A CP2K input file usually contains some sections named `PRINT` that dictates whether and where a -chunk of information will be printed. Take -[FORCE_EVAL/PRINT/FORCES](#CP2K_INPUT.FORCE_EVAL.PRINT.FORCES) as an example, which prints -`ATOMIC FORCES` if defined: - -```text -&FORCE_EVAL - &PRINT - &FORCES ON - &END FORCES - &END PRINT -&END FORCE_EVAL -``` - -The `FILENAME` keyword inside the `&FORCES` section determines where the `ATOMIC FORCES` output -should go. As stated in the manual, the default value if not explicitly defined is a string written -as `__STD_OUT__` for "the screen or standard logger", which is synonymous with the `stdout` -described above. Setting `FILENAME` in other ways will create a separate file to write the output. - -Note that certain types of tasks like vibrational analysis, nudged elastic band, swarm, farming, -..., have ***multiple*** output logs depending on the replica and parallelization in use; sometimes -the single primary log (specified by `-o` option above) may not be as informative or primitive as -the secondary logs (automatically generated per replica under the working directory) and it is -necessary to locate the exact issue(s) from the latter. This applies to warnings and errors too, -which in addition are typically issued on the first MPI rank of each replica. - -## Problems and Solutions - -### Program is stuck or killed for unknown reason - -When the program appears to freeze and stop updating any of the logs for outputs, check immediately -whether it is still running with `ps aux` or `top`/`htop` commands or with the job scheduler. - -An out-of-memory (OOM) error can occur if the memory allocation for the program fails to meet the -actual requirement during execution. This may or may not have a clear-cut message due to uncertainty -in the timing, but may be confirmed in a re-run with the `free` or `ps aux` commands monitoring the -memory consumption. If allocating more memory is not viable, reducing the number of MPI parallel -processes or switching to MPI + OpenMP hybrid parallelism for the `psmp` build can reduce the total -memory consumption as a compromise. - -If CP2K is built with [ELPA](../technologies/eigensolvers/elpa), it would be the default -diagonalization library. Setting [PREFERRED_DIAG_LIBRARY](#CP2K_INPUT.GLOBAL.PREFERRED_DIAG_LIBRARY) -to `SCALAPACK` can probably circumvent some bugs like in github issue -[#4484](https://github.com/cp2k/cp2k/issues/4484). - -When running a hybrid DFT calculation, where it is well-known that the evaluation of {term}`ERI` for -[Hartree-Fock exchange](../methods/dft/hartree-fock/index) and the in-core storage tends to be very -memory-intensive, the upper bound of memory requirement depends on the number of MPI parallel -processes and the value of [MAX_MEMORY](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.MEMORY.MAX_MEMORY) in MB. -The first SCF cycle is usually very time-consuming due to the necessary initial evaluation of ERI, -and so do not terminate the program too early as long as the memory is fine. - -There are heavy tasks like optimization and nudged elastic band that have been reported to stuck for -indeterminate time, which have rarely been reproduced reliably. In case it happens, chances are that -adjusting the [OPTIMIZER](#CP2K_INPUT.MOTION.CELL_OPT.OPTIMIZER) or -[OPT_TYPE](#CP2K_INPUT.MOTION.BAND.OPTIMIZE_BAND.OPT_TYPE) can help, and utilizing the latest -restart file to re-run the job until convergence is recommended. - -### Interleaved multiplicated output messages - -A normal MPI parallel execution started as follows will be shown as 4 processes in `ps aux` or -`top`/`htop`, with the output log `project.out` reflecting the parallelization setup. - -```bash -mpirun -np 4 -x OMP_NUM_THREADS=1 cp2k.psmp -i project.inp -o project.out -``` - -```text - DBCSR| MPI: Number of processes 4 - DBCSR| OMP: Current number of threads 1 -``` - -If instead 4 instances of the same message appear... - -```text - DBCSR| MPI: Number of processes 1 - DBCSR| OMP: Current number of threads 1 -``` - -... along with many other interleaved and multiplicated lines like `PROGRAM STARTED AT {time}` and -`PROGRAM PROCESS ID {pid}`, then CP2K is not parallelized as intended, but run as several -independent processes that are all writing to a common output log in some indeterminate order. This -means that the environment is not configured properly and the active MPI library (as shown by -`which mpirun`) is not the one that CP2K has been linked to (as shown by `ldd cp2k.psmp`). - -Check everything that determines the environment variables and paths, including but not limited to -`~/.bashrc` and `/etc/profile` files, modules, and conda envs. If the CP2K is built from source -[with toolchain](./build-from-source.md#toolchain-based-build), do not forget to source the -`cp2k_env` to load the dependencies as instructed. - -### Asterisks, NaN or Inf in the output - -This is a general fortran behavior about how a fixed-width field format handles a numeric value that -cannot be fitted in. For example, the edit descriptor `F12.6` specifies a real float-type field with -exactly 12 characters, including 6 for the fractional part and 1 for the decimal point (and 1 for -the minus sign if negative), thus leaving only 5 places for the integer part; if the value to be -printed is larger than 99999.999999 or smaller than -9999.999999, it would not fit in and a string -of asterisks `************` would be shown instead. Most of these field formats are designed with -output layout, value precision and possible range in mind, so the presence of a string of asterisks -in the place of numeric output should invoke some doubts on the reliability of very large or very -small numeric results, even if the calculation looks fine otherwise. Note that there are some format -specifications like the PDB file and the Gaussian cube file where the entries have some restricted -fixed-width field formats for writing or reading, while others like the XYZ file are more lenient. - -Beyond that, abnormal values may be represented as `NaN` for "Not a Number" or `Inf` for Infinity, -padded with whitespaces to satisfy the width of the edit descriptor. Both of these marks in the -output suggest that something numerically unstable has gone haywire and needs developer attention. - -### A certain type object was expected, found something else - -```text -A (integer|floating point|string) type object was expected, found (end of line|), -File: , Line: , Column: -``` - -This kind of error arises from the parser of input files, and naturally is resolved by preparing or -editing the file in accordance with the manual. Say, a structure input requiring XYZ format should -not use CIF, and the XYZ file should have number of atoms on the first line, comments on the second -line and each of the rest of (number of atoms) lines in a format of -`element-symbol X-coordinate Y-coordinate Z-coordinate`. - -### CPASSERT failed - -`CPASSERT` is one of the [](../development/error-handling) mechanisms in CP2K intended for -conditions that should hold most of the time, like some basic sanity checks for correct data types, -matching matrix dimensions, or availability of essential elements for a certain routine. Therefore, -`CPASSERT failed` is a minimal blanket statement for these unlikely events, only indicating the code -location at the lower right corner of the message box. - -When `CPASSERT failed` occur for a valid input file strictly following documentation, report to -developers and justify the situation where the condition fails. The message may be revised for a -clearer user-oriented phrasing upon reasonable request. - -### GEOMETRY wrong or EMAX_SPLINE too small - -This error originates from closely contacting or outright overlapping atoms in the geometry that are -detected while building a neighbor list. Although the keyword `EMAX_SPLINE` is for a Molecular -Mechanics (MM) calculation with classical force fields, this error does not necessarily come from a -MM or QM/MM task because neighbor lists are also widely used in quantum mechanics (QM). - -Always remember to inspect the input structure in a visualization program as said in the section -[](../methods/optimization/geometry_and_cell_opt.md#starting-structure-and-cell). Among the many -possibilities of modelling errors, there are three frequently relevant pitfalls: - -- The file conversion procedure during structure preparation involve formats that do not record any - information about periodicity or cell definition, or whose record is not yet universally - recognized such as the extended XYZ specification; -- The redefinition of cell vectors (most commonly by means of linear transformation) and the - construction of surface slabs or supercells violate the original periodicity, or fail to - deduplicate atoms sent to the same coordinate dictated by symmetry-equivalent positions; -- The structure contains crystallographic disorder where one site has more than one possible type of - atom, and the fractional occupancy is not handled well when creating the model, as discussed in - [a FAQ](./foreword-and-faq.md#how-do-i-create-the-atomistic-model-for-cp2k-input). - -### SCF convergence troubles - -`SCF run NOT converged` and `KS energy is an abnormal value (NaN/Inf)` are discussed separately on -[](../methods/dft/convergence). - -### Messages mentioning LSD - -`LSD` is an alias for [UKS](#CP2K_INPUT.FORCE_EVAL.DFT.UKS) in some error messages such as -`Use the LSD option for an odd number of electrons` and `LSD: try to use a different multiplicity`. -[CHARGE](#CP2K_INPUT.FORCE_EVAL.DFT.CHARGE) and -[MULTIPLICITY](#CP2K_INPUT.FORCE_EVAL.DFT.MULTIPLICITY) options should be set correctly based on the -chemistry to be modelled. If the system is intended to be closed-shell, broken geometry like missing -or duplicated hydrogen atoms may give rise to the errors. - -### Index to radix array not found - -This error arises from a combination of high [CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF) for -the real-space grid and large cell size in some direction, which leads to a high internal plane-wave -FFT length that the external FFT library may not support. Besides reducing cutoff and/or cell size, -try enabling [EXTENDED_FFT_LENGTHS](#CP2K_INPUT.GLOBAL.EXTENDED_FFT_LENGTHS) or switching -[PREFERRED_FFT_LIBRARY](#CP2K_INPUT.GLOBAL.PREFERRED_FFT_LIBRARY). diff --git a/docs/index.md b/docs/index.md index cdd24d5f1b..a11a7a16fa 100644 --- a/docs/index.md +++ b/docs/index.md @@ -8,18 +8,18 @@ class: no-scaled-link --- ``` +% TODO: `{toctree} % :caption: Get started % % get-started/installation % get-started/tutorials % ` + ```{toctree} --- caption: Getting Started titlesonly: maxdepth: 1 --- -getting-started/foreword-and-faq getting-started/build-from-source getting-started/build-with-spack getting-started/distributions getting-started/first-calculation -getting-started/troubleshooting ``` ```{toctree} @@ -36,7 +36,6 @@ methods/embedding/index methods/qm_mm/index methods/sampling/index methods/optimization/index -methods/electronic_structure/index methods/properties/index ``` @@ -51,6 +50,8 @@ technologies/accelerators/index technologies/libraries ``` +% TODO: `{toctree} % :caption: How-to guides % % dummy % ` + ```{toctree} --- caption: References @@ -63,22 +64,15 @@ acronyms units ``` -```{toctree} ---- -caption: Development -titlesonly: -maxdepth: 1 ---- -development/onboarding -development/under-the-hood -``` +% TODO: `{toctree} % :caption: Explanations % % dummy % ` ```{toctree} --- -caption: Releases +caption: Release Versions titlesonly: maxdepth: 1 --- -changelog -Older Manuals +2025.2 +2025.1 +All versions ``` diff --git a/docs/methods/dft/basis_sets.md b/docs/methods/dft/basis_sets.md index f24e4a571e..733350aa90 100644 --- a/docs/methods/dft/basis_sets.md +++ b/docs/methods/dft/basis_sets.md @@ -1,103 +1,10 @@ # Basis Sets -In CP2K's {term}`Quickstep` module, the Kohn-Sham orbitals are expanded in atom-centered Gaussian -basis functions. This is different from pure plane-wave codes: increasing the real-space grid -[CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF) improves the auxiliary plane-wave representation -of densities and potentials, but it does not by itself reach the complete basis set limit. For -systematic convergence, the Gaussian basis quality and the grid parameters have to be considered -together. +Unfortunately no one has gotten around to writing this page yet :-( -Basis sets are selected for each atomic [KIND](#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND). The files that -contain the basis definitions are listed in -[BASIS_SET_FILE_NAME](#CP2K_INPUT.FORCE_EVAL.DFT.BASIS_SET_FILE_NAME). CP2K searches these files in -the current directory and in the configured CP2K data directory. - -```text -&FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT - &END DFT - &SUBSYS - &KIND O - BASIS_SET DZVP-MOLOPT-GTH - &END KIND - &KIND H - BASIS_SET DZVP-MOLOPT-GTH - &END KIND - &END SUBSYS -&END FORCE_EVAL -``` - -## Basis Set Names - -Many CP2K basis sets encode their purpose in the name: - -- `SZV`, `DZVP`, `TZVP`, `TZV2P`, and `QZVPP` indicate increasing basis quality. -- `MOLOPT` basis sets are molecularly optimized Gaussian basis sets commonly used with GPW. -- `SR` indicates short-range MOLOPT variants. They are less diffuse and often more efficient for - large condensed-phase systems when the target property does not require diffuse functions. -- `GTH` basis sets are intended for GTH pseudopotential calculations. -- `q1`, `q4`, `q6`, and similar suffixes indicate the number of valence electrons represented by the - matching pseudopotential. -- `ae` basis sets are all-electron basis sets, commonly used with the GAPW method and - `POTENTIAL ALL`. - -For production calculations, use basis sets and pseudopotentials that were designed to work -together. For example, `DZVP-MOLOPT-GTH` for oxygen is normally paired with `GTH-PBE-q6` in a PBE -calculation, while UZH protocol basis sets from `BASIS_MOLOPT_UZH` are paired with corresponding -entries from `POTENTIAL_UZH`. For new GPW production inputs, these UZH protocol pairs are the -preferred starting point where available; the older MOLOPT/GTH libraries remain useful for -compatibility and comparison with established inputs. The same `BASIS_MOLOPT_UZH` file also contains -all-electron MOLOPT basis sets for GAPW simulations, such as `SVP-MOLOPT-GGA-ae`, -`TZVPP-MOLOPT-GGA-ae`, and `QZVPP-MOLOPT-GGA-ae`, to be used with `POTENTIAL ALL`. - -## Basis Set Roles - -The keyword [BASIS_SET](#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.BASIS_SET) can carry an optional basis -type. Without an explicit type, CP2K uses the primary orbital basis: - -```text -&KIND O - BASIS_SET ORB DZVP-MOLOPT-GTH -&END KIND -``` - -This is equivalent to the more common short form: - -```text -&KIND O - BASIS_SET DZVP-MOLOPT-GTH -&END KIND -``` - -Other basis roles are used by specific methods, for example: - -- `AUX_FIT` for the auxiliary density matrix method. -- `RI_AUX` for resolution-of-the-identity correlation methods. -- `LRI` for local resolution-of-the-identity approaches. - -The method-specific documentation usually states which auxiliary basis is required. - -## Convergence and Practical Choices - -Start with a basis set that is appropriate for the target accuracy, then converge the grid -parameters. For many routine condensed-phase GPW calculations, double-zeta or triple-zeta MOLOPT -basis sets are common starting points. For new setups, first check whether a matching UZH protocol -basis and pseudopotential pair is available. Accurate energy differences, weak interactions, -response properties, and post-Hartree-Fock methods may require larger or more specialized basis -sets. - -Diffuse basis functions can improve accuracy for molecular anions, excited states, polarizabilities, -and weak interactions, but they also increase the cost and may make the overlap matrix more -ill-conditioned. In periodic calculations, diffuse functions can also increase the number of -periodic images that have to be considered. - -For a simple tested example, see [](../../getting-started/first-calculation). - -## See Also +In the meantime, the following links might be helpful: - - - - [](#VandeVondele2007) -- [](#Iannuzzi2026) diff --git a/docs/methods/dft/convergence.md b/docs/methods/dft/convergence.md deleted file mode 100644 index 3d26c9ffe8..0000000000 --- a/docs/methods/dft/convergence.md +++ /dev/null @@ -1,185 +0,0 @@ -# How to make a SCF run converge - -Since CP2K version 2024.1, a failure in SCF convergence in a Quickstep calculation will abort the -program by default. This means that after reaching [MAX_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.MAX_SCF) -cycles (default 50), the value printed under the `Convergence` column does not meet -[EPS_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.EPS_SCF). - -```text - ******************************************************************************* - * ___ * - * / \ * - * [ABORT] * - * \___/ SCF run NOT converged. To continue the calculation regardless, * - * | please set the keyword IGNORE_CONVERGENCE_FAILURE. * - * O/| * - * /| | * - * / \ qs_scf.F:702 * - ******************************************************************************* -``` - -Occasionally the symptom of diverging SCF cycles manifests as another error before hitting MAX_SCF. - -```text - ******************************************************************************* - * ___ * - * / \ * - * [ABORT] * - * \___/ KS energy is an abnormal value (NaN/Inf). * - * | * - * O/| * - * /| | * - * / \ qs_ks_methods.F:1166 * - ******************************************************************************* -``` - -This page discusses a variety of measures available for addressing these errors and converging to a -reasonable SCF solution with good precision. It is assumed that the reader has read beforehand -[](../../getting-started/foreword-and-faq) and the other documentations under [](./index). - -```{danger} -**Take your own risk and responsibility for ignoring convergence failure !!** - -Setting [IGNORE_CONVERGENCE_FAILURE](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.IGNORE_CONVERGENCE_FAILURE) -will instead emit a warning ` *** WARNING in qs_scf.F:700 :: SCF run NOT converged ***` and proceed -to other calculation. Unfortunately, few do realize the necessity to scrutinize subsequent outcomes -for accuracy, let alone precision. It can lead to qualitatively and quantitatively incorrect results -including but not limited to strange electronic occupation and band structure, unphysical response -properties, and wild atomic motion and out-of-control temperature. These are not credible and useful. - -Therefore, `IGNORE_CONVERGENCE_FAILURE` should only be considered as a **last resort** out of -desperation, rather than a universal remedy used on a regular basis or even as the default. -Please try achieving SCF convergence on the starting structure in a single-point energy calculation -in the first place; any other tasks not preceded by it is like putting the cart before the ponies. -``` - -## General considerations - -The very first ingredient of SCF convergence is a sensible input structure, applicable to every type -of computation task including geometry and cell optimization, as elaborated on -[](../optimization/geometry_and_cell_opt.md#starting-structure-and-cell). A good initial structure -and a sufficiently small step size of structure evolution are favorable for the task types that -involve atomic motion, as the [EXTRAPOLATION](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EXTRAPOLATION) of -wavefunction works best this way. Its usage is detailed elsewhere for -[optimization](../optimization/geometry_and_cell_opt.md#extrapolation) and -[molecular dynamics](../sampling/molecular_dynamics.md#extrapolation-of-the-electronic-initial-guess) -and the rest of this page will focus on a single-point calculation without such convenience. - -On top of a reasonable structure, there is also the net charge and electronic spin multiplicity as -specified by a pair of keywords [CHARGE](#CP2K_INPUT.FORCE_EVAL.DFT.CHARGE) and -[MULTIPLICITY](#CP2K_INPUT.FORCE_EVAL.DFT.MULTIPLICITY) respectively, that should represent a -realistic electronic state. Use the [UKS](#CP2K_INPUT.FORCE_EVAL.DFT.UKS) keyword (`UKS` can be -equivalently written as `LSD`) to request for an unrestricted, spin-polarized calculation of -open-shell systems. For instance, it is well-known that the dioxygen molecule $\mathrm{O_2}$ has a -[triplet](https://en.wikipedia.org/wiki/Triplet_oxygen) ground state, and even the lowest -[singlet](https://en.wikipedia.org/wiki/Singlet_oxygen) state is an excited state available from -energetic conditions like in photochemical systems; unless singlet oxygen is really intended, the -calculation of a dioxygen molecule should normally use `MULTIPLICITY 3` together with `UKS` so as to -allow for two alpha electrons that do not get paired with beta electrons. But for more complicated -cases such as multiple dioxygen molecules coexisting or a dioxygen molecule adsorbed on a surface, -simply setting `MULTIPLICITY` may not be enough; this is where a delicate preparation of SCF initial -guess would be necessary. - -The default of [SCF_GUESS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.SCF_GUESS) is `ATOMIC`, meaning that the -initial wavefunction and density matrix is generated from the atomic density of each kind of atom. -In this case the [MAGNETIZATION](#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.MAGNETIZATION) keyword and the -[BS](#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.BS) section can be used to provide the orbital occupation -pattern of different spin channels and quantum numbers, which is especially crucial for systems with -certain magnetic order like ferromagnetic, ferrimagnetic and antiferromagnetic materials. Relevant -literature or materials database entry often give information about the atomic magnetization. As for -how the keywords and sections are set up, prior discussions can be found at a -[google group thread](https://groups.google.com/g/cp2k/c/8fTVlCEjSME) and page 34-36 of -[a 2015 tutorial](https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_hybrids.pdf). - -Setting SCF_GUESS to `RESTART` and specifying a wavefunction restart file for the keyword -[WFN_RESTART_FILE_NAME](#CP2K_INPUT.FORCE_EVAL.DFT.WFN_RESTART_FILE_NAME) will instead parse the -file for the initial density matrix. If some preliminary cheap calculation can converge, restarting -from the wavefunction is highly recommended for going to advanced, expensive ones: - -- Having used the 2-zeta DZVP-MOLOPT-SR-GTH basis set in a gamma-only calculation, restart another - gamma-only calculation with the 3-zeta TZVP-MOLOPT-SR-GTH basis set (note that both should use the - same pseudopotential); -- Having used the pure GGA functional PBE, restart a calculation with hybrid functional PBE0 (which - also makes [SCREEN_ON_INITIAL_P](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.SCREENING.SCREEN_ON_INITIAL_P) - reasonable); -- After a plain calculation, restart another with special external environments such as a periodic - electric field or an implicit solvation model; -- After a single-point energy evaluation, restart a geometry or cell optimization task, and then - after that restart a vibrational analysis task; -- After a ground-state calculation, use [WFN_MIX](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.WFN_MIX) to - manipulate MO coefficients and restart an excited-state calculation; -- ... - -```{note} -The format and suffix of wavefunction restart files differ between a gamma-only formalism and -a k-point sampling scheme: the former is typically `-RESTART.wfn` while the latter is -typically `-RESTART.kp`. They cannot be interchanged for the purpose of restarting. - -Starting from CP2K version 2026.2, it is possible to produce a `-RESTART.kp` from a -gamma-only calculation by using the Harris functional for energy correction under section -[DFT/ENERGY_CORRECTION](#CP2K_INPUT.FORCE_EVAL.DFT.ENERGY_CORRECTION). -``` - -With the structure, electronic state and initial guess cleared, the next step is to check if the -[XC](#CP2K_INPUT.FORCE_EVAL.DFT.XC) section or the respective section of model Hamiltonian has been -set up correctly. Try searching the regtest input files for a reference. - -Some parameters that control the accuracy for Quickstep calculation, such as -[EPS_DEFAULT](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT), -[CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF) and -[REL_CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.REL_CUTOFF), can also help convergence when chosen as -good as necessary. The overall time cost is not necessarily increased with the parameters leaning on -the more accurate and expensive side: even if each SCF iteration takes longer, the total number of -iterations to reach convergence may still be reduced. - -Similarly, higher number or density of k-points for the Brillouin-zone sampling may be beneficial, -in particular if the cell is small (corresponding to long reciprocal-space lattice vectors) and the -system is an electronic conductor or semi-conductor. A convergence test for k-points with respect to -the target property does not need to start with what is too low to make SCF converge. - -## Algorithm-specific considerations - -At the moment, the convergence criterion does not take the absolute change in energy into account, -and the convergence of the diagonalization algorithm differs from that of the OT algorithm. Thus, -these two algorithms are examined separately below. - -### For diagonalization - -The standard diagonalization algorithm for the Kohn-Sham matrix is activated by setting the -[DIAGONALIZATION](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.DIAGONALIZATION) section, with full support for the -mixing and smearing techniques. - -The mixing procedures of the density matrix in [MIXING](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.MIXING) -supports several methods in the keyword [METHOD](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.MIXING.METHOD). The -default conservative `DIRECT_P_MIXING` option may be swapped with `BROYDEN_MIXING`, `PULAY_MIXING`, -`KERKER_MIXING`, etc. - -Fractional occupation of molecular orbitals, or smearing, is enabled by the section -[SMEAR](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.SMEAR) which is very useful for systems with small to none -band gap and strong static correlation. The possibilities provided by the keyword -[METHOD](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.SMEAR.METHOD) include Fermi-Dirac distribution and several -broadening methods like Gaussian broadening. An elevated -[ELECTRONIC_TEMPERATURE](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.SMEAR.ELECTRONIC_TEMPERATURE) for the -Fermi-Dirac smearing can handle difficult systems, but extrapolation to 0 is required to obtain -results comparable with what without smearing. Likewise, the Gaussian broadening should use a width -[SIGMA](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.SMEAR.SIGMA) systematically reduced to 0. Also note that some -algorithms is compatible only with the uniform occupation. - -### For OT - -Alternative to the diagonalization is the minimization-based orbital transformation ({term}`OT`) -method, activated by setting the [OT](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT) section. The most important -settings are [ALGORITHM](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT.ALGORITHM) for the algorithm, -[LINESEARCH](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT.LINESEARCH) and -[MINIMIZER](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT.MINIMIZER) for the minimization, and -[PRECONDITIONER](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT.PRECONDITIONER). - -The [OUTER_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OUTER_SCF) section controls an outer loop where the -OT preconditioner is updated. The conventional loop for updating Kohn-Sham matrix is the inner loop -now: if [SCF/MAX_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.MAX_SCF) is met without satisfying -[SCF/EPS_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.EPS_SCF), the program leaves the inner loop, updates -the OT preconditioner as one iteration of the outer loop, then starts another inner loop. In this -scenario, [SCF/MAX_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.MAX_SCF) can be reduced to about 16 to 32 so -as to invoke the preconditioner maker with an adequate frequency balancing time cost and convergence -behavior. Setting [SCF/OUTER_SCF/MAX_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OUTER_SCF.MAX_SCF) to about -8 to 16 suffices for most situations. diff --git a/docs/methods/dft/gapw.md b/docs/methods/dft/gapw.md index dcba9c1831..cf3d7fb909 100644 --- a/docs/methods/dft/gapw.md +++ b/docs/methods/dft/gapw.md @@ -1,82 +1,11 @@ # Gaussian Augmented Plane Waves -The Gaussian augmented plane wave ({term}`GAPW`) method extends GPW so that all-electron -calculations and calculations with very small-core pseudopotentials become practical in CP2K. The -central idea is to keep the smooth part of the density on the regular GPW grids while treating the -rapidly varying density close to the nuclei with atom-centered contributions. +Unfortunately no one has gotten around to writing this page yet :-( -GAPW is useful when the core electron density matters, for example in all-electron calculations, -core-level spectroscopy, magnetic properties, and some small-core pseudopotential setups. For -standard valence-only pseudopotential DFT calculations, GPW is usually simpler and faster. - -## Activating GAPW - -GAPW is activated in the [QS](#CP2K_INPUT.FORCE_EVAL.DFT.QS) section: - -```text -&FORCE_EVAL - METHOD Quickstep - &DFT - &QS - METHOD GAPW - &END QS - &END DFT -&END FORCE_EVAL -``` - -All-electron GAPW calculations also require all-electron basis sets and `POTENTIAL ALL` for the -corresponding atomic kinds: - -```text -&KIND O - BASIS_SET SVP-MOLOPT-GGA-ae - POTENTIAL ALL - LEBEDEV_GRID 110 - RADIAL_GRID 80 -&END KIND -``` - -A complete tested water example is available as [](gapw_h2o.inp). It is intentionally small and is -meant as a starting point rather than as a production-quality benchmark. - -## Accuracy Parameters - -Several GAPW-specific tolerances control the split between soft grid-based and hard atom-centered -contributions: - -- [EPSFIT](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPSFIT) controls how Gaussian exponents are split into the - hard and soft parts. Lowering it includes harder functions in the soft density and usually - requires a larger [CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF). -- [EPSRHO0](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPSRHO0) controls the range used for the hard compensation - density contribution. -- [EPSSVD](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPSSVD) controls the singular value decomposition tolerance - used for projector matrices. - -The atom-centered integration grid is controlled per kind with -[LEBEDEV_GRID](#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.LEBEDEV_GRID) and -[RADIAL_GRID](#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.RADIAL_GRID). Increasing these values can improve -the electron count and the accuracy of properties that depend on the near-core density, but it also -increases cost. - -## Practical Guidance - -When setting up a GAPW calculation: - -- Use an all-electron basis set for `POTENTIAL ALL`, or a basis set designed for the chosen - small-core pseudopotential. -- Inspect the electron count printed by CP2K after SCF convergence. It is a useful diagnostic for - the quality of the hard/soft density split. -- Tighten `EPSFIT`, `EPSRHO0`, `EPSSVD`, and the atomic grids only as much as needed for the target - property. -- Increase the density [CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF) when harder Gaussian - exponents are included in the soft density. -- Prefer GPW when the calculation does not need all-electron or near-core accuracy. - -## See Also +In the meantime, the following links might be helpful: - [](#Lippert1999) -- [](#Krack2000) -- [](#Iannuzzi2026) +- [](#VandeVondele2006) ```{youtube} L0hKLjvjIFU --- diff --git a/docs/methods/dft/gapw_h2o.inp b/docs/methods/dft/gapw_h2o.inp deleted file mode 100644 index 601100e3e5..0000000000 --- a/docs/methods/dft/gapw_h2o.inp +++ /dev/null @@ -1,56 +0,0 @@ -&GLOBAL - PROJECT gapw_h2o - RUN_TYPE ENERGY -&END GLOBAL - -&FORCE_EVAL - METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH - &MGRID - CUTOFF 800 - REL_CUTOFF 80 - &END MGRID - &POISSON - PERIODIC NONE - PSOLVER MT - &END POISSON - &QS - EPSFIT 1.0E-6 - EPSRHO0 1.0E-8 - EPSSVD 1.0E-10 - METHOD GAPW - &END QS - &SCF - EPS_SCF 1.0E-6 - MAX_SCF 50 - &END SCF - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &END DFT - &SUBSYS - &CELL - ABC 10.0 10.0 10.0 - PERIODIC NONE - &END CELL - &COORD - O 5.0000 5.0000 5.0000 - H 5.7586 5.0000 5.5043 - H 4.2414 5.0000 5.5043 - &END COORD - &KIND O - BASIS_SET SVP-MOLOPT-GGA-ae - LEBEDEV_GRID 110 - POTENTIAL ALL - RADIAL_GRID 80 - &END KIND - &KIND H - BASIS_SET SVP-MOLOPT-GGA-ae - LEBEDEV_GRID 110 - POTENTIAL ALL - RADIAL_GRID 80 - &END KIND - &END SUBSYS -&END FORCE_EVAL diff --git a/docs/methods/dft/gauxc.md b/docs/methods/dft/gauxc.md deleted file mode 100644 index a16c287f26..0000000000 --- a/docs/methods/dft/gauxc.md +++ /dev/null @@ -1,187 +0,0 @@ -# GauXC - -[GauXC](https://github.com/wavefunction91/GauXC) provides an external exchange-correlation (XC) -integrator for Quickstep. It can evaluate selected conventional functionals and GauXC Skala models -through the [GAUXC](#CP2K_INPUT.FORCE_EVAL.DFT.XC.XC_FUNCTIONAL.GAUXC) section. - -The CP2K interface currently provides two distinct paths: - -- The default molecular-quadrature path evaluates the XC contribution through GauXC's atom-centered - molecular grid. It is intended primarily for isolated calculations. -- The experimental native-grid path (`NATIVE_GRID T`) evaluates SKALA TorchScript models from the - CP2K GPW real-space grid. It has a different support scope and should be treated separately from - the molecular-quadrature path. - -## Basic Input - -GauXC is selected as the only XC functional in the -[XC_FUNCTIONAL](#CP2K_INPUT.FORCE_EVAL.DFT.XC.XC_FUNCTIONAL) section. The following fragment selects -a conventional functional evaluated by GauXC: - -```text -&XC - &XC_FUNCTIONAL - &GAUXC - FUNCTIONAL PBE - &END GAUXC - &END XC_FUNCTIONAL -&END XC -``` - -A non-`NONE` model selects a GauXC Skala model. The model can be a `.fun` file or an installed model -name. The underlying functional is optional in this case and defaults to `PBE`: - -```text -&XC - &XC_FUNCTIONAL - &GAUXC - MODEL path/to/model.fun - &END GAUXC - &END XC_FUNCTIONAL -&END XC -``` - -The `.fun` format and available model checkpoints are defined by GauXC rather than CP2K. `.fun` -files use TorchScript serialization. The official Skala 1.1 checkpoint can be downloaded together -with GauXC in toolchain, or from Hugging Face with the `hf` command provided by the -`huggingface_hub` package: - -```bash -hf download microsoft/skala-1.1 skala-1.1.fun --local-dir . -``` - -Select the downloaded checkpoint with `MODEL ./skala-1.1.fun`. Alternatively, set -`GAUXC_SKALA_MODEL` to its path and use `MODEL SKALA`. See the -[GauXC/Skala model documentation](https://microsoft.github.io/skala/gauxc/c-library.html#download-checkpoint-from-huggingface) -for the model interface and available checkpoints. Obtain `.fun` files only from trusted sources. - -The molecular-quadrature Skala path defaults to `GRID SUPERFINE` and `PRUNING_SCHEME UNPRUNED` -unless these settings are provided explicitly. These settings are recommended for force checks; -coarser grids are accuracy settings and should be converged for the target calculation. - -## Molecular-Quadrature Path - -The default path uses GauXC's molecular quadrature. It is the established interface for isolated -Quickstep calculations, including energy, XC potential, and nuclear-gradient calculations within its -supported scope. - -### Periodic Reference Calculations - -Periodic inputs are not a compact periodic GauXC implementation. To use the molecular path in a -periodic input as an isolated-cell reference calculation, explicitly set `PERIODIC_REFERENCE` to -`T`: - -```text -&GAUXC - PERIODIC_REFERENCE T -&END GAUXC -``` - -This reference path is restricted to all of the following: - -- `PERIODIC XYZ`; -- Gamma-point calculations with one AO image; -- `METHOD GPW` with GTH pseudopotentials. - -It uses a molecular quadrature and must not be used to validate compact periodic materials. Periodic -neighbor-cell AO blocks, k-points, compact-cell quadrature, and periodic stress tensors require a -dedicated periodic GauXC interface. - -### Skala Runtime Controls - -`MODEL_ATOM_CHUNK_SIZE` controls atom-blocked Torch inference. A positive value selects the number -of atoms per block, zero disables chunking, and the default lets GauXC or the -`GAUXC_ONEDFT_ATOM_CHUNK_SIZE` environment variable choose the policy. - -For MPI calculations, `SKALA_RUNTIME` controls the communicator used for Skala energy and potential -evaluation. `AUTO` uses the force-evaluation communicator for closed-shell calculations and a -replicated rank-local runtime for open-shell calculations. The corresponding -`MODEL_GRADIENT_RUNTIME` setting defaults to a conservative replicated runtime for nuclear -gradients. Select `MPI` only with a GauXC installation that supports distributed Skala gradients. - -### GAPW and Other Restrictions - -- Conventional GauXC with `METHOD GAPW` requires all-electron potentials. With pseudopotentials, - `METHOD GAPW` is available only for Skala-style models and evaluates the molecular - AO/valence-density XC term directly. -- Skala with `METHOD GAPW` and GTH/ECP pseudopotentials currently supports energies only; forces and - molecular virials are unavailable. CP2K's GAPW one-center XC correction is not used on this path. -- `METHOD GAPW_XC`, NLCC pseudopotentials with Skala, and non-local `VDW_POTENTIAL` corrections are - not supported by the molecular GauXC path. -- Higher-XC-derivative response and kernel properties are not available through GauXC. Real-time - propagation is also unsupported. - -`MOLECULAR_VIRIAL` is a finite-system diagnostic constructed from GauXC nuclear gradients; it is not -a periodic stress tensor. - -## Experimental Native-Grid SKALA Path - -`NATIVE_GRID T` bypasses GauXC's molecular quadrature and evaluates a SKALA TorchScript model from -CP2K's GPW real-space grid. It is an experimental path for energy, XC potential, and -nuclear-gradient/stress calculations with one GAUXC functional. Unlike the molecular path, it can -cover selected isolated and periodic GPW/GAPW calculations, including k-point density matrices. - -A minimal native-grid input is: - -```text -&XC - &XC_FUNCTIONAL - &GAUXC - MODEL SKALA - NATIVE_GRID T - NATIVE_GRID_DIAGNOSTICS T - &END GAUXC - &END XC_FUNCTIONAL -&END XC -``` - -`NATIVE_GRID_DIAGNOSTICS T` prints the electron count, spin moment, and summed grid weights of the -feature block supplied to Torch. This is useful when validating a model or a periodic setup. - -### CUDA and MPI - -The CPU TorchScript path is limited to non-k-point calculations. K-point calculations require a -CUDA-capable LibTorch installation and: - -```text -&GAUXC - NATIVE_GRID T - NATIVE_GRID_USE_CUDA T - NATIVE_GRID_CUDA_DEVICE -1 -&END GAUXC -``` - -A negative `NATIVE_GRID_CUDA_DEVICE` assigns the MPI-local rank to a visible CUDA device. A -non-negative value selects that visible device explicitly. CUDA TorchScript exports containing -hard-coded device constants may still require a rank-local `CUDA_VISIBLE_DEVICES` setting. - -`NATIVE_GRID_ATOM_CHUNKS T` distributes the model evaluation in atom blocks for MPI calculations and -can reduce peak CUDA memory. `NATIVE_GRID_ATOM_CHUNK_MAX_ROWS` further limits the number of -atom-grid rows handled by one Torch call when needed. - -### Current Scope - -The native-grid path supports regular-grid GPW/GTH calculations and selected GAPW calculations. For -GAPW with GTH/ECP pseudopotentials, only regular-grid feature kinds are supported; PAW and -one-center GAPW pseudopotential contributions are not implemented. `METHOD GAPW_XC`, ROKS, ADMM, and -non-k-point multiple-image calculations are also outside the current scope. - -Because this is an experimental interface, validate energies, forces, and stresses for the chosen -model and system before using it for production calculations. - -## Troubleshooting - -- `CP2K_GAUXC_STATUS_STDERR=1` mirrors GauXC status messages to standard error. This can be useful - when a launcher or CI system does not retain the CP2K output file after an external-library - failure. -- TorchScript models require a LibTorch installation compatible with CP2K's BLAS and OpenMP runtime. - Pre-built LibTorch bundles can conflict with a CP2K build using oneMKL; use a compatible BLAS - stack or build LibTorch against the selected dynamic stack when this occurs. -- `OUTPUT_PATH` writes GauXC molecule and basis-set diagnostics to an existing directory. It - requires GauXC to have been built with HDF5 support. - -## See Also - -- [](../../technologies/libraries) -- [](gpw) -- [](gapw) diff --git a/docs/methods/dft/gpw.md b/docs/methods/dft/gpw.md index 42b658ae91..07ef6a4283 100644 --- a/docs/methods/dft/gpw.md +++ b/docs/methods/dft/gpw.md @@ -36,8 +36,7 @@ e -- "Integrate" --> f - - -- [](#Lippert1997) -- [](#K%C3%BChne2020) +- [](#VandeVondele2005) ```{youtube} v2vnZbhNEpw --- diff --git a/docs/methods/dft/hartree-fock/admm.md b/docs/methods/dft/hartree-fock/admm.md index 12927b384a..4b87136322 100644 --- a/docs/methods/dft/hartree-fock/admm.md +++ b/docs/methods/dft/hartree-fock/admm.md @@ -1,94 +1,11 @@ # HFX with ADMM -The auxiliary density matrix method ({term}`ADMM`) reduces the cost of Hartree-Fock exchange in -hybrid DFT calculations by projecting the density matrix from the primary orbital basis onto a -smaller auxiliary basis. CP2K evaluates exact exchange in the auxiliary basis and adds a correction -term for the difference between the primary and auxiliary exchange descriptions. +Unfortunately no one has gotten around to writing this page yet :-( -ADMM is most useful when exact exchange is the bottleneck, especially with larger or more diffuse -Gaussian basis sets. It is commonly used for hybrid DFT, and the ADMM2 variant is also supported by -several post-SCF methods that reuse exact-exchange machinery. - -## Basic Setup - -An ADMM calculation needs three pieces of input: - -- a hybrid functional or another setup that evaluates Hartree-Fock exchange, -- an auxiliary basis set for each atomic kind, specified with `BASIS_SET AUX_FIT`, -- an [AUXILIARY_DENSITY_MATRIX_METHOD](#CP2K_INPUT.FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD) - section that selects the ADMM variant and correction functional. - -For example: - -```text -&DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - &AUXILIARY_DENSITY_MATRIX_METHOD - ADMM_TYPE ADMMS - EXCH_CORRECTION_FUNC PBEX - &END AUXILIARY_DENSITY_MATRIX_METHOD - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - &END HF - &END XC -&END DFT - -&SUBSYS - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-HYB-q6 - &END KIND -&END SUBSYS -``` - -## Choosing the Auxiliary Basis - -The auxiliary basis should be chosen for the primary basis family and for the intended accuracy. For -MOLOPT-style calculations, the `BASIS_ADMM_MOLOPT` family provides compact auxiliary bases. The -newer UZH basis-set collection includes `BASIS_ADMM_UZH` and related basis files for correlation -consistent setups. All-electron calculations can use all-electron auxiliary basis sets when -available. - -The auxiliary basis is part of the approximation. A too small auxiliary basis can make the exchange -correction large and reduce accuracy; a too large one gives back less speedup. For production work, -test at least one larger auxiliary basis or compare against a smaller reference system without ADMM. - -## Choosing the ADMM Variant - -[ADMM_TYPE](#CP2K_INPUT.FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD.ADMM_TYPE) is a shortcut that -sets the projection, purification, and scaling options consistently. `ADMM1` and `ADMM2` are the -original variants, while `ADMMS`, `ADMMP`, and `ADMMQ` use additional models introduced later. -`ADMM2` is often the most broadly supported variant for workflows beyond ground-state hybrid DFT. - -The -[EXCH_CORRECTION_FUNC](#CP2K_INPUT.FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD.EXCH_CORRECTION_FUNC) -keyword selects the exchange functional used for the ADMM correction. It should be chosen -consistently with the exchange part of the main exchange-correlation setup; `PBEX` is a common -choice for PBE-based hybrid calculations. - -## Practical Checks - -When using ADMM: - -- keep the same primary basis and potential convergence checks that would be used without ADMM, -- check the sensitivity to the auxiliary basis size, -- compare total energies, forces, or target properties against a non-ADMM reference for a small - representative system, -- remember that ADMM accelerates the exchange calculation but does not replace convergence of the - primary Gaussian basis, real-space grid, or SCF thresholds. - -## See Also +In the meantime, the following links might be helpful: - [](#Guidon2009) - [](#Guidon2010) -- [](#Merlot2014) -- [](#Iannuzzi2026) ```{youtube} snG4fbpI0_g --- diff --git a/docs/methods/dft/hartree-fock/ri_kpoints.md b/docs/methods/dft/hartree-fock/ri_kpoints.md index 444b578e13..f9ef238ee5 100644 --- a/docs/methods/dft/hartree-fock/ri_kpoints.md +++ b/docs/methods/dft/hartree-fock/ri_kpoints.md @@ -82,7 +82,7 @@ input. The matrices are diagonalized, and their eigenvalues used as band energie more workable CSV file. Note that in this input file, we select a value of $1.0\times 10^{-6}$ for -[EPS_PGF_ORB](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.RI.EPS_PGF_ORB). This parameter controls the range of +[EPS_PGF_ORB](#CP2K_INPUT.ATOM.METHOD.XC.HF.RI.EPS_PGF_ORB). This parameter controls the range of AOs, and threfore the extent of the local atom-specific RI basis sets. This value leads to particularly high accuracy. The default of $1.0\times 10^{-5}$ is typically enough. @@ -103,9 +103,9 @@ As for most HFX calculations, the SCF convergence can be spedup by restarting fr wavefunction. Note that in k-point restart files, the real-space density matrices are dumped. However, many more images are required for HFX calculation than for PBE, due to the non-locality of exact-exchange. Using a very tight value of -[EPS_PGF_ORB](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.RI.EPS_PGF_ORB) (e.g. $1.0\times 10^{-12}$) in the +[EPS_PGF_ORB](#CP2K_INPUT.ATOM.METHOD.XC.HF.RI.EPS_PGF_ORB) (e.g. $1.0\times 10^{-12}$) in the initial PBE calculation leads to a lot of images there as well. An example is provided in the -example file [bundle](https://github.com/cp2k/cp2k-examples/tree/master/RI_HFX). The example below +example file [bundle](https://github.com/cp2k/cp2k-examples/tree/master/RI_HFX). The example bellow takes about 5 minutes to run on 32 CPUs if restarted from a PBE wavefunction, and 10 minutes otherwise. @@ -163,12 +163,6 @@ otherwise. !using a smaller than default EPS_PGF_ORB allows for a !more accurate calculation with a larger local RI basis EPS_PGF_ORB 1.0E-6 - &PRINT - !prints an estimate of required memory per MPI rank - KP_RI_MEMORY_ESTIMATE - !prints a progress bar for the current SCF step - KP_RI_PROGRESS_BAR - &END PRINT &END RI &INTERACTION_POTENTIAL !Always use a limited ranged potential in PBCs @@ -218,44 +212,25 @@ otherwise. There are a few important input parameters for RI-HFXk calculations: -- [EPS_FILTER](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.RI.EPS_FILTER): the filtering threshold for sparse +- [EPS_FILTER](#CP2K_INPUT.ATOM.METHOD.XC.HF.RI.EPS_FILTER): the filtering threshold for sparse tensors. Works the same way as for $\Gamma$-point calculations (see above). -- [RI_METRIC](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.RI.RI_METRIC): using the default value for the RI +- [RI_METRIC](#CP2K_INPUT.ATOM.METHOD.XC.HF.RI.RI_METRIC): using the default value for the RI metric, which correspond to the choice of HFX potential, is the way to go. It insures best possible accuracy, while only marginally increasing the costs. -- [KP_NGROUPS](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.RI.KP_NGROUPS): this is a performance keyword. - During the calculation of the real-space exact-exchange matrices, the work is split among MPI +- [KP_NGROUPS](#CP2K_INPUT.ATOM.METHOD.XC.HF.RI.KP_NGROUPS): this is a performance keyword. During + the calculation of the real-space exact-exchange matrices, the work is split among MPI subcommunicators. Using more groups drastically speeds up the calculation (efficienctly up to 16 groups, reasonably up to 32). This comes with a memory overhead though, as some data must be replicated on each subgroup. The total number of MPI ranks must be divisible by the number of groups. -- [EPS_PGF_ORB](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.RI.EPS_PGF_ORB): generally determines the range of +- [EPS_PGF_ORB](#CP2K_INPUT.ATOM.METHOD.XC.HF.RI.EPS_PGF_ORB): generally determines the range of GTOs in the AO basis. As such, it also determines the extent of the local atom-specific RI basis used for RI-HFXk. The default value of $1.0\times 10^{-5}$ has proven to be accurate and fast. -- [KP_USE_DELTA_P](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.RI.KP_USE_DELTA_P): when set to .TRUE. (default +- [KP_USE_DELTA_P](#CP2K_INPUT.ATOM.METHOD.XC.HF.RI.KP_USE_DELTA_P): when set to .TRUE. (default value), the next SCF step is calculated using the density matrix difference, rather than the full new density matrix. This helps with computational efficiency by increasing sparsity. If your calculation struggles to converge, you can try to turn this off. -The rest of the [HF/RI](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.RI) input parameters related to k-point +The rest of the [HF/RI](#CP2K_INPUT.ATOM.METHOD.XC.HF.RI) input parameters related to k-point sampling (all with a KP\_ prefix) have little to no impact, and their default values are good enough. - -## Useful PRINT keywords - -To track the calculation cost and progress, the following keywords are recommended: - -- [PRINT_LEVEL MEDIUM](#CP2K_INPUT.GLOBAL.PRINT_LEVEL): In the &GLOBAL input section, it is - recommended to run with `PRINT_LEVEL MEDIUM` or higher. A bunch of RI-HFXk specific metrics will - be printed, some of them with a heavy impact on performance. For example, one can track the number - of periodic images involved (should be as small as possible), or the average atom specific RI - basis size (should also be as small as possible). -- [KP_RI_MEMORY_ESTIMATE](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.RI.PRINT.KP_RI_MEMORY_ESTIMATE): This - keyword triggers the printing of an estimate of the required memory to run the RI-HFXk - calculation, per MPI rank. This is really useful to maximize resource usage, and to tune - performance keywords such as KP_NGROUPS or KP_STACK_SIZE. Note that some calculations must take - place before the estimate can be printed: in some extreme cases, the calculation will run out of - memory before the message is printed. -- [KP_RI_PROGRESS_BAR](#CP2K_INPUT.FORCE_EVAL.DFT.XC.HF.RI.PRINT.KP_RI_PROGRESS_BAR): This keyword - prints a progress bar for the current SCF step. Large calculations (large cells, diffuse basis, - long range exchange operators, etc.) can be rather slow. This keywords helps tracking progress. diff --git a/docs/methods/dft/index.md b/docs/methods/dft/index.md index b19f64d4fe..d694f047e3 100644 --- a/docs/methods/dft/index.md +++ b/docs/methods/dft/index.md @@ -8,35 +8,19 @@ maxdepth: 2 gpw gapw hartree-fock/index -basis_sets -pseudopotentials -k-points -convergence -cutoff local_ri constrained cneo linear_scaling -gauxc +k-points +basis_sets +pseudopotentials +cutoff ``` -Density functional theory in CP2K is primarily provided by the Quickstep module. Most production -calculations use the Gaussian and plane waves (GPW) method with Gaussian basis sets, -pseudopotentials, and real-space grids for densities and potentials. The Gaussian augmented plane -waves (GAPW) method extends the same framework to all-electron and more core-sensitive calculations. - -For new inputs, first choose a consistent basis-set and potential pair, then converge the MGRID -cutoffs and the SCF settings for the target property. The pages in this section collect the main -Quickstep ingredients: GPW/GAPW, hybrid functionals and ADMM, local RI, constraints, k-points, basis -sets, pseudopotentials, and grid convergence. - -## References - -- [](#K%C3%BChne2020) -- [](#Iannuzzi2026) - -```{youtube} 3Cw4h3MrZ8k +```{youtube} kYxOWYWxYcQ --- +url_parameters: ?start=216 align: center privacy_mode: --- diff --git a/docs/methods/dft/k-points.md b/docs/methods/dft/k-points.md index 5358b76a4b..227679001e 100644 --- a/docs/methods/dft/k-points.md +++ b/docs/methods/dft/k-points.md @@ -1,383 +1,8 @@ # K-Points -Periodic Quickstep calculations approximate Brillouin-zone integrals with a finite, weighted set of -k-points. The sampling set used for the self-consistent-field (SCF) calculation is defined in -[&DFT%KPOINTS](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS). +Unfortunately no one has gotten around to writing this page yet :-( -This page introduces k-point sampling in CP2K, explains the available sampling schemes, and -summarizes the experimental atomic-symmetry reduction path. A band-structure path is a different -object from the SCF integration mesh; it is defined through -[&DFT%PRINT%BAND_STRUCTURE](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.BAND_STRUCTURE), not through an -arbitrary `SCHEME GENERAL` list. +In the meantime, the following links might be helpful: -## Why k-points are needed - -### Brillouin-zone integration - -For a periodic system, Bloch's theorem labels the one-electron states by a crystal momentum -$\mathbf{k}$ in the Brillouin zone. Quantities such as the electronic density, total energy, and -occupations contain integrals over this zone. In a numerical calculation, CP2K replaces such an -integral by a weighted sum over a finite set of k-points, - -$$ - \frac{1}{\Omega_\mathrm{BZ}}\int_\mathrm{BZ} f(\mathbf{k})\,d\mathbf{k} - \approx \sum_{\mathbf{k}} w_{\mathbf{k}} f(\mathbf{k}), -$$ - -where $w_{\mathbf{k}}$ are normalized k-point weights. - -A Gamma-only calculation samples only $\mathbf{k}=0$. It is often appropriate for isolated systems, -large supercells, or other cases where the Brillouin zone is sufficiently small. Smaller primitive -cells, metals, and systems with strongly dispersive bands usually need a converged k-point mesh. - -### K-points in CP2K - -For every sampled k-point, CP2K solves a k-dependent Kohn--Sham problem and combines the resulting -quantities with the k-point weights. The `&KPOINTS` section therefore describes the sampling used -during the SCF calculation, rather than a post-processing path through selected high-symmetry -points. - -Omitting `&KPOINTS` gives the usual Gamma-only calculation (`SCHEME NONE`). `SCHEME GAMMA` instead -creates an explicit one-point k-point set at Gamma. The physical sampling is the same in most cases, -but the two inputs use different implementation paths. - -Complex wavefunctions are the default for k-point calculations; see -[WAVEFUNCTIONS](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.WAVEFUNCTIONS). Real wavefunctions are only valid -for Gamma and special k-points whose Bloch phases can be represented as real. Use complex -wavefunctions for a general mesh or for atomic k-point symmetry reduction. - -#### Feature compatibility - -Compatibility with k-point sampling depends on the selected CP2K feature and implementation path. -The following table summarizes selected common cases for `DFT%KPOINTS`; it is not exhaustive. Refer -to the documentation of the relevant feature for detailed requirements and limitations or see issue -[#4854](https://github.com/cp2k/cp2k/issues/4854) which tracks the current status of k-points -support. - -| Feature | Compatibility and limitations | -| ----------------------------- | ----------------------------------------------------------------------- | -| Standard diagonalization | **Supported.** | -| Orbital transformation (OT) | **Unsupported.** No k-point path available. | -| Atomic symmetry reduction | **Experimental.** Validate against an equivalent unreduced calculation. | -| WFN extrapolation | **Supported.** | -| Other diagonalization methods | **Unsupported.** No k-point path available. | -| Hybrid functionals | **Supported via [RI-HFXk](hartree-fock/ri_kpoints).** | -| DFT+U | **Limited.** Mulliken populations only. | -| SCCS | **Not validated.** Use with caution. | -| Constrained DFT (CDFT) | **Unsupported.** No k-point path available. | -| TDDFPT | **Limited.** Independent-particle response only (`KERNEL NONE`). | -| XAS and RIXS | **Unsupported.** No k-point path available. | -| Linear response / DFPT | **Unsupported.** No k-point path available. | -| GW | **Support with separate workflow.** Does not rely on `DFT%KPOINTS`. | -| Periodic electric field | **Unsupported.** Requires OT first. | -| Active-space calculations | **Unsupported.** Only `SCHEME NONE` and `SCHEME GAMMA` available. | - -The reason why a specialized feature does not have support for k-point sampling is twofold: it is -possible that code implementation in CP2K is not present, complete, or verified yet, but it is also -possible that the underlying theories and algorithms do not have an updated k-point version -(compared with an isolated, non-periodic formalism) to begin with. In the latter case it is not a -far stretch to think that a novel k-point generalization to existing methods is worthy of academic -publications and takes serious collaboration and devoted efforts to investigate. It is therefore -strongly suggested that reference implementation of k-point formalism in other softwares be provided -whenever making a feature request of this kind. - -Note that a successful calculation does not by itself establish that a feature--k-point combination -is reliable for a particular system or property. For a new workflow, converge the k-point mesh and, -where appropriate, compare with an equivalent real-space supercell calculation. - -## Choosing and converging a mesh - -Although rules of thumb can provide a useful starting point, reliable results require converging the -k-point mesh for the specific system and property of interest. Total energies, forces, stresses, -metallic occupations, density of states, and band edges can converge at different rates. Increase -the mesh density until the relevant quantity no longer changes at the accuracy required for the -calculation. - -For slabs, wires, and other low-dimensional systems, sample the periodic directions and normally use -one k-point in a non-periodic or vacuum direction. Enlarging a real-space supercell reduces the -Brillouin zone and can reduce the required k-point density, but does not by itself remove -finite-size effects. - -```{important} -Electronic smearing and DOS broadening do not replace k-point convergence. In particular, a smooth -DOS obtained from a sparse mesh may still be physically unconverged. See -[](../electronic_structure/dos.md#broadening-k-points-and-gaps). -``` - -For a conventional band structure, first converge the SCF calculation on an appropriate integration -mesh. Then use [&BAND_STRUCTURE](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.BAND_STRUCTURE) and -[&KPOINT_SET](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.BAND_STRUCTURE.KPOINT_SET) to define the path. - -## Sampling schemes - -[SCHEME](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.SCHEME) selects one of the schemes described below. -Regular meshes are evaluated as full meshes by default: atomic symmetry reduction is only requested -when [SYMMETRY](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.SYMMETRY) is explicitly enabled. - -### Gamma-only sampling - -For the conventional Gamma-only calculation, omit `&KPOINTS` entirely: - -```text -&DFT - ... -&END DFT -``` - -An explicit Gamma-point set can be requested when a k-point calculation path is required by the -workflow: - -```text -&DFT - &KPOINTS - SCHEME GAMMA - &END KPOINTS -&END DFT -``` - -### Monkhorst--Pack meshes - -A Monkhorst--Pack mesh is the usual regular sampling scheme for periodic calculations: - -```text -&DFT - &KPOINTS - SCHEME MONKHORST-PACK 6 6 6 - &END KPOINTS -&END DFT -``` - -The three integers specify the mesh dimensions along the reciprocal lattice vectors. Use -[GAMMA_CENTERED](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.GAMMA_CENTERED) to generate a Gamma-centered -variant: - -```text -&KPOINTS - SCHEME MONKHORST-PACK 6 6 6 - GAMMA_CENTERED T -&END KPOINTS -``` - -Gamma centering is supported for Monkhorst--Pack meshes. It is most useful when an even number of -subdivisions is used and the mesh is required to include Gamma point. - -### MacDonald meshes - -A MacDonald mesh specifies both the mesh dimensions and an explicit shift: - -```text -&KPOINTS - SCHEME MACDONALD 4 4 4 0.25 0.25 0.25 -&END KPOINTS -``` - -The first three values define the mesh dimensions; the final three define the shift. - -### Explicit k-point sets - -`SCHEME GENERAL` accepts an explicitly supplied weighted set of k-points: - -```text -&KPOINTS - SCHEME GENERAL - KPOINT 0.0 0.0 0.0 1.0 - KPOINT 0.5 0.0 0.0 1.0 -&END KPOINTS -``` - -Each [KPOINT](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.KPOINT) line contains three coordinates and one -weight. CP2K normalizes the supplied weights internally. - -By default, [UNITS](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.UNITS) is `B_VECTOR`, so the coordinates are -expressed in reciprocal-lattice-vector coordinates. Cartesian coordinates can instead be selected -with `CART_BOHR` or `CART_ANGSTROM`; their units are $2\pi/\mathrm{Bohr}$ and $2\pi/\mathrm{\AA}$, -respectively. - -```{note} -`SCHEME GENERAL` defines an integration set for the SCF calculation. It is not the usual interface -for a high-symmetry band path. Use `&DFT%PRINT%BAND_STRUCTURE` for that purpose. -``` - -### Parallelization over k-points - -[PARALLEL_GROUP_SIZE](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.PARALLEL_GROUP_SIZE) controls how MPI -processes are grouped for a k-point calculation. Its value is the number of MPI processes assigned -to one k-point group. The group size must divide the total number of MPI processes, and the -resulting number of groups must divide the number of k-points. - -The default `-1` selects the smallest valid number of processes per group. `0` uses all processes -for each k-point, while a positive value requests that exact group size. This setting is a -parallelization choice and does not change the physical k-point mesh. - -## Related workflows and output - -The k-point mesh used for SCF can also be used by several electronic-structure workflows. Their -additional requirements are documented separately: - -- [](../electronic_structure/dos) explains DOS and PDOS output. DOS/PDOS commonly need a denser mesh - than a geometry optimization. -- [](../electronic_structure/molecular_orbitals.md#k-point-mo-output-mokp) documents the `.mokp` - k-point MO output. Molden output is not available for k-point calculations. -- [](hartree-fock/ri_kpoints) documents RI-HFX with k-point sampling and includes a band-structure - example. -- [](../electronic_structure/wannier90) documents the experimental Wannier90 interface, including - export from the SCF k-point mesh and the treatment of symmetry-reduced SCF meshes. -- [](../optimization/geometry_and_cell_opt) describes geometry and cell optimization. Their - interaction with experimental atomic k-point symmetry is discussed below. - -## K-point symmetry reduction - -For regular Monkhorst--Pack and MacDonald meshes, CP2K distinguishes two levels of k-point -reduction: - -1. **k-space inversion (time-reversal) reduction**, which pairs $\mathbf{k}$ and $-\mathbf{k}$ and - is used by default for regular meshes; and -1. **atomic (space-group) symmetry reduction**, which uses additional operations that map the - current periodic structure onto itself. - -The [SYMMETRY](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.SYMMETRY) keyword controls the second level. It is -off by default; this does **not** disable the default time-reversal reduction for regular meshes. - -### Time-reversal reduction - -For a regular Monkhorst--Pack or MacDonald mesh, CP2K normally combines inversion-related -$\mathbf{k}$ and $-\mathbf{k}$ points. This is the standard reduction path when both `SYMMETRY F` -(the default) and `FULL_GRID F` (the default) are used: - -```text -&KPOINTS - SCHEME MONKHORST-PACK 8 8 8 -&END KPOINTS -``` - -The reduction can also be requested explicitly with -[INVERSION_SYMMETRY_ONLY](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.INVERSION_SYMMETRY_ONLY). This is -useful when `SYMMETRY T` is present in a shared input template, but only time-reversal reduction is -desired: - -```text -&KPOINTS - SCHEME MONKHORST-PACK 8 8 8 - SYMMETRY T - INVERSION_SYMMETRY_ONLY T -&END KPOINTS -``` - -`SCHEME GENERAL` preserves the supplied list by default. When inversion-only reduction is requested -for an explicit list, each $\mathbf{k}$/$-\mathbf{k}$ pair must be present with equal weights. - -To calculate every point of a regular mesh explicitly, disable atomic symmetry and request the full -mesh: - -```text -&KPOINTS - SCHEME MONKHORST-PACK 8 8 8 - SYMMETRY F - FULL_GRID T -&END KPOINTS -``` - -```{note} -For Monkhorst--Pack and MacDonald meshes, `FULL_GRID T` together with `SYMMETRY T` disables atomic -symmetry reduction but retains k-space inversion (time-reversal) reduction. Use both `SYMMETRY F` -and `FULL_GRID T` to obtain a strict full-mesh reference calculation. -``` - -### Atomic (space-group) symmetry reduction - -```{warning} -Atomic k-point symmetry reduction is experimental. Validate the energy, forces, stress, and any -other target property against an equivalent full-mesh calculation before using it for production. -``` - -Atomic symmetry reduction further groups regular-grid k-points that are related by operations of the -current atomic structure. Enable it with `SYMMETRY T`: - -```text -&KPOINTS - SCHEME MONKHORST-PACK 8 8 8 - SYMMETRY T - WAVEFUNCTIONS COMPLEX -&END KPOINTS -``` - -This combines the default time-reversal reduction with the additional atomic symmetry operations. -Complex wavefunctions are required for general atomic symmetry operations with nontrivial Bloch -phases. - -#### Compatible sampling sets - -Atomic symmetry reduction applies to regular Monkhorst--Pack and MacDonald meshes. It can also be -used with `SCHEME GENERAL`, provided that all explicit weights are equal and that the complete set -is closed under every requested symmetry operation. A nonuniform `GENERAL` list, including a band -path, should keep `SYMMETRY F`. - -#### Cell requirements - -For regular Monkhorst--Pack and MacDonald meshes, full atomic reduction currently requires a cell -matrix in the standard CP2K lower-triangular convention. If a full atomic reduction is requested for -a non-orthogonal cell or for a cell matrix outside that convention, CP2K warns and falls back to -[INVERSION_SYMMETRY_ONLY](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.INVERSION_SYMMETRY_ONLY). - -Defining the cell through [ABC](#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.ABC) and -[ALPHA_BETA_GAMMA](#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.ALPHA_BETA_GAMMA), or reading a suitable CIF -structure, lets CP2K construct the standard cell orientation from orientation-independent lattice -parameters. - -#### Symmetry backends - -[K290](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.SYMMETRY_BACKEND) is the established default backend. The -optional `SPGLIB` backend uses symmetry operations returned by spglib, including fractional -translations: - -```text -&KPOINTS - SCHEME MONKHORST-PACK 8 8 8 - SYMMETRY T - SYMMETRY_BACKEND SPGLIB - WAVEFUNCTIONS COMPLEX -&END KPOINTS -``` - -This option requires CP2K to be built with -[spglib](../../technologies/libraries.md#spglib-crystal-symmetries-tools). If `SYMMETRY_BACKEND` is -specified and -[SYMMETRY_REDUCTION_METHOD](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.SYMMETRY_REDUCTION_METHOD) is -omitted, the reduction method follows the selected backend. - -`SYMMETRY_REDUCTION_METHOD SPGLIB` together with `SYMMETRY_BACKEND K290` is a comparison mode: -SPGLIB proposes the k-point orbits, while K290 operations are used for the actual transformations. -It is primarily useful for validation and development rather than as a default production setup. - -#### Moving geometries - -For `GEO_OPT`, `CELL_OPT`, molecular dynamics, and related calculations, CP2K determines atomic -k-point symmetry from the current cell and coordinates rather than assuming that the initial -operations remain valid. The irreducible k-point set can consequently change as the geometry -evolves. A `SCHEME GENERAL` list must remain symmetry-closed at every step or it is rejected. - -When a geometry or cell optimization is intended to preserve the full space group, use the relevant -[KEEP_SPACE_GROUP](#CP2K_INPUT.MOTION.GEO_OPT.KEEP_SPACE_GROUP) setting. For `CELL_OPT`, see also -the discussion of [KEEP_SYMMETRY](#CP2K_INPUT.MOTION.CELL_OPT.KEEP_SYMMETRY) in -[](../optimization/geometry_and_cell_opt.md#constraints-cell-degrees-of-freedom-and-symmetry). - -#### Validation and troubleshooting - -For every new system or workflow, compare an atomic-symmetry-reduced calculation with the strict -full-mesh reference: - -```text -&KPOINTS - SCHEME MONKHORST-PACK 8 8 8 - SYMMETRY F - FULL_GRID T - WAVEFUNCTIONS COMPLEX -&END KPOINTS -``` - -[&DFT%PRINT%KPOINTS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.KPOINTS) prints k-point information and is -useful for checking the generated set. For further diagnostics, use -[VERBOSE](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.VERBOSE) and, where necessary, adjust -[EPS_SYMMETRY](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.EPS_SYMMETRY). The -[DEBUG_FULL_KPOINT_SYMMETRY](#CP2K_INPUT.FORCE_EVAL.DFT.KPOINTS.DEBUG_FULL_KPOINT_SYMMETRY) option -is intended for expert finite-difference debugging. +- +- [](hartree-fock/ri_kpoints) diff --git a/docs/methods/dft/pseudopotentials.md b/docs/methods/dft/pseudopotentials.md index 77a0b22503..22f07c90f9 100644 --- a/docs/methods/dft/pseudopotentials.md +++ b/docs/methods/dft/pseudopotentials.md @@ -1,80 +1,8 @@ # Pseudopotentials -Most GPW calculations in CP2K use norm-conserving Goedecker-Teter-Hutter ({term}`GTH`) -pseudopotentials. A pseudopotential removes chemically inactive core electrons from the explicit -electronic problem and represents their effect on the valence electrons through an effective -potential. This reduces the number of electrons and avoids the very hard core density that would -otherwise require extremely fine grids. +Unfortunately no one has gotten around to writing this page yet :-( -Pseudopotential files are selected in -[POTENTIAL_FILE_NAME](#CP2K_INPUT.FORCE_EVAL.DFT.POTENTIAL_FILE_NAME), and the actual potential is -selected for each atomic [KIND](#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND) with -[POTENTIAL](#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.POTENTIAL): - -```text -&FORCE_EVAL - &DFT - POTENTIAL_FILE_NAME GTH_POTENTIALS - &END DFT - &SUBSYS - &KIND O - POTENTIAL GTH-PBE-q6 - &END KIND - &KIND H - POTENTIAL GTH-PBE-q1 - &END KIND - &END SUBSYS -&END FORCE_EVAL -``` - -The suffix `q6` in `GTH-PBE-q6`, for example, means that six valence electrons are treated -explicitly. The chosen basis set should match this valence configuration; for oxygen, a common -matching basis is `DZVP-MOLOPT-GTH`. - -## Choosing a Pseudopotential - -Use a pseudopotential generated for the exchange-correlation functional family used in the -calculation. For example, `GTH-PBE-q6` is a natural choice for PBE calculations with oxygen. Mixing -functional families can be acceptable for exploratory work in some cases, but it is not a systematic -route to high accuracy. - -The CP2K data directory contains several pseudopotential libraries: - -- `GTH_POTENTIALS` contains widely used GTH potentials for common GPW calculations. -- `POTENTIAL_UZH` contains the UZH protocol GTH potentials designed to be used with matching UZH - basis sets. -- `NLCC_POTENTIALS` and `GTH_SOC_POTENTIALS` contain more specialized potentials. -- `ECP_POTENTIALS` contains effective core potentials for Gaussian integral based calculations. - -For new GPW production inputs, prefer a matching UZH protocol pair from `POTENTIAL_UZH` and -`BASIS_MOLOPT_UZH` when it is available for the element and functional family. The older -`GTH_POTENTIALS` library remains important for reproducing established calculations and for cases -where a matching UZH setup is not available. - -For all-electron calculations, use `POTENTIAL ALL` together with an all-electron basis set and the -GAPW method: - -```text -&KIND O - BASIS_SET SVP-MOLOPT-GGA-ae - POTENTIAL ALL -&END KIND -``` - -## Consistency Checks - -Useful checks when setting up a calculation are: - -- The basis set and pseudopotential should be available in the files named in the `DFT` section. -- The pseudopotential valence charge should match the basis set suffix where such a suffix is used. -- The exchange-correlation functional should be consistent with the pseudopotential family. -- For heavy elements, decide whether a large-core, medium-core, small-core, or all-electron - description is appropriate for the property of interest. - -For a tested minimal GPW input using GTH pseudopotentials, see -[](../../getting-started/first-calculation). - -## See Also +In the meantime, the following links might be helpful: - - @@ -82,4 +10,3 @@ For a tested minimal GPW input using GTH pseudopotentials, see - [](#Goedecker1996) - [](#Hartwigsen1998) - [](#Krack2005) -- [](#Iannuzzi2026) diff --git a/docs/methods/electronic_structure/band/index.md b/docs/methods/electronic_structure/band/index.md deleted file mode 100644 index 351b005307..0000000000 --- a/docs/methods/electronic_structure/band/index.md +++ /dev/null @@ -1,13 +0,0 @@ -# Band Structure - -This section describes methods for computing and analyzing electronic band structures in periodic -systems, including quasiparticle corrections such as GW. These calculations are commonly used to -study band gaps, dispersions, and the character of electronic states. - -```{toctree} ---- -titlesonly: -maxdepth: 2 ---- -gw -``` diff --git a/docs/methods/electronic_structure/dos.md b/docs/methods/electronic_structure/dos.md deleted file mode 100644 index 08283f4985..0000000000 --- a/docs/methods/electronic_structure/dos.md +++ /dev/null @@ -1,291 +0,0 @@ -# Density of States - -The density of states (DOS) counts how many Kohn-Sham states occur at a given energy. In practice it -is used together with band structures, occupations, and orbital projections to identify the -electronic states responsible for a material or molecular property. - -In electronic-structure analysis, DOS and projected DOS (PDOS) are most often used to answer -questions such as: - -- Is the system metallic, semiconducting, or insulating? A finite DOS at the Fermi level usually - indicates metallic behavior, while a gap around the band edges indicates an insulator or - semiconductor. -- Which atoms and orbitals form the valence-band maximum, conduction-band minimum, frontier - molecular orbitals, or states near the Fermi level? -- Are defect, dopant, adsorbate, or surface states inside the gap, and are they localized on - particular atoms? -- Which angular-momentum channels dominate a feature, for example transition-metal `d` states, - oxygen `p` states, or adsorbate frontier orbitals? -- How strong is orbital hybridization, such as metal--oxygen `d`--`p` mixing, substrate--adsorbate - coupling, or ligand-field splitting? -- How do strain, oxidation state, magnetic ordering, charging, adsorption, or structural relaxation - shift band edges and redistribute orbital character? - -DOS gives the total number of available states. PDOS decomposes the same spectrum into selected -atomic kinds, angular-momentum channels, individual components, atom lists, or real-space regions. -For this reason, total DOS is usually used to locate the energy windows of interest, while PDOS is -used to assign the chemical character of the peaks or band edges. - -```{important} -Most of the DOS/PDOS functionality described below, including the unified -`&DFT%PRINT%DOS` interface and the `&CURVE` subsection for broadened, directly plottable -DOS/PDOS curves, is only available in CP2K 2026.2 and later versions. The ordinary `.dos` and -`.pdos` outputs keep the traditional non-broadened data, while `&CURVE` requests additional -broadened curve output. -``` - -## Basic CP2K input - -For DFT calculations, DOS output is controlled by -[&DFT%PRINT%DOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS). Requesting this print section writes the -total DOS. Set [&PDOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.PDOS) under the same section to -additionally write projected DOS files. - -```text -&FORCE_EVAL - &DFT - &PRINT - &DOS - DELTA_E [eV] 0.01 - &CURVE - ENERGY_UNIT EV - ENERGY_ZERO AUTO - &BROADEN - WIDTH [eV] 0.1 - &END BROADEN - &END CURVE - &PDOS - COMPONENTS F - &END PDOS - &END DOS - &END PRINT - &END DFT -&END FORCE_EVAL -``` - -Useful input keywords are documented in the input reference: - -- [DELTA_E](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.DELTA_E): choose the energy-grid spacing. -- [NLUMO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.NLUMO): requested number of unoccupied states for - DOS/PDOS. -- [&CURVE](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.CURVE): request additional broadened, directly - plottable DOS/PDOS curve output. -- [ENERGY_UNIT](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.CURVE.ENERGY_UNIT): print curve energies in - Hartree or eV. -- [ENERGY_ZERO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.CURVE.ENERGY_ZERO): choose the reference energy - for curve output. -- [&BROADEN](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.CURVE.BROADEN): choose the line shape and - broadening width for curve output. -- [&PDOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.PDOS): request projected DOS on each element. -- [&LDOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.LDOS) and - [&R_LDOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.R_LDOS): request atom-list or real-space local - projected DOS. - -For PDOS, there are some additional controls: - -- [COMPONENTS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.PDOS.COMPONENTS): split angular-momentum - channels into individual components. This keyword also applies to `&LDOS` and `&R_LDOS`. - -```{note} -For diagonalization-based SCF calculations, the unoccupied states used for DOS/PDOS are those -available from the Kohn-Sham diagonalization, controlled by -[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS). In this case, `NLUMO` acts mainly as a lower -bound: CP2K may increase the number of additional MOs if needed, but not truncate unoccupied MOs -that are already available. In OT calculations, unoccupied states for DOS/PDOS are computed in a -separate post-SCF step. -``` - -### Choosing the energy reference - -Use [ENERGY_ZERO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.CURVE.ENERGY_ZERO) to make different curve -plots comparable. This setting applies to broadened curve output, while ordinary non-curve outputs -are not shifted by this setting. - -- `FERMI` is normally the appropriate zero for metals and smeared calculations. -- `HOCO` places the highest occupied crystal orbital at zero. It is often more convenient for - molecules, semiconductors, and insulators, especially when comparing DOS with band plots where the - valence-band maximum is set to 0 eV. -- `ABSOLUTE` prints the absolute Kohn-Sham eigenvalues. -- `AUTO` selects `FERMI` when smearing or fractional occupations are present, and `HOCO` otherwise. - -The curve output header reports both reference energies and the selected zero, for example: - -```text -# E(Fermi) = 0.223578 a.u. = 6.08391 eV -# E(HOCO) = 0.190000 a.u. = 5.17018 eV -# Energy zero: AUTO -> HOCO -``` - -When comparing several structures or charge states, choose the same energy-zero convention for all -curve plots. In spin-polarized calculations, the two spin channels use the same reference energy so -that alpha and beta curves remain on a common energy axis. If an absolute alignment is needed across -different cells or surfaces, additional electrostatic-potential alignment may be required; changing -the DOS zero alone is not a substitute for such an alignment. - -## Broadening, k-points, and gaps - -Electronic-structure features observed in DOS/PDOS, such as peak positions, band gaps, and peak -widths, can be affected by the calculation setup. Appropriate choices of the functional, basis set, -k-point sampling, smearing, unoccupied states, and broadening parameters are important for obtaining -a reliable interpretation of the electronic structure. - -The broadened curve output replaces each discrete eigenvalue by a normalized line shape. The -broadening [WIDTH](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.CURVE.BROADEN.WIDTH) is the full width at -half maximum (FWHM). The default value of 0.1 eV is a reasonable choice for most applications. -Smaller values can be useful for resolving narrow features, small gaps, spin splittings, or defect -states, whereas larger values mainly produce smoother curves and may hide such details. Curve output -requires `DELTA_E > 0`; if `DELTA_E <= 0`, CP2K skips the broadened curve output and prints a -warning. - -DOS and PDOS usually require a denser k-point mesh than calculations aimed only at total energies, -forces, or geometry optimization. A too sparse k-point mesh gives a DOS dominated by the discrete -sampling of the Brillouin zone, especially near the band edges or the Fermi level. Broadening helps -produce a smooth curve, but it should not be used as a substitute for insufficient k-point sampling. - -For molecular or very large supercell calculations with only the Gamma point, the broadened curve is -a representation of discrete levels. It can still be useful for assigning orbital character, but -peak widths are chosen mainly for visualization rather than for Brillouin-zone integration. - -## Interpreting PDOS - -With `&PDOS`, CP2K writes projected DOS, usually one file per atomic kind and spin channel. The -ordinary `.pdos` files contain state-resolved projected weights. If `&CURVE` is also requested, CP2K -additionally writes broadened PDOS curve files with a projected `total` column followed by -angular-momentum or component-resolved columns: - -```text -# Energy[eV] total s p d -``` - -With [`COMPONENTS T`](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.PDOS.COMPONENTS), the channels are split -into individual components: - -```text -# Energy[eV] total s py pz px ... -``` - -The `total` column in one PDOS curve file is the projected total for that atomic kind, not the total -DOS of the full system. Summing the projected totals over all kinds should reproduce the total DOS -up to numerical and output precision, provided that the same states and broadening are used. - -```{warning} -Component-resolved k-point PDOS with full k-point symmetry reduction should be interpreted with care, -because symmetry-reduced k-points can rotate the orbital components. It is suggested to disable -k-point symmetry when analyzing individual components. -``` - -Practical PDOS analysis usually proceeds by selecting an energy window and assigning the dominant -contributions: - -- band-edge states: compare the PDOS around the valence-band maximum and conduction-band minimum; -- defect or dopant levels: check whether in-gap peaks are localized on the defect atoms or nearby - host atoms; -- surface and adsorption states: compare slab atoms, adsorbate atoms, and bulk-like atoms; -- transition-metal compounds: inspect the relative positions and spin splitting of metal `d` and - ligand `p` channels; -- molecular frontier levels: identify which fragments contribute to HOMO/HOCO and LUMO/LUCO - features. - -For quantitative orbital populations, integrated PDOS values should be used with care because they -depend on the projection scheme, basis set, and chosen energy window. - -State-resolved k-point PDOS output is currently not available. K-point PDOS is accumulated with -k-point weights for the broadened curve output. - -### Projection used for PDOS - -CP2K's standard PDOS is a Löwdin-type projection in the atomic-orbital basis. For non-k-point -calculations, the molecular-orbital coefficients `C` are first transformed with the square root of -the overlap matrix `S`, - -$$ -\widetilde C = S^{\frac{1}{2}} C -$$ - -and the projected weight of a state is accumulated from $|\widetilde C_{\mu i}|^2$ over atomic -orbitals belonging to a given atomic kind and angular-momentum channel. This gives a positive, -orthogonalized AO decomposition of the DOS. It is not a Mulliken population analysis. - -For k-point calculations, CP2K performs the same Löwdin-type projection separately at each k point, -using the corresponding overlap matrix and Bloch MO coefficients. The projected contributions are -then accumulated with the k-point weights to form the broadened PDOS. - -## Plotting DOS/PDOS - -### Using gnuplot - -The broadened DOS and PDOS curve files can be plotted directly with [gnuplot](http://gnuplot.info/), -since comment lines starting with `#` are ignored. For example, if the first column is the energy -and the second column is the total DOS, a simple plot is - -```gnuplot -plot "project-curve-1.dos" using 1:2 with lines title "DOS" -``` - -The plotted energy range can be restricted directly in the `plot` command. For example, to show only -states within 5 eV of the chosen energy zero, - -```gnuplot -plot [-5:5] "project-curve-1.dos" using 1:2 with lines title "DOS" -``` - -Both the energy and DOS ranges can be limited in the same way: - -```gnuplot -plot [-5:5][0:*] "project-curve-1.dos" using 1:2 with lines title "DOS" -``` - -For PDOS curve files, different columns can be plotted together. For example, if the second column -is the kind-resolved total PDOS and the following columns are angular-momentum components, - -```gnuplot -plot [-5:5] "project-k1-curve-1.pdos" using 1:2 with lines title "total", \ - "" using 1:3 with lines title "s", \ - "" using 1:4 with lines title "p" -``` - -When comparing DOS/PDOS curves with band structures, use the same energy zero, for example `FERMI` -for metals or `HOCO` for many insulating and molecular systems. - -## Local projected DOS - -[&LDOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.LDOS) projects onto explicitly listed atoms. -[&R_LDOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS.R_LDOS) projects onto a real-space volume defined -relative to listed atoms. These outputs are useful for checking whether a DOS feature is localized -in a defect region, adsorbate, surface layer, or selected fragment.They are currently not -implemented for k-points. - -```{caution} -The definition of `LDOS` in CP2K is different from the real-space local density of states -$\rho(\mathbf{r}, E)$ often used in, for example, STM-related analysis. In this DOS/PDOS print -section, `LDOS` denotes a projected DOS for user-defined lists of atoms, i.e. a local PDOS over -selected atoms. `R_LDOS` further restricts the analysis to a user-defined spatial region around -selected atoms. These outputs are integrated projected quantities, not three-dimensional -real-space LDOS maps. -``` - -## XAS and XAS_TDP projected DOS - -XAS and XAS_TDP have their own dedicated [&PDOS](#CP2K_INPUT.FORCE_EVAL.DFT.XAS.PRINT.PDOS) print -sections. They are intentionally separate from the DFT [&DOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.DOS) -section because their output is used for spectral-feature analysis rather than ordinary ground-state -density-of-states analysis. - -For XAS calculations based on transition-potential or core-hole electronic structures, the projected -spectrum is computed from the XAS electronic structure. It can be used to inspect which atoms and -angular-momentum channels contribute to states relevant for the near-edge spectrum. The -interpretation is therefore tied to the core-excited or transition-potential state, not to the -ground-state DOS. - -For XAS_TDP, the distinction is stronger. The `.pdos` files reuse the standard PDOS projection and -file format, but the states being projected are linear-response orbitals and the energy column -represents excitation energies. Occupation numbers and references to molecular orbitals in the -generic PDOS format should not be interpreted as ordinary ground-state Kohn-Sham occupations. - -A typical XAS_TDP use is to assign intense spectral features to atomic or orbital character, for -example to distinguish metal-centered, ligand-centered, or mixed transitions. In this context, -`DELTA_E` and `&CURVE` remain useful plotting controls, while ordinary DFT-DOS concepts such as -Fermi-level alignment, HOCO alignment, or total DOS are usually not the relevant analysis target. -See [&XAS%PRINT%PDOS](#CP2K_INPUT.FORCE_EVAL.DFT.XAS.PRINT.PDOS) and -[&XAS_TDP%PRINT%PDOS](#CP2K_INPUT.FORCE_EVAL.DFT.XAS_TDP.PRINT.PDOS) for the corresponding input -sections. diff --git a/docs/methods/electronic_structure/index.md b/docs/methods/electronic_structure/index.md deleted file mode 100644 index 03a0947149..0000000000 --- a/docs/methods/electronic_structure/index.md +++ /dev/null @@ -1,19 +0,0 @@ -# Electronic-structure Analysis - -This section collects documentation for analyzing the electronic structure obtained from CP2K -calculations. These analyses are typically based on Kohn-Sham eigenvalues, occupations, -wavefunctions, orbital projections, or related post-SCF quantities, and are used to interpret band -edges, frontier orbitals, metallicity, defect states, orbital character, and related -electronic-structure features. - -```{toctree} ---- -titlesonly: -maxdepth: 2 ---- -molecular_orbitals -band/index -dos -population/index -wannier90 -``` diff --git a/docs/methods/electronic_structure/molecular_orbitals.md b/docs/methods/electronic_structure/molecular_orbitals.md deleted file mode 100644 index fd7172a924..0000000000 --- a/docs/methods/electronic_structure/molecular_orbitals.md +++ /dev/null @@ -1,448 +0,0 @@ -# Molecular orbitals output - -CP2K can write Kohn--Sham molecular orbital (MO) information in several formats. These outputs serve -different purposes: some are convenient for quick inspection in the standard output, some are -intended for visualization, and some provide enough basis-set information for external -post-processing. - -The most useful choices are: - -- **Text MO information** ([&MO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO)): inspect MO energies, - occupations, and AO coefficients in the output file. This is useful for small systems or - debugging, but files can become large if eigenvectors are printed. -- **Molden file** ([&MO_MOLDEN](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_MOLDEN)): visualize Gamma-only - orbitals with external tools. Molden output is not available for k-point calculations, but CP2K - can optionally write cell and pseudopotential metadata. -- **K-point MO dump** ([&MO_KP](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_KP)): export MO information for - k-point calculations in the CP2K-specific `.mokp` text format, including k-points, eigenvalues, - occupations, complex MO coefficients, and AO information. -- **TREXIO file** ([&TREXIO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.TREXIO)): export orbital information - in TREXIO HDF5 format for interoperability with quantum-chemistry post-processing tools. This - requires TREXIO support in the CP2K build. -- **MO cube files** ([&MO_CUBES](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_CUBES)): visualize selected - orbitals on a real-space grid. This is useful for frontier-orbital plots, but may produce many - large files. -- **MO openPMD files** ([&MO_OPENPMD](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_OPENPMD)): write - grid-based orbital data in openPMD format. This is more suitable for structured, possibly large - grid data than plain cube files. - -## Text MO information - -The [&MO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO) print section writes MO information to a text file. -It is most useful when you want to inspect a limited number of orbitals, their energies, -occupations, and optionally their AO coefficients. - -```text -&FORCE_EVAL - &DFT - &PRINT - &MO - ENERGIES T - OCCUPATION_NUMBERS T - COEFFICIENTS F - MO_INDEX_RANGE 1 -1 - NDIGITS 6 - &END MO - &END PRINT - &END DFT -&END FORCE_EVAL -``` - -Useful controls include: - -- [ENERGIES](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO.ENERGIES), - [OCCUPATION_NUMBERS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO.OCCUPATION_NUMBERS), and - [COEFFICIENTS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO.COEFFICIENTS): choose which parts of the MO - information are printed. -- [MO_INDEX_RANGE](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO.MO_INDEX_RANGE): restrict the printed orbital - range. Use `-1` as the last index to print all available orbitals. -- [CARTESIAN](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO.CARTESIAN): print coefficients in the Cartesian - basis instead of the default spherical basis. -- [CARTESIAN_OVERLAP](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO.CARTESIAN_OVERLAP): print the Cartesian - overlap matrix together with Cartesian MO coefficients. - -For diagonalization calculations, unoccupied orbitals must be available through -[ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.ADDED_MOS). For OT calculations, CP2K can generate the -requested virtual orbitals for printing through the OT eigensolver. - -### Interpreting MO energies and energy gaps - -The MO energies printed by CP2K are one-particle eigenvalues of the chosen electronic-structure -method. They are useful for comparing orbital orderings, occupations, frontier orbitals, and -k-point-resolved band structures. However, they should not in general be interpreted as directly -measurable quantities. Experimental observables such as ionization potentials, electron affinities, -redox potentials, optical excitation energies, and quasiparticle gaps involve total-energy -differences, many-body effects, structural or environmental relaxation, or other physical -contributions that are not captured by a simple one-particle eigenvalue alone. - -For finite systems, the HOMO--LUMO gap is the difference between the lowest unoccupied and highest -occupied MO eigenvalues. For periodic k-point calculations, the relevant band gap is obtained by -comparing the valence-band maximum and conduction-band minimum over all k-points and spin channels; -the minimum gap may be indirect. In metallic or smeared calculations, occupations around the Fermi -level can make a HOMO--LUMO or band-gap interpretation ambiguous. - -The numerical value of an eigenvalue gap depends on the exchange-correlation functional, basis set, -pseudopotential, spin treatment, k-point sampling, and the number and quality of available -unoccupied states. - -```{tip} -The overall phase of an individual molecular orbital is arbitrary. Therefore, a sign flip of a -single MO, or a phase rotation in a complex k-point calculation, is not by itself a physical -difference. Post-processing tools and regression tests should compare phase-invariant quantities -when appropriate. -``` - -## Molden file for Gamma-only calculations - -[&MO_MOLDEN](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_MOLDEN) writes the orbitals in Molden format. This -is the most convenient format for visualizing molecular orbitals from Gamma-only calculations. - -```text -&FORCE_EVAL - &DFT - &PRINT - &MO_MOLDEN - NDIGITS 9 - UNIT ANGSTROM - WRITE_CELL T - WRITE_PSEUDO T - MARK_GHOST T - NLUMO 5 - &END MO_MOLDEN - &END PRINT - &END DFT -&END FORCE_EVAL -``` - -The Molden format was originally designed for molecular systems. CP2K therefore adds optional -metadata that is useful for periodic or pseudopotential calculations: - -- [WRITE_CELL](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_MOLDEN.WRITE_CELL): write a `[Cell]` block with - the simulation-cell vectors. -- [WRITE_PSEUDO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_MOLDEN.WRITE_PSEUDO): write a `[Pseudo]` block - with effective nuclear charges. -- [MARK_GHOST](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_MOLDEN.MARK_GHOST): mark ghost atoms in the - `[Atoms]` block by setting their atomic number to zero. -- [NLUMO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_MOLDEN.NLUMO): include a selected number of unoccupied - orbitals. `0` means no virtual orbitals, and `-1` means all available virtual orbitals. -- [GTO_KIND](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_MOLDEN.GTO_KIND): choose spherical or Cartesian - Gaussian functions. The default is spherical. - -A shortened Molden file written with `WRITE_CELL` and `WRITE_PSEUDO` looks like: - -```text -[Molden Format] -[Cell] Angs - 3.574965 0.000000 0.000000 - 0.000000 3.574965 0.000000 - 0.000000 0.000000 3.574965 -[Atoms] Angs -C 1 6 0.000000 -0.000000 0.000000 -C 2 6 2.681237 0.893728 2.681237 -... -[Pseudo] -C 1 4 -C 2 4 -... -[GTO] - 1 0 - s 5 1.00 - 5.605330752 0.111532882 - 2.113016391 0.153142194 -... -[MO] -Ene= -3.5996287670E-01 -Spin= Alpha -Occup= 2.0000000 - 1 2.155619005E-01 - 2 1.904995482E-03 -... -``` - -Here `[Cell]` and `[Pseudo]` are CP2K extensions to the original Molden format. The `[GTO]` block -contains the Gaussian basis information, and the `[MO]` block contains the orbital energy, spin, -occupation, and AO coefficients of each printed orbital. - -```{note} -`WRITE_PSEUDO` already writes the effective nuclear charge of ghost atoms as zero. Therefore, -`MARK_GHOST` is mainly needed when a visualization or post-processing tool relies on the atomic -number in the `[Atoms]` block rather than the `[Pseudo]` block. -``` - -```{note} -Molden output is not available for k-point calculations. Use -[&MO_KP](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_KP) instead. -``` - -## K-point MO output: `.mokp` - -From version 2026.2, CP2K starts to write `.mokp` text format for k-point calculations through -[&MO_KP](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_KP). This format is intended for post-processing tools -that need the k-point-resolved MO coefficients together with enough AO information to interpret -them. - -```text -&FORCE_EVAL - &DFT - &PRINT - &MO_KP - AO_EXPORT_TYPE GTO_BASIS - NDIGITS 9 - UNIT ANGSTROM - &END MO_KP - &END PRINT - &END DFT -&END FORCE_EVAL -``` - -The two AO export modes target different post-processing workflows: - -- `AO_EXPORT_TYPE GTO_BASIS` writes a compact GTO basis definition. The post-processing code - reconstructs the overlap matrix, including its k-point dependence. -- `AO_EXPORT_TYPE OVERLAP_MATRIX` writes the explicit overlap matrix $S(k)$ for each k-point. This - produces larger files but avoids reconstructing the AO overlap externally. - -A `.mokp` file contains: - -- cell vectors, atomic positions, nuclear charges, effective nuclear charges, and AO ranges; -- the k-point list and k-point weights; -- eigenvalues and occupations for each k-point and spin channel; -- real and, when needed, imaginary parts of the MO coefficient matrix; -- either a GTO basis definition or explicit overlap matrices, controlled by - [AO_EXPORT_TYPE](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_KP.AO_EXPORT_TYPE). - -A shortened `.mokp` file looks like: - -```text -# CP2K_KPOINT_MO_DUMP, Version 2.0 -# All energies in Hartree, lengths in Angstrom, k-points in fractional reciprocal coords -# DIMENSIONS: natom nspins nao nkp = 8 1 104 14 -# NMO = 20 -# USE_REAL_WFN = F -# AO_EXPORT_TYPE = GTO_BASIS -# SPARSE_THRESHOLD = 1.00000E-09 -# CELL_VECTORS [Angstrom] - 3.574965 0.000000 0.000000 - 0.000000 3.574965 0.000000 - 0.000000 0.000000 3.574965 -# ATOM_LIST: Atom_ID Element Z_nuc Z_eff X [Ang] Y [Ang] Z [Ang] First_AO Last_AO - 1 C 6 4 0.000000 -0.000000 0.000000 1 13 -... -# KPOINT_LIST: ikp kx ky kz weight - 1 -3.33333333E-01 -3.33333333E-01 -3.33333333E-01 7.40740741E-02 -... -# GTO_BASIS (spherical, MOLDEN convention for contraction coefficients) - 1 0 -s 5 1.00 - 5.605330752E+00 1.115328819E-01 -... -# BEGIN_KPOINT_SPIN ikp ispin = 1 1 -# EIGENVALUES - -2.634414483E-01 -1.634039635E-01 -1.633988780E-01 -1.633988754E-01 -... -# OCCUPATIONS - 2.000000000E+00 2.000000000E+00 2.000000000E+00 2.000000000E+00 -... -# MO_COEFF_RE (Sparse: mo_index ao_index value) - 1 1 1.152519336E-01 - 1 2 6.519198415E-03 -... -# MO_COEFF_IM (Sparse: mo_index ao_index value) - 1 1 -1.607824559E-01 - 1 2 -8.895941146E-03 -... -``` - -```{note} -`&MO_KP` is only active for k-point calculations. For Gamma-only calculations, use `&MO_MOLDEN`, -`&MO`, or `&MO_CUBES` depending on the intended use. -``` - -## TREXIO HDF5 file - -```{important} -Printing TREXIO file requires CP2K to be built with -[TREXIO](../../technologies/libraries.md#trexio-unified-computational-chemistry-format) and -[HDF5](../../technologies/libraries.md#hdf5) support. -``` - -[&TREXIO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.TREXIO) writes orbital information in the -[TREXIO](https://trex-coe.github.io/trexio/) format. CP2K writes the HDF5 backend and appends the -`.h5` suffix to the requested filename. If -[FILENAME](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.TREXIO.FILENAME) is not set explicitly, the output file -is named `-TREXIO.h5`. - -```text -&FORCE_EVAL - &DFT - &PRINT - &TREXIO - FILENAME orbitals - CARTESIAN F - &END TREXIO - &END PRINT - &END DFT -&END FORCE_EVAL -``` - -Useful controls include: - -- [FILENAME](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.TREXIO.FILENAME): choose the body of the `.h5` output - filename. -- [CARTESIAN](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.TREXIO.CARTESIAN): store the MOs in the Cartesian - basis instead of the default spherical basis. -- [FULL_KPOINT_GRID](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.TREXIO.FULL_KPOINT_GRID): for symmetry-reduced - k-point calculations, export MOs on the full unreduced k-point grid instead of only the - irreducible grid. -- [REUSE_SCF_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.TREXIO.REUSE_SCF_MOS): when `FULL_KPOINT_GRID` is - active, try to reconstruct the full-grid MO coefficients from the symmetry-reduced SCF orbitals - before falling back to a full-grid diagonalization. - -The resulting file, here `orbitals.h5`, stores the information in a structured binary format rather -than as a plain text file. It contains system metadata, nuclear coordinates and effective charges, -cell and periodic-boundary information, electron numbers, basis and AO metadata, and canonical MO -information such as MO coefficients, energies, occupations, and spin labels. For k-point -calculations, CP2K also writes the k-point information and, when needed, the imaginary part of the -MO coefficients. - -A TREXIO file is binary, so the useful "file output example" is its HDF5 layout rather than raw text -content. For example, inspecting the file with an HDF5 tool shows groups and datasets such as: - -```shell -$ h5ls orbitals.h5 -metadata Group -nucleus Group -cell Group -pbc Group -electron Group -state Group -basis Group -ao Group -ecp Group -mo Group - -$ h5ls orbitals.h5/mo -coefficient Dataset {ao_num, mo_num} -energy Dataset {mo_num} -occupation Dataset {mo_num} -spin Dataset {mo_num} -type Dataset {...} -... -``` - -## MO cube files - -[&MO_CUBES](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_CUBES) writes selected orbitals on a real-space grid -in [cube format](https://paulbourke.net/dataformats/cube/). This is mainly useful for visualizing -frontier orbitals, defect states, adsorbate states, or localized molecular orbitals. - -```text -&FORCE_EVAL - &DFT - &PRINT - &MO_CUBES - NHOMO 2 - NLUMO 5 - STRIDE 2 2 2 - &END MO_CUBES - &END PRINT - &END DFT -&END FORCE_EVAL -``` - -Useful controls include: - -- [NHOMO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_CUBES.NHOMO) and - [NLUMO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_CUBES.NLUMO): choose how many occupied and unoccupied - orbitals are written. -- [HOMO_LIST](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_CUBES.HOMO_LIST): request specific occupied - orbitals and override `NHOMO`. -- [STRIDE](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_CUBES.STRIDE): reduce the grid resolution to make - files smaller. The default value is `2 2 2`, so only every second grid point is written along each - direction, corresponding to about one eighth of the native grid points. -- [MAX_FILE_SIZE_MB](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_CUBES.MAX_FILE_SIZE_MB): let CP2K choose a - suitable stride to limit cube-file size. -- [WRITE_CUBE](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_CUBES.WRITE_CUBE): compute eigenvalues while - suppressing cube-file writing when set to false. - -Each selected orbital is written to a separate cube file. The file name contains the MO index and -spin channel, for example `PROJECT-WFN_00016_1-1_0.cube` for MO 16, spin 1. A shortened cube file -looks like: - -```text --Quickstep- - WAVEFUNCTION 16 spin 1 i.e. HOMO - 0 - 8 0.000000 0.000000 0.000000 - 36 0.187500 0.000000 0.000000 - 36 0.000000 0.187500 0.000000 - 36 0.000000 0.000000 0.187500 - 6 0.000000 0.000000 -0.000000 0.000000 - 6 0.000000 2.681237 0.893728 2.681237 -... - 1.23456E-07 -2.34567E-07 3.45678E-07 -4.56789E-07 5.67890E-07 -6.78901E-07 -... -``` - -The first two lines are comments. The following lines define the grid origin, grid dimensions, and -grid vectors, followed by the atom list and then the real-space values of the selected orbital. - -```{note} -CP2K writes the real-space orbital values in fixed-width `E13.5` fields following the -[Gaussian cube file convention](https://gaussian.com/cubegen/). Some downstream cube-file parsers -assume this fixed-width layout rather than only whitespace-separated floating-point values, so the -formatting should be preserved when cube files are post-processed or rewritten. -``` - -Cube files can become very large, especially for large cells or when many orbitals are requested. -For large grid-based orbital data, [&MO_OPENPMD](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_OPENPMD) may be -more appropriate. - -## MO openPMD file - -```{important} -Printing openPMD file requires CP2K to be built with -[openPMD](../../technologies/libraries.md#openpmd-structured-output) support. -``` - -[&MO_OPENPMD](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_OPENPMD) writes selected molecular orbitals on the -real-space grid in the openPMD format. Similar to -[&MO_CUBES](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_CUBES), it is mainly intended for grid-based -visualization or post-processing of selected orbitals rather than for exporting AO-basis MO -coefficients. Compared with plain cube files, openPMD is better suited for structured and -potentially large data, supports parallel I/O through the openPMD backend, and can store the data in -formats such as ADIOS2 BP files depending on the openPMD configuration. - -```text -&FORCE_EVAL - &DFT - &PRINT - &MO_OPENPMD - NHOMO 1 - NLUMO 5 - STRIDE 2 2 2 - &END MO_OPENPMD - &END PRINT - &END DFT -&END FORCE_EVAL -``` - -The most relevant options are [NHOMO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_OPENPMD.NHOMO), -[NLUMO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_OPENPMD.NLUMO), and -[HOMO_LIST](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_OPENPMD.HOMO_LIST), which select the orbitals to be -written. [STRIDE](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_OPENPMD.STRIDE) reduces the grid resolution -and therefore the output size. More advanced openPMD runtime options can be passed through -[OPENPMD_CFG](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_OPENPMD.OPENPMD_CFG) or -[OPENPMD_CFG_FILE](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_OPENPMD.OPENPMD_CFG_FILE). - -## Choosing an output format - -- Use [&MO_MOLDEN](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_MOLDEN) when the calculation is Gamma-only - and the goal is visualization in common molecular-orbital viewers. -- Use [&MO_KP](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_KP) when the calculation uses k-points and a - post-processing tool needs k-point-resolved coefficients. -- Use [&TREXIO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.TREXIO) when a structured HDF5 orbital file is - needed for interoperability with external quantum-chemistry tools. -- Use [&MO_CUBES](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_CUBES) or - [&MO_OPENPMD](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO_OPENPMD) for real-space visualization of a small - number of selected orbitals. -- Use [&MO](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.MO) for compact textual inspection and debugging. diff --git a/docs/methods/electronic_structure/population/index.md b/docs/methods/electronic_structure/population/index.md deleted file mode 100644 index 5eff908088..0000000000 --- a/docs/methods/electronic_structure/population/index.md +++ /dev/null @@ -1,13 +0,0 @@ -# Population and atomic charges - -This section describes methods for assigning and analyzing atomic charges from the electronic -structure. The resulting charges are useful for interpreting charge transfer and electrostatic -interactions, but they depend on the chosen partitioning or fitting scheme. - -```{toctree} ---- -titlesonly: -maxdepth: 2 ---- -resp -``` diff --git a/docs/methods/electronic_structure/wannier90.md b/docs/methods/electronic_structure/wannier90.md deleted file mode 100644 index 6ace2b2621..0000000000 --- a/docs/methods/electronic_structure/wannier90.md +++ /dev/null @@ -1,160 +0,0 @@ -# Wannier90 interface - -CP2K can generate the input and matrix files required by [Wannier90](https://wannier.org/) through -[&WANNIER90](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.WANNIER90). The interface is experimental. It prepares -the k-point mesh, eigenvalues, and overlap matrices from a periodic Quickstep calculation; the -subsequent construction and use of Wannier functions are performed by Wannier90. - -Wannier90 requires a complete, uniformly weighted k-point mesh with its nearest-neighbour -connectivity. A high-symmetry band path is not a suitable input mesh. See [](../dft/k-points) for -k-point sampling and convergence. - -## Basic workflow - -1. Run a periodic, diagonalization-based SCF calculation with a converged k-point mesh and enough - bands for the intended Wannierization. -1. Enable `&DFT%PRINT%WANNIER90`. CP2K writes the Wannier90 input and data files. -1. Add the Wannier90 settings specific to the calculation, such as projections, disentanglement - windows, or post-processing options, to the generated `.win` file, then run Wannier90 with the - same seed name. - -For example, the following exports a four-function Wannierization using the k-point mesh already -used by the SCF calculation: - -```text -&FORCE_EVAL - &DFT - &KPOINTS - SCHEME MONKHORST-PACK 6 6 6 - &END KPOINTS - &PRINT - &WANNIER90 - SEED_NAME silicon - KPOINTS_SOURCE SCF - WANNIER_FUNCTIONS 4 - ADDED_MOS 4 - &END WANNIER90 - &END PRINT - &END DFT -&END FORCE_EVAL -``` - -[WANNIER_FUNCTIONS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.WANNIER90.WANNIER_FUNCTIONS) sets the number of -Wannier functions. [ADDED_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.WANNIER90.ADDED_MOS) provides -additional bands for the export, and -[EXCLUDE_BANDS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.WANNIER90.EXCLUDE_BANDS) can remove selected bands -from it. Choose the exported band window and the subsequent Wannier90 settings for the particular -material and target property. - -## Generated files - -With `SEED_NAME silicon`, CP2K writes the following Wannier90 files: - -- `silicon.win`: a starting Wannier90 input file containing the cell, atomic positions, exported - band count, and k-point mesh; -- `silicon.mmn`: overlap matrices between neighbouring k-points; -- `silicon.eig`: eigenvalues for the exported bands; and -- `silicon.amn`: an identity projection matrix, only when `USE_BLOCH_PHASES T` is used. - -CP2K regenerates these files when the calculation is run. Preserve a separate copy of a completed -Wannier90 input file, or add project-specific settings after the CP2K export has finished. - -## Selecting the k-point source - -[KPOINTS_SOURCE](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.WANNIER90.KPOINTS_SOURCE) selects how CP2K builds -the export mesh. - -### Use the SCF mesh - -`KPOINTS_SOURCE SCF` uses the k-point mesh from `&DFT%KPOINTS`. It supports explicit Gamma, -Monkhorst--Pack, MacDonald, and equally weighted `GENERAL` meshes, and is the preferred choice when -the Wannier90 export should match the SCF calculation: - -```text -&DFT - &KPOINTS - SCHEME MONKHORST-PACK 6 6 6 - &END KPOINTS - &PRINT - &WANNIER90 - KPOINTS_SOURCE SCF - ... - &END WANNIER90 - &END PRINT -&END DFT -``` - -`KPOINTS_SOURCE SCF` requires an active `&DFT%KPOINTS` section. For an explicit `GENERAL` mesh, the -points must have equal weights and must form a complete mesh from which Wannier90 connectivity can -be constructed. If CP2K cannot infer the mesh dimensions, set -[MP_GRID](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.WANNIER90.MP_GRID) explicitly. - -When the SCF calculation used k-point symmetry reduction, CP2K regenerates the corresponding full -mesh for the export. Wannier90 needs that full mesh even though the SCF calculation solved only its -irreducible subset. - -### Use a separate Monkhorst--Pack mesh - -`KPOINTS_SOURCE MP_GRID` is the historical default. It builds a full Monkhorst--Pack mesh from -[MP_GRID](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.WANNIER90.MP_GRID), independently of the SCF k-point -setup: - -```text -&PRINT - &WANNIER90 - KPOINTS_SOURCE MP_GRID - MP_GRID 6 6 6 - ... - &END WANNIER90 -&END PRINT -``` - -This path performs the necessary full-mesh diagonalizations for the Wannier90 files. It can be used -when the SCF calculation is Gamma-only or when the export mesh intentionally differs from the SCF -mesh, but using a separately chosen mesh requires its own convergence assessment. - -## Reusing SCF orbitals - -With `KPOINTS_SOURCE SCF`, [REUSE_SCF_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.WANNIER90.REUSE_SCF_MOS) -is enabled by default. CP2K reuses the SCF orbital coefficients directly when the SCF mesh is -already complete. It can also reconstruct some time-reversal and atomic-symmetry-related points from -a symmetry-reduced SCF mesh. - -```{note} -SCF orbital reuse requires all relevant symmetry k-point data to be available within one k-point -parallel group. If the SCF calculation distributes k-points over multiple groups, CP2K cannot -currently collect the orbitals across those groups and instead falls back to a full-mesh -diagonalization for the Wannier90 files. - -Set `PARALLEL_GROUP_SIZE 0` to keep all MPI processes in one k-point group and enable the reuse -path. This disables parallelization over k-points, however, so it is a compatibility setting for -SCF MO reuse rather than a general performance recommendation. -``` - -When the SCF k-point data are available, CP2K can reuse orbitals directly from a complete SCF mesh -or reconstruct missing points from a symmetry-reduced mesh. A symmetry-reconstructed export window -must contain complete degenerate subspaces. If the window cuts through a degenerate subspace, CP2K -falls back to a full-mesh diagonalization before writing the Wannier90 files. This preserves a -well-defined exported subspace. - -[VALIDATE_REUSE_SCF_MOS](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.WANNIER90.VALIDATE_REUSE_SCF_MOS) builds a -full-mesh reference and compares it with the reconstructed orbitals. It is expensive and intended -for development and diagnostic use, not routine production calculations. - -## Bloch phases and projections - -[USE_BLOCH_PHASES](#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.WANNIER90.USE_BLOCH_PHASES) applies the CP2K -Bloch-phase gauge and writes an identity `.amn` projection file. It is valid only when -`WANNIER_FUNCTIONS` equals the number of exported bands. Disentanglement calculations, or any case -with fewer Wannier functions than exported bands, still require explicit Wannier90 projections. - -## Limitations - -The CP2K Wannier90 interface is experimental. In particular: - -- use a complete k-point mesh rather than a band path; -- verify the convergence of the SCF and export meshes for the target quantity; -- inspect CP2K output when exporting from a symmetry-reduced SCF mesh, since CP2K may reconstruct - the missing orbitals or fall back to full-mesh diagonalization; and -- consult the Wannier90 documentation for localization, projection, disentanglement, interpolation, - and post-processing settings that are not controlled by CP2K. diff --git a/docs/methods/machine_learning/index.md b/docs/methods/machine_learning/index.md index f3ae029b1e..004f3c7a6e 100644 --- a/docs/methods/machine_learning/index.md +++ b/docs/methods/machine_learning/index.md @@ -6,7 +6,6 @@ titlesonly: maxdepth: 2 --- nequip -mace nnp pao-ml deepmd diff --git a/docs/methods/machine_learning/mace.md b/docs/methods/machine_learning/mace.md deleted file mode 100644 index 7e3bf66da5..0000000000 --- a/docs/methods/machine_learning/mace.md +++ /dev/null @@ -1,60 +0,0 @@ -# MACE - -MACE is a framework for building interatomic potentials using higher-order equivariant -message-passing neural networks. The methodology is described in detail in the literature by Batatia -et al. (2022). - -**Note:** Running MACE requires a CP2K build with LibTorch support - -Like the [NequIP/Allegro](https://manual.cp2k.org/trunk/methods/machine_learning/nequip.html) -interface, CP2K runs MACE models through the generic LibTorch interface: a trained MACE model is -exported once to a self-contained TorchScript file (`.pth`), which CP2K then loads and evaluates at -runtime. No Python interpreter is involved during the simulation. - -## Exporting a MACE model for CP2K - -Wraps a trained MACE model (`.model`) and compiles it to CP2K-loadable TorchScrip file with the -helper script `cp2k/tools/mace/create_cp2k_model.py`: - -```shell -python create_cp2k_model.py my_mace.model --dtype float64 -# -> writes my_mace.model-cp2k.pth -``` - -This conversion only needs to be performed once on a machine with both `torch` and `mace` installed. -The resulting `*.pth` file uses the same tensor and metadata format as the NequIP interface (inputs -`pos`, `edge_index`, `edge_cell_shift`, `cell`, `atom_types`; outputs `atomic_energy`, `forces`, -`virial`) and embeds the metadata (`num_types`, `r_max`, `type_names`, `model_dtype`) that CP2K -reads to build the neighbour graph. The `torch` version used for export must be compatible with the -LibTorch version linked into CP2K. - -## Input Section - -Inference is configured through the [MACE](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.MACE) -section within the `&NONBONDED` forcefield parameters: - -```text -&FORCEFIELD - &NONBONDED - &MACE - ATOMS Cu - POT_FILE_NAME MACE/my_mace.model-cp2k.pth - &END MACE - &END NONBONDED -&END FORCEFIELD -``` - -- [ATOMS](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.MACE.ATOMS): a list of elements/kinds; the - mapping to the model type list must be consistent with the coordinates in `&COORDS`/`&TOPOLOGY`. -- [POT_FILE_NAME](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.MACE.POT_FILE_NAME): path to the - exported MACE model. - -MACE is a message-passing model with a non-local receptive field. As with NequIP, the interface -evaluates the full system on every MPI rank and divides the energy, forces, and virial by the number -of ranks. - -## Further Resources - -- **MACE:** Paper [](#Batatia2022) and source code at - [github.com/ACEsuit/mace](https://github.com/ACEsuit/mace). -- **e3nn:** For an introduction to Euclidean neural networks, visit [e3nn.org](https://e3nn.org). diff --git a/docs/methods/machine_learning/nequip.md b/docs/methods/machine_learning/nequip.md index 04a8a04e1a..b9f30f6302 100644 --- a/docs/methods/machine_learning/nequip.md +++ b/docs/methods/machine_learning/nequip.md @@ -1,86 +1,76 @@ -# NequIP and Allegro +# Nequip and Allegro -NequIP and Allegro are frameworks designed for developing interatomic potentials for molecular -dynamics simulations using deep equivariant neural networks. The methodology and recent -high-performance upgrades are described in detail in the literature ([](#Batzner2022), -[](#Musaelian2023), [](#Tan2025)). +This +[Colab tutorial](https://colab.research.google.com/github/gabriele16/cp2k/blob/nequip-cp2k-colab/colab/allegro-cp2k-tutorial.ipynb) +illustrates how to train an equivariant neural network interatomic potential for bulk water using +the Allegro framework. You will learn how to train a model, deploy it in production, and run +molecular dynamics simulations in CP2K. The training and inference will be carried out on the GPU +provided by the Colab environment. -The CP2K interface is compatible with models trained and compiled with NequIP version >= 0.7.0, and -it is consistent with the LAMMPS `pair_nequip_allegro` (v0.7.0) integration. +Allegro is designed for constructing highly accurate and scalable interatomic potentials for +molecular dynamics simulations. The methodology is described in detail in this paper +([](#Musaelian2023)). An open-source package that implements +[Allegro](https://github.com/mir-group/allegro), built on the +[Nequip framework](https://github.com/mir-group/nequip) was developed by the Allegro and NequIP +authors, A. Musaelian, S. Batzner, A. Johansson, L. Sun, C. J. Owen, M. Kornbluth, B. Kozinsky. ## Input Section -Inference in CP2K has been unified and is configured entirely through the -[NEQUIP](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.NEQUIP) section within the `&NONBONDED` -forcefield parameters. - -An example of the input configuration: - -```text -&FORCEFIELD - &NONBONDED - &NEQUIP - MODEL_TYPE NEQUIP # possible choices are NEQUIP or ALLEGRO - ATOMS H O - POT_FILE_NAME NequIP/waterscan-neq0.16.nequip.pth - UNIT_ENERGY eV - UNIT_FORCES eV*angstrom^-1 - UNIT_LENGTH angstrom - &END NEQUIP - &END NONBONDED -&END FORCEFIELD +Inference in CP2K is performed through the +[NEQUIP](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.NEQUIP) and +[ALLEGRO](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ALLEGRO) sections. As an example, the +relevant section for Allegro (or similarly for NequIP) is: +```none +&ALLEGRO + ATOMS Si + PARM_FILE_NAME Allegro/si-deployed.pth + UNIT_COORDS angstrom + UNIT_ENERGY eV + UNIT_FORCES eV*angstrom^-1 +&END ALLEGRO ``` -- [MODEL_TYPE](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.NEQUIP.MODEL_TYPE): Specifies the - architecture of the loaded model (`NEQUIP` or `ALLEGRO`). -- [ATOMS](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.NEQUIP.ATOMS): Expects a list of - elements/kinds. -- [POT_FILE_NAME](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.NEQUIP.POT_FILE_NAME): The path to - the NequIP/Allegro model. -- **`UNIT_*`**: These tags explicitly define the units for the model's internal lengths, energies, - and forces. +where the `si-deployed.pth` refers to the PyTorch model that was deployed using the Allegro +framework, and the `UNIT` tags refer to the units of the coordinates, energy and forces of the model +itself. An example for the full input file can be found in the +[Colab tutorial](https://colab.research.google.com/github/gabriele16/cp2k/blob/nequip-cp2k-colab/colab/allegro-cp2k-tutorial.ipynb) +and on the regtests, see +[Allegro_si_MD.inp](https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-allegro/Allegro_si_MD.inp) -Full example input files demonstrating production-ready molecular dynamics setups can be found in -the CP2K regression tests directory: +### Input details -- `tests/Fist/regtest-nequip/water-bulk.inp` -- `tests/Fist/regtest-allegro/water-bulk.inp` +The tag [ATOMS](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ALLEGRO.ATOMS) expects a list of +elements/kinds in a way and order that is consistent with the YAML file of NequIP and Allegro. If +this is not done unphysical results will be obtained. Additionally, the atomic coordinates in the +[COORD](#CP2K_INPUT.FORCE_EVAL.SUBSYS.COORD) or [TOPOLOGY](#CP2K_INPUT.FORCE_EVAL.SUBSYS.TOPOLOGY) +section have to be provided in a way that is consistent with the YAML file. If this is not done +unphysical results will be obtained. Spotting such issues is quite straightforward as the energy is +significantly wrong. For example, by inverting the order of one of the elements in the test +`regtest-nequip/NequIP_water.inp`, the error with respect to the reference value is of the order of +1 eV. Additionally, running MD leads rapidly to highly unstable simulations. ## Compiling CP2K with LibTorch -Running NequIP or Allegro requires compiling CP2K with the LibTorch library. Versions of LibTorch -(2.4 through 2.7) are supported. - -For CP2K binaries running on CPUs, installing the toolchain using the flag `--with-libtorch` is -sufficient. - -To benefit from GPU acceleration, either compile LibTorch from scratch or download the precompiled -LibTorch library for CUDA from [PyTorch](https://pytorch.org) and provide the appropriate path to -the toolchain script: +Running with NequIP or Allegro requires compiling CP2K with the libtorch library. For the CP2K +binaries running on CPUs installing the toolchain using the flag `--with-libtorch` is enough. To +benefit from (often significant) GPU acceleration, the precompiled Libtorch library for CUDA can be +obtained at [https://pytorch.org](https://pytorch.org), for example for CUDA 11.8: ```shell -./install_cp2k_toolchain.sh --with-libtorch= - +wget https://download.pytorch.org/libtorch/cu118/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcu118.zip ``` -## Validation & Reproducibility - -- **Comparison with LAMMPS:** We have verified that this implementation numerically reproduces the - results of the LAMMPS `pair_nequip_allegro` plugin. -- **Data:** The training datasets, model files inside `data/NequIP` and `data/Allegro`, input - scripts, and parity plots used for validation are available on Zenodo: - [doi:10.5281/zenodo.18848354](https://doi.org/10.5281/zenodo.18848354). +After extracting the libtorch CUDA binaries, the toolchain script `./install_cp2k_toolchain.sh` can +be run providing the appropriate path with the flag `--with-libtorch=`. ## Further Resources -For additional references on NequIP, Allegro, and equivariant neural networks (e3nn), see: +For additional references on NequIP, Allegro and equivariant neural networks (e3nn) see: -- **High-Performance Upgrades:** Paper [](#Tan2025) and source code at - [github.com/mir-group/pair_nequip_allegro](https://github.com/mir-group/pair_nequip_allegro). -- **Allegro:** Paper [](#Musaelian2023) and source code at - [github.com/mir-group/allegro](https://github.com/mir-group/allegro). -- **NequIP:** Paper [](#Batzner2022) and source code at - [github.com/mir-group/nequip](https://github.com/mir-group/nequip). -- **e3nn:** For an introduction to Euclidean neural networks, visit [e3nn.org](https://e3nn.org) and - [doi:10.5281/zenodo.7430260](https://dx.doi.org/10.5281/zenodo.7430260). +- Allegro paper [](#Musaelian2023) and code +- NequIP paper [](#Batzner2022) and code +- A Tutorial on LAMMPS by the NequIP/Allegro authors is found at the Colab notebook + [here](https://colab.research.google.com/drive/1yq2UwnET4loJYg_Fptt9kpklVaZvoHnq) +- For an introduction to e3nn see [e3nn.org](https://e3nn.org) and + [doi:10.5281/zenodo.7430260](https://dx.doi.org/10.5281/zenodo.7430260) diff --git a/docs/methods/optimization/geometry.md b/docs/methods/optimization/geometry.md new file mode 100644 index 0000000000..3b3020cd1c --- /dev/null +++ b/docs/methods/optimization/geometry.md @@ -0,0 +1,349 @@ +# Geometry Optimisation + +## Introduction + +This tutorial is designed to illustrate how to relax the structure of a system (without changing the +cell dimensions) using CP2K. We use the relaxation of a water ($H_2O$) molecule as an example. + +The example files can be downloaded from +[here](https://github.com/cp2k/cp2k-examples/tree/master/geometry_optimisation). The calculation was +carried out with CP2K version 2.4. + +It should be noted that before running the geometry optimisation, the reader should have already +know how to perform a simple Kohn-Sham Density Functional Theory energy and force calculation (this +is covered in tutorial +[Calculating Energy and Forces using QUICKSTEP](https://www.cp2k.org/howto:static_calculation)), and +they should also know how how to find a sufficient grid cutoff for the static energy calculations +(this is covered in tutorial +[Converging the CUTOFF and REL_CUTOFF](https://www.cp2k.org/howto:converging_cutoff)). + +DIIS (direct inversion in the iterative subspace or direct inversion of the iterative subspace), +also known as Pulay mixing, is an extrapolation technique. DIIS was developed by Peter Pulay in the +field of computational quantum chemistry with the intent to accelerate and stabilize the convergence +of the Hartree–Fock self-consistent field method. + +```{note} +The [ALPHA](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.MIXING.ALPHA) and +[NBUFFER](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.MIXING.NBUFFER) parameters might have to be reduced to +avoid a [bad condition number](https://github.com/cp2k/cp2k/issues/2360). +``` + +## Input Files + +The input file for a geometry calculation is shown below: + +```none +&GLOBAL + PROJECT H2O + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL +&FORCE_EVAL + METHOD QS + &SUBSYS + &CELL + ABC 12.4138 12.4138 12.4138 + &END CELL + &COORD + O 12.235322 1.376642 10.869880 + H 12.415139 2.233125 11.257611 + H 11.922476 1.573799 9.986994 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS + &DFT + BASIS_SET_FILE_NAME ./BASIS_SET + POTENTIAL_FILE_NAME ./POTENTIAL + &QS + EPS_DEFAULT 1.0E-7 + &END QS + &MGRID + CUTOFF 200 + NGRIDS 4 + REL_CUTOFF 30 + &END MGRID + &SCF + SCF_GUESS ATOMIC + EPS_SCF 1.0E-05 + MAX_SCF 200 + &DIAGONALIZATION T + ALGORITHM STANDARD + &END DIAGONALIZATION + &MIXING T + ALPHA 0.5 + METHOD PULAY_MIXING + NPULAY 5 + &END MIXING + &PRINT + &RESTART OFF + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT +&END FORCE_EVAL +&MOTION + &GEO_OPT + TYPE MINIMIZATION + MAX_DR 1.0E-03 + MAX_FORCE 1.0E-03 + RMS_DR 1.0E-03 + RMS_FORCE 1.0E-03 + MAX_ITER 200 + OPTIMIZER CG + &CG + MAX_STEEP_STEPS 0 + RESTART_LIMIT 9.0E-01 + &END CG + &END GEO_OPT + &CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX XYZ + LIST 1 + &END FIXED_ATOMS + &END CONSTRAINT +&END MOTION +``` + +The reader should already be familiar with the [GLOBAL](#CP2K_INPUT.GLOBAL) and +[FORCE_EVAL](#CP2K_INPUT.FORCE_EVAL) sections. For geometry optimisation calculations, we must set +[RUN_TYPE](#CP2K_INPUT.GLOBAL.RUN_TYPE) in [GLOBAL](#CP2K_INPUT.GLOBAL) section to `GEO_OPT`: + +```none +RUN_TYPE GEO_OPT +``` + +In this example, we note that we have chosen diagonalisation of the Kohn-Sham Hamiltonian for the +evaluation of wavefunctions, and used Pulay mixing for the self-consistency loops. 5 histories are +used for Pulay mixing. + +The important section for geometry optimisation settings are contained in subsection +[GEO_OPT](#CP2K_INPUT.MOTION.GEO_OPT) of [MOTION](#CP2K_INPUT.MOTION) section. Note that +[GEO_OPT](#CP2K_INPUT.MOTION.GEO_OPT) subsection only applies to the calculation where the cell +dimensions do not change. Calculations which allows the relaxation of the cell are covered in a +separate tutorial. + +```none +&GEO_OPT + TYPE MINIMIZATION + MAX_DR 1.0E-03 + MAX_FORCE 1.0E-03 + RMS_DR 1.0E-03 + RMS_FORCE 1.0E-03 + MAX_ITER 200 + OPTIMIZER CG + &CG + MAX_STEEP_STEPS 0 + RESTART_LIMIT 9.0E-01 + &END CG +&END GEO_OPT +``` + +The [TYPE](#CP2K_INPUT.MOTION.GEO_OPT.TYPE) keyword sets whether the geometry optimisation is for +finding the local minima (`MINIMIZATION`) or for finding the saddle point transition state +(`TRANSITION_STATE`). The keywords [MAX_DR](#CP2K_INPUT.MOTION.GEO_OPT.MAX_DR), +[MAX_FORCE](#CP2K_INPUT.MOTION.GEO_OPT.MAX_FORCE), [RMS_DR](#CP2K_INPUT.MOTION.GEO_OPT.RMS_DR) and +[RMS_FORCE](#CP2K_INPUT.MOTION.GEO_OPT.RMS_FORCE) set the criteria of whether an optimised geometry +is reached. [MAX_DR](#CP2K_INPUT.MOTION.GEO_OPT.MAX_DR) and +[RMS_DR](#CP2K_INPUT.MOTION.GEO_OPT.RMS_DR) (in Bohr) are the tolerance on the maximum and +root-mean-square of atomic displacements from the previous geometry optimisation iteration; +[MAX_FORCE](#CP2K_INPUT.MOTION.GEO_OPT.MAX_FORCE) and +[RMS_FORCE](#CP2K_INPUT.MOTION.GEO_OPT.RMS_FORCE) (in Bohr/Hartree) are the tolerance on the maximum +and root-mean-square of atomic forces. The geometry is considered to be optimised **only when all +four criteria are satisfied**. The keyword [MAX_ITER](#CP2K_INPUT.MOTION.GEO_OPT.MAX_ITER) sets the +maximum number of geometry optimisation iterations. +[OPTIMIZER](#CP2K_INPUT.MOTION.GEO_OPT.OPTIMIZER) sets the algorithm for finding the stationary +points; in this example we have chosen the conjugate gradients (`CG`) method. + +The [CG](#CP2K_INPUT.MOTION.GEO_OPT.CG) subsection sets options for the conjugate gradients +algorithm. In this case, we have configured it so that no steepest descent steps are to be performed +before the start of the conjugate gradients algorithm; and the CG algorithm should be reset (and one +steepest descent step is performed) if the cosine of the angles between two consecutive searching +directions is less than 0.9. + +```none +&CONSTRAINT + &FIXED_ATOMS + COMPONENTS_TO_FIX XYZ + LIST 1 + &END FIXED_ATOMS +&END CONSTRAINT +``` + +We can add constraints to atomic movements by using the [CONSTRAINT](#CP2K_INPUT.MOTION.CONSTRAINT) +subsection in [MOTION](#CP2K_INPUT.MOTION) section. In this example, we choose to fix particular +atoms using the [FIXED_ATOMS](#CP2K_INPUT.MOTION.CONSTRAINT.FIXED_ATOMS) subsection. The keyword +[COMPONENTS_TO_FIX](#CP2K_INPUT.MOTION.CONSTRAINT.FIXED_ATOMS.COMPONENTS_TO_FIX) sets which of the +`X` `Y` `Z` directions are to be fixed, and in this case, the atoms will be completely pinned in all +directions (`XYZ`). The list of atoms to be constrained are given by the +[LIST](#CP2K_INPUT.MOTION.CONSTRAINT.FIXED_ATOMS.LIST) keyword: + +```none +LIST 1 2 3 ... N +``` + +The numbers to the right of [LIST](#CP2K_INPUT.MOTION.CONSTRAINT.FIXED_ATOMS.LIST) are the list of +atomic indices, and correspond to the order (from top to bottom) of the atoms given in the +[COORD](#CP2K_INPUT.FORCE_EVAL.SUBSYS.COORD) subsection of [SUBSYS](#CP2K_INPUT.FORCE_EVAL.SUBSYS) +(of [FORCE_EVAL](#CP2K_INPUT.FORCE_EVAL)). In our example, we have fixed the oxygen atom during +geometry optimisation, so that the water molecule will not move around while its structure is being +relaxed. + +## Results + +The example is run using the serial version of the CP2K binaries: + +```none +cp2k.sopt -o H2O.out H2O.inp & +``` + +After the job has finished, you should obtain the following files: + +- `H2O.out` +- `H2O-pos-1.xyz` +- `H2O-1.restart` +- `H2O-1.restart.bak-1` +- `H2O-1.restart.bak-2` +- `H2O-1.restart.bak-3` + +Again, the file `H2O.out` contains the main output of the job. `H2O-pos-1.xyz` contains the trace of +atomic coordinates at each geometry optimisation step in the `xyz` file format. The last set of +atomic coordinates corresponds to the relaxed structure. `H2O-1.restart` is a CP2K input file, +similar to `H2O.inp`, which contains the latest atomic coordinates of the water molecule. Should the +job die for some reason, you can continue the job using the latest atomic coordinates by using +command: + +```none +cp2k.sopt -o H2O.out H2O-1.restart & +``` + +You can of course also use `H2O-1.restart` as a template for writing an input for further +calculations using the relaxed atomic structures. + +The files `H2O-1.restart.bak-*` are backup restart files with atomic coordinates obtained from the +previous 1, 2 and 3 geometry optimisation iterations. `H2O-1.restart.bak-1` should be the same as +`H2O-1.restart`. + +In the main output file `H2O.out`, at the end of each geometry optimisation step, we will have the +following information: + +```none +-------- Informations at step = 1 ------------ + Optimization Method = SD + Total Energy = -17.1643447508 + Real energy change = -0.0006776683 + Decrease in energy = YES + Used time = 90.837 + + Convergence check : + Max. step size = 0.0336570168 + Conv. limit for step size = 0.0010000000 + Convergence in step size = NO + RMS step size = 0.0168136889 + Conv. limit for RMS step = 0.0010000000 + Convergence in RMS step = NO + Max. gradient = 0.0182785685 + Conv. limit for gradients = 0.0010000000 + Conv. for gradients = NO + RMS gradient = 0.0091312361 + Conv. limit for RMS grad. = 0.0010000000 + Conv. for gradients = NO +--------------------------------------------------- +``` + +The above output segment states that at the end of geometry optimisation step 1, the total energy of +the system is -17.1643447508 (Ha) and none of the criteria for optimised geometry has been reached. +The iteration therefore will carry on, until all criteria becomes `YES`. + +At the end of geometry optimisation, one should obtain something like: + +```none +-------- Informations at step = 11 ------------ + Optimization Method = SD + Total Energy = -17.1646204766 + Real energy change = -0.0000000529 + Decrease in energy = YES + Used time = 49.893 + + Convergence check : + Max. step size = 0.0003393150 + Conv. limit for step size = 0.0010000000 + Convergence in step size = YES + RMS step size = 0.0001493298 + Conv. limit for RMS step = 0.0010000000 + Convergence in RMS step = YES + Max. gradient = 0.0001787448 + Conv. limit for gradients = 0.0010000000 + Conv. in gradients = YES + RMS gradient = 0.0000786642 + Conv. limit for RMS grad. = 0.0010000000 + Conv. in RMS gradients = YES +--------------------------------------------------- +``` + +which clearly shows all criteria have been satisfied. + +The final Kohn-Sham energies can be obtained at the end of the output: + +```none +******************************************************************************* +*** GEOMETRY OPTIMIZATION COMPLETED *** +******************************************************************************* + + Reevaluating energy at the minimum + +Number of electrons: 8 +Number of occupied orbitals: 4 +Number of molecular orbitals: 4 + +Number of orbital functions: 23 +Number of independent orbital functions: 23 + + Parameters for the always stable predictor-corrector (ASPC) method: + + ASPC order: 3 + + B(1) = 3.000000 + B(2) = -3.428571 + B(3) = 1.928571 + B(4) = -0.571429 + B(5) = 0.071429 + +Extrapolation method: ASPC + + +SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 Pulay/Diag. 0.50E+00 0.5 0.00005615 -17.1646204762 -1.72E+01 + 2 Pulay/Diag. 0.50E+00 1.0 0.00000563 -17.1646347711 -1.43E-05 + + *** SCF run converged in 2 steps *** + + + Electronic density on regular grids: -8.0000016293 -0.0000016293 + Core density on regular grids: 7.9999992554 -0.0000007446 + Total charge density on r-space grids: -0.0000023739 + Total charge density g-space grids: -0.0000023739 + + Overlap energy of the core charge distribution: 0.00000004555422 + Self energy of the core charge distribution: -43.83289054591484 + Core Hamiltonian energy: 12.82175605770555 + Hartree energy: 17.97395116120845 + Exchange-correlation energy: -4.12745148966141 + + Total energy: -17.16463477110803 + +ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164634771108034 +``` diff --git a/docs/methods/optimization/geometry_and_cell_opt.md b/docs/methods/optimization/geometry_and_cell_opt.md deleted file mode 100644 index 8e3d23ed7c..0000000000 --- a/docs/methods/optimization/geometry_and_cell_opt.md +++ /dev/null @@ -1,534 +0,0 @@ -# Geometry and cell optimization - -Geometry optimization relaxes atomic positions by repeatedly evaluating the energy and forces and -moving the atoms toward a stationary point on the potential-energy surface. It is commonly used to -remove artificial forces from a starting structure, obtain a local minimum, prepare structures for -molecular dynamics or property calculations, and, with specialised settings, search for transition -states. - -Cell optimization is the related variable-cell problem: the atomic positions and the simulation cell -are relaxed together so that the structure is compatible with a target external pressure or stress -condition. - -In CP2K, fixed-cell geometry optimization is selected with -[`RUN_TYPE GEO_OPT`](#CP2K_INPUT.GLOBAL.RUN_TYPE) and controlled by -[MOTION/GEO_OPT](#CP2K_INPUT.MOTION.GEO_OPT). If the cell volume or shape should also be relaxed, -use [`RUN_TYPE CELL_OPT`](#CP2K_INPUT.GLOBAL.RUN_TYPE) and -[MOTION/CELL_OPT](#CP2K_INPUT.MOTION.CELL_OPT). - -```{note} -Some keywords, such as `OPTIMIZER`, `MAX_ITER`, `MAX_DR`, `RMS_DR`, `MAX_FORCE`, and -`RMS_FORCE`, are used by both [MOTION/GEO_OPT](#CP2K_INPUT.MOTION.GEO_OPT) and -[MOTION/CELL_OPT](#CP2K_INPUT.MOTION.CELL_OPT) with the same meaning. They are linked only once -below unless the variable-cell case needs an additional setting. -``` - -## GEO_OPT or CELL_OPT? - -Use fixed-cell `GEO_OPT` when the lattice vectors are known, intentionally fixed, or irrelevant to -the problem. This is the usual choice for molecules and clusters in a large box, slabs with a fixed -substrate or vacuum region, calculations on a previously optimized crystal cell, and workflows where -only internal atomic coordinates should relax. - -Use `CELL_OPT` when the equilibrium cell volume, shape, pressure, or residual stress is part of the -question. It is most common for bulk crystals, strained solids, two-dimensional materials with -relaxed in-plane lattice constants, and structures prepared for fixed-cell molecular dynamics. - -```{note} -An optimization is not a replacement for finite-temperature pressure sampling; if the desired -quantity is a thermal average at finite temperature, use a molecular-dynamics workflow with -appropriate ensemble instead. For more on this topic, see [](../sampling/molecular_dynamics). - -For the usual electronic-structure methods based on the Born-Oppenheimer approximation -(which, by neglecting nuclear motion, provides the concept of "potential-energy surface" -in the first place), there is no involvement of the temperature (kinetic energy of the -nuclei) in an optimization, and the energy that is being optimized does not include -components like zero-point energy and thermal corrections (harmonic or anharmonic). -The notion "optimization at 0 K" is really a misnomer in this regard. -``` - -## Basic setup - -Every optimization needs a force-evaluation method in [FORCE_EVAL](#CP2K_INPUT.FORCE_EVAL). For a -fixed-cell optimization, set `RUN_TYPE GEO_OPT` and provide a [GEO_OPT](#CP2K_INPUT.MOTION.GEO_OPT) -block: - -```none -&GLOBAL - PROJECT my_geo_opt - RUN_TYPE GEO_OPT -&END GLOBAL - -&FORCE_EVAL - ! Define the method that provides energies and forces. - ! This can be Quickstep DFT, a force field, a machine-learning potential, QM/MM, ... -&END FORCE_EVAL - -&MOTION - &GEO_OPT - TYPE MINIMIZATION - OPTIMIZER BFGS - MAX_ITER 200 - MAX_DR 3.0E-03 - RMS_DR 1.5E-03 - MAX_FORCE 4.5E-04 - RMS_FORCE 3.0E-04 - &END GEO_OPT -&END MOTION -``` - -For a variable-cell optimization, use `RUN_TYPE CELL_OPT` and provide a -[CELL_OPT](#CP2K_INPUT.MOTION.CELL_OPT) block. Set the intended -[EXTERNAL_PRESSURE](#CP2K_INPUT.MOTION.CELL_OPT.EXTERNAL_PRESSURE) explicitly rather than relying on -defaults, and an additional keyword [STRESS_TENSOR](#CP2K_INPUT.FORCE_EVAL.STRESS_TENSOR) makes -sense as well: - -```none -&GLOBAL - PROJECT my_cell_opt - RUN_TYPE CELL_OPT -&END GLOBAL - -&FORCE_EVAL - ! Define the method that provides energies, forces, and stress. - STRESS_TENSOR ANALYTICAL ! Compute full stress tensor analytically -&END FORCE_EVAL - -&MOTION - &CELL_OPT - OPTIMIZER BFGS - MAX_ITER 200 - EXTERNAL_PRESSURE 1.01325E+00 - PRESSURE_TOLERANCE 100.0 - MAX_DR 3.0E-03 - RMS_DR 1.5E-03 - MAX_FORCE 4.5E-04 - RMS_FORCE 3.0E-04 - &END CELL_OPT -&END MOTION -``` - -```{note} -The availability of analytical stress tensor depends on the method for evaluating energy and force. -Some electronic-structure methods may only support numerical stress tensor from finite differences, -which would take quite more time at each iteration of optimization. This can be confirmed by setting -[FORCE_EVAL/PRINT/STRESS_TENSOR](#CP2K_INPUT.FORCE_EVAL.PRINT.STRESS_TENSOR) and seeing if numerical -stress is mentioned in the output. -``` - -For `GEO_OPT`, [TYPE](#CP2K_INPUT.MOTION.GEO_OPT.TYPE) selects the optimization target. -`MINIMIZATION` searches for a local minimum and is the normal choice. `TRANSITION_STATE` activates -transition-state search machinery; it requires additional method-specific settings in -[MOTION/GEO_OPT/TRANSITION_STATE](#CP2K_INPUT.MOTION.GEO_OPT.TRANSITION_STATE) and should not be -treated as an ordinary minimization. - -[MAX_ITER](#CP2K_INPUT.MOTION.GEO_OPT.MAX_ITER) limits the number of optimization iterations. One -optimization iteration can require more than one force evaluation, depending on the optimizer and -line search mode. An optimization may terminate if one of the following events takes place: - -- The convergence criteria (see below) are satisfied before reaching `MAX_ITER`; -- The `MAX_ITER` is reached, regardless of whether the convergence criteria are satisfied or not; -- Some external control for the program is activated, such as hitting the global walltime as - specified by [WALLTIME](#CP2K_INPUT.GLOBAL.WALLTIME), or discovering a file in the working - directory with filename `EXIT` or `EXIT_GEO` that is created by user in case of emergency. - -## Starting structure and cell - -Start from a chemically and physically sensible structure. Severe close contacts, unrealistic -coordination environments, or a badly prepared cell can lead to unstable forces, SCF failures, -unphysical atom displacements, or optimizer steps that are difficult to recover from. For instance, -"amorphous cell" structures generated by randomly packing molecules and/or atoms in a box can be -extremely challenging for optimization, especially if the chemical bonds between atoms are -significantly scrambled. Same for snapshots from a high-temperature molecular-dynamics simulation in -vaporized or molten conditions with lots of broken chemical bonds. - -For `CELL_OPT`, the initial cell matters as much as the initial coordinates. The starting volume and -shape should be close enough to the expected structure and density, such that the pressure and -stress are not dominated by preparation artefacts. The directions where the cell is relaxed are -dependent of the external pressure. For surface slabs, two- or one-dimensional materials, or systems -with vacuum, the anisotropic nature means that the vacuum direction is not to be relaxed unless -physically intended; it is better to constrain the appropriate cell components or use a fixed-cell -optimization after choosing the desired cell. A rigorous test for the convergence of target -properties with respect to different size of vacuum may be necessary. - -A visualization of the structure and cell in modelling programs, with the box and the neighboring -periodic images displayed, will be very helpful; neither large vacuous gaps nor crowded cluster of -atoms should occur near the boundary of the box on the directions consistent with the periodicity, -and conversely, sufficient vacuum space on the non-periodic directions is crucial for eliminating -unwanted interactions across the boundary. - -As a reserved extreme measure, the [MAX_FORCE](#CP2K_INPUT.FORCE_EVAL.RESCALE_FORCES.MAX_FORCE) -keyword triggers a mechanism where very large forces on atoms are artificially rescaled in -magnitude. This setting is only meant for crude initial structure; once the geometry becomes more -reasonable and the forces are closer to the convergence criteria, it shall not be used in the -production run towards the final result. - -```{note} -For variable-cell optimizations, the [CELL_OPT](#CP2K_INPUT.MOTION.CELL_OPT) section -clarifies that a cell representation with the first vector A along the X-axis and -the second vector B on the XY plane is expected. This is to ensure that the cell -vectors are updated correctly in response to the external pressure in the current -implementation; even when an unconventional vector definition could sometimes feel -easy (for instance the primitive rhombohedral cell of the face-centered cubic lattice), -an appropriate linear transformation to the cell and the atomic coordinates should -still be applied to create the model for input. For more details, see online -[github discussion](https://github.com/cp2k/cp2k/issues/3384). -``` - -## Choosing an optimizer - -The [OPTIMIZER](#CP2K_INPUT.MOTION.GEO_OPT.OPTIMIZER) keyword selects the algorithm used to update -the geometry and, for `CELL_OPT`, the cell. The most useful optimizer-specific controls are the -trust radius for quasi-Newton methods and the line-search settings for conjugate gradients. - -- `BFGS` is the default and is usually efficient for small and medium-sized systems. It builds an - approximate Hessian and can converge rapidly when the starting structure is already reasonable. If - the optimization takes overly large steps, oscillates, or becomes unstable, the - [TRUST_RADIUS](#CP2K_INPUT.MOTION.GEO_OPT.BFGS.TRUST_RADIUS) in the `BFGS` subsection is often the - first parameter to reduce. A smaller trust radius makes the optimization more conservative; an - excessively small value can make convergence slow. The number of required iterations can often be - reduced by enabling the [USE_MODEL_HESSIAN](#CP2K_INPUT.MOTION.GEO_OPT.BFGS.USE_MODEL_HESSIAN) - option. -- `LBFGS` is the limited-memory variant and is usually more suitable for large systems where storing - a full approximate Hessian would be expensive. It also has a - [TRUST_RADIUS](#CP2K_INPUT.MOTION.GEO_OPT.LBFGS.TRUST_RADIUS) control. This can be useful for - difficult relaxations, although the default behaviour is often adequate for well-prepared large - systems. -- `CG` is a robust conjugate-gradient minimizer. It is often a good fallback for poor starting - structures, noisy forces or stresses, or systems where quasi-Newton steps are unstable. Each CG - optimization step involves a line search along the search direction, which can require several - force evaluations and make `CG` more expensive than `BFGS`. - -For `CG`, the one-dimensional minimization along each search direction is controlled by -[CG/LINE_SEARCH](#CP2K_INPUT.MOTION.GEO_OPT.CG.LINE_SEARCH). The -[TYPE](#CP2K_INPUT.MOTION.GEO_OPT.CG.LINE_SEARCH.TYPE) keyword selects the line-search algorithm: - -- `2PNT` is the cheapest option and extrapolates from two points. It can be efficient when the force - evaluations are smooth and the optimization path is well behaved. The maximum line-search step can - be limited with - [MAX_ALLOWED_STEP](#CP2K_INPUT.MOTION.GEO_OPT.CG.LINE_SEARCH.2PNT.MAX_ALLOWED_STEP). -- `GOLD` performs a golden-section/Brent-style line search. It is more expensive but more robust and - is a safer default for difficult minimizations. The initial bracketing step is controlled by - [INITIAL_STEP](#CP2K_INPUT.MOTION.GEO_OPT.CG.LINE_SEARCH.GOLD.INITIAL_STEP), which may need to be - reduced for structures with close contacts or unstable early steps. -- `FIT` uses a fitted one-dimensional model. It is the most robust against numerical noise, but also - the most expensive, and is mainly useful for difficult cases where cheaper line searches behave - poorly. - -If an optimization takes unphysically large steps or becomes unstable, first check the starting -structure or cell and the force/stress quality. Then consider reducing the `BFGS`/`LBFGS` trust -radius, constraining problematic cell degrees of freedom, switching to `CG`, or using a short -preliminary optimization with looser settings before tightening the convergence criteria. - -## Convergence criteria - -The most important atomic convergence criteria are -[MAX_FORCE](#CP2K_INPUT.MOTION.GEO_OPT.MAX_FORCE), -[RMS_FORCE](#CP2K_INPUT.MOTION.GEO_OPT.RMS_FORCE), [MAX_DR](#CP2K_INPUT.MOTION.GEO_OPT.MAX_DR), and -[RMS_DR](#CP2K_INPUT.MOTION.GEO_OPT.RMS_DR). Force criteria are given in unit of Hartree/Bohr, while -displacement criteria are given in Bohr. In addition, for `CELL_OPT`, the pressure target and -pressure convergence in bar are specified by -[EXTERNAL_PRESSURE](#CP2K_INPUT.MOTION.CELL_OPT.EXTERNAL_PRESSURE) and -[PRESSURE_TOLERANCE](#CP2K_INPUT.MOTION.CELL_OPT.PRESSURE_TOLERANCE) respectively. - -A typical convergence report for a variable-cell optimization, as controlled by -[PROGRAM_RUN_INFO](#CP2K_INPUT.MOTION.CELL_OPT.PRINT.PROGRAM_RUN_INFO), looks like the following -where forces are reported as gradients. For a fixed-cell optimization, the -[PROGRAM_RUN_INFO](#CP2K_INPUT.MOTION.GEO_OPT.PRINT.PROGRAM_RUN_INFO) does not mention the pressure -but is otherwise the same. - -```none - OPT| ************************************************************************** - OPT| Step number 1 - OPT| Optimization method BFGS - OPT| Total energy [hartree] -45.5348295392 - OPT| Internal pressure [bar] 47536.1640430316 - OPT| Effective energy change [hartree] -0.0002840779 - OPT| Predicted energy change [hartree] -0.0001679733 - OPT| Step size 0.0105821341 - OPT| Trust radius 0.3779452266 - OPT| Decrease in energy YES - OPT| - OPT| Maximum step size 0.0105821341 - OPT| Convergence limit for maximum step size 0.0030000000 - OPT| Maximum step size is converged NO - OPT| - OPT| RMS step size 0.0033463738 - OPT| Convergence limit for RMS step size 0.0015000000 - OPT| RMS step size is converged NO - OPT| - OPT| Maximum gradient 0.0073208554 - OPT| Convergence limit for maximum gradient 0.0004500000 - OPT| Maximum gradient is converged NO - OPT| - OPT| RMS gradient 0.0023150598 - OPT| Convergence limit for RMS gradient 0.0003000000 - OPT| RMS gradient is converged NO - OPT| - OPT| Pressure deviation [bar] 47535.1507930316 - OPT| Pressure tolerance [bar] 100.0000000000 - OPT| Pressure is converged NO - OPT| ************************************************************************** -``` - -Satisfying all of these criteria within `MAX_ITER` steps is a sufficient condition for the -convergence of optimization. With the `BFGS` and `CG` optimizers, this is also the necessary -condition. With the `LBFGS` optimizer, however, this is not a necessary condition because `LBFGS` -has its own extra pair of criteria named -[WANTED_PROJ_GRADIENT](#CP2K_INPUT.MOTION.GEO_OPT.LBFGS.WANTED_PROJ_GRADIENT) and -[WANTED_REL_F_ERROR](#CP2K_INPUT.MOTION.GEO_OPT.LBFGS.WANTED_REL_F_ERROR) which may override the -aforementioned general ones. It is possible to see an optimization task with the `LBFGS` optimizer -finish with the message below, even when one or more of the general criteria have not been met yet; -as is suggested, try restarting the optimization task with tightened criteria or alternative -optimizers until satisfactory convergence. - -```none - ************************************************ - * Specific L-BFGS convergence criteria * - * WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR * - * satisfied .... run CONVERGED! * - * * * * * - * General convergence criteria on stepsize and * - * gradients may or may not have been satisfied * - * yet; if unsatisfactory, try tightening the * - * L-BFGS convergence criteria and restart run. * - ************************************************ -``` - -The `LBFGS` optimizer has its own [PRINT_LEVEL](#CP2K_INPUT.MOTION.GEO_OPT.LBFGS.PRINT_LEVEL) which -controls the verbosity of details printed to the main output. In addition, a separate `iterate.dat` -file is also created by `LBFGS` optimizer where the columns `projg` and `f` can be checked against -the `WANTED_PROJ_GRADIENT` and `WANTED_REL_F_ERROR` criteria. Omitting some headers, the main body -of an `iterate.dat` excerpt is reproduced below. - -```none - it nf nseg nact sub itls stepl tstep projg f - 0 1 - - - - - - 4.632D-02 -1.082D+00 - 1 2 1 0 --- 0 1.0D+00 6.6D-02 5.016D-02 -1.087D+00 - 2 4 1 0 --- 1 1.9D+00 1.3D-01 5.707D-02 -1.097D+00 - 3 6 1 0 --- 1 1.7D+00 1.3D-01 6.212D-02 -1.108D+00 - 4 8 1 0 --- 1 1.5D+00 1.3D-01 6.413D-02 -1.120D+00 - 5 10 1 0 --- 1 1.5D+00 1.3D-01 6.112D-02 -1.132D+00 - 6 11 3 2 con 0 1.0D+00 1.3D-01 4.979D-02 -1.143D+00 - 7 12 3 2 con 0 1.0D+00 1.3D-01 2.440D-02 -1.150D+00 - 8 14 1 0 con 1 5.1D-01 6.6D-02 3.685D-03 -1.152D+00 - 9 15 1 0 con 0 1.0D+00 1.2D-02 7.569D-04 -1.152D+00 -``` - -### More notes about convergence - -Geometry and cell optimization normally try to lower the energy, but convergence is determined by -the active force, displacement, and pressure criteria rather than by the total energy alone. -Intermediate steps may sometimes increase the energy. A very small energy increase at the final step -is usually acceptable if all active convergence criteria are satisfied. In some cases, however, it -may indicate that the structure is not a real minimum, which can be checked by vibrational analysis -where imaginary frequencies reveal unstable modes. - -Generally speaking, the usual convergence criteria may be satisfied within dozens or a few hundreds -of iterations. The default `MAX_ITER` value of 200 is mostly sufficient and may be raised to about -300 ~ 400 to deal with difficult cases like massive flexible structures. Running a single-point -calculation with `RUN_TYPE ENERGY_FORCE` beforehand, and then multiplying the elapsed time by -expected iterations, provides an estimate for the total time cost of an optimization task. To -monitor a long optimization, do not focus on these numeric criteria alone; it is recommended to -download the geometry (trajectory) file and observe the evolution of the structure and cell in a -visualizer program occasionally, and if anything goes wrong, halt the program in time. - -## Constraints, cell degrees of freedom, and symmetry - -Atomic constraints are defined in [MOTION/CONSTRAINT](#CP2K_INPUT.MOTION.CONSTRAINT). A common -example is [FIXED_ATOMS](#CP2K_INPUT.MOTION.CONSTRAINT.FIXED_ATOMS), which keeps selected atoms or -Cartesian components fixed: - -```none -&MOTION - &CONSTRAINT - &FIXED_ATOMS - COMPONENTS_TO_FIX XYZ - LIST 1 2 3 - &END FIXED_ATOMS - &END CONSTRAINT -&END MOTION -``` - -[COMPONENTS_TO_FIX](#CP2K_INPUT.MOTION.CONSTRAINT.FIXED_ATOMS.COMPONENTS_TO_FIX) selects the -Cartesian components to constrain, and [LIST](#CP2K_INPUT.MOTION.CONSTRAINT.FIXED_ATOMS.LIST) -contains atom indices in the order used in [COORD](#CP2K_INPUT.FORCE_EVAL.SUBSYS.COORD). Constraints -are useful, for example, for fixing the bottom layers of a slab, holding part of a support -structure, or imposing a chemically intended restriction. Check them carefully before production -calculations: accidental constraints are a common reason for apparently converged but physically -wrong structures. For example, in a model of surface or micropore adsorption (physisorption or -chemisorption), the substrate should be allowed to relax locally rather than fully fixed to account -for the realistic interaction between the substrate (adsorbent) and the adsorbate. - -For `CELL_OPT`, also decide which cell degrees of freedom should be optimized. Useful keywords -include [CONSTRAINT](#CP2K_INPUT.MOTION.CELL_OPT.CONSTRAINT) for fixing selected cell components, -[KEEP_ANGLES](#CP2K_INPUT.MOTION.CELL_OPT.KEEP_ANGLES) for keeping cell angles fixed, -[KEEP_VOLUME](#CP2K_INPUT.MOTION.CELL_OPT.KEEP_VOLUME) for fixed-volume cell-shape relaxation, and -[KEEP_SYMMETRY](#CP2K_INPUT.MOTION.CELL_OPT.KEEP_SYMMETRY) or -[KEEP_SPACE_GROUP](#CP2K_INPUT.MOTION.CELL_OPT.KEEP_SPACE_GROUP) for symmetry-constrained cell -optimization. For surfaces or layered systems, it is often better to relax only the physically -meaningful cell directions rather than allowing the full cell to change. - -Symmetry constraints should be used only when the intended minimum is known to preserve that -symmetry; otherwise they can prevent the structure from relaxing to a lower-symmetry minimum. For -periodic fixed-cell `GEO_OPT`, see [KEEP_SPACE_GROUP](#CP2K_INPUT.MOTION.GEO_OPT.KEEP_SPACE_GROUP) -and related symmetry keywords. - -```{note} -The `KEEP_SYMMETRY` keyword should always be used in conjunction with the cell symmetry -specified by [FORCE_EVAL/SUBSYS/CELL/SYMMETRY](#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.SYMMETRY). -These keywords act only on the cell vectors and their gradients in a variable-cell -optimization, and they both assume a conventional cell where A is along the X-axis and -B is on the XY plane as noted in "Starting structure and cell" above. - -To allow for the use of `KEEP_SPACE_GROUP`, the `spglib` library should be installed -and linked to the CP2K build in order to detect and preserve the space group. Usually -`KEEP_SPACE_GROUP` is used together with `KEEP_SYMMETRY`. -``` - -## Electronic-structure settings - -Density functional theory (DFT) is an electronic-structure (wavefunction) method routinely used for -optimization. This section elaborate on the relevant aspects, assuming basic knowledge about the -method which can be found at [](../dft/index). - -### SCF quality - -Every optimization step requires an electronic-structure calculation, and the force quality depends -on the SCF convergence, grid settings, basis set, pseudopotentials, and method-specific thresholds. -For `CELL_OPT`, the stress tensor and pressure must also be accurate enough for reliable cell -updates. (The SCF convergence for each iteration is not to be confused with the convergence of -geometry in terms of stepsize, gradient and pressure across iterations in the optimization process.) - -Optimization is driven by forces, and `CELL_OPT` is additionally driven by stress, rather than by -total energies alone. Therefore, simply adjusting settings and tuning parameters from a final -static-energy test may not be sufficient. They usually need to be at least as strict as, and often -stricter than, those used for routine single-point energy calculations, because noisy or poorly -converged forces and stresses can slow down the optimization, cause oscillations, produce -line-search failures, or lead to an unreliable structure or cell. - -Important Quickstep settings include [CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF), -[REL_CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.REL_CUTOFF), -[EPS_DEFAULT](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT), and -[EPS_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.EPS_SCF). - -```{note} -The mesh spacing of the plane-wave and real-space grid for electronic-structure -calculations is determined both by the `CUTOFF` setting and by the dimensions of -the cell. A variable-cell optimization may witness significant variations of the -cell, which will also affect the number of grid points and introduce artificial -discontinuities to the energy, force, stress and other properties even if the -change in structure is small. - -It is recommended for better stability to set up a reference cell in the section -[FORCE_EVAL/SUBSYS/CELL/CELL_REF](#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.CELL_REF), -with the dimension of the reference cell larger than the expected upper bound within -reach during the whole variable-cell optimization process, which will be kept constant -so that the number of grid points is held fixed and the change in energy more smooth. -``` - -### Extrapolation - -Consecutive optimization steps are often close to each other, so extrapolating the electronic -initial guess can greatly reduce the number of SCF iterations. The relevant Quickstep keywords are -[EXTRAPOLATION](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EXTRAPOLATION) and -[EXTRAPOLATION_ORDER](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EXTRAPOLATION_ORDER). - -`GEXT_PROJ` is usually a strong first choice when applicable, while `ASPC` is also highly -recommended as a robust general option. Other high-order schemes such as `PS` and `GEXT_PROJ_QTR` -can also be worth considering. Simpler previous-step guesses, especially `USE_PREV_WF`, are reliable -fallbacks when a more conservative initial guess is preferred, and `USE_GUESS` can be used when a -fresh initial guess is needed. - -Special care is needed with density-matrix-based guesses such as `USE_PREV_P` and `LINEAR_P`, -especially when the cell or neighbour lists change. This is particularly relevant for `CELL_OPT`, -but it can also appear in fixed-cell workflows after restarts or large geometry changes. CP2K may -print a warning such as - -```none -*** WARNING in qs_wf_history_methods.F:849 :: Change in cell *** -*** neighborlist: might affect quality of initial guess *** -``` - -This indicates that the previous density matrix may not provide a high-quality initial guess. If -this warning appears together with abnormal changes in the geometry, cell, total energy, forces, -stress, or SCF behaviour, stop using that density-matrix-based method and switch to a safer -alternative. - -```{note} -The applicability of extrapolation schemes depends on versions. To exemplify, extrapolation -was formerly available for gamma-only calculations, but the latest versions of CP2K has -started supporting extrapolation with full k-point sampling. However, when k-points are -requested to be reduced by symmetry, the dynamic refreshing of symmetry of k-points alongside -geometry updates could make extrapolation unavailable and automatically fall back to `USE_GUESS`. -``` - -```{danger} -**Be responsible, and do not ignore SCF convergence failure blindly.** - -The general issue of SCF convergence is discussed in [](../dft/convergence). -Bad SCF convergence leads to unreliable energy, force, and stress on the current step, -introducing error to the updated structure and the extrapolated wavefunction on the next -step. An optimization process with most or all steps failing to converge SCF cycles does -not yield trustworthy results in the end. Abnormal behaviors such as structure "blowing up" -should not come off as surprising if convergence failure is ignored. - -Preparing a nice starting structure in the first place is more reliable than using a crude -structure and wishing that it becomes easier to converge SCF cycles as optimization goes. -A single-point energy calculation of the starting structure can be utilized to experiment -with options that achieve convergence as well as to assess the time consumption. -``` - -## Output files and restarts - -The main output file contains the optimization progress and convergence checks. Geometry and restart -files are also written with names based on the global -[PROJECT_NAME](#CP2K_INPUT.GLOBAL.PROJECT_NAME) (or `PROJECT`) as well as relevant printkeys under -the [MOTION/PRINT](#CP2K_INPUT.MOTION.PRINT) section. - -- `project-pos-1.xyz` contains the sequence of geometries visited during the optimization. This is - controlled by the [TRAJECTORY](#CP2K_INPUT.MOTION.PRINT.TRAJECTORY) section with the default - format of XYZ (or XMOL). Note that the original XYZ specification does not convey periodicity, and - not all of the visualizers can parse the additional cell information in the comment line of XYZ - (e.g. in extended XYZ specification); switching to other formats using the `FORMAT` keyword may be - needed for visualization. -- `project-FINAL-1_{iter}.cif` and `project-FINAL-1_{iter}.xyz` is a CIF and an extended XYZ file - for the final structure, where `{iter}` is the number of iterations (steps) during optimization - until reaching convergence or hitting `MAX_ITER`. These are controlled by - [FINAL_STRUCTURE](#CP2K_INPUT.MOTION.PRINT.FINAL_STRUCTURE). -- `project-1.cell` contains the cell vectors during optimization, as controlled by - [CELL](#CP2K_INPUT.MOTION.PRINT.CELL). -- `project-1.stress` contains the stress tensors during optimization, as controlled by - [STRESS](#CP2K_INPUT.MOTION.PRINT.STRESS). -- `project-1.restart` is a CP2K restart input containing the latest geometry, cell, and relevant - settings, as controlled by [RESTART](#CP2K_INPUT.MOTION.PRINT.RESTART). When `BACKUP_COPIES` under - this section is non-zero, backup restart files from previous optimization steps will also be - preserved as `project-1.restart.bak-*`. - -The restart file can be used directly as a new input file like - -```none -cp2k -i project-1.restart -o project-restart.out -``` - -Alternatively, the [EXT_RESTART](#CP2K_INPUT.EXT_RESTART) section can be used for finer restart -controls. These will be convenient in case an optimization does not converge and a new optimization -starting from the latest structure is needed. - -For expensive electronic-structure calculations, wavefunction restart files can reduce the cost of -continuation or follow-up calculations; see -[FORCE_EVAL/DFT/SCF/PRINT/RESTART](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.PRINT.RESTART). For BFGS -optimizations, Hessian-restart options are available in the `BFGS` subsection of the active -optimization driver. - -## Practical checklist - -Before trusting an optimized structure or cell, it is suggested to check that: - -- All active force and displacement convergence criteria are satisfied; -- For `CELL_OPT`, the pressure criterion is satisfied and the final cell is physically sensible; -- The optimized cell corresponds to the intended problem: fixed cell for `GEO_OPT`, relaxed cell for - `CELL_OPT`, and constrained directions where needed; -- No unintended constraints, fixed atoms, cell constraints, or symmetry restrictions were active; -- The SCF procedure converged reliably in the last few optimization steps; -- The final structure and cell were re-used consistently for subsequent calculations. diff --git a/docs/methods/optimization/index.md b/docs/methods/optimization/index.md index 2a5d276a99..87d7d105ac 100644 --- a/docs/methods/optimization/index.md +++ b/docs/methods/optimization/index.md @@ -5,6 +5,6 @@ titlesonly: maxdepth: 2 --- -geometry_and_cell_opt +geometry nudged_elastic_band ``` diff --git a/docs/methods/post_hartree_fock/index.md b/docs/methods/post_hartree_fock/index.md index b3726bc09a..c373c65aca 100644 --- a/docs/methods/post_hartree_fock/index.md +++ b/docs/methods/post_hartree_fock/index.md @@ -11,21 +11,17 @@ rpa low-scaling ``` -Post-Hartree-Fock methods in CP2K add wavefunction-based correlation, quasiparticle, or response -corrections on top of a converged reference calculation. The reference is usually Hartree-Fock, a -hybrid functional, or semilocal DFT, depending on the target method and property. - -Start with the [preliminaries](preliminaries) page when setting up MP2, RPA, or related methods. It -explains the common choices for primary and RI basis sets, pseudopotentials, reference orbitals, -memory layout, and GPW-based integral grids. The method-specific pages then cover canonical and -RI-MP2, RPA and SOS-MP2, and the low-scaling implementations for larger systems. - -These methods are considerably more expensive than semilocal DFT. For production work, converge the -reference calculation first, then check basis-set size, auxiliary basis or auto-generated RI basis -settings, quadrature parameters, and memory distribution. - -```{youtube} wyux20qVlck +```{youtube} paM4lPL_-aI --- +url_parameters: ?start=115 +align: center +privacy_mode: +--- +``` + +```{youtube} 1vUuethWhbs +--- +url_parameters: ?start=10 align: center privacy_mode: --- diff --git a/docs/methods/post_hartree_fock/low-scaling.md b/docs/methods/post_hartree_fock/low-scaling.md index c87c6e8912..af6e4f462a 100644 --- a/docs/methods/post_hartree_fock/low-scaling.md +++ b/docs/methods/post_hartree_fock/low-scaling.md @@ -62,7 +62,7 @@ operator with a cutoff radius of 1.5-2.0 Angstroms as a RI metric is safer. All post-HF calculations need an accurate and well converged SCF as a starting point. In this case, a pure Hartree-Fock calculation is performed. Note the use of the truncated Coulomb operator as HFX -potential, with cutoff radius < L/2, as always required in periodic HF. Here, the value of 4.5 +potential, with cutoff radius \< L/2, as always required in periodic HF. Here, the value of 4.5 Angstroms is somewhat small, and simulating a larger water box would be advised. A numerical Laplace transform is used to reduce the scaling of the method. The integral is replaced @@ -73,99 +73,99 @@ band gap of the system and the total spread of the SCF eigenvalues. If the selec point is innapropriate, a warning is issued. ```none -&GLOBAL - PROJECT water32 - RUN_TYPE MD - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &MD - STEPS 3 - &END MD -&END MOTION -&FORCE_EVAL - &DFT - !cc-TZ: RI-MP2 optimized basis sets - BASIS_SET_FILE_NAME BASIS_RI_cc-TZ - POTENTIAL_FILE_NAME POTENTIAL - SORT_BASIS EXP - - &MGRID - CUTOFF 600 - REL_CUTOFF 50 - NGRIDS 5 - &END MGRID - - &SCF - SCF_GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 40 - &END SCF - - &XC - &XC_FUNCTIONAL NONE - &END XC_FUNCTIONAL - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - !TC potential with cutoff < L/2 for periodic HFX - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.5 - &END INTERACTION_POTENTIAL - &MEMORY - !maximum memory allocated to HFX ERI storage, per MPI rank - !the optimal number depends on the specifics of the computer - MAX_MEMORY 4000 - &END MEMORY +&GLOBAL + PROJECT water32 + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + STEPS 3 + &END MD +&END MOTION +&FORCE_EVAL + &DFT + !cc-TZ: RI-MP2 optimized basis sets + BASIS_SET_FILE_NAME BASIS_RI_cc-TZ + POTENTIAL_FILE_NAME POTENTIAL + SORT_BASIS EXP + + &MGRID + CUTOFF 600 + REL_CUTOFF 50 + NGRIDS 5 + &END MGRID + + &SCF + SCF_GUESS RESTART + EPS_SCF 1.0E-6 + MAX_SCF 40 + &END SCF + + &XC + &XC_FUNCTIONAL NONE + &END XC_FUNCTIONAL + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + !TC potential with cutoff < L/2 for periodic HFX + POTENTIAL_TYPE TRUNCATED + CUTOFF_RADIUS 4.5 + &END INTERACTION_POTENTIAL + &MEMORY + !maximum memory allocated to HFX ERI storage, per MPI rank + !the optimal number depends on the specifics of the computer + MAX_MEMORY 4000 + &END MEMORY &END HF - &WF_CORRELATION - !explicit opposite-spin scaling - SCALE_S 1.3 - &RI_SOS_MP2 - !MINIMAX quadrature by default - QUADRATURE_POINTS 6 + &WF_CORRELATION + !explicit opposite-spin scaling + SCALE_S 1.3 + &RI_SOS_MP2 + !MINIMAX quadrature by default + QUADRATURE_POINTS 6 &END RI_SOS_MP2 - !Enabling low-scaling - &LOW_SCALING - MEMORY_CUT 3 - &END LOW_SCALING - &RI - &RI_METRIC - !Short range RI metric for SOS-MP2 - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 1.5 - &END RI_METRIC - &END RI - &INTEGRALS - ERI_METHOD GPW - &WFC_GPW - !Safe yet faster than default values - CUTOFF 200 - REL_CUTOFF 40 + !Enabling low-scaling + &LOW_SCALING + MEMORY_CUT 3 + &END LOW_SCALING + &RI + &RI_METRIC + !Short range RI metric for SOS-MP2 + POTENTIAL_TYPE TRUNCATED + CUTOFF_RADIUS 1.5 + &END RI_METRIC + &END RI + &INTEGRALS + ERI_METHOD GPW + &WFC_GPW + !Safe yet faster than default values + CUTOFF 200 + REL_CUTOFF 40 &END WFC_GPW &END INTEGRALS - &END WF_CORRELATION - &END XC - &END DFT - &SUBSYS - &CELL - ABC 9.8528 9.8528 9.8528 - &END CELL - &TOPOLOGY - COORD_FILE_FORMAT XYZ - COORD_FILE_NAME ./H2O-32.xyz - &END TOPOLOGY - &KIND H - BASIS_SET cc-DZ - BASIS_SET RI_AUX RI_DZ - POTENTIAL GTH-HF - &END KIND - &KIND O - BASIS_SET cc-DZ - BASIS_SET RI_AUX RI_DZ - POTENTIAL GTH-HF - &END KIND - &END SUBSYS + &END WF_CORRELATION + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.8528 9.8528 9.8528 + &END CELL + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./H2O-32.xyz + &END TOPOLOGY + &KIND H + BASIS_SET cc-DZ + BASIS_SET RI_AUX RI_DZ + POTENTIAL GTH-HF + &END KIND + &KIND O + BASIS_SET cc-DZ + BASIS_SET RI_AUX RI_DZ + POTENTIAL GTH-HF + &END KIND + &END SUBSYS &END FORCE_EVAL ``` @@ -186,7 +186,7 @@ exchange energy (EXX) calculated with the same orbitals. The `&HF` section in RP last step. If taken to be the same as the SCF (except for `FRACTION` and `MEMORY`), the stored ERIs can be reused and rescaled instead of recomputed, thus saving precious computational time. The `ADMM` keyword in RPA specifies that the EXX should be calculated within the ADMM approximation. -Note the truncated Coulomb potential used for HFX, and its cutoff radius of 4.5 Angstroms (< L/2), +Note the truncated Coulomb potential used for HFX, and its cutoff radius of 4.5 Angstroms (\< L/2), necessary for periodic HFX calculations. This cutoff radius is on the shorter size, and using a larger simulation cell would be advised. @@ -195,126 +195,126 @@ efficiency, as the default grid follows a Clenshaw-Curtis scheme, which requires integration points for the same accuracy. ```none -&GLOBAL - PROJECT TiO2 - RUN_TYPE CELL_OPT - PRINT_LEVEL MEDIUM -&END GLOBAL -&MOTION - &CELL_OPT - MAX_ITER 2 - &END CELL_OPT -&END MOTION -&FORCE_EVAL - STRESS_TENSOR ANALYTICAL - &DFT - BASIS_SET_FILE_NAME BASIS_ccGRB_UZH - BASIS_SET_FILE_NAME BASIS_ADMM_UZH - POTENTIAL_FILE_NAME POTENTIAL_UZH - SORT_BASIS EXP - !automatically generated RI basis set - AUTO_BASIS RI_AUX SMALL - - !enabling the ADMM2 approximation - &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD BASIS_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC PBEX - &END AUXILIARY_DENSITY_MATRIX_METHOD - - &MGRID - CUTOFF 600 - REL_CUTOFF 50 - NGRIDS 5 - &END MGRID - - &SCF - EPS_SCF 1.0E-6 - MAX_SCF 20 - &OT - PRECONDITIONER FULL_ALL - MINIMIZER DIIS - &END OT - &OUTER_SCF - MAX_SCF 5 - EPS_SCF 1.0E-6 - &END OUTER_SCF - &END SCF - - &XC - &XC_FUNCTIONAL - &PBE - SCALE_X 0.75 - &END PBE - &END XC_FUNCTIONAL - &HF - FRACTION 0.25 - !always use a short range potential < L/2 in periodic HFX - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.5 - &END INTERACTION_POTENTIAL - &MEMORY - !maximum memory allocated to HFX ERI storage, per MPI rank - !the optimal number depends on the specifics of the computer - MAX_MEMORY 4000 - &END MEMORY +&GLOBAL + PROJECT TiO2 + RUN_TYPE CELL_OPT + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &CELL_OPT + MAX_ITER 2 + &END CELL_OPT +&END MOTION +&FORCE_EVAL + STRESS_TENSOR ANALYTICAL + &DFT + BASIS_SET_FILE_NAME BASIS_ccGRB_UZH + BASIS_SET_FILE_NAME BASIS_ADMM_UZH + POTENTIAL_FILE_NAME POTENTIAL_UZH + SORT_BASIS EXP + !automatically generated RI basis set + AUTO_BASIS RI_AUX SMALL + + !enabling the ADMM2 approximation + &AUXILIARY_DENSITY_MATRIX_METHOD + METHOD BASIS_PROJECTION + ADMM_PURIFICATION_METHOD NONE + EXCH_CORRECTION_FUNC PBEX + &END AUXILIARY_DENSITY_MATRIX_METHOD + + &MGRID + CUTOFF 600 + REL_CUTOFF 50 + NGRIDS 5 + &END MGRID + + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 20 + &OT + PRECONDITIONER FULL_ALL + MINIMIZER DIIS + &END OT + &OUTER_SCF + MAX_SCF 5 + EPS_SCF 1.0E-6 + &END OUTER_SCF + &END SCF + + &XC + &XC_FUNCTIONAL + &PBE + SCALE_X 0.75 + &END PBE + &END XC_FUNCTIONAL + &HF + FRACTION 0.25 + !always use a short range potential < L/2 in periodic HFX + &INTERACTION_POTENTIAL + POTENTIAL_TYPE TRUNCATED + CUTOFF_RADIUS 4.5 + &END INTERACTION_POTENTIAL + &MEMORY + !maximum memory allocated to HFX ERI storage, per MPI rank + !the optimal number depends on the specifics of the computer + MAX_MEMORY 4000 + &END MEMORY &END HF - &WF_CORRELATION - &RI_RPA - MINIMAX_QUADRATURE - QUADRATURE_POINTS 6 - !calculate EXX with ADMM, using the same HF section as in SCF - !so that the integrals can be resued without recomputing - ADMM - &HF - FRACTION 1.0 - &INTERACTION_POTENTIAL - POTENTIAL_TYPE TRUNCATED - CUTOFF_RADIUS 4.5 - &END INTERACTION_POTENTIAL - &END HF - &END RI_RPA - !enabling low-scaling - &LOW_SCALING - MEMORY_CUT 3 + &WF_CORRELATION + &RI_RPA + MINIMAX_QUADRATURE + QUADRATURE_POINTS 6 + !calculate EXX with ADMM, using the same HF section as in SCF + !so that the integrals can be resued without recomputing + ADMM + &HF + FRACTION 1.0 + &INTERACTION_POTENTIAL + POTENTIAL_TYPE TRUNCATED + CUTOFF_RADIUS 4.5 + &END INTERACTION_POTENTIAL + &END HF + &END RI_RPA + !enabling low-scaling + &LOW_SCALING + MEMORY_CUT 3 &END LOW_SCALING - &RI - !overlap RI metric is appropriate for dense systems - &RI_METRIC - POTENTIAL_TYPE IDENTITY - &END RI_METRIC - &END RI - &INTEGRALS - ERI_METHOD GPW - !Safe yet faster than default values - &WFC_GPW - CUTOFF 200 - REL_CUTOFF 40 - &END WFC_GPW - &END INTEGRALS + &RI + !overlap RI metric is appropriate for dense systems + &RI_METRIC + POTENTIAL_TYPE IDENTITY + &END RI_METRIC + &END RI + &INTEGRALS + ERI_METHOD GPW + !Safe yet faster than default values + &WFC_GPW + CUTOFF 200 + REL_CUTOFF 40 + &END WFC_GPW + &END INTEGRALS &END WF_CORRELATION - &END XC - &END DFT - &SUBSYS - &CELL - ABC 9.330 9.330 9.107 - &END CELL - &TOPOLOGY - COORD_FILE_FORMAT XYZ - COORD_FILE_NAME ./TiO2.xyz - &END TOPOLOGY - &KIND Ti - BASIS_SET ccGRB-D-q12 - BASIS_SET AUX_FIT admm-dz-q12 - POTENTIAL GTH-PBE0-q12 - &END KIND - &KIND O - BASIS_SET ccGRB-D-q6 - BASIS_SET AUX_FIT admm-dz-q6 - POTENTIAL GTH-PBE0-q6 - &END KIND - &END SUBSYS + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.330 9.330 9.107 + &END CELL + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME ./TiO2.xyz + &END TOPOLOGY + &KIND Ti + BASIS_SET ccGRB-D-q12 + BASIS_SET AUX_FIT admm-dz-q12 + POTENTIAL GTH-PBE0-q12 + &END KIND + &KIND O + BASIS_SET ccGRB-D-q6 + BASIS_SET AUX_FIT admm-dz-q6 + POTENTIAL GTH-PBE0-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL ``` @@ -336,7 +336,9 @@ There are a few importnat input parameters for low-scaling post-HF calculations: consumption of the program is divided by three (initial and final tensors are not affected, as well as the data concerning the rest of the calculation). A higher value reduces the memory footprint, but leads to performance overheads. -- `RI METRIC`: the choice of RI metric is crucial for performance in periodic calculations. A - shorter ranged RI metric will generally be more efficient, while a longer ranged metric (e.g. TC +- `RI METRIC`: the choice of RI metric is crucial for performance in periodic calculations. + A\ + shorter ranged RI metric will generally be more efficient, while a longer ranged metric (e.g. + TC\ with a cutoff radius of 1.5 Angstrom) can be more accurate. See [](#Bussy2023) for a full discussion. diff --git a/docs/methods/electronic_structure/band/gw.md b/docs/methods/properties/bandstructure_gw.md similarity index 98% rename from docs/methods/electronic_structure/band/gw.md rename to docs/methods/properties/bandstructure_gw.md index 35bc7e19b8..df003c441c 100644 --- a/docs/methods/electronic_structure/band/gw.md +++ b/docs/methods/properties/bandstructure_gw.md @@ -1,4 +1,4 @@ -# Band structure from *GW* +# Electronic band structure from *GW* *GW* is a method for computing the electronic band structure of solids and molecular orbital energies of molecules. In this tutorial, we describe the band gap problem of DFT to motivate the @@ -74,8 +74,10 @@ $$ \varepsilon_{n\mathbf{k}}^{G_0W_0} = \varepsilon_{n\mathbf{k}}^\text{DFT} + \ We might interpret that we remove the spurious xc contribution from DFT, $\braket{\psi_{n\mathbf{k}}| -v_\text{xc}|\psi_{n\mathbf{k}}}$, from the DFT eigenvalue $\varepsilon_{n\mathbf{k}}^\text{DFT}$ and -we add the xc contribution from *G*0*W*0, $\braket{\psi_{n\mathbf{k}}| +v_\text{xc}|\psi_{n\mathbf{k}}}$, from the DFT eigenvalue +$\varepsilon_{n\mathbf{k}}^\text{DFT}$ and we add the xc contribution from +*G*0*W*0, +$\braket{\psi_{n\mathbf{k}}| \Sigma^{G_0W_0}(\varepsilon_{n\mathbf{k}}^{G_0W_0}) |\psi_{n\mathbf{k}}}$. CP2K also allows to perform eigenvalue-selfconsistency in $G$ (ev*GW*0) and diff --git a/docs/methods/properties/index.md b/docs/methods/properties/index.md index 1424a46925..d57078621f 100644 --- a/docs/methods/properties/index.md +++ b/docs/methods/properties/index.md @@ -9,6 +9,8 @@ optical/index x-ray/index infrared raman +bandstructure_gw nmr stm_images +resp_charges ``` diff --git a/docs/methods/properties/optical/bethe-salpeter.md b/docs/methods/properties/optical/bethe-salpeter.md index 22e5dc6831..7d652e5884 100644 --- a/docs/methods/properties/optical/bethe-salpeter.md +++ b/docs/methods/properties/optical/bethe-salpeter.md @@ -1,11 +1,10 @@ # *GW* + Bethe-Salpeter equation The Bethe-Salpeter equation (BSE) is a method for computing electronic excitation energies and -optical absorption spectra. We repeat the theory and implementation of BSE from \[[](#Graml2026)\] -in Sec. [1](#header-theory), in Sec. [2](#header-input) the BSE input keywords and in Sec. -[3](#header-example) a full CP2K input file of a BSE calculation and the corresponding output. For -further references on BSE, see \[[](#Blase2018), [](#Blase2020), [](#Bruneval2015), -[](#Sander2015)\]. +optical absorption spectra. We describe in Sec. [1](#header-theory) the theory and implementation of +BSE, in Sec. [2](#header-input) the BSE input keywords and in Sec. [3](#header-example) a full CP2K +input file of a BSE calculation and the corresponding output. For reviews on BSE, see +\[[](#Blase2018), [](#Blase2020), [](#Bruneval2015), [](#Sander2015)\]. (header-theory)= @@ -53,7 +52,7 @@ where $p,q,r,s \in [ 1, N_\mathrm{occ}+N_\mathrm{empty}]$ are KS orbital indices the screened Coulomb interaction is always computed from DFT quantitites, i.e. $W_{0}(\omega=0)$ enters the BSE. $(\mathbf{X}^{(n)},\mathbf{Y}^{(n)})$ with elements $X_{ia}^{(n)}$ and $Y_{ia}^{(n)}$ are the eigenvectors of the excitation $n$, which relate to the wave function of the -electronic excitation, +electronic excitation \[[](#Blase2020)\], $$ \begin{align} @@ -238,7 +237,8 @@ where we drop the excitation index $n$ from now on for better readability. For each excitation level $n$, we have then several quantities, which allow us to quantify the spatial extent of the electron, the hole and their combined two-particle character as combined electron-hole pair, i.e. as an exciton. By that, we can often determine the type of the excited -state, i.e. distinguish between, e.g., valence, Rydberg or charge-transfer states. +state, i.e. distinguish between, e.g., valence, Rydberg or charge-transfer states +\[[](#Mewes2018)\]. First, we define the distance between electron and hole as @@ -352,7 +352,7 @@ In the upper GW/BSE section, the following keywords have been used: Setting a small `ENERGY_CUTOFF_OCC` drastically reduces the computation time and the memory consumption, but also might affect the computed excitation energies $\Omega^{(n)}$. Recommended to use for large systems with more than 30 atoms, but we recommend a careful convergence test by - increasing `ENERGY_CUTOFF_OCC` and observing the effect on $\Omega^{(n)}$ \[[](#Graml2026)\]. + increasing `ENERGY_CUTOFF_OCC` and observing the effect on $\Omega^{(n)}$ \[[](#Liu2020)\]. - [ENERGY_CUTOFF_EMPTY](#CP2K_INPUT.FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.GW.BSE.ENERGY_CUTOFF_EMPTY) $E_\text{cut}^\text{empty}$: Analogous to `ENERGY_CUTOFF_OCC`, but for the empty states, i.e. only @@ -394,8 +394,8 @@ optical properties: - [XC_FUNCTIONAL](#CP2K_INPUT.FORCE_EVAL.DFT.XC.XC_FUNCTIONAL): Choose between one of the available xc-functionals. The starting point can have a profound influence on the excitation energies - \[[](#Graml2026)\]. Motivated by the discussion in \[[](#Graml2026)\], we strongly recommend to - use BSE@ev*GW*0@PBE, i.e. the PBE functional as DFT starting point (see also + \[[](#Knysh2024)\]. Motivated by the discussion in \[[](#Schambeck2024)\], we strongly recommend + to use BSE@ev*GW*0@PBE, i.e. the PBE functional as DFT starting point (see also [SELF_CONSISTENCY](#CP2K_INPUT.FORCE_EVAL.DFT.XC.WF_CORRELATION.RI_RPA.GW.SELF_CONSISTENCY)). - [BASIS_SET](#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.BASIS_SET): Specify the basis set, which affects $N_\mathrm{empty}$ and thus the size of the matrices $A_{ia,jb}$ and $B_{ia,jb}$. The @@ -410,11 +410,11 @@ $100 \cdot N_\mathrm{occ}^2 N_\mathrm{empty}^2$ Bytes. You can see $N_\mathrm{oc $N_\mathrm{empty}$ and the estimated memory consumption from the BSE output. The BSE implementation is well parallelized, i.e. you can use several nodes that can provide the memory. -We have benchmarked the numerical precision of our BSE implementation in \[[](#Graml2026)\] and -compared its results to the BSE implementation in FHI aims \[[](#Liu2020)\]. For our recommended -settings, i.e. BSE@ev*GW*0@PBE with the aug-cc-pVDZ basis set, we have found excellent -agreement with less than 5 meV mean absolute deviation averaged over the first 10 excitation levels -and the 28 molecules in *Thiel's set* for Singlet excitations. +We have benchmarked the numerical precision of our BSE implementation and compared its results to +the BSE implementation in FHI aims \[[](#Liu2020)\]. For our recommended settings, i.e. +BSE@ev*GW*0@PBE with the aug-cc-pVDZ basis set, we have found excellent agreement with +less than 5 meV mean absolute deviation averaged over the first 10 excitation levels and the 28 +molecules in *Thiel's set* for Singlet excitations. The current BSE implementation in CP2K works for molecules. The inclusion of periodic boundary conditions in a Γ-only approach and with full *k*-point sampling is work in progress. diff --git a/docs/methods/properties/optical/rtbse.md b/docs/methods/properties/optical/rtbse.md index 2a96f78dcd..d48d53d84d 100644 --- a/docs/methods/properties/optical/rtbse.md +++ b/docs/methods/properties/optical/rtbse.md @@ -166,68 +166,21 @@ absorption spectrum. The printing of all available properties is controlled in t RTBSE propagation are listed here - [DENSITY_MATRIX](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PRINT.DENSITY_MATRIX) - Prints - the elements of the density matrix in the MO basis into a file at every timestep. + the elements of the density matrix in the MO basis into a file at every timestep - [FIELD](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PRINT.FIELD) - Prints the elements of the - electric field applied at every time step. By default, the file name contains `FIELD` in its name - (rest is given by the name of the project). The example of the output follows - -``` -# Time [fs] field x [at.u.] field y [at.u.] field z [at.u.] - 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 - 0.20000000E-002 0.16409233E-025 0.00000000E+000 0.00000000E+000 - 0.40000000E-002 0.70473572E-024 0.00000000E+000 0.00000000E+000 - 0.60000000E-002 0.25791168E-022 0.00000000E+000 0.00000000E+000 -``` - + electric field applied at every time step - [MOMENTS](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PRINT.MOMENTS) - Prints the electric - dipole moment elements reported at every time step. By default, prints both real and imaginary - components into the standard output, as follows. When a filename is specified, the real and - imaginary components are saved to separate files. - -``` - MOMENTS_TRACE_RE|# Time [fs] re(mom_t) x [at.u.] re(mom_t) y [at.u.] re(mom_t) z [at.u.] - MOMENTS_TRACE_RE| 0.00000000E+000 0.29242549E-007 0.00000000E+000 0.00000000E+000 - MOMENTS_TRACE_IM|# Time [fs] im(mom_t) x [at.u.] im(mom_t) y [at.u.] im(mom_t) z [at.u.] - MOMENTS_TRACE_IM| 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 - MOMENTS_TRACE_RE| 0.20000000E-002 0.19484725E-002 0.00000000E+000 0.00000000E+000 - MOMENTS_TRACE_IM| 0.20000000E-002 0.20709485E-020 0.00000000E+000 0.00000000E+000 - MOMENTS_TRACE_RE| 0.40000000E-002 0.38810614E-002 0.00000000E+000 0.00000000E+000 - MOMENTS_TRACE_IM| 0.40000000E-002 0.12130849E-017 0.00000000E+000 0.00000000E+000 -``` - + dipole moment elements reported at every time step - [MOMENTS_FT](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PRINT.MOMENTS_FT) - Prints the - Fourier transform of the dipole moment elements time series. By default, the output file includes - `MOMENTS_FT` in its name, with example below - -``` -# omega [at.u.] x,real [at.u.] x,imag [at.u.] y,real [at.u.] y,imag [at.u.] z,real [at.u.] z,imag [at.u.] - -0.37995746E+002 0.00000000E+000 -0.00000000E+000 -0.00000000E+000 0.00000000E+000 -0.00000000E+000 0.00000000E+000 - -0.37235831E+002 0.00000000E+000 0.00000000E+000 -0.00000000E+000 0.00000000E+000 -0.00000000E+000 0.00000000E+000 - -0.36475916E+002 0.00000000E+000 -0.00000000E+000 -0.00000000E+000 0.00000000E+000 -0.00000000E+000 0.00000000E+000 - -0.35716001E+002 0.00000000E+000 0.00000000E+000 -0.00000000E+000 0.00000000E+000 -0.00000000E+000 0.00000000E+000 -``` - + Fourier transform of the dipole moment elements time series - [POLARIZABILITY](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PRINT.POLARIZABILITY) - Prints - elements of the Fourier transform of polarizability. Elements may be specified, but a reasonable - guess is made if not specified. The output filename contains `POLARIZABILITY` by default. Example - output is shown below - -``` -# omega [at.u.] real pol. elem. 1 1 imag pol. elem. 1 1 real pol. elem. 2 1 imag pol. elem. 2 1 real pol. elem. 3 1 imag pol. elem. 3 1 - -0.37995746E+002 -0.68121670E+011 -0.18127288E+010 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 - -0.36475916E+002 0.60890185E+010 0.55419866E+009 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000 - -0.34956086E+002 -0.65208145E+009 -0.10855213E+009 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 - -0.33436257E+002 0.77398877E+008 0.17348325E+008 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000 -``` - + an element of the Fourier transform of polarizability. - [RESTART](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PRINT.RESTART) - Controls the name of - the restart files. Three files are produced -- real and imaginary parts of the instantaneous - density `matrix` at the last converged timestep, in binary format, and an `info` file, storing the - index of the last timestep. + the restart file - note that for RT-BSE calculations, the [EACH](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PRINT.RESTART.EACH) section should have [MD](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PRINT.RESTART.EACH.MD) keyword set to 1 to - enable restarts at arbitrary number of iteration steps, default is 20 + enable restarts at arbitrary number of iteration steps When [RESTART](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PRINT.RESTART), [MOMENTS](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PRINT.MOMENTS) and diff --git a/docs/methods/properties/optical/tddft.md b/docs/methods/properties/optical/tddft.md index dcd6ac68cb..11908b4f4e 100644 --- a/docs/methods/properties/optical/tddft.md +++ b/docs/methods/properties/optical/tddft.md @@ -4,14 +4,11 @@ This is a short tutorial on how to run linear-response time-dependent density fu (LR-TDDFT) computations for absorption and emission spectroscopy. The TDDFT module enables a description of excitation energies and excited-state computations within the Tamm-Dancoff approximation (TDA) featuring GGA and hybrid functionals as well as semi-empirical simplified TDA -kernels and noncollinear kernels for spin-flip excitations. The details of the implementation can be -found in [Strand2019] and in [](#Hehn2022) for corresponding excited-state gradients of -spin-conserving excitations and in [](#HernandezSegura2025) for excited-states energies and -gradients of spin-flip excitations. Note that the current module is based on an earlier TDDFT +kernels. The details of the implementation can be found in [Strand2019] and in [Hehn2022] for +corresponding excited-state gradients. Note that the current module is based on an earlier TDDFT implementation [](#Iannuzzi2005). Please cite these papers if you were to use the TDDFT module for the computation of excitation energies ([Strand2019], [](#Iannuzzi2005)) or excited-state gradients -([](#Hehn2022)) of spin-conserving excitations and [](#HernandezSegura2025) for spin-flip -excited-state energies and gradients. +([Hehn2022]). ## Brief theory recap @@ -511,4 +508,5 @@ orbitals. It is possible to print the NTOs as `CUBE_FILES` or in Molden format, being activated with the keyword [MOS_MOLDEN](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.TDDFPT.PRINT.MOS_MOLDEN). +[hehn2022]: #Hehn2022 [strand2019]: https://doi.org/10.1063/1.5078682 diff --git a/docs/methods/properties/optical/vibronicspec.md b/docs/methods/properties/optical/vibronicspec.md index 5d1afd7345..54a8595953 100644 --- a/docs/methods/properties/optical/vibronicspec.md +++ b/docs/methods/properties/optical/vibronicspec.md @@ -156,8 +156,8 @@ basis set, and convergence settings, across all calculations. The optimized geom the chosen computational setup, so using different parameters in vibrational analysis and spectrum calculation could mean the geometry is no longer at the true minimum for those new settings. The geometry in this tutorial is optimized using `PBE0` functional and `TZVP-MOLOPT-PBE0-GTH` basis -sets. The [ADMM](#CP2K_INPUT.FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD) approximation -([](#Guidon2010)) is also used with `admm-dzp` basis to reduce the cost of exchange integrals. +sets. [ADMM](#CP2K_INPUT.FORCE_EVAL.DFT.AUXILIARY_DENSITY_MATRIX_METHOD)[](#Guidon2010) +approximation is also used with `admm-dzp` basis to reduce the cost of exchange integrals. ### 1. Vibrational modes and frequencies @@ -327,8 +327,8 @@ than the default, to ensure more accurate excitation energies. We also ask to pr we set a [THRESHOLD](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.TDDFPT.PRINT.FORCES.THRESHOLD) of 0.001. This means forces are only calculated for states whose oscillator strength is above that value. Filtering out weak states helps keep the calculation efficient. You can also list specific states explicitly -with the [LIST](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.TDDFPT.PRINT.FORCES.LIST) keyword -([Strand2019](https://doi.org/10.1063/1.5078682), [](#Iannuzzi2005), [](#Hehn2022)). +with the [LIST](#CP2K_INPUT.FORCE_EVAL.PROPERTIES.TDDFPT.PRINT.FORCES.LIST) keyword (\[Strand2019\], +[](#Iannuzzi2005), \[Hehn2022\]). The output file we need is `so2-TDFORCE-1_0.tdfrc` file, which contains the spectrum data and the forces in this format: @@ -425,7 +425,7 @@ calculation parameters are: - Spectrum type (absorption or fluorescence) - States to include, it can take different arguments: - "all", includes all states that have forces in TDFORCE file - - a list like [1, 2, 5] to explicitly give state numbers + - a list like \[1, 2, 5\] to explicitly give state numbers - "threshold:0.001", this option works like the THRESHOLD filter we used in the TDDFT force calculation, including only states with oscillator strength above 0.001. diff --git a/docs/methods/electronic_structure/population/resp_1atom_fitpoints.png b/docs/methods/properties/resp_1atom_fitpoints.png similarity index 100% rename from docs/methods/electronic_structure/population/resp_1atom_fitpoints.png rename to docs/methods/properties/resp_1atom_fitpoints.png diff --git a/docs/methods/electronic_structure/population/resp_ch3oh_fitpoints.png b/docs/methods/properties/resp_ch3oh_fitpoints.png similarity index 100% rename from docs/methods/electronic_structure/population/resp_ch3oh_fitpoints.png rename to docs/methods/properties/resp_ch3oh_fitpoints.png diff --git a/docs/methods/electronic_structure/population/resp.md b/docs/methods/properties/resp_charges.md similarity index 100% rename from docs/methods/electronic_structure/population/resp.md rename to docs/methods/properties/resp_charges.md diff --git a/docs/methods/electronic_structure/population/resp_corrugated_fitpoints.png b/docs/methods/properties/resp_corrugated_fitpoints.png similarity index 100% rename from docs/methods/electronic_structure/population/resp_corrugated_fitpoints.png rename to docs/methods/properties/resp_corrugated_fitpoints.png diff --git a/docs/methods/electronic_structure/population/resp_monolayer_fitpoints.png b/docs/methods/properties/resp_monolayer_fitpoints.png similarity index 100% rename from docs/methods/electronic_structure/population/resp_monolayer_fitpoints.png rename to docs/methods/properties/resp_monolayer_fitpoints.png diff --git a/docs/methods/properties/x-ray/delta-kick.md b/docs/methods/properties/x-ray/delta-kick.md index 1d35340591..3a5a3a7192 100644 --- a/docs/methods/properties/x-ray/delta-kick.md +++ b/docs/methods/properties/x-ray/delta-kick.md @@ -92,9 +92,10 @@ efficiency the propagation parameters are set to focus only on one specific part ### Absorption spectrum Under the assumption of linear response to the perturbation,\ -the real and imaginary part of the calculated frequency-dependent polarizability define the nature -of the response. If the frequency is at an electronic resonance, then the polarizability has an -imaginary part. The polarizability is pure real off resonances. +the real and imaginary part of the +calculated frequency-dependent polarizability define the nature of the response. If the frequency is +at an electronic resonance, then the polarizability has an imaginary part. The polarizability is +pure real off resonances. From one Real-Time propagation, one can obtain three components of the polarizability tensor. For instance, applying a $\delta$-kick along $x$ provides the components $\alpha_{xx}$, $\alpha_{yx}$ diff --git a/docs/methods/properties/x-ray/tddft.md b/docs/methods/properties/x-ray/tddft.md index 87d2ba6d24..90bd49ec27 100644 --- a/docs/methods/properties/x-ray/tddft.md +++ b/docs/methods/properties/x-ray/tddft.md @@ -543,7 +543,7 @@ for 2px, 2py and 2pz. To avoid cancelling contributions, the sum of the absolute Hybrid functionals with high fraction of Hartree-Fock exchange are know to perform well for core spectroscopy. PBEh($\alpha=0.45$) and BHandHLYP have had success with this particular implementation. In periodic boundary conditions, the truncated Coulomb operator should be used (with -truncation radius < half cell parameter). +truncation radius \< half cell parameter). For appropriate description of core states, all-electron basis sets should be used for the excited atom(s). MOLOPT basis sets and pseudopotentials can be used on all other atoms. There exist core diff --git a/docs/methods/qm_mm/builtin.md b/docs/methods/qm_mm/builtin.md index efeecb79bc..5897f93303 100644 --- a/docs/methods/qm_mm/builtin.md +++ b/docs/methods/qm_mm/builtin.md @@ -90,7 +90,7 @@ input file. We can now move on to actually running CP2K. We will first run 1000 steps of energy minimization (or fewer, depending on the convergence) with the input file `em.inp` to eliminate bad contacts. For quantities like cell size, for instance, CP2K allows you to specify your units by placing them in -brackets, for instance [TIMESTEP](#CP2K_INPUT.MOTION.MD.TIMESTEP) [fs] 0.5. +brackets, for instance [TIMESTEP](#CP2K_INPUT.MOTION.MD.TIMESTEP) \[fs\] 0.5. ```none cp2k can be run using a single process: diff --git a/docs/methods/qm_mm/gromacs.md b/docs/methods/qm_mm/gromacs.md index bf665ef2c6..272108d476 100644 --- a/docs/methods/qm_mm/gromacs.md +++ b/docs/methods/qm_mm/gromacs.md @@ -1,41 +1,10 @@ -# QM/MM with GROMACS +# QM/MM with Gromacs -GROMACS can use CP2K as a quantum-mechanical engine for QM/MM simulations. In such workflows, -GROMACS handles the classical molecular mechanics model, topology, constraints, and sampling -machinery, while CP2K evaluates the electronic structure of the selected QM region and returns -energies and forces. +Unfortunately no one has gotten around to writing this page yet :-( -This setup is useful when the chemically active part of a system must be described with -electronic-structure methods, but the surrounding solvent, biomolecule, or material environment is -too large for a full QM treatment. Typical applications include reactions in enzymes, solvated -molecular complexes, and embedded active sites. +In the meantime, the following links might be helpful: -## Setup Outline - -1. Build GROMACS with CP2K QM/MM support and make sure it can find the CP2K executable and data - directory. -1. Prepare and equilibrate the classical system with ordinary GROMACS tools. -1. Select the QM atoms and provide a CP2K input fragment for the quantum region. -1. Choose the coupling model, charge treatment, and boundary handling consistently with the target - system. -1. Start from short test trajectories and inspect both the GROMACS and CP2K output before running - production simulations. - -The CP2K part follows the same Quickstep setup principles as a standalone calculation: choose -compatible basis sets and pseudopotentials, converge the real-space grid, and use SCF settings that -are robust for the geometry changes expected during the trajectory. - -```{youtube} zSt8KQ2Hf3c ---- -align: center -privacy_mode: ---- -``` - -## External Resources - -- [Installation guide](https://manual.gromacs.org/current/install-guide/) (see the CP2K QM/MM build - instructions) +- [Installation guide](https://manual.gromacs.org/current/install-guide/index.html#building-with-cp2k-qm-mm-support) - [Best practices guide](https://docs.bioexcel.eu/qmmm_bpg/en/main/index.html) - [Gromacs manual](https://manual.gromacs.org/current/reference-manual/special/qmmm.html) - [Tutorial](https://github.com/bioexcel/gromacs-2022-cp2k-tutorial) diff --git a/docs/methods/sampling/ehrenfest.md b/docs/methods/sampling/ehrenfest.md index ca0719d83d..473e5d23da 100644 --- a/docs/methods/sampling/ehrenfest.md +++ b/docs/methods/sampling/ehrenfest.md @@ -33,9 +33,9 @@ radiation. The light is then treated classically using, either the length gauge systems, or the velocity gauge for periodic systems. A rather general derivation for Ehrenfest (non-adiabatic quantum-classical molecular) dynamics can -be obtained starting from the action of a system. For a situation in which the electrons are treated -quantum mechanically, while the nuclei are treated classically the total action can be written as -the sum of the two environments +be obtained starting from the action of a system. For a situation in which the the electrons are +treated quantum mechanically while the nuclei are treated classically the total action can be +written as the sum of the two environments $$ A = A_c + A_q \qquad A_c = \int_{t_0}^{t_f} \left[ \sum_A \frac{M_A}{2}\dot{\bf R}_A -U({\bf R},t)\right]dt @@ -51,10 +51,10 @@ $$ Evaluating these expressions in the framework of TDDFT, the equations of motion become $$ -M\ddot{\bf R} = -\frac{\partial}{\partial {\bf R}} U({\bf R},t) - \sum_j\left\langle \psi^j \left| \frac{\partial}{\partial{\bf R}} V_{\text{int}}({\bf r},{\bf R})\right| \psi^j \right\rangle +M\ddot{\bf R} = -\frac{\partial}{\partial {\bf R}} U({\bf R},t) - \sum_j\left\langle \Psi^j \left| \frac{\partial}{\partial{\bf R}} V_{\text{int}}({\bf r},{\bf R})\right| \Psi^j \right\rangle $$ -for the nuclear motion, while for the electrons the time dependent SE as given above is used. These +for the nuclear motion, wile for the electrons the time dependent SE as given above is used. These equations are valid for the exact wavefunctions. In the Kohn-Sham approach, the wavefunctions are replaced by a linear combination of basis functions. For plane waves the equations remain the same, since they do not depend on the nuclear coordinates and therefore are independent of the change of @@ -89,7 +89,7 @@ the matrix in the exponential of the propagator becomes fully complex. ## Running real time time dependend DFT in CP2K To run RTP or Ehrenfest MD with CP2K, the corresponding [RUN_TYPE](#CP2K_INPUT.GLOBAL.RUN_TYPE) in -the [GLOBAL](#CP2K_INPUT.GLOBAL) section has to be selected, and the [MD](#CP2K_INPUT.MOTION.MD) +the \[GLOBAL\] (#CP2K_INPUT.GLOBAL) section has to be selected, and the [MD](#CP2K_INPUT.MOTION.MD) section has to be present to specify the time step length `TIMESTEP` and the desired number of steps (`STEPS`). It is crucial to set an appropriate time step to propagate the electronic degrees of freedom, i.e., in the order of atto-seconds. All other input parameters related to the RT-TDDFT run @@ -104,8 +104,8 @@ usual [WFN_RESTART_FILE_NAME](#CP2K_INPUT.FORCE_EVAL.DFT.WFN_RESTART_FILE_NAME) Three different propagators are available in CP2K, the enforced time-reversible symmetry propagator (ETRS), the exponential midpoint (EM) propagator, and the Crank-Nicholson propagator which can be -seen as a first order Padé approximation of the EM propagator. The ETRS approach starts with an -exponential approximation to the evolution operator $\hat{U}(t,0)=\exp{[-it\hat{H}(0)]}$, to then +seen as a first order Pad'e approximation of the EM propagator. The ETRS approach starts with an +exponential approximation to the evolution operator $\hat{U}(t,0)=\exp{-it\hat{H}(0)}$, to then compute the final time-reversible and unitary propagator self-consistently. In the real time propagation scheme (fixed ionic positions) the self consistent solution only involves the calculation of the new Kohn-Sham matrix for the propagated coefficients. For Ehrenfest MD, the @@ -123,10 +123,10 @@ given by `EPS_ITER`. In terms of computational cost, the most expensive part is the evaluation of the matrix exponential in the propagator. Four different methods among those listed in have been implemented in CP2K, i.e., -the Taylor expansion, he diagonalization, the Padé approximation, and the Arnoldi subspace +the Taylor expansion, he diagonalization, the Pad'e approximation, and the Arnoldi subspace iteration, to be selected via the `MAT_ESP` input key. The Arnoldi method often provides a superior performance. Comparing the theoretical scaling, the Arnoldi method is expected to be about 5 times -as fast as Padé or Taylor. However, the Padé approximation can be sometime the faster and more +as fast as Pad'e or Taylor. However, the Pade approximation can be sometime the faster and more stable choice than the Arnoldi method (e.g., large time step). Since propagation schemes require an iterative procedure, it is convenient to apply an extrapolation scheme in order to speed up convergence. For Ehrenfest dynamics, an extrapolation based on the product of the density and the @@ -140,7 +140,7 @@ keyword). ## The external electric field -One of the most relevant application domains for RT-TDDFT is the study of light-matter interactions, +One of the most relevant application domains for RT-TDDFT is the study of light?matter interactions, e.g., in the field of spectroscopy, excited state dynamics and radiation damage. To mimic these phenomena, at any time during the propagation, it is possible to apply a time dependent electric field ${\bf E}(t)$. The applied field is in general modulated by an envelope function, @@ -166,12 +166,15 @@ $$ In the time dependent KS equations, the vector potential ${\bf A}(t)$ appears in the kinetic energy term and, in the case where non-local pseudopotentials are used, the gauge field also transforms the -electron-ion interaction. To use this representation the `VELOCITY_GAUGE` input keyword has to be +electron?ion interaction. To use this representation the `VELOCITY_GAUGE` input keyword has to be activated. The total energy varies with time as the applied external field interacts with the system. To monitor the time evolution of the field as well as of the various terms contributing to the total electronic energy, the corresponding print key can be activated from the [REAL_TIME_PROPAGATION](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION) section. +with $\Delta C$ as the difference of coefficient matrices in two successive steps, and $\epsilon$ +given by `EPS_ITER`. + ## Resonant Excitation The input file provided below starts a RT--TDDFT simulation for an isolated carbon monoxide molecule @@ -185,12 +188,13 @@ This equation is propagated for each $i$ electron with a time step $\delta t$: t collectively over time in a **continuous manner**. Especially, the energy evolution is continuous: the electrons cannot absorb exactly one photon at a given frequency to instantaneously go from one electronic state to another.\ -If one applies a field resonant with a given electronic transition, the MOs involved in this -transition will gradually be transformed from their initial state to the corresponding excited -state. This will happen in real-time without defining any specific electronic transition before -starting the simulation. Some preliminary calculations to determine the spectral features of the -system under study are in general useful to better define the desired properties of the perturbing -field. For core state excitations these information can be obtained by XAS simulations. +If one applies a field resonant with a given electronic transition, +the MOs involved in this transition will gradually be transformed from their initial state to the +corresponding excited state. This will happen in real-time without defining any specific electronic +transition before starting the simulation. Some preliminary calculations to determine the spectral +features of the system under study are in general useful to better define the desired properties of +the perturbing field. For core state excitations these information can be obtained by XAS +simulations. Once the RTP has started, the evolution of the electronic structure can be monitored by means of several descriptors, like the time dependent dipole moment, current density, total electronic @@ -200,7 +204,7 @@ while monitoring density differences is usually helpful to detect charge transfe By projecting the time-dependent molecular orbitals onto some reference states (e.g., the initial MOs) means computing the overlap between the propagated orbital -$\psi_i({\bf r}, t) = \sum_\alpha C_{i\alpha}(t)\phi_\alpha({\bf r})$ and any reference orbital +$\psi_i({\bf r}, t) = \sum_\alpha C_{i\alpha}(t)\phi({\bf r})$ and any reference orbital $\psi^{\text{ref}}_m$. For instance, considering as reference orbitals the static unoccupied ones, the quantity @@ -246,6 +250,7 @@ RTP.inp is the input file used for such simulation: FILENAME =applied_field &END FIELD &PROJECTION_MO + REFERENCE_TYPE SCF REF_MO_FILE_NAME RTP-RESTART.wfn REF_MO_INDEX -1 SUM_ON_ALL_REF .FALSE. @@ -258,6 +263,7 @@ RTP.inp is the input file used for such simulation: &END PRINT &END PROJECTION_MO &PROJECTION_MO + REFERENCE_TYPE XAS_TDP REF_MO_FILE_NAME ${EXC_STATE_1} TD_MO_INDEX -1 SUM_ON_ALL_TD .FALSE. @@ -268,6 +274,7 @@ RTP.inp is the input file used for such simulation: &END PRINT &END PROJECTION_MO &PROJECTION_MO + REFERENCE_TYPE XAS_TDP REF_MO_FILE_NAME ${EXC_STATE_2} TD_MO_INDEX -1 SUM_ON_ALL_TD .FALSE. @@ -381,18 +388,18 @@ Note that the smaller this threshold, the more iterations per time step will be Hence, we have set the maximal iteration number [MAX_ITER](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.MAX_ITER) at quite high value of 100. The time step used is rather small since we have to describe a core-hole excitation process that -takes place with a typical frequency of 529 eV. Following the rule of thumb to use a time step 10 -times smaller than the field wavelength, we set [TIMESTEP](#CP2K_INPUT.MOTION.MD.TIMESTEP) to +takes place with a typical frequency of 529 eV. Following the rule of thumb to set the time step to +about 10 times the field frequency, we set [TIMESTEP](#CP2K_INPUT.MOTION.MD.TIMESTEP) to `[fs] 0.00078` ### Field parameters The field is defined by its envelope, its intensity, its polarization along the laboratory x, y, and z-axis, its wavelength, and the original phase. Several types of field envelopes can be used. Here -we use a Gaussian with a width of $\sigma=0.3073$ fs and centered at $T0=1.3190$ fs. The intensity -used is 4.08E+13 W.cm$^{-2}$. Along with a carrying frequency of 529 eV (approximately 2.34374655955 -nm), it should promote about $10^{-3}$ electrons from the Oxygen 1s to the first available excited -state. +we use a Gaussian one with a width of $\sigma=0.3073$ fs and centered at $T0=1.3190$ fs. The +intensity used is 4.08E+13 W.cm$^{-2}$. Along with a carrying frequency of 529 eV (approximately +2.34374655955 nm), it should promote about $10^{-3}$ from the Oxygen 1s to the first available +excited state. ```none &EFIELD @@ -423,6 +430,7 @@ First, let us have a look at the projection toward the ground state: ```none &PROJECTION_MO + REFERENCE_TYPE SCF REF_MO_FILE_NAME RTP-RESTART.wfn REF_MO_INDEX -1 SUM_ON_ALL_REF .FALSE. @@ -443,10 +451,12 @@ All the time-dependent Molecular Orbitals are projected by setting to `.FALSE.`. This calculation is spin-independent so one does not have to define the spin of the MO to project. -The reference to project onto is loaded from the file `RTP-RESTART.wfn`, which is the ground state -obtained from the SCF calculation. Note that you can define a wave-function that is not the ground -state as long as the wave-function description (basis set, number of electrons...) is the same as -the one used for the real-time propagation. +The reference to projected to is loaded from the file `RTP-RESTART.wfn`, which is the ground state +obtained after the SCF cycles. Note that you can define a wave-function that is not the ground state +as long as the wave-function description (basis set, number of electrons...) is the same as the one +used for the real-time propagation. The +[REFERENCE_TYPE](#CP2K_INPUT.FORCE_EVAL.DFT.REAL_TIME_PROPAGATION.PRINT.PROJECTION_MO.REFERENCE_TYPE) +defaults to `SCF`. All the molecular orbitals available in this reference wave-function will be used as a reference for the projection by setting @@ -469,6 +479,7 @@ excited-states: ```none &PROJECTION_MO + REFERENCE_TYPE XAS_TDP REF_MO_FILE_NAME ${EXC_STATE_1} TD_MO_INDEX -1 SUM_ON_ALL_TD .FALSE. @@ -481,20 +492,15 @@ excited-states: ``` In this case, all the time-dependent MO are involved in the projection and stored separately. This -time, the reference wave function is obtained from an XAS_TDP calculation, see the -[RESTART_WFN](https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/PRINT/RESTART_WFN.html) -option of the XAS_TDP module in the CP2K input reference. When requesting to print an excited state -wavefunction, the resulting .wfn file is that of the groundstate wavefunction except that the -initial orbital from which the electron is excited is replaced by the final orbital where the -electron is excited to. Therefore, please be aware that the ordering of the orbitals will affect -which file the excited orbital is written to. This is especially important to look out for if the -initial orbital is not of the lowest energy. - -XAS_TDP will save one .wfn file per printed excited state, and the projection during RTP is obtained -by: +time, the reference wave function is supposed to be from an XAS_TDP calculation, see Linear Response +input file in the +[tutorial archive](https://github.com/cp2k/cp2k-examples/tree/master/rtp_field_xas). Running with +the proper parameters, this XAS_TDP run saves one .wfn file per excited state. Using +`REFERENCE_TYPE XAS_TDP`, the projection uses automatically the state saved in the produced wave +function file as the reference: $$ -n_{\omega}^i(t) = |\langle\omega | \psi_i(t)\rangle|^2 = |\sum_{ab} \left( C_\omega^a \right)^* c_i^b(t) S_{ab} |^2 +n_{\omega}^i(t) = |<\omega | \psi_i(t)>|^2 = |\sum_{ab} \left( C_\omega^a \right)^* c_i^b(t) S_{ab} |^2 $$ where $C_{\omega\alpha}$ is the $a^{\text{th}}$ atomic coefficient of the excited state found in the diff --git a/docs/methods/sampling/molecular_dynamics.md b/docs/methods/sampling/molecular_dynamics.md index 291e39fd69..d2e6f1dc65 100644 --- a/docs/methods/sampling/molecular_dynamics.md +++ b/docs/methods/sampling/molecular_dynamics.md @@ -1,13 +1,22 @@ # Molecular Dynamics -Molecular dynamics (MD) simulates how atoms and molecules move in time. It is widely used to sample -finite-temperature behaviour, compute thermodynamic averages, and analyse dynamical properties such -as diffusion, vibrations, structural fluctuations, and reaction events. MD trajectories are also a -common starting point for more advanced simulation and analysis techniques. +Molecular dynamics is a good method to perform thermodynamical averages, and to look at dynamical +properties. It is also a good starting point for many other more advanced techniques. -In CP2K, the forces used for MD are provided by a selected `FORCE_EVAL` method. The same MD driver -can therefore be used with classical force fields, machine-learning potentials, QM/MM, -semi-empirical methods, and Born-Oppenheimer ab-initio molecular dynamics (AIMD). +During an MD one expects the density to change more or less continuously, thus it is possible to use +the solutions of the previous steps to create the new initial guess for the density (and +wavefunctions for OT). Indeed cp2k can use different +[EXTRAPOLATION](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EXTRAPOLATION) techniques. + +For MD a good extrapolation is `PS` with an +[EXTRAPOLATION_ORDER](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EXTRAPOLATION_ORDER) of 3. If you are doing +something where from one step to the other there is little continuity, (geometry optimization, +montecarlo), then something with little continuity like `LINEAR_PS` or just the previous density +(`USE_PREV_P`) might be better. If you change the particle number then pick `USE_GUESS` that +restarts from scratch with the restart method choosen in +[SCF_GUESS](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.SCF_GUESS). The `ASPC` extrapolation is used in +connection with langevin and a reduced SCF convergence (just on SCF step) and history restart to +simulate big systems. ```{youtube} cGDiVSWpXLc --- @@ -17,350 +26,78 @@ privacy_mode: --- ``` -## Basic setup +## Trajectory -Select an MD calculation with [`RUN_TYPE MD`](#CP2K_INPUT.GLOBAL.RUN_TYPE). The main MD controls are -in [MOTION/MD](#CP2K_INPUT.MOTION.MD): [ENSEMBLE](#CP2K_INPUT.MOTION.MD.ENSEMBLE) selects the -propagator, [STEPS](#CP2K_INPUT.MOTION.MD.STEPS) or [MAX_STEPS](#CP2K_INPUT.MOTION.MD.MAX_STEPS) -sets the length of the run, [TIMESTEP](#CP2K_INPUT.MOTION.MD.TIMESTEP) sets the integration step, -and [TEMPERATURE](#CP2K_INPUT.MOTION.MD.TEMPERATURE) is used for velocity initialisation and as the -constant-temperature target. +With the printkey [TRAJECTORY](#CP2K_INPUT.MOTION.PRINT.TRAJECTORY) you can control the output of +the trajectory. The name of the file is by default `projectname-pos-1.xyz` and projectname is +whatever you have written in [PROJECT_NAME](#CP2K_INPUT.GLOBAL.PROJECT_NAME). In the prinkey you can +also change the format from xyz to something else. -A minimal fixed-energy MD block is: +An interesting file to check is the `projectname-1.ener` file, in it you can find the following +columns: ```none -&GLOBAL - RUN_TYPE MD - PROJECT_NAME my_md -&END GLOBAL - -&MOTION - &MD - ENSEMBLE NVE - STEPS 10000 - TIMESTEP 0.5 - TEMPERATURE 300 - &END MD -&END MOTION +md_step, time[fs], e_kin [hartree], temp[K], e_pot [hartree], e_tot [hartree], cpu_time_per_step [s] ``` -The force method is defined independently in [FORCE_EVAL](#CP2K_INPUT.FORCE_EVAL). +You should always check it and look at how the system equilibrates. -## Preliminary considerations +The `.ener` file and other interesting trajectory files are all controlled with from the +[PRINT](#CP2K_INPUT.MOTION.PRINT) section. -Universal to every atomistic simulation and every program, a number of crucial points must be -carefully considered before setting up a molecular dynamics task and investing copious amounts of -computational resources. As a starter, this section discusses preliminary factors in the choice of -the spatiotemporal scale of the trajectory, periodic boundary condition. force method, and the -initial structure. +## MD Convergence -### Space and time scale +If the MD has to be trusted then one should be sure that the trajectory can be trusted. Actually a +simple, and very sensitive test that there are no big technical errors is to perform an NVE +trajectory and look at the energy conservation. The energy conservation has normally two features, +short time oscillations (that are larger when the system is not yet equilibrated) and a long range +drift. If you express these in *K*, then you can compare them with the temperature that you are +simulating at. Another (equivalent) possibility is to express them as fraction of the kinetic +energy. The oscillation and drift (normally per *ps*, but it also depends on how many picoseconds +you want to simulate, and if you want an NVE trajectory) should be small with respect to the kinetic +energy (1% or less is a good value, but obviously it depends on the accuracy that you want to +achieve, more might be acceptable, or less needed). -Even when taking the ergodic hypothesis as granted, statistical analysis on target properties at -thermodynamic equilibrium has to be performed on top of sufficient sampling. The (auto)correlation -length and (auto)correlation time provide estimates for the space and time scale where measurements -of some property retain a memory of past states and are not fully statistically independent. It is -important to learn about their typical values in the same or similar systems, and take adequate -multiples as the size of the system and the length of the trajectory. +To improve the energy conservation one can either improve the forces with +[EPS_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.EPS_SCF) and +[EPS_DEFAULT](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT), improve $\tilde n$ increasing the cutoff, +and reduce the timestep. For the timestep a good value is normally around 1 fs, but if you are +simulating high temperature or special system you might need to reduce it. Normally having good +forces and larger timestep is advantageous. Obviously the timestep cannot be larger than the period +of the highest oscillation of the system (typically H atoms, that is the reason why sometimes D +atoms are used). -On the other hand, non-equilibrium irreversible processes such as phase transitions and chemical -reactions are also observable at some time and space resolution. Experimentally it is determined by -the sensitivity of instrumental characterization and analysis methods, with certain precise -definitions of the states before and after the process. Unfortunately, many experiments take place -in real life in a macroscopic time interval that exceeds the capability of simulation; for instance, -a chemical reaction taking days, hours, or even just seconds to happen may not be replicatable in -AIMD simulations with trajectory on the picosecond or nanosecond scale starting with only a bunch of -reactants randomly packed together, however thermodynamically favorable it is. Again, it is better -to survey literatures with relevant kinetic data and have a clear understanding of the typical free -energy barriers and reaction rates before proceeding to simulations. Even static thermochemistry -calculations for the profile of energy landscape via optimization of minima and transition states, -vibrational analysis and evaluation of single-point energy would be helpful. To simulate difficult -reactions by molecular dynamics in a short trajectory, advanced _enhanced sampling_ methods such as -[](./metadynamics) may be necessary. - -### Periodic boundary condition - -**Periodic boundary condition** ({term}`PBC`) may or may not be used in the molecular dynamics -simulation, and there are caveats for both ends. - -On one hand, very small periodic cells for production MD should be avoided unless the finite-size -effects are known to be acceptable. Small cells produce artificial correlations through periodic -images, exaggerate statistical temperature and pressure fluctuations, and can make NPT cell dynamics -unstable or unphysical. Sometimes using a supercell of a crystalline structure is preferred if its -primitive cell is too small. - -On the other hand, without PBC in MD, a common risk is that strong repulsion or very weak attraction -causes the system to expand and effectively diminishes desired interactions between molecules. A -possible remedy is to define an external potential or a constraint that act as a soft wall to -reflect or push stray molecules back to the center, but this is artificial and arbitrary. - -### Force method - -To propagate the trajectory in a molecular dynamics simulation, the energy and force is evaluated on -each timestep to provide acceleration via Newton's second law. The choice of the force method -determines the description of chemical bonding and/or weak interactions, the configuration space -that can be sampled, and the eventual computational cost. Careful selection of function forms and -parameters as well as thorough validation against the target property is vital to any application; -in particular, the part of "cross" interactions between two or more components described with more -than one unified force method requires very well-founded justification. - -The strength and limitation of each force method is decided by design and parametrization. For -instance, classical force fields in molecular mechanics usually model chemical bonds by harmonic -potentials on the stretching, bending and rigid dihedral terms (and periodic torsion potentials on -the flexible dihedral terms). The simplicity of function forms allows for speedy evaluation and the -conformational fluctuation or conversion can be captured well, but the bonding pattern is fixed to -near equilibrium and bond breaking and forming in chemical reactions cannot be captured. To describe -the bond rearrangement and the underlying electronic structure, AIMD based on quantum chemical -methods becomes requisite even though it is slower and more costly. The middle grounds have recently -becoming filled with emerging methods like the machine-learning potentials. - -### Initial structure - -Because most of the points apply here as well, please first refer to the documentation about the -[starting structure and cell](../optimization/geometry_and_cell_opt.md#starting-structure-and-cell) -of a geometry optimization. - -In general, start from a physically reasonable structure with sensible bond lengths, intermolecular -distances, density, and cell parameters. A majority of the force methods demonstrate extremely -strong repulsion at very small nuclei distances, and thus molecular dynamics simulation employing -these methods is not a reliable way to fix severe close contacts, unrealistic densities, or badly -prepared cells, because such problems can cause unstable forces, SCF failures, or immediate heating -and atom ejection. - -In fact, when starting from scratch, a geometry optimization preceding molecular dynamics simulation -is highly recommended. During geometry optimization, the structure is relaxed and the maximum force -on atoms is significantly lowered, which puts an upper limit to the initial acceleration in the -subsequent molecular dynamics simulation and prevents rapid atomic motion and extreme temperature -rise. With electronic-structure methods, the geometry optimization also offers a chance to confirm -SCF convergence and estimate the time consumption on each step. The only "downside" is that the -temperature may start from or drop to a relatively low value at early simulation due to the small -forces and slow motion, and may take a little longer to heat up to the desired temperature; see the -section on equilibration below for how to address this. - -## Initial velocities - -If velocities are not provided by a restart file or an external trajectory, CP2K can initialise -atomic velocities from [TEMPERATURE](#CP2K_INPUT.MOTION.MD.TEMPERATURE). The -[INITIALIZATION_METHOD](#CP2K_INPUT.MOTION.MD.INITIALIZATION_METHOD) keyword controls how the -initial positions and velocities are generated. - -For isolated molecules, clusters, slabs, or other systems where global translation or rotation is -not part of the intended dynamics, it can be useful to remove centre-of-mass translation and, when -meaningful, overall angular motion; see [COMVEL_TOL](#CP2K_INPUT.MOTION.MD.COMVEL_TOL), -[ANGVEL_TOL](#CP2K_INPUT.MOTION.MD.ANGVEL_TOL), [ANGVEL_ZERO](#CP2K_INPUT.MOTION.MD.ANGVEL_ZERO), -and related keywords. For periodic bulk systems, small total-momentum drift is usually less -important. - -## Choosing an ensemble - -The most common choices are `NVE`, `NVT`, `NPT_I`, `NPT_F`, and `LANGEVIN`. - -- `NVE` is microcanonical dynamics. Use it to test the time step, force convergence, grid settings, - and extrapolation through energy conservation. It is also suitable for production when isolated - Hamiltonian dynamics is desired. -- `NVT` is canonical sampling at fixed cell. It is usually the most convenient ensemble for - equilibration and for production when the volume is known or fixed. -- `NPT_I` uses isotropic cell fluctuations. It is appropriate when only the cell volume should - fluctuate, for example for liquids, gases, or approximately isotropic solids. -- `NPT_F` uses a flexible cell. Use it when the cell shape and anisotropic stress relaxation are - part of the physical question, for example for solids or interfaces. -- `LANGEVIN` is stochastic constant-temperature dynamics. It is useful for robust equilibration, - dissipative dynamics, or models where a stochastic heat bath is intentional. - -Other supported values of [ENSEMBLE](#CP2K_INPUT.MOTION.MD.ENSEMBLE) are more specialised: `NPE_I`, -`NPE_F`, `ISOKIN`, `REFTRAJ`, `MSST`, `MSST_DAMPED`, `HYDROSTATICSHOCK`, `NVT_ADIABATIC`, and -`NPT_IA`. See the input reference for details. - -Note that NPT simulations are sensitive to system size and barostat settings; small cells can show -large pressure fluctuations and artificial cell oscillations. For small cells, consider fixed-cell -`NVT` after a separate cell optimisation, or use a larger supercell before production `NPT`. - -## Thermostats - -Constant-temperature ensembles use [MOTION/MD/THERMOSTAT](#CP2K_INPUT.MOTION.MD.THERMOSTAT). The -input keyword default for [TYPE](#CP2K_INPUT.MOTION.MD.THERMOSTAT.TYPE) is currently `NOSE`, but for -routine `NVT` equilibration and production `CSVR` is often the safer practical default. - -- `CSVR`: recommended general-purpose choice. It gives canonical sampling through velocity rescaling - and is robust for both equilibration and production. -- `NOSE`: Nose-Hoover chain thermostat. It can be appropriate for well-equilibrated systems, but it - is less robust when the system is far from equilibrium or very small, and should not be the - default recommendation for new users. -- `GLE`: generalised Langevin thermostat. Use it for specialised coloured-noise applications or - workflows that need a fitted GLE kernel. -- `AD_LANGEVIN`: adaptive Langevin thermostat. Use it when adaptive stochastic thermostatting is - specifically desired. - -A practical `NVT` setup is: - -```none -&MOTION - &MD - ENSEMBLE NVT - TEMPERATURE 300 - TIMESTEP 0.5 - &THERMOSTAT - TYPE CSVR - &CSVR - TIMECON 100.0 - &END CSVR - &END THERMOSTAT - &END MD -&END MOTION -``` - -The [CSVR/TIMECON](#CP2K_INPUT.MOTION.MD.THERMOSTAT.CSVR.TIMECON) (unit: fs) value controls the -coupling strength. Useful starting values are `50` for rapid heating or cooling, `100` as a simple -robust default, and `200` or larger for gentler production sampling after equilibration. - -Do not use crude velocity rescaling as a production thermostat. -[TEMP_TOL](#CP2K_INPUT.MOTION.MD.TEMP_TOL) can trigger velocity rescaling when the instantaneous -temperature deviates from the target, but this keyword is obsolescent; a CSVR thermostat with a -short time constant is usually the better early- equilibration replacement. - -## Barostats and NPT simulations - -NPT simulations additionally use [MOTION/MD/BAROSTAT](#CP2K_INPUT.MOTION.MD.BAROSTAT). The pressure -target is set by [PRESSURE](#CP2K_INPUT.MOTION.MD.BAROSTAT.PRESSURE), and the barostat time scale by -[TIMECON](#CP2K_INPUT.MOTION.MD.BAROSTAT.TIMECON). For `NPT_F`, -[VIRIAL](#CP2K_INPUT.MOTION.MD.BAROSTAT.VIRIAL) can restrict which Cartesian components of the -virial are used for cell relaxation. - -Use `NPT_I` when isotropic volume fluctuations are sufficient. Use `NPT_F` only when the cell shape -should respond to anisotropic stress. Full-cell NPT is powerful but can amplify problems from small -cells, poor initial structures, noisy stresses, or too aggressive barostat coupling. A robust -workflow is to equilibrate first in `NVT`, then run a short NPT test, inspect the cell trajectory -and pressure oscillations, and only then start production sampling. If the cell volume or shape -oscillates strongly, use a larger barostat time constant, a larger supercell, or fixed-cell `NVT` if -pressure sampling is not essential. - -## Time step and validation - -The time step must resolve the fastest relevant nuclear motion. For AIMD with light atoms, 0.5 ~ 1.0 -fs is a common starting range. Use a smaller value for high temperature, weak bonds, reactive -events, poor starting structures, or hydrogen-rich systems. Constraints, deuteration, classical -force fields, or multiple-time-step schemes may allow larger time steps, but always validate the -choice. - -A sensitive validation test is a short `NVE` trajectory. The total-energy oscillation and long-time -drift should be small relative to the kinetic energy or target temperature. Energy conservation -alone is not always sufficient for heterogeneous systems; also inspect the region or property of -interest when only part of the system matters. - -## Electronic-structure settings for AIMD - -Each AIMD step requires an electronic-structure calculation. Important Quickstep settings include -[EPS_SCF](#CP2K_INPUT.FORCE_EVAL.DFT.SCF.EPS_SCF), -[EPS_DEFAULT](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT), and the plane-wave grid parameters in -[MGRID](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID), especially -[CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF) and -[REL_CUTOFF](#CP2K_INPUT.FORCE_EVAL.DFT.MGRID.REL_CUTOFF). - -AIMD settings do not always need to match high-precision static energies or final property -calculations. For long trajectories, stable forces and negligible drift are often more important -than over-converging every SCF cycle. For example, if one element in your system use `CUTOFF 400` in -optimization and/or energy tasks, then in AIMD you can set to `CUTOFF 300`. However, too loose -settings can create noisy forces, poor energy conservation, artificial heating, or wrong dynamics. - -## Extrapolation of the electronic initial guess - -In a normal MD trajectory, consecutive geometries are close to each other. CP2K can use previous -electronic solutions to build a better initial guess for the next step through -[EXTRAPOLATION](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EXTRAPOLATION) and -[EXTRAPOLATION_ORDER](#CP2K_INPUT.FORCE_EVAL.DFT.QS.EXTRAPOLATION_ORDER). A good extrapolation keeps -the electronic state continuous and usually reduces the number of SCF iterations at each MD step, -which is often crucial for efficiency. - -For standard Born-Oppenheimer MD, `ASPC` is the default and generally the best first choice. It is -similar in spirit to `PS`, but is designed for MD stability rather than only initial-guess accuracy. -`EXTRAPOLATION_ORDER 3` is a good starting point for `ASPC` and `PS`. - -`GEXT_PROJ` and `GEXT_PROJ_QTR` are also worth considering. They can use higher extrapolation -orders, typically 4 ~ 10. `GEXT_PROJ_QTR` is better suited for long-term dynamical stability in -principle. +Conserving the total energy well is not enough if the system is very heterogeneous and the +interesting part is small. In that case there is the risk that even a large error on it might pass +unnoticed. If this is to be excepted (for example the atom with the sharpest gaussian basis set is +in the interesting part) then checking that part of the system (oscillations, kinetic energy,...) is +advisable. ## Equilibration -Equilibration should remove artefacts of the initial structure and velocity distribution before any -production statistics are collected. It does not have to be performed in `NVT`. A good equilibration -setup is usually the same as, or close to, the intended production ensemble: use `NVT` for -fixed-cell canonical sampling, `NPT_I` or `NPT_F` when pressure and cell relaxation are part of the -target workflow, and `LANGEVIN` when stochastic damping is desired. A typical protocol is: +For the result to be meaningful the system should be equilibrated, and not in a very unlikely state. +If one is doing shooting or transition path sampling then this is less true, but still the system +should not be in a very high-energy state. -- Prepare a reasonable starting structure; -- Set the target temperature directly for ordinary heating, or use staged heating/cooling when an - abrupt temperature change is likely to destabilise the trajectory or when the thermal path is - important; -- Equilibrate in the chosen target-like ensemble with suitable thermostat and, when needed, barostat - time constants; -- Continue with adjusted thermostat or barostat parameters for gentler production sampling; -- Discard the equilibration part before computing averages. +So at the beginning you should build your system in some meaningful way, or from classical +simulations. To have a better starting point you can optimize the energy (if your system is small), +you anneal it, but it is not always needed. Then you can equilibrate it at a given temperature. -For heating with `CSVR`, a practical two-stage strategy is to use a relatively short thermostat time -constant first, for example `TIMECON 50`, to bring the system close to the target temperature -quickly, and then switch to a gentler production setting such as `TIMECON 200`. This is useful when -the initial and target temperatures are not too far apart and the structure is already reasonable, -but a short equilibration stage is still desired before collecting statistics. +To equilibrate a system one can use a crude velocity rescale when it is too far away from the goal +temperature (as established by [TEMP_TOL](#CP2K_INPUT.MOTION.MD.TEMP_TOL)). Doing an NVE simulation +with [TEMP_TOL](#CP2K_INPUT.MOTION.MD.TEMP_TOL) is better way to equilibrate than using the NVT +ensamble that uses the Nose-Hoover chain thermostats and might give spurios effects if you are far +from equilibrium, as it tryes to conserve some extended quantity.the thermostat can store energy +that he will give back at some later point. It should be taken into account that the temperature is +not constant, but does oscillate in the NVE ensamble, these oscillations are connected with the +specific heat and are inversely proportional with sqrt(N) where N is the system size. -If a separate equilibration stage is not necessary, or if a simple robust setup is preferred, one -can also run the whole trajectory with an intermediate coupling strength, for example `TIMECON 100`. -This is often sufficient for ordinary room-temperature or moderately high-temperature simulations, -and the equilibration and production parts may then differ only in which initial frames are -discarded from the analysis. - -If the target temperature is very high, directly heating to that temperature can make the simulation -likely to crash. In such cases, staged heating is recommended: increase -[TEMPERATURE](#CP2K_INPUT.MOTION.MD.TEMPERATURE) through several short equilibration stages until -the final target temperature is reached. This is especially useful for AIMD at several thousand -kelvin, reactive systems, poor initial structures, or systems with close contacts. The thermostat -`TIMECON` still controls the coupling strength within each stage, but it does not replace the need -for a gradual temperature schedule when an abrupt jump would destabilise the trajectory. - -For cooling or annealing, it is usually best to lower the target temperature in stages, especially -when the final structure depends on the cooling path. One-step cooling can also be used, but the -thermostat coupling should be weak enough, with a sufficiently large `TIMECON` so that the -temperature decreases slowly rather than being quenched abruptly. The appropriate schedule depends -on the system and on whether the goal is sampling, relaxation, or deliberate annealing. - -For stochastic equilibration, use the `LANGEVIN` ensemble and adjust -[GAMMA](#CP2K_INPUT.MOTION.MD.LANGEVIN.GAMMA): smaller values are closer to NVE-like dynamics and -equilibrate more slowly; larger values thermostat more aggressively. - -Temperature is an instantaneous kinetic estimator and is expected to fluctuate. A single snapshot at -the target temperature is not evidence of equilibration. Check structural, energetic, and -property-specific observables. For heterogeneous systems, do not rely only on total energy or global -temperature; also inspect the region of interest. - -## Trajectories, energies, and restarts - -The trajectory is controlled by [MOTION/PRINT/TRAJECTORY](#CP2K_INPUT.MOTION.PRINT.TRAJECTORY). By -default, positions are written to files such as `project-pos-1.xyz`, where `project` is the value of -[PROJECT_NAME](#CP2K_INPUT.GLOBAL.PROJECT_NAME). Velocities, forces, cell vectors, stresses, and -restart files are controlled by other print keys in [MOTION/PRINT](#CP2K_INPUT.MOTION.PRINT). - -The file `project-1.ener` is often the first file to inspect. It contains columns such as - -```none -md_step, time[fs], e_kin[hartree], temp[K], e_pot[hartree], e_tot[hartree], elapsed_time_per_step[s] -``` - -For thermostatted or barostatted simulations, also inspect the corresponding conserved quantity or -cell output when available. For production runs, write restart files frequently enough that the -trajectory can be continued without losing significant sampling time. - -## Validation checklist - -Before running a long production trajectory, it is suggested to check that: - -- The planned length of trajectory and reserved computational time is long enough to overcome - (auto)correlations and/or observe phenomena; -- The force method and key parameters is validated on the particular system and is suitable for - describing the target property; -- The structure is physically reasonable and the shortest interatomic distances are sensible; -- The periodic cell is large enough for the target property; -- The SCF procedure converges reliably on representative snapshots; -- The extrapolation method reduces SCF iterations without causing instability; -- The time step gives acceptable energy conservation in a short test; -- Thermostat and barostat time constants do not dominate the physical dynamics of interest; -- NPT cell fluctuations are reasonable and not dominated by small-cell oscillations; -- Output frequencies are sufficient for the target analysis but not so high that I/O dominates. +A faster way to equilibrate the system is to use `LANGEVIN` as +[ENSEMBLE](#CP2K_INPUT.MOTION.MD.ENSEMBLE), and use a [GAMMA](#CP2K_INPUT.MOTION.MD.LANGEVIN.GAMMA) +of 0.001 \[1/fs\] (or larger if you want to equilibrate faster). Langevin introduces a viscous +dissipative force and a random forces that are in equilibrioum at the given temperature. For +equilibration purposes (and not to simulate removed degrees of freedom, like a solvent), the smaller +gamma the longer it takes to equilibrate, and the closer the trajectory is to an NVE trajectory, the +larger gamma the more the "environment thermostat" influences the system. Also With langevin if your +system is in a bad initial configuration it is a good idea to set a +[TEMP_TOL](#CP2K_INPUT.MOTION.MD.TEMP_TOL), or first anneal a little the system. diff --git a/docs/methods/semiempiricals/xtb.md b/docs/methods/semiempiricals/xtb.md index d70feed8b4..98b640d3c4 100644 --- a/docs/methods/semiempiricals/xtb.md +++ b/docs/methods/semiempiricals/xtb.md @@ -1,33 +1,16 @@ -# Extended Tight Binding +# eXtended Tight Binding -This is a short tutorial on how to run GFN-xTB simulations with CP2K. The details on the theory and -the original implementation can be found in [](#Grimme2017) for GFN1-xTB and in [](#Bannwarth2019) -for GFN2-xTB. - -The GFN-xTB methods are implemented either natively in CP2K or through the tblite library as -described in [](#Katbashev2025) and -[Alizadeh2026](https://chemrxiv.org/doi/full/10.26434/chemrxiv.15003939). The natively available -methods are GFN0-xTB and GFN1-xTB, while the tblite library provides GFN1-xTB, IPEA1-xTB and -GFN2-xTB. - -In this tutorial after a brief theory recap, there is an example on how to run GFN2-xTB simulation -with tblite and later there is an example on how to run GFN1-xTB with the native implementation. +This is a short tutorial on how to run GFN1-xTB computations. The details on the theory and the +original implementation by Grimme can be found in [](#Grimme2017). Please cite this paper if you +were to use the GFN1-xTB module. ## Brief theory recap The semi-empirical GFN1-xTB energy expression comprises contributions due to electronic (EL), -isotropic electrostatic (IES), atom-pairwise repulsion (REP), dispersion (DISP), and halogen-bonding -(XB) terms, +atom-pairwise repulsion (REP), dispersion (DISP), and halogen-bonding (XB) terms, $$ -E_{\rm{\tiny{GFN1-xTB}}} = E_{\rm{\tiny{EL}}} + E_{\rm{\tiny{IES}}} + E_{\rm{\tiny{REP}}} + E_{\rm{\tiny{DISP}}} + E_{\rm{\tiny{XB}}} \, . -$$ - -The GFN2-xTB, is defined similarly using anisotropic electrostatic (AES) in addition to isotropic -contributions, - -$$ -E_{\rm{\tiny{GFN2-xTB}}} = E_{\rm{\tiny{EL}}} + E_{\rm{\tiny{AES}}} + E_{\rm{\tiny{REP}}} + E_{\rm{\tiny{DISP}}} \, . +E_{\rm{\tiny{GFN1-xTB}}} = E_{\rm{\tiny{EL}}} + E_{\rm{\tiny{REP}}} + E_{\rm{\tiny{DISP}}} + E_{\rm{\tiny{XB}}} \, . $$ ### 1. Electronic energy @@ -35,26 +18,16 @@ $$ The electronic energy contribution, $$ -E_{\rm{\tiny{EL}}} = \sum_i^{\rm{\tiny{occ}}} n_i \langle \Psi_i | h_0 | \Psi_i \rangle - T_{\rm{\tiny{el}}} S_{\rm{\tiny{el}}} \, , +E_{\rm{\tiny{EL}}} = \sum_i^{\rm{\tiny{occ}}} n_i \langle \Psi_i | h_0 | \Psi_i \rangle + \frac{1}{2} \sum_{A,B} \sum_{{l}^A}\sum_{{l'}^B} p_l^A p_{{l'}}^B \gamma_{AB,ll'} + \frac{1}{3}\sum_{A} \Gamma_A q_A^3 - T_{\rm{\tiny{el}}} S_{\rm{\tiny{el}}} \, , $$ contains zeroth-order contributions based on a zeroth-order Hamiltonian $h_0$, the valence molecular -orbitals $\Psi_i$, occupation numbers $n_i$ as well as the electronic temperature times entropy term -$T_{\rm{\tiny{el}}}S_{\rm{\tiny{el}}}$ from fractional orbital occupations. - -### 2. Electrostatic energy - -The isotropic electrostatic energy contains a second-order contributions which are optimized -self-consistently as well as third-order diagonal contributions, - -$$ -E_{\rm{\tiny{IES}}} = \frac{1}{2} \sum_{A,B} \sum_{{l}^A}\sum_{{l'}^B} p_l^A p_{{l'}}^B \gamma_{AB,ll'} + \frac{1}{3}\sum_{A} \Gamma_A q_A^3 \, . -$$ - -The second order contributions are described using the semi-empirical electron repulsion operator -$\gamma_{AB,ll'}$ which depends on the interatomic distance of atoms $A$ and $B$ as well as further -empirical parameters that are specific for different angular momenta $l$ and $l'$. The monopole -charges of the second-order expression are optimized self-consistently, +orbitals $\Psi_i$, occupation numbers $n_i$ as well as second-order contributions which are +optimized self-consistently as well as third-order diagonal contributions. The second order +contributions are described using the semi-empirical electron repulsion operator $\gamma_{AB,ll'}$ +which depends on the interatomic distance of atoms $A$ and $B$ as well as further empirical +parameters that are specific for different angular momenta $l$ and $l'$. The monopole charges of the +second-order expression are optimized self-consistently, $$ p_l^A = p_l^{A_0} - \sum_{\nu}^{N_{\rm{\tiny{AO}}}} \sum_{\mu \in A, \mu \in l} S_{\mu \nu } P_{\mu \nu} \, , @@ -64,36 +37,10 @@ referring to the atomic orbital overlap matrix $\mathbf{S}$ and the density matr The remaining diagonal terms represent a cubic charge correction based on the Mulliken charge $q_A$ of atom $A$ and the charge derivative $\Gamma_A$ of the atomic Hubbard parameter $\eta_A$. +Furthermore, the electronic temperature times entropy term $T_{\rm{\tiny{el}}}S_{\rm{\tiny{el}}}$ +enables fractional orbital occupations. -In GFN2-xTB the electrostatic energy is extended to anisotropic electrostatic contributions, - -$$ -E_{\rm{\tiny{AES}}} = E_{\rm{\tiny{IES}}} -+ \sum_{A,B}\sum_{i} \mu_i q_B T_{AB,i} -+ \frac12\sum_{A,B}\sum_{ij} \mu_{A,i} \mu_{B,j} T_{AB,ij} -+ \sum_{A,B}\sum_{ij} \theta_{A,ij} q_B T_{AB,ij} -\, , -$$ - -including the atomic dipole moments $\mu_A$ and atomic quadrupole moments $\theta_A$. The -interaction tensors $T_{AB}$ are defined by - -$$ -T_{AB,i} = -f(R_{AB})\frac{R_{AB,i}}{R^3_{AB}} -\, , -$$ - -for the charge-dipole interaction and - -$$ -T_{AB,ij} = f(R_{AB})\frac{3R_{AB,i}R_{AB,j} - R^2_{AB}}{R^5_{AB}} -\, , -$$ - -for the dipole-dipole and charge-dipole interaction, both interaction tensors include a short-ranged -damping function $f$. - -### 3. Repulsion +### 2. Repulsion Repulsion is described via an atom-pairwise potential, @@ -104,12 +51,11 @@ $$ with the effective nuclear charge $\mathbf{Z}^{\rm{\tiny{eff}}}$ as well as the global or element-specific parameters $k_f$ and $\alpha$. -### 4. Dispersion +### 3. Dispersion -Dispersion is included by the well-established D3 method in the BJ-damping scheme [](#Grimme2010) -for GFN1-xTB and using the D4 method with self-consistent charges for GFN2-xTB. +Dispersion is included by the well-established D3 method in the BJ-damping scheme [](#Grimme2010). -### 5. Corrections +### 4. Corrections Corrections for element-specific interactions are possible using either a halogen-bonding correction term (XB) or a generic nonbonding potential correction (NONBOND). Note that the generic nonbonding @@ -120,221 +66,33 @@ $$ E_{\rm{\tiny{GFN1-xTB+NONBOND}}} = E_{\rm{\tiny{GFN1-xTB}}} + E_{\rm{\tiny{NONBOND}}} \, . $$ -## The GFN-xTB input section +## The GFN1-xTB input section -In this section the keywords for the native GFN-xTB implementation are described. The most important -keywords and subsections of section [XTB](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB) are: - -- [CHECK_ATOMIC_CHARGES](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.CHECK_ATOMIC_CHARGES): the cubic charge - diagonal contribution is checked to be numerically stable by switching the keyword to true. +The most important keywords and subsections of section [XTB](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB) are: +- [DO_EWALD](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.DO_EWALD): keyword to activate Ewald summation for + periodic boundary conditions (PBC); has to be switched to true in case of PBC - [USE_HALOGEN_CORRECTION](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.USE_HALOGEN_CORRECTION): keyword to switch off contribution $E_{\rm{\tiny{XB}}}$ to correct halogen interactions, default is to include this correction - +- [CHECK_ATOMIC_CHARGES](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.CHECK_ATOMIC_CHARGES): the cubic charge + diagonal contribution is checked to be numerically stable by switching the keyword to true. - [DO_NONBONDED](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.DO_NONBONDED): add a generic correction potential to correct bond- or atomic-specific interactions - - [PARAMETER](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.PARAMETER): it is possible to add this section with corresponding keywords to modify xTB parameters -- [DO_EWALD](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.DO_EWALD): keyword to activate Ewald summation for - periodic boundary conditions (PBC); has to be switched to true in case of PBC. Starting from CP2K - 2026.2 the periodicity is directly taken from the cell definition, which makes this keyword - obsolete. - The additional keywords [COULOMB_INTERACTION](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.COULOMB_INTERACTION), [COULOMB_LR](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.COULOMB_LR) and [TB3_INTERACTION](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.TB3_INTERACTION) are for debugging purposes only and it is recommended to use the default options here. -## Input section for tblite - -Available methods in the [METHOD](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.TBLITE.METHOD) keyword are - -- GFN1: for GFN1-xTB method -- GFN2: for GFN2-xTB method -- IPEA1: for IPEA1-xTB version of GFN1-xTB -- PARAM: read parameter file from filename provided via - [PARAM](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.TBLITE.PARAM) keyword, the format for the parameter file - is following tblite structure as described in the - [documentation](https://tblite.readthedocs.io/en/latest/spec/parameter.html). - -For enabling GFN-xTB methods via the tblite library, set the -[METHOD](#CP2K_INPUT.FORCE_EVAL.DFT.QS.METHOD) keyword to xTB and the -[GFN_TYPE](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.GFN_TYPE) in the -[XTB](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB) block to tblite. The -[TBLITE](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.TBLITE) section allows to configure the input for the -library, like selecting the actual GFN-xTB method via the -[METHOD](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.TBLITE.METHOD) keyword. - -``` -&QS - METHOD xTB - &XTB - GFN_TYPE TBLITE - SCC_MIXER AUTO - &TBLITE - METHOD GFN2 - ACCURACY 1.0 - &END TBLITE - &END XTB -&END QS -``` - -The [ACCURACY](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB.TBLITE.ACCURACY) keyword controls the convergence -thresholds of the electronic mixer in the tblite library. Lower values correspond to tighter -convergence. - ## Simple examples -### GFN-xTB ground-state energy based on Tblite +### GFN1-xTB ground-state energy for -The following input is an example for calculating a single point calculation of ice-Ih crystal with -GFN2-xTB method. Please note that k-points are fully supported for tblite in CP2K. - -``` -&GLOBAL - PRINT_LEVEL LOW - PROJECT ice_Ih_GFN2_k333 - RUN_TYPE ENERGY -&END GLOBAL - -&FORCE_EVAL - METHOD Quickstep - &DFT - &QS - EPS_DEFAULT 1.0E-12 - METHOD xTB - &XTB - GFN_TYPE TBLITE - &TBLITE - METHOD GFN2 - ACCURACY 0.1 - &END TBLITE - &END XTB - &END QS - &KPOINTS - SCHEME MACDONALD 3 3 3 0.0 0.0 0.0 - FULL_GRID T - &END KPOINTS - &SCF - EPS_SCF 1.0E-9 - MAX_SCF 300 - SCF_GUESS MOPAC - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.2 - &END MIXING - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &END DFT - &SUBSYS - &CELL - PERIODIC XYZ - A 7.678093000000 0.000000000000 0.000000000000 - B 3.839046000000 6.649423000000 0.000000000000 - C 0.000000000000 0.000000000000 7.234567000000 - &END CELL - &COORD - SCALED - H 0.000007000000 0.334718000000 0.199799000000 - H 0.665252000000 0.000010000000 0.199780000000 - H 0.334714000000 0.665261000000 0.199791000000 - H 0.334760000000 0.999976000000 0.699786000000 - H 0.999980000000 0.665239000000 0.699800000000 - H 0.665240000000 0.334755000000 0.699799000000 - H 0.544461000000 0.000006000000 0.019584000000 - H -0.000011000000 0.455520000000 0.019605000000 - H 0.455505000000 0.544480000000 0.019594000000 - H 0.455543000000 0.999980000000 0.519584000000 - H 0.999998000000 0.544446000000 0.519600000000 - H 0.544461000000 0.455524000000 0.519592000000 - H 0.332240000000 0.879481000000 0.984486000000 - H 0.211731000000 1.120507000000 0.984481000000 - H 0.879462000000 0.788265000000 0.984489000000 - H 0.788248000000 0.332255000000 0.984498000000 - H 0.667731000000 0.211748000000 0.984486000000 - H 0.120526000000 0.211703000000 0.484497000000 - H 0.667762000000 1.120506000000 0.484488000000 - H 0.788272000000 0.879477000000 0.484480000000 - H 0.211722000000 0.667743000000 0.484495000000 - H 0.332240000000 0.788252000000 0.484486000000 - H -0.120503000000 0.332222000000 0.484499000000 - H 1.120486000000 0.667750000000 0.984491000000 - O 0.000009000000 0.331330000000 0.061616000000 - O 0.668637000000 0.000012000000 0.061595000000 - O 0.331326000000 0.668660000000 0.061608000000 - O 0.331370000000 0.999972000000 0.561601000000 - O 0.668637000000 0.331348000000 0.561616000000 - O 0.335676000000 0.999992000000 0.936746000000 - O 0.664294000000 0.335703000000 0.936768000000 - O 0.000012000000 0.335655000000 0.436771000000 - O 0.664333000000 0.999995000000 0.436740000000 - O 0.335670000000 0.664304000000 0.436760000000 - O 0.999979000000 0.668634000000 0.561617000000 - O 0.999974000000 0.664306000000 0.942299010000 - &END COORD - &END SUBSYS -&END FORCE_EVAL -``` - -### Unrestricted calculation with spGFN2-xTB - -In case of open-shell calculations, a spin-polarization term can be enabled with the -[LSD](#CP2K_INPUT.FORCE_EVAL.DFT.UKS) keyword in CP2K. In this case, tblite automatically allows the -usage of spGFN2-xTB for calculations as described in -[Neugebauer2023](https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.27185). An example for triplet -oxygen is shown here. - -``` -&FORCE_EVAL - &DFT - LSD - MULTIPLICITY 3 - &QS - EPS_DEFAULT 1.00E-12 - METHOD xTB - &XTB - GFN_TYPE TBLITE - SCC_MIXER TBLITE - &TBLITE - METHOD GFN2 - &END TBLITE - &END XTB - &END QS - &SCF - ADDED_MOS 1 3 - EPS_SCF 1.e-10 - MAX_SCF 200 - SCF_GUESS MOPAC - &PRINT - &RESTART OFF - &END RESTART - &END PRINT - &END SCF - &END DFT - &SUBSYS - &CELL - ABC 20.0 20.0 20.0 - PERIODIC NONE - &END CELL - &COORD - O 0.000000 0.000000 0.000000 - O 1.208000 0.000000 0.000000 - &END COORD - &END SUBSYS -&END FORCE_EVAL -``` - -### GFN1-xTB ground-state energy based on native Quickstep - -The following input is a standard example for calculating GFN1-xTB ground-state energies using the -native quickstep implementation [XTB](#CP2K_INPUT.FORCE_EVAL.DFT.QS.XTB). +The following input is an examplary standard input for calculating GFN1-xTB ground-state energies. ```none &GLOBAL diff --git a/docs/technologies/accelerators/fpga.md b/docs/technologies/accelerators/fpga.md new file mode 100644 index 0000000000..d98294c34e --- /dev/null +++ b/docs/technologies/accelerators/fpga.md @@ -0,0 +1,19 @@ +# FPGA + +```{warning} +Support for FPGAs has not yet been ported to CMake. +``` + +- Use `-D__PW_FPGA` to enable FPGA support for PW (fft) calculations. Currently tested only for + Intel Stratix 10 and Arria 10 GX1150 FPGAs. +- Supports single precision and double precision fft calculations with the use of dedicated APIs. +- Double precision is the default API chosen when set using the `-D__PW_FPGA` flag. +- Single precision can be set using an additional `-D__PW_FPGA_SP` flag along with the `-D__PW_FPGA` + flag. +- Kernel code must be synthesized separately and copied to a specific location. +- See for the kernel code and instructions for synthesis. +- Read `src/pw/fpga/README.md` for information on the specific location to copy the binaries to. +- Currently supported FFT3d sizes - 16^3, 32^3, 64^3. +- Include aocl compile flags and `-D__PW_FPGA -D__PW_FPGA_SP` to `CFLAGS`, aocl linker flags to + `LDFLAGS` and aocl libs to `LIBS`. +- When building FPGA and OFFLOAD together then `-D__NO_OFFLOAD_PW` must be used. diff --git a/docs/technologies/accelerators/index.md b/docs/technologies/accelerators/index.md index d19d7a076d..4a4eba04ea 100644 --- a/docs/technologies/accelerators/index.md +++ b/docs/technologies/accelerators/index.md @@ -8,4 +8,5 @@ maxdepth: 2 cuda hip opencl +fpga ``` diff --git a/docs/technologies/accelerators/opencl.md b/docs/technologies/accelerators/opencl.md index f718fa1cff..dcd7c9aad2 100644 --- a/docs/technologies/accelerators/opencl.md +++ b/docs/technologies/accelerators/opencl.md @@ -1,72 +1,51 @@ # OpenCL -CP2K can use OpenCL devices through the DBCSR and DBM/DBT offload paths. This supports GPUs and -other devices that provide a suitable OpenCL implementation. The OpenCL backend relies on -[LIBXS](../libraries.md#libxs-improved-performance-for-matrix-multiplication) and -[LIBXSTREAM](../libraries.md#libxstream-opencl-offload-runtime); LIBXSMM may additionally be used -through LIBXS. +OpenCL devices are currently supported for DBCSR and DBM/DBT, and can cover GPUs and other devices. +Kernels can be automatically tuned. -OpenCL acceleration does not provide the CUDA/HIP GRID or PW GPU backends. It is therefore most -useful for the DBCSR and DBM workloads supported by the OpenCL backend. +Note: the OpenCL backend uses some functionality from LIBXSMM (dependency). CP2K's offload-library +serving DBM/DBT and other libraries depends on DBCSR's OpenCL backend. ## Installing OpenCL and preparing the runtime environment -An OpenCL build needs both development files at configuration time and an actual device driver at -runtime: - -- CMake must be able to find OpenCL headers and the OpenCL loader library. On Debian and Ubuntu, the - distribution packages are commonly named `opencl-headers` and `ocl-icd-opencl-dev`; package names - vary on other systems. -- The loader library alone is not enough to run CP2K. The system also needs an Installable Client - Driver (ICD) provided by the device vendor or another OpenCL implementation. Vendor SDKs and - runtimes, such as NVIDIA CUDA, AMD ROCm, or Intel's compute runtime, may provide the necessary - components, but their availability and installation layout are platform dependent. -- For a manually managed installation in a non-standard prefix, make OpenCL, LIBXS, and LIBXSTREAM - discoverable by CMake. `CMAKE_PREFIX_PATH` is usually the most convenient mechanism; see - [](../../getting-started/build-from-source.md) for the general CMake workflow. -- Set `ACC_OPENCL_VERBOSE=2` to print information about generated kernels, or `ACC_OPENCL_VERBOSE=3` - to print information about executed kernels. These settings are useful for checking that CP2K - reaches the intended OpenCL runtime and device. +- Installing an OpenCL runtime depends on the operating system and the device vendor. Debian for + instance brings two packages called `opencl-headers` and `ocl-icd-opencl-dev` which can be present + in addition to a vendor-specific installation. The OpenCL header files are only necessary if + CP2K/DBCSR is compiled from source. Please note, some implementations ship with outdated OpenCL + headers which can prevent using latest features (if an application discovers such features only at + compile-time). When building from source, for instance `libOpenCL.so` is sufficient at link-time + (ICD loader). However, an Installable Client Driver (ICD) is finally necessary at runtime. +- NVIDIA CUDA, AMD HIP, and Intel OneAPI are fully equipped with an OpenCL runtime (if + `opencl-headers` package is not installed, CPATH can be needed to point into the former + installation, similarly `LIBRARY_PATH` for finding `libOpenCL.so` at link-time). Installing a + minimal or stand-alone OpenCL is also possible, e.g., following the instructions for Debian (or + Ubuntu) as given for every [release](https://github.com/intel/compute-runtime/releases) of the + [Intel Compute Runtime](https://github.com/intel/compute-runtime). +- The environment variable `ACC_OPENCL_VERBOSE` prints information at runtime of CP2K about kernels + generated (`ACC_OPENCL_VERBOSE=2`) or executed (`ACC_OPENCL_VERBOSE=3`) which can be used to check + an installation. ## Building CP2K with OpenCL-based DBCSR -Configure CP2K with CMake as usual and add: +- CP2K's toolchain supports `--enable-opencl` to select DBCSR's OpenCL backend. This can be combined + with `--enable-cuda` (`--gpu-ver` is then imposed) to use a GPU for CP2K's GRID and PW components + (no OpenCL support yet) with DBM's CUDA implementation to be preferred. +- For manually writing an ARCH-file, add `-D__OPENCL` and `-D__DBCSR_ACC` to `CFLAGS` and add + `-lOpenCL` to the `LIBS` variable, i.e., `OFFLOAD_CC` and `OFFLOAD_FLAGS` can duplicate `CC` and + `CFLAGS` (no special offload compiler needed). Please also set `OFFLOAD_TARGET = opencl` to enable + the OpenCL backend in DBCSR. For OpenCL, it is not necessary to specify a GPU version (e.g., + `GPUVER = V100` would map/limit to `exts/dbcsr/src/acc/opencl/smm/params/tune_multiply_V100.csv`). + In fact, `GPUVER` limits tuned parameters to the specified GPU, whereas by default all tuned + parameters are embedded (`exts/dbcsr/src/acc/opencl/smm/params/*.csv`) and applied at runtime. If + auto-tuned parameters are not available for DBCSR, well-chosen defaults will be used to populate + kernels at runtime. +- Auto-tuned parameters are embedded into the binary, i.e., CP2K does not rely on a hard-coded + location. Setting `OPENCL_LIBSMM_SMM_PARAMS=/path/to/csv-file` environment variable can supply + parameters for an already built application, or `OPENCL_LIBSMM_SMM_PARAMS=0` can disable using + tuned parameters. Refer to on how to tune kernels (parameters). -```bash -cmake -S . -B build -GNinja \ - -DCP2K_USE_ACCEL=OPENCL \ - -DCP2K_USE_LIBXS=ON \ - -DCMAKE_PREFIX_PATH=/path/to/dependencies -cmake --build build --parallel -``` +## Building CP2K with OpenCL-based DBM library -`CP2K_USE_LIBXS=ON` is required for the OpenCL backend. CMake also requires OpenCL and LIBXSTREAM, -and the DBCSR installation selected by CMake must support the requested OpenCL configuration. The -CMake summary identifies the discovered OpenCL and LIBXSTREAM dependencies. No GPU architecture -needs to be specified for an OpenCL build. - -CMake supplies the required compile definitions, include paths, and link dependencies. In -particular, do not duplicate these settings through manually added compiler or linker flags. - -The DBCSR OpenCL kernels use tuned small-matrix-multiplication parameters where available. The -available parameter sets are embedded into the application, so the executable does not depend on a -fixed external parameter-file location. If no suitable tuned parameters are available, DBCSR uses -fallback defaults to construct kernels at runtime. - -Set `OPENCL_LIBSMM_SMM_PARAMS=/path/to/csv-file` to override the built-in parameters for an existing -application, or set `OPENCL_LIBSMM_SMM_PARAMS=0` to disable them. See the -[DBCSR documentation](https://cp2k.github.io/dbcsr/) for details on kernel-parameter tuning. - -## Building CP2K with the OpenCL-based DBM library - -`-DCP2K_USE_ACCEL=OPENCL` also enables the OpenCL-capable DBM build path. The `CP2K_ENABLE_DBM_GPU` -option is enabled by default when an accelerator backend is selected; set -`-DCP2K_ENABLE_DBM_GPU=OFF` to build without DBM offload while retaining the rest of the selected -configuration. - -During the build, CMake generates the header that embeds the DBM OpenCL kernel source and adds the -required target dependencies automatically. No additional build rule or generated source file has to -be maintained by the user. - -The CUDA/HIP-specific GRID and PW acceleration options do not enable corresponding OpenCL backends. -To disable DBCSR acceleration explicitly, configure with `-DCP2K_DBCSR_USE_CPU_ONLY=ON`. +- Pass `-DCP2K_USE_ACCEL=OPENCL` to CMake in addition to following above instructions for "Building + CP2K with OpenCL-based DBCSR". An additional Makefile rule can be necessary to transform OpenCL + code into a ressource header file. diff --git a/docs/technologies/eigensolvers/cusolvermp.md b/docs/technologies/eigensolvers/cusolvermp.md index ac59195bdd..9295cc3ffb 100644 --- a/docs/technologies/eigensolvers/cusolvermp.md +++ b/docs/technologies/eigensolvers/cusolvermp.md @@ -5,16 +5,9 @@ tools for the solution of dense linear systems and eigenvalue problems. ## Dependencies -[cuSOLVERmp] < 0.7 - - [CAL]: requires `libcal.\*` in the `$PATH` - [UCC]: requires `libucc.\*` and `libucs.\*` in the `$PATH` -[cuSOLVERmp] >= 0.7 - -- [NCCL]: requires `libnccl.\*` in the `$PATH` -- [UCC]: requires `libucc.\*` and `libucs.\*` in the `$PATH` - ## CMake [cuSOLVERMp] is enabled with the following CMake option: @@ -23,22 +16,6 @@ tools for the solution of dense linear systems and eigenvalue problems. -DCP2K_USE_CUSOLVER_MP=ON ``` -The `FindCuSolverMP.cmake` module tries to automatically deduce the [cuSOLVERmp] version from the -`cusolvermp.h` header file, and enables the `CP2K_CUSOLVERMP_USE_NCCL` CMake option in case it finds -cuSOLVERmp >= 0.7. - -## Generalized diagonalization - -The `DIRECT_GENERALIZED_DIAGONALIZATION` global input keyword enables direct generalized -diagonalization paths that avoid a CP2K-side Cholesky reduction where the selected eigensolver -supports them. With [cuSOLVERMp], this currently covers real symmetric and complex Hermitian -generalized eigenproblems through `cusolverMpSygvd`. - -When [cuSOLVERMp] uses the NCCL backend, CP2K relies on the launcher or scheduler to bind MPI ranks -to GPUs. For example, assigning one GPU per rank with `CUDA_VISIBLE_DEVICES` is supported. CP2K only -checks that the CUDA device selected for each MPI rank is visible to that rank. - [cal]: https://developer.download.nvidia.com/compute/cublasmp/redist/libcal/ [cusolvermp]: https://docs.nvidia.com/cuda/cusolvermp/ -[nccl]: https://developer.nvidia.com/nccl [ucc]: https://github.com/openucx/ucc diff --git a/docs/technologies/eigensolvers/elpa.md b/docs/technologies/eigensolvers/elpa.md index dd539d71d1..c39a324d88 100644 --- a/docs/technologies/eigensolvers/elpa.md +++ b/docs/technologies/eigensolvers/elpa.md @@ -11,7 +11,6 @@ The [ELPA] library provides highly efficient and highly scalable direct eigensol -DCP2K_USE_ELPA=ON ``` -Pass `-DCP2K_ENABLE_ELPA_OPENMP_SUPPORT=ON` to CMake if ELPA was built with OpenMP support. Pass -`-DCP2K_ENABLE_ELPA_GPU=OFF` to CMake if ELPA was not built with GPU support. +Pass `-DCP2K_ENABLE_ELPA_OPENMP_SUPPORT=ON` CMake if ELPA was built with OpenMP support. [elpa]: https://elpa.mpcdf.mpg.de/ diff --git a/docs/technologies/libraries.md b/docs/technologies/libraries.md index 86a2cb3451..4730a92eed 100644 --- a/docs/technologies/libraries.md +++ b/docs/technologies/libraries.md @@ -16,159 +16,100 @@ latest versions available, use the interfaces matching your compiler, and downlo - Please note that the BLAS/LAPACK implementation used by CP2K needs to be thread-safe (OpenMP). -Examples are the sequential or thread variant of the Intel MKL, the Cray libsci, the OpenBLAS OpenMP -variant and the reference BLAS/LAPACK packages. Usually the CMake step of CP2K will auto-detect the -type of BLAS and SCALAPACK and then use the right configuration to ensure the code is thread-safe; -however, if detection is ambiguous, `-DCP2K_BLAS_VENDOR=MKL` and `-DCP2K_SCALAPACK_VENDOR=MKL` can -be used for a oneMKL installation +Examples are the sequential variant of the Intel MKL, the Cray libsci, the OpenBLAS OpenMP variant +and the reference BLAS/LAPACK packages. If compiling with MKL, users must pass +`-DCP2K_BLAS_VENDOR=MKL -DCP2K_SCALAPACK_VENDOR=MKL` to CMake to ensure the code is thread-safe. MKL +with multiple OpenMP threads in CP2K requires that CP2K was compiled with the Intel compiler. -On the Mac, BLAS and LAPACK can be provided by either OpenBLAS or Apple's Accelerate framework. - -## DBCSR (required, block-sparse matrix operations) - -CP2K requires [DBCSR](https://github.com/cp2k/dbcsr/) for block-sparse matrix operations. It is -found automatically by CMake. For MPI builds, DBCSR must also have been built with MPI support. The -CP2K toolchain, Spack, and a compatible external DBCSR installation are supported ways to provide -it. +On the Mac, BLAS and LAPACK may be provided by Apple's Accelerate framework. If using this +framework, `-DCP2K_BLAS_VENDOR=Apple` must be passed to CMake to account for some interface +incompatibilities between Accelerate and reference BLAS/LAPACK. ## MPI and ScaLAPACK (required for MPI parallel builds) -MPI (version 3 or later) and SCALAPACK are needed for parallel code. (Use the latest versions -available and download all patches!). +MPI (version 3) and SCALAPACK are needed for parallel code. (Use the latest versions available and +download all patches!). -```{warning} -Note that the MPI installation must match the used Fortran compiler. -``` +:warning: Note that your MPI installation must match the used Fortran compiler. If your computing +platform does not provide MPI, there are several freely available alternatives: -If your computing platform does not provide MPI, there are several freely available implementations: +- MPICH2 MPI: (may require `-fallow-argument-mismatch` when + building with GCC 10) +- OpenMPI MPI: +- ScaLAPACK: + - + - + - ScaLAPACK can be part of ACML or cluster MKL. These libraries are recommended if available. + - Recently a [ScaLAPACK installer](http://www.netlib.org/scalapack/scalapack_installer.tgz) has + been added that simplifies the installation. -- MPICH: (may require `-fallow-argument-mismatch` when building with GCC - 10\) -- OpenMPI: - -```{note} -Open MPI applies process binding by default. This can affect hybrid MPI+OpenMP runs because the -launcher does not infer the number of OpenMP threads required by each MPI rank. A binding that is -appropriate for an MPI-only calculation can therefore leave each rank with too few CPUs for its -OpenMP threads. - -For hybrid runs, inspect the resulting mapping and binding, for example with -`mpirun --display map,bind ...`. Depending on the scheduler allocation and node topology, either -disable binding with `--bind-to none` or explicitly allocate the required number of cores per rank, -for example with `--map-by slot:PE= --bind-to core`. -``` - -CP2K assumes that the MPI library implements MPI version 3; older versions of MPI (e.g., MPI 2.0) -are not supported. CP2K can make use of the `mpi_f08` module; pass `-DCP2K_USE_MPI_F08=ON` to CMake -to enable it. - -For more information of ScaLAPACK, see . ScaLAPACK can be part of -AOCL (AMD) or oneMKL (Intel); these libraries are recommended on the corresponding machines if -available. +CP2K assumes that the MPI library implements MPI version 3. Older versions of MPI (e.g., MPI 2.0) +are not supported. CP2K can make use of the mpi_f08 module. If its use is requested, pass +`-DCP2K_USE_MPI_F08=ON` to CMake. ## FFTW (improved performance of FFTs) FFTW can be used to improve FFT speed on a wide range of architectures. It is strongly recommended to install and use FFTW3. The current version of CP2K works with FFTW 3.X (pass -`-DCP2K_USE_FFTW3=ON` to CMake). It can be downloaded from . +`-DCP2K_USE_FFTW3=ON` to CMake). It can be downloaded from -FFTW is also provided by MKL. If you have MKL but still want to use standalone FFTW3, pass -`-DCP2K_USE_FFTW3_WITH_MKL=ON` to CMake. +FFTW is also provided by MKL. Pass `-DCP2K_USE_FFTW3_WITH_MKL=ON` to CMake. -```{warning} -Note that FFTW must know the Fortran compiler you will use in order to install properly +:warning: Note that FFTW must know the Fortran compiler you will use in order to install properly (e.g., `export F77=gfortran` before configure if you intend to use gfortran). -``` -Since CP2K is OpenMP parallelized, CP2K enables the FFTW3 OpenMP interface by default -(`-DCP2K_ENABLE_FFTW3_OPENMP_SUPPORT=ON`); the FFTW installation must therefore provide -`libfftw3_omp`. The alternative threads interface can be selected with -`-DCP2K_ENABLE_FFTW3_THREADS_SUPPORT=ON`, which requires `libfftw3_threads`. +Since CP2K is OpenMP parallelized, the FFTW3 threading library libfftw3_threads (or libfftw3_omp) is +required. Pass `-DCP2K_ENABLE_FFTW3_THREADS_SUPPORT=ON` or `-DCP2K_ENABLE_FFTW3_OPENMP_SUPPORT=ON` +respectivly to CMake. -```{important} -Support for FFTW is required for some features, especially systems with very large block sizes/grid -sizes. A future release of CP2K may make FFTW a hard dependency. Please consider CP2K to be compiled -with support for FFTW. -``` +## LIBINT (enables methods including HF exchange) -## LIBINT (ERI calculation for HFX) +- Hartree-Fock exchange requires the LIBINT package to be installed. +- Pass `-DCP2K_USE_LIBINT2=ON` to CMake to enable LIBINT. +- Recommended way to build LIBINT: Download a CP2K-configured LIBINT library from + [libint-cp2k](https://github.com/cp2k/libint-cp2k). Build and install LIBINT by following the + instructions provided there. Note that using a library configured for higher maximum angular + momentum will increase build time and binary size of CP2K binary (assuming static linking). +- CP2K is not hardwired to these provided libraries and any other LIBINT library (version >= 2.5.0) + should be compatible as long as it was compiled with `--enable-eri=1` and default ordering. +- Avoid debugging information (`-g` flag) for compiling LIBINT since this will increase library size + by a large factor. -[Libint2](https://github.com/evaleev/libint) provides the electron-repulsion integrals required for -Hartree--Fock exchange and related methods. +## LIBXSMM (improved performance for matrix multiplication) -- Pass `-DCP2K_USE_LIBINT2=ON` to CMake to enable Libint2. -- The CP2K toolchain and Spack are the recommended ways to obtain a compatible Libint2 build. For a - manual build, CP2K-configured Libint source packages are available from the - [CP2K download server](https://www.cp2k.org/static/downloads/); see also - [the CP2K Libint instructions](https://github.com/cp2k/cp2k/blob/master/tools/libint/README.md). A - library configured for a higher maximum angular momentum increases CP2K compilation time and, - particularly for static builds, the binary size. -- CP2K is not restricted to these source packages. A manually built installation must provide - electron-repulsion integrals (`--enable-eri=1`) with Libint's default ordering, export a CMake - package, and include the Fortran interface (`libint_f.mod`). -- Avoid compiling Libint with extensive debug information unless it is specifically required, since - this can increase the library size substantially. - -## LIBXS (improved performance for matrix multiplication) - -- A library for matrix operations and deep learning primitives: . -- [LIBXS](https://github.com/hfp/libxs/) provides optimized matrix operations used by CP2K and is - required when using CP2K's OpenCL backend. -- Pass `-DCP2K_USE_LIBXS=ON` to CMake to enable it. - -## LIBXSTREAM (OpenCL offload runtime) - -- [LIBXSTREAM](https://github.com/hfp/libxstream) provides the stream and memory-management layer - used by CP2K's OpenCL offload backend. -- It is required automatically when configuring OpenCL acceleration with `-DCP2K_USE_ACCEL=OPENCL`; - there is no separate `CP2K_USE_LIBXSTREAM` option. -- OpenCL builds also require LIBXS. For a manual build, make both LIBXSTREAM and the OpenCL - development files discoverable by CMake, for example through `CMAKE_PREFIX_PATH`. -- See [](./accelerators/opencl.md) for OpenCL runtime and backend-specific requirements. - -## LIBXSMM (JIT-kernel provider of libXS) - -- A library that provide a JIT-kernel for LibXS: . -- Pass `-DCP2K_USE_LIBXSMM=ON` to CMake to enable it; this is only valid when `-DCP2K_USE_LIBXS=ON` - is passed. -- The integration of LIBXS and LIBXSMM is done through `libxs_jit.F` that is provided by LIBXS but - compiled by DBCSR and CP2K. +- A library for matrix operations and deep learning primitives: + . +- Pass `-DCP2K_USE_LIBXSMM=ON` to CMake to enable it. - LIBXSMM can be used with both CUDA and HIP backends (see [](./accelerators/index.md)). ## LIBXC (wider choice of xc functionals) -LIBXC is a library that provides wider choice of XC functionals. - -- The latest version of LIBXC can be downloaded from -- CP2K makes use of third derivates but does not use fourth derivates, so LIBXC may be configured - with `cmake .. -DDISABLE_KXC=OFF `. +- The version 5.1.0 (or later) of LIBXC can be downloaded from + +- CP2K does not make use of fourth derivates such that LIBXC may be configured with + `./configure --disable-lxc `. +- During the installation, the directories `$(LIBXC_DIR)/lib` and `$(LIBXC_DIR)/include` are + created. - Pass `-DCP2K_USE_LIBXC=ON` to CMake. -- [LIBXSMM](https://github.com/libxsmm/libxsmm/) provides just-in-time kernels for LIBXS. - -## GauXC (xc integration library) - -GauXC can be used to evaluate selected exchange-correlation functionals through an external -integrator. - -- Libtorch is required for Skala support. -- Pass `-DCP2K_USE_GAUXC=ON` to CMake to enable GauXC. An MPI-enabled CP2K build requires a GauXC - installation built with MPI support. -- TorchScript-based GauXC models require a libtorch installation compatible with CP2K's BLAS and - OpenMP runtime. Pre-built libtorch bundles can conflict with a CP2K build using oneMKL; use a - compatible generic BLAS stack or rebuild libtorch against the selected dynamic stack when this - occurs. -- See [](../methods/dft/gauxc) for input, supported calculation types, and current limitations. ## PEXSI (low scaling SCF method) -The Pole EXpansion and Selected Inversion (PEXSI) method requires an MPI build and a compatible -PEXSI CMake package. PEXSI itself depends on a sparse-direct-solver and graph-partitioning stack, -typically SuperLU_DIST together with ParMETIS or PT-Scotch. +The Pole EXpansion and Selected Inversion (PEXSI) method requires the PEXSI library and two +dependencies (ParMETIS or PT-Scotch and SuperLU_DIST). -- Pass `-DCP2K_USE_PEXSI=ON` to CMake to enable PEXSI. -- Spack is the most convenient supported route for provisioning the complete PEXSI dependency stack. - Manual builds are also possible when a compatible PEXSI installation and its dependencies are - available to CMake. It's not supported to install PEXSI through toolchain +- PEXSI is only available via a Spack build of CP2K. +- Pass `-DCP2K_USE_PEXSI=ON` to CMake. + +Below are some additional hints that may help in the compilation process: + +- For building PT-Scotch, the flag `-DSCOTCH_METIS_PREFIX` in `Makefile.inc` must not be set and the + flag `-DSCOTCH_PTHREAD` must be removed. +- For building SuperLU_DIST with PT-Scotch, you must set the following in `make.inc`: + +```shell +METISLIB = -lscotchmetis -lscotch -lscotcherr +PARMETISLIB = -lptscotchparmetis -lptscotch -lptscotcherr +``` ## PLUMED (enables various enhanced sampling methods) @@ -178,78 +119,61 @@ See for full instructions. ## spglib (crystal symmetries tools) -Spglib is a library for finding and handling crystal symmetries. +A library for finding and handling crystal symmetries -- The library can be downloaded from +- The spglib can be downloaded from - For building CP2K with the spglib pass `-DCP2K_USE_SPGLIB=ON` to CMake. ## SIRIUS (plane wave calculations) -SIRIUS is a domain specific library for electronic structure calculations with plane wave method. +SIRIUS is a domain specific library for electronic structure calculations. -- The code is available at . -- SIRIUS support requires an MPI build. Pass `-DCP2K_USE_SIRIUS=ON` to CMake to enable it. -- SIRIUS has its own dependency stack, commonly including HDF5, SpFFT, SPLA, and eigensolver - libraries. It's recommended to build SIRIUS through Spack to get all features enabled. -- Pass `-DCP2K_USE_LIBVDWXC=ON` when the selected SIRIUS build provides libvdwxc support. -- Pass `-DCP2K_USE_SIRIUS_DFTD3=ON` when SIRIUS was built with DFT-D3 support. -- Pass `-DCP2K_USE_SIRIUS_DFTD4=ON` when SIRIUS was built with DFT-D4 support. -- Pass `-DCP2K_USE_SIRIUS_NLCG=ON` when SIRIUS was built with NLCG support. -- Pass `-DCP2K_USE_SIRIUS_VCSQNM=ON` when SIRIUS was built with variable-cell-relaxation support. -- See for build options and supported features. +- The code is available at +- For building CP2K with SIRIUS pass `-DCP2K_USE_SIRIUS=ON` to CMake. +- Pass `-DCP2K_USE_LIBVDWXC=ON` if support is activated in SIRIUS. +- Pass `-DCP2K_USE_SIRIUS_DFTD4=ON` when sirius is compiled with dftd3 and dftd4 support. +- Pass `-DCP2K_USE_SIRIUS_NLCG=ON` when sirius is compiled with nlcg support. +- Pass `-DCP2K_USE_SIRIUS_VCSQNM=ON` when sirius is compiled with variable cell relaxation support. +- See for more information. ## COSMA (Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm) -COSMA is an alternative for the pdgemm routine included in ScaLAPACK. The library supports both CPU -and GPUs. - +- COSMA is an alternative for the pdgemm routine included in ScaLAPACK. The library supports both + CPU and GPUs. - Pass `-DCP2K_USE_COSMA=ON` to CMake to enable support for COSMA. - See for more information. ## LibVori (Voronoi Integration for Electrostatic Properties from Electron Density) -LibVori is a library which enables the calculation of electrostatic properties (charge, dipole -vector, quadrupole tensor, etc.) via integration of the total electron density in the Voronoi cell -of each atom. - +- LibVori is a library which enables the calculation of electrostatic properties (charge, dipole + vector, quadrupole tensor, etc.) via integration of the total electron density in the Voronoi cell + of each atom. - Pass `-DCP2K_USE_VORI=ON` to CMake to enable support for LibVori. - See for more information. - LibVori also enables support for the BQB file format for compressed trajectories, please see for more information as well as the `bqbtool` to inspect BQB files. -## Torch (PyTorch C++ library) +## Torch (Machine Learning Framework needed for NequIP) -LibTorch is the C++ distribution of PyTorch. CP2K uses it for the NequIP and MACE interfaces and for -GauXC Skala models. - -- LibTorch can be downloaded from the - [PyTorch installation page](https://pytorch.org/get-started/locally/). +- The C++ API of PyTorch can be downloaded from https://pytorch.org/get-started/locally/. - Pass `-DCP2K_USE_LIBTORCH=ON` to CMake to enable support for libtorch. -- For GPU acceleration, choose a LibTorch distribution compatible with the available backend and - hardware, such as CUDA for an NVIDIA GPU or ROCm for a supported AMD GPU. Refer to the PyTorch - installation page for current platform, driver, and runtime requirements. -```{caution} -Note that currently pre-built libtorch bundle (up to 2.12.1) is not compatible with CP2K's external -oneMKL linking stack. If you build CP2K with MKL and want to enable libtorch, you may need to build -it by yourself. -``` - -## SPLA (Matrix-matrix multiplication offloading on GPU) +## matrix-matrix multiplication offloading on GPU using SPLA The SPLA library is a hard dependency of SIRIUS but can also be used as a standalone library. It provides a generic interface to the blas gemm family with offloading on GPU. Offloading supports both CUDA and ROCm (HIP), making the functionality available on both NVIDIA and AMD GPUs. -SPLA support requires an MPI build and is enabled with `-DCP2K_USE_SPLA=ON`. To offload eligible -`dgemm` operations, additionally pass `-DCP2K_USE_SPLA_GEMM_OFFLOADING=ON` and enable CUDA or HIP. -SPLA must be built with its Fortran interface and a GPU backend. SPLA decides at runtime whether an -individual operation is suitable for offloading. +To make the functionality available, pass `-DCP2K_USE_SPLA_GEMM_OFFLOADING=ON` to CMake and compile +SPLA with Fortran interface and GPU support. Please note that only the functions replacing the dgemm +calls with `offload_dgemm` will eventually be offloaded to the GPU. The SPLA library has internal +criteria to decide if it is worth to do the operation on GPU or not. Calls to `offload_dgemm` also +accept pointers on GPU or a combination of them. ## DeePMD-kit (wider range of interaction potentials) -DeePMD-kit provides Deep Potential models. Support for its C interface can be enabled by passing +DeePMD-kit - Deep Potential Molecular Dynamics. Support for DeePMD-kit can be enabled by passing `-DCP2K_USE_DEEPMD=ON` to CMake. - DeePMD-kit C interface can be downloaded from @@ -258,8 +182,8 @@ DeePMD-kit provides Deep Potential models. Support for its C interface can be en ## ACE (atomic cluster expansion ML potentials) -Atomic cluster expansion potentials from ML-PACE for accurate and transferable interatomic -potentials support can be enabled by passing `-DCP2K_USE_ACE=ON` to CMake. +Atomic cluster expansion for accurate and transferable interatomic potentials support can be enabled +by passing `-DCP2K_USE_ACE=ON` to CMake. - the library files can be downloaded from - use cmake/make to compile. There is no install, just ensure that the cp2k build process links in @@ -269,18 +193,15 @@ potentials support can be enabled by passing `-DCP2K_USE_ACE=ON` to CMake. ## DFTD4 (dispersion correction) -DFTD4 provides the Generally Applicable Atomic-Charge Dependent London Dispersion Correction. - -- Please use the CMake-built dftd4 package rather than the Meson-built one for CP2K. -- For more information, see +- dftd4 - Generally Applicable Atomic-Charge Dependent London Dispersion Correction. +- For more information see - Pass `-DCP2K_USE_DFTD4=ON` to CMake. ## libsmeagol (electron transport calculation with current-induced forces) -libsmeagol is an external library to compute electron transport properties using Non-Equilibrium -Green Functions (NEGF) method. The library can be downloaded from -. - +- libsmeagol is an external library to compute electron transport properties using Non-Equilibrium + Green Functions (NEGF) method. The library can be downloaded from + . - libsmeagol depends on an MPI library and can only be linked with MPI parallel CP2K binaries. - During the installation, the directories `$(LIBSMEAGOL_DIR)/lib` and `$(LIBGRPP_DIR)/obj` are created. @@ -288,50 +209,26 @@ Green Functions (NEGF) method. The library can be downloaded from ## TREXIO (unified computational chemistry format) -TREXIO is an open-source file format and library. Support can be enabled by passing -`-DCP2K_USE_TREXIO=ON` to CMake. HDF5 is required. +TREXIO - Open-source file format and library. Support for TREXIO can be enabled by passing +`-DCP2K_USE_TREXIO=ON` to CMake. - TREXIO library can be downloaded from - For more information see . -## LibFCI (full-CI active-space solver) +## GREENX (basically functionality for GreenX methods (RPA, GW, Laplace-MP2 etc.) -LibFCI is an external library providing a full-CI solver for CP2K active-space calculations. Support -for LibFCI can be enabled by passing `-DCP2K_USE_LIBFCI=ON` to CMake. - -- LibFCI can be downloaded from - -## GREENX (GreenX methods such as RPA, GW, and Laplace-MP2) - -GreenX provides functionality for GreenX methods such as RPA, GW, and Laplace-MP2. Support can be -enabled by passing `-DCP2K_USE_GREENX=ON` to CMake. +greenX - Open-source file format and library. Support for greenX can be enabled by passing +`-DCP2K_USE_GREENX=ON` to CMake. - GREENX library can be downloaded from - For more information see . ## TBLITE (semiempirical method) -TBLITE is a lightweight tight-binding framework that provides the GFN2-xTB method. - -- Please always use the CMake-built tblite package rather than the Meson-built one for CP2K. -- A CMake build of tblite from source also installs DFT-D4 and s-dftd3. Therefore, no separate DFTD4 - installation is needed when tblite is enabled; s-dftd3 also provides parameters for additional XC - functionals. +- tblite - Light-weight tight-binding framework - For more information see - Pass `-DCP2K_USE_TBLITE=ON` to CMake. -## openPMD (structured output) - -openPMD - Open-source data standard and library. Support for openPMD can be enabled in CMake via -`-DCP2K_USE_OPENPMD=ON`. CMake is the only supported way of enabling openPMD, use of `-D__OPENPMD` -as part of DFLAGS may or may not work. - -- openPMD-api may be downloaded from , a equal to or - greater than 0.16.1 is required. -- For more information see . -- The version of openPMD-api, determined by OPENPMDAPI_VERSION_GE, must be 0.16.1 or greater. -- openPMD-api must be built against MPI, determined by openPMD_HAVE_MPI. - ## HDF5 - Pass `-DCP2K_USE_HDF5=ON` to CMake to enable HDF5 support. @@ -342,16 +239,7 @@ as part of DFLAGS may or may not work. MiMiC - Multiscale simulation framework -- Its interface is realized through the MCL library, which can be downloaded from +- Interface realized through MCL library, which can be downloaded from - For more information about the framework and supported programs see - Pass `-DCP2K_USE_MIMIC=ON` to CMake - -## libGint - -libGint - A library for the calculation of the Hartree Fock exchange on GPUs - -- Compared to a regular XF calculation, the changes needed in the input file are : -- &FORCE_EVAL &DFT &XC &HF HFX_LIBRARY libGint -- &FORCE_EVAL &DFT &XC &HF &MEMORY MAX_MEMORY X -- pass -DCP2K_USE_LIBGINT=ON\` to CMake. diff --git a/docs/versions.md b/docs/versions.md index 923bdbb73d..ce101ebd47 100644 --- a/docs/versions.md +++ b/docs/versions.md @@ -5,8 +5,6 @@ maxdepth: 1 titlesonly: --- -2026.2 -2026.1 2025.2 2025.1 2024.2/3 diff --git a/make_cp2k.sh b/make_cp2k.sh deleted file mode 100755 index d6bb56006c..0000000000 --- a/make_cp2k.sh +++ /dev/null @@ -1,1655 +0,0 @@ -#!/usr/bin/env bash - -# Purpose: Build CP2K using Spack and CMake locally within the folder CP2K_ROOT -# which defaults to the current working directory. This should be a -# "cp2k/" folder containing the CP2K source tree which can be download with -# -# > git clone https://github.com/cp2k/cp2k.git cp2k -# -# and after -# -# > cd cp2k -# -# this script can be run in subshell using the default options with -# -# > ./make_cp2k.sh -# -# The flags -h or --help print the available options. -# -# The first run will take longer as it will build all CP2K dependencies -# with Spack. The Spack installation is kept fully local in the subfolder -# cp2k/spack which corresponds to the tools/toolchain/install folder -# created by the CP2K toolchain. -# -# Subsequent runs of the script will use the software stack from that -# cp2k/spack/ folder. -# -# A rebuild of all CP2K dependencies can be enforced simply by removing -# or renaming the folder cp2k/spack. The latter allows for keeping different -# software stacks (see also -bd and -bd_only flags). -# -# It is recommended to store already compiled packages in a cache (default). -# This will accelerate the (re)build of the CP2K dependencies with Spack -# significantly (see -uc flag). -# -# After the CP2K dependencies are built with Spack, CP2K itself is built -# and installed using CMake in the subfolders cp2k/build and cp2k/install, -# respectively. -# -# Subsequent runs of the script will use the CMake configuration in the -# subfolder cp2k/build. A rebuild of CP2K from scratch can be enforced -# by removing or renaming that subfolder. -# -# A CP2K regression run can be launched automatically by adding the flag -# -t "" (or --test ""). This flag expects a string with the TESTOPTS, e.g. -# -# > ./make_cp2k.sh -t "--maxtasks 8 --restrictdir QS/regtest-gpw-1" -# -# Alternatively, the script cp2k/install/bin/run_tests can be launched -# after a successful CP2K build. Usage examples are printed at the end. - -# Authors: Matthias Krack (MK) - -# Version: 2.0 - -# Facilitate the deugging of this script -set -uo pipefail - -# Retrieve script name -SCRIPT_NAME="$(basename "${BASH_SOURCE[0]}")" - -# Check if the script is sourced or run in a subshell -if [[ "${BASH_SOURCE[0]}" != "${0}" ]]; then - echo "${SCRIPT_NAME}: Running script in sourcing mode" - echo "${SCRIPT_NAME}: All changes from this script will become effective within the current shell" - EXIT_CMD="return" -else - echo "${SCRIPT_NAME}: Running script in subshell mode" - echo "${SCRIPT_NAME}: Changes from this script in the shell environment are lost after completion" - EXIT_CMD="exit" -fi - -# Check platform -if [[ "$(uname -s)" == "Darwin" ]]; then - echo "ERROR: A build for Apple macOS (Darwin, Homebrew) is not supported yet," - echo " but CP2K can be built within a container using podman." - echo " Check the Dockerfiles in the folder cp2k/tools/docker like" - echo " Dockerfile.test_spack_openmpi-psmp and the usage description in their header" - ${EXIT_CMD} 1 -fi - -# Help finding ldconfig -if ! command -v ldconfig &> /dev/null; then - PATH="${PATH}:/sbin" -fi - -# Check if all mandatory packages are installed in the environment -for package in awk bzip2 find g++ gcc gfortran git gzip ldconfig make patch python3 tar wget xz; do - if ! command -v "${package}" &> /dev/null; then - echo "ERROR: The package \"${package}\" is mandatory to build CP2K with Spack/CMake" - echo " Install the missing package and re-run the script" - ${EXIT_CMD} 1 - fi -done - -# Disable python bytecode generation to suppress __pycache__ folder creation -export PYTHONDONTWRITEBYTECODE=1 - -# Print OS info if available -if [[ -f /etc/os-release ]]; then - echo "" - cat /etc/os-release -fi - -# Check bash version -if ((BASH_VERSINFO < 4)); then - echo "" - echo "ERROR: The employed bash version ${BASH_VERSION} is too old (from 2004)" - echo " Install a newer bash version" - if [[ "$(uname -s)" == "Darwin" ]]; then - echo "HINT: Use the bash command provided by Homebrew with Apple" - echo " /opt/homebrew/bin should precede /bin/bash in the PATH" - echo " In sourcing mode, run /opt/homebrew/bin/bash first before sourcing this script" - fi - ${EXIT_CMD} 1 -elif ((BASH_VERSINFO < 5)); then - echo -e "\nWARNING: The employed bash version ${BASH_VERSION} is quite old (from 2009)" -else - echo -e "\nINFO: Using bash version ${BASH_VERSION}" -fi - -# Check if the python3 version is new enough for spack -if ! python3 -c 'import sys; sys.exit(not(sys.version_info >= (3, 10)))'; then - echo "" - echo "ERROR: Python version is NOT >= 3.10 (needed for Spack)" - echo " Found only $(python3 -V)" - ${EXIT_CMD} 1 -else - echo -e "\nINFO: Found $(python3 -V)" -fi - -# Default values -BUILD_DEPS="if_needed" -BUILD_DEPS_ONLY="no" -BUILD_SHARED_LIBS="${BUILD_SHARED_LIBS:-ON}" -CP2K_BUILD_TYPE="${CP2K_BUILD_TYPE:-Release}" -DEPS_BUILD_TYPE="${DEPS_BUILD_TYPE:-Release}" -CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=ON" # all features are activated by default -CMAKE_FEATURE_FLAGS="-DCP2K_BLAS_VENDOR=OpenBLAS" # LAPACK/BLAS from OpenBLAS by default -CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_FFTW3=ON" # FFTW3 is always activated unless explicitly disabled -CMAKE_FEATURE_FLAG_MPI="-DCP2K_USE_MPI=ON" # MPI is switched on by default -CMAKE_FEATURE_FLAGS_GPU="-DCP2K_USE_SPLA_GEMM_OFFLOADING=ON" -CRAY="no" -CUDA_SM_CODE=0 -GCC_VERSION="auto" -GPU_MODEL="none" -HELP="no" -INSTALL_MESSAGE="NEVER" -MPI_MODE="mpich" -if command -v nproc &> /dev/null; then - MAX_PROCS=$(nproc) - NUM_PROCS=${NUM_PROCS:-${MAX_PROCS}} -else - MAX_PROCS=-1 - NUM_PROCS=${NUM_PROCS:-8} -fi -NUM_PACKAGES=2 -NVCC_VERSION=0 -REBUILD_CP2K="no" -RUN_TEST="no" -SED_PATTERN_LIST="" -TESTOPTS="" -USE_CACHE="folder" -USE_EXTERNALS="no" -USE_OPENCL="no" -VERBOSE=0 -VERBOSE_FLAG="--quiet" -VERBOSE_MAKEFILE="OFF" -VERBOSE_SPACK="" - -export CP2K_ENV="cp2k_env" -export CP2K_ROOT=${CP2K_ROOT:-${PWD}} -export CP2K_VERSION="${CP2K_VERSION:-psmp}" - -export BUILD_PATH="${BUILD_PATH:-${CP2K_ROOT}}" -export INSTALL_PREFIX="${INSTALL_PREFIX:-${CP2K_ROOT}/install}" - -# Parse flags -while [[ $# -gt 0 ]]; do - case "$1" in - -bd | --build_deps | --build_dependencies) - BUILD_DEPS="always" - shift 1 - ;; - -bd_only | --build_deps_only | --build_dependencies_only) - BUILD_DEPS="always" - BUILD_DEPS_ONLY="yes" - shift 1 - ;; - -bp | --build_path) - if (($# > 1)); then - BUILD_PATH="$(realpath "${2}")" - else - echo "ERROR: No build path argument found for flag \"${1}\"" - ${EXIT_CMD} 1 - fi - shift 2 - ;; - -bsl | --build_static_libcp2k) - BUILD_SHARED_LIBS="OFF" - shift 1 - ;; - -bt | --build_type) - CP2K_BUILD_TYPE="${2}" - case "${CP2K_BUILD_TYPE}" in - Debug) - CP2K_VERSION="${CP2K_VERSION/smp/dbg}" - ;; - Release | RelWithDebInfo) - CP2K_VERSION="${CP2K_VERSION/dbg/smp}" - ;; - esac - shift 2 - ;; - -cray) - CRAY="yes" - shift 1 - ;; - -cv | --cp2k_version) - if (($# > 1)); then - case "${2,,}" in - pdbg | psmp | sdbg | ssmp | ssmp-static) - CP2K_VERSION="${2,,}" - # Set build type - case "${CP2K_VERSION}" in - pdbg | sdbg) - CP2K_BUILD_TYPE="Debug" - DEPS_BUILD_TYPE="RelWithDebInfo" - ;; - psmp | ssmp | ssmp-static) - CP2K_BUILD_TYPE="Release" - DEPS_BUILD_TYPE="Release" - ;; - esac - # Disable MPI for a serial CP2K binary - case "${CP2K_VERSION}" in - sdbg | ssmp | ssmp-static) - MPI_MODE="no" - CMAKE_FEATURE_FLAG_MPI="-DCP2K_USE_MPI=OFF" - ;; - esac - # Apply specific package selection for statically linked binaries - case "${CP2K_VERSION}" in - ssmp-static) - CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=ON" - for package in libfci libint2 libxc libxs spglib vori tblite; do - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=ON" - done - for package in ace deepmd gauxc greenx hdf5 libgint libtorch pexsi trexio; do - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=OFF" - done - ;; - esac - ;; - *) - echo "ERROR: Invalid CP2K version \"${2}\" specified (choose pdbg, psmp, sdbg, ssmp, or ssmp-static)" - ${EXIT_CMD} 1 - ;; - esac - else - echo "ERROR: No argument found for flag \"${1}\" (choose pdbg, psmp, sdbg, ssmp, or ssmp-static)" - ${EXIT_CMD} 1 - fi - shift 2 - ;; - -df | --disable | --disable_feature | -ef | --enable | --enable_feature) - if (($# > 1)); then - case "${1}" in - -df | --disable | --disable_feature) - ON_OFF="OFF" - SUBST="s/^ /#/'" - ;; - -ef | --enable | --enable_feature) - ON_OFF="ON" - SUBST="s/#/ /'" - ;; - esac - case "${2,,}" in - all) - # Enable or disable all features - CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=${ON_OFF}" - for package in adios2 cosma deepmdkit dla-future dla-future-fortran elpa \ - gauxc greenx hdf5 libfabric libfci libint libvdwxc libsmeagol libvori \ - libxc libxs libxsmm mimic-mcl openpmd-api pace pexsi plumed py-torch sirius \ - spfft spglib spla tblite trexio; do - SED_PATTERN_LIST+=" -e '/\s*-\s+\"${package}@/ ${SUBST}" - done - # dbcsr must use blas as fallback when libxs/libxsmm is disabled - if [[ "${ON_OFF}" == "OFF" ]]; then - SED_PATTERN_LIST+=" -e '/\s*-\s+\"smm=libxs\"/ s/libxs/blas/'" - fi - ;; - ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | gauxc | greenx | hdf5 | libfci | \ - libgint | libint2 | libsmeagol | libtorch | libxc | libxs | mimic | openpmd | pexsi | \ - plumed | spglib | tblite | trexio | vori) - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${2^^}=${ON_OFF}" - # Translate package selection to sed pattern - case "${2,,}" in - ace) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"p${2,,}@/ ${SUBST}" - ;; - cosma | elpa | greenx | hdf5 | libfci | libsmeagol | libxc | pexsi | plumed | \ - spglib | trexio) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}" - ;; - deepmd) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}kit@/ ${SUBST}" - if [[ "${ON_OFF}" == "ON" ]]; then - # DeePMD-kit requires libtorch - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_LIBTORCH=${ON_OFF}" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}" - fi - ;; - dftd4) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}" - if [[ "${ON_OFF}" == "ON" ]]; then - echo "INFO: tblite is disabled to avoid conflicts when dftd4 is used" - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_TBLITE=OFF" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"tblite@/ s/^ /#/'" - fi - ;; - dlaf) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"dla-future.*@/ ${SUBST}" - if [[ "${ON_OFF}" == "ON" ]]; then - SED_PATTERN_LIST+=" -e 's/\~dlaf/\+dlaf/'" - else - SED_PATTERN_LIST+=" -e 's/\+dlaf/\~dlaf/'" - fi - ;; - fftw3) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"fftw@/ ${SUBST}" - ;; - gauxc) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}" - if [[ "${ON_OFF}" == "ON" ]]; then - # GauXC requires libtorch - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_LIBTORCH=${ON_OFF}" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}" - fi - ;; - libint2) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"libint@/ ${SUBST}" - ;; - libtorch) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}" - if [[ "${ON_OFF}" == "OFF" ]]; then - # DeePMD-kit and GauXC require libtorch - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_DEEPMD=${ON_OFF}" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"deepmdkit@/ ${SUBST}" - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_GAUXC=${ON_OFF}" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"gauxc@/ ${SUBST}" - fi - ;; - libxs) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"libxs@/ ${SUBST}" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"libxsmm@/ ${SUBST}" - if [[ "${ON_OFF}" == "OFF" ]]; then - SED_PATTERN_LIST+=" -e '/\s*-\s+\"smm=${2,,}\"/ s/${2,,}/blas/'" - fi - ;; - mimic) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"mimic-mcl@/ ${SUBST}" - ;; - openpmd | adios2) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"adios2@/ ${SUBST}" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"openpmd-api@/ ${SUBST}" - ;; - tblite) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}" - if [[ "${ON_OFF}" == "ON" ]]; then - echo "INFO: dftd4 is disabled to avoid conflicts when tblite is used" - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_DFTD4=OFF" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"dftd4@/ s/^ /#/'" - fi - ;; - vori) - SED_PATTERN_LIST+=" -e '/\s*-\s+\"lib${2,,}@/ ${SUBST}" - ;; - esac - ;; - libvdwxc | spfft | spla | sirius) - echo "WARNING: You have enabled or disabled one of the packages libvdwxc, spfft, spla, sirius" - echo " which means that the other packages will also be enabled or disabled" - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_LIBVDWXC=${ON_OFF} -DCP2K_USE_SpFFT=${ON_OFF}" - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_SPLA=${ON_OFF} -DCP2K_USE_SIRIUS=${ON_OFF}" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"libvdwxc@/ ${SUBST}" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"spfft@/ ${SUBST}" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"spla@/ ${SUBST}" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"sirius@/ ${SUBST}" - ;; - cray_pm_accel_energy | cusolver_mp | spla_gemm_offloading | unified_memory) - CMAKE_FEATURE_FLAGS_GPU+=" -DCP2K_USE_${2^^}=${ON_OFF}" - ;; - dbm_gpu | elpa_gpu | grid_gpu | pw_gpu) - CMAKE_FEATURE_FLAGS_GPU+=" -DCP2K_ENABLE_${2^^}=${ON_OFF}" - ;; - none) - # do nothing - ;; - *) - echo "ERROR: Unknown CP2K feature \"${2}\" specified" - ${EXIT_CMD} 1 - ;; - esac - else - echo "ERROR: No feature found for flag \"${1}\"" - ${EXIT_CMD} 1 - fi - shift 2 - ;; - -gv | --gcc_version) - if (($# > 1)); then - case "${2}" in - 1[0-6]) - GCC_VERSION="${2}" - ;; - *) - echo "ERROR: Invalid GCC version \"${2}\" specified (choose from 10 to 16)" - ${EXIT_CMD} 1 - ;; - esac - else - echo "ERROR: No argument found for flag \"${1}\" (choose a GCC version)" - ${EXIT_CMD} 1 - fi - shift 2 - ;; - -gm | -gpu | --gpu_model) - if (($# > 1)); then - case "${2^^}" in - P100 | V100 | T400 | A100 | A40 | H100 | H200 | GH200) - GPU_MODEL="${2^^}" - case "${GPU_MODEL}" in - P100) - CUDA_SM_CODE=60 - ;; - V100) - CUDA_SM_CODE=70 - ;; - T400) - CUDA_SM_CODE=75 - ;; - A100) - CUDA_SM_CODE=80 - ;; - A40) - CUDA_SM_CODE=86 - ;; - H100 | H200 | GH200) - CUDA_SM_CODE=90 - ;; - esac - ;; - 60 | 70 | 75 | 80 | 86 | 87 | 89 | 90 | 120 | 121) - CUDA_SM_CODE=${2} - ;; - NONE) - GPU_MODEL="${2,,}" - ;; - *) - echo -e "\nERROR: Unknown GPU model \"${2}\" specified (choose , P100, V100, T400, A100, A40, H100, H200, GH200 or none)\n" - ${EXIT_CMD} 1 - ;; - esac - else - echo -e "\nERROR: No argument found for flag \"${1}\" (choose , P100, V100, T400, A100, A40, H100, H200, GH200 or none)\n" - ${EXIT_CMD} 1 - fi - shift 2 - ;; - -h | --help) - HELP="yes" - shift 1 - ;; - -ip | --install_path | --install_prefix) - if (($# > 1)); then - INSTALL_PREFIX="$(realpath "${2}")" - else - echo "ERROR: No install path argument found for flag \"${1}\"" - ${EXIT_CMD} 1 - fi - shift 2 - ;; - -j) - if (($# > 1)); then - case "${2}" in - -*) - shift 1 - ;; - [0-9]*) - NUM_PROCS="${2}" - shift 2 - ;; - *) - echo "ERROR: The -j flag can only be followed by an integer number, found \"${2}\"" - ${EXIT_CMD} 1 - ;; - esac - else - shift 1 - fi - ;; - -j[0-9]*) - NUM_PROCS="${1#-j}" - shift 1 - ;; - -mpi | --mpi_mode) - if (($# > 1)); then - case "${2,,}" in - mpich | openmpi) - CMAKE_FEATURE_FLAG_MPI="-DCP2K_USE_MPI=ON" - MPI_MODE="${2,,}" - ;; - no | none | off) - CMAKE_FEATURE_FLAG_MPI="-DCP2K_USE_MPI=OFF" - MPI_MODE="no" - ;; - *) - echo "ERROR: Unknown MPI mode \"${2}\" specified (choose mpich, openmpi, or no)" - ${EXIT_CMD} 1 - ;; - esac - else - echo "ERROR: No argument found for flag \"${1}\"" - echo " The MPI mode is required (choose mpich, openmpi, or no)" - ${EXIT_CMD} 1 - fi - shift 2 - ;; - -np | --num_packages) - if (($# > 1)); then - case "${2}" in - -*) - shift 1 - ;; - [0-9]*) - NUM_PACKAGES="${2}" - shift 2 - ;; - *) - echo "ERROR: The -np flag can only be followed by an integer number, found \"${2}\"" - ${EXIT_CMD} 1 - ;; - esac - else - shift 1 - fi - ;; - -opencl) - USE_OPENCL="yes" - shift 1 - ;; - -rc | --rebuild_cp2k) - REBUILD_CP2K="yes" - shift 1 - ;; - -t | --test) - RUN_TEST="yes" - if (($# > 1)); then - TESTOPTS="${2}" - else - echo "ERROR: No argument found for flag \"${1}\"" - echo " A string argument with the TESTOPTS (even an empty one \"\") is required" - ${EXIT_CMD} 1 - fi - shift 2 - ;; - -uc | --use_cache) - if (($# > 1)); then - case "${2,,}" in - folder | minio | no | none) - USE_CACHE="${2,,}" - ;; - *) - echo "ERROR: Invalid cache mode \"${2}\" specified (choose folder, minio or no)" - ${EXIT_CMD} 1 - ;; - esac - else - echo "ERROR: No argument found for flag \"${1}\" (choose folder, minio or no)" - ${EXIT_CMD} 1 - fi - shift 2 - ;; - -ue | --use_externals) - USE_EXTERNALS="yes" - shift 1 - ;; - -v | --verbose) - VERBOSE=1 - INSTALL_MESSAGE="LAZY" - VERBOSE_FLAG="--verbose" - VERBOSE_MAKEFILE="ON" - VERBOSE_SPACK="--verbose" - shift 1 - ;; - --) - shift 1 - break - ;; - -*) - echo "ERROR: Unknown option \"${1}\" specified" - ${EXIT_CMD} 1 - ;; - *) - break - ;; - esac -done - -# Remove leading zeros from NUM_PACKAGES and NUM_PROCS -NUM_PACKAGES=$(awk '{print $1+0}' <<< "${NUM_PACKAGES}") -NUM_PROCS=$(awk '{print $1+0}' <<< "${NUM_PROCS}") - -# Check if we are working within a docker or podman container -[[ -f /.dockerenv || -f /run/.containerenv ]] && IN_CONTAINER="yes" || IN_CONTAINER="no" - -# Assemble CMake feature flag list -CMAKE_FEATURE_FLAGS="${CMAKE_FEATURE_FLAG_ALL} ${CMAKE_FEATURE_FLAG_MPI} ${CMAKE_FEATURE_FLAGS}" - -# DLA-Future does not work with MPICH yet -case "${MPI_MODE}" in - mpich | openmpi) - if [[ "${CMAKE_FEATURE_FLAGS}" == *"-DCP2K_USE_EVERYTHING=ON"* ]] || - [[ "${CMAKE_FEATURE_FLAGS}" == *"-DCP2K_USE_DLAF=ON"* ]]; then - echo -e "\nINFO: DLA-Future does not work with ${MPI_MODE^^} yet and is disabled" - CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_DLAF=OFF" - SED_PATTERN_LIST+=" -e '/\s*-\s+\"dla-future.*@/ s/^ /#/'" - SED_PATTERN_LIST+=" -e 's/\+dlaf/\~dlaf/'" - fi - ;; -esac - -# Clean CMake feature flag list from repeated entries and keep only the last definition -declare -A last=() -order=() -# First pass: record the last occurrence of each flag -for flag in ${CMAKE_FEATURE_FLAGS}; do - name=${flag%=*} - last[${name}]=${flag} - order+=("${name}") -done -# Second pass: output only the last definition per flag -# but respecting original order of last appearance -declare -A seen=() -out=() -for name in "${order[@]}"; do - if [[ -z ${seen[${name}]+_} ]]; then - seen[${name}]=1 - out+=("${last[${name}]}") - fi -done -CMAKE_FEATURE_FLAGS="$(printf '%s\n' "${out[*]}")" - -export BUILD_DEPS BUILD_DEPS_ONLY BUILD_SHARED_LIBS CMAKE_FEATURE_FLAGS CMAKE_FEATURE_FLAGS_GPU CP2K_BUILD_TYPE \ - CRAY CUDA_SM_CODE DEPS_BUILD_TYPE GCC_VERSION GPU_MODEL IN_CONTAINER INSTALL_MESSAGE MPI_MODE NUM_PACKAGES \ - NUM_PROCS REBUILD_CP2K RUN_TEST TESTOPTS USE_CACHE USE_OPENCL VERBOSE VERBOSE_FLAG VERBOSE_MAKEFILE VERBOSE_SPACK - -# Show help if requested -if [[ "${HELP}" == "yes" ]]; then - echo "" - echo "Usage: ${SCRIPT_NAME} [-bd | --build_deps]" - echo " [-bd_only | --build_deps_only]" - echo " [-bp | --build_path PATH]" - echo " [-bsl | --build_static_libcp2k]" - echo " [-bt | --build_type (Debug | Release | RelWithDebInfo)]" - echo " [-cray]" - echo " [-cv | --cp2k_version (pdbg | psmp | sdbg | ssmp | ssmp-static)]" - echo " [-df | --disable | --disable_feature (all | FEATURE | PACKAGE | none)" - echo " [-ef | --enable | --enable_feature (all | FEATURE | PACKAGE | none)" - echo " [-gm | -gpu | --gpu_model ( | P100 | V100 | T400 | A100 | H100 | H200 | GH200 | none)]" - echo " [-gv | --gcc_version (10 | 11 | 12 | 13 | 14 | 15 | 16)]" - echo " [-h | --help]" - echo " [-ip | --install_path PATH]" - echo " [-j #PROCESSES]" - echo " [-mpi | --mpi_mode (mpich | no | openmpi)]" - echo " [-np | --num_packages #PACKAGES]" - echo " [-rc | --rebuild_cp2k]" - echo " [-t | --test \"TESTOPTS\"]" - echo " [-uc | --use_cache (folder | minio | no | none)]" - echo " [-ue | --use_externals]" - echo " [-v | --verbose]" - echo "" - echo "Flags:" - echo " --build_deps : Force a rebuild of all CP2K dependencies from scratch (removes the spack folder)" - echo " --build_deps_only : Rebuild ONLY the CP2K dependencies from scratch (removes the spack folder)" - echo " --build_path : Define the CP2K build path (default: ${CP2K_ROOT})" - echo " --build_static_libcp2k: Build a static CP2K library libcp2k.a instead of the default shared one libcp2k.so" - echo " --build_type : Set preferred CMake build type for CP2K (default: \"Release\")" - echo " --cp2k_version : CP2K version to be built (default: \"psmp\")" - echo " -cray : Use Cray specific spack configuration" - echo " --enable_feature : Enable feature or package (default: all)" - echo " --disable_feature : Disable feature or package" - echo " --help : Print this help information" - echo " --gcc_version : Use the specified GCC version (default: automatically decided by spack)" - echo " --gpu_model : Select GPU model (default: none)" - echo " --install_path : Define the CP2K installation path (default: ./install)" - echo " -j : Maximum number of processes used in parallel" - echo " --mpi_mode : Set preferred MPI mode (default: \"mpich\")" - echo " --num_packages : Maximum number of packages built by spack in parallel (default: 4)" - echo " -opencl : Perform build with OpenCL support" - echo " --rebuild_cp2k : Rebuild CP2K: removes the build folder (default: no)" - echo " --test : Perform a regression test run after a successful build" - echo " --use_cache : Use a \"folder\", a \"MinIO\" object storage container (requires podman) or \"no\" cache" - echo " Set the environment variable SPACK_CACHE to specify the folder name, e.g." - echo " SPACK_CACHE=\"file://${CP2K_ROOT}/spack_cache\" (default)" - echo " --use_externals : Use external packages installed on the host system. This results in much" - echo " faster build times, but it can also cause conflicts with outdated packages" - echo " pulled in from the host system, e.g. old python or gcc versions" - echo " --verbose : Write verbose output" - echo "" - echo "Hints:" - echo " - Remove the folder ${CP2K_ROOT}/build to (re)build CP2K from scratch" - echo " (see also --rebuild_cp2k flag)" - echo " - Remove the folder ${CP2K_ROOT}/spack to (re)build CP2K and all its dependencies from scratch" - echo " (see also --build_deps flag)" - echo " - The folder ${CP2K_ROOT}/install is updated after each successful run" - echo "" - echo "Packages: all | ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | gauxc | greenx | hdf5 | libfci |" - echo " libgint | libint | libsmeagol | libtorch | libvdwxc | libxs | mimic | openpmd | pexsi | plumed |" - echo " sirius | spfft | spglib | spla | tblite | trexio | vori " - echo "" - echo "Features: cray_pm_accel_energy | cusolver_mp | dbm_gpu | elpa_gpu | grid_gpu | pw_gpu |" - echo " spla_gemm_offloading | unified_memory" - echo "" - ${EXIT_CMD} -fi - -echo "" -echo "BUILD_DEPS = ${BUILD_DEPS}" -echo "BUILD_DEPS_ONLY = ${BUILD_DEPS_ONLY}" -echo "BUILD_PATH = ${BUILD_PATH}" -echo "BUILD_SHARED_LIBS = ${BUILD_SHARED_LIBS}" -echo "CP2K_BUILD_TYPE = ${CP2K_BUILD_TYPE}" -echo "CP2K_VERSION = ${CP2K_VERSION}" -echo "CRAY = ${CRAY}" -echo "DEPS_BUILD_TYPE = ${DEPS_BUILD_TYPE}" -echo "GCC_VERSION = ${GCC_VERSION}" -if ((CUDA_SM_CODE > 0)); then - echo "GPU = ${GPU_MODEL} (CUDA SM code: ${CUDA_SM_CODE})" -else - echo "GPU = ${GPU_MODEL}" -fi -echo "INSTALL_PREFIX = ${INSTALL_PREFIX}" -echo "INSTALL_MESSAGE = ${INSTALL_MESSAGE}" -echo "IN_CONTAINER = ${IN_CONTAINER}" -echo "MPI_MODE = ${MPI_MODE}" -echo "NUM_PACKAGES = ${NUM_PACKAGES} (packages are built by spack concurrently)" -echo "NUM_PROCS = ${NUM_PROCS} (processes)" -echo "Physical cores = $(lscpu -p=Core,Socket | grep -v '#' | sort -u | wc -l) (host view)" -echo "REBUILD_CP2K = ${REBUILD_CP2K}" -echo "RUN_TEST = ${RUN_TEST}" -if [[ "${RUN_TEST}" == "yes" ]]; then - echo "TESTOPTS = \"${TESTOPTS}\"" -fi -echo "USE_CACHE = ${USE_CACHE}" -echo "USE_EXTERNALS = ${USE_EXTERNALS}" -echo "USE_OPENCL = ${USE_OPENCL}" -echo "VERBOSE_FLAG = ${VERBOSE_FLAG}" -echo "VERBOSE_MAKEFILE = ${VERBOSE_MAKEFILE}" -echo "VERBOSE = ${VERBOSE}" -if (($# > 0)); then - echo "Remaining args =" "$@" "(not used)" -fi -echo "" -echo "LD_LIBRARY_PATH = ${LD_LIBRARY_PATH:-}" -echo "" -echo "PATH = ${PATH:-}" -echo "" -echo "CMAKE_FEATURE_FLAGS = ${CMAKE_FEATURE_FLAGS}" -echo "" - -((VERBOSE > 0)) && echo -e "SED_PATTERN_LIST = ${SED_PATTERN_LIST}\n" - -# Check if a valid number for the packages to be built by spack in parallel is given -if ((NUM_PACKAGES < 1)); then - echo -e "\nERROR: The requested number of packages to be built by spack in parallel should be larger than 0, found \"${NUM_PACKAGES}\"" - ${EXIT_CMD} 1 -elif ((NUM_PROCS > 0)) && ((NUM_PACKAGES > NUM_PROCS)); then - echo -e "\nERROR: The requested number of packages to be built in parallel by spack (${NUM_PACKAGES}) is larger than the requested number of processes (${NUM_PROCS})" - ${EXIT_CMD} 1 -fi - -# Check if a valid number of processes is requested -if ((NUM_PROCS < 1)); then - echo "ERROR: The requested number of processes should be larger than 0, found \"${NUM_PROCS}\"" - ${EXIT_CMD} 1 -elif ((MAX_PROCS > 0)) && ((NUM_PROCS > MAX_PROCS)); then - echo "WARNING: The requested number of processes (${NUM_PROCS}) is larger than the detected number of CPU cores (${MAX_PROCS})" -fi - -# Check if a valid CMake build type is selected for the dependencies -case "${DEPS_BUILD_TYPE^}" in - Release | RelWithDebInfo) - true - ;; - Debug) - echo "ERROR: The CMake build type \"${DEPS_BUILD_TYPE}\" is not supported for building the dependencies" - ${EXIT_CMD} 1 - ;; - *) - echo "ERROR: Invalid CMake build type \"${DEPS_BUILD_TYPE}\" selected for building the dependencies" - ${EXIT_CMD} 1 - ;; -esac - -# Check if a valid CMake build type is selected for CP2K -case "${CP2K_BUILD_TYPE^}" in - Debug | Release | RelWithDebInfo) - true - ;; - *) - echo "ERROR: Invalid CMake build type \"${CP2K_BUILD_TYPE}\" selected for building CP2K" - ${EXIT_CMD} 1 - ;; -esac - -# Check if a valid MPI type is selected -case "${MPI_MODE}" in - mpich | openmpi) - if [[ "${CP2K_VERSION}" == "ssmp"* ]]; then - echo "ERROR: MPI type \"${MPI_MODE}\" specified for building a serial CP2K binary" - ${EXIT_CMD} 1 - fi - ;; - no) - if [[ "${CP2K_VERSION}" == "psmp" ]]; then - echo "ERROR: MPI type \"${MPI_MODE}\" specified for building an MPI-parallel CP2K binary" - ${EXIT_CMD} 1 - fi - ;; - *) - echo "ERROR: Invalid MPI type \"${MPI_MODE}\" selected" - echo " Choose from (mpich | no | openmpi)" - ${EXIT_CMD} 1 - ;; -esac - -# Check if CP2K_VERSION and the selected features are compatible -case "${CP2K_VERSION}" in - ssmp | ssmp-static) - for package in cosma dlaf elpa libfabric libsmeagol mimic openpmd pexsi plumed sirius spla; do - if [[ "${CMAKE_FEATURE_FLAGS}" == *" -DCP2K_USE_${package^^}=ON"* ]]; then - echo -e "ERROR: The feature ${package^^} is not available for building serial CP2K binaries (${CP2K_VERSION})\n" - ${EXIT_CMD} 1 - fi - done - # Further exclusions are needed for statically linked serial CP2K binaries - if [[ "${CP2K_VERSION}" == "ssmp-static" ]]; then - for package in ace deepmd greenx hdf5 libgint libtorch trexio; do - if [[ "${CMAKE_FEATURE_FLAGS}" == *" -DCP2K_USE_${package^^}=ON"* ]]; then - echo -e "ERROR: The feature ${package^^} is not available for building statically linked serial CP2K binaries (${CP2K_VERSION})\n" - ${EXIT_CMD} 1 - fi - done - fi - ;; -esac - -# Perform CUDA GPU related settings -if ((CUDA_SM_CODE > 0)); then - if command -v nvcc &> /dev/null; then - CUDA_VERSION=$(nvcc -V | sed -n 's/.*release \([0-9.]*\).*/\1/p') - NVCC_VERSION=$(awk -v x="${CUDA_VERSION}" 'BEGIN{print 10*x}') - else - echo -e "\nERROR: No CUDA toolkit installation found (nvcc compiler not found)\n" - ${EXIT_CMD} 1 - fi - # Check if the selected CUDA SM code is valid when the nvidia-smi command is available - if command -v nvidia-smi &> /dev/null; then - echo -e "NVIDIA driver installation found:\n" - nvidia-smi - HOST_CUDA_SM_CODE=$(nvidia-smi --query-gpu=compute_cap --format=csv,noheader | tail -n 1 | awk '{print 10*$1}') - if ((CUDA_SM_CODE > HOST_CUDA_SM_CODE)); then - echo "" - echo "ERROR: The requested CUDA SM code (${CUDA_SM_CODE}) is larger than the maximum" - echo " CUDA SM code (${HOST_CUDA_SM_CODE}) supported by the host system" - echo "" - ${EXIT_CMD} 1 - fi - else - echo "INFO: No NVIDIA driver installation found (nvidia-smi not found)" - fi - # Check GPU support by the CUDA SDK - if ((NVCC_VERSION < 128)) && ((CUDA_SM_CODE > 90)); then - echo "" - echo "ERROR: The CUDA SDK version ${NVCC_VERSION} does not support GPUs with a" - echo " CUDA SM code larger than 90 (found ${CUDA_SM_CODE})" - echo "" - ${EXIT_CMD} 1 - fi - if ((NVCC_VERSION > 129)) && ((CUDA_SM_CODE < 75)); then - echo "" - echo "ERROR: The CUDA SDK version ${NVCC_VERSION} does not support GPUs with a" - echo " CUDA SM code smaller than 75 (found ${CUDA_SM_CODE})" - echo "" - ${EXIT_CMD} 1 - fi - CMAKE_CUDA_FLAGS="-DCP2K_USE_ACCEL=CUDA" - CMAKE_CUDA_FLAGS+=" -DCP2K_WITH_GPU=${GPU_MODEL}" - CMAKE_CUDA_FLAGS+=" -DCMAKE_CUDA_ARCHITECTURES=${CUDA_SM_CODE}" - CMAKE_CUDA_FLAGS+=" ${CMAKE_FEATURE_FLAGS_GPU}" - out=() - for flag in ${CMAKE_CUDA_FLAGS}; do - [[ ${seen[${flag}]+_} ]] || { - seen[${flag}]=1 - out+=("${flag}") - } - done - CMAKE_CUDA_FLAGS="$(printf '%s\n' "${out[*]}")" - echo -e "\nCMAKE_CUDA_FLAGS = ${CMAKE_CUDA_FLAGS}" - [[ -n "${CUDA_VERSION:-}" ]] && echo -e "\nCUDA_VERSION = ${CUDA_VERSION} (nvcc compiler)" - [[ -n "${CUDA_HOME:-}" ]] && echo -e "\nCUDA_HOME = ${CUDA_HOME}" - echo "" -else - CMAKE_CUDA_FLAGS="-DCP2K_USE_ACCEL=OFF" -fi -export CMAKE_CUDA_FLAGS - -# Retrieve and print available resources -free -h -echo "" -ulimit -c 0 -s unlimited -ulimit -a -echo "" - -### Build CP2K dependencies with Spack if needed or requested ### - -# Spack version -export SPACK_VERSION="${SPACK_VERSION:-1.2.1}" -export SPACK_BUILD_PATH="${BUILD_PATH}/spack" -export SPACK_ROOT="${SPACK_BUILD_PATH}/spack" - -# Isolate user configuration for spack -export SPACK_DISABLE_LOCAL_CONFIG=true -export SPACK_USER_CONFIG_PATH="${SPACK_BUILD_PATH}" -export SPACK_USER_CACHE_PATH="${SPACK_BUILD_PATH}/cache" - -# Define the CP2K spack configuration file -export CP2K_CONFIG_FILE="${SPACK_BUILD_PATH}/cp2k_deps_${CP2K_VERSION:0:1}${CP2K_VERSION:4}.yaml" - -# If requested, remove the spack folder for (re)building all CP2K dependencies -if [[ "${BUILD_DEPS}" == "always" ]]; then - for folder in ${SPACK_BUILD_PATH} ${BUILD_PATH}/build ${INSTALL_PREFIX}; do - if [[ -d "${folder}" ]]; then - echo "Removing folder \"${folder}\"" - rm -rf "${folder}" - fi - done -fi - -# If requested, remove the build folder for (re)building CP2K -if [[ "${REBUILD_CP2K}" == "yes" ]]; then - for folder in ${BUILD_PATH}/build ${INSTALL_PREFIX}; do - if [[ -d "${folder}" ]]; then - echo "Removing folder \"${folder}\"" - rm -rf "${folder}" - fi - done -fi - -# An incomplete build already contains the Spack installation, source cache, -# environment, and every successfully installed dependency. Re-enter the -# setup/install path until the completion marker is written. -if [[ ! -f "${SPACK_BUILD_PATH}/BUILD_DEPENDENCIES_COMPLETED" ]]; then - - if [[ -d "${SPACK_BUILD_PATH}" ]]; then - echo "INFO: Resuming incomplete CP2K dependency build in ${SPACK_BUILD_PATH}" - else - echo "INFO: Creating local Spack build directory ${SPACK_BUILD_PATH}" - fi - mkdir -p "${SPACK_BUILD_PATH}" - cd "${SPACK_BUILD_PATH}" || ${EXIT_CMD} 1 - - # Reset the spack environment - unset SPACK_ENV - - # Install Spack only when the local bootstrap is absent. wget --continue - # also retains a partially downloaded release archive across interruptions. - if [[ ! -d "${SPACK_ROOT}" ]]; then - echo "Installing Spack ${SPACK_VERSION}" - if ! wget -q -c "https://github.com/spack/spack/archive/v${SPACK_VERSION}.tar.gz"; then - echo "ERROR: Downloading Spack ${SPACK_VERSION} failed" - ${EXIT_CMD} 1 - fi - if ! tar -xzf "v${SPACK_VERSION}.tar.gz"; then - echo "ERROR: Extracting Spack ${SPACK_VERSION} failed" - ${EXIT_CMD} 1 - fi - if ! mv -f "${SPACK_BUILD_PATH}/spack-${SPACK_VERSION}" "${SPACK_ROOT}"; then - echo "ERROR: Installing Spack ${SPACK_VERSION} failed" - ${EXIT_CMD} 1 - fi - rm -f "v${SPACK_VERSION}.tar.gz" - fi - export PATH="${SPACK_ROOT}/bin:${PATH}" - - # Create cache folder for user configuration - mkdir -p "${SPACK_USER_CACHE_PATH}" - - # Set Spack cache (folder is the default) - export SPACK_CACHE="${SPACK_CACHE:-file://${CP2K_ROOT}/spack_cache}" - - # Prepare for package caching - if [[ "${USE_CACHE}" == @("folder"|"minio") ]]; then - # Create the venv only once, then reuse it on a resumed dependency build. - if [[ ! -x "${SPACK_BUILD_PATH}/venv/bin/python3" ]]; then - if command -v python3 -m venv --help &> /dev/null; then - echo "Installing virtual environment for Python packages" - if ! python3 -m venv "${SPACK_BUILD_PATH}/venv"; then - echo "ERROR: The creation of a virtual environment (venv) for Python packages failed" - ${EXIT_CMD} 1 - fi - else - echo "ERROR: python3 -m venv was not found" - ${EXIT_CMD} 1 - fi - fi - export PATH="${SPACK_BUILD_PATH}/venv/bin:${PATH}" - - # Avoid contacting PyPI again when the previously prepared venv is intact. - if ! python3 -c 'from importlib.metadata import version; assert version("boto3") == "1.38.11"; assert version("google-cloud-storage") == "3.1.0"' &> /dev/null; then - if ! python3 -m pip --version &> /dev/null; then - echo "ERROR: python3 -m pip was not found" - ${EXIT_CMD} 1 - fi - if ! python3 -m pip install "${VERBOSE_FLAG}" --upgrade pip \ - boto3==1.38.11 google-cloud-storage==3.1.0; then - echo "ERROR: The installation of Python packages for the Spack cache failed" - ${EXIT_CMD} 1 - fi - fi - fi - - # Prepare for using an MinIO object storage as cache - if [[ "${USE_CACHE}" == "minio" ]]; then - if [[ "${IN_CONTAINER}" == "yes" ]]; then - echo "ERROR: An external MinIO object storage container cannot be used as cache within a container" - echo " Use \"folder\" or \"no\" caching instead of \"MinIO\"" - ${EXIT_CMD} 1 - fi - # MinIO requires podman - if command -v podman &> /dev/null; then - # Check podman version - ((VERBOSE > 0)) && podman version - PODMAN_VERSION=$(podman version --format '{{.Client.Version}}' | awk -F'[.-]' '{print $1}') - if ((PODMAN_VERSION < 4)); then - echo "WARNING: Outdated podman version $(podman version --format '{{.Client.Version}}') found" - fi - export SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://localhost:9000}" - if ! "${CP2K_ROOT}"/tools/docker/spack_cache_start.sh; then - echo "ERROR: Could not start (new) spack cache" - echo "" - echo "An error message starting with \"Error: initial journal cursor: ...\" indicates that the" - echo "journald logging does not work. Try to switch podman (3.x) to file-based logs by creating" - echo "the file \"~/.config/containers/containers.conf\" with the following two lines:" - echo "[containers]" - echo "log_driver = \"k8s-file\"" - ${EXIT_CMD} 1 - fi - else - echo "INFO: podman was not found" - echo " Install the package podman to use an MinIO object storage as cache" - echo " This accelerates a rebuild of the CP2K dependencies, significantly" - echo " The folder ${SPACK_CACHE} will be used as cache" - USE_CACHE="folder" - fi - fi - - # Initialize Spack shell hooks - # shellcheck source=/dev/null - source "${SPACK_ROOT}/share/spack/setup-env.sh" - - # Add spack cache as mirror if possible - if [[ "${USE_CACHE}" == @("folder"|"minio") ]]; then - echo "SPACK_CACHE = \"${SPACK_CACHE}\"" - spack mirror list - if ! spack mirror list | grep -q "local-cache"; then - echo "Setting up spack cache" - if ((VERBOSE > 0)); then - "${CP2K_ROOT}"/tools/docker/scripts/setup_spack_cache.sh - else - "${CP2K_ROOT}"/tools/docker/scripts/setup_spack_cache.sh &> /dev/null - fi - fi - else - echo "INFO: A spack cache is NOT used" - fi - - # Prepare the CP2K spack configuration file - CP2K_DEPS_FILE="${CP2K_ROOT}/tools/spack/cp2k_deps_${CP2K_VERSION:0:1}${CP2K_VERSION:4}.yaml" - if [[ -f "${CP2K_DEPS_FILE}" ]]; then - sed -E \ - -e "s|root: /opt/spack|root: ${SPACK_ROOT}/opt/spack|" \ - -e "/\"build_type=/s|build_type=[^\"]*|build_type=${DEPS_BUILD_TYPE}|" \ - "${CP2K_DEPS_FILE}" > "${CP2K_CONFIG_FILE}" - else - echo -e "\nERROR: The spack configuration file ${CP2K_DEPS_FILE} was not found\n" - ${EXIT_CMD} 1 - fi - - # Apply selected MPI type if needed - # MPICH is selected by default for psmp and no change needed for ssmp - if [[ "${MPI_MODE}" == "openmpi" ]]; then - sed -E \ - -e '/\s*-\s+"mpich@/ s/^ /#/' \ - -e '/\s*#\s*-\s+"openmpi@/ s/#/ /' \ - -e '/\s*-\s+mpich/ s/mpich$/openmpi/' \ - -i "${CP2K_CONFIG_FILE}" - fi - - # Activate CUDA in the spack configuration file if requested - if ((CUDA_SM_CODE > 0)); then - sed -E \ - -e "0,/~cuda/s//+cuda cuda_arch=${CUDA_SM_CODE}/" \ - -e 's/"~cuda\s+~gpu_direct"/"\+cuda \+gpu_direct"/' \ - -e '/\s*#\s*-\s+"fabrics=efa,ucx"/ s/#/ /' \ - -e '/\s*#\s*-\s+"libxstream@/ s/#/ /' \ - -i "${CP2K_CONFIG_FILE}" - # Building libfabric with CUDA causes problems - # sed -E -e 's/"~cuda\s+~gdrcopy"/"\+cuda \+gdrcopy"/' -i "${CP2K_CONFIG_FILE}" - sed -E -e 's/"~cuda\s+~gdrcopy"/"\~cuda"/' -i "${CP2K_CONFIG_FILE}" - if [[ -n "${CUDA_VERSION:-}" ]]; then - # Set CUDA SM code - sed -E -e "s/spec:\s+cuda@[.0-9]*/spec: cuda@${CUDA_VERSION}/" -i "${CP2K_CONFIG_FILE}" - fi - if [[ -n "${CUDA_HOME:-}" ]]; then - sed -E -e "s|prefix: /usr/local/cuda|prefix: ${CUDA_HOME}|" -i "${CP2K_CONFIG_FILE}" - fi - else - sed -E -e 's/"~cuda\s+~gdrcopy"/"\~cuda"/' -i "${CP2K_CONFIG_FILE}" - fi - - # CUDA is required for libgint is requested - if [[ "${CMAKE_CUDA_FLAGS}" == *"-DCP2K_USE_ACCEL=CUDA"* ]]; then - if [[ "${CMAKE_FEATURE_FLAGS}" == *"-DCP2K_USE_EVERYTHING=ON"* ]] || - [[ "${CMAKE_FEATURE_FLAGS}" == *"-DCP2K_USE_LIBGINT=ON"* ]]; then - sed -E \ - -e '/\s*#\s*-\s+"libgint@/ s/#/ /' \ - -i "${CP2K_CONFIG_FILE}" - fi - fi - - # Activate OpenCL support if requested - if [[ "${USE_OPENCL}" == "yes" ]]; then - sed -E \ - -e 's/"~opencl"/"+opencl"/' \ - -e '/\s*#\s*-\s+"libxstream@/ s/#/ /' \ - -i "${CP2K_CONFIG_FILE}" - fi - - # Apply Cray specific adaptation of the spack configuration if requested (CSCS) - if [[ "${CRAY}" == "yes" ]]; then - sed -E \ - -e '/\s*#\s*-\s+"netmod=ofi"/ s/#/ /' \ - -e 's/~xpmem/+xpmem/' \ - -e 's/"libfabric@[.0-9]*"/"libfabric@1.22.0"/' \ - -i "${CP2K_CONFIG_FILE}" - fi - - # Apply feature selection to spack configuration file - if [[ -n "${SED_PATTERN_LIST}" ]]; then - eval sed -E "${SED_PATTERN_LIST}" -i "${CP2K_CONFIG_FILE}" - fi - - # Find all compilers - echo "Searching for GCC compilers" - if ! spack compiler find &> /dev/null; then - echo "ERROR: The compiler detection of spack failed" - ${EXIT_CMD} 1 - fi - spack compiler list - - # Retrieve the newest compiler version found by spack - GCC_VERSION_NEWEST="$(spack compilers | sed -nE 's/.*gcc@([0-9]+(\.[0-9]+)*).*/\1/p' | sort -V | tail -n 1)" - echo "The newest GCC compiler version found by spack is ${GCC_VERSION_NEWEST}" - GCC_VERSION_NEWEST="$(echo "${GCC_VERSION_NEWEST}" | sed -E -e 's/.*@([0-9]+).*/\1/' | cut -d. -f1)" - - # Check if the newest compiler version found on the host system is new enough - GCC_VERSION_MINIMUM="10" - if ((GCC_VERSION_NEWEST < GCC_VERSION_MINIMUM)); then - echo "INFO: The newest GCC compiler version ${GCC_VERSION_NEWEST} is too old," - echo " because at least version ${GCC_VERSION_MINIMUM} is required" - GCC_VERSION="14" - echo "INFO: The lastest stable GCC version ${GCC_VERSION} will be built and used by spack" - fi - - # Add a specific GCC version to the spack configuration if requested - if [[ "${GCC_VERSION}" == "auto" ]]; then - echo "Spack will automatically select the GCC version which is not necessarily the newest one found" - else - sed -E -e "s/gcc@10:/gcc@${GCC_VERSION}/" -i "${CP2K_CONFIG_FILE}" - fi - - # Disable PEXSI because of an issue with SuperLU using GCC version 15 - if ((CUDA_SM_CODE > 0)) || ((GCC_VERSION_NEWEST > 14)); then - sed -E -e '/\s*-\s+"pexsi@/ s/^ /#/' -i "${CP2K_CONFIG_FILE}" - echo "INFO: PEXSI has been disabled because CUDA or GCC 15 is used" - fi - - # Create CP2K environment if needed - if spack env list | grep -q "${CP2K_ENV}"; then - echo "The Spack environment \"${CP2K_ENV}\" exists already" - else - cat "${CP2K_CONFIG_FILE}" - echo "The Spack environment \"${CP2K_ENV}\" does NOT exist" - if spack env create "${CP2K_ENV}" "${CP2K_CONFIG_FILE}" &> /dev/null; then - echo "The Spack environment \"${CP2K_ENV}\" has been created" - else - echo "ERROR: The creation of the Spack environment \"${CP2K_ENV}\" failed" - ${EXIT_CMD} 1 - fi - fi - - # Activate CP2K environment if needed - if spack env activate "${CP2K_ENV}" &> /dev/null; then - echo "The Spack environment \"${CP2K_ENV}\" has been activated" - else - echo "ERROR: The activation of the Spack environment \"${CP2K_ENV}\" failed" - ${EXIT_CMD} 1 - fi - - # Update the repo builtin - if ! spack repo update; then - echo "ERROR: The update of the repo builtin failed" - ${EXIT_CMD} 1 - fi - - # Add the local CP2K development Spack repository when missing - export CP2K_REPO="cp2k_dev" - if ! spack repo list | grep -q "${CP2K_REPO}"; then - spack repo add --scope "env:${CP2K_ENV}" "${CP2K_ROOT}/tools/spack/spack_repo/${CP2K_REPO}" - else - echo "The CP2K development repo ${CP2K_REPO} is already present ... skipping add" - fi - - spack -e ${CP2K_ENV} repo list - - # Find all external packages - if [[ "${USE_EXTERNALS}" == "yes" ]]; then - if ! spack -C "${SPACK_USER_CONFIG_PATH}" external find; then - echo -e "\nERROR: The detection of externals by spack failed" - ${EXIT_CMD} 1 - fi - # Concretize CP2K dependencies - if ! spack -e "${CP2K_ENV}" concretize --fresh --jobs "${NUM_PROCS}"; then - echo -e "\nERROR: The spack concretize for environment \"${CP2K_ENV}\" failed" - echo "" - echo "HINT: The (-ue | --use_externals) flags can cause conflicts with outdated" - echo " packages on the host system, e.g. old python or gcc versions" - echo "" - ${EXIT_CMD} 1 - fi - else - # If the installation of a specific GCC version for building CP2K is requested, - # then an installation of the same GCC version on the host system has to be removed - # from the configuration for a static build of CP2K - if [[ "${CP2K_VERSION}" == *"-static" ]]; then - if spack compilers | grep -q "gcc@${GCC_VERSION}"; then - echo "INFO: A static build of CP2K with GCC ${GCC_VERSION} is requested without using" - echo " any externals which requires to build that GCC version with spack" - echo " while removing a gcc@${GCC_VERSION} installed on the host from the spack" - echo " configuration at the same time" - if ! spack compiler remove "gcc@${GCC_VERSION}"; then - echo -e "\nERROR: Removing the gcc@${GCC_VERSION} compiler failed" - ${EXIT_CMD} 1 - else - echo -e "\nINFO: gcc@${GCC_VERSION} compiler removed" - fi - spack compiler list - fi - fi - if ! spack -e "${CP2K_ENV}" concretize --fresh --jobs "${NUM_PROCS}"; then - echo -e "\nERROR: The spack concretize for environment \"${CP2K_ENV}\" failed" - ${EXIT_CMD} 1 - fi - fi - - ((VERBOSE > 0)) && spack find -c - - # Install CP2K dependencies via Spack - if ! spack -e "${CP2K_ENV}" install -j "${NUM_PROCS}" -p "${NUM_PACKAGES}" "${VERBOSE_SPACK}"; then - echo "ERROR: Building the CP2K dependencies with spack failed" - if [[ "${USE_EXTERNALS}" == "yes" ]]; then - echo "HINT: Try to re-run the build without the (-ue | --use_externals) flag which avoids" - echo " errors or conflicts caused by externals from the host system" - fi - ${EXIT_CMD} 1 - fi - - # Find all compilers - if ! spack compiler find; then - echo "ERROR: The compiler detection of spack failed" - ${EXIT_CMD} 1 - fi - - # Fix Libs list in elpa pkg-config file when CUDA is used - if ((CUDA_SM_CODE > 0)); then - ELPA_PKG_CONFIG_FILE="$(find -L "${SPACK_ROOT}/opt/spack/view" -name "elpa*.pc")" - if [[ -f "${ELPA_PKG_CONFIG_FILE}" ]]; then - sed -E -e 's|Libs: |Libs: -L/usr/local/cuda/lib64 |' -i "${ELPA_PKG_CONFIG_FILE}" - fi - fi - - # Return from spack folder after all installations are done - cd "${CP2K_ROOT}" || ${EXIT_CMD} 1 - - # Make a note of the successful build - touch "${SPACK_BUILD_PATH}/BUILD_DEPENDENCIES_COMPLETED" - - echo -e '\n*** Installation of CP2K dependencies completed ***\n' - -else - - # Initialize Spack shell hooks - # shellcheck source=/dev/null - source "${SPACK_ROOT}"/share/spack/setup-env.sh - -fi - -# Quit after (re)building all CP2K dependencies if requested -if [[ "${BUILD_DEPS_ONLY}" == "yes" ]]; then - ${EXIT_CMD} -fi - -### End of build CP2K dependencies ### - -### Build CP2K ### - -if spack env list | grep -q "${CP2K_ENV}"; then - spack env list -else - echo "ERROR: No Spack environment \"${CP2K_ENV}\" found" - ${EXIT_CMD} 1 -fi - -# Activate spack environment -eval "$(spack env activate --sh ${CP2K_ENV})" - -spack env status - -# CMake configuration step -export CMAKE_BUILD_PATH="${BUILD_PATH}/build" - -# PyTorch's TorchConfig.cmake is buried in the Python site-packages directory -Torch_DIR="$(dirname "$(find "${SPACK_ROOT}" ! -type l -name TorchConfig.cmake | tail -n 1)")" -export Torch_DIR - -# Check if PEXSI was built -if [[ "${MPI_MODE}" != "no" ]]; then - CP2K_USE_PEXSI="$(grep -Eq '\s*#\s*-\s+"pexsi@' "${CP2K_CONFIG_FILE}" && echo OFF || echo ON)" -else - CP2K_USE_PEXSI="ON" -fi -export CP2K_USE_PEXSI - -if [[ ! -d "${CMAKE_BUILD_PATH}" ]]; then - mkdir -p "${CMAKE_BUILD_PATH}" - case "${CP2K_VERSION}" in - pdbg | psmp) - # shellcheck disable=SC2086 - cmake -S "${CP2K_ROOT}" -B "${CMAKE_BUILD_PATH}" \ - -GNinja \ - -DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS} \ - -DCMAKE_BUILD_TYPE="${CP2K_BUILD_TYPE}" \ - -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ - -DCMAKE_INSTALL_MESSAGE="${INSTALL_MESSAGE}" \ - -DCMAKE_SKIP_RPATH="ON" \ - -DCMAKE_VERBOSE_MAKEFILE="${VERBOSE_MAKEFILE}" \ - ${CMAKE_FEATURE_FLAGS} \ - -DCP2K_USE_PEXSI="${CP2K_USE_PEXSI}" \ - ${CMAKE_CUDA_FLAGS} \ - -Werror=dev |& - tee "${CMAKE_BUILD_PATH}/cmake.log" - EXIT_CODE=$? - ;; - sdbg | ssmp) - # shellcheck disable=SC2086 - cmake -S "${CP2K_ROOT}" -B "${CMAKE_BUILD_PATH}" \ - -GNinja \ - -DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS} \ - -DCMAKE_BUILD_TYPE="${CP2K_BUILD_TYPE}" \ - -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ - -DCMAKE_INSTALL_MESSAGE="${INSTALL_MESSAGE}" \ - -DCMAKE_SKIP_RPATH="ON" \ - -DCMAKE_VERBOSE_MAKEFILE="${VERBOSE_MAKEFILE}" \ - ${CMAKE_FEATURE_FLAGS} \ - ${CMAKE_CUDA_FLAGS} \ - -Werror=dev |& - tee "${CMAKE_BUILD_PATH}/cmake.log" - EXIT_CODE=$? - ;; - ssmp-static) - # Find some static libraries in advance - LIBOPENBLAS=$(find -L "${SPACK_ROOT}"/opt/spack/view -name libopenblas.a) - LIBM="$(find /usr -name libm.a 2> /dev/null)" - # shellcheck disable=SC2086 - cmake -S "${CP2K_ROOT}" -B "${CMAKE_BUILD_PATH}" \ - -GNinja \ - -DBUILD_SHARED_LIBS="OFF" \ - -DCMAKE_BUILD_TYPE="${CP2K_BUILD_TYPE}" \ - -DCMAKE_EXE_LINKER_FLAGS="-static" \ - -DCMAKE_FIND_LIBRARY_SUFFIXES=".a" \ - -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ - -DCMAKE_INSTALL_MESSAGE="${INSTALL_MESSAGE}" \ - -DCMAKE_SKIP_RPATH="ON" \ - -DCMAKE_VERBOSE_MAKEFILE="${VERBOSE_MAKEFILE}" \ - -DCP2K_BLAS_LINK_LIBRARIES="${LIBOPENBLAS};${LIBM}" \ - -DCP2K_LAPACK_LINK_LIBRARIES="${LIBOPENBLAS};${LIBM}" \ - ${CMAKE_FEATURE_FLAGS} \ - -Werror=dev |& - tee "${CMAKE_BUILD_PATH}/cmake.log" - EXIT_CODE=$? - # It is almost impossible to avoid that shared libraries are pulled in - # when the CP2K dependencies are built and thus just change all shared - # to static libraries hoping that these are also available - sed -E -e "s/\.so/.a/g" -i build/build.ninja - ;; - *) - echo "ERROR: Unknown CP2K version ${CP2K_VERSION} specified" - ${EXIT_CMD} 1 - ;; - esac - if ((EXIT_CODE != 0)); then - echo "ERROR: The CMake configuration step failed with the error code ${EXIT_CODE}" - echo " You can try to remove the build folder with 'rm -rf build' and re-run" - echo " or even start the whole CP2K installation from scratch with the \"-bd\" flag" - ${EXIT_CMD} "${EXIT_CODE}" - fi -fi - -# CMake build step -echo -e '\n*** Compiling CP2K ***\n' -cmake --build "${CMAKE_BUILD_PATH}" --parallel "${NUM_PROCS}" -- "${VERBOSE_FLAG}" |& tee "${CMAKE_BUILD_PATH}"/ninja.log -EXIT_CODE=${PIPESTATUS[0]} -if ((EXIT_CODE != 0)); then - echo "ERROR: The CMake build step failed with the error code ${EXIT_CODE}" - ${EXIT_CMD} "${EXIT_CODE}" -fi - -# CMake install step -echo -e '\n*** Installing CP2K ***\n' -cmake --install "${CMAKE_BUILD_PATH}" |& tee "${CMAKE_BUILD_PATH}"/install.log -EXIT_CODE=${PIPESTATUS[0]} -if ((EXIT_CODE != 0)); then - echo -e "\nERROR: The CMake installation step failed with the error code ${EXIT_CODE}" - ${EXIT_CMD} "${EXIT_CODE}" -fi - -# Install Skala resource files if needed -export GAUXC_SKALA_MODEL="(not available)" -if spack location -i gauxc &> /dev/null; then - GAUXC_PATH="share/gauxc/onedft_models" - GAUXC_PREFIX="$(spack location -i gauxc)" - GAUXC_MODEL_SOURCE_PATH="${GAUXC_PREFIX%/}/${GAUXC_PATH}" - if [[ -d "${GAUXC_MODEL_SOURCE_PATH}" ]]; then - GAUXC_MODEL_TARGET_PATH="${INSTALL_PREFIX%/}/${GAUXC_PATH}" - mkdir -p "${GAUXC_MODEL_TARGET_PATH}" - if compgen -G "${GAUXC_MODEL_SOURCE_PATH}/*.fun" > /dev/null; then - cp "${GAUXC_MODEL_SOURCE_PATH}"/*.fun "${GAUXC_MODEL_TARGET_PATH}/" - else - echo -e "\nERROR: No GauXC model files found in source folder ${GAUXC_MODEL_SOURCE_PATH}" - ${EXIT_CMD} 1 - fi - shopt -s nullglob - MATCHES=("${GAUXC_MODEL_TARGET_PATH}"/skala*) - shopt -u nullglob - if ((${#MATCHES[@]} > 0)); then - export GAUXC_SKALA_MODEL="${MATCHES[${#MATCHES[@]} - 1]}" - else - echo -e "\nERROR: Failed to resolve GAUXC_SKALA_MODEL in target path ${GAUXC_MODEL_TARGET_PATH}" - ${EXIT_CMD} 1 - fi - fi -fi -echo -e "\nGAUXC_SKALA_MODEL = ${GAUXC_SKALA_MODEL}" - -# Collect and compress all log files when building within a container -if [[ "${IN_CONTAINER}" == "yes" ]]; then - if ! cat "${CMAKE_BUILD_PATH}"/cmake.log \ - "${CMAKE_BUILD_PATH}"/ninja.log \ - "${CMAKE_BUILD_PATH}"/install.log | - gzip > "${CP2K_ROOT}"/install/build_cp2k.log.gz; then - echo -e "\nERROR: The compressed log file generation failed" - ${EXIT_CMD} 1 - fi -fi - -# Cut extension from the CP2K version (e.g. ssmp-static -> ssmp) -export VERSION=${CP2K_VERSION%%-*} - -# Add CP2K lib folder to the LD_LIBRARY_PATH -export LD_LIBRARY_PATH="${INSTALL_PREFIX}/lib:${LD_LIBRARY_PATH}" - -# Assemble search paths for libraries -search_paths="${SPACK_ROOT}/opt/spack/view ${INSTALL_PREFIX}/lib" - -# Retrieve paths to all libraries needed by the CP2k binary -for library in $(readelf -d "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" "${INSTALL_PREFIX}"/lib/libcp2k.* | awk '/NEEDED/{print $5}' | tr -d '[]' | sort | uniq); do - # Search for missing library path - if ! ldconfig -p | grep -qE "/${library}$"; then - # shellcheck disable=SC2086 - library_with_path=$(find -L ${search_paths} -name "${library}" | tail -n 1) - if [[ -n "${library_with_path}" ]]; then - library_path="$(dirname "${library_with_path}")" - case ":${LD_LIBRARY_PATH}:" in - *":${library_path}:"*) - ((VERBOSE > 1)) && echo "The library path ${library_path} is already present ... skipping" - ;; - *) - LD_LIBRARY_PATH="${LD_LIBRARY_PATH:+${LD_LIBRARY_PATH}:}${library_path}" - ((VERBOSE > 0)) && echo "The library path ${library_path} was appended to LD_LIBRARY_PATH" - ;; - esac - fi - fi -done -export LD_LIBRARY_PATH -echo -e "\nLD_LIBRARY_PATH = \"${LD_LIBRARY_PATH}\"" - -# Create an ld configuration file for CP2K because LD_LIBRARY_PATH is fragile -if [[ "${IN_CONTAINER}" == "yes" ]]; then - CP2K_LD_CONF_FILE="/etc/ld.so.conf.d/cp2k.conf" -else - CP2K_LD_CONF_FILE="${INSTALL_PREFIX}/bin/cp2k.conf" -fi - -# Either read LD_LIBRARY_PATH from an existing configuration file or write a new one -if [[ -f "${CP2K_LD_CONF_FILE}" ]]; then - # Load LD_LIBRARY_PATH from an existing configuration file - LD_LIBRARY_PATH="$(grep -E '^/' "${CP2K_LD_CONF_FILE}" | paste -sd ':' -)" -else - # Write LD_LIBRARY_PATH to a new configuration file - echo "${LD_LIBRARY_PATH}" | tr ':' '\n' | grep '^/' > "${CP2K_LD_CONF_FILE}" -fi - -export LD_LIBRARY_PATH - -# Create links to CP2K binaries -cd "${INSTALL_PREFIX}"/bin || ${EXIT_CMD} 1 -for binary in *."${VERSION}"; do - if ! ln -sf "${binary}" "${binary%%."${VERSION}"}"; then - echo "ERROR: The creation of a symbolic link for the binary ${binary} failed" - ${EXIT_CMD} - fi -done -ln -sf cp2k."${VERSION}" cp2k_shell -cd "${CP2K_ROOT}" || ${EXIT_CMD} 1 - -# Configure Open MPI environment for local CP2K runs -if [[ "${MPI_MODE}" == "openmpi" ]]; then - OMPI_VARS="export OMPI_MCA_plm_rsh_agent=/bin/false PRTE_MCA_hwloc_default_binding_policy=none" - if [[ "${IN_CONTAINER}" == "yes" ]]; then - OMPI_VARS="${OMPI_VARS} OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1" - OMPI_VARS="${OMPI_VARS} OMPI_MCA_mpi_yield_when_idle=1 OMPI_MCA_btl=self,sm OMPI_MCA_pml=ob1" - fi -else - OMPI_VARS="" -fi -export OMPI_VARS - -# MPICH and OpenMPI have different flags for exporting environment variables to MPI ranks -if [[ "${MPI_MODE}" == "openmpi" ]]; then - ENV_VAR_FLAG="-x" -else - ENV_VAR_FLAG="-genv" -fi -export ENV_VAR_FLAG - -# Install LSAN suppressions (only needed for dbg binaries) -cp "${CP2K_ROOT}"/tools/spack/lsan.supp "${INSTALL_PREFIX}"/bin - -# Assemble flags for running the regression tests -TESTOPTS="--cp2kdatadir ${INSTALL_PREFIX}/share/cp2k/data --maxtasks ${NUM_PROCS} --workbasedir ${INSTALL_PREFIX}/regtesting ${TESTOPTS}" -export TESTOPTS - -# Create launch script for environment setup -LAUNCH_SCRIPT="${INSTALL_PREFIX}"/bin/launch -export LAUNCH_SCRIPT -cat << *** > "${LAUNCH_SCRIPT}" -#!/bin/bash -ulimit -c 0 -s unlimited -export ASAN_OPTIONS="detect_leaks=1" -export LSAN_OPTIONS="suppressions=${INSTALL_PREFIX}/bin/lsan.supp" -export PATH=${INSTALL_PREFIX}/bin:${PATH} -export LD_LIBRARY_PATH=${LD_LIBRARY_PATH} -export OMP_NUM_THREADS=\${OMP_NUM_THREADS:-2} -export OMP_STACKSIZE=256M -${OMPI_VARS} -export GAUXC_SKALA_MODEL=${GAUXC_SKALA_MODEL} -exec "\$@" -*** -chmod 750 "${LAUNCH_SCRIPT}" - -# Create shortcut for launching the regression tests -cat << *** > "${INSTALL_PREFIX}"/bin/run_tests -#!/bin/bash -if [[ "${VERSION}" =~ ^(s|p)dbg$ ]]; then - echo "ASAN_OPTIONS = \${ASAN_OPTIONS}" - echo "LSAN_OPTIONS = \${LSAN_OPTIONS}" -fi -ldd -- ${INSTALL_PREFIX}/bin/cp2k.${VERSION} 2>&1 | grep -E 'not ' | sort | uniq -export GAUXC_SKALA_MODEL=${GAUXC_SKALA_MODEL} -${CP2K_ROOT}/tests/do_regtest.py ${TESTOPTS} \$* ${INSTALL_PREFIX}/bin ${VERSION} -*** -chmod 750 "${INSTALL_PREFIX}"/bin/run_tests - -# Set image tag if available -export IMAGE_TAG=${IMAGE_TAG:-} - -# Optionally, launch test run -if [[ "${RUN_TEST}" == "yes" ]]; then - echo -e "\n*** Launching regression test run using the script ${INSTALL_PREFIX}/bin/run_tests\n" - ${LAUNCH_SCRIPT} run_tests - EXIT_CODE=$? - if ((EXIT_CODE != 0)); then - echo "ERROR: The regression test run failed with the error code ${EXIT_CODE}" - ${EXIT_CMD} "${EXIT_CODE}" - fi -else - if [[ "${IN_CONTAINER}" == "yes" ]]; then - if ((CUDA_SM_CODE > 0)); then - DEVICE_FLAG=" --device nvidia.com/gpu=all" - else - DEVICE_FLAG="" - fi - echo "" - echo "*** A regression test run can be launched with" - echo " podman run -it${DEVICE_FLAG} --rm ${IMAGE_TAG} run_tests" - echo "" - if [[ "${VERSION}" == @(sdbg|ssmp) ]]; then - echo "*** A CP2K run using 2 OpenMP threads (default) can be launched with" - echo " podman run -it${DEVICE_FLAG} --rm ${IMAGE_TAG} cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp" - else - echo "*** An MPI-parallel CP2K run using 2 OpenMP threads for each of the 4 MPI ranks can be launched with" - echo " podman run -it${DEVICE_FLAG} --rm ${IMAGE_TAG} mpiexec -n 4 ${ENV_VAR_FLAG} OMP_NUM_THREADS=2 cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp" - fi - echo "" - else - echo "" - echo "*** A regression test run can be launched with" - echo " ${LAUNCH_SCRIPT} run_tests" - echo "" - if [[ "${VERSION}" == @(sdbg|ssmp) ]]; then - echo "*** A CP2K run using 2 OpenMP threads (default) can be launched with" - echo " ${LAUNCH_SCRIPT} cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp" - echo "" - echo "*** A CP2K run using only 4 OpenMP threads can be launched with" - echo " export OMP_NUM_THREADS=4; ${LAUNCH_SCRIPT} cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp" - else - echo "*** An MPI-parallel CP2K run using 2 OpenMP threads for each of the 4 MPI ranks can be launched with" - echo " export OMP_NUM_THREADS=2; ${LAUNCH_SCRIPT} mpiexec -n 4 cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp" - fi - echo "" - fi -fi diff --git a/make_pretty.sh b/make_pretty.sh index d228a31a68..a31b007b33 100755 --- a/make_pretty.sh +++ b/make_pretty.sh @@ -2,6 +2,6 @@ CP2K_ROOT=$(dirname "$0") -"${CP2K_ROOT}/tools/precommit/precommit.py" --allow-modifications "$@" +"${CP2K_ROOT}/tools/precommit/precommit.py" --allow-modifications #EOF diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index a016d826a6..154ffe9b0d 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -28,7 +28,6 @@ configure_file(base/base_uses.f90 base/base_uses.f90 @ONLY) list( APPEND CP2K_SRCS_F - accint_weights_forces.F ace_nlist.F ace_wrapper.F admm_dm_methods.F @@ -70,6 +69,7 @@ list( soc_pseudopotential_methods.F soc_pseudopotential_utils.F basis_set_output.F + beta_gamma_psi.F block_p_types.F bse_main.F bse_full_diag.F @@ -78,7 +78,6 @@ list( bse_properties.F bse_util.F bsse.F - casino_utils.F cell_methods.F colvar_methods.F colvar_utils.F @@ -145,7 +144,6 @@ list( ec_env_types.F ec_external.F ec_methods.F - ec_diag_solver.F ec_orth_solver.F ed_analysis.F efield_tb_methods.F @@ -184,6 +182,7 @@ list( f77_interface.F farming_methods.F farming_types.F + fermi_utils.F fist_efield_methods.F fist_efield_types.F fist_energy_types.F @@ -198,8 +197,6 @@ list( fist_nonbond_env_types.F fist_nonbond_force.F fist_pol_scf.F - floquet_main.F - floquet_utils.F force_env_methods.F force_env_types.F force_env_utils.F @@ -212,7 +209,6 @@ list( fp_methods.F fp_types.F free_energy_types.F - gce_methods.F generic_os_integrals.F gle_system_types.F global_types.F @@ -225,8 +221,6 @@ list( gw_main.F gw_large_cell_gamma.F gw_small_cell_full_kp.F - gw_non_periodic_ri_rs.F - gw_large_cell_gamma_ri_rs.F post_scf_bandstructure_types.F post_scf_bandstructure_utils.F gw_utils.F @@ -236,7 +230,6 @@ list( hartree_local_types.F header.F hfx_admm_utils.F - hfx_ace_methods.F hfx_communication.F hfx_compression_methods.F hfx_derivatives.F @@ -328,19 +321,15 @@ list( kpoint_io.F kpoint_k_r_trafo_simple.F kpoint_methods.F - kpoint_mo_dump.F - kpoint_mo_symmetry_methods.F kpoint_transitional.F kpoint_types.F kpsym.F libgrpp_integrals.F libint_2c_3c.F libint_wrapper.F - libgint_wrapper.F library_tests.F linesearch.F localization_tb.F - localized_moments.F lri_compression.F lri_environment_init.F lri_environment_methods.F @@ -355,7 +344,8 @@ list( manybody_deepmd.F manybody_gal21.F manybody_gal.F - manybody_e3nn.F + manybody_allegro.F + manybody_nequip.F manybody_potential.F manybody_siepmann.F manybody_tersoff.F @@ -364,7 +354,6 @@ list( mao_methods.F mao_optimizer.F mao_wfn_analysis.F - mao_io.F matrix_exp.F maxwell_solver_interface.F mdctrl_types.F @@ -515,9 +504,7 @@ list( qmmmx_update.F qmmmx_util.F qs_2nd_kernel_ao.F - qs_active_space_fci.F qs_active_space_methods.F - qs_active_space_mixing.F qs_active_space_types.F qs_active_space_utils.F qcschema.F @@ -565,14 +552,12 @@ list( qs_dispersion_nonloc.F qs_dispersion_d2.F qs_dispersion_d3.F - qs_dispersion_s_dftd3.F qs_dispersion_d4.F qs_dispersion_pairpot.F qs_dispersion_types.F qs_dispersion_utils.F qs_dispersion_cnum.F qs_dos.F - qs_dos_utils.F qs_efield_berry.F qs_efield_local.F qs_elec_field.F @@ -637,7 +622,6 @@ list( qs_ks_types.F qs_ks_utils.F qs_ks_reference.F - qs_kubo_transport.F qs_linres_atom_current.F qs_linres_current.F qs_linres_current_utils.F @@ -813,14 +797,10 @@ list( semi_empirical_utils.F simpar_types.F sirius_interface.F - skala_gpw_functional.F - skala_gpw_features.F - skala_torch_api.F smeagol_control_types.F smeagol_emtoptions.F smeagol_interface.F smeagol_matrix_utils.F - smearing_utils.F spglib_f08.F splines_methods.F splines_types.F @@ -837,7 +817,6 @@ list( task_list_types.F tblite_interface.F tblite_ks_matrix.F - tblite_scc_mixer.F tblite_types.F tip_scan_methods.F tip_scan_types.F @@ -1379,9 +1358,6 @@ list( xc/xc.F xc/xc_functionals_utilities.F xc/xc_fxc_kernel.F - xc/xc_gauxc_cache.F - xc/xc_gauxc_functional.F - xc/xc_gauxc_interface.F xc/xc_hcth.F xc/xc_input_constants.F xc/xc_ke_gga.F @@ -1516,7 +1492,11 @@ set(CP2K_SRCS_GPU "") set(CP2K_GRID_SRCS_GPU grid/gpu/grid_gpu_collocate.cu grid/gpu/grid_gpu_integrate.cu - grid/gpu/grid_gpu_context.cu) + grid/gpu/grid_gpu_task_list.cu) + +set(CP2K_GRID_SRCS_HIP + grid/hip/grid_hip_collocate.cu grid/hip/grid_hip_integrate.cu + grid/hip/grid_hip_context.cu) set(CP2K_DBM_SRCS_GPU dbm/dbm_multiply_gpu_kernel.cu) set(CP2K_DBM_SRCS_GPU_C dbm/dbm_multiply_opencl.c dbm/dbm_multiply_gpu.c) @@ -1527,14 +1507,12 @@ set(CP2K_PROGS_C grid/grid_miniapp.c;grid/grid_unittest.c;dbm/dbm_miniapp.c;start/libcp2k_unittest.c ) set(CP2K_PROGS_F - aobasis/orbital_transformation_matrices_unittest.F dbt/dbt_unittest.F dbt/tas/dbt_tas_unittest.F start/cp2k.F common/gemm_square_unittest.F common/memory_utilities_unittest.F common/parallel_rng_types_unittest.F - pw/realspace_grid_cube_unittest.F metadyn_tools/graph.F motion/dumpdcd.F motion/xyz2dcd.F @@ -1553,32 +1531,27 @@ if(CP2K_USE_CUDA list(APPEND CP2K_DBM_SRCS_C dbm/dbm_multiply_gpu.c) if(CP2K_USE_OPENCL) set(CP2K_DBM_OPENCL_KERNEL dbm/dbm_multiply_opencl.cl) - set(CP2K_DBM_OPENCL_GENHDR - "${CMAKE_CURRENT_BINARY_DIR}/${CP2K_DBM_OPENCL_KERNEL}.h") - # cmake-lint: disable=E1126 add_custom_command( COMMAND - ${CP2K_OPENCL_SCRIPT} -b 6 -p \"\" -I "${CP2K_OPENCL_BACKEND}" + # generate header file with OpenCL code as string-literal + ${CP2K_OPENCL_SCRIPT} -b 6 -p \"\" ${CMAKE_CURRENT_SOURCE_DIR}/${CP2K_DBM_OPENCL_KERNEL} - "${CP2K_DBM_OPENCL_GENHDR}" + ${CMAKE_CURRENT_SOURCE_DIR}/${CP2K_DBM_OPENCL_KERNEL}.h DEPENDS ${CP2K_OPENCL_SCRIPT} ${CP2K_OPENCL_COMMON} ${CMAKE_CURRENT_SOURCE_DIR}/${CP2K_DBM_OPENCL_KERNEL} - OUTPUT "${CP2K_DBM_OPENCL_GENHDR}" + OUTPUT ${CMAKE_CURRENT_SOURCE_DIR}/${CP2K_DBM_OPENCL_KERNEL}.h COMMENT "Generating OpenCL kernel for DBM") - add_custom_target(cp2k_dbm_opencl_kernel - DEPENDS "${CP2K_DBM_OPENCL_GENHDR}") - include_directories(${CMAKE_CURRENT_BINARY_DIR}/dbm) - include_directories(${CP2K_OPENCL_BACKEND}) - if(CP2K_OPENCL_SAMPLES) - include_directories(${CP2K_OPENCL_SAMPLES}) - endif() - list(APPEND CP2K_DBM_SRCS_C dbm/dbm_multiply_opencl.c) + list(APPEND CP2K_DBM_SRCS_C dbm/dbm_multiply_opencl.c + ${CP2K_DBM_OPENCL_KERNEL}.h) else() list(APPEND CP2K_SRCS_GPU ${CP2K_DBM_SRCS_GPU}) endif() endif() if(CP2K_ENABLE_GRID_GPU) + if(CP2K_USE_HIP) + list(APPEND CP2K_SRCS_GPU ${CP2K_GRID_SRCS_HIP}) + endif() list(APPEND CP2K_SRCS_GPU ${CP2K_GRID_SRCS_GPU}) endif() if(CP2K_USE_HIP) @@ -1588,10 +1561,6 @@ endif() list(APPEND CP2K_SRCS_C ${CP2K_DBM_SRCS_C} ${CP2K_GRID_SRCS_C}) -list(APPEND CP2K_SRCS_F openpmd_api.F input/cp_output_handling_openpmd.F - cp_realspace_grid_openpmd.F pw/realspace_grid_openpmd.F) -list(APPEND CP2K_SRCS_CPP openpmd_c_api.cpp) - # ############################################################################## # check that the files registered in CMakeLists.txt are all present and return # an error otherwise. cmake only runs this test nothing else below @@ -1643,10 +1612,8 @@ add_library(cp2k_linalg_libs INTERFACE) target_link_libraries( cp2k_linalg_libs INTERFACE cp2k::LAPACK::lapack - $<$:OpenCL::OpenCL> - $<$:libxstream::libxstream> - $<$:libxs::libxs> - $<$:libxsmm::libxsmm> + $<$:cp2k::LibXSMM::libxsmmf> + $<$:cp2k::LibXSMM::libxsmmext> cp2k::BLAS::blas $<$:cp2k_cuda_libs> $<$:cp2k_hip_libs> @@ -1680,21 +1647,6 @@ set(CP2K_GPU_DFLAGS add_fypp_sources(CP2K_SRCS ${CP2K_SRCS_F}) add_fypp_sources(CP2K_PROGS_F_FYPP ${CP2K_PROGS_F}) -# Intel oneAPI workarounds for known compiler optimization bugs -if(CMAKE_C_COMPILER_ID STREQUAL "IntelLLVM") - set_source_files_properties( - ${CMAKE_CURRENT_BINARY_DIR}/hfxbase/hfx_contraction_methods.F - PROPERTIES COMPILE_FLAGS "${COMPILE_FLAGS} -O1") - if(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel") - set_source_files_properties( - ${CMAKE_CURRENT_BINARY_DIR}/aobasis/paw_basis_types.F - ${CMAKE_CURRENT_BINARY_DIR}/mp2_optimize_ri_basis.F - PROPERTIES COMPILE_FLAGS "${COMPILE_FLAGS} -O1") - set_source_files_properties(grid/dgemm/grid_dgemm_prepare_pab.c - PROPERTIES COMPILE_FLAGS "${COMPILE_FLAGS} -O2") - endif() -endif() - # set the __SHORT_FILE__ per file for CP2K sources foreach(cp2k_src ${CP2K_SRCS} ${CP2K_PROGS_F_FYPP}) # add_fypp_sources returns a path in the current binary dir @@ -1707,21 +1659,20 @@ foreach(cp2k_prog ${CP2K_PROGS_F}) ${cp2k_prog} PROPERTIES COMPILE_DEFINITIONS __SHORT_FILE__="${cp2k_prog}") endforeach() -if(BUILD_SHARED_LIBS) - add_library(cp2k SHARED +if(CP2K_USE_LIBTORCH) + add_library(cp2k "${CP2K_SRCS};${CP2K_SRCS_C};${CP2K_SRCS_GPU};${CP2K_SRCS_CPP}") else() - add_library(cp2k STATIC - "${CP2K_SRCS};${CP2K_SRCS_C};${CP2K_SRCS_GPU};${CP2K_SRCS_CPP}") + if(BUILD_SHARED_LIBS) + add_library(cp2k SHARED "${CP2K_SRCS};${CP2K_SRCS_C};${CP2K_SRCS_GPU}") + else() + add_library(cp2k STATIC "${CP2K_SRCS};${CP2K_SRCS_C};${CP2K_SRCS_GPU}") + endif() endif() target_compile_features(cp2k PUBLIC cuda_std_11) target_include_directories(cp2k PUBLIC $) -if(TARGET cp2k_dbm_opencl_kernel) - add_dependencies(cp2k cp2k_dbm_opencl_kernel) -endif() - set_target_properties( cp2k PROPERTIES IMPORTED_LINK_INTERFACE_LANGUAGES "CXX" @@ -1731,25 +1682,18 @@ set_target_properties( if(CP2K_USE_ACCEL MATCHES "CUDA") set_property(TARGET cp2k PROPERTY CUDA_ARCHITECTURES - "${CMAKE_CUDA_ARCHITECTURES}") + ${CMAKE_CUDA_ARCHITECTURES}) include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES}) elseif(CP2K_USE_ACCEL MATCHES "HIP") set_property(TARGET cp2k PROPERTY HIP_ARCHITECTURES - "${CMAKE_HIP_ARCHITECTURES}") + ${CMAKE_HIP_ARCHITECTURES}) elseif(CP2K_USE_ACCEL MATCHES "OPENCL") include_directories(${CP2K_OPENCL_BACKEND}) - if(CP2K_OPENCL_SAMPLES) - include_directories(${CP2K_OPENCL_SAMPLES}) - endif() include_directories(${OpenCL_INCLUDE_DIR}) endif() # mix the target and variables pointing to the include directories. -if(CP2K_USE_DLAF) - include_directories(${CP2K_DLAF_INCLUDE_DIRS}) -endif() - include_directories( ${CMAKE_MPI_INCLUDE_DIRECTORIES} $<$:${CUDAToolkit_INCLUDE_DIRS}> @@ -1762,6 +1706,13 @@ include_directories( $ $) +# include CPATH paths to the list of directories to include. gfortran does not +# support CPATH at all +if(DEFINED ENV{CPATH}) + string(REPLACE ":" ";" INCLUDE_LIST $ENV{CPATH}) + include_directories(${INCLUDE_LIST}) +endif() + add_library(cp2k_link_libs INTERFACE) # the order is important so keep it that way @@ -1773,15 +1724,13 @@ target_link_libraries( $<$:DeePMD::deepmd DeePMD::deepmd_c> $<$:PEXSI::PEXSI> - $<$:pace::pace> + $<$:cp2k::ACE> $<$:cp2k::tblite> - $<$:s-dftd3::s-dftd3> $<$:sirius::sirius> $<$:cp2k::VORI::vori> $<$:Spglib::symspg> $<$:cp2k::libsmeagol::smeagol> $<$:Libxc::xcf03> - $<$:gauxc::gauxc> $<$:cp2k::ELPA::elpa> $<$:cp2k::plumed::plumed> $<$:cp2k::FFTW3::fftw3> @@ -1790,11 +1739,9 @@ target_link_libraries( $<$:SPLA::spla> $<$:CP2K::MIMIC::mclf> $<$:CP2K::MIMIC::mcl> - $<$:Libint2::int2> - $<$:libfci::fci> - $<$:cp2k::LibGint::libGint> + $<$:cp2k::Libint2::int2> $<$:cp2k::cosma> - $<$:${CP2K_DLAF_FORTRAN_TARGET}> + $<$:DLAF::Fortran> $<$:cp2k::greenx> $<$:cp2k::trexio::trexio> $<$:HDF5::HDF5 @@ -1804,25 +1751,9 @@ target_link_libraries( cp2k_linalg_libs # Torch includes some LAPACK routines, but with floating-point exceptions. $<$:${TORCH_LIBRARIES}> - $<$:openPMD::openPMD> $<$,$>:gcov>) -set(CP2K_BUILD_INFO_FILE "${CMAKE_CURRENT_BINARY_DIR}/cp2k_build_info.h") -file( - WRITE "${CP2K_BUILD_INFO_FILE}" - "#define __COMPILE_DATE \"unknown\"\n#define __COMPILE_REVISION \"unknown\"\n" -) -add_custom_target( - cp2k_build_info - COMMAND - ${CMAKE_COMMAND} -DOUTPUT_FILE=${CP2K_BUILD_INFO_FILE} - -DSOURCE_DIR=${PROJECT_SOURCE_DIR} -P - ${PROJECT_SOURCE_DIR}/cmake/GenerateCp2kBuildInfo.cmake - BYPRODUCTS ${CP2K_BUILD_INFO_FILE} - COMMENT "Updating CP2K build timestamp and git revision" - VERBATIM) -set_source_files_properties(${CMAKE_CURRENT_BINARY_DIR}/cp2k_info.F - PROPERTIES OBJECT_DEPENDS "${CP2K_BUILD_INFO_FILE}") +string(TIMESTAMP CP2K_TIMESTAMP "%Y-%m-%d %H:%M:%S") if(CP2K_DATA_DIR STREQUAL "default") set(CP2K_DATA_DIR "${CMAKE_INSTALL_FULL_DATAROOTDIR}/${PROJECT_NAME}/data") @@ -1834,7 +1765,9 @@ target_compile_definitions( PUBLIC $<$:__parallel> $<$:__MPI_F08> + __COMPILE_DATE=\"${CP2K_TIMESTAMP}\" __COMPILE_HOST=\"${CP2K_HOST_NAME}\" + __COMPILE_REVISION=\"${CP2K_GIT_HASH}\" __DATA_DIR=\"${CP2K_DATA_DIR}\" __COMPILE_ARCH=\"${CMAKE_SYSTEM_PROCESSOR}\" $<$:__PLUMED2> @@ -1843,49 +1776,34 @@ target_compile_definitions( $<$:__SPGLIB> $<$:__SMEAGOL> $<$:__TBLITE> - $<$:__S_DFTD3> - # Developer-only manual flag: __TBLITE_DEBUG_DIAGNOSTICS $<$:__DFTD4> $<$:__DFTD4> - $<$:__DFTD4_V3> - $<$:__DFTD4_V4_2> $<$:__DEEPMD> $<$:__PEXSI> $<$:__ACE> $<$:__SIRIUS> $<$:__LIBVDWXC> - $<$:__GAUXC> - # GauXC feature flags GAUXC_HAS_MPI, GAUXC_HAS_ONEDFT, GAUXC_HAS_HOST, - # GAUXC_HAS_DEVICE, GAUXC_HAS_CUDA, and GAUXC_HAS_HDF5 are provided by - # gauxc/gauxc_config.f in the Fortran sources. $<$:__SPLA> + $<$:__SPFFT> $<$:__OFFLOAD_GEMM> $<$:__ELPA> $<$:__DLAF> $<$:__LIBXC> $<$:__HDF5> - $<$:__OPENPMD> $<$:__TREXIO> $<$:__GREENX> $<$,$>:__FFTW3> $<$:__LIBINT> - $<$:__LIBGINT> - $<$:__LIBFCI> $<$:__LIBTORCH> $<$:__COSMA> - $<$:__LIBXS> - $<$:__BLAS> $<$:__LIBXSMM> - $<$:__LIBXSTREAM> - $<$:__SIRIUS_DFTD3> - $<$:__SIRIUS_DFTD4> - $<$:__SIRIUS_NLCG> + $<$:__SIRIUS_DFTD4> + $<$:__SIRIUS_NLCG> $<$:__SIRIUS_VCSQNM> $<$:__MIMIC> $<$:__MKL> $<$:__ACCELERATE> $<$:__CUSOLVERMP> - $<$:__CUSOLVERMP_NCCL> $<$:__CRAY_PM_ENERGY> $<$:__CRAY_PM_ACCEL_ENERGY> ${CP2K_GPU_DFLAGS}) @@ -1897,29 +1815,16 @@ if(CP2K_USE_CUDA cp2k PUBLIC $<$:__OFFLOAD_PROFILING> $<$>:__DBCSR_ACC> - $<$>:__NO_OFFLOAD_ELPA> $<$>:__NO_OFFLOAD_GRID> - $<$>:__NO_OFFLOAD_DBM> - $<$>:__NO_OFFLOAD_PW>) + $<$>:__NO_OFFLOAD_PW> + $<$>:__NO_OFFLOAD_DBM>) endif() -add_dependencies(cp2k cp2k_build_info) - # add an alias for the FetchContent. Note that FindPackage will automatically # have this alias available. add_library(cp2k::cp2k ALIAS cp2k) -if(CP2K_USE_LIBXS) - message(STATUS "Adding libxs_jit.F from dependency libxs for compilation") - get_target_property(_libxs_incdirs libxs::libxs INTERFACE_INCLUDE_DIRECTORIES) - find_path(CP2K_LIBXS_JIT_DIR "libxs_jit.F" HINTS ${_libxs_incdirs}) - if(CP2K_LIBXS_JIT_DIR) - target_sources(cp2k PRIVATE "${CP2K_LIBXS_JIT_DIR}/libxs_jit.F") - endif() - unset(_libxs_incdirs) -endif() - # ############################################################################## # applications # ############################################################################## @@ -1927,11 +1832,9 @@ endif() list( APPEND __CP2K_APPS - "orbital_transformation_matrices_unittest" "gemm_square_unittest" "memory_utilities_unittest" "parallel_rng_types_unittest" - "realspace_grid_cube_unittest" "graph" "dumpdcd" "xyz2dcd" @@ -1944,12 +1847,9 @@ list( add_executable(cp2k-bin start/cp2k.F) # for linking -add_executable(orbital_transformation_matrices_unittest - aobasis/orbital_transformation_matrices_unittest.F) add_executable(gemm_square_unittest common/gemm_square_unittest.F) add_executable(memory_utilities_unittest common/memory_utilities_unittest.F) add_executable(parallel_rng_types_unittest common/parallel_rng_types_unittest.F) -add_executable(realspace_grid_cube_unittest pw/realspace_grid_cube_unittest.F) add_executable(graph metadyn_tools/graph.F) add_executable(dumpdcd motion/dumpdcd.F) add_executable(xyz2dcd motion/xyz2dcd.F) @@ -1963,34 +1863,22 @@ set_target_properties( cp2k-bin PROPERTIES IMPORTED_LINK_INTERFACE_LANGUAGES "CXX" POSITION_INDEPENDENT_CODE ON - LINKER_LANGUAGE "Fortran" + LINKER_LANGUAGE "CXX" OUTPUT_NAME "cp2k.${__cp2k_ext}") -target_link_libraries(cp2k-bin PRIVATE stdc++) target_link_libraries(cp2k-bin PUBLIC cp2k) foreach(_app ${__CP2K_APPS}) - # libcp2k_unittest is a C main program; keep linking it with CXX - if(_app STREQUAL "libcp2k_unittest") - set_target_properties( - ${_app} - PROPERTIES IMPORTED_LINK_INTERFACE_LANGUAGES "CXX" - POSITION_INDEPENDENT_CODE ON - LINKER_LANGUAGE "CXX" - OUTPUT_NAME "${_app}.${__cp2k_ext}") - else() - set_target_properties( - ${_app} - PROPERTIES IMPORTED_LINK_INTERFACE_LANGUAGES "CXX" - POSITION_INDEPENDENT_CODE ON - LINKER_LANGUAGE "Fortran" - OUTPUT_NAME "${_app}.${__cp2k_ext}") - target_link_libraries(${_app} PRIVATE stdc++) - endif() + set_target_properties( + ${_app} + PROPERTIES IMPORTED_LINK_INTERFACE_LANGUAGES "CXX" + POSITION_INDEPENDENT_CODE ON + LINKER_LANGUAGE "CXX" + OUTPUT_NAME "${_app}.${__cp2k_ext}") if(CP2K_USE_ACCEL MATCHES HIP) set_property(TARGET ${_app} PROPERTY HIP_ARCHITECTURES - "${CMAKE_HIP_ARCHITECTURES}") + ${CMAKE_HIP_ARCHITECTURES}) endif() target_link_libraries(${_app} PUBLIC cp2k) @@ -2003,15 +1891,9 @@ endforeach() add_executable( dbm_miniapp dbm/dbm_miniapp.c ${CP2K_DBM_SRCS_C} ${CP2K_MPIWRAP_SRCS_C} ${CP2K_DBM_SRCS_GPU} ${CP2K_OFFLOAD_SRCS_C}) -if(TARGET cp2k_dbm_opencl_kernel) - add_dependencies(dbm_miniapp cp2k_dbm_opencl_kernel) -endif() target_compile_definitions( - dbm_miniapp - PRIVATE $<$:__LIBXS> - $<$:__BLAS> - $<$:__LIBXSMM> - $<$:__MKL>) + dbm_miniapp PRIVATE $<$:__LIBXSMM> + $<$:__MKL>) if(CP2K_DISABLE_DBM_GPU) target_compile_definitions(dbm_miniapp PRIVATE __NO_OFFLOAD_DBM) @@ -2029,11 +1911,8 @@ foreach(__app grid_miniapp grid_unittest) ${CP2K_MPIWRAP_SRCS_C} ${CP2K_OFFLOAD_SRCS_C}) target_compile_definitions( - ${__app} - PRIVATE $<$:__LIBXS> - $<$:__BLAS> - $<$:__LIBXSMM> - $<$:__MKL>) + ${__app} PRIVATE $<$:__LIBXSMM> + $<$:__MKL>) if(CP2K_DISABLE_GRID_GPU) target_compile_definitions(${__app} PUBLIC __NO_OFFLOAD_GRID) @@ -2053,18 +1932,18 @@ foreach(__app grid_miniapp grid_unittest dbm_miniapp) set_target_properties( ${__app} PROPERTIES POSITION_INDEPENDENT_CODE ON - LINKER_LANGUAGE CXX + LINKER_LANGUAGE C POSITION_INDEPENDENT_CODE ON OUTPUT_NAME "${__app}.${__cp2k_ext}") if(CP2K_USE_HIP) set_property(TARGET ${__app} PROPERTY HIP_ARCHITECTURES - "${CMAKE_HIP_ARCHITECTURES}") + ${CMAKE_HIP_ARCHITECTURES}) endif() if(CP2K_USE_CUDA) set_target_properties(${__app} PROPERTIES CUDA_ARCHITECTURES - "${CMAKE_CUDA_ARCHITECTURES}") + ${CMAKE_CUDA_ARCHITECTURES}) endif() target_compile_features(${__app} PUBLIC cuda_std_14 c_std_99 cxx_std_14) diff --git a/src/PACKAGE b/src/PACKAGE new file mode 100644 index 0000000000..a8cd45a622 --- /dev/null +++ b/src/PACKAGE @@ -0,0 +1,28 @@ +{ + "description": "Main package of CP2K", + "archive": "libcp2kmain", + "requires": [ + "common", + "fm", + "pw", + "pw_env", + "input", + "aobasis", + "xc", + "base", + "mpiwrap", + "offload", + "subsys", + "hfxbase", + "minimax", + "eri_mme", + "shg_int", + "arnoldi", + "grid", + "grpp", + "dbm", + "dbt", + "dbx", + ], + "implicit": "INIT_METADYN|META_FORCE_CALCULATION|plumed_f_installed|plumed_f_gcreate|plumed_f_gcmd", +} diff --git a/src/accint_weights_forces.F b/src/accint_weights_forces.F deleted file mode 100644 index f56be20318..0000000000 --- a/src/accint_weights_forces.F +++ /dev/null @@ -1,709 +0,0 @@ -!--------------------------------------------------------------------------------------------------! -! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright 2000-2026 CP2K developers group ! -! ! -! SPDX-License-Identifier: GPL-2.0-or-later ! -!--------------------------------------------------------------------------------------------------! - -! ************************************************************************************************** -!> \brief -!> \author JGH (01.2026) -! ************************************************************************************************** -MODULE accint_weights_forces - USE ao_util, ONLY: exp_radius_very_extended - USE atomic_kind_types, ONLY: atomic_kind_type,& - get_atomic_kind - USE cell_types, ONLY: cell_type,& - pbc - USE cp_control_types, ONLY: dft_control_type - USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE grid_api, ONLY: integrate_pgf_product - USE input_constants, ONLY: sic_none,& - xc_none - USE input_section_types, ONLY: section_vals_type,& - section_vals_val_get - USE kinds, ONLY: dp - USE memory_utilities, ONLY: reallocate - USE particle_types, ONLY: particle_type - USE pw_env_types, ONLY: pw_env_get,& - pw_env_type - USE pw_grids, ONLY: pw_grid_compare - USE pw_methods, ONLY: pw_axpy,& - pw_multiply_with,& - pw_scale,& - pw_transfer,& - pw_zero - USE pw_pool_types, ONLY: pw_pool_p_type,& - pw_pool_type - USE pw_types, ONLY: pw_c1d_gs_type,& - pw_r3d_rs_type - USE qs_environment_types, ONLY: get_qs_env,& - qs_environment_type - USE qs_force_types, ONLY: qs_force_type - USE qs_fxc, ONLY: qs_fxc_analytic - USE qs_ks_types, ONLY: get_ks_env,& - qs_ks_env_type - USE qs_rho_types, ONLY: qs_rho_create,& - qs_rho_get,& - qs_rho_set,& - qs_rho_type - USE realspace_grid_types, ONLY: realspace_grid_type,& - transfer_pw2rs - USE skala_gpw_functional, ONLY: skala_gpw_exc_density,& - xc_section_uses_native_skala_grid - USE virial_types, ONLY: virial_type - USE xc, ONLY: xc_exc_pw_create,& - xc_vxc_pw_create -#include "./base/base_uses.f90" - - IMPLICIT NONE - - PRIVATE - - LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE. - - CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'accint_weights_forces' - - PUBLIC :: accint_weight_force - -CONTAINS - -! ************************************************************************************************** -!> \brief ... -!> \param qs_env ... -!> \param rho ... -!> \param rho1 ... -!> \param order ... -!> \param xc_section ... -!> \param triplet ... -!> \param force_scale ... -! ************************************************************************************************** - SUBROUTINE accint_weight_force(qs_env, rho, rho1, order, xc_section, triplet, force_scale) - TYPE(qs_environment_type), POINTER :: qs_env - TYPE(qs_rho_type), POINTER :: rho, rho1 - INTEGER, INTENT(IN) :: order - TYPE(section_vals_type), POINTER :: xc_section - LOGICAL, INTENT(IN), OPTIONAL :: triplet - REAL(KIND=dp), INTENT(IN), OPTIONAL :: force_scale - - CHARACTER(len=*), PARAMETER :: routineN = 'accint_weight_force' - - INTEGER :: atom_a, handle, iatom, ikind, natom, & - natom_of_kind, nkind, output_unit - INTEGER, DIMENSION(:), POINTER :: atom_list - LOGICAL :: lr_triplet, native_grid_diagnostics, & - native_skala_grid, uf_grid, use_virial - REAL(KIND=dp) :: my_force_scale - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: calpha, cvalue - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: aforce - REAL(KIND=dp), DIMENSION(3, 3) :: avirial - TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set - TYPE(dft_control_type), POINTER :: dft_control - TYPE(pw_env_type), POINTER :: pw_env - TYPE(pw_pool_type), POINTER :: auxbas_pw_pool, xc_pw_pool - TYPE(pw_r3d_rs_type) :: e_force_rspace, e_rspace - TYPE(qs_force_type), DIMENSION(:), POINTER :: force - TYPE(qs_ks_env_type), POINTER :: ks_env - TYPE(virial_type), POINTER :: virial - - CALL timeset(routineN, handle) - - CALL get_qs_env(qs_env, dft_control=dft_control) - - IF (dft_control%qs_control%gapw_control%accurate_xcint) THEN - - CALL get_qs_env(qs_env=qs_env, force=force, virial=virial) - use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) - - CALL get_qs_env(qs_env, natom=natom, nkind=nkind) - ALLOCATE (aforce(3, natom)) - ALLOCATE (calpha(nkind), cvalue(nkind)) - cvalue = 1.0_dp - calpha(1:nkind) = dft_control%qs_control%gapw_control%aw(1:nkind) - - CALL get_qs_env(qs_env, ks_env=ks_env, pw_env=pw_env) - CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, xc_pw_pool=xc_pw_pool) - uf_grid = .NOT. pw_grid_compare(auxbas_pw_pool%pw_grid, xc_pw_pool%pw_grid) - IF (uf_grid) THEN - CALL xc_pw_pool%create_pw(e_rspace) - ELSE - CALL auxbas_pw_pool%create_pw(e_rspace) - END IF - - lr_triplet = .FALSE. - IF (PRESENT(triplet)) lr_triplet = triplet - my_force_scale = 1.0_dp - IF (PRESENT(force_scale)) my_force_scale = force_scale - - CALL xc_density(ks_env, rho, rho1, order, xc_section, lr_triplet, e_rspace) - - IF (uf_grid) THEN - CALL auxbas_pw_pool%create_pw(e_force_rspace) - BLOCK - TYPE(pw_c1d_gs_type) :: e_g_aux, e_g_xc - CALL xc_pw_pool%create_pw(e_g_xc) - CALL auxbas_pw_pool%create_pw(e_g_aux) - CALL pw_transfer(e_rspace, e_g_xc) - CALL pw_transfer(e_g_xc, e_g_aux) - CALL pw_transfer(e_g_aux, e_force_rspace) - CALL auxbas_pw_pool%give_back_pw(e_g_aux) - CALL xc_pw_pool%give_back_pw(e_g_xc) - END BLOCK - CALL pw_scale(e_force_rspace, e_force_rspace%pw_grid%dvol) - CALL gauss_grid_force(e_force_rspace, qs_env, calpha, cvalue, aforce, avirial) - CALL auxbas_pw_pool%give_back_pw(e_force_rspace) - ELSE - CALL pw_scale(e_rspace, e_rspace%pw_grid%dvol) - CALL gauss_grid_force(e_rspace, qs_env, calpha, cvalue, aforce, avirial) - END IF - - IF (uf_grid) THEN - CALL xc_pw_pool%give_back_pw(e_rspace) - ELSE - CALL auxbas_pw_pool%give_back_pw(e_rspace) - END IF - - CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set) - native_skala_grid = xc_section_uses_native_skala_grid(xc_section) - native_grid_diagnostics = .FALSE. - IF (native_skala_grid) THEN - CALL section_vals_val_get(xc_section, "XC_FUNCTIONAL%GAUXC%NATIVE_GRID_DIAGNOSTICS", & - l_val=native_grid_diagnostics) - END IF - DO ikind = 1, nkind - CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_of_kind, atom_list=atom_list) - DO iatom = 1, natom_of_kind - atom_a = atom_list(iatom) - IF (native_grid_diagnostics) THEN - output_unit = cp_logger_get_default_io_unit() - IF (output_unit > 0) THEN - WRITE (UNIT=output_unit, FMT="(T2,A,1X,I0,3(1X,ES20.12))") & - "SKALA_GPW| Accurate-XCINT atom force", atom_a, my_force_scale*aforce(:, atom_a) - END IF - END IF - force(ikind)%rho_elec(1:3, iatom) = & - force(ikind)%rho_elec(1:3, iatom) + my_force_scale*aforce(1:3, atom_a) - END DO - END DO - IF (use_virial) THEN - virial%pv_exc = virial%pv_exc + my_force_scale*avirial - virial%pv_virial = virial%pv_virial + my_force_scale*avirial - END IF - - DEALLOCATE (aforce, calpha, cvalue) - - END IF - - CALL timestop(handle) - - END SUBROUTINE accint_weight_force - -! ************************************************************************************************** -!> \brief computes the forces/virial due to atomic centered Gaussian functions -!> \param e_rspace Energy density -!> \param qs_env ... -!> \param calpha ... -!> \param cvalue ... -!> \param aforce ... -!> \param avirial ... -! ************************************************************************************************** - SUBROUTINE gauss_grid_force(e_rspace, qs_env, calpha, cvalue, aforce, avirial) - TYPE(pw_r3d_rs_type), INTENT(IN) :: e_rspace - TYPE(qs_environment_type), POINTER :: qs_env - REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: calpha, cvalue - REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: aforce - REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT) :: avirial - - CHARACTER(len=*), PARAMETER :: routineN = 'gauss_grid_force' - - INTEGER :: atom_a, handle, iatom, igrid, ikind, j, & - natom_of_kind, npme - INTEGER, DIMENSION(:), POINTER :: atom_list, cores - LOGICAL :: use_virial - REAL(KIND=dp) :: alpha, eps_rho_rspace, radius - REAL(KIND=dp), DIMENSION(3) :: force_a, force_b, ra - REAL(KIND=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b - REAL(KIND=dp), DIMENSION(:, :), POINTER :: hab, pab - TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set - TYPE(cell_type), POINTER :: cell - TYPE(dft_control_type), POINTER :: dft_control - TYPE(particle_type), DIMENSION(:), POINTER :: particle_set - TYPE(pw_env_type), POINTER :: pw_env - TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools - TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_grids - TYPE(realspace_grid_type), POINTER :: rs_v - - CALL timeset(routineN, handle) - - ALLOCATE (cores(1)) - ALLOCATE (hab(1, 1)) - ALLOCATE (pab(1, 1)) - - NULLIFY (pw_pools, rs_grids, rs_v) - - CALL get_qs_env(qs_env, pw_env=pw_env) - CALL pw_env_get(pw_env, pw_pools=pw_pools, rs_grids=rs_grids) - DO igrid = 1, SIZE(pw_pools) - IF (pw_grid_compare(e_rspace%pw_grid, pw_pools(igrid)%pool%pw_grid)) THEN - rs_v => rs_grids(igrid) - EXIT - END IF - END DO - IF (.NOT. ASSOCIATED(rs_v)) THEN - CPABORT("No realspace grid for Accurate-XCINT weight force") - END IF - - CALL transfer_pw2rs(rs_v, e_rspace) - - CALL get_qs_env(qs_env, & - atomic_kind_set=atomic_kind_set, & - cell=cell, & - dft_control=dft_control, & - particle_set=particle_set) - - use_virial = .TRUE. - avirial = 0.0_dp - aforce = 0.0_dp - - eps_rho_rspace = dft_control%qs_control%eps_rho_rspace - - DO ikind = 1, SIZE(atomic_kind_set) - - CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_of_kind, atom_list=atom_list) - - alpha = calpha(ikind) - pab(1, 1) = -cvalue(ikind) - IF (alpha == 0.0_dp .OR. pab(1, 1) == 0.0_dp) CYCLE - - CALL reallocate(cores, 1, natom_of_kind) - npme = 0 - cores = 0 - - DO iatom = 1, natom_of_kind - atom_a = atom_list(iatom) - ra(:) = pbc(particle_set(atom_a)%r, cell) - IF (rs_v%desc%parallel .AND. .NOT. rs_v%desc%distributed) THEN - ! replicated realspace grid, split the atoms up between procs - IF (MODULO(iatom, rs_v%desc%group_size) == rs_v%desc%my_pos) THEN - npme = npme + 1 - cores(npme) = iatom - END IF - ELSE - npme = npme + 1 - cores(npme) = iatom - END IF - END DO - - DO j = 1, npme - - iatom = cores(j) - atom_a = atom_list(iatom) - ra(:) = pbc(particle_set(atom_a)%r, cell) - hab(1, 1) = 0.0_dp - force_a(:) = 0.0_dp - force_b(:) = 0.0_dp - my_virial_a = 0.0_dp - my_virial_b = 0.0_dp - - radius = exp_radius_very_extended(la_min=0, la_max=0, lb_min=0, lb_max=0, & - ra=ra, rb=ra, rp=ra, & - zetp=alpha, eps=eps_rho_rspace, & - pab=pab, o1=0, o2=0, & - prefactor=1.0_dp, cutoff=1.0_dp) - - CALL integrate_pgf_product(0, alpha, 0, & - 0, 0.0_dp, 0, ra, [0.0_dp, 0.0_dp, 0.0_dp], & - rs_v, hab, pab=pab, o1=0, o2=0, & - radius=radius, & - calculate_forces=.TRUE., force_a=force_a, & - force_b=force_b, use_virial=use_virial, my_virial_a=my_virial_a, & - my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0) - - aforce(1:3, atom_a) = aforce(1:3, atom_a) + force_a(1:3) - avirial = avirial + my_virial_a - - END DO - - END DO - - DEALLOCATE (hab, pab, cores) - - CALL timestop(handle) - - END SUBROUTINE gauss_grid_force - -! ************************************************************************************************** -!> \brief calculates the XC density: -!> order=0: exc will contain the xc energy density E_xc(r) -!> order=1: exc will contain V_xc(r) * rho1(r) -!> order=2: exc will contain F_xc(r) * rho1(r) * rho1(r) -!> \param ks_env to get all the needed things -!> \param rho_struct density -!> \param rho1_struct response density -!> \param order requested derivative order -!> \param xc_section ... -!> \param triplet ... -!> \param exc ... -!> \author JGH -! ************************************************************************************************** - SUBROUTINE xc_density(ks_env, rho_struct, rho1_struct, order, xc_section, triplet, exc) - - TYPE(qs_ks_env_type), POINTER :: ks_env - TYPE(qs_rho_type), POINTER :: rho_struct, rho1_struct - INTEGER, INTENT(IN) :: order - TYPE(section_vals_type), POINTER :: xc_section - LOGICAL, INTENT(IN) :: triplet - TYPE(pw_r3d_rs_type) :: exc - - CHARACTER(len=*), PARAMETER :: routineN = 'xc_density' - - INTEGER :: handle, ispin, myfun, nspins - LOGICAL :: native_skala_grid, rho1_g_valid, rho1_tau_g_valid, rho1_tau_valid, rho_g_valid, & - rho_tau_g_valid, rho_tau_valid, uf_grid - REAL(KIND=dp) :: excint, factor - REAL(KIND=dp), DIMENSION(3, 3) :: vdum - TYPE(cell_type), POINTER :: cell - TYPE(dft_control_type), POINTER :: dft_control - TYPE(particle_type), DIMENSION(:), POINTER :: particle_set - TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g, rho1_g_base, rho_g, rho_g_base, & - tau1_g, tau1_g_base, tau_g, tau_g_base - TYPE(pw_c1d_gs_type), POINTER :: rho_nlcc_g, rho_nlcc_g_use, rho_nlcc_g_xc - TYPE(pw_env_type), POINTER :: pw_env - TYPE(pw_pool_type), POINTER :: auxbas_pw_pool, xc_pw_pool - TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, rho1_r_base, rho_r, rho_r_base, & - tau1_r, tau1_r_base, tau_r, & - tau_r_base, vxc_rho, vxc_tau - TYPE(pw_r3d_rs_type), POINTER :: rho_nlcc, rho_nlcc_use, rho_nlcc_xc, & - weights - TYPE(qs_rho_type), POINTER :: rho_fxc - - CALL timeset(routineN, handle) - - ! we always get true exc (not integration weighted) - NULLIFY (rho1_g, rho1_g_base, rho1_r, rho1_r_base, rho_fxc, tau1_g, tau1_g_base) - NULLIFY (rho_g, rho_g_base, rho_r, rho_r_base, tau_g, tau_g_base, tau_r, tau_r_base, & - tau1_r, tau1_r_base) - NULLIFY (particle_set, rho_nlcc_use, rho_nlcc_xc, rho_nlcc_g_use, rho_nlcc_g_xc, weights) - - CALL get_ks_env(ks_env, & - dft_control=dft_control, & - pw_env=pw_env, & - cell=cell, & - particle_set=particle_set, & - rho_nlcc=rho_nlcc, & - rho_nlcc_g=rho_nlcc_g) - - CALL qs_rho_get(rho_struct, rho_r=rho_r_base, rho_g=rho_g_base, tau_r=tau_r_base, & - tau_g=tau_g_base, rho_g_valid=rho_g_valid, tau_g_valid=rho_tau_g_valid, & - tau_r_valid=rho_tau_valid) - rho_r => rho_r_base - rho_g => rho_g_base - tau_r => tau_r_base - tau_g => tau_g_base - - nspins = dft_control%nspins - - CALL section_vals_val_get(xc_section, "XC_FUNCTIONAL%_SECTION_PARAMETERS_", i_val=myfun) - native_skala_grid = xc_section_uses_native_skala_grid(xc_section) - - CALL pw_env_get(pw_env, xc_pw_pool=xc_pw_pool, auxbas_pw_pool=auxbas_pw_pool) - uf_grid = .NOT. pw_grid_compare(auxbas_pw_pool%pw_grid, xc_pw_pool%pw_grid) - IF (uf_grid) THEN - NULLIFY (rho_r, rho_g, tau_r, tau_g) - IF (rho_g_valid) THEN - CALL create_density_on_pool(xc_pw_pool, rho_g_base, rho_r, rho_g) - ELSE IF (ASSOCIATED(rho_r_base)) THEN - CALL create_density_on_pool_from_r(auxbas_pw_pool, xc_pw_pool, rho_r_base, rho_r, rho_g) - ELSE - CPABORT("Fine Grid in xc_density requires rho_r or rho_g") - END IF - IF (rho_tau_valid) THEN - IF (rho_tau_g_valid) THEN - CALL create_density_on_pool(xc_pw_pool, tau_g_base, tau_r, tau_g) - ELSE IF (ASSOCIATED(tau_r_base)) THEN - CALL create_density_on_pool_from_r(auxbas_pw_pool, xc_pw_pool, tau_r_base, tau_r, tau_g) - ELSE - CPABORT("Fine Grid in xc_density requires tau_r or tau_g") - END IF - END IF - IF (ASSOCIATED(rho_nlcc)) THEN - ALLOCATE (rho_nlcc_g_xc, rho_nlcc_xc) - CALL xc_pw_pool%create_pw(rho_nlcc_g_xc) - CALL xc_pw_pool%create_pw(rho_nlcc_xc) - CALL pw_transfer(rho_nlcc_g, rho_nlcc_g_xc) - CALL pw_transfer(rho_nlcc_g_xc, rho_nlcc_xc) - rho_nlcc_use => rho_nlcc_xc - rho_nlcc_g_use => rho_nlcc_g_xc - END IF - END IF - IF (.NOT. ASSOCIATED(rho_nlcc_use)) THEN - rho_nlcc_use => rho_nlcc - rho_nlcc_g_use => rho_nlcc_g - END IF - - CALL pw_zero(exc) - - IF (myfun /= xc_none) THEN - - CPASSERT(ASSOCIATED(rho_struct)) - CPASSERT(dft_control%sic_method_id == sic_none) - - ! add the nlcc densities - IF (ASSOCIATED(rho_nlcc_use) .AND. order <= 1) THEN - factor = 1.0_dp - DO ispin = 1, nspins - CALL pw_axpy(rho_nlcc_use, rho_r(ispin), factor) - CALL pw_axpy(rho_nlcc_g_use, rho_g(ispin), factor) - END DO - END IF - - NULLIFY (vxc_rho, vxc_tau) - SELECT CASE (order) - CASE (0) - IF (native_skala_grid) THEN - CALL skala_gpw_exc_density(exc, rho_r, rho_g, tau_r, xc_section, weights, & - xc_pw_pool, particle_set, cell) - ELSE - ! we could reduce to energy only here - CALL xc_exc_pw_create(rho_r, rho_g, tau_r, xc_section, weights, xc_pw_pool, exc) - END IF - CASE (1) - IF (native_skala_grid) THEN - CALL cp_abort(__LOCATION__, & - "Native SKALA GAPW accurate-XCINT response forces are not implemented.") - END IF - CALL qs_rho_get(rho1_struct, rho_r=rho1_r_base, rho_g=rho1_g_base, tau_r=tau1_r_base, & - tau_g=tau1_g_base, rho_g_valid=rho1_g_valid, & - tau_g_valid=rho1_tau_g_valid, tau_r_valid=rho1_tau_valid) - rho1_r => rho1_r_base - tau1_g => tau1_g_base - tau1_r => tau1_r_base - IF (uf_grid) THEN - NULLIFY (rho1_r, rho1_g, tau1_r, tau1_g) - IF (rho1_g_valid) THEN - CALL create_density_on_pool(xc_pw_pool, rho1_g_base, rho1_r, rho1_g) - ELSE IF (ASSOCIATED(rho1_r_base)) THEN - CALL create_density_on_pool_from_r(auxbas_pw_pool, xc_pw_pool, rho1_r_base, rho1_r, rho1_g) - ELSE - CPABORT("Fine Grid in xc_density requires rho1_r or rho1_g") - END IF - IF (rho1_tau_valid) THEN - IF (rho1_tau_g_valid) THEN - CALL create_density_on_pool(xc_pw_pool, tau1_g_base, tau1_r, tau1_g) - ELSE IF (ASSOCIATED(tau1_r_base)) THEN - CALL create_density_on_pool_from_r(auxbas_pw_pool, xc_pw_pool, tau1_r_base, tau1_r, tau1_g) - ELSE - CPABORT("Fine Grid in xc_density requires tau1_r or tau1_g") - END IF - END IF - END IF - CALL xc_vxc_pw_create(vxc_rho=vxc_rho, vxc_tau=vxc_tau, rho_r=rho_r, & - rho_g=rho_g, tau=tau_r, exc=excint, & - xc_section=xc_section, & - weights=weights, pw_pool=xc_pw_pool, & - compute_virial=.FALSE., & - virial_xc=vdum) - CASE (2) - IF (native_skala_grid) THEN - CALL cp_abort(__LOCATION__, & - "Native SKALA GAPW accurate-XCINT response forces are not implemented.") - END IF - CALL qs_rho_get(rho1_struct, rho_r=rho1_r_base, rho_g=rho1_g_base, tau_r=tau1_r_base, & - tau_g=tau1_g_base, rho_g_valid=rho1_g_valid, & - tau_g_valid=rho1_tau_g_valid, tau_r_valid=rho1_tau_valid) - rho1_r => rho1_r_base - tau1_g => tau1_g_base - tau1_r => tau1_r_base - IF (uf_grid) THEN - NULLIFY (rho1_r, rho1_g, tau1_r, tau1_g) - IF (rho1_g_valid) THEN - CALL create_density_on_pool(xc_pw_pool, rho1_g_base, rho1_r, rho1_g) - ELSE IF (ASSOCIATED(rho1_r_base)) THEN - CALL create_density_on_pool_from_r(auxbas_pw_pool, xc_pw_pool, rho1_r_base, rho1_r, rho1_g) - ELSE - CPABORT("Fine Grid in xc_density requires rho1_r or rho1_g") - END IF - IF (rho1_tau_valid) THEN - IF (rho1_tau_g_valid) THEN - CALL create_density_on_pool(xc_pw_pool, tau1_g_base, tau1_r, tau1_g) - ELSE IF (ASSOCIATED(tau1_r_base)) THEN - CALL create_density_on_pool_from_r(auxbas_pw_pool, xc_pw_pool, tau1_r_base, tau1_r, tau1_g) - ELSE - CPABORT("Fine Grid in xc_density requires tau1_r or tau1_g") - END IF - END IF - ALLOCATE (rho_fxc) - CALL qs_rho_create(rho_fxc) - IF (rho_tau_valid) THEN - CALL qs_rho_set(rho_fxc, rho_r=rho_r, rho_g=rho_g, tau_r=tau_r, & - rho_r_valid=.TRUE., rho_g_valid=.TRUE., tau_r_valid=.TRUE.) - ELSE - CALL qs_rho_set(rho_fxc, rho_r=rho_r, rho_g=rho_g, & - rho_r_valid=.TRUE., rho_g_valid=.TRUE.) - END IF - ELSE - rho_fxc => rho_struct - END IF - CALL qs_fxc_analytic(rho_fxc, rho1_r, tau1_r, xc_section, weights, xc_pw_pool, & - triplet, vxc_rho, vxc_tau) - IF (uf_grid) DEALLOCATE (rho_fxc) - CASE DEFAULT - CPABORT("Derivative order not available in xc_density") - END SELECT - - ! remove the nlcc densities (keep stuff in original state) - IF (ASSOCIATED(rho_nlcc_use) .AND. order <= 1) THEN - factor = -1.0_dp - DO ispin = 1, dft_control%nspins - CALL pw_axpy(rho_nlcc_use, rho_r(ispin), factor) - CALL pw_axpy(rho_nlcc_g_use, rho_g(ispin), factor) - END DO - END IF - ! - SELECT CASE (order) - CASE (0) - ! - CASE (1, 2) - CALL pw_zero(exc) - IF (ASSOCIATED(vxc_rho)) THEN - DO ispin = 1, nspins - CALL pw_multiply_with(vxc_rho(ispin), rho1_r(ispin)) - CALL pw_axpy(vxc_rho(ispin), exc, 1.0_dp) - CALL vxc_rho(ispin)%release() - END DO - DEALLOCATE (vxc_rho) - END IF - IF (ASSOCIATED(vxc_tau)) THEN - IF (.NOT. ASSOCIATED(tau1_r)) THEN - CPABORT("Tau response density required for mGGA xc_density") - END IF - DO ispin = 1, nspins - CALL pw_multiply_with(vxc_tau(ispin), tau1_r(ispin)) - CALL pw_axpy(vxc_tau(ispin), exc, 1.0_dp) - CALL vxc_tau(ispin)%release() - END DO - DEALLOCATE (vxc_tau) - END IF - CASE DEFAULT - CPABORT("Derivative order not available in xc_density") - END SELECT - - IF (order == 2) THEN - CALL pw_scale(exc, 0.5_dp) - END IF - - END IF - - IF (uf_grid) THEN - CALL give_back_density_on_pool(xc_pw_pool, rho_r, rho_g) - IF (ASSOCIATED(tau_r)) CALL give_back_density_on_pool(xc_pw_pool, tau_r, tau_g) - IF (ASSOCIATED(rho1_r)) CALL give_back_density_on_pool(xc_pw_pool, rho1_r, rho1_g) - IF (ASSOCIATED(tau1_r)) CALL give_back_density_on_pool(xc_pw_pool, tau1_r, tau1_g) - IF (ASSOCIATED(rho_nlcc_xc)) THEN - CALL xc_pw_pool%give_back_pw(rho_nlcc_xc) - DEALLOCATE (rho_nlcc_xc) - END IF - IF (ASSOCIATED(rho_nlcc_g_xc)) THEN - CALL xc_pw_pool%give_back_pw(rho_nlcc_g_xc) - DEALLOCATE (rho_nlcc_g_xc) - END IF - END IF - - CALL timestop(handle) - - END SUBROUTINE xc_density - -! ************************************************************************************************** -!> \brief transfers a g-space density to a given PW pool and creates its r-space representation -!> \param pw_pool ... -!> \param rho_g_in ... -!> \param rho_r_out ... -!> \param rho_g_out ... -! ************************************************************************************************** - SUBROUTINE create_density_on_pool(pw_pool, rho_g_in, rho_r_out, rho_g_out) - TYPE(pw_pool_type), POINTER :: pw_pool - TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_in - TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_out - TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_out - - INTEGER :: ispin, nspins - - CPASSERT(ASSOCIATED(pw_pool)) - CPASSERT(ASSOCIATED(rho_g_in)) - - nspins = SIZE(rho_g_in) - ALLOCATE (rho_r_out(nspins), rho_g_out(nspins)) - DO ispin = 1, nspins - CALL pw_pool%create_pw(rho_g_out(ispin)) - CALL pw_pool%create_pw(rho_r_out(ispin)) - CALL pw_transfer(rho_g_in(ispin), rho_g_out(ispin)) - CALL pw_transfer(rho_g_out(ispin), rho_r_out(ispin)) - END DO - - END SUBROUTINE create_density_on_pool - -! ************************************************************************************************** -!> \brief transfers an r-space density to a given PW pool and creates its g-space representation -!> \param source_pw_pool ... -!> \param target_pw_pool ... -!> \param rho_r_in ... -!> \param rho_r_out ... -!> \param rho_g_out ... -! ************************************************************************************************** - SUBROUTINE create_density_on_pool_from_r(source_pw_pool, target_pw_pool, rho_r_in, rho_r_out, rho_g_out) - TYPE(pw_pool_type), POINTER :: source_pw_pool, target_pw_pool - TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_in, rho_r_out - TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_out - - INTEGER :: ispin, nspins - TYPE(pw_c1d_gs_type) :: rho_g_in - - CPASSERT(ASSOCIATED(source_pw_pool)) - CPASSERT(ASSOCIATED(target_pw_pool)) - CPASSERT(ASSOCIATED(rho_r_in)) - - nspins = SIZE(rho_r_in) - ALLOCATE (rho_r_out(nspins), rho_g_out(nspins)) - DO ispin = 1, nspins - CALL source_pw_pool%create_pw(rho_g_in) - CALL target_pw_pool%create_pw(rho_g_out(ispin)) - CALL target_pw_pool%create_pw(rho_r_out(ispin)) - CALL pw_transfer(rho_r_in(ispin), rho_g_in) - CALL pw_transfer(rho_g_in, rho_g_out(ispin)) - CALL pw_transfer(rho_g_out(ispin), rho_r_out(ispin)) - CALL source_pw_pool%give_back_pw(rho_g_in) - END DO - - END SUBROUTINE create_density_on_pool_from_r - -! ************************************************************************************************** -!> \brief returns temporary density arrays to the given PW pool -!> \param pw_pool ... -!> \param rho_r ... -!> \param rho_g ... -! ************************************************************************************************** - SUBROUTINE give_back_density_on_pool(pw_pool, rho_r, rho_g) - TYPE(pw_pool_type), POINTER :: pw_pool - TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r - TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g - - INTEGER :: ispin - - CPASSERT(ASSOCIATED(pw_pool)) - - IF (ASSOCIATED(rho_r)) THEN - DO ispin = 1, SIZE(rho_r) - CALL pw_pool%give_back_pw(rho_r(ispin)) - END DO - DEALLOCATE (rho_r) - END IF - IF (ASSOCIATED(rho_g)) THEN - DO ispin = 1, SIZE(rho_g) - CALL pw_pool%give_back_pw(rho_g(ispin)) - END DO - DEALLOCATE (rho_g) - END IF - - END SUBROUTINE give_back_density_on_pool - -END MODULE accint_weights_forces diff --git a/src/admm_dm_methods.F b/src/admm_dm_methods.F index a2c56f3155..7d046cdca3 100644 --- a/src/admm_dm_methods.F +++ b/src/admm_dm_methods.F @@ -76,9 +76,8 @@ CONTAINS CPABORT("admm_dm_calc_rho_aux: unknown method") END SELECT - IF (admm_dm%purify) THEN + IF (admm_dm%purify) & CALL purify_mcweeny(qs_env) - END IF CALL update_rho_aux(qs_env) @@ -121,9 +120,8 @@ CONTAINS CPABORT("admm_dm_merge_ks_matrix: unknown method") END SELECT - IF (admm_dm%purify) THEN + IF (admm_dm%purify) & CALL dbcsr_deallocate_matrix_set(matrix_ks_merge) - END IF CALL timestop(handle) @@ -219,9 +217,8 @@ CONTAINS IF (admm_dm%block_map(iatom, jatom) == 1) THEN CALL dbcsr_get_block_p(rho_ao_aux(ispin)%matrix, & row=iatom, col=jatom, BLOCK=sparse_block_aux, found=found) - IF (found) THEN + IF (found) & sparse_block_aux = sparse_block - END IF END IF END DO CALL dbcsr_iterator_stop(iter) @@ -336,9 +333,8 @@ CONTAINS CALL dbcsr_iterator_start(iter, matrix_ks_merge(ispin)%matrix) DO WHILE (dbcsr_iterator_blocks_left(iter)) CALL dbcsr_iterator_next_block(iter, iatom, jatom, sparse_block) - IF (admm_dm%block_map(iatom, jatom) == 0) THEN + IF (admm_dm%block_map(iatom, jatom) == 0) & sparse_block = 0.0_dp - END IF END DO CALL dbcsr_iterator_stop(iter) CALL dbcsr_add(matrix_ks(ispin)%matrix, matrix_ks_merge(ispin)%matrix, 1.0_dp, 1.0_dp) diff --git a/src/admm_dm_types.F b/src/admm_dm_types.F index 90183cb8a4..2ca1e1d4d7 100644 --- a/src/admm_dm_types.F +++ b/src/admm_dm_types.F @@ -105,9 +105,8 @@ CONTAINS DEALLOCATE (admm_dm%matrix_a) END IF - IF (ASSOCIATED(admm_dm%block_map)) THEN + IF (ASSOCIATED(admm_dm%block_map)) & DEALLOCATE (admm_dm%block_map) - END IF DEALLOCATE (admm_dm%mcweeny_history) DEALLOCATE (admm_dm) diff --git a/src/admm_methods.F b/src/admm_methods.F index 9715ce9516..42d3850230 100644 --- a/src/admm_methods.F +++ b/src/admm_methods.F @@ -226,13 +226,12 @@ CONTAINS END IF - IF (admm_env%purification_method == do_admm_purify_cauchy) THEN + IF (admm_env%purification_method == do_admm_purify_cauchy) & CALL purify_dm_cauchy(admm_env, & mo_set=mos_aux_fit(ispin), & density_matrix=rho_ao_aux(ispin)%matrix, & ispin=ispin, & blocked=admm_env%block_dm) - END IF !GPW is the default, PW density is computed using the AUX_FIT basis and task_list !If GAPW, the we use the AUX_FIT_SOFT basis and task list @@ -2181,15 +2180,13 @@ CONTAINS IF (my_kpgrp) THEN CALL cp_fm_start_copy_general(admm_env%work_aux_aux, work_aux_aux, para_env, info(indx, 1)) - IF (.NOT. use_real_wfn) THEN + IF (.NOT. use_real_wfn) & CALL cp_fm_start_copy_general(admm_env%work_aux_aux2, work_aux_aux2, & para_env, info(indx, 2)) - END IF ELSE CALL cp_fm_start_copy_general(admm_env%work_aux_aux, fmdummy, para_env, info(indx, 1)) - IF (.NOT. use_real_wfn) THEN + IF (.NOT. use_real_wfn) & CALL cp_fm_start_copy_general(admm_env%work_aux_aux2, fmdummy, para_env, info(indx, 2)) - END IF END IF END DO END DO @@ -2987,14 +2984,12 @@ CONTAINS IF (my_kpgrp) THEN CALL cp_fm_start_copy_general(admm_env%work_aux_aux, work_aux_aux, para_env, info(indx, 1)) - IF (.NOT. use_real_wfn) THEN + IF (.NOT. use_real_wfn) & CALL cp_fm_start_copy_general(admm_env%work_aux_aux2, work_aux_aux2, para_env, info(indx, 2)) - END IF ELSE CALL cp_fm_start_copy_general(admm_env%work_aux_aux, fmdummy, para_env, info(indx, 1)) - IF (.NOT. use_real_wfn) THEN + IF (.NOT. use_real_wfn) & CALL cp_fm_start_copy_general(admm_env%work_aux_aux2, fmdummy, para_env, info(indx, 2)) - END IF END IF END DO END DO diff --git a/src/admm_types.F b/src/admm_types.F index e02e1ba93f..3aefcb365e 100644 --- a/src/admm_types.F +++ b/src/admm_types.F @@ -382,15 +382,12 @@ CONTAINS admm_env%aux_x_param(:) = admm_control%aux_x_param(:) !ADMMP, ADMMQ, ADMMS - IF ((.NOT. admm_env%charge_constrain) .AND. (admm_env%scaling_model == do_admm_exch_scaling_merlot)) THEN + IF ((.NOT. admm_env%charge_constrain) .AND. (admm_env%scaling_model == do_admm_exch_scaling_merlot)) & admm_env%do_admmp = .TRUE. - END IF - IF (admm_env%charge_constrain .AND. (admm_env%scaling_model == do_admm_exch_scaling_none)) THEN + IF (admm_env%charge_constrain .AND. (admm_env%scaling_model == do_admm_exch_scaling_none)) & admm_env%do_admmq = .TRUE. - END IF - IF (admm_env%charge_constrain .AND. (admm_env%scaling_model == do_admm_exch_scaling_merlot)) THEN + IF (admm_env%charge_constrain .AND. (admm_env%scaling_model == do_admm_exch_scaling_merlot)) & admm_env%do_admms = .TRUE. - END IF IF ((admm_control%method == do_admm_blocking_purify_full) .OR. & (admm_control%method == do_admm_blocked_projection)) THEN @@ -486,16 +483,13 @@ CONTAINS DEALLOCATE (admm_env%eigvals_lambda) DEALLOCATE (admm_env%eigvals_P_to_be_purified) - IF (ASSOCIATED(admm_env%block_map)) THEN + IF (ASSOCIATED(admm_env%block_map)) & DEALLOCATE (admm_env%block_map) - END IF - IF (ASSOCIATED(admm_env%xc_section_primary)) THEN + IF (ASSOCIATED(admm_env%xc_section_primary)) & CALL section_vals_release(admm_env%xc_section_primary) - END IF - IF (ASSOCIATED(admm_env%xc_section_aux)) THEN + IF (ASSOCIATED(admm_env%xc_section_aux)) & CALL section_vals_release(admm_env%xc_section_aux) - END IF IF (ASSOCIATED(admm_env%admm_gapw_env)) CALL admm_gapw_env_release(admm_env%admm_gapw_env) IF (ASSOCIATED(admm_env%admm_dm)) CALL admm_dm_release(admm_env%admm_dm) diff --git a/src/almo_scf.F b/src/almo_scf.F index c01f6f1a07..3bbd889eca 100644 --- a/src/almo_scf.F +++ b/src/almo_scf.F @@ -42,7 +42,6 @@ MODULE almo_scf USE bibliography, ONLY: Khaliullin2013,& Kolafa2004,& Kuhne2007,& - Rullan2026,& Scheiber2018,& Staub2019,& cite_reference @@ -231,8 +230,8 @@ CONTAINS almo_scf_env%nspins = dft_control%nspins almo_scf_env%nmolecules = SIZE(molecule_set) CALL dbcsr_get_info(matrix_s(1)%matrix, & - nfullrows_total=naos, nblkrows_total=almo_scf_env%natoms) - almo_scf_env%naos = naos + nfullrows_total=almo_scf_env%naos, nblkrows_total=almo_scf_env%natoms) + !! retrieve smearing parameters, and check compatibility of methods requested almo_scf_env%smear = dft_control%smear IF (almo_scf_env%smear) THEN @@ -253,8 +252,10 @@ CONTAINS END IF ! convenient local varibales + nspins = almo_scf_env%nspins nmols = almo_scf_env%nmolecules natoms = almo_scf_env%natoms + naos = almo_scf_env%naos ! Define groups: either atomic or molecular IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN @@ -263,32 +264,8 @@ CONTAINS almo_scf_env%ndomains = almo_scf_env%natoms END IF - IF (ALLOCATED(almo_scf_env%activate) .AND. almo_scf_env%activate(1) > 1) THEN - DEALLOCATE (almo_scf_env%activate) - END IF - - IF (.NOT. ALLOCATED(almo_scf_env%activate)) THEN - ALLOCATE (almo_scf_env%activate(1)) - almo_scf_env%activate = 0 - END IF - - IF (almo_scf_env%activate(1) == 1) THEN - CALL cite_reference(Rullan2026) - ndomains = SIZE(almo_scf_env%multiplicity_of_domain) - nspins = SIZE(almo_scf_env%multiplicity_of_domain) - ELSE - nspins = almo_scf_env%nspins - ndomains = almo_scf_env%ndomains - END IF - - IF (almo_scf_env%activate(1) == 0) THEN - - ALLOCATE (almo_scf_env%charge_of_domain(ndomains)) - ALLOCATE (almo_scf_env%multiplicity_of_domain(ndomains)) - END IF - ! allocate domain descriptors - + ndomains = almo_scf_env%ndomains ALLOCATE (almo_scf_env%domain_index_of_atom(natoms)) ALLOCATE (almo_scf_env%domain_index_of_ao(naos)) ALLOCATE (almo_scf_env%first_atom_of_domain(ndomains)) @@ -301,42 +278,29 @@ CONTAINS ALLOCATE (almo_scf_env%nvirt_disc_of_domain(ndomains, nspins)) ALLOCATE (almo_scf_env%mu_of_domain(ndomains, nspins)) ALLOCATE (almo_scf_env%cpu_of_domain(ndomains)) + ALLOCATE (almo_scf_env%charge_of_domain(ndomains)) + ALLOCATE (almo_scf_env%multiplicity_of_domain(ndomains)) ! fill out domain descriptors and group descriptors IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN ! get domain info from molecule_set - IF (almo_scf_env%activate(1) == 1) THEN - CALL get_molecule_set_info(molecule_set, & - atom_to_mol=almo_scf_env%domain_index_of_atom, & - mol_to_first_atom=almo_scf_env%first_atom_of_domain, & - mol_to_last_atom=almo_scf_env%last_atom_of_domain, & - mol_to_nelectrons=almo_scf_env%nocc_of_domain(1:ndomains, 1), & - mol_to_nbasis=almo_scf_env%nbasis_of_domain) - - ELSE - CALL get_molecule_set_info(molecule_set, & - atom_to_mol=almo_scf_env%domain_index_of_atom, & - mol_to_first_atom=almo_scf_env%first_atom_of_domain, & - mol_to_last_atom=almo_scf_env%last_atom_of_domain, & - mol_to_nelectrons=almo_scf_env%nocc_of_domain(1:ndomains, 1), & - mol_to_nbasis=almo_scf_env%nbasis_of_domain, & - mol_to_charge=almo_scf_env%charge_of_domain, & - mol_to_multiplicity=almo_scf_env%multiplicity_of_domain) - END IF + CALL get_molecule_set_info(molecule_set, & + atom_to_mol=almo_scf_env%domain_index_of_atom, & + mol_to_first_atom=almo_scf_env%first_atom_of_domain, & + mol_to_last_atom=almo_scf_env%last_atom_of_domain, & + mol_to_nelectrons=almo_scf_env%nocc_of_domain(1:ndomains, 1), & + mol_to_nbasis=almo_scf_env%nbasis_of_domain, & + mol_to_charge=almo_scf_env%charge_of_domain, & + mol_to_multiplicity=almo_scf_env%multiplicity_of_domain) ! calculate number of alpha and beta occupied orbitals from ! the number of electrons and multiplicity of each molecule ! Na + Nb = Ne ! Na - Nb = Mult - 1 (assume Na > Nb as we do not have more info from get_molecule_set_info) DO idomain = 1, ndomains - IF (almo_scf_env%activate(1) == 1) THEN - nelec = almo_scf_env%nocc_of_domain(idomain, 1) - almo_scf_env%charge_of_domain(idomain) - ELSE - nelec = almo_scf_env%nocc_of_domain(idomain, 1) - END IF - + nelec = almo_scf_env%nocc_of_domain(idomain, 1) multip = almo_scf_env%multiplicity_of_domain(idomain) nelec_a = (nelec + multip - 1)/2 - + nelec_b = nelec - nelec_a !! Initializing an occupation-rescaling trick if smearing is on IF (almo_scf_env%smear) THEN CPWARN_IF(multip > 1, "BEWARE: Non singlet state detected, treating it as closed-shell") @@ -350,17 +314,15 @@ CONTAINS - almo_scf_env%first_atom_of_domain(idomain) + 1) ELSE almo_scf_env%nocc_of_domain(idomain, 1) = nelec_a - nelec_b = nelec - nelec_a - IF (almo_scf_env%activate(1) == 1) THEN - almo_scf_env%nocc_of_domain(idomain, 2) = nelec_b - END IF - IF (nelec_a /= nelec_b) THEN IF (nspins == 1) THEN - + WRITE (*, *) "Domain ", idomain, " out of ", ndomains, ". Electrons = ", nelec CPABORT("odd e- -- use unrestricted methods") END IF - + almo_scf_env%nocc_of_domain(idomain, 2) = nelec_b + ! RZK-warning: open-shell procedures have not been tested yet + ! Stop the program now + CPABORT("Unrestricted ALMO methods are NYI") END IF END IF END DO @@ -460,22 +422,22 @@ CONTAINS IF (almo_scf_env%opt_block_diag_pcg%eps_error_early > 0.0_dp) THEN almo_scf_env%opt_block_diag_pcg%eps_error = almo_scf_env%opt_block_diag_pcg%eps_error_early almo_scf_env%opt_block_diag_pcg%early_stopping_on = .TRUE. - IF (unit_nr > 0) WRITE (unit_nr, "(/,T2,A)") "ALMO_OPTIMIZER_PCG: EPS_ERROR_EARLY is on" + IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_PCG: EPS_ERROR_EARLY is on" END IF IF (almo_scf_env%opt_block_diag_diis%eps_error_early > 0.0_dp) THEN almo_scf_env%opt_block_diag_diis%eps_error = almo_scf_env%opt_block_diag_diis%eps_error_early almo_scf_env%opt_block_diag_diis%early_stopping_on = .TRUE. - IF (unit_nr > 0) WRITE (unit_nr, "(/,T2,A)") "ALMO_OPTIMIZER_DIIS: EPS_ERROR_EARLY is on" + IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_DIIS: EPS_ERROR_EARLY is on" END IF IF (almo_scf_env%opt_block_diag_pcg%max_iter_early > 0) THEN almo_scf_env%opt_block_diag_pcg%max_iter = almo_scf_env%opt_block_diag_pcg%max_iter_early almo_scf_env%opt_block_diag_pcg%early_stopping_on = .TRUE. - IF (unit_nr > 0) WRITE (unit_nr, "(/,T2,A)") "ALMO_OPTIMIZER_PCG: MAX_ITER_EARLY is on" + IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_PCG: MAX_ITER_EARLY is on" END IF IF (almo_scf_env%opt_block_diag_diis%max_iter_early > 0) THEN almo_scf_env%opt_block_diag_diis%max_iter = almo_scf_env%opt_block_diag_diis%max_iter_early almo_scf_env%opt_block_diag_diis%early_stopping_on = .TRUE. - IF (unit_nr > 0) WRITE (unit_nr, "(/,T2,A)") "ALMO_OPTIMIZER_DIIS: MAX_ITER_EARLY is on" + IF (unit_nr > 0) WRITE (*, *) "ALMO_OPTIMIZER_DIIS: MAX_ITER_EARLY is on" END IF ELSE almo_scf_env%opt_block_diag_diis%early_stopping_on = .FALSE. @@ -485,12 +447,12 @@ CONTAINS IF (almo_scf_env%opt_xalmo_pcg%eps_error_early > 0.0_dp) THEN almo_scf_env%opt_xalmo_pcg%eps_error = almo_scf_env%opt_xalmo_pcg%eps_error_early almo_scf_env%opt_xalmo_pcg%early_stopping_on = .TRUE. - IF (unit_nr > 0) WRITE (unit_nr, "(/,T2,A)") "XALMO_OPTIMIZER_PCG: EPS_ERROR_EARLY is on" + IF (unit_nr > 0) WRITE (*, *) "XALMO_OPTIMIZER_PCG: EPS_ERROR_EARLY is on" END IF IF (almo_scf_env%opt_xalmo_pcg%max_iter_early > 0.0_dp) THEN almo_scf_env%opt_xalmo_pcg%max_iter = almo_scf_env%opt_xalmo_pcg%max_iter_early almo_scf_env%opt_xalmo_pcg%early_stopping_on = .TRUE. - IF (unit_nr > 0) WRITE (unit_nr, "(/,T2,A)") "XALMO_OPTIMIZER_PCG: MAX_ITER_EARLY is on" + IF (unit_nr > 0) WRITE (*, *) "XALMO_OPTIMIZER_PCG: MAX_ITER_EARLY is on" END IF ELSE almo_scf_env%opt_xalmo_pcg%early_stopping_on = .FALSE. @@ -1400,6 +1362,7 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_delocalization' INTEGER :: handle, ispin, unit_nr + LOGICAL :: almo_experimental TYPE(cp_logger_type), POINTER :: logger TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: no_quench TYPE(optimizer_options_type) :: arbitrary_optimizer @@ -1461,6 +1424,25 @@ CONTAINS !!!! are commented out at the moment because some of their !!!! routines have not been thoroughly tested. + !!!! if we have virtuals pre-optimize and truncate them + !!!IF (almo_scf_env%need_virtuals) THEN + !!! SELECT CASE (almo_scf_env%deloc_truncate_virt) + !!! CASE (virt_full) + !!! ! simply copy virtual orbitals from matrix_v_full_blk to matrix_v_blk + !!! DO ispin=1,almo_scf_env%nspins + !!! CALL dbcsr_copy(almo_scf_env%matrix_v_blk(ispin),& + !!! almo_scf_env%matrix_v_full_blk(ispin)) + !!! ENDDO + !!! CASE (virt_number,virt_occ_size) + !!! CALL split_v_blk(almo_scf_env) + !!! !CALL truncate_subspace_v_blk(qs_env,almo_scf_env) + !!! CASE DEFAULT + !!! CPErrorMessage(cp_failure_level,routineP,"illegal method for virtual space truncation") + !!! CPPrecondition(.FALSE.,cp_failure_level,routineP,failure) + !!! END SELECT + !!!ENDIF + !!!CALL harris_foulkes_correction(qs_env,almo_scf_env) + IF (almo_scf_env%xalmo_update_algorithm == almo_scf_pcg) THEN CALL almo_scf_xalmo_pcg(qs_env=qs_env, & @@ -1565,6 +1547,18 @@ CONTAINS perturbation_only=.FALSE., & special_case=xalmo_case_normal) + ! RZK-warning THIS IS A HACK TO GET ORBITAL ENERGIES + almo_experimental = .FALSE. + IF (almo_experimental) THEN + almo_scf_env%perturbative_delocalization = .TRUE. + !DO ispin=1,almo_scf_env%nspins + ! CALL dbcsr_copy(almo_scf_env%matrix_t(ispin),& + ! almo_scf_env%matrix_t_blk(ispin)) + !ENDDO + CALL almo_scf_xalmo_eigensolver(qs_env, almo_scf_env, & + arbitrary_optimizer) + END IF ! experimental + ELSE IF (almo_scf_env%xalmo_update_algorithm == almo_scf_trustr) THEN CALL almo_scf_xalmo_trustr(qs_env=qs_env, & @@ -2105,6 +2099,13 @@ CONTAINS CALL dbcsr_copy(matrix_t_processed(ispin), & almo_scf_env%matrix_t(ispin)) + !CALL dbcsr_create(matrix_v_processed(ispin), & + ! template=almo_scf_env%matrix_v(ispin), & + ! matrix_type=dbcsr_type_no_symmetry) + + !CALL dbcsr_copy(matrix_v_processed(ispin), & + ! almo_scf_env%matrix_v(ispin)) + IF (almo_scf_env%return_orthogonalized_mos) THEN CALL orthogonalize_mos(ket=matrix_t_processed(ispin), & @@ -2138,7 +2139,6 @@ CONTAINS CALL get_qs_env(qs_env, mos=mos, scf_env=scf_env) DO ispin = 1, almo_scf_env%nspins - ! Currently only fm version of mo_set is usable. ! First transform the matrix_t to fm version CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff) @@ -2151,7 +2151,7 @@ CONTAINS DEALLOCATE (matrix_t_processed) ! calculate post scf properties - + ! CALL almo_post_scf_compute_properties(qs_env, almo_scf_env) CALL almo_post_scf_compute_properties(qs_env) ! compute the W matrix if associated @@ -2590,9 +2590,8 @@ CONTAINS ALLOCATE (almo_scf_env%matrix_p_blk(nspins)) ALLOCATE (almo_scf_env%matrix_ks(nspins)) ALLOCATE (almo_scf_env%matrix_ks_blk(nspins)) - IF (almo_scf_env%need_previous_ks) THEN + IF (almo_scf_env%need_previous_ks) & ALLOCATE (almo_scf_env%matrix_ks_0deloc(nspins)) - END IF DO ispin = 1, nspins ! RZK-warning copy with symmery but remember that this might cause problems CALL dbcsr_create(almo_scf_env%matrix_p(ispin), & @@ -2801,9 +2800,7 @@ CONTAINS DEALLOCATE (almo_scf_env%first_atom_of_domain) DEALLOCATE (almo_scf_env%last_atom_of_domain) DEALLOCATE (almo_scf_env%nbasis_of_domain) - IF (ALLOCATED(almo_scf_env%nocc_of_domain)) THEN - DEALLOCATE (almo_scf_env%nocc_of_domain) - END IF + DEALLOCATE (almo_scf_env%nocc_of_domain) DEALLOCATE (almo_scf_env%real_ne_of_domain) DEALLOCATE (almo_scf_env%nvirt_full_of_domain) DEALLOCATE (almo_scf_env%nvirt_of_domain) @@ -2812,7 +2809,6 @@ CONTAINS DEALLOCATE (almo_scf_env%cpu_of_domain) DEALLOCATE (almo_scf_env%charge_of_domain) DEALLOCATE (almo_scf_env%multiplicity_of_domain) - DEALLOCATE (almo_scf_env%activate) IF (almo_scf_env%smear) THEN DEALLOCATE (almo_scf_env%mo_energies) DEALLOCATE (almo_scf_env%kTS) diff --git a/src/almo_scf_diis_types.F b/src/almo_scf_diis_types.F index 75341d7de5..d776ff9d8b 100644 --- a/src/almo_scf_diis_types.F +++ b/src/almo_scf_diis_types.F @@ -258,9 +258,8 @@ CONTAINS ! update the buffer length old_buffer_length = diis_env%buffer_length diis_env%buffer_length = diis_env%buffer_length + 1 - IF (diis_env%buffer_length > diis_env%max_buffer_length) THEN + IF (diis_env%buffer_length > diis_env%max_buffer_length) & diis_env%buffer_length = diis_env%max_buffer_length - END IF !!!! resize B matrix !!!IF (old_buffer_length.lt.diis_env%buffer_length) THEN @@ -403,12 +402,24 @@ CONTAINS ! use the eigensystem to invert (implicitly) B matrix ! and compute the extrapolation coefficients + !! ALLOCATE(tmp1(diis_env%buffer_length+1,1)) + !! ALLOCATE(coeff(diis_env%buffer_length+1,1)) + !! tmp1(:,1)=-1.0_dp*m_b_copy(1,:)/eigenvalues(:) + !! coeff=MATMUL(m_b_copy,tmp1) + !! DEALLOCATE(tmp1) ALLOCATE (tmp1(diis_env%buffer_length + 1)) ALLOCATE (coeff(diis_env%buffer_length + 1)) tmp1(:) = -1.0_dp*m_b_copy(1, :)/eigenvalues(:) coeff(:) = MATMUL(m_b_copy, tmp1) DEALLOCATE (tmp1) + !IF (unit_nr.gt.0) THEN + ! DO im=1,diis_env%buffer_length+1 + ! WRITE(unit_nr,*) diis_env%m_b(idomain)%mdata(im,:) + ! ENDDO + ! WRITE (unit_nr,*) coeff(:,1) + !ENDIF + ! extrapolate the variable checksum = 0.0_dp IF (diis_env%diis_env_type == diis_env_dbcsr) THEN @@ -430,6 +441,7 @@ CONTAINS checksum = checksum + coeff(im + 1) END DO END IF + !WRITE(*,*) checksum DEALLOCATE (coeff) diff --git a/src/almo_scf_env_methods.F b/src/almo_scf_env_methods.F index adb25ed0f3..e0f7215348 100644 --- a/src/almo_scf_env_methods.F +++ b/src/almo_scf_env_methods.F @@ -22,8 +22,7 @@ MODULE almo_scf_env_methods almo_mat_distr_molecular, almo_scf_diag, almo_scf_skip, almo_scf_trustr, cg_hager_zhang, & do_bondparm_vdw, molecular_guess, tensor_orthogonal, virt_full, virt_minimal, virt_number, & xalmo_trial_r0_out - USE input_section_types, ONLY: section_vals_get,& - section_vals_get_subs_vals,& + USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get USE kinds, ONLY: dp @@ -97,7 +96,6 @@ CONTAINS !> \param almo_scf_env ... !> \par History !> 2011.05 created [Rustam Z Khaliullin] -!> 2024.02 modified [Raphael Rullan] !> \author Rustam Z Khaliullin ! ************************************************************************************************** SUBROUTINE almo_scf_init_read_write_input(input, almo_scf_env) @@ -106,12 +104,11 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_init_read_write_input' - INTEGER :: handle, i, ndomain - LOGICAL :: explicit + INTEGER :: handle TYPE(section_vals_type), POINTER :: almo_analysis_section, almo_opt_diis_section, & - almo_opt_pcg_section, almo_opt_trustr_section, almo_scf_section, fragment_section, & - matrix_iterate_section, nlmo_opt_pcg_section, penalty_section, & - xalmo_opt_newton_pcg_section, xalmo_opt_pcg_section, xalmo_opt_trustr_section + almo_opt_pcg_section, almo_opt_trustr_section, almo_scf_section, matrix_iterate_section, & + nlmo_opt_pcg_section, penalty_section, xalmo_opt_newton_pcg_section, & + xalmo_opt_pcg_section, xalmo_opt_trustr_section CALL timeset(routineN, handle) @@ -337,32 +334,107 @@ CONTAINS CALL section_vals_val_get(almo_analysis_section, "FROZEN_MO_ENERGY_TERM", & i_val=almo_scf_env%almo_analysis%frozen_mo_energy_term) - fragment_section => section_vals_get_subs_vals(almo_scf_section, & - "FRAGMENT") - CALL section_vals_get(fragment_section, & - explicit=explicit, n_repetition=ndomain) + !CALL section_vals_val_get(almo_scf_section,"DOMAIN_LAYOUT_AOS",& + ! i_val=almo_scf_env%domain_layout_aos) + !CALL section_vals_val_get(almo_scf_section,"DOMAIN_LAYOUT_MOS",& + ! i_val=almo_scf_env%domain_layout_mos) + !CALL section_vals_val_get(almo_scf_section,"MATRIX_CLUSTERING_AOS",& + ! i_val=almo_scf_env%mat_distr_aos) + !CALL section_vals_val_get(almo_scf_section,"MATRIX_CLUSTERING_MOS",& + ! i_val=almo_scf_env%mat_distr_mos) + !CALL section_vals_val_get(almo_scf_section,"CONSTRAINT_TYPE",& + ! i_val=almo_scf_env%constraint_type) + !CALL section_vals_val_get(almo_scf_section,"MU",& + ! r_val=almo_scf_env%mu) + !CALL section_vals_val_get(almo_scf_section,"FIXED_MU",& + ! l_val=almo_scf_env%fixed_mu) + !CALL section_vals_val_get(almo_scf_section,"EPS_USE_PREV_AS_GUESS",& + ! r_val=almo_scf_env%eps_prev_guess) + !CALL section_vals_val_get(almo_scf_section,"MIXING_FRACTION",& + ! r_val=almo_scf_env%mixing_fraction) + !CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_TENSOR_TYPE",& + ! i_val=almo_scf_env%deloc_cayley_tensor_type) + !CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_CONJUGATOR",& + ! i_val=almo_scf_env%deloc_cayley_conjugator) + !CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_MAX_ITER",& + ! i_val=almo_scf_env%deloc_cayley_max_iter) + !CALL section_vals_val_get(almo_scf_section,"DELOC_USE_OCC_ORBS",& + ! l_val=almo_scf_env%deloc_use_occ_orbs) + !CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_USE_VIRT_ORBS",& + ! l_val=almo_scf_env%deloc_cayley_use_virt_orbs) + !CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_LINEAR",& + ! l_val=almo_scf_env%deloc_cayley_linear) + !CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_EPS_CONVERGENCE",& + ! r_val=almo_scf_env%deloc_cayley_eps_convergence) + !CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_OCC_PRECOND",& + ! l_val=almo_scf_env%deloc_cayley_occ_precond) + !CALL section_vals_val_get(almo_scf_section,"DELOC_CAYLEY_VIR_PRECOND",& + ! l_val=almo_scf_env%deloc_cayley_vir_precond) + !CALL section_vals_val_get(almo_scf_section,"ALMO_UPDATE_ALGORITHM_BD",& + ! i_val=almo_scf_env%almo_update_algorithm) + !CALL section_vals_val_get(almo_scf_section,"DELOC_TRUNCATE_VIRTUALS",& + ! i_val=almo_scf_env%deloc_truncate_virt) + !CALL section_vals_val_get(almo_scf_section,"DELOC_VIRT_PER_DOMAIN",& + ! i_val=almo_scf_env%deloc_virt_per_domain) + ! + !CALL section_vals_val_get(almo_scf_section,"OPT_K_EPS_CONVERGENCE",& + ! r_val=almo_scf_env%opt_k_eps_convergence) + !CALL section_vals_val_get(almo_scf_section,"OPT_K_MAX_ITER",& + ! i_val=almo_scf_env%opt_k_max_iter) + !CALL section_vals_val_get(almo_scf_section,"OPT_K_OUTER_MAX_ITER",& + ! i_val=almo_scf_env%opt_k_outer_max_iter) + !CALL section_vals_val_get(almo_scf_section,"OPT_K_TRIAL_STEP_SIZE",& + ! r_val=almo_scf_env%opt_k_trial_step_size) + !CALL section_vals_val_get(almo_scf_section,"OPT_K_CONJUGATOR",& + ! i_val=almo_scf_env%opt_k_conjugator) + !CALL section_vals_val_get(almo_scf_section,"OPT_K_TRIAL_STEP_SIZE_MULTIPLIER",& + ! r_val=almo_scf_env%opt_k_trial_step_size_multiplier) + !CALL section_vals_val_get(almo_scf_section,"OPT_K_CONJ_ITER_START",& + ! i_val=almo_scf_env%opt_k_conj_iter_start) + !CALL section_vals_val_get(almo_scf_section,"OPT_K_PREC_ITER_START",& + ! i_val=almo_scf_env%opt_k_prec_iter_start) + !CALL section_vals_val_get(almo_scf_section,"OPT_K_CONJ_ITER_FREQ_RESET",& + ! i_val=almo_scf_env%opt_k_conj_iter_freq) + !CALL section_vals_val_get(almo_scf_section,"OPT_K_PREC_ITER_FREQ_UPDATE",& + ! i_val=almo_scf_env%opt_k_prec_iter_freq) + ! + !CALL section_vals_val_get(almo_scf_section,"QUENCHER_RADIUS_TYPE",& + ! i_val=almo_scf_env%quencher_radius_type) + !CALL section_vals_val_get(almo_scf_section,"QUENCHER_R0_FACTOR",& + ! r_val=almo_scf_env%quencher_r0_factor) + !CALL section_vals_val_get(almo_scf_section,"QUENCHER_R1_FACTOR",& + ! r_val=almo_scf_env%quencher_r1_factor) + !!CALL section_vals_val_get(almo_scf_section,"QUENCHER_R0_SHIFT",& + !! r_val=almo_scf_env%quencher_r0_shift) + !! + !!CALL section_vals_val_get(almo_scf_section,"QUENCHER_R1_SHIFT",& + !! r_val=almo_scf_env%quencher_r1_shift) + !! + !!almo_scf_env%quencher_r0_shift = cp_unit_to_cp2k(& + !! almo_scf_env%quencher_r0_shift,"angstrom") + !!almo_scf_env%quencher_r1_shift = cp_unit_to_cp2k(& + !! almo_scf_env%quencher_r1_shift,"angstrom") + ! + !CALL section_vals_val_get(almo_scf_section,"QUENCHER_AO_OVERLAP_0",& + ! r_val=almo_scf_env%quencher_s0) + !CALL section_vals_val_get(almo_scf_section,"QUENCHER_AO_OVERLAP_1",& + ! r_val=almo_scf_env%quencher_s1) - IF (explicit) THEN - ALLOCATE (almo_scf_env%charge_of_domain(ndomain)) - ALLOCATE (almo_scf_env%multiplicity_of_domain(ndomain)) - ALLOCATE (almo_scf_env%activate(1)) - almo_scf_env%multiplicity_of_domain = 0 - almo_scf_env%charge_of_domain = 0 - almo_scf_env%activate = 1 - DO i = 1, ndomain + !CALL section_vals_val_get(almo_scf_section,"ENVELOPE_AMPLITUDE",& + ! r_val=almo_scf_env%envelope_amplitude) - CALL section_vals_val_get(fragment_section, "CHARGE", & - i_rep_section=i, i_val=almo_scf_env%fragment%charge) - almo_scf_env%charge_of_domain(i) = almo_scf_env%fragment%charge - - CALL section_vals_val_get(fragment_section, "MULTIPLICITY", & - i_rep_section=i, i_val=almo_scf_env%fragment%multiplicity) - almo_scf_env%multiplicity_of_domain(i) = almo_scf_env%fragment%multiplicity - END DO - ELSE - ALLOCATE (almo_scf_env%activate(1)) - almo_scf_env%activate = 0 - END IF + !! how to read lists + !CALL section_vals_val_get(almo_scf_section,"INT_LIST01", & + ! n_rep_val=n_rep) + !counter_i = 0 + !DO k = 1,n_rep + ! CALL section_vals_val_get(almo_scf_section,"INT_LIST01",& + ! i_rep_val=k,i_vals=tmplist) + ! DO jj = 1,SIZE(tmplist) + ! counter_i=counter_i+1 + ! almo_scf_env%charge_of_domain(counter_i)=tmplist(jj) + ! ENDDO + !ENDDO almo_scf_env%domain_layout_aos = almo_domain_layout_molecular almo_scf_env%domain_layout_mos = almo_domain_layout_molecular diff --git a/src/almo_scf_methods.F b/src/almo_scf_methods.F index 67c4a367cf..340847aab0 100644 --- a/src/almo_scf_methods.F +++ b/src/almo_scf_methods.F @@ -42,10 +42,11 @@ MODULE almo_scf_methods domain_submatrix_type,& select_row,& select_row_col + USE fermi_utils, ONLY: FermiFixed +!! for smearing USE input_constants, ONLY: almo_domain_layout_molecular,& almo_mat_distr_atomic,& almo_scf_diag,& - smear_fermi_dirac,& spd_inversion_dense_cholesky,& spd_inversion_ls_hotelling,& spd_inversion_ls_taylor @@ -57,7 +58,6 @@ MODULE almo_scf_methods invmat_symm USE message_passing, ONLY: mp_comm_type,& mp_para_env_type - USE smearing_utils, ONLY: SmearFixed USE util, ONLY: sort #include "./base/base_uses.f90" @@ -1319,11 +1319,13 @@ CONTAINS !! Apply Fermi-Dirac smearing for each domain and store associated occupations for the whole system DO idomain = 1, ndomains - !! Warning, maxocc is set to 1 since we don't want to interfere with the spin_factor rescaling - CALL SmearFixed(occupation_numbers(1 + neigenval_used:nocc_of_domain(idomain) + neigenval_used), & - mu_of_domain(idomain), kTS, & + CALL FermiFixed(occupation_numbers(1 + neigenval_used:nocc_of_domain(idomain) + neigenval_used), & + mu_of_domain(idomain), & + kTS, & mo_energies(1 + neigenval_used:nocc_of_domain(idomain) + neigenval_used), & - real_ne_of_domain(idomain), smear_e_temp, 1.0_dp, smear_fermi_dirac) + real_ne_of_domain(idomain), & + smear_e_temp, & + 1.0_dp) !! Warning, maxocc is set to 1 since we don't want to interfere with the spin_factor rescaling spin_kTS = spin_kTS + kTS !! Add up electronic entropy contributions neigenval_used = neigenval_used + nocc_of_domain(idomain) !! Update eigenvalues index offset END DO @@ -1620,9 +1622,8 @@ CONTAINS my_algorithm = 0 IF (PRESENT(algorithm)) my_algorithm = algorithm - IF (my_algorithm == 1 .AND. (.NOT. PRESENT(para_env) .OR. .NOT. PRESENT(blacs_env))) THEN + IF (my_algorithm == 1 .AND. (.NOT. PRESENT(para_env) .OR. .NOT. PRESENT(blacs_env))) & CPABORT("PARA and BLACS env are necessary for cholesky algorithm") - END IF use_sigma_inv_guess = .FALSE. IF (PRESENT(use_guess)) THEN @@ -2093,6 +2094,7 @@ CONTAINS ALLOCATE (subm_in(ndomains)) ALLOCATE (subm_temp(ndomains)) ALLOCATE (subm_out(ndomains)) + !!!TRIM ALLOCATE(subm_trimmer(ndomains)) CALL init_submatrices(subm_in) CALL init_submatrices(subm_temp) CALL init_submatrices(subm_out) @@ -2100,6 +2102,11 @@ CONTAINS CALL construct_submatrices(matrix_in, subm_in, & dpattern, map, node_of_domain, select_row) + !!!TRIM IF (matrix_trimmer_required) THEN + !!!TRIM CALL construct_submatrices(matrix_trimmer,subm_trimmer,& + !!!TRIM dpattern,map,node_of_domain,select_row) + !!!TRIM ENDIF + IF (my_action == 0) THEN ! for example, apply preconditioner CALL multiply_submatrices('N', 'N', 1.0_dp, operator1, & @@ -2252,10 +2259,16 @@ CONTAINS ALLOCATE (subm_main(ndomains)) CALL init_submatrices(subm_main) + !!!TRIM ALLOCATE(subm_trimmer(ndomains)) CALL construct_submatrices(matrix_main, subm_main, & dpattern, map, node_of_domain, select_row_col) + !!!TRIM IF (matrix_trimmer_required) THEN + !!!TRIM CALL construct_submatrices(matrix_trimmer,subm_trimmer,& + !!!TRIM dpattern,map,node_of_domain,select_row) + !!!TRIM ENDIF + IF (my_action == -1) THEN ! project out the local occupied space !tmp=MATMUL(subm_r(idomain)%mdata,Minv) @@ -2304,9 +2317,38 @@ CONTAINS END DO naos = subm_main(idomain)%nrows + !WRITE(*,*) "Domain, mo_self_and_neig, ao_domain: ", idomain, n_domain_mos, naos ALLOCATE (Minv(naos, naos)) + !!!TRIM IF (my_use_trimmer) THEN + !!!TRIM ! THIS IS SUPER EXPENSIVE (ELIMINATE) + !!!TRIM ! trim the main matrix before inverting + !!!TRIM ! assume that the trimmer columns are different (i.e. the main matrix is different for each MO) + !!!TRIM allocate(tmp(naos,nmos(idomain))) + !!!TRIM DO ii=1, nmos(idomain) + !!!TRIM ! transform the main matrix using the trimmer for the current MO + !!!TRIM DO jj=1, naos + !!!TRIM DO kk=1, naos + !!!TRIM Mstore(jj,kk)=sumb_main(idomain)%mdata(jj,kk)*& + !!!TRIM subm_trimmer(idomain)%mdata(jj,ii)*& + !!!TRIM subm_trimmer(idomain)%mdata(kk,ii) + !!!TRIM ENDDO + !!!TRIM ENDDO + !!!TRIM ! invert the main matrix (exclude some eigenvalues, shift some) + !!!TRIM CALL pseudo_invert_matrix(A=Mstore,Ainv=Minv,N=naos,method=1,& + !!!TRIM !range1_thr=1.0E-9_dp,range2_thr=1.0E-9_dp,& + !!!TRIM shift=1.0E-5_dp,& + !!!TRIM range1=nmos(idomain),range2=nmos(idomain),& + !!!TRIM + !!!TRIM ! apply the inverted matrix + !!!TRIM ! RZK-warning this is only possible when the preconditioner is applied + !!!TRIM tmp(:,ii)=MATMUL(Minv,subm_in(idomain)%mdata(:,ii)) + !!!TRIM ENDDO + !!!TRIM subm_out=MATMUL(tmp,sigma) + !!!TRIM deallocate(tmp) + !!!TRIM ELSE + IF (PRESENT(bad_modes_projector_down)) THEN ALLOCATE (proj_array(naos, naos)) CALL pseudo_invert_matrix(A=subm_main(idomain)%mdata, Ainv=Minv, N=naos, method=1, & @@ -2320,6 +2362,7 @@ CONTAINS CALL pseudo_invert_matrix(A=subm_main(idomain)%mdata, Ainv=Minv, N=naos, method=1, & range1=nmos(idomain), range2=n_domain_mos) END IF + !!!TRIM ENDIF CALL copy_submatrices(subm_main(idomain), preconditioner(idomain), .FALSE.) CALL copy_submatrix_data(Minv, preconditioner(idomain)) @@ -2594,6 +2637,24 @@ CONTAINS unit_nr = -1 END IF + !CALL dpotrf('L', N, Ainv, N, INFO ) + !IF( INFO/=0 ) THEN + ! CPErrorMessage(cp_failure_level,routineP,"DPOTRF failed") + ! CPPrecondition(.FALSE.,cp_failure_level,routineP,failure) + !END IF + !CALL dpotri('L', N, Ainv, N, INFO ) + !IF( INFO/=0 ) THEN + ! CPErrorMessage(cp_failure_level,routineP,"DPOTRI failed") + ! CPPrecondition(.FALSE.,cp_failure_level,routineP,failure) + !END IF + !! complete the matrix + !DO ii=1,N + ! DO jj=ii+1,N + ! Ainv(ii,jj)=Ainv(jj,ii) + ! ENDDO + ! !WRITE(*,'(100F13.9)') Ainv(ii,:) + !ENDDO + ! diagonalize first ALLOCATE (eigenvalues(N)) ! Query the optimal workspace for dsyev @@ -2630,6 +2691,21 @@ CONTAINS DEALLOCATE (eigenvalues) +!!! ! compute the error +!!! allocate(test(N,N)) +!!! test=MATMUL(Ainv,A) +!!! DO ii=1,N +!!! test(ii,ii)=test(ii,ii)-1.0_dp +!!! ENDDO +!!! test_error=0.0_dp +!!! DO ii=1,N +!!! DO jj=1,N +!!! test_error=test_error+test(jj,ii)*test(jj,ii) +!!! ENDDO +!!! ENDDO +!!! WRITE(*,*) "Inversion error: ", SQRT(test_error) +!!! deallocate(test) + CALL timestop(handle) END SUBROUTINE matrix_sqrt @@ -2842,6 +2918,21 @@ CONTAINS END SELECT + !! compute the inversion error + !allocate(temp1(N,N)) + !temp1=MATMUL(Ainv,A) + !DO ii=1,N + ! temp1(ii,ii)=temp1(ii,ii)-1.0_dp + !ENDDO + !temp1_error=0.0_dp + !DO ii=1,N + ! DO jj=1,N + ! temp1_error=temp1_error+temp1(jj,ii)*temp1(jj,ii) + ! ENDDO + !ENDDO + !WRITE(*,*) "Inversion error: ", SQRT(temp1_error) + !deallocate(temp1) + CALL timestop(handle) END SUBROUTINE pseudo_invert_matrix diff --git a/src/almo_scf_optimizer.F b/src/almo_scf_optimizer.F index 8325511ab0..ba189d10f8 100644 --- a/src/almo_scf_optimizer.F +++ b/src/almo_scf_optimizer.F @@ -72,7 +72,8 @@ MODULE almo_scf_optimizer ct_step_env_init,& ct_step_env_set,& ct_step_env_type - USE domain_submatrix_methods, ONLY: construct_submatrices,& + USE domain_submatrix_methods, ONLY: add_submatrices,& + construct_submatrices,& copy_submatrices,& init_submatrices,& maxnorm_submatrices,& @@ -225,11 +226,11 @@ CONTAINS ! get error_norm: choose the largest of the two spins prev_error_norm = error_norm DO ispin = 1, nspin + !error_norm=dbcsr_frobenius_norm(almo_scf_env%matrix_err_blk(ispin)) error_norm_ispin = dbcsr_maxabs(almo_scf_env%matrix_err_blk(ispin)) IF (ispin == 1) error_norm = error_norm_ispin - IF (ispin > 1 .AND. error_norm_ispin > error_norm) THEN + IF (ispin > 1 .AND. error_norm_ispin > error_norm) & error_norm = error_norm_ispin - END IF END DO IF (error_norm < almo_scf_env%eps_prev_guess) THEN @@ -252,9 +253,8 @@ CONTAINS END IF ! if early stopping is on do at least one iteration - IF (optimizer%early_stopping_on .AND. iscf == 1) THEN + IF (optimizer%early_stopping_on .AND. iscf == 1) & prepare_to_exit = .FALSE. - END IF IF (.NOT. prepare_to_exit) THEN ! update the ALMOs and density matrix @@ -294,7 +294,21 @@ CONTAINS local_nocc_of_domain(:) = almo_scf_env%nocc_of_domain(:, ispin) local_mu(:) = almo_scf_env%mu_of_domain(:, ispin) + ! RZK UPDATE! the update algorithm is removed because + ! RZK UPDATE! it requires updating core LS_SCF routines + ! RZK UPDATE! (the code exists in the CVS version) CPABORT("Density_matrix_sign has not been tested yet") + ! RZK UPDATE! CALL density_matrix_sign(almo_scf_env%matrix_p_blk(ispin),& + ! RZK UPDATE! local_mu,& + ! RZK UPDATE! almo_scf_env%fixed_mu,& + ! RZK UPDATE! almo_scf_env%matrix_ks_blk(ispin),& + ! RZK UPDATE! !matrix_mixing_old_blk(ispin),& + ! RZK UPDATE! almo_scf_env%matrix_s_blk(1), & + ! RZK UPDATE! almo_scf_env%matrix_s_blk_inv(1), & + ! RZK UPDATE! local_nocc_of_domain,& + ! RZK UPDATE! almo_scf_env%eps_filter,& + ! RZK UPDATE! almo_scf_env%domain_index_of_ao) + ! RZK UPDATE! almo_scf_env%mu_of_domain(:, ispin) = local_mu(:) END DO @@ -483,6 +497,13 @@ CONTAINS dpattern=almo_scf_env%quench_t(ispin), & map=almo_scf_env%domain_map(ispin), & node_of_domain=almo_scf_env%cpu_of_domain) + ! TRY: construct s_inv + !CALL construct_domain_s_inv(& + ! matrix_s=almo_scf_env%matrix_s(1),& + ! subm_s_inv=almo_scf_env%domain_s_inv(:,ispin),& + ! dpattern=almo_scf_env%quench_t(ispin),& + ! map=almo_scf_env%domain_map(ispin),& + ! node_of_domain=almo_scf_env%cpu_of_domain) ! construct the domain template for the occupied orbitals DO ispin = 1, nspin @@ -503,6 +524,27 @@ CONTAINS CALL init_submatrices(submatrix_mixing_old_blk) ALLOCATE (almo_diis(nspin)) + ! TRY: construct block-projector + !ALLOCATE(submatrix_tmp(almo_scf_env%ndomains)) + !DO ispin=1,nspin + ! CALL init_submatrices(submatrix_tmp) + ! CALL construct_domain_r_down(& + ! matrix_t=almo_scf_env%matrix_t_blk(ispin),& + ! matrix_sigma_inv=almo_scf_env%matrix_sigma_inv(ispin),& + ! matrix_s=almo_scf_env%matrix_s(1),& + ! subm_r_down=submatrix_tmp(:),& + ! dpattern=almo_scf_env%quench_t(ispin),& + ! map=almo_scf_env%domain_map(ispin),& + ! node_of_domain=almo_scf_env%cpu_of_domain,& + ! filter_eps=almo_scf_env%eps_filter) + ! CALL multiply_submatrices('N','N',1.0_dp,& + ! submatrix_tmp(:),& + ! almo_scf_env%domain_s_inv(:,1),0.0_dp,& + ! almo_scf_env%domain_r_down_up(:,ispin)) + ! CALL release_submatrices(submatrix_tmp) + !ENDDO + !DEALLOCATE(submatrix_tmp) + DO ispin = 1, nspin ! use s_sqrt since they are already properly constructed ! and have the same distributions as domain_err and domain_ks_xx @@ -536,6 +578,7 @@ CONTAINS ! check convergence converged = .TRUE. DO ispin = 1, nspin + !error_norm=dbcsr_frobenius_norm(almo_scf_env%matrix_err_blk(ispin)) error_norm = dbcsr_maxabs(almo_scf_env%matrix_err_xx(ispin)) CALL maxnorm_submatrices(almo_scf_env%domain_err(:, ispin), & norm=error_norm_0) @@ -553,18 +596,28 @@ CONTAINS END IF ! if early stopping is on do at least one iteration - IF (optimizer%early_stopping_on .AND. iscf == 1) THEN + IF (optimizer%early_stopping_on .AND. iscf == 1) & prepare_to_exit = .FALSE. - END IF IF (.NOT. prepare_to_exit) THEN ! update the ALMOs and density matrix ! perform mixing of KS matrices IF (iscf /= 1) THEN - DO ispin = 1, nspin - CALL almo_scf_diis_extrapolate(diis_env=almo_diis(ispin), & - d_extr_var=almo_scf_env%domain_ks_xx(:, ispin)) - END DO + IF (.FALSE.) THEN ! use diis instead of mixing + DO ispin = 1, nspin + CALL add_submatrices( & + almo_scf_env%mixing_fraction, & + almo_scf_env%domain_ks_xx(:, ispin), & + 1.0_dp - almo_scf_env%mixing_fraction, & + submatrix_mixing_old_blk(:, ispin), & + 'N') + END DO + ELSE + DO ispin = 1, nspin + CALL almo_scf_diis_extrapolate(diis_env=almo_diis(ispin), & + d_extr_var=almo_scf_env%domain_ks_xx(:, ispin)) + END DO + END IF END IF ! save the new matrix for the future mixing DO ispin = 1, nspin @@ -641,6 +694,64 @@ CONTAINS denergy_tot = denergy_tot + denergy_spin(ispin) + ! RZK-warning Energy correction can be evaluated using matrix_x + ! as shown in the attempt below and in the PCG procedure. + ! Using matrix_x allows immediate decomposition of the energy + ! lowering into 2-body components for EDA. However, it does not + ! work here because the diagonalization routine does not necessarily + ! produce orbitals with the same sign as the block-diagonal ALMOs + ! Any fixes?! + + !CALL dbcsr_init(matrix_x) + !CALL dbcsr_create(matrix_x,& + ! template=almo_scf_env%matrix_t(ispin)) + ! + !CALL dbcsr_init(matrix_tmp_no) + !CALL dbcsr_create(matrix_tmp_no,& + ! template=almo_scf_env%matrix_t(ispin)) + ! + !CALL dbcsr_copy(matrix_x,& + ! almo_scf_env%matrix_t_blk(ispin)) + !CALL dbcsr_add(matrix_x,almo_scf_env%matrix_t(ispin),& + ! -1.0_dp,1.0_dp) + + !CALL dbcsr_dot(matrix_x, almo_scf_env%matrix_err_xx(ispin),denergy) + + !denergy=denergy*spin_factor + + !IF (unit_nr>0) THEN + ! WRITE(unit_nr,*) "_ENERGY-0: ", almo_scf_env%almo_scf_energy + ! WRITE(unit_nr,*) "_ENERGY-D: ", denergy + ! WRITE(unit_nr,*) "_ENERGY-F: ", almo_scf_env%almo_scf_energy+denergy + !ENDIF + !! RZK-warning update will not work since the energy is overwritten almost immediately + !!CALL almo_scf_update_ks_energy(qs_env,& + !! almo_scf_env%almo_scf_energy+denergy) + !! + + !! print out the results of the decomposition analysis + !CALL dbcsr_hadamard_product(matrix_x,& + ! almo_scf_env%matrix_err_xx(ispin),& + ! matrix_tmp_no) + !CALL dbcsr_scale(matrix_tmp_no,spin_factor) + !CALL dbcsr_filter(matrix_tmp_no,almo_scf_env%eps_filter) + ! + !IF (unit_nr>0) THEN + ! WRITE(unit_nr,*) + ! WRITE(unit_nr,'(T2,A)') "DECOMPOSITION OF THE DELOCALIZATION ENERGY" + !ENDIF + + !mynode=dbcsr_mp_mynode(dbcsr_distribution_mp(& + ! dbcsr_distribution(matrix_tmp_no))) + !WRITE(mynodestr,'(I6.6)') mynode + !mylogfile='EDA.'//TRIM(ADJUSTL(mynodestr)) + !OPEN (iunit,file=mylogfile,status='REPLACE') + !CALL print_block_sum(matrix_tmp_no,iunit) + !CLOSE(iunit) + ! + !CALL dbcsr_release(matrix_tmp_no) + !CALL dbcsr_release(matrix_x) + END IF ! iscf.eq.1 END DO @@ -844,11 +955,13 @@ CONTAINS eps_skip_gradients = almo_scf_env%real01 ! penalty amplitude adjusts the strength of volume conservation - energy_coeff = 1.0_dp - localiz_coeff = 0.0_dp - penalty_amplitude = 0.0_dp - penalty_occ_vol = .FALSE. - penalty_occ_local = .FALSE. + energy_coeff = 1.0_dp !optimizer%opt_penalty%energy_coeff + localiz_coeff = 0.0_dp !optimizer%opt_penalty%occ_loc_coeff + penalty_amplitude = 0.0_dp !optimizer%opt_penalty%occ_vol_coeff + penalty_occ_vol = .FALSE. !( optimizer%opt_penalty%occ_vol_method & + !/= penalty_type_none .AND. my_special_case == xalmo_case_fully_deloc ) + penalty_occ_local = .FALSE. !( optimizer%opt_penalty%occ_loc_method & + !/= penalty_type_none .AND. my_special_case == xalmo_case_fully_deloc ) normalize_orbitals = penalty_occ_vol .OR. penalty_occ_local ALLOCATE (penalty_occ_vol_g_prefactor(nspins)) ALLOCATE (penalty_occ_vol_h_prefactor(nspins)) @@ -1209,6 +1322,9 @@ CONTAINS DO reim = 1, SIZE(op_sm_set_qs, 1) ! this loop is over Re/Im + !CALL matrix_qs_to_almo(op_sm_set_qs(reim, idim0)%matrix, + ! op_sm_set_almo(reim, idim0)%matrix, & + ! almo_scf_env%mat_distr_aos) CALL dbcsr_multiply("N", "N", 1.0_dp, & op_sm_set_almo(reim, idim0)%matrix, & matrix_t_out(ispin), & @@ -1263,9 +1379,8 @@ CONTAINS ! save the previous gradient to compute beta ! do it only if the previous grad was computed ! for .NOT.line_search - IF (line_search_iteration == 0 .AND. iteration /= 0) THEN + IF (line_search_iteration == 0 .AND. iteration /= 0) & CALL dbcsr_copy(prev_grad(ispin), grad(ispin)) - END IF END DO ! ispin @@ -1379,13 +1494,11 @@ CONTAINS prepare_to_exit = .TRUE. END IF ! if early stopping is on do at least one iteration - IF (optimizer%early_stopping_on .AND. just_started) THEN + IF (optimizer%early_stopping_on .AND. just_started) & prepare_to_exit = .FALSE. - END IF - IF (grad_norm < almo_scf_env%eps_prev_guess) THEN + IF (grad_norm < almo_scf_env%eps_prev_guess) & use_guess = .TRUE. - END IF ! it is not time to exit just yet IF (.NOT. prepare_to_exit) THEN @@ -1467,6 +1580,10 @@ CONTAINS ! update the step direction IF (.NOT. line_search) THEN + !IF (unit_nr>0) THEN + ! WRITE(unit_nr,*) "....updating step direction...." + !ENDIF + cg_iteration = cg_iteration + 1 ! save the previous step @@ -1546,6 +1663,10 @@ CONTAINS END DO ! ispin END IF ! compute_prec + !IF (unit_nr>0) THEN + ! WRITE(unit_nr,*) "....applying precomputed preconditioner...." + !ENDIF + IF (my_special_case == xalmo_case_block_diag .OR. & my_special_case == xalmo_case_fully_deloc) THEN @@ -1579,6 +1700,16 @@ CONTAINS filter_eps=almo_scf_env%eps_filter) CALL dbcsr_scale(step(ispin), -1.0_dp) + !CALL dbcsr_copy(m_tmp_no_3,& + ! quench_t(ispin)) + !CALL inverse_of_elements(m_tmp_no_3) + !CALL dbcsr_copy(m_tmp_no_2,step) + !CALL dbcsr_hadamard_product(& + ! m_tmp_no_2,& + ! m_tmp_no_3,& + ! step) + !CALL dbcsr_copy(m_tmp_no_3,quench_t(ispin)) + END DO ! ispin END IF ! special case @@ -1631,6 +1762,10 @@ CONTAINS CALL dbcsr_copy(prev_minus_prec_grad(ispin), step(ispin)) + !IF (unit_nr>0) THEN + ! WRITE(unit_nr,*) "....final beta....", beta + !ENDIF + ! conjugate the step direction CALL dbcsr_add(step(ispin), prev_step(ispin), 1.0_dp, beta) @@ -1659,6 +1794,10 @@ CONTAINS step_size = next_step_size_guess*1.05_dp END IF END IF + !IF (unit_nr > 0) THEN + ! WRITE (unit_nr, '(A2,3F12.5)') & + ! "EG", e0, g0, step_size + !ENDIF next_step_size_guess = step_size ELSE IF (fixed_line_search_niter == 0) THEN @@ -1671,6 +1810,10 @@ CONTAINS ! we have accumulated some points along this direction ! use only the most recent g0 (quadratic approximation) appr_sec_der = (g1 - g0)/step_size + !IF (unit_nr > 0) THEN + ! WRITE (unit_nr, '(A2,7F12.5)') & + ! "EG", e0, e1, g0, g1, appr_sec_der, step_size, -g1/appr_sec_der + !ENDIF step_size = -g1/appr_sec_der e0 = e1 g0 = g1 @@ -1681,6 +1824,11 @@ CONTAINS e1 = energy_new appr_sec_der = 2.0*((e1 - e0)/step_size - g0)/step_size g1 = appr_sec_der*step_size + g0 + !IF (unit_nr > 0) THEN + ! WRITE (unit_nr, '(A2,7F12.5)') & + ! "EG", e0, e1, g0, g1, appr_sec_der, step_size, -g1/appr_sec_der + !ENDIF + !appr_sec_der=(g1-g0)/step_size step_size = -g1/appr_sec_der e0 = e1 g0 = g1 @@ -1996,7 +2144,7 @@ CONTAINS ALLOCATE (m_B0(1, dim_op, nspins)) !m_B0 first dim is 1 now! DO idim0 = 1, dim_op - DO reim = 1, 1 + DO reim = 1, 1 !SIZE(op_sm_set_qs, 1) DO ispin = 1, nspins CALL dbcsr_create(m_B0(reim, idim0, ispin), & template=m_theta(ispin), & @@ -2010,6 +2158,8 @@ CONTAINS ! penalty amplitude adjusts the strenght of volume conservation penalty_amplitude = optimizer%opt_penalty%penalty_strength + !penalty_occ_vol = ( optimizer%opt_penalty%occ_vol_method /= penalty_type_none ) + !penalty_local = ( optimizer%opt_penalty%occ_loc_method /= penalty_type_none ) ! preconditioner control prec_type = optimizer%preconditioner @@ -2303,6 +2453,7 @@ CONTAINS DO ispin = 1, nspins CALL compute_obj_nlmos( & + !obj_function_ispin=obj_function_ispin, & localization_obj_function_ispin=localization_obj_function_ispin, & penalty_func_ispin=penalty_func_ispin, & overlap_determinant=overlap_determinant, & @@ -2479,6 +2630,30 @@ CONTAINS ! TODO: write preconditioner code later ! For now, create matrix filled with 1.0 here CALL fill_matrix_with_ones(approx_inv_hessian(ispin)) + !CALL compute_preconditioner(& + ! m_prec_out=approx_hessian(ispin),& + ! m_ks=almo_scf_env%matrix_ks(ispin),& + ! m_s=matrix_s,& + ! m_siginv=almo_scf_env%template_matrix_sigma(ispin),& + ! m_quench_t=quench_t(ispin),& + ! m_FTsiginv=FTsiginv(ispin),& + ! m_siginvTFTsiginv=siginvTFTsiginv(ispin),& + ! m_ST=ST(ispin),& + ! para_env=almo_scf_env%para_env,& + ! blacs_env=almo_scf_env%blacs_env,& + ! nocc_of_domain=almo_scf_env%nocc_of_domain(:,ispin),& + ! domain_s_inv=almo_scf_env%domain_s_inv(:,ispin),& + ! domain_r_down=domain_r_down(:,ispin),& + ! cpu_of_domain=almo_scf_env%cpu_of_domain,& + ! domain_map=almo_scf_env%domain_map(ispin),& + ! assume_t0_q0x=assume_t0_q0x,& + ! penalty_occ_vol=penalty_occ_vol,& + ! penalty_occ_vol_prefactor=penalty_occ_vol_g_prefactor(ispin),& + ! eps_filter=eps_filter,& + ! neg_thr=0.5_dp,& + ! spin_factor=spin_factor,& + ! special_case=my_special_case) + !CALL invert hessian END DO ! ispin END IF @@ -2637,14 +2812,18 @@ CONTAINS ! we have accumulated some points along this direction ! use only the most recent g0 (quadratic approximation) appr_sec_der = (g1 - g0)/step_size + !IF (unit_nr > 0) THEN + ! WRITE (unit_nr, '(A2,7F12.5)') & + ! "DT", e0, e1, g0, g1, appr_sec_der, step_size, -g1/appr_sec_der + !ENDIF step_size = -g1/appr_sec_der ELSE IF (linear_search_type == 2) THEN ! alternative method for finding step size ! do not use quadratic approximation, only gradient signs IF (g1sign /= g0sign) THEN - step_size = -step_size/2.0 + step_size = -step_size/2.0; ELSE - step_size = step_size*1.5 + step_size = step_size*1.5; END IF END IF ! end alternative LS types @@ -3247,6 +3426,7 @@ CONTAINS proj_in_template=almo_scf_env%matrix_ov(ispin), & eps_filter=almo_scf_env%eps_filter, & sig_inv_projector=almo_scf_env%matrix_sigma_inv(ispin)) + !sig_inv_template=almo_scf_env%matrix_sigma_inv(ispin),& ! save initial retained virtuals CALL dbcsr_create(vr_fixed, & @@ -3279,6 +3459,17 @@ CONTAINS ! project retained virtuals out of discarded block-by-block ! (1-Q^VR_ALMO)|ALMO_vd> ! this is probably not necessary, do it just to be safe + !CALL apply_projector(psi_in=almo_scf_env%matrix_v_disc_blk(ispin),& + ! psi_out=almo_scf_env%matrix_v_disc(ispin),& + ! psi_projector=almo_scf_env%matrix_v_blk(ispin),& + ! metric=almo_scf_env%matrix_s_blk(1),& + ! project_out=.TRUE.,& + ! psi_projector_orthogonal=.FALSE.,& + ! proj_in_template=almo_scf_env%matrix_k_tr(ispin),& + ! eps_filter=almo_scf_env%eps_filter,& + ! sig_inv_template=almo_scf_env%matrix_sigma_vv(ispin)) + !CALL dbcsr_copy(almo_scf_env%matrix_v_disc_blk(ispin),& + ! almo_scf_env%matrix_v_disc(ispin)) ! construct discarded virtuals (1-R)|ALMO_vd> CALL apply_projector(psi_in=almo_scf_env%matrix_v_disc_blk(ispin), & @@ -3301,11 +3492,57 @@ CONTAINS CALL dbcsr_create(k_vr_index_down, & template=almo_scf_env%matrix_sigma_vv_blk(ispin), & matrix_type=dbcsr_type_no_symmetry) + !CALL dbcsr_copy(k_vr_index_down,& + ! almo_scf_env%matrix_sigma_vv_blk(ispin)) + + !CALL get_overlap(bra=almo_scf_env%matrix_v_blk(ispin),& + ! ket=almo_scf_env%matrix_v_blk(ispin),& + ! overlap=k_vr_index_down,& + ! metric=almo_scf_env%matrix_s_blk(1),& + ! retain_overlap_sparsity=.FALSE.,& + ! eps_filter=almo_scf_env%eps_filter) !! create the up metric in the discarded k-subspace CALL dbcsr_create(k_vd_index_down, & template=almo_scf_env%matrix_vv_disc_blk(ispin), & matrix_type=dbcsr_type_no_symmetry) + !CALL dbcsr_init(k_vd_index_up) + !CALL dbcsr_create(k_vd_index_up,& + ! template=almo_scf_env%matrix_vv_disc_blk(ispin),& + ! matrix_type=dbcsr_type_no_symmetry) + !CALL dbcsr_copy(k_vd_index_down,& + ! almo_scf_env%matrix_vv_disc_blk(ispin)) + + !CALL get_overlap(bra=almo_scf_env%matrix_v_disc_blk(ispin),& + ! ket=almo_scf_env%matrix_v_disc_blk(ispin),& + ! overlap=k_vd_index_down,& + ! metric=almo_scf_env%matrix_s_blk(1),& + ! retain_overlap_sparsity=.FALSE.,& + ! eps_filter=almo_scf_env%eps_filter) + + !IF (unit_nr>0) THEN + ! WRITE(unit_nr,*) "Inverting blocked overlap matrix of discarded virtuals" + !ENDIF + !CALL invert_Hotelling(k_vd_index_up,& + ! k_vd_index_down,& + ! almo_scf_env%eps_filter) + !IF (safe_mode) THEN + ! CALL dbcsr_init(matrix_tmp1) + ! CALL dbcsr_create(matrix_tmp1,template=k_vd_index_down,& + ! matrix_type=dbcsr_type_no_symmetry) + ! CALL dbcsr_multiply("N","N",1.0_dp,k_vd_index_up,& + ! k_vd_index_down,& + ! 0.0_dp, matrix_tmp1,& + ! filter_eps=almo_scf_env%eps_filter) + ! frob_matrix_base=dbcsr_frobenius_norm(matrix_tmp1) + ! CALL dbcsr_add_on_diag(matrix_tmp1,-1.0_dp) + ! frob_matrix=dbcsr_frobenius_norm(matrix_tmp1) + ! IF (unit_nr>0) THEN + ! WRITE(unit_nr,*) "Error for (inv(SIG)*SIG-I)",& + ! frob_matrix/frob_matrix_base + ! ENDIF + ! CALL dbcsr_release(matrix_tmp1) + !ENDIF ! init matrices necessary for optimization of truncated virts ! init blocked gradient before setting K to zero @@ -3369,6 +3606,15 @@ CONTAINS template=almo_scf_env%matrix_k_blk(ispin)) CALL dbcsr_set(prev_grad, 0.0_dp) + !CALL dbcsr_init(sigma_oo_guess) + !CALL dbcsr_create(sigma_oo_guess,& + ! template=almo_scf_env%matrix_sigma(ispin),& + ! matrix_type=dbcsr_type_no_symmetry) + !CALL dbcsr_set(sigma_oo_guess,0.0_dp) + !CALL dbcsr_add_on_diag(sigma_oo_guess,1.0_dp) + !CALL dbcsr_filter(sigma_oo_guess,almo_scf_env%eps_filter) + !CALL dbcsr_print(sigma_oo_guess) + END IF ! done constructing discarded virtuals ! init variables @@ -3406,6 +3652,9 @@ CONTAINS END IF ! decompose the overlap matrix of the current retained orbitals + !IF (unit_nr>0) THEN + ! WRITE(unit_nr,*) "decompose the active VV overlap matrix" + !ENDIF CALL get_overlap(bra=almo_scf_env%matrix_v(ispin), & ket=almo_scf_env%matrix_v(ispin), & overlap=almo_scf_env%matrix_sigma_vv(ispin), & @@ -3478,6 +3727,8 @@ CONTAINS CALL matrix_sqrt_Newton_Schulz(sigma_vv_sqrt, & sigma_vv_sqrt_inv, & almo_scf_env%matrix_sigma_vv(ispin), & + !matrix_sqrt_inv_guess=sigma_vv_sqrt_inv_guess,& + !matrix_sqrt_guess=sigma_vv_sqrt_guess,& threshold=almo_scf_env%eps_filter, & order=almo_scf_env%order_lanczos, & eps_lanczos=almo_scf_env%eps_lanczos, & @@ -3577,6 +3828,9 @@ CONTAINS +1.0_dp, +1.0_dp) ! calculate current occupied overlap + !IF (unit_nr>0) THEN + ! WRITE(unit_nr,*) "Inverting current occ overlap matrix" + !ENDIF CALL get_overlap(bra=t_curr, & ket=t_curr, & overlap=sigma_oo_curr, & @@ -3593,6 +3847,7 @@ CONTAINS sigma_oo_curr, & threshold=almo_scf_env%eps_filter, & use_inv_as_guess=.TRUE.) + !CALL dbcsr_copy(sigma_oo_guess,sigma_oo_curr_inv) END IF IF (safe_mode) THEN CALL dbcsr_create(matrix_tmp1, template=sigma_oo_curr, & @@ -3604,6 +3859,8 @@ CONTAINS frob_matrix_base = dbcsr_frobenius_norm(matrix_tmp1) CALL dbcsr_add_on_diag(matrix_tmp1, -1.0_dp) frob_matrix = dbcsr_frobenius_norm(matrix_tmp1) + !CALL dbcsr_filter(matrix_tmp1,almo_scf_env%eps_filter) + !CALL dbcsr_print(matrix_tmp1) IF (unit_nr > 0) THEN WRITE (unit_nr, *) "Error for (SIG*inv(SIG)-I)", & frob_matrix/frob_matrix_base, frob_matrix_base @@ -3620,6 +3877,8 @@ CONTAINS frob_matrix_base = dbcsr_frobenius_norm(matrix_tmp1) CALL dbcsr_add_on_diag(matrix_tmp1, -1.0_dp) frob_matrix = dbcsr_frobenius_norm(matrix_tmp1) + !CALL dbcsr_filter(matrix_tmp1,almo_scf_env%eps_filter) + !CALL dbcsr_print(matrix_tmp1) IF (unit_nr > 0) THEN WRITE (unit_nr, *) "Error for (inv(SIG)*SIG-I)", & frob_matrix/frob_matrix_base, frob_matrix_base @@ -3682,6 +3941,7 @@ CONTAINS tmp1_n_vr, & 0.0_dp, grad, & retain_sparsity=.TRUE.) + !filter_eps=almo_scf_env%eps_filter,& ! keep tmp2_n_o for the next step ! keep tmp4_o_vr for the preconditioner @@ -3731,6 +3991,21 @@ CONTAINS IF (unit_nr > 0) THEN WRITE (unit_nr, *) "Computing preconditioner" END IF + !CALL opt_k_create_preconditioner(prec,& + ! almo_scf_env%matrix_v_disc(ispin),& + ! almo_scf_env%matrix_ks_0deloc(ispin),& + ! almo_scf_env%matrix_x(ispin),& + ! tmp4_o_vr,& + ! almo_scf_env%matrix_s(1),& + ! grad,& + ! !almo_scf_env%matrix_v_disc_blk(ispin),& + ! vd_fixed,& + ! t_curr,& + ! k_vd_index_up,& + ! k_vr_index_down,& + ! tmp1_n_vr,& + ! spin_factor,& + ! almo_scf_env%eps_filter) CALL opt_k_create_preconditioner_blk(almo_scf_env, & almo_scf_env%matrix_v_disc(ispin), & tmp4_o_vr, & @@ -3746,6 +4021,7 @@ CONTAINS ! compute the new step CALL opt_k_apply_preconditioner_blk(almo_scf_env, & step, grad, ispin) + !CALL dbcsr_hadamard_product(prec,grad,step) CALL dbcsr_scale(step, -1.0_dp) ! check whether we need to reset conjugate directions @@ -3760,6 +4036,9 @@ CONTAINS ELSE ! check for the errors in the cg algorithm + !CALL dbcsr_hadamard_product(prec,prev_grad,tmp_k_blk) + !CALL dbcsr_dot(grad,tmp_k_blk,numer) + !CALL dbcsr_dot(prev_grad,tmp_k_blk,denom) CALL dbcsr_dot(grad, prev_minus_prec_grad, numer) CALL dbcsr_dot(prev_grad, prev_minus_prec_grad, denom) conjugacy_error = numer/denom @@ -3797,32 +4076,63 @@ CONTAINS CALL dbcsr_dot(tmp_k_blk, prev_step, denom) beta = -1.0_dp*numer/denom CASE (cg_fletcher_reeves) + !CALL dbcsr_hadamard_product(prec,prev_grad,tmp_k_blk) + !CALL dbcsr_dot(prev_grad,tmp_k_blk,denom) + !CALL dbcsr_hadamard_product(prec,grad,tmp_k_blk) + !CALL dbcsr_dot(grad,tmp_k_blk,numer) + !beta=numer/denom CALL dbcsr_dot(grad, step, numer) CALL dbcsr_dot(prev_grad, prev_minus_prec_grad, denom) beta = numer/denom CASE (cg_polak_ribiere) + !CALL dbcsr_hadamard_product(prec,prev_grad,tmp_k_blk) + !CALL dbcsr_dot(prev_grad,tmp_k_blk,denom) + !CALL dbcsr_add(prev_grad,grad,-1.0_dp,1.0_dp) + !CALL dbcsr_hadamard_product(prec,prev_grad,tmp_k_blk) + !CALL dbcsr_dot(tmp_k_blk,grad,numer) CALL dbcsr_dot(prev_grad, prev_minus_prec_grad, denom) CALL dbcsr_copy(tmp_k_blk, grad) CALL dbcsr_add(tmp_k_blk, prev_grad, 1.0_dp, -1.0_dp) CALL dbcsr_dot(tmp_k_blk, step, numer) beta = numer/denom CASE (cg_fletcher) + !CALL dbcsr_hadamard_product(prec,grad,tmp_k_blk) + !CALL dbcsr_dot(grad,tmp_k_blk,numer) + !CALL dbcsr_dot(prev_grad,prev_step,denom) + !beta=-1.0_dp*numer/denom CALL dbcsr_dot(grad, step, numer) CALL dbcsr_dot(prev_grad, prev_step, denom) beta = numer/denom CASE (cg_liu_storey) CALL dbcsr_dot(prev_grad, prev_step, denom) + !CALL dbcsr_add(prev_grad,grad,-1.0_dp,1.0_dp) + !CALL dbcsr_hadamard_product(prec,prev_grad,tmp_k_blk) + !CALL dbcsr_dot(tmp_k_blk,grad,numer) CALL dbcsr_copy(tmp_k_blk, grad) CALL dbcsr_add(tmp_k_blk, prev_grad, 1.0_dp, -1.0_dp) CALL dbcsr_dot(tmp_k_blk, step, numer) beta = numer/denom CASE (cg_dai_yuan) + !CALL dbcsr_hadamard_product(prec,grad,tmp_k_blk) + !CALL dbcsr_dot(grad,tmp_k_blk,numer) + !CALL dbcsr_add(prev_grad,grad,-1.0_dp,1.0_dp) + !CALL dbcsr_dot(prev_grad,prev_step,denom) + !beta=numer/denom CALL dbcsr_dot(grad, step, numer) CALL dbcsr_copy(tmp_k_blk, grad) CALL dbcsr_add(tmp_k_blk, prev_grad, 1.0_dp, -1.0_dp) CALL dbcsr_dot(tmp_k_blk, prev_step, denom) beta = -1.0_dp*numer/denom CASE (cg_hager_zhang) + !CALL dbcsr_add(prev_grad,grad,-1.0_dp,1.0_dp) + !CALL dbcsr_dot(prev_grad,prev_step,denom) + !CALL dbcsr_hadamard_product(prec,prev_grad,tmp_k_blk) + !CALL dbcsr_dot(tmp_k_blk,prev_grad,numer) + !kappa=2.0_dp*numer/denom + !CALL dbcsr_dot(tmp_k_blk,grad,numer) + !tau=numer/denom + !CALL dbcsr_dot(prev_step,grad,numer) + !beta=tau-kappa*numer/denom CALL dbcsr_copy(tmp_k_blk, grad) CALL dbcsr_add(tmp_k_blk, prev_grad, 1.0_dp, -1.0_dp) CALL dbcsr_dot(tmp_k_blk, prev_step, denom) @@ -3854,6 +4164,7 @@ CONTAINS IF (reset_conjugator) THEN beta = 0.0_dp + !reset_step_size=.TRUE. IF (unit_nr > 0) THEN WRITE (unit_nr, *) "(Re)-setting conjugator to zero" @@ -3898,7 +4209,7 @@ CONTAINS ABS(gfun0), & " is smaller than the threshold", num_threshold END IF - CPABORT("Unable to continue with low numerical accuracy") + CPABORT("") END IF IF (ABS(gfun0) < num_threshold) THEN IF (unit_nr > 0) THEN @@ -3906,7 +4217,7 @@ CONTAINS ABS(gfun0), & " is smaller than the threshold", num_threshold END IF - CPABORT("Unable to continue with low numerical accuracy") + CPABORT("") END IF use_quadratic_approximation = .TRUE. @@ -4079,11 +4390,13 @@ CONTAINS "K iter CG", iteration, step_size, & energy_correction(ispin), delta_obj_function, grad_norm, & gfun0, line_search_error, beta, conjugacy_error, t2a - t1a + !(flop1+flop2)/(1.0E6_dp*(t2-t1)) ELSE WRITE (unit_nr, '(T6,A,1X,I3,1X,E12.3,F16.10,F16.10,E12.3,E12.3,E12.3,F8.3,F8.3,F10.3)') & "K iter LS", iteration, step_size, & energy_correction(ispin), delta_obj_function, grad_norm, & gfun1, line_search_error, beta, conjugacy_error, t2a - t1a + !(flop1+flop2)/(1.0E6_dp*(t2-t1)) END IF END IF CALL m_flush(unit_nr) @@ -4240,6 +4553,7 @@ CONTAINS IF (almo_scf_env%deloc_truncate_virt /= virt_full) THEN CALL dbcsr_release(k_vr_index_down) CALL dbcsr_release(k_vd_index_down) + !CALL dbcsr_release(k_vd_index_up) CALL dbcsr_release(matrix_k_central) CALL dbcsr_release(vr_fixed) CALL dbcsr_release(vd_fixed) @@ -4364,6 +4678,8 @@ CONTAINS ! just get the energy correction CALL ct_step_env_get(ct_step_env, & energy_correction=energy_correction(ispin)) + !copy_da_energy_matrix=matrix_eda(ispin),& + !copy_da_charge_matrix=matrix_cta(ispin),& CALL ct_step_env_clean(ct_step_env) @@ -4384,6 +4700,18 @@ CONTAINS END IF energy_correction_final = energy_correction_final + energy_correction(ispin) + !!! print out the results of decomposition analysis + !!IF (unit_nr>0) THEN + !! WRITE(unit_nr,*) + !! WRITE(unit_nr,'(T2,A)') "ENERGY DECOMPOSITION" + !!ENDIF + !!CALL print_block_sum(eda_matrix(ispin), unit_nr=6) + !!IF (unit_nr>0) THEN + !! WRITE(unit_nr,*) + !! WRITE(unit_nr,'(T2,A)') "CHARGE DECOMPOSITION" + !!ENDIF + !!CALL print_block_sum(cta_matrix(ispin), unit_nr=6) + ! obtain density matrix from updated MOs ! RZK-later sigma and sigma_inv are lost here CALL almo_scf_t_to_proj(t=almo_scf_env%matrix_t(ispin), & @@ -4403,10 +4731,9 @@ CONTAINS para_env=almo_scf_env%para_env, & blacs_env=almo_scf_env%blacs_env) - IF (almo_scf_env%nspins == 1) THEN + IF (almo_scf_env%nspins == 1) & CALL dbcsr_scale(almo_scf_env%matrix_p(ispin), & spin_factor) - END IF END DO @@ -4452,6 +4779,17 @@ CONTAINS END IF + DO ispin = 1, nspin + ! RZK-warning the preconditioner is very important + ! IF (.FALSE.) THEN + ! CALL apply_matrix_preconditioner(almo_scf_env%matrix_ks(ispin),& + ! "forward",almo_scf_env%matrix_s_blk_sqrt(1),& + ! almo_scf_env%matrix_s_blk_sqrt_inv(1)) + ! ENDIF + !CALL dbcsr_filter(almo_scf_env%matrix_ks(ispin),& + ! almo_scf_env%eps_filter) + END DO + ALLOCATE (matrix_p_almo_scf_converged(nspin)) DO ispin = 1, nspin CALL dbcsr_create(matrix_p_almo_scf_converged(ispin), & @@ -4464,19 +4802,50 @@ CONTAINS DO ispin = 1, nspin nelectron_spin_real(1) = almo_scf_env%nelectrons_spin(ispin) - IF (almo_scf_env%nspins == 1) THEN + IF (almo_scf_env%nspins == 1) & nelectron_spin_real(1) = nelectron_spin_real(1)/2 - END IF local_mu(1) = SUM(almo_scf_env%mu_of_domain(:, ispin))/almo_scf_env%ndomains fake(1) = 123523 + ! RZK UPDATE! the update algorithm is removed because + ! RZK UPDATE! it requires updating core LS_SCF routines + ! RZK UPDATE! (the code exists in the CVS version) CPABORT("CVS only: density_matrix_sign has not been updated in SVN") + ! RZK UPDATE!CALL density_matrix_sign(almo_scf_env%matrix_p(ispin),& + ! RZK UPDATE! local_mu,& + ! RZK UPDATE! almo_scf_env%fixed_mu,& + ! RZK UPDATE! almo_scf_env%matrix_ks_0deloc(ispin),& + ! RZK UPDATE! almo_scf_env%matrix_s(1), & + ! RZK UPDATE! almo_scf_env%matrix_s_inv(1), & + ! RZK UPDATE! nelectron_spin_real,& + ! RZK UPDATE! almo_scf_env%eps_filter,& + ! RZK UPDATE! fake) + ! RZK UPDATE! + almo_scf_env%mu = local_mu(1) - IF (almo_scf_env%nspins == 1) THEN + !IF (almo_scf_env%has_s_preconditioner) THEN + ! CALL apply_matrix_preconditioner(& + ! almo_scf_env%matrix_p_blk(ispin),& + ! "forward",almo_scf_env%matrix_s_blk_sqrt(1),& + ! almo_scf_env%matrix_s_blk_sqrt_inv(1)) + !ENDIF + !CALL dbcsr_filter(almo_scf_env%matrix_p(ispin),& + ! almo_scf_env%eps_filter) + + IF (almo_scf_env%nspins == 1) & CALL dbcsr_scale(almo_scf_env%matrix_p(ispin), & spin_factor) - END IF + + !CALL dbcsr_dot(almo_scf_env%matrix_ks_0deloc(ispin),& + ! almo_scf_env%matrix_p(ispin),& + ! energy_correction(ispin)) + !IF (unit_nr>0) THEN + ! WRITE(unit_nr,*) + ! WRITE(unit_nr,'(T2,A,I6,F20.9)') "EFAKE",ispin,& + ! energy_correction(ispin) + ! WRITE(unit_nr,*) + !ENDIF CALL dbcsr_add(matrix_p_almo_scf_converged(ispin), & almo_scf_env%matrix_p(ispin), -1.0_dp, 1.0_dp) CALL dbcsr_dot(almo_scf_env%matrix_ks_0deloc(ispin), & @@ -4589,6 +4958,13 @@ CONTAINS tmp1_n_vr, tmp2_n_vr, tmp_n_vd, & tmp_vd_vd_blk, tmp_vr_vr_blk +! init diag blocks outside +! init diag blocks otside +!INTEGER :: iblock_row, iblock_col,& +! nblkrows_tot, nblkcols_tot +!REAL(KIND=dp), DIMENSION(:, :), POINTER :: p_new_block +!INTEGER :: mynode, hold, row, col + CALL timeset(routineN, handle) ! initialize a matrix to 1.0 @@ -4986,6 +5362,562 @@ CONTAINS END SUBROUTINE opt_k_apply_preconditioner_blk +!! ************************************************************************************************** +!!> \brief Reduce the number of virtual orbitals by rotating them within +!!> a domain. The rotation is such that minimizes the frobenius norm of +!!> the Fov domain-blocks of the discarded virtuals +!!> \par History +!!> 2011.08 created [Rustam Z Khaliullin] +!!> \author Rustam Z Khaliullin +!! ************************************************************************************************** +! SUBROUTINE truncate_subspace_v_blk(qs_env,almo_scf_env) +! +! TYPE(qs_environment_type), POINTER :: qs_env +! TYPE(almo_scf_env_type) :: almo_scf_env +! +! CHARACTER(len=*), PARAMETER :: routineN = 'truncate_subspace_v_blk', & +! routineP = moduleN//':'//routineN +! +! INTEGER :: handle, ispin, iblock_row, & +! iblock_col, iblock_row_size, & +! iblock_col_size, retained_v, & +! iteration, line_search_step, & +! unit_nr, line_search_step_last +! REAL(KIND=dp) :: t1, obj_function, grad_norm,& +! c0, b0, a0, obj_function_new,& +! t2, alpha, ff1, ff2, step1,& +! step2,& +! frob_matrix_base,& +! frob_matrix +! LOGICAL :: safe_mode, converged, & +! prepare_to_exit, failure +! TYPE(cp_logger_type), POINTER :: logger +! TYPE(dbcsr_type) :: Fon, Fov, Fov_filtered, & +! temp1_oo, temp2_oo, Fov_original, & +! temp0_ov, U_blk_tot, U_blk, & +! grad_blk, step_blk, matrix_filter, & +! v_full_new,v_full_tmp,& +! matrix_sigma_vv_full,& +! matrix_sigma_vv_full_sqrt,& +! matrix_sigma_vv_full_sqrt_inv,& +! matrix_tmp1,& +! matrix_tmp2 +! +! REAL(kind=dp), DIMENSION(:, :), POINTER :: data_p, p_new_block +! TYPE(dbcsr_iterator_type) :: iter +! +! +!REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: eigenvalues, WORK +!REAL(kind=dp), DIMENSION(:,:), ALLOCATABLE :: data_copy, left_vectors, right_vectors +!INTEGER :: LWORK, INFO +!TYPE(dbcsr_type) :: temp_u_v_full_blk +! +! CALL timeset(routineN,handle) +! +! safe_mode=.TRUE. +! +! ! get a useful output_unit +! logger => cp_get_default_logger() +! IF (logger%para_env%is_source()) THEN +! unit_nr=cp_logger_get_default_unit_nr(logger,local=.TRUE.) +! ELSE +! unit_nr=-1 +! ENDIF +! +! DO ispin=1,almo_scf_env%nspins +! +! t1 = m_walltime() +! +! !!!!!!!!!!!!!!!!! +! ! 0. Orthogonalize virtuals +! ! Unfortunately, we have to do it in the FULL V subspace :( +! +! CALL dbcsr_init(v_full_new) +! CALL dbcsr_create(v_full_new,& +! template=almo_scf_env%matrix_v_full_blk(ispin),& +! matrix_type=dbcsr_type_no_symmetry) +! +! ! project the occupied subspace out +! CALL almo_scf_p_out_from_v(almo_scf_env%matrix_v_full_blk(ispin),& +! v_full_new,almo_scf_env%matrix_ov_full(ispin),& +! ispin,almo_scf_env) +! +! ! init overlap and its functions +! CALL dbcsr_init(matrix_sigma_vv_full) +! CALL dbcsr_init(matrix_sigma_vv_full_sqrt) +! CALL dbcsr_init(matrix_sigma_vv_full_sqrt_inv) +! CALL dbcsr_create(matrix_sigma_vv_full,& +! template=almo_scf_env%matrix_vv_full_blk(ispin),& +! matrix_type=dbcsr_type_no_symmetry) +! CALL dbcsr_create(matrix_sigma_vv_full_sqrt,& +! template=almo_scf_env%matrix_vv_full_blk(ispin),& +! matrix_type=dbcsr_type_no_symmetry) +! CALL dbcsr_create(matrix_sigma_vv_full_sqrt_inv,& +! template=almo_scf_env%matrix_vv_full_blk(ispin),& +! matrix_type=dbcsr_type_no_symmetry) +! +! ! construct VV overlap +! CALL almo_scf_mo_to_sigma(v_full_new,& +! matrix_sigma_vv_full,& +! almo_scf_env%matrix_s(1),& +! almo_scf_env%eps_filter) +! +! IF (unit_nr>0) THEN +! WRITE(unit_nr,*) "sqrt and inv(sqrt) of the FULL virtual MO overlap" +! ENDIF +! +! ! construct orthogonalization matrices +! CALL matrix_sqrt_Newton_Schulz(matrix_sigma_vv_full_sqrt,& +! matrix_sigma_vv_full_sqrt_inv,& +! matrix_sigma_vv_full,& +! threshold=almo_scf_env%eps_filter,& +! order=almo_scf_env%order_lanczos,& +! eps_lanczos=almo_scf_env%eps_lanczos,& +! max_iter_lanczos=almo_scf_env%max_iter_lanczos) +! IF (safe_mode) THEN +! CALL dbcsr_init(matrix_tmp1) +! CALL dbcsr_create(matrix_tmp1,template=matrix_sigma_vv_full,& +! matrix_type=dbcsr_type_no_symmetry) +! CALL dbcsr_init(matrix_tmp2) +! CALL dbcsr_create(matrix_tmp2,template=matrix_sigma_vv_full,& +! matrix_type=dbcsr_type_no_symmetry) +! +! CALL dbcsr_multiply("N","N",1.0_dp,matrix_sigma_vv_full_sqrt_inv,& +! matrix_sigma_vv_full,& +! 0.0_dp,matrix_tmp1,filter_eps=almo_scf_env%eps_filter) +! CALL dbcsr_multiply("N","N",1.0_dp,matrix_tmp1,& +! matrix_sigma_vv_full_sqrt_inv,& +! 0.0_dp,matrix_tmp2,filter_eps=almo_scf_env%eps_filter) +! +! frob_matrix_base=dbcsr_frobenius_norm(matrix_tmp2) +! CALL dbcsr_add_on_diag(matrix_tmp2,-1.0_dp) +! frob_matrix=dbcsr_frobenius_norm(matrix_tmp2) +! IF (unit_nr>0) THEN +! WRITE(unit_nr,*) "Error for (inv(sqrt(SIGVV))*SIGVV*inv(sqrt(SIGVV))-I)",frob_matrix/frob_matrix_base +! ENDIF +! +! CALL dbcsr_release(matrix_tmp1) +! CALL dbcsr_release(matrix_tmp2) +! ENDIF +! +! ! discard unnecessary overlap functions +! CALL dbcsr_release(matrix_sigma_vv_full) +! CALL dbcsr_release(matrix_sigma_vv_full_sqrt) +! +!! this can be re-written because we have (1-P)|v> +! +! !!!!!!!!!!!!!!!!!!! +! ! 1. Compute F_ov +! CALL dbcsr_init(Fon) +! CALL dbcsr_create(Fon,& +! template=almo_scf_env%matrix_v_full_blk(ispin)) +! CALL dbcsr_init(Fov) +! CALL dbcsr_create(Fov,& +! template=almo_scf_env%matrix_ov_full(ispin)) +! CALL dbcsr_init(Fov_filtered) +! CALL dbcsr_create(Fov_filtered,& +! template=almo_scf_env%matrix_ov_full(ispin)) +! CALL dbcsr_init(temp1_oo) +! CALL dbcsr_create(temp1_oo,& +! template=almo_scf_env%matrix_sigma(ispin),& +! !matrix_type=dbcsr_type_no_symmetry) +! CALL dbcsr_init(temp2_oo) +! CALL dbcsr_create(temp2_oo,& +! template=almo_scf_env%matrix_sigma(ispin),& +! matrix_type=dbcsr_type_no_symmetry) +! +! CALL dbcsr_multiply("T","N",1.0_dp,almo_scf_env%matrix_t_blk(ispin),& +! almo_scf_env%matrix_ks_0deloc(ispin),& +! 0.0_dp,Fon,filter_eps=almo_scf_env%eps_filter) +! +! CALL dbcsr_multiply("N","N",1.0_dp,Fon,& +! almo_scf_env%matrix_v_full_blk(ispin),& +! 0.0_dp,Fov,filter_eps=almo_scf_env%eps_filter) +! +! CALL dbcsr_multiply("N","N",1.0_dp,Fon,& +! almo_scf_env%matrix_t_blk(ispin),& +! 0.0_dp,temp1_oo,filter_eps=almo_scf_env%eps_filter) +! +! CALL dbcsr_multiply("N","N",1.0_dp,temp1_oo,& +! almo_scf_env%matrix_sigma_inv(ispin),& +! 0.0_dp,temp2_oo,filter_eps=almo_scf_env%eps_filter) +! CALL dbcsr_release(temp1_oo) +! +! CALL dbcsr_multiply("T","N",1.0_dp,almo_scf_env%matrix_t_blk(ispin),& +! almo_scf_env%matrix_s(1),& +! 0.0_dp,Fon,filter_eps=almo_scf_env%eps_filter) +! +! CALL dbcsr_multiply("N","N",1.0_dp,Fon,& +! almo_scf_env%matrix_v_full_blk(ispin),& +! 0.0_dp,Fov_filtered,filter_eps=almo_scf_env%eps_filter) +! CALL dbcsr_release(Fon) +! +! CALL dbcsr_multiply("N","N",-1.0_dp,temp2_oo,& +! Fov_filtered,& +! 1.0_dp,Fov,filter_eps=almo_scf_env%eps_filter) +! CALL dbcsr_release(temp2_oo) +! +! CALL dbcsr_multiply("N","N",1.0_dp,almo_scf_env%matrix_sigma_inv(ispin),& +! Fov,0.0_dp,Fov_filtered,filter_eps=almo_scf_env%eps_filter) +! +! CALL dbcsr_multiply("N","N",1.0_dp,Fov_filtered,& +! matrix_sigma_vv_full_sqrt_inv,& +! 0.0_dp,Fov,filter_eps=almo_scf_env%eps_filter) +! !CALL dbcsr_copy(Fov,Fov_filtered) +!CALL dbcsr_print(Fov) +! +! IF (safe_mode) THEN +! CALL dbcsr_init(Fov_original) +! CALL dbcsr_create(Fov_original,template=Fov) +! CALL dbcsr_copy(Fov_original,Fov) +! ENDIF +! +!!! remove diagonal blocks +!!CALL dbcsr_iterator_start(iter,Fov) +!!DO WHILE (dbcsr_iterator_blocks_left(iter)) +!! +!! CALL dbcsr_iterator_next_block(iter,iblock_row,iblock_col,data_p,& +!! row_size=iblock_row_size,col_size=iblock_col_size) +!! +!! IF (iblock_row.eq.iblock_col) data_p(:,:)=0.0_dp +!! +!!ENDDO +!!CALL dbcsr_iterator_stop(iter) +!!CALL dbcsr_finalize(Fov) +! +!!! perform svd of blocks +!!!!! THIS ROUTINE WORKS ONLY ON ONE CPU AND ONLY FOR 2 MOLECULES !!! +!!CALL dbcsr_init(temp_u_v_full_blk) +!!CALL dbcsr_create(temp_u_v_full_blk,& +!! template=almo_scf_env%matrix_vv_full_blk(ispin),& +!! matrix_type=dbcsr_type_no_symmetry) +!! +!!CALL dbcsr_work_create(temp_u_v_full_blk,& +!! work_mutable=.TRUE.) +!!CALL dbcsr_iterator_start(iter,Fov) +!!DO WHILE (dbcsr_iterator_blocks_left(iter)) +!! +!! CALL dbcsr_iterator_next_block(iter,iblock_row,iblock_col,data_p,& +!! row_size=iblock_row_size,col_size=iblock_col_size) +!! +!! IF (iblock_row.ne.iblock_col) THEN +!! +!! ! Prepare data +!! allocate(eigenvalues(min(iblock_row_size,iblock_col_size))) +!! allocate(data_copy(iblock_row_size,iblock_col_size)) +!! allocate(left_vectors(iblock_row_size,iblock_row_size)) +!! allocate(right_vectors(iblock_col_size,iblock_col_size)) +!! data_copy(:,:)=data_p(:,:) +!! +!! ! Query the optimal workspace for dgesvd +!! LWORK = -1 +!! allocate(WORK(MAX(1,LWORK))) +!! CALL DGESVD('N','A',iblock_row_size,iblock_col_size,data_copy,& +!! iblock_row_size,eigenvalues,left_vectors,iblock_row_size,& +!! right_vectors,iblock_col_size,WORK,LWORK,INFO) +!! LWORK = INT(WORK( 1 )) +!! deallocate(WORK) +!! +!! ! Allocate the workspace and perform svd +!! allocate(WORK(MAX(1,LWORK))) +!! CALL DGESVD('N','A',iblock_row_size,iblock_col_size,data_copy,& +!! iblock_row_size,eigenvalues,left_vectors,iblock_row_size,& +!! right_vectors,iblock_col_size,WORK,LWORK,INFO) +!! deallocate(WORK) +!! IF( INFO/=0 ) THEN +!! CPABORT("DGESVD failed") +!! END IF +!! +!! ! copy right singular vectors into a unitary matrix +!! CALL dbcsr_put_block(temp_u_v_full_blk,iblock_col,iblock_col,right_vectors) +!! +!! deallocate(eigenvalues) +!! deallocate(data_copy) +!! deallocate(left_vectors) +!! deallocate(right_vectors) +!! +!! ENDIF +!!ENDDO +!!CALL dbcsr_iterator_stop(iter) +!!CALL dbcsr_finalize(temp_u_v_full_blk) +!!!CALL dbcsr_print(temp_u_v_full_blk) +!!CALL dbcsr_multiply("N","T",1.0_dp,Fov,temp_u_v_full_blk,& +!! 0.0_dp,Fov_filtered,filter_eps=almo_scf_env%eps_filter) +!! +!!CALL dbcsr_copy(Fov,Fov_filtered) +!!CALL dbcsr_print(Fov) +! +! !!!!!!!!!!!!!!!!!!! +! ! 2. Initialize variables +! +! ! temp space +! CALL dbcsr_init(temp0_ov) +! CALL dbcsr_create(temp0_ov,& +! template=almo_scf_env%matrix_ov_full(ispin)) +! +! ! current unitary matrix +! CALL dbcsr_init(U_blk) +! CALL dbcsr_create(U_blk,& +! template=almo_scf_env%matrix_vv_full_blk(ispin),& +! matrix_type=dbcsr_type_no_symmetry) +! +! ! unitary matrix accumulator +! CALL dbcsr_init(U_blk_tot) +! CALL dbcsr_create(U_blk_tot,& +! template=almo_scf_env%matrix_vv_full_blk(ispin),& +! matrix_type=dbcsr_type_no_symmetry) +! CALL dbcsr_add_on_diag(U_blk_tot,1.0_dp) +! +!!CALL dbcsr_add_on_diag(U_blk,1.0_dp) +!!CALL dbcsr_multiply("N","T",1.0_dp,U_blk,temp_u_v_full_blk,& +!! 0.0_dp,U_blk_tot,filter_eps=almo_scf_env%eps_filter) +!! +!!CALL dbcsr_release(temp_u_v_full_blk) +! +! ! init gradient +! CALL dbcsr_init(grad_blk) +! CALL dbcsr_create(grad_blk,& +! template=almo_scf_env%matrix_vv_full_blk(ispin),& +! matrix_type=dbcsr_type_no_symmetry) +! +! ! init step matrix +! CALL dbcsr_init(step_blk) +! CALL dbcsr_create(step_blk,& +! template=almo_scf_env%matrix_vv_full_blk(ispin),& +! matrix_type=dbcsr_type_no_symmetry) +! +! ! "retain discarded" filter (0.0 - retain, 1.0 - discard) +! CALL dbcsr_init(matrix_filter) +! CALL dbcsr_create(matrix_filter,& +! template=almo_scf_env%matrix_ov_full(ispin)) +! ! copy Fov into the filter matrix temporarily +! ! so we know which blocks contain significant elements +! CALL dbcsr_copy(matrix_filter,Fov) +! +! ! fill out filter elements block-by-block +! CALL dbcsr_iterator_start(iter,matrix_filter) +! DO WHILE (dbcsr_iterator_blocks_left(iter)) +! +! CALL dbcsr_iterator_next_block(iter,iblock_row,iblock_col,data_p,& +! row_size=iblock_row_size,col_size=iblock_col_size) +! +! retained_v=almo_scf_env%nvirt_of_domain(iblock_col,ispin) +! +! data_p(:,1:retained_v)=0.0_dp +! data_p(:,(retained_v+1):iblock_col_size)=1.0_dp +! +! ENDDO +! CALL dbcsr_iterator_stop(iter) +! CALL dbcsr_finalize(matrix_filter) +! +! ! apply the filter +! CALL dbcsr_hadamard_product(Fov,matrix_filter,Fov_filtered) +! +! !!!!!!!!!!!!!!!!!!!!! +! ! 3. start iterative minimization of the elements to be discarded +! iteration=0 +! converged=.FALSE. +! prepare_to_exit=.FALSE. +! DO +! +! iteration=iteration+1 +! +! !!!!!!!!!!!!!!!!!!!!!!!!! +! ! 4. compute the gradient +! CALL dbcsr_set(grad_blk,0.0_dp) +! ! create the diagonal blocks only +! CALL dbcsr_add_on_diag(grad_blk,1.0_dp) +! +! CALL dbcsr_multiply("T","N",2.0_dp,Fov_filtered,Fov,& +! 0.0_dp,grad_blk,retain_sparsity=.TRUE.,& +! filter_eps=almo_scf_env%eps_filter) +! CALL dbcsr_multiply("T","N",-2.0_dp,Fov,Fov_filtered,& +! 1.0_dp,grad_blk,retain_sparsity=.TRUE.,& +! filter_eps=almo_scf_env%eps_filter) +! +! !!!!!!!!!!!!!!!!!!!!!!! +! ! 5. check convergence +! obj_function = 0.5_dp*(dbcsr_frobenius_norm(Fov_filtered))**2 +! grad_norm = dbcsr_frobenius_norm(grad_blk) +! converged=(grad_norm.lt.almo_scf_env%truncate_v_eps_convergence) +! IF (converged.OR.(iteration.ge.almo_scf_env%truncate_v_max_iter)) THEN +! prepare_to_exit=.TRUE. +! ENDIF +! +! IF (.NOT.prepare_to_exit) THEN +! +! !!!!!!!!!!!!!!!!!!!!!!! +! ! 6. perform steps in the direction of the gradient +! ! a. first, perform a trial step to "see" the parameters +! ! of the parabola along the gradient: +! ! a0 * x^2 + b0 * x + c0 +! ! b. then perform the step to the bottom of the parabola +! +! ! get c0 +! c0 = obj_function +! ! get b0 <= d_f/d_alpha along grad +! !!!CALL dbcsr_multiply("N","N",4.0_dp,Fov,grad_blk,& +! !!! 0.0_dp,temp0_ov,& +! !!! filter_eps=almo_scf_env%eps_filter) +! !!!CALL dbcsr_dot(Fov_filtered,temp0_ov,b0) +! +! alpha=almo_scf_env%truncate_v_trial_step_size +! +! line_search_step_last=3 +! DO line_search_step=1,line_search_step_last +! CALL dbcsr_copy(step_blk,grad_blk) +! CALL dbcsr_scale(step_blk,-1.0_dp*alpha) +! CALL generator_to_unitary(step_blk,U_blk,& +! almo_scf_env%eps_filter) +! CALL dbcsr_multiply("N","N",1.0_dp,Fov,U_blk,0.0_dp,temp0_ov,& +! filter_eps=almo_scf_env%eps_filter) +! CALL dbcsr_hadamard_product(temp0_ov,matrix_filter,& +! Fov_filtered) +! +! obj_function_new = 0.5_dp*(dbcsr_frobenius_norm(Fov_filtered))**2 +! IF (line_search_step.eq.1) THEN +! ff1 = obj_function_new +! step1 = alpha +! ELSE IF (line_search_step.eq.2) THEN +! ff2 = obj_function_new +! step2 = alpha +! ENDIF +! +! IF (unit_nr>0.AND.(line_search_step.ne.line_search_step_last)) THEN +! WRITE(unit_nr,'(T6,A,1X,I3,1X,F10.3,E12.3,E12.3,E12.3)') & +! "JOINT_SVD_lin",& +! iteration,& +! alpha,& +! obj_function,& +! obj_function_new,& +! obj_function_new-obj_function +! ENDIF +! +! IF (line_search_step.eq.1) THEN +! alpha=2.0_dp*alpha +! ENDIF +! IF (line_search_step.eq.2) THEN +! a0 = ((ff1-c0)/step1 - (ff2-c0)/step2) / (step1 - step2) +! b0 = (ff1-c0)/step1 - a0*step1 +! ! step size in to the bottom of "the parabola" +! alpha=-b0/(2.0_dp*a0) +! ! update the default step size +! almo_scf_env%truncate_v_trial_step_size=alpha +! ENDIF +! !!!IF (line_search_step.eq.1) THEN +! !!! a0 = (obj_function_new - b0 * alpha - c0) / (alpha*alpha) +! !!! ! step size in to the bottom of "the parabola" +! !!! alpha=-b0/(2.0_dp*a0) +! !!! !IF (alpha.gt.10.0_dp) alpha=10.0_dp +! !!!ENDIF +! +! ENDDO +! +! ! update Fov and U_blk_tot (use grad_blk as tmp storage) +! CALL dbcsr_copy(Fov,temp0_ov) +! CALL dbcsr_multiply("N","N",1.0_dp,U_blk_tot,U_blk,& +! 0.0_dp,grad_blk,& +! filter_eps=almo_scf_env%eps_filter) +! CALL dbcsr_copy(U_blk_tot,grad_blk) +! +! ENDIF +! +! t2 = m_walltime() +! +! IF (unit_nr>0) THEN +! WRITE(unit_nr,'(T6,A,1X,I3,1X,F10.3,E12.3,E12.3,E12.3,E12.3,F10.3)') & +! "JOINT_SVD_itr",& +! iteration,& +! alpha,& +! obj_function,& +! obj_function_new,& +! obj_function_new-obj_function,& +! grad_norm,& +! t2-t1 +! !(flop1+flop2)/(1.0E6_dp*(t2-t1)) +! CALL m_flush(unit_nr) +! ENDIF +! +! t1 = m_walltime() +! +! IF (prepare_to_exit) EXIT +! +! ENDDO ! stop iterations +! +! IF (safe_mode) THEN +! CALL dbcsr_multiply("N","N",1.0_dp,Fov_original,& +! U_blk_tot,0.0_dp,temp0_ov,& +! filter_eps=almo_scf_env%eps_filter) +!CALL dbcsr_print(temp0_ov) +! CALL dbcsr_hadamard_product(temp0_ov,matrix_filter,& +! Fov_filtered) +! obj_function_new = 0.5_dp*(dbcsr_frobenius_norm(Fov_filtered))**2 +! +! IF (unit_nr>0) THEN +! WRITE(unit_nr,'(T6,A,1X,E12.3)') & +! "SANITY CHECK:",& +! obj_function_new +! CALL m_flush(unit_nr) +! ENDIF +! +! CALL dbcsr_release(Fov_original) +! ENDIF +! +! CALL dbcsr_release(temp0_ov) +! CALL dbcsr_release(U_blk) +! CALL dbcsr_release(grad_blk) +! CALL dbcsr_release(step_blk) +! CALL dbcsr_release(matrix_filter) +! CALL dbcsr_release(Fov) +! CALL dbcsr_release(Fov_filtered) +! +! ! compute rotated virtual orbitals +! CALL dbcsr_init(v_full_tmp) +! CALL dbcsr_create(v_full_tmp,& +! template=almo_scf_env%matrix_v_full_blk(ispin),& +! matrix_type=dbcsr_type_no_symmetry) +! CALL dbcsr_multiply("N","N",1.0_dp,& +! v_full_new,& +! matrix_sigma_vv_full_sqrt_inv,0.0_dp,v_full_tmp,& +! filter_eps=almo_scf_env%eps_filter) +! CALL dbcsr_multiply("N","N",1.0_dp,& +! v_full_tmp,& +! U_blk_tot,0.0_dp,v_full_new,& +! filter_eps=almo_scf_env%eps_filter) +! +! CALL dbcsr_release(matrix_sigma_vv_full_sqrt_inv) +! CALL dbcsr_release(v_full_tmp) +! CALL dbcsr_release(U_blk_tot) +! +!!!!! orthogonalized virtuals are not blocked +! ! copy new virtuals into the truncated matrix +! !CALL dbcsr_work_create(almo_scf_env%matrix_v_blk(ispin),& +! CALL dbcsr_work_create(almo_scf_env%matrix_v(ispin),& +! work_mutable=.TRUE.) +! CALL dbcsr_iterator_start(iter,v_full_new) +! DO WHILE (dbcsr_iterator_blocks_left(iter)) +! +! CALL dbcsr_iterator_next_block(iter,iblock_row,iblock_col,data_p,& +! row_size=iblock_row_size,col_size=iblock_col_size) +! +! retained_v=almo_scf_env%nvirt_of_domain(iblock_col,ispin) +! +! CALL dbcsr_put_block(almo_scf_env%matrix_v(ispin), iblock_row,iblock_col,data_p(:,1:retained_v)) +! CPASSERT(retained_v.gt.0) +! +! ENDDO ! iterator +! CALL dbcsr_iterator_stop(iter) +! !!CALL dbcsr_finalize(almo_scf_env%matrix_v_blk(ispin)) +! CALL dbcsr_finalize(almo_scf_env%matrix_v(ispin)) +! +! CALL dbcsr_release(v_full_new) +! +! ENDDO ! ispin +! +! CALL timestop(handle) +! +! END SUBROUTINE truncate_subspace_v_blk + ! ************************************************************************************************** !> \brief Compute the gradient wrt the main variable (e.g. Theta, X) !> \param m_grad_out ... @@ -5117,9 +6049,44 @@ CONTAINS template=m_t, & matrix_type=dbcsr_type_no_symmetry) + ! do d_E/d_T first + !IF (.NOT.PRESENT(m_FTsiginv)) THEN + ! CALL dbcsr_multiply("N","N",1.0_dp,& + ! m_ks,& + ! m_t,& + ! 0.0_dp,m_tmp_no_1,& + ! filter_eps=eps_filter) + ! CALL dbcsr_multiply("N","N",1.0_dp,& + ! m_tmp_no_1,& + ! m_siginv,& + ! 0.0_dp,m_FTsiginv,& + ! filter_eps=eps_filter) + !ENDIF + CALL dbcsr_copy(m_tmp_no_2, m_quench_t) CALL dbcsr_copy(m_tmp_no_2, m_FTsiginv, keep_sparsity=.TRUE.) + !IF (.NOT.PRESENT(m_siginvTFTsiginv)) THEN + ! CALL dbcsr_multiply("T","N",1.0_dp,& + ! m_t,& + ! m_FTsiginv,& + ! 0.0_dp,m_tmp_oo_1,& + ! filter_eps=eps_filter) + ! CALL dbcsr_multiply("N","N",1.0_dp,& + ! m_siginv,& + ! m_tmp_oo_1,& + ! 0.0_dp,m_siginvTFTsiginv,& + ! filter_eps=eps_filter) + !ENDIF + + !IF (.NOT.PRESENT(m_ST)) THEN + ! CALL dbcsr_multiply("N","N",1.0_dp,& + ! m_s,& + ! m_t,& + ! 0.0_dp,m_ST,& + ! filter_eps=eps_filter) + !ENDIF + CALL dbcsr_multiply("N", "N", -1.0_dp, & m_ST, & m_siginvTFTsiginv, & @@ -5167,12 +6134,15 @@ CONTAINS SELECT CASE (2) ! allows for selection of different spread functionals CASE (1) ! functional = -W_I * log( |z_I|^2 ) CPABORT("Localization function is not implemented") + !coeff = -(weights(idim0)/z2(ielem)) CASE (2) ! functional = W_I * ( 1 - |z_I|^2 ) coeff = -weights(idim0) CASE (3) ! functional = W_I * ( 1 - |z_I| ) CPABORT("Localization function is not implemented") + !coeff = -(weights(idim0)/(2.0_dp*z2(ielem))) END SELECT CALL dbcsr_add(temp2, temp1, 1.0_dp, coeff) + !CALL dbcsr_add(grad_loc, temp1, 1.0_dp, 1.0_dp) END DO ! end loop over idim0 CALL dbcsr_add(m_tmp_no_2, temp2, my_energy_coeff, my_localiz_coeff*4.0_dp) @@ -5180,6 +6150,13 @@ CONTAINS ! add penalty on the occupied volume: det(sigma) IF (penalty_occ_vol) THEN + !RZK-warning CALL dbcsr_multiply("N","N",& + !RZK-warning penalty_occ_vol_prefactor,& + !RZK-warning m_ST,& + !RZK-warning m_siginv,& + !RZK-warning 1.0_dp,m_tmp_no_2,& + !RZK-warning retain_sparsity=.TRUE.,& + !RZK-warning ) CALL dbcsr_copy(m_tmp_no_1, m_quench_t) CALL dbcsr_multiply("N", "N", & penalty_occ_vol_prefactor, & @@ -5190,6 +6167,7 @@ CONTAINS ! this norm does not contain the normalization factors penalty_occ_vol_g_norm = dbcsr_maxabs(m_tmp_no_1) energy_g_norm = dbcsr_maxabs(m_tmp_no_2) + !WRITE (*, "(A30,2F20.10)") "Energy/penalty g norms (no norm): ", energy_g_norm, penalty_occ_vol_g_norm CALL dbcsr_add(m_tmp_no_2, m_tmp_no_1, 1.0_dp, 1.0_dp) END IF @@ -5203,6 +6181,17 @@ CONTAINS ! This is because tr(T).G_Energy = 0 and ! tr(T).G_Penalty = c0*I + !! faster way to take the norm into account (tested for vol penalty olny) + !!CALL dbcsr_copy(m_tmp_no_1, m_quench_t) + !!CALL dbcsr_copy(m_tmp_no_1, m_ST, keep_sparsity=.TRUE.) + !!CALL dbcsr_add(m_tmp_no_2, m_tmp_no_1, 1.0_dp, -penalty_occ_vol_prefactor) + !!CALL dbcsr_copy(m_tmp_no_1, m_quench_t) + !!CALL dbcsr_multiply("N", "N", 1.0_dp, & + !! m_tmp_no_2, & + !! m_sig_sqrti_ii, & + !! 0.0_dp, m_tmp_no_1, & + !! retain_sparsity=.TRUE.) + ! slower way of taking the norm into account CALL dbcsr_copy(m_tmp_no_1, m_quench_t) CALL dbcsr_multiply("N", "N", 1.0_dp, & @@ -5277,6 +6266,34 @@ CONTAINS CALL dbcsr_copy(m_tmp_no_1, m_grad_out) END IF + !! check whether the gradient lies entirely in R or Q + !CALL dbcsr_multiply("T","N",1.0_dp,& + ! m_t,& + ! m_tmp_no_1,& + ! 0.0_dp,m_tmp_oo_1,& + ! filter_eps=eps_filter,& + ! ) + !CALL dbcsr_multiply("N","N",1.0_dp,& + ! m_siginv,& + ! m_tmp_oo_1,& + ! 0.0_dp,m_tmp_oo_2,& + ! filter_eps=eps_filter,& + ! ) + !CALL dbcsr_copy(m_tmp_no_2,m_tmp_no_1) + !CALL dbcsr_multiply("N","N",-1.0_dp,& + ! m_ST,& + ! m_tmp_oo_2,& + ! 1.0_dp,m_tmp_no_2,& + ! retain_sparsity=.TRUE.,& + ! ) + !penalty_occ_vol_g_norm = dbcsr_maxabs(m_tmp_no_2) + !WRITE(*,"(A50,2F20.10)") "Virtual-space projection of the gradient", penalty_occ_vol_g_norm + !CALL dbcsr_add(m_tmp_no_2,m_tmp_no_1,1.0_dp,-1.0_dp) + !penalty_occ_vol_g_norm = dbcsr_maxabs(m_tmp_no_2) + !WRITE(*,"(A50,2F20.10)") "Occupied-space projection of the gradient", penalty_occ_vol_g_norm + !penalty_occ_vol_g_norm = dbcsr_maxabs(m_tmp_no_1) + !WRITE(*,"(A50,2F20.10)") "Full gradient", penalty_occ_vol_g_norm + ! transform d_E/d_T to d_E/d_theta IF (optimize_theta) THEN CALL dbcsr_copy(m_tmp_no_2, m_theta) @@ -5634,6 +6651,7 @@ CONTAINS CALL dbcsr_get_diag(m_temp_oo_4, tg_diagonal) CALL dbcsr_set(m_temp_oo_4, 0.0_dp) CALL dbcsr_set_diag(m_temp_oo_4, tg_diagonal) + !CALL para_group%sum(tg_diagonal) z2(:) = z2(:) + tg_diagonal(:)*tg_diagonal(:) CALL dbcsr_multiply("N", "N", 1.0_dp, & @@ -6034,6 +7052,15 @@ CONTAINS CALL dbcsr_copy(m_f_vv_out, m_prec_out) END IF +#if 0 +!penalty_only=.TRUE. + WRITE (unit_nr, *) "prefactor0:", penalty_occ_vol_prefactor + !IF (penalty_occ_vol) THEN + CALL dbcsr_desymmetrize(m_s, & + m_prec_out) + !CALL dbcsr_scale(m_prec_out,-penalty_occ_vol_prefactor) + !ENDIF +#else ! sum up the F_vv and S_vv terms CALL dbcsr_add(m_prec_out, m_tmp_nn_1, & 1.0_dp, 1.0_dp) @@ -6045,6 +7072,7 @@ CONTAINS CALL dbcsr_add(m_prec_out, m_tmp_nn_1, & 1.0_dp, penalty_occ_vol_prefactor) END IF +#endif CALL dbcsr_copy(m_tmp_nn_1, m_prec_out) @@ -6140,6 +7168,67 @@ CONTAINS END IF ! special_case + ! invert using cholesky (works with S matrix, will not work with S-SRS matrix) + !!!CALL cp_dbcsr_cholesky_decompose(prec_vv,& + !!! para_env=almo_scf_env%para_env,& + !!! blacs_env=almo_scf_env%blacs_env) + !!!CALL cp_dbcsr_cholesky_invert(prec_vv,& + !!! para_env=almo_scf_env%para_env,& + !!! blacs_env=almo_scf_env%blacs_env,& + !!! uplo_to_full=.TRUE.) + !!!CALL dbcsr_filter(prec_vv,& + !!! almo_scf_env%eps_filter) + !!! + + ! re-create the matrix because desymmetrize is buggy - + ! it will create multiple copies of blocks + !!!DESYM!CALL dbcsr_create(prec_vv,& + !!!DESYM! template=almo_scf_env%matrix_s(1),& + !!!DESYM! matrix_type=dbcsr_type_no_symmetry) + !!!DESYM!CALL dbcsr_desymmetrize(almo_scf_env%matrix_s(1),& + !!!DESYM! prec_vv) + !CALL dbcsr_multiply("N","N",1.0_dp,& + ! almo_scf_env%matrix_s(1),& + ! matrix_t_out(ispin),& + ! 0.0_dp,m_tmp_no_1,& + ! filter_eps=almo_scf_env%eps_filter) + !CALL dbcsr_multiply("N","N",1.0_dp,& + ! m_tmp_no_1,& + ! almo_scf_env%matrix_sigma_inv(ispin),& + ! 0.0_dp,m_tmp_no_3,& + ! filter_eps=almo_scf_env%eps_filter) + !CALL dbcsr_multiply("N","T",-1.0_dp,& + ! m_tmp_no_3,& + ! m_tmp_no_1,& + ! 1.0_dp,prec_vv,& + ! filter_eps=almo_scf_env%eps_filter) + !CALL dbcsr_add_on_diag(prec_vv,& + ! prec_sf_mixing_s) + + !CALL dbcsr_create(prec_oo,& + ! template=almo_scf_env%matrix_sigma(ispin),& + ! matrix_type=dbcsr_type_no_symmetry) + !CALL dbcsr_desymmetrize(almo_scf_env%matrix_sigma(ispin),& + ! matrix_type=dbcsr_type_no_symmetry) + !CALL dbcsr_desymmetrize(almo_scf_env%matrix_sigma(ispin),& + ! prec_oo) + !CALL dbcsr_filter(prec_oo,& + ! almo_scf_env%eps_filter) + + !! invert using cholesky + !CALL dbcsr_create(prec_oo_inv,& + ! template=prec_oo,& + ! matrix_type=dbcsr_type_no_symmetry) + !CALL dbcsr_desymmetrize(prec_oo,& + ! prec_oo_inv) + !CALL cp_dbcsr_cholesky_decompose(prec_oo_inv,& + ! para_env=almo_scf_env%para_env,& + ! blacs_env=almo_scf_env%blacs_env) + !CALL cp_dbcsr_cholesky_invert(prec_oo_inv,& + ! para_env=almo_scf_env%para_env,& + ! blacs_env=almo_scf_env%blacs_env,& + ! uplo_to_full=.TRUE.) + CALL dbcsr_release(m_tmp_nn_1) CALL dbcsr_release(m_tmp_no_3) @@ -6485,6 +7574,10 @@ CONTAINS filter_eps=eps_filter) ! RZK-warning +! compute preconditioner even if we do not use it +! this is for debugging because compute_preconditioner includes +! computing F_vv and S_vv necessary for +! IF ( use_preconditioner ) THEN ! domain_s_inv and domain_r_down are never used with assume_t0_q0x=FALSE CALL compute_preconditioner( & @@ -6517,6 +7610,8 @@ CONTAINS skip_inversion=.FALSE. & ) +! ENDIF ! use_preconditioner + ! initial guess CALL dbcsr_copy(m_delta(ispin), m_quench_t(ispin)) ! in order to use dbcsr_set matrix blocks must exist @@ -6552,7 +7647,10 @@ CONTAINS penalty_occ_vol_pf2=penalty_occ_vol_pf2(ispin), & m_s=m_s(1), & para_env=para_env, & - blacs_env=blacs_env) + blacs_env=blacs_env & + ) + ! correct solution by the spin factor + !CALL dbcsr_scale(m_zet(ispin),1.0_dp/(2.0_dp*spin_factor)) ELSE ! use PCG to solve H.D=-G @@ -6577,7 +7675,10 @@ CONTAINS map=domain_map(ispin), & node_of_domain=cpu_of_domain(:), & my_action=0, & - filter_eps=eps_filter) + filter_eps=eps_filter & + !matrix_trimmer=,& + !use_trimmer=.FALSE.,& + ) END IF ! special_case @@ -6631,7 +7732,8 @@ CONTAINS normalize_orbitals=normalize_orbitals, & penalty_occ_vol_prefactor=penalty_occ_vol_prefactor, & eps_filter=eps_filter, & - path_num=hessian_path_reuse) + path_num=hessian_path_reuse & + ) ! alpha is computed outside the spin loop numer = 0.0_dp @@ -6676,6 +7778,10 @@ CONTAINS ! compute the new step (apply preconditioner if available) IF (use_preconditioner) THEN + !IF (unit_nr>0) THEN + ! WRITE(unit_nr,*) "....applying preconditioner...." + !ENDIF + IF (special_case == xalmo_case_block_diag .OR. & special_case == xalmo_case_fully_deloc) THEN @@ -6695,7 +7801,10 @@ CONTAINS map=domain_map(ispin), & node_of_domain=cpu_of_domain(:), & my_action=0, & - filter_eps=eps_filter) + filter_eps=eps_filter & + !matrix_trimmer=,& + !use_trimmer=.FALSE.,& + ) END IF ! special case @@ -6728,6 +7837,7 @@ CONTAINS t2 = m_walltime() IF (unit_nr > 0) THEN + !iter_type=TRIM("ALMO SCF "//iter_type) iter_type = TRIM("NR STEP") WRITE (unit_nr, '(T6,A9,I6,F14.5,F14.5,F15.10,F9.2)') & iter_type, iteration, & @@ -6750,6 +7860,26 @@ CONTAINS END DO ! outer loop +! is not necessary if penalty_occ_vol_pf2=0.0 +#if 0 + + IF (penalty_occ_vol) THEN + + DO ispin = 1, nspins + + CALL dbcsr_copy(m_zet(ispin), m_grad(ispin)) + CALL dbcsr_dot(m_delta(ispin), m_zet(ispin), alpha) + WRITE (unit_nr, *) "trace(grad.delta): ", alpha + alpha = -1.0_dp/(penalty_occ_vol_pf2(ispin)*alpha - 1.0_dp) + WRITE (unit_nr, *) "correction alpha: ", alpha + CALL dbcsr_scale(m_delta(ispin), alpha) + + END DO + + END IF + +#endif + DO ispin = 1, nspins ! check whether the step lies entirely in R or Q @@ -6956,6 +8086,44 @@ CONTAINS ! apply pre-computed F_vv and S_vv to X +#if 0 +! RZK-warning: negative sign at penalty_prefactor_local is that +! magical fix for the negative definite problem +! (since penalty_prefactor_local<0 the coeff before S_vv must +! be multiplied by -1 to take the step in the right direction) +!CALL dbcsr_multiply("N","N",-4.0_dp*penalty_prefactor_local,& +! m_s_vv(ispin),& +! m_tmp_x_in,& +! 0.0_dp,m_tmp_no_1,& +! filter_eps=eps_filter) +!CALL dbcsr_copy(m_x_out(ispin),m_quench_t(ispin)) +!CALL dbcsr_multiply("N","N",1.0_dp,& +! m_tmp_no_1,& +! m_siginv(ispin),& +! 0.0_dp,m_x_out(ispin),& +! retain_sparsity=.TRUE.) + + CALL dbcsr_multiply("N", "N", 1.0_dp, & + m_s(1), & + m_tmp_x_in, & + 0.0_dp, m_tmp_no_1, & + filter_eps=eps_filter) + CALL dbcsr_copy(m_x_out(ispin), m_quench_t(ispin)) + CALL dbcsr_multiply("N", "N", 1.0_dp, & + m_tmp_no_1, & + m_siginv(ispin), & + 0.0_dp, m_x_out(ispin), & + retain_sparsity=.TRUE.) + +!CALL dbcsr_copy(m_x_out(ispin),m_quench_t(ispin)) +!CALL dbcsr_multiply("N","N",1.0_dp,& +! m_s(1),& +! m_tmp_x_in,& +! 0.0_dp,m_x_out(ispin),& +! retain_sparsity=.TRUE.) + +#else + ! debugging: only vv matrices, oo matrices are kronecker CALL dbcsr_copy(m_x_out(ispin), m_quench_t(ispin)) CALL dbcsr_multiply("N", "N", 1.0_dp, & @@ -6972,6 +8140,75 @@ CONTAINS retain_sparsity=.TRUE.) CALL dbcsr_add(m_x_out(ispin), m_tmp_no_2, & 1.0_dp, -4.0_dp*penalty_prefactor_local + 1.0_dp) +#endif + +! ! F_vv.X.S_oo +! CALL dbcsr_multiply("N","N",1.0_dp,& +! m_ks_vv(ispin),& +! m_tmp_x_in,& +! 0.0_dp,m_tmp_no_1,& +! filter_eps=eps_filter,& +! ) +! CALL dbcsr_copy(m_x_out(ispin),m_quench_t(ispin)) +! CALL dbcsr_multiply("N","N",1.0_dp,& +! m_tmp_no_1,& +! m_siginv(ispin),& +! 0.0_dp,m_x_out(ispin),& +! retain_sparsity=.TRUE.,& +! ) +! +! ! S_vv.X.F_oo +! CALL dbcsr_multiply("N","N",1.0_dp,& +! m_s_vv(ispin),& +! m_tmp_x_in,& +! 0.0_dp,m_tmp_no_1,& +! filter_eps=eps_filter,& +! ) +! CALL dbcsr_copy(m_tmp_no_2,m_quench_t(ispin)) +! CALL dbcsr_multiply("N","N",1.0_dp,& +! m_tmp_no_1,& +! m_siginvTFTsiginv(ispin),& +! 0.0_dp,m_tmp_no_2,& +! retain_sparsity=.TRUE.,& +! ) +! CALL dbcsr_add(m_x_out(ispin),m_tmp_no_2,& +! 1.0_dp,-1.0_dp) +!! we have to add occ voll penalty here (the Svv termi (i.e. both Svv.D.Soo) +!! and STsiginv terms) +! +! ! S_vo.X^t.F_vo +! CALL dbcsr_multiply("T","N",1.0_dp,& +! m_tmp_x_in,& +! m_g_full(ispin),& +! 0.0_dp,m_tmp_oo_1,& +! filter_eps=eps_filter,& +! ) +! CALL dbcsr_copy(m_tmp_no_2,m_quench_t(ispin)) +! CALL dbcsr_multiply("N","N",1.0_dp,& +! m_STsiginv(ispin),& +! m_tmp_oo_1,& +! 0.0_dp,m_tmp_no_2,& +! retain_sparsity=.TRUE.,& +! ) +! CALL dbcsr_add(m_x_out(ispin),m_tmp_no_2,& +! 1.0_dp,-1.0_dp) +! +! ! S_vo.X^t.F_vo +! CALL dbcsr_multiply("T","N",1.0_dp,& +! m_tmp_x_in,& +! m_STsiginv(ispin),& +! 0.0_dp,m_tmp_oo_1,& +! filter_eps=eps_filter,& +! ) +! CALL dbcsr_copy(m_tmp_no_2,m_quench_t(ispin)) +! CALL dbcsr_multiply("N","N",1.0_dp,& +! m_g_full(ispin),& +! m_tmp_oo_1,& +! 0.0_dp,m_tmp_no_2,& +! retain_sparsity=.TRUE.,& +! ) +! CALL dbcsr_add(m_x_out(ispin),m_tmp_no_2,& +! 1.0_dp,-1.0_dp) ELSE IF (path_num == hessian_path_assemble) THEN @@ -7163,6 +8400,12 @@ CONTAINS WRITE (unit_nr, *) "penalty_prefactor_local: ", penalty_prefactor_local WRITE (unit_nr, *) "penalty_prefactor_2: ", penalty_occ_vol_pf2 + !CALL dbcsr_print(matrix_grad) + !CALL dbcsr_print(matrix_F_ao_sym) + !CALL dbcsr_print(matrix_S_ao_sym) + !CALL dbcsr_print(matrix_F_mo_sym) + !CALL dbcsr_print(matrix_S_mo_sym) + ! loop over domains to find the size of the Hessian H_size = 0 DO col = 1, nblkcols_tot @@ -7262,6 +8505,23 @@ CONTAINS S_mo_block(1:mo_block_sizes(row), 1:mo_block_sizes(col)) = block_p(:, :) END IF + !WRITE(*,*) "F_AO_BLOCK", row, col, ao_domain_sizes(row), ao_domain_sizes(col) + !DO ii=1,ao_domain_sizes(row) + ! WRITE(*,'(100F13.9)') F_ao_block(ii,:) + !ENDDO + !WRITE(*,*) "S_AO_BLOCK", row, col + !DO ii=1,ao_domain_sizes(row) + ! WRITE(*,'(100F13.9)') S_ao_block(ii,:) + !ENDDO + !WRITE(*,*) "F_MO_BLOCK", row, col + !DO ii=1,mo_block_sizes(row) + ! WRITE(*,'(100F13.9)') F_mo_block(ii,:) + !ENDDO + !WRITE(*,*) "S_MO_BLOCK", row, col, mo_block_sizes(row), mo_block_sizes(col) + !DO ii=1,mo_block_sizes(row) + ! WRITE(*,'(100F13.9)') S_mo_block(ii,:) + !ENDDO + ! construct tensor products for the current row-column fragment pair lev2_vert_offset = 0 DO orb_j = 1, mo_block_sizes(row) @@ -7271,8 +8531,16 @@ CONTAINS IF (orb_i == orb_j .AND. row == col) THEN H(lev1_vert_offset + lev2_vert_offset + 1:lev1_vert_offset + lev2_vert_offset + ao_domain_sizes(row), & lev1_hori_offset + lev2_hori_offset + 1:lev1_hori_offset + lev2_hori_offset + ao_domain_sizes(col)) & + != -penalty_prefactor_local*S_ao_block(:,:) = F_ao_block(:, :) + S_ao_block(:, :) +!=S_ao_block(:,:) +!RZK-warning =F_ao_block(:,:)+( 1.0_dp + penalty_prefactor_local )*S_ao_block(:,:) +! =S_mo_block(orb_j,orb_i)*F_ao_block(:,:)& +! -F_mo_block(orb_j,orb_i)*S_ao_block(:,:)& +! +penalty_prefactor_local*S_mo_block(orb_j,orb_i)*S_ao_block(:,:) END IF + !WRITE(*,*) row, col, orb_j, orb_i, lev1_vert_offset+lev2_vert_offset+1, ao_domain_sizes(row),& + ! lev1_hori_offset+lev2_hori_offset+1, ao_domain_sizes(col), S_mo_block(orb_j,orb_i) lev2_hori_offset = lev2_hori_offset + ao_domain_sizes(col) @@ -7300,6 +8568,180 @@ CONTAINS CALL dbcsr_release(matrix_S_mo_sym) CALL dbcsr_release(matrix_F_mo_sym) +!! ! Two more terms of the Hessian: S_vo.D.F_vo and F_vo.D.S_vo +!! ! It seems that these terms break positive definite property of the Hessian +!! ALLOCATE(H1(H_size,H_size)) +!! ALLOCATE(H2(H_size,H_size)) +!! H1=0.0_dp +!! H2=0.0_dp +!! DO row = 1, nblkcols_tot +!! +!! lev1_hori_offset=0 +!! DO col = 1, nblkcols_tot +!! +!! CALL dbcsr_get_block_p(matrix_F_vo,& +!! row, col, block_p, found) +!! CALL dbcsr_get_block_p(matrix_S_vo,& +!! row, col, block_p2, found2) +!! +!! lev1_vert_offset=0 +!! DO block_col = 1, nblkcols_tot +!! +!! CALL dbcsr_get_block_p(quench_t,& +!! row, block_col, p_new_block, found_row) +!! +!! IF (found_row) THEN +!! +!! ! determine offset in this short loop +!! lev2_vert_offset=0 +!! DO block_row=1,row-1 +!! CALL dbcsr_get_block_p(quench_t,& +!! block_row, block_col, p_new_block, found_col) +!! IF (found_col) lev2_vert_offset=lev2_vert_offset+ao_block_sizes(block_row) +!! ENDDO +!! !!!!!!!! short loop +!! +!! ! over all electrons of the block +!! DO orb_i=1, mo_block_sizes(col) +!! +!! ! into all possible locations +!! DO orb_j=1, mo_block_sizes(block_col) +!! +!! ! column is copied several times +!! DO copy=1, ao_domain_sizes(col) +!! +!! IF (found) THEN +!! +!! !WRITE(*,*) row, col, block_col, orb_i, orb_j, copy,& +!! ! lev1_vert_offset+(orb_j-1)*ao_domain_sizes(block_col)+lev2_vert_offset+1,& +!! ! lev1_hori_offset+(orb_i-1)*ao_domain_sizes(col)+copy +!! +!! H1( lev1_vert_offset+(orb_j-1)*ao_domain_sizes(block_col)+lev2_vert_offset+1:& +!! lev1_vert_offset+(orb_j-1)*ao_domain_sizes(block_col)+lev2_vert_offset+ao_block_sizes(row),& +!! lev1_hori_offset+(orb_i-1)*ao_domain_sizes(col)+copy )& +!! =block_p(:,orb_i) +!! +!! ENDIF ! found block in the data matrix +!! +!! IF (found2) THEN +!! +!! H2( lev1_vert_offset+(orb_j-1)*ao_domain_sizes(block_col)+lev2_vert_offset+1:& +!! lev1_vert_offset+(orb_j-1)*ao_domain_sizes(block_col)+lev2_vert_offset+ao_block_sizes(row),& +!! lev1_hori_offset+(orb_i-1)*ao_domain_sizes(col)+copy )& +!! =block_p2(:,orb_i) +!! +!! ENDIF ! found block in the data matrix +!! +!! ENDDO +!! +!! ENDDO +!! +!! ENDDO +!! +!! !lev2_vert_offset=lev2_vert_offset+ao_block_sizes(row) +!! +!! ENDIF ! found block in the quench matrix +!! +!! lev1_vert_offset=lev1_vert_offset+& +!! ao_domain_sizes(block_col)*mo_block_sizes(block_col) +!! +!! ENDDO +!! +!! lev1_hori_offset=lev1_hori_offset+& +!! ao_domain_sizes(col)*mo_block_sizes(col) +!! +!! ENDDO +!! +!! !lev2_vert_offset=lev2_vert_offset+ao_block_sizes(row) +!! +!! ENDDO +!! H1(:,:)=H1(:,:)*2.0_dp*spin_factor +!! !!!WRITE(*,*) "F_vo" +!! !!!DO ii=1,H_size +!! !!! WRITE(*,'(100F13.9)') H1(ii,:) +!! !!!ENDDO +!! !!!WRITE(*,*) "S_vo" +!! !!!DO ii=1,H_size +!! !!! WRITE(*,'(100F13.9)') H2(ii,:) +!! !!!ENDDO +!! !!!!! add terms to the hessian +!! DO ii=1,H_size +!! DO jj=1,H_size +!!! add penalty_occ_vol term +!! H(ii,jj)=H(ii,jj)-H1(ii,jj)*H2(jj,ii)-H1(jj,ii)*H2(ii,jj) +!! ENDDO +!! ENDDO +!! DEALLOCATE(H1) +!! DEALLOCATE(H2) + +!! ! S_vo.S_vo diagonal component due to determiant constraint +!! ! use grad vector temporarily +!! IF (penalty_occ_vol) THEN +!! ALLOCATE(Grad_vec(H_size)) +!! Grad_vec(:)=0.0_dp +!! lev1_vert_offset=0 +!! ! loop over all electron blocks +!! DO col = 1, nblkcols_tot +!! +!! ! loop over AO-rows of the dbcsr matrix +!! lev2_vert_offset=0 +!! DO row = 1, nblkrows_tot +!! +!! CALL dbcsr_get_block_p(quench_t,& +!! row, col, block_p, found_row) +!! IF (found_row) THEN +!! +!! CALL dbcsr_get_block_p(matrix_S_vo,& +!! row, col, block_p, found) +!! IF (found) THEN +!! ! copy the data into the vector, column by column +!! DO orb_i=1, mo_block_sizes(col) +!! Grad_vec(lev1_vert_offset+ao_domain_sizes(col)*(orb_i-1)+lev2_vert_offset+1:& +!! lev1_vert_offset+ao_domain_sizes(col)*(orb_i-1)+lev2_vert_offset+ao_block_sizes(row))& +!! =block_p(:,orb_i) +!! ENDDO +!! +!! ENDIF +!! +!! lev2_vert_offset=lev2_vert_offset+ao_block_sizes(row) +!! +!! ENDIF +!! +!! ENDDO +!! +!! lev1_vert_offset=lev1_vert_offset+ao_domain_sizes(col)*mo_block_sizes(col) +!! +!! ENDDO ! loop over electron blocks +!! ! update H now +!! DO ii=1,H_size +!! DO jj=1,H_size +!! H(ii,jj)=H(ii,jj)+penalty_occ_vol_prefactor*& +!! penalty_occ_vol_pf2*Grad_vec(ii)*Grad_vec(jj) +!! ENDDO +!! ENDDO +!! DEALLOCATE(Grad_vec) +!! ENDIF ! penalty_occ_vol + +!S-1.G ! invert S using cholesky +!S-1.G CALL dbcsr_create(m_prec_out,& +!S-1.G template=m_s,& +!S-1.G matrix_type=dbcsr_type_no_symmetry) +!S-1.G CALL dbcsr_copy(m_prec_out,m_s) +!S-1.G CALL dbcsr_cholesky_decompose(m_prec_out,& +!S-1.G para_env=para_env,& +!S-1.G blacs_env=blacs_env) +!S-1.G CALL dbcsr_cholesky_invert(m_prec_out,& +!S-1.G para_env=para_env,& +!S-1.G blacs_env=blacs_env,& +!S-1.G uplo_to_full=.TRUE.) +!S-1.G CALL dbcsr_multiply("N","N",1.0_dp,& +!S-1.G m_prec_out,& +!S-1.G matrix_grad,& +!S-1.G 0.0_dp,matrix_step,& +!S-1.G filter_eps=1.0E-10_dp) +!S-1.G !CALL dbcsr_release(m_prec_out) +!S-1.G ALLOCATE(test3(H_size)) + ! convert gradient from the dbcsr matrix to the vector form ALLOCATE (Grad_vec(H_size)) Grad_vec(:) = 0.0_dp @@ -7323,10 +8765,22 @@ CONTAINS Grad_vec(lev1_vert_offset + ao_domain_sizes(col)*(orb_i - 1) + lev2_vert_offset + 1: & lev1_vert_offset + ao_domain_sizes(col)*(orb_i - 1) + lev2_vert_offset + ao_block_sizes(row)) & = block_p(:, orb_i) +!WRITE(*,*) "GRAD: ", row, col, orb_i, lev1_vert_offset+ao_domain_sizes(col)*(orb_i-1)+lev2_vert_offset+1, ao_block_sizes(row) END DO END IF +!S-1.G CALL dbcsr_get_block_p(matrix_step,& +!S-1.G row, col, block_p, found) +!S-1.G IF (found) THEN +!S-1.G ! copy the data into the vector, column by column +!S-1.G DO orb_i=1, mo_block_sizes(col) +!S-1.G test3(lev1_vert_offset+ao_domain_sizes(col)*(orb_i-1)+lev2_vert_offset+1:& +!S-1.G lev1_vert_offset+ao_domain_sizes(col)*(orb_i-1)+lev2_vert_offset+ao_block_sizes(row))& +!S-1.G =block_p(:,orb_i) +!S-1.G ENDDO +!S-1.G ENDIF + lev2_vert_offset = lev2_vert_offset + ao_block_sizes(row) END IF @@ -7337,6 +8791,12 @@ CONTAINS END DO ! loop over electron blocks + !WRITE(*,*) "HESSIAN" + !DO ii=1,H_size + ! WRITE(*,*) ii + ! WRITE(*,'(20F14.10)') H(ii,:) + !ENDDO + ! invert the Hessian INFO = 0 ALLOCATE (Hinv(H_size, H_size)) @@ -7364,6 +8824,21 @@ CONTAINS ! Step_vec contains Grad_vec here Step_vec(:) = MATMUL(TRANSPOSE(Hinv), Grad_vec) + ! compute U.tr(U)-1 = error + !ALLOCATE(test(H_size,H_size)) + !test(:,:)=MATMUL(TRANSPOSE(Hinv),Hinv) + !DO ii=1,H_size + ! test(ii,ii)=test(ii,ii)-1.0_dp + !ENDDO + !test_error=0.0_dp + !DO ii=1,H_size + ! DO jj=1,H_size + ! test_error=test_error+test(jj,ii)*test(jj,ii) + ! ENDDO + !ENDDO + !WRITE(*,*) "U.tr(U)-1 error: ", SQRT(test_error) + !DEALLOCATE(test) + ! invert eigenvalues and use eigenvectors to compute the Hessian inverse ! project out zero-eigenvalue directions ALLOCATE (test(H_size, H_size)) @@ -7385,8 +8860,46 @@ CONTAINS Hinv(:, :) = test2(:, :) DEALLOCATE (test, test2) + !! shift to kill singularity + !shift=0.0_dp + !IF (eigenvalues(1).lt.0.0_dp) THEN + ! CPABORT("Negative eigenvalue(s)") + ! shift=abs(eigenvalues(1)) + ! WRITE(*,*) "Lowest eigenvalue: ", eigenvalues(1) + !ENDIF + !DO ii=1, H_size + ! IF (eigenvalues(ii).gt.eps_zero) THEN + ! shift=shift+min(1.0_dp,eigenvalues(ii))*1.0E-4_dp + ! EXIT + ! ENDIF + !ENDDO + !WRITE(*,*) "Hessian shift: ", shift + !DO ii=1, H_size + ! H(ii,ii)=H(ii,ii)+shift + !ENDDO + !! end shift + DEALLOCATE (eigenvalues) +!!!! Hinv=H +!!!! INFO=0 +!!!! CALL dpotrf('L', H_size, Hinv, H_size, INFO ) +!!!! IF( INFO/=0 ) THEN +!!!! WRITE(*,*) 'DPOTRF ERROR MESSAGE: ', INFO +!!!! CPABORT("DPOTRF failed") +!!!! END IF +!!!! CALL dpotri('L', H_size, Hinv, H_size, INFO ) +!!!! IF( INFO/=0 ) THEN +!!!! WRITE(*,*) 'DPOTRI ERROR MESSAGE: ', INFO +!!!! CPABORT("DPOTRI failed") +!!!! END IF +!!!! ! complete the matrix +!!!! DO ii=1,H_size +!!!! DO jj=ii+1,H_size +!!!! Hinv(ii,jj)=Hinv(jj,ii) +!!!! ENDDO +!!!! ENDDO + ! compute the inversion error ALLOCATE (test(H_size, H_size)) test(:, :) = MATMUL(Hinv, H) @@ -7406,6 +8919,7 @@ CONTAINS ALLOCATE (Step_vec(H_size)) ALLOCATE (tmp(H_size)) tmp(:) = MATMUL(Hinv, Grad_vec) + !tmp(:)=MATMUL(Hinv,test3) Step_vec(:) = -1.0_dp*tmp(:) ALLOCATE (tmpr(H_size)) @@ -7463,6 +8977,19 @@ CONTAINS CALL dbcsr_finalize(matrix_step) +!S-1.G CALL dbcsr_create(m_tmp_no_1,& +!S-1.G template=matrix_step,& +!S-1.G matrix_type=dbcsr_type_no_symmetry) +!S-1.G CALL dbcsr_multiply("N","N",1.0_dp,& +!S-1.G m_prec_out,& +!S-1.G matrix_step,& +!S-1.G 0.0_dp,m_tmp_no_1,& +!S-1.G filter_eps=1.0E-10_dp,& +!S-1.G ) +!S-1.G CALL dbcsr_copy(matrix_step,m_tmp_no_1) +!S-1.G CALL dbcsr_release(m_tmp_no_1) +!S-1.G CALL dbcsr_release(m_prec_out) + DEALLOCATE (mo_block_sizes, ao_block_sizes) DEALLOCATE (ao_domain_sizes) @@ -7608,6 +9135,8 @@ CONTAINS ! penalty amplitude adjusts the strength of volume conservation penalty_occ_vol = .FALSE. + !(almo_scf_env%penalty%occ_vol_method /= almo_occ_vol_penalty_none .AND. & + ! my_special_case == xalmo_case_fully_deloc) normalize_orbitals = penalty_occ_vol penalty_amplitude = 0.0_dp !almo_scf_env%penalty%occ_vol_coeff ALLOCATE (penalty_occ_vol_g_prefactor(nspins)) @@ -7877,6 +9406,8 @@ CONTAINS ! check convergence and other exit criteria DO ispin = 1, nspins grad_norm_spin(ispin) = dbcsr_maxabs(grad(ispin)) + !grad_norm_frob = dbcsr_frobenius_norm(grad(ispin)) / & + ! dbcsr_frobenius_norm(quench_t(ispin)) END DO ! ispin grad_norm_ref = MAXVAL(grad_norm_spin) @@ -7898,9 +9429,8 @@ CONTAINS scf_converged = .TRUE. border_reached = .FALSE. expected_reduction = 0.0_dp - IF (.NOT. (optimizer%early_stopping_on .AND. outer_iteration == 1)) THEN + IF (.NOT. (optimizer%early_stopping_on .AND. outer_iteration == 1)) & EXIT adjust_r_loop - END IF ELSE scf_converged = .FALSE. END IF @@ -8257,6 +9787,35 @@ CONTAINS END IF ! special_case + ! slower but more reliable way to get inverted hessian + !DO ispin = 1, nspins + ! CALL compute_preconditioner( & + ! domain_prec_out=domain_model_hessian_inv(:, ispin), & + ! m_prec_out=m_model_hessian_inv(ispin), & ! RZK-warning: this one is not inverted if DOMAINs + ! m_ks=almo_scf_env%matrix_ks(ispin), & + ! m_s=almo_scf_env%matrix_s(1), & + ! m_siginv=almo_scf_env%matrix_sigma_inv(ispin), & + ! m_quench_t=quench_t(ispin), & + ! m_FTsiginv=FTsiginv(ispin), & + ! m_siginvTFTsiginv=siginvTFTsiginv(ispin), & + ! m_ST=ST(ispin), & + ! para_env=almo_scf_env%para_env, & + ! blacs_env=almo_scf_env%blacs_env, & + ! nocc_of_domain=almo_scf_env%nocc_of_domain(:, ispin), & + ! domain_s_inv=almo_scf_env%domain_s_inv(:, ispin), & + ! domain_r_down=domain_r_down(:, ispin), & + ! cpu_of_domain=almo_scf_env%cpu_of_domain, & + ! domain_map=almo_scf_env%domain_map(ispin), & + ! assume_t0_q0x=.FALSE., & + ! penalty_occ_vol=penalty_occ_vol, & + ! penalty_occ_vol_prefactor=penalty_occ_vol_g_prefactor(ispin), & + ! eps_filter=almo_scf_env%eps_filter, & + ! neg_thr=1.0E10_dp, & + ! spin_factor=spin_factor, & + ! skip_inversion=.FALSE., & + ! special_case=my_special_case) + !ENDDO ! ispin + CASE DEFAULT CPABORT("Unknown preconditioner") @@ -8339,9 +9898,8 @@ CONTAINS ) IF (unit_nr > 0 .AND. debug_mode) WRITE (unit_nr, *) "...Step size to border: ", step_size IF (step_size > 1.0_dp .OR. step_size < 0.0_dp) THEN - IF (unit_nr > 0) THEN + IF (unit_nr > 0) & WRITE (unit_nr, *) "Step size (", step_size, ") must lie inside (0,1)" - END IF CPABORT("Wrong dog leg step. We should never end up here.") END IF @@ -8408,6 +9966,8 @@ CONTAINS ! Model grad norm DO ispin = 1, nspins grad_norm_spin(ispin) = dbcsr_maxabs(m_model_r(ispin)) + !grad_norm_frob = dbcsr_frobenius_norm(grad(ispin)) / & + ! dbcsr_frobenius_norm(quench_t(ispin)) END DO ! ispin model_grad_norm = MAXVAL(grad_norm_spin) @@ -8521,6 +10081,7 @@ CONTAINS END DO ! ispin ! compute the energy + !IF (.NOT. same_position) THEN CALL main_var_to_xalmos_and_loss_func( & almo_scf_env=almo_scf_env, & qs_env=qs_env, & @@ -8543,6 +10104,7 @@ CONTAINS do_penalty=penalty_occ_vol, & special_case=my_special_case) loss_trial = energy_trial + penalty_trial + !ENDIF ! not same_position rho = (loss_trial - loss_start)/expected_reduction loss_change_to_report = loss_trial - loss_start diff --git a/src/almo_scf_qs.F b/src/almo_scf_qs.F index 82bf191e1c..cf9640d5af 100644 --- a/src/almo_scf_qs.F +++ b/src/almo_scf_qs.F @@ -288,6 +288,63 @@ CONTAINS CALL dbcsr_work_create(matrix_new, work_mutable=.TRUE.) CALL dbcsr_get_info(matrix_new, nblkrows_total=nblkrows_tot, & row_blk_size=row_blk_size, col_blk_size=col_blk_size) + ! startQQQ - this part of the code scales quadratically + ! therefore it is replaced with a less general but linear scaling algorithm below + ! the quadratic algorithm is kept to be re-written later + !QQQCALL dbcsr_get_info(matrix_new, nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot) + !QQQDO row = 1, nblkrows_tot + !QQQ DO col = 1, nblkcols_tot + !QQQ tr = .FALSE. + !QQQ iblock_row = row + !QQQ iblock_col = col + !QQQ CALL dbcsr_get_stored_coordinates(matrix_new, iblock_row, iblock_col, tr, hold) + + !QQQ IF(hold==mynode) THEN + !QQQ + !QQQ ! RZK-warning replace with a function which says if this + !QQQ ! distribution block is active or not + !QQQ ! Translate indeces of distribution blocks to domain blocks + !QQQ if (size_keys(1)==almo_mat_dim_aobasis) then + !QQQ domain_row=almo_scf_env%domain_index_of_ao_block(iblock_row) + !QQQ else if (size_keys(2)==almo_mat_dim_occ .OR. & + !QQQ size_keys(2)==almo_mat_dim_virt .OR. & + !QQQ size_keys(2)==almo_mat_dim_virt_disc .OR. & + !QQQ size_keys(2)==almo_mat_dim_virt_full) then + !QQQ domain_row=almo_scf_env%domain_index_of_mo_block(iblock_row) + !QQQ else + !QQQ CPErrorMessage(cp_failure_level,routineP,"Illegal dimension") + !QQQ CPPrecondition(.FALSE.,cp_failure_level,routineP,failure) + !QQQ endif + + !QQQ if (size_keys(2)==almo_mat_dim_aobasis) then + !QQQ domain_col=almo_scf_env%domain_index_of_ao_block(iblock_col) + !QQQ else if (size_keys(2)==almo_mat_dim_occ .OR. & + !QQQ size_keys(2)==almo_mat_dim_virt .OR. & + !QQQ size_keys(2)==almo_mat_dim_virt_disc .OR. & + !QQQ size_keys(2)==almo_mat_dim_virt_full) then + !QQQ domain_col=almo_scf_env%domain_index_of_mo_block(iblock_col) + !QQQ else + !QQQ CPErrorMessage(cp_failure_level,routineP,"Illegal dimension") + !QQQ CPPrecondition(.FALSE.,cp_failure_level,routineP,failure) + !QQQ endif + + !QQQ ! Finds if we need this block + !QQQ ! only the block-diagonal constraint is implemented here + !QQQ active=.false. + !QQQ if (domain_row==domain_col) active=.true. + + !QQQ IF (active) THEN + !QQQ ALLOCATE (new_block(row_blk_size(iblock_row), col_blk_size(iblock_col))) + !QQQ new_block(:, :) = 1.0_dp + !QQQ CALL dbcsr_put_block(matrix_new, iblock_row, iblock_col, new_block) + !QQQ DEALLOCATE (new_block) + !QQQ ENDIF + + !QQQ ENDIF ! mynode + !QQQ ENDDO + !QQQENDDO + !QQQtake care of zero-electron fragments + ! endQQQ - end of the quadratic part ! start linear-scaling replacement: ! works only for molecular blocks AND molecular distributions DO row = 1, nblkrows_tot @@ -394,7 +451,7 @@ CONTAINS CALL dbcsr_release(matrix_qs_nosym) CASE DEFAULT - CPABORT("Unknown mat_distr_aos for matrix_qs_to_almo") + CPABORT("") END SELECT CALL timestop(handle) @@ -432,7 +489,7 @@ CONTAINS CALL dbcsr_copy(matrix_qs, matrix_almo_redist, keep_sparsity=.TRUE.) CALL dbcsr_release(matrix_almo_redist) CASE DEFAULT - CPABORT("Unknown mat_distr_aos for matrix_almo_to_qs") + CPABORT("") END SELECT CALL timestop(handle) @@ -539,30 +596,18 @@ CONTAINS ! allocate and init mo_set DO ispin = 1, almo_scf_env%nspins - CALL dbcsr_get_info(almo_scf_env%matrix_t(ispin), nfullrows_total=nrow_fm, nfullcols_total=ncol_fm) ! Currently only fm version of mo_set is usable. ! First transform the matrix_t to fm version ! Empty the containers to prevent memory leaks CALL deallocate_mo_set(mos(ispin)) - - IF (almo_scf_env%nspins == 1) THEN - CALL allocate_mo_set(mo_set=mos(ispin), & - nao=nrow_fm, & - nmo=ncol_fm, & - nelectron=almo_scf_env%nelectrons_total, & - n_el_f=REAL(almo_scf_env%nelectrons_total, dp), & - maxocc=2.0_dp, & - flexible_electron_count=dft_control%relax_multiplicity) - ELSE IF (almo_scf_env%nspins == 2) THEN - CALL allocate_mo_set(mo_set=mos(ispin), & - nao=nrow_fm, & - nmo=ncol_fm, & - nelectron=SUM(almo_scf_env%nocc_of_domain(:, ispin)), & - n_el_f=REAL(SUM(almo_scf_env%nocc_of_domain(:, ispin)), dp), & - maxocc=1.0_dp, & - flexible_electron_count=dft_control%relax_multiplicity) - END IF + CALL allocate_mo_set(mo_set=mos(ispin), & + nao=nrow_fm, & + nmo=ncol_fm, & + nelectron=almo_scf_env%nelectrons_total, & + n_el_f=REAL(almo_scf_env%nelectrons_total, dp), & + maxocc=2.0_dp, & + flexible_electron_count=dft_control%relax_multiplicity) CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_fm, ncol_global=ncol_fm, & context=almo_scf_env%blacs_env, & @@ -875,553 +920,570 @@ CONTAINS ALLOCATE (almo_scf_env%quench_t(almo_scf_env%nspins)) ALLOCATE (almo_scf_env%domain_map(almo_scf_env%nspins)) - DO ispin = 1, almo_scf_env%nspins + !DO ispin=1,almo_scf_env%nspins + ispin = 1 - ! create the sparsity template for the occupied orbitals - CALL matrix_almo_create(matrix_new=almo_scf_env%quench_t(ispin), & - matrix_qs=matrix_s(1)%matrix, & - almo_scf_env=almo_scf_env, & - name_new="T_QUENCHER", & - size_keys=[almo_mat_dim_aobasis, almo_mat_dim_occ], & - symmetry_new=dbcsr_type_no_symmetry, & - spin_key=ispin, & - init_domains=.FALSE.) + ! create the sparsity template for the occupied orbitals + CALL matrix_almo_create(matrix_new=almo_scf_env%quench_t(ispin), & + matrix_qs=matrix_s(1)%matrix, & + almo_scf_env=almo_scf_env, & + name_new="T_QUENCHER", & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_occ], & + symmetry_new=dbcsr_type_no_symmetry, & + spin_key=ispin, & + init_domains=.FALSE.) - ! initialize distance quencher - CALL dbcsr_work_create(almo_scf_env%quench_t(ispin), work_mutable=.TRUE.) - CALL dbcsr_get_info(almo_scf_env%quench_t(ispin), distribution=dist, & - nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot) - CALL dbcsr_distribution_get(dist, numnodes=nNodes, group=GroupID, mynode=mynode) - CALL group%set_handle(groupid) + ! initialize distance quencher + CALL dbcsr_work_create(almo_scf_env%quench_t(ispin), work_mutable=.TRUE.) + CALL dbcsr_get_info(almo_scf_env%quench_t(ispin), distribution=dist, & + nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot) + CALL dbcsr_distribution_get(dist, numnodes=nNodes, group=GroupID, mynode=mynode) + CALL group%set_handle(groupid) - ! create global atom neighbor list from the local lists - ! first, calculate number of local pairs - local_list_length = 0 - CALL neighbor_list_iterator_create(nl_iterator, sab_almo) - DO WHILE (neighbor_list_iterate(nl_iterator) == 0) - ! nnode - total number of neighbors for iatom - ! inode - current neighbor count - CALL get_iterator_info(nl_iterator, & - iatom=iatom2, jatom=jatom2, inode=inode2, nnode=nnode2) - IF (inode2 == 1) THEN - local_list_length = local_list_length + nnode2 + ! create global atom neighbor list from the local lists + ! first, calculate number of local pairs + local_list_length = 0 + CALL neighbor_list_iterator_create(nl_iterator, sab_almo) + DO WHILE (neighbor_list_iterate(nl_iterator) == 0) + ! nnode - total number of neighbors for iatom + ! inode - current neighbor count + CALL get_iterator_info(nl_iterator, & + iatom=iatom2, jatom=jatom2, inode=inode2, nnode=nnode2) + !WRITE(*,*) "GET INFO: ",iatom2, jatom2, inode2, nnode2 + IF (inode2 == 1) THEN + local_list_length = local_list_length + nnode2 + END IF + END DO + CALL neighbor_list_iterator_release(nl_iterator) + + ! second, extract the local list to an array + ALLOCATE (local_list(2*local_list_length)) + local_list(:) = 0 + local_list_length = 0 + CALL neighbor_list_iterator_create(nl_iterator2, sab_almo) + DO WHILE (neighbor_list_iterate(nl_iterator2) == 0) + CALL get_iterator_info(nl_iterator2, & + iatom=iatom2, jatom=jatom2) + local_list(2*local_list_length + 1) = iatom2 + local_list(2*local_list_length + 2) = jatom2 + local_list_length = local_list_length + 1 + END DO ! end loop over pairs of atoms + CALL neighbor_list_iterator_release(nl_iterator2) + + ! third, communicate local length to the other nodes + ALLOCATE (list_length_cpu(nNodes), list_offset_cpu(nNodes)) + CALL group%allgather(2*local_list_length, list_length_cpu) + + ! fourth, create a global list + list_offset_cpu(1) = 0 + DO iNode = 2, nNodes + list_offset_cpu(iNode) = list_offset_cpu(iNode - 1) + & + list_length_cpu(iNode - 1) + END DO + global_list_length = list_offset_cpu(nNodes) + list_length_cpu(nNodes) + + ! fifth, communicate all list data + ALLOCATE (global_list(global_list_length)) + CALL group%allgatherv(local_list, global_list, & + list_length_cpu, list_offset_cpu) + DEALLOCATE (list_length_cpu, list_offset_cpu) + DEALLOCATE (local_list) + + ! calculate maximum number of atoms surrounding the domain + ALLOCATE (current_number_neighbors(almo_scf_env%ndomains)) + current_number_neighbors(:) = 0 + global_list_length = global_list_length/2 + DO ipair = 1, global_list_length + iatom2 = global_list(2*(ipair - 1) + 1) + jatom2 = global_list(2*(ipair - 1) + 2) + idomain2 = almo_scf_env%domain_index_of_atom(iatom2) + jdomain2 = almo_scf_env%domain_index_of_atom(jatom2) + ! add to the list + current_number_neighbors(idomain2) = current_number_neighbors(idomain2) + 1 + ! add j,i with i,j + IF (idomain2 /= jdomain2) THEN + current_number_neighbors(jdomain2) = current_number_neighbors(jdomain2) + 1 + END IF + END DO + max_domain_neighbors = MAXVAL(current_number_neighbors) + + ! use the global atom neighbor list to create a global domain neighbor list + ALLOCATE (domain_neighbor_list_excessive(ndomains, max_domain_neighbors)) + current_number_neighbors(:) = 1 + DO ipair = 1, ndomains + domain_neighbor_list_excessive(ipair, 1) = ipair + END DO + DO ipair = 1, global_list_length + iatom2 = global_list(2*(ipair - 1) + 1) + jatom2 = global_list(2*(ipair - 1) + 2) + idomain2 = almo_scf_env%domain_index_of_atom(iatom2) + jdomain2 = almo_scf_env%domain_index_of_atom(jatom2) + already_listed = .FALSE. + DO ineighbor = 1, current_number_neighbors(idomain2) + IF (domain_neighbor_list_excessive(idomain2, ineighbor) == jdomain2) THEN + already_listed = .TRUE. + EXIT END IF END DO - CALL neighbor_list_iterator_release(nl_iterator) - - ! second, extract the local list to an array - ALLOCATE (local_list(2*local_list_length)) - local_list(:) = 0 - local_list_length = 0 - CALL neighbor_list_iterator_create(nl_iterator2, sab_almo) - DO WHILE (neighbor_list_iterate(nl_iterator2) == 0) - CALL get_iterator_info(nl_iterator2, & - iatom=iatom2, jatom=jatom2) - local_list(2*local_list_length + 1) = iatom2 - local_list(2*local_list_length + 2) = jatom2 - local_list_length = local_list_length + 1 - END DO ! end loop over pairs of atoms - CALL neighbor_list_iterator_release(nl_iterator2) - - ! third, communicate local length to the other nodes - ALLOCATE (list_length_cpu(nNodes), list_offset_cpu(nNodes)) - CALL group%allgather(2*local_list_length, list_length_cpu) - - ! fourth, create a global list - list_offset_cpu(1) = 0 - DO iNode = 2, nNodes - list_offset_cpu(iNode) = list_offset_cpu(iNode - 1) + & - list_length_cpu(iNode - 1) - END DO - global_list_length = list_offset_cpu(nNodes) + list_length_cpu(nNodes) - - ! fifth, communicate all list data - ALLOCATE (global_list(global_list_length)) - CALL group%allgatherv(local_list, global_list, & - list_length_cpu, list_offset_cpu) - DEALLOCATE (list_length_cpu, list_offset_cpu) - DEALLOCATE (local_list) - - ! calculate maximum number of atoms surrounding the domain - ALLOCATE (current_number_neighbors(almo_scf_env%ndomains)) - current_number_neighbors(:) = 0 - global_list_length = global_list_length/2 - DO ipair = 1, global_list_length - iatom2 = global_list(2*(ipair - 1) + 1) - jatom2 = global_list(2*(ipair - 1) + 2) - idomain2 = almo_scf_env%domain_index_of_atom(iatom2) - jdomain2 = almo_scf_env%domain_index_of_atom(jatom2) + IF (.NOT. already_listed) THEN ! add to the list current_number_neighbors(idomain2) = current_number_neighbors(idomain2) + 1 + domain_neighbor_list_excessive(idomain2, current_number_neighbors(idomain2)) = jdomain2 ! add j,i with i,j IF (idomain2 /= jdomain2) THEN current_number_neighbors(jdomain2) = current_number_neighbors(jdomain2) + 1 + domain_neighbor_list_excessive(jdomain2, current_number_neighbors(jdomain2)) = idomain2 END IF - END DO - max_domain_neighbors = MAXVAL(current_number_neighbors) + END IF + END DO ! end loop over pairs of atoms + DEALLOCATE (global_list) - ! use the global atom neighbor list to create a global domain neighbor list - ALLOCATE (domain_neighbor_list_excessive(ndomains, max_domain_neighbors)) - current_number_neighbors(:) = 1 - DO ipair = 1, ndomains - domain_neighbor_list_excessive(ipair, 1) = ipair - END DO - DO ipair = 1, global_list_length - iatom2 = global_list(2*(ipair - 1) + 1) - jatom2 = global_list(2*(ipair - 1) + 2) - idomain2 = almo_scf_env%domain_index_of_atom(iatom2) - jdomain2 = almo_scf_env%domain_index_of_atom(jatom2) - already_listed = .FALSE. - DO ineighbor = 1, current_number_neighbors(idomain2) - IF (domain_neighbor_list_excessive(idomain2, ineighbor) == jdomain2) THEN - already_listed = .TRUE. - EXIT - END IF - END DO - IF (.NOT. already_listed) THEN - ! add to the list - current_number_neighbors(idomain2) = current_number_neighbors(idomain2) + 1 - domain_neighbor_list_excessive(idomain2, current_number_neighbors(idomain2)) = jdomain2 - ! add j,i with i,j - IF (idomain2 /= jdomain2) THEN - current_number_neighbors(jdomain2) = current_number_neighbors(jdomain2) + 1 - domain_neighbor_list_excessive(jdomain2, current_number_neighbors(jdomain2)) = idomain2 - END IF - END IF - END DO ! end loop over pairs of atoms - DEALLOCATE (global_list) + max_domain_neighbors = MAXVAL(current_number_neighbors) + ALLOCATE (domain_neighbor_list(ndomains, max_domain_neighbors)) + domain_neighbor_list(:, :) = 0 + domain_neighbor_list(:, :) = domain_neighbor_list_excessive(:, 1:max_domain_neighbors) + DEALLOCATE (domain_neighbor_list_excessive) - max_domain_neighbors = MAXVAL(current_number_neighbors) - ALLOCATE (domain_neighbor_list(ndomains, max_domain_neighbors)) - domain_neighbor_list(:, :) = 0 - domain_neighbor_list(:, :) = domain_neighbor_list_excessive(:, 1:max_domain_neighbors) - DEALLOCATE (domain_neighbor_list_excessive) + ALLOCATE (almo_scf_env%domain_map(ispin)%index1(ndomains)) + ALLOCATE (almo_scf_env%domain_map(ispin)%pairs(max_domain_neighbors*ndomains, 2)) + almo_scf_env%domain_map(ispin)%pairs(:, :) = 0 + almo_scf_env%domain_map(ispin)%index1(:) = 0 + domain_map_local_entries = 0 - ALLOCATE (almo_scf_env%domain_map(ispin)%index1(ndomains)) - ALLOCATE (almo_scf_env%domain_map(ispin)%pairs(max_domain_neighbors*ndomains, 2)) - almo_scf_env%domain_map(ispin)%pairs(:, :) = 0 - almo_scf_env%domain_map(ispin)%index1(:) = 0 - domain_map_local_entries = 0 + ! RZK-warning intermediate [0,1] quencher values are ill-defined + ! for molecules (not continuous and conceptually inadequate) - ! RZK-warning intermediate [0,1] quencher values are ill-defined - ! for molecules (not continuous and conceptually inadequate) + CALL dbcsr_get_info(almo_scf_env%quench_t(ispin), & + row_blk_size=row_blk_size, col_blk_size=col_blk_size) + ! O(N) loop over domain pairs + DO row = 1, nblkrows_tot + DO col = 1, current_number_neighbors(row) + tr = .FALSE. + iblock_row = row + iblock_col = domain_neighbor_list(row, col) + CALL dbcsr_get_stored_coordinates(almo_scf_env%quench_t(ispin), & + iblock_row, iblock_col, hold) - CALL dbcsr_get_info(almo_scf_env%quench_t(ispin), & - row_blk_size=row_blk_size, col_blk_size=col_blk_size) - ! O(N) loop over domain pairs - DO row = 1, nblkrows_tot - DO col = 1, current_number_neighbors(row) - tr = .FALSE. - iblock_row = row - iblock_col = domain_neighbor_list(row, col) - CALL dbcsr_get_stored_coordinates(almo_scf_env%quench_t(ispin), & - iblock_row, iblock_col, hold) + IF (hold == mynode) THEN - IF (hold == mynode) THEN + ! Translate indices of distribution blocks to indices of domain blocks + ! Rows are AOs + domain_row = almo_scf_env%domain_index_of_ao_block(iblock_row) + ! Columns are electrons (i.e. MOs) + domain_col = almo_scf_env%domain_index_of_mo_block(iblock_col) - ! Translate indices of distribution blocks to indices of domain blocks - ! Rows are AOs - domain_row = almo_scf_env%domain_index_of_ao_block(iblock_row) - ! Columns are electrons (i.e. MOs) - domain_col = almo_scf_env%domain_index_of_mo_block(iblock_col) + SELECT CASE (almo_scf_env%constraint_type) + CASE (almo_constraint_block_diagonal) - SELECT CASE (almo_scf_env%constraint_type) - CASE (almo_constraint_block_diagonal) + block_active = .FALSE. + ! type of electron groups + IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN - block_active = .FALSE. - ! type of electron groups - IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN - - ! type of ao domains - IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN - - ! ao domains are molecular / electron groups are molecular - IF (domain_row == domain_col) THEN - block_active = .TRUE. - END IF - - ELSE ! ao domains are atomic - - ! ao domains are atomic / electron groups are molecular - CPABORT("Illegal: atomic domains and molecular groups") + ! type of ao domains + IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN + ! ao domains are molecular / electron groups are molecular + IF (domain_row == domain_col) THEN + block_active = .TRUE. END IF - ELSE ! electron groups are atomic + ELSE ! ao domains are atomic - ! type of ao domains - IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN + ! ao domains are atomic / electron groups are molecular + CPABORT("Illegal: atomic domains and molecular groups") - ! ao domains are molecular / electron groups are atomic - CPABORT("Illegal: molecular domains and atomic groups") + END IF + ELSE ! electron groups are atomic + + ! type of ao domains + IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN + + ! ao domains are molecular / electron groups are atomic + CPABORT("Illegal: molecular domains and atomic groups") + + ELSE + + ! ao domains are atomic / electron groups are atomic + IF (domain_row == domain_col) THEN + block_active = .TRUE. + END IF + + END IF + + END IF ! end type of electron groups + + IF (block_active) THEN + + ALLOCATE (new_block(row_blk_size(iblock_row), col_blk_size(iblock_col))) + new_block(:, :) = 1.0_dp + CALL dbcsr_put_block(almo_scf_env%quench_t(ispin), iblock_row, iblock_col, new_block) + DEALLOCATE (new_block) + + IF (domain_map_local_entries >= max_domain_neighbors*almo_scf_env%ndomains) THEN + CPABORT("weird... max_domain_neighbors is exceeded") + END IF + almo_scf_env%domain_map(ispin)%pairs(domain_map_local_entries + 1, 1) = iblock_row + almo_scf_env%domain_map(ispin)%pairs(domain_map_local_entries + 1, 2) = iblock_col + domain_map_local_entries = domain_map_local_entries + 1 + + END IF + + CASE (almo_constraint_ao_overlap) + + ! type of electron groups + IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN + + ! type of ao domains + IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN + + ! ao domains are molecular / electron groups are molecular + + ! compute the maximum overlap between the atoms of the two molecules + CALL dbcsr_get_block_p(matrix_s_sym, iblock_row, iblock_col, p_old_block, found) + IF (found) THEN + ! CPErrorMessage(cp_failure_level,routineP,"S block not found") + ! CPPrecondition(.FALSE.,cp_failure_level,routineP,failure) + overlap = MAXVAL(ABS(p_old_block)) ELSE - - ! ao domains are atomic / electron groups are atomic - IF (domain_row == domain_col) THEN - block_active = .TRUE. - END IF - + overlap = 0.0_dp END IF - END IF ! end type of electron groups + ELSE ! ao domains are atomic - IF (block_active) THEN + ! ao domains are atomic / electron groups are molecular + ! overlap_between_atom_and_molecule(atom=domain_row,molecule=domain_col) + CPABORT("atomic domains and molecular groups - NYI") - ALLOCATE (new_block(row_blk_size(iblock_row), col_blk_size(iblock_col))) + END IF + + ELSE ! electron groups are atomic + + ! type of ao domains + IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN + + ! ao domains are molecular / electron groups are atomic + ! overlap_between_atom_and_molecule(atom=domain_col,molecule=domain_row) + CPABORT("molecular domains and atomic groups - NYI") + + ELSE + + ! ao domains are atomic / electron groups are atomic + ! compute max overlap between atoms: domain_row and domain_col + CALL dbcsr_get_block_p(matrix_s_sym, iblock_row, iblock_col, p_old_block, found) + IF (found) THEN + ! CPErrorMessage(cp_failure_level,routineP,"S block not found") + ! CPPrecondition(.FALSE.,cp_failure_level,routineP,failure) + overlap = MAXVAL(ABS(p_old_block)) + ELSE + overlap = 0.0_dp + END IF + + END IF + + END IF ! end type of electron groups + + s0 = -LOG10(ABS(almo_scf_env%quencher_s0)) + s1 = -LOG10(ABS(almo_scf_env%quencher_s1)) + IF (overlap == 0.0_dp) THEN + overlap = -LOG10(ABS(almo_scf_env%eps_filter)) + 100.0_dp + ELSE + overlap = -LOG10(overlap) + END IF + IF (s0 < 0.0_dp) THEN + CPABORT("S0 is less than zero") + END IF + IF (s1 <= 0.0_dp) THEN + CPABORT("S1 is less than or equal to zero") + END IF + IF (s0 >= s1) THEN + CPABORT("S0 is greater than or equal to S1") + END IF + + ! Fill in non-zero blocks if AOs are close to the electron center + IF (overlap < s1) THEN + ALLOCATE (new_block(row_blk_size(iblock_row), col_blk_size(iblock_col))) + IF (overlap <= s0) THEN new_block(:, :) = 1.0_dp - CALL dbcsr_put_block(almo_scf_env%quench_t(ispin), iblock_row, iblock_col, new_block) - DEALLOCATE (new_block) + !WRITE(*,'(A15,2I7,3F8.3,E11.3)') "INTRA-BLOCKS: ",& + ! iblock_col, iblock_row, s0, s1, overlap, new_block(1,1) + ELSE + new_block(:, :) = 1.0_dp/(1.0_dp + EXP(-(s0 - s1)/(s0 - overlap) - (s0 - s1)/(overlap - s1))) + !WRITE(*,'(A15,2I7,3F8.3,E11.3)') "INTER-BLOCKS: ",& + ! iblock_col, iblock_row, s0, s1, overlap, new_block(1,1) + END IF + IF (ABS(new_block(1, 1)) > ABS(almo_scf_env%eps_filter)) THEN IF (domain_map_local_entries >= max_domain_neighbors*almo_scf_env%ndomains) THEN CPABORT("weird... max_domain_neighbors is exceeded") END IF almo_scf_env%domain_map(ispin)%pairs(domain_map_local_entries + 1, 1) = iblock_row almo_scf_env%domain_map(ispin)%pairs(domain_map_local_entries + 1, 2) = iblock_col domain_map_local_entries = domain_map_local_entries + 1 - END IF - CASE (almo_constraint_ao_overlap) + CALL dbcsr_put_block(almo_scf_env%quench_t(ispin), iblock_row, iblock_col, new_block) + DEALLOCATE (new_block) - ! type of electron groups - IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN - - ! type of ao domains - IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN - - ! ao domains are molecular / electron groups are molecular - - ! compute the maximum overlap between the atoms of the two molecules - CALL dbcsr_get_block_p(matrix_s_sym, iblock_row, iblock_col, p_old_block, found) - IF (found) THEN - overlap = MAXVAL(ABS(p_old_block)) - ELSE - overlap = 0.0_dp - END IF - - ELSE ! ao domains are atomic - - ! ao domains are atomic / electron groups are molecular - ! overlap_between_atom_and_molecule(atom=domain_row,molecule=domain_col) - CPABORT("atomic domains and molecular groups - NYI") - - END IF - - ELSE ! electron groups are atomic - - ! type of ao domains - IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN - - ! ao domains are molecular / electron groups are atomic - ! overlap_between_atom_and_molecule(atom=domain_col,molecule=domain_row) - CPABORT("molecular domains and atomic groups - NYI") - - ELSE - - ! ao domains are atomic / electron groups are atomic - ! compute max overlap between atoms: domain_row and domain_col - CALL dbcsr_get_block_p(matrix_s_sym, iblock_row, iblock_col, p_old_block, found) - IF (found) THEN - overlap = MAXVAL(ABS(p_old_block)) - ELSE - overlap = 0.0_dp - END IF - - END IF - - END IF ! end type of electron groups - - s0 = -LOG10(ABS(almo_scf_env%quencher_s0)) - s1 = -LOG10(ABS(almo_scf_env%quencher_s1)) - IF (overlap == 0.0_dp) THEN - overlap = -LOG10(ABS(almo_scf_env%eps_filter)) + 100.0_dp - ELSE - overlap = -LOG10(overlap) - END IF - IF (s0 < 0.0_dp) THEN - CPABORT("S0 is less than zero") - END IF - IF (s1 <= 0.0_dp) THEN - CPABORT("S1 is less than or equal to zero") - END IF - IF (s0 >= s1) THEN - CPABORT("S0 is greater than or equal to S1") - END IF - - ! Fill in non-zero blocks if AOs are close to the electron center - IF (overlap < s1) THEN - ALLOCATE (new_block(row_blk_size(iblock_row), col_blk_size(iblock_col))) - IF (overlap <= s0) THEN - new_block(:, :) = 1.0_dp - ELSE - new_block(:, :) = 1.0_dp/(1.0_dp + EXP(-(s0 - s1)/(s0 - overlap) - (s0 - s1)/(overlap - s1))) - END IF - - IF (ABS(new_block(1, 1)) > ABS(almo_scf_env%eps_filter)) THEN - IF (domain_map_local_entries >= max_domain_neighbors*almo_scf_env%ndomains) THEN - CPABORT("weird... max_domain_neighbors is exceeded") - END IF - almo_scf_env%domain_map(ispin)%pairs(domain_map_local_entries + 1, 1) = iblock_row - almo_scf_env%domain_map(ispin)%pairs(domain_map_local_entries + 1, 2) = iblock_col - domain_map_local_entries = domain_map_local_entries + 1 - END IF - - CALL dbcsr_put_block(almo_scf_env%quench_t(ispin), iblock_row, iblock_col, new_block) - DEALLOCATE (new_block) - - END IF - - CASE (almo_constraint_distance) - - ! type of electron groups - IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN - - ! type of ao domains - IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN - - ! ao domains are molecular / electron groups are molecular - - ! compute distance between molecules: domain_row and domain_col - ! distance between molecules is defined as the smallest - ! distance among all atom pairs - IF (domain_row == domain_col) THEN - distance = 0.0_dp - contact_atom_1 = first_atom_of_molecule(domain_row) - contact_atom_2 = first_atom_of_molecule(domain_col) - ELSE - distance_squared = 1.0E+100_dp - contact_atom_1 = -1 - contact_atom_2 = -1 - DO iatom = first_atom_of_molecule(domain_row), last_atom_of_molecule(domain_row) - DO jatom = first_atom_of_molecule(domain_col), last_atom_of_molecule(domain_col) - rab(:) = pbc(particle_set(iatom)%r(:), particle_set(jatom)%r(:), cell) - trial_distance_squared = rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3) - IF (trial_distance_squared < distance_squared) THEN - distance_squared = trial_distance_squared - contact_atom_1 = iatom - contact_atom_2 = jatom - END IF - END DO ! jatom - END DO ! iatom - CPASSERT(contact_atom_1 > 0) - distance = SQRT(distance_squared) - END IF - - ELSE ! ao domains are atomic - - ! ao domains are atomic / electron groups are molecular - !distance_between_atom_and_molecule(atom=domain_row,molecule=domain_col) - CPABORT("atomic domains and molecular groups - NYI") - - END IF - - ELSE ! electron groups are atomic - - ! type of ao domains - IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN - - ! ao domains are molecular / electron groups are atomic - !distance_between_atom_and_molecule(atom=domain_col,molecule=domain_row) - CPABORT("molecular domains and atomic groups - NYI") - - ELSE - - ! ao domains are atomic / electron groups are atomic - ! compute distance between atoms: domain_row and domain_col - rab(:) = pbc(particle_set(domain_row)%r(:), particle_set(domain_col)%r(:), cell) - distance = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)) - contact_atom_1 = domain_row - contact_atom_2 = domain_col - - END IF - - END IF ! end type of electron groups - - ! get atomic radii to compute distance cutoff threshold - IF (almo_scf_env%quencher_radius_type == do_bondparm_covalent) THEN - CALL get_atomic_kind(atomic_kind=particle_set(contact_atom_1)%atomic_kind, & - rcov=contact1_radius) - CALL get_atomic_kind(atomic_kind=particle_set(contact_atom_2)%atomic_kind, & - rcov=contact2_radius) - ELSE IF (almo_scf_env%quencher_radius_type == do_bondparm_vdw) THEN - CALL get_atomic_kind(atomic_kind=particle_set(contact_atom_1)%atomic_kind, & - rvdw=contact1_radius) - CALL get_atomic_kind(atomic_kind=particle_set(contact_atom_2)%atomic_kind, & - rvdw=contact2_radius) - ELSE - CPABORT("Illegal quencher_radius_type") - END IF - contact1_radius = cp_unit_to_cp2k(contact1_radius, "angstrom") - contact2_radius = cp_unit_to_cp2k(contact2_radius, "angstrom") - - !RZK-warning the procedure is faulty for molecules: - ! the closest contacts should be found using - ! the element specific radii - - ! compute inner and outer cutoff radii - r0 = almo_scf_env%quencher_r0_factor*(contact1_radius + contact2_radius) - !+almo_scf_env%quencher_r0_shift - r1 = almo_scf_env%quencher_r1_factor*(contact1_radius + contact2_radius) - !+almo_scf_env%quencher_r1_shift - - IF (r0 < 0.0_dp) THEN - CPABORT("R0 is less than zero") - END IF - IF (r1 <= 0.0_dp) THEN - CPABORT("R1 is less than or equal to zero") - END IF - IF (r0 > r1) THEN - CPABORT("R0 is greater than or equal to R1") - END IF - - ! Fill in non-zero blocks if AOs are close to the electron center - IF (distance < r1) THEN - ALLOCATE (new_block(row_blk_size(iblock_row), col_blk_size(iblock_col))) - IF (distance <= r0) THEN - new_block(:, :) = 1.0_dp - ELSE - ! remove the intermediate values from the quencher temporarily - CPABORT("distance > r0 not yet validated") ! Unexplained in https://github.com/cp2k/cp2k/pull/5345 - new_block(:, :) = 1.0_dp/(1.0_dp + EXP((r1 - r0)/(r0 - distance) + (r1 - r0)/(r1 - distance))) - END IF - - IF (ABS(new_block(1, 1)) > ABS(almo_scf_env%eps_filter)) THEN - IF (domain_map_local_entries >= max_domain_neighbors*almo_scf_env%ndomains) THEN - CPABORT("weird... max_domain_neighbors is exceeded") - END IF - almo_scf_env%domain_map(ispin)%pairs(domain_map_local_entries + 1, 1) = iblock_row - almo_scf_env%domain_map(ispin)%pairs(domain_map_local_entries + 1, 2) = iblock_col - domain_map_local_entries = domain_map_local_entries + 1 - END IF - - CALL dbcsr_put_block(almo_scf_env%quench_t(ispin), iblock_row, iblock_col, new_block) - DEALLOCATE (new_block) - END IF - - CASE DEFAULT - CPABORT("Illegal constraint type") - END SELECT - - END IF ! mynode - - END DO - END DO ! end O(N) loop over pairs - - DEALLOCATE (domain_neighbor_list) - DEALLOCATE (current_number_neighbors) - - CALL dbcsr_finalize(almo_scf_env%quench_t(ispin)) - - CALL dbcsr_filter(almo_scf_env%quench_t(ispin), & - almo_scf_env%eps_filter) - - ! check that both domain_map and quench_t have the same number of entries - nblks = dbcsr_get_num_blocks(almo_scf_env%quench_t(ispin)) - IF (nblks /= domain_map_local_entries) THEN - CPABORT("number of blocks is wrong") - END IF - - ! first, communicate map sizes on the other nodes - ALLOCATE (domain_entries_cpu(nNodes), offset_for_cpu(nNodes)) - CALL group%allgather(2*domain_map_local_entries, domain_entries_cpu) - - ! second, create - offset_for_cpu(1) = 0 - DO iNode = 2, nNodes - offset_for_cpu(iNode) = offset_for_cpu(iNode - 1) + & - domain_entries_cpu(iNode - 1) - END DO - global_entries = offset_for_cpu(nNodes) + domain_entries_cpu(nNodes) - - ! communicate all entries - ALLOCATE (domain_map_global(global_entries)) - ALLOCATE (domain_map_local(2*domain_map_local_entries)) - DO ientry = 1, domain_map_local_entries - domain_map_local(2*(ientry - 1) + 1) = almo_scf_env%domain_map(ispin)%pairs(ientry, 1) - domain_map_local(2*ientry) = almo_scf_env%domain_map(ispin)%pairs(ientry, 2) - END DO - CALL group%allgatherv(domain_map_local, domain_map_global, & - domain_entries_cpu, offset_for_cpu) - DEALLOCATE (domain_entries_cpu, offset_for_cpu) - DEALLOCATE (domain_map_local) - - DEALLOCATE (almo_scf_env%domain_map(ispin)%index1) - DEALLOCATE (almo_scf_env%domain_map(ispin)%pairs) - ALLOCATE (almo_scf_env%domain_map(ispin)%index1(ndomains)) - ALLOCATE (almo_scf_env%domain_map(ispin)%pairs(global_entries/2, 2)) - almo_scf_env%domain_map(ispin)%pairs(:, :) = 0 - almo_scf_env%domain_map(ispin)%index1(:) = 0 - - ! unpack the received data into a local variable - ! since we do not know the maximum global number of neighbors - ! try one. if fails increase the maximum number and try again - ! until it succeeds - max_neig = max_domain_neighbors - max_neig_fails = .TRUE. - max_neig_loop: DO WHILE (max_neig_fails) - ALLOCATE (domain_grid(almo_scf_env%ndomains, 0:max_neig)) - domain_grid(:, :) = 0 - ! init the number of collected neighbors - domain_grid(:, 0) = 1 - ! loop over the records - global_entries = global_entries/2 - DO ientry = 1, global_entries - ! get the center - grid1 = domain_map_global(2*ientry) - ! get the neighbor - ineig = domain_map_global(2*(ientry - 1) + 1) - ! check boundaries - IF (domain_grid(grid1, 0) > max_neig) THEN - ! this neighbor will overstep the boundaries - ! stop the trial and increase the max number of neighbors - DEALLOCATE (domain_grid) - max_neig = max_neig*2 - CYCLE max_neig_loop - END IF - ! for the current center loop over the collected neighbors - ! to insert the current record in a numerical order - delayed_increment = .FALSE. - DO igrid = 1, domain_grid(grid1, 0) - ! compare the current neighbor with that already in the 'book' - IF (ineig < domain_grid(grid1, igrid)) THEN - ! if this one is smaller then insert it here and pick up the one - ! from the book to continue inserting - neig_temp = ineig - ineig = domain_grid(grid1, igrid) - domain_grid(grid1, igrid) = neig_temp - ELSE - IF (domain_grid(grid1, igrid) == 0) THEN - ! got the empty slot now - insert the record - domain_grid(grid1, igrid) = ineig - ! increase the record counter but do it outside the loop - delayed_increment = .TRUE. - END IF END IF - END DO - IF (delayed_increment) THEN - domain_grid(grid1, 0) = domain_grid(grid1, 0) + 1 + + CASE (almo_constraint_distance) + + ! type of electron groups + IF (almo_scf_env%domain_layout_mos == almo_domain_layout_molecular) THEN + + ! type of ao domains + IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN + + ! ao domains are molecular / electron groups are molecular + + ! compute distance between molecules: domain_row and domain_col + ! distance between molecules is defined as the smallest + ! distance among all atom pairs + IF (domain_row == domain_col) THEN + distance = 0.0_dp + contact_atom_1 = first_atom_of_molecule(domain_row) + contact_atom_2 = first_atom_of_molecule(domain_col) + ELSE + distance_squared = 1.0E+100_dp + contact_atom_1 = -1 + contact_atom_2 = -1 + DO iatom = first_atom_of_molecule(domain_row), last_atom_of_molecule(domain_row) + DO jatom = first_atom_of_molecule(domain_col), last_atom_of_molecule(domain_col) + rab(:) = pbc(particle_set(iatom)%r(:), particle_set(jatom)%r(:), cell) + trial_distance_squared = rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3) + IF (trial_distance_squared < distance_squared) THEN + distance_squared = trial_distance_squared + contact_atom_1 = iatom + contact_atom_2 = jatom + END IF + END DO ! jatom + END DO ! iatom + CPASSERT(contact_atom_1 > 0) + distance = SQRT(distance_squared) + END IF + + ELSE ! ao domains are atomic + + ! ao domains are atomic / electron groups are molecular + !distance_between_atom_and_molecule(atom=domain_row,molecule=domain_col) + CPABORT("atomic domains and molecular groups - NYI") + + END IF + + ELSE ! electron groups are atomic + + ! type of ao domains + IF (almo_scf_env%domain_layout_aos == almo_domain_layout_molecular) THEN + + ! ao domains are molecular / electron groups are atomic + !distance_between_atom_and_molecule(atom=domain_col,molecule=domain_row) + CPABORT("molecular domains and atomic groups - NYI") + + ELSE + + ! ao domains are atomic / electron groups are atomic + ! compute distance between atoms: domain_row and domain_col + rab(:) = pbc(particle_set(domain_row)%r(:), particle_set(domain_col)%r(:), cell) + distance = SQRT(rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)) + contact_atom_1 = domain_row + contact_atom_2 = domain_col + + END IF + + END IF ! end type of electron groups + + ! get atomic radii to compute distance cutoff threshold + IF (almo_scf_env%quencher_radius_type == do_bondparm_covalent) THEN + CALL get_atomic_kind(atomic_kind=particle_set(contact_atom_1)%atomic_kind, & + rcov=contact1_radius) + CALL get_atomic_kind(atomic_kind=particle_set(contact_atom_2)%atomic_kind, & + rcov=contact2_radius) + ELSE IF (almo_scf_env%quencher_radius_type == do_bondparm_vdw) THEN + CALL get_atomic_kind(atomic_kind=particle_set(contact_atom_1)%atomic_kind, & + rvdw=contact1_radius) + CALL get_atomic_kind(atomic_kind=particle_set(contact_atom_2)%atomic_kind, & + rvdw=contact2_radius) + ELSE + CPABORT("Illegal quencher_radius_type") + END IF + contact1_radius = cp_unit_to_cp2k(contact1_radius, "angstrom") + contact2_radius = cp_unit_to_cp2k(contact2_radius, "angstrom") + + !RZK-warning the procedure is faulty for molecules: + ! the closest contacts should be found using + ! the element specific radii + + ! compute inner and outer cutoff radii + r0 = almo_scf_env%quencher_r0_factor*(contact1_radius + contact2_radius) + !+almo_scf_env%quencher_r0_shift + r1 = almo_scf_env%quencher_r1_factor*(contact1_radius + contact2_radius) + !+almo_scf_env%quencher_r1_shift + + IF (r0 < 0.0_dp) THEN + CPABORT("R0 is less than zero") + END IF + IF (r1 <= 0.0_dp) THEN + CPABORT("R1 is less than or equal to zero") + END IF + IF (r0 > r1) THEN + CPABORT("R0 is greater than or equal to R1") + END IF + + ! Fill in non-zero blocks if AOs are close to the electron center + IF (distance < r1) THEN + ALLOCATE (new_block(row_blk_size(iblock_row), col_blk_size(iblock_col))) + IF (distance <= r0) THEN + new_block(:, :) = 1.0_dp + !WRITE(*,'(A15,2I7,5F8.3,E11.3)') "INTRA-BLOCKS: ",& + ! iblock_col, iblock_row, contact1_radius,& + ! contact2_radius, r0, r1, distance, new_block(1,1) + ELSE + ! remove the intermediate values from the quencher temporarily + CPABORT("") + new_block(:, :) = 1.0_dp/(1.0_dp + EXP((r1 - r0)/(r0 - distance) + (r1 - r0)/(r1 - distance))) + !WRITE(*,'(A15,2I7,5F8.3,E11.3)') "INTER-BLOCKS: ",& + ! iblock_col, iblock_row, contact1_radius,& + ! contact2_radius, r0, r1, distance, new_block(1,1) + END IF + + IF (ABS(new_block(1, 1)) > ABS(almo_scf_env%eps_filter)) THEN + IF (domain_map_local_entries >= max_domain_neighbors*almo_scf_env%ndomains) THEN + CPABORT("weird... max_domain_neighbors is exceeded") + END IF + almo_scf_env%domain_map(ispin)%pairs(domain_map_local_entries + 1, 1) = iblock_row + almo_scf_env%domain_map(ispin)%pairs(domain_map_local_entries + 1, 2) = iblock_col + domain_map_local_entries = domain_map_local_entries + 1 + END IF + + CALL dbcsr_put_block(almo_scf_env%quench_t(ispin), iblock_row, iblock_col, new_block) + DEALLOCATE (new_block) + END IF + + CASE DEFAULT + CPABORT("Illegal constraint type") + END SELECT + + END IF ! mynode + + END DO + END DO ! end O(N) loop over pairs + + DEALLOCATE (domain_neighbor_list) + DEALLOCATE (current_number_neighbors) + + CALL dbcsr_finalize(almo_scf_env%quench_t(ispin)) + !CALL dbcsr_scale(almo_scf_env%quench_t(ispin),& + ! almo_scf_env%envelope_amplitude) + CALL dbcsr_filter(almo_scf_env%quench_t(ispin), & + almo_scf_env%eps_filter) + + ! check that both domain_map and quench_t have the same number of entries + nblks = dbcsr_get_num_blocks(almo_scf_env%quench_t(ispin)) + IF (nblks /= domain_map_local_entries) THEN + CPABORT("number of blocks is wrong") + END IF + + ! first, communicate map sizes on the other nodes + ALLOCATE (domain_entries_cpu(nNodes), offset_for_cpu(nNodes)) + CALL group%allgather(2*domain_map_local_entries, domain_entries_cpu) + + ! second, create + offset_for_cpu(1) = 0 + DO iNode = 2, nNodes + offset_for_cpu(iNode) = offset_for_cpu(iNode - 1) + & + domain_entries_cpu(iNode - 1) + END DO + global_entries = offset_for_cpu(nNodes) + domain_entries_cpu(nNodes) + + ! communicate all entries + ALLOCATE (domain_map_global(global_entries)) + ALLOCATE (domain_map_local(2*domain_map_local_entries)) + DO ientry = 1, domain_map_local_entries + domain_map_local(2*(ientry - 1) + 1) = almo_scf_env%domain_map(ispin)%pairs(ientry, 1) + domain_map_local(2*ientry) = almo_scf_env%domain_map(ispin)%pairs(ientry, 2) + END DO + CALL group%allgatherv(domain_map_local, domain_map_global, & + domain_entries_cpu, offset_for_cpu) + DEALLOCATE (domain_entries_cpu, offset_for_cpu) + DEALLOCATE (domain_map_local) + + DEALLOCATE (almo_scf_env%domain_map(ispin)%index1) + DEALLOCATE (almo_scf_env%domain_map(ispin)%pairs) + ALLOCATE (almo_scf_env%domain_map(ispin)%index1(ndomains)) + ALLOCATE (almo_scf_env%domain_map(ispin)%pairs(global_entries/2, 2)) + almo_scf_env%domain_map(ispin)%pairs(:, :) = 0 + almo_scf_env%domain_map(ispin)%index1(:) = 0 + + ! unpack the received data into a local variable + ! since we do not know the maximum global number of neighbors + ! try one. if fails increase the maximum number and try again + ! until it succeeds + max_neig = max_domain_neighbors + max_neig_fails = .TRUE. + max_neig_loop: DO WHILE (max_neig_fails) + ALLOCATE (domain_grid(almo_scf_env%ndomains, 0:max_neig)) + domain_grid(:, :) = 0 + ! init the number of collected neighbors + domain_grid(:, 0) = 1 + ! loop over the records + global_entries = global_entries/2 + DO ientry = 1, global_entries + ! get the center + grid1 = domain_map_global(2*ientry) + ! get the neighbor + ineig = domain_map_global(2*(ientry - 1) + 1) + ! check boundaries + IF (domain_grid(grid1, 0) > max_neig) THEN + ! this neighbor will overstep the boundaries + ! stop the trial and increase the max number of neighbors + DEALLOCATE (domain_grid) + max_neig = max_neig*2 + CYCLE max_neig_loop + END IF + ! for the current center loop over the collected neighbors + ! to insert the current record in a numerical order + delayed_increment = .FALSE. + DO igrid = 1, domain_grid(grid1, 0) + ! compare the current neighbor with that already in the 'book' + IF (ineig < domain_grid(grid1, igrid)) THEN + ! if this one is smaller then insert it here and pick up the one + ! from the book to continue inserting + neig_temp = ineig + ineig = domain_grid(grid1, igrid) + domain_grid(grid1, igrid) = neig_temp ELSE - ! should not be here - all records must be inserted - CPABORT("all records must be inserted") + IF (domain_grid(grid1, igrid) == 0) THEN + ! got the empty slot now - insert the record + domain_grid(grid1, igrid) = ineig + ! increase the record counter but do it outside the loop + delayed_increment = .TRUE. + END IF END IF END DO - max_neig_fails = .FALSE. - END DO max_neig_loop - DEALLOCATE (domain_map_global) - - ientry = 1 - DO idomain = 1, almo_scf_env%ndomains - DO ineig = 1, domain_grid(idomain, 0) - 1 - almo_scf_env%domain_map(ispin)%pairs(ientry, 1) = domain_grid(idomain, ineig) - almo_scf_env%domain_map(ispin)%pairs(ientry, 2) = idomain - ientry = ientry + 1 - END DO - almo_scf_env%domain_map(ispin)%index1(idomain) = ientry + IF (delayed_increment) THEN + domain_grid(grid1, 0) = domain_grid(grid1, 0) + 1 + ELSE + ! should not be here - all records must be inserted + CPABORT("all records must be inserted") + END IF END DO - DEALLOCATE (domain_grid) + max_neig_fails = .FALSE. + END DO max_neig_loop + DEALLOCATE (domain_map_global) - END DO ! ispin + ientry = 1 + DO idomain = 1, almo_scf_env%ndomains + DO ineig = 1, domain_grid(idomain, 0) - 1 + almo_scf_env%domain_map(ispin)%pairs(ientry, 1) = domain_grid(idomain, ineig) + almo_scf_env%domain_map(ispin)%pairs(ientry, 2) = idomain + ientry = ientry + 1 + END DO + almo_scf_env%domain_map(ispin)%index1(idomain) = ientry + END DO + DEALLOCATE (domain_grid) + + !ENDDO ! ispin IF (almo_scf_env%nspins == 2) THEN CALL dbcsr_copy(almo_scf_env%quench_t(2), & almo_scf_env%quench_t(1)) @@ -1439,6 +1501,23 @@ CONTAINS DEALLOCATE (last_atom_of_molecule) END IF + !mynode = dbcsr_mp_mynode(dbcsr_distribution_mp(& + ! dbcsr_distribution(almo_scf_env%quench_t(ispin)))) + !CALL dbcsr_get_info(almo_scf_env%quench_t(ispin), distribution=dist, & + ! nblkrows_total=nblkrows_tot, nblkcols_total=nblkcols_tot) + !DO row = 1, nblkrows_tot + ! DO col = 1, nblkcols_tot + ! tr = .FALSE. + ! iblock_row = row + ! iblock_col = col + ! CALL dbcsr_get_stored_coordinates(almo_scf_env%quench_t(ispin),& + ! iblock_row, iblock_col, tr, hold) + ! CALL dbcsr_get_block_p(almo_scf_env%quench_t(ispin),& + ! row, col, p_old_block, found) + ! write(*,*) "RST_NOTE:", mynode, row, col, hold, found + ! ENDDO + !ENDDO + CALL timestop(handle) END SUBROUTINE almo_scf_construct_quencher diff --git a/src/almo_scf_types.F b/src/almo_scf_types.F index a75d2577d9..be96aace0b 100644 --- a/src/almo_scf_types.F +++ b/src/almo_scf_types.F @@ -56,12 +56,6 @@ MODULE almo_scf_types END TYPE penalty_type - TYPE fragment_type - - INTEGER :: fragment_parameters = 0, charge = 0, multiplicity = 1 - - END TYPE fragment_type - ! almo-based electronic structure analysis TYPE almo_analysis_type @@ -165,7 +159,7 @@ MODULE almo_scf_types INTEGER, DIMENSION(:), ALLOCATABLE :: charge_of_domain ! Charge of domains INTEGER, DIMENSION(:), ALLOCATABLE :: multiplicity_of_domain - INTEGER, DIMENSION(:), ALLOCATABLE :: activate + ! The matrix contains information about the delocalization of ! alpha and beta electrons. ! Rows denote basis function, columns denote electrons. @@ -382,9 +376,6 @@ MODULE almo_scf_types TYPE(optimizer_options_type) :: opt_xalmo_newton_pcg_solver = optimizer_options_type() TYPE(optimizer_options_type) :: opt_k_pcg = optimizer_options_type() - ! Option for fragment section - TYPE(fragment_type) :: fragment = fragment_type() - ! keywords that control electron delocalization treatment ! RZK-warning: many of these varibles should be collected ! into an optimizer_options_type variable @@ -569,9 +560,8 @@ CONTAINS DO istore = 1, MIN(almo_scf_env%almo_history%istore, almo_scf_env%almo_history%nstore) CALL dbcsr_release(almo_scf_env%almo_history%matrix_p_up_down(ispin, istore)) END DO - IF (almo_scf_env%almo_history%istore > 0) THEN + IF (almo_scf_env%almo_history%istore > 0) & CALL dbcsr_release(almo_scf_env%almo_history%matrix_t(ispin)) - END IF END DO DEALLOCATE (almo_scf_env%almo_history%matrix_p_up_down) DEALLOCATE (almo_scf_env%almo_history%matrix_t) @@ -581,9 +571,8 @@ CONTAINS CALL dbcsr_release(almo_scf_env%xalmo_history%matrix_p_up_down(ispin, istore)) !CALL dbcsr_release(almo_scf_env%xalmo_history%matrix_x(ispin, istore)) END DO - IF (almo_scf_env%xalmo_history%istore > 0) THEN + IF (almo_scf_env%xalmo_history%istore > 0) & CALL dbcsr_release(almo_scf_env%xalmo_history%matrix_t(ispin)) - END IF END DO DEALLOCATE (almo_scf_env%xalmo_history%matrix_p_up_down) !DEALLOCATE (almo_scf_env%xalmo_history%matrix_x) diff --git a/src/aobasis/PACKAGE b/src/aobasis/PACKAGE new file mode 100644 index 0000000000..0ce358ef29 --- /dev/null +++ b/src/aobasis/PACKAGE @@ -0,0 +1,5 @@ +{ + "description": "routines defining and dealing with atomic orbitals on a low level", + "archive": "libcp2kao", + "requires": ["../common", "../input", "../base", "../mpiwrap"], +} diff --git a/src/aobasis/ai_contraction.F b/src/aobasis/ai_contraction.F index 02d87a97e3..cd895d117b 100644 --- a/src/aobasis/ai_contraction.F +++ b/src/aobasis/ai_contraction.F @@ -439,7 +439,7 @@ CONTAINS ELSE qab(ia:ja, ib:jb) = qab(ia:ja, ib:jb) + sab(1:na, 1:nb) END IF - ELSE IF (dir == "OUT" .OR. dir == "out") THEN + ELSEIF (dir == "OUT" .OR. dir == "out") THEN ! SAB <= QAB(block) ja = ia + na - 1 jb = ib + nb - 1 @@ -449,7 +449,7 @@ CONTAINS sab(1:na, 1:nb) = sab(1:na, 1:nb) + qab(ia:ja, ib:jb) END IF ELSE - CPABORT("Direction should be in or out when copying a block of matrix") + CPABORT("") END IF END SUBROUTINE block_add_ab diff --git a/src/aobasis/ai_contraction_sphi.F b/src/aobasis/ai_contraction_sphi.F index 21560f953e..06eac73fcf 100644 --- a/src/aobasis/ai_contraction_sphi.F +++ b/src/aobasis/ai_contraction_sphi.F @@ -15,9 +15,14 @@ MODULE ai_contraction_sphi USE kinds, ONLY: dp, int_8 -#if defined(__LIBXS) - USE LIBXS_JIT, ONLY: libxs_gemm_config_t, libxs_gemm_dispatch, & - libxs_gemm_call, LIBXS_DATATYPE_F64, C_LOC +#if defined(__LIBXSMM) + USE libxsmm, ONLY: LIBXSMM_PREFETCH_NONE, & + libxsmm_blasint_kind, & + libxsmm_dgemm, & + libxsmm_dispatch, & + libxsmm_available, & + libxsmm_dmmcall, & + libxsmm_dmmfunction #endif #include "../base/base_uses.f90" @@ -225,10 +230,10 @@ CONTAINS ! ************************************************************************************************** !> \brief 3-center contraction routine from primitive cartesian Gaussians to spherical Gaussian -!> functions using BLAS dgemm. +!> functions; can use LIBXSMM (falls back to BLAS otherwise). !> Requires pre-transposition of the sphi_a array. The call-side shall DEALLOCATE buffers !> end of scope or after last use. This function ALLOCATEs or grows the work buffers -!> as necessary. +!> as necessary. LIBXSMM may be initialized upfront (elsewhere). !> \param abcint contracted integrals !> \param sabc uncontracted integrals !> \param sphi_a assumed to have dimensions nsgfa x ncoa @@ -249,10 +254,10 @@ CONTAINS nsgfa, nsgfb, nsgfc, cpp_buffer, ccp_buffer, prefac, pstfac) REAL(KIND=dp), DIMENSION(:, :, :) :: abcint - REAL(KIND=dp), DIMENSION(*), INTENT(IN), TARGET :: sabc - REAL(KIND=dp), DIMENSION(:, :), CONTIGUOUS, INTENT(IN), TARGET :: sphi_a, sphi_b, sphi_c + REAL(KIND=dp), DIMENSION(*), INTENT(IN) :: sabc + REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: sphi_a, sphi_b, sphi_c INTEGER, INTENT(IN) :: ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc - REAL(KIND=dp), DIMENSION(:), ALLOCATABLE, TARGET :: cpp_buffer, ccp_buffer + REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: cpp_buffer, ccp_buffer REAL(KIND=dp), INTENT(IN), OPTIONAL :: prefac, pstfac CHARACTER(LEN=*), PARAMETER :: routineN = 'abc_contract_xsmm' @@ -261,9 +266,8 @@ CONTAINS INTEGER(KIND=int_8) :: cpp_size, ccp_size INTEGER :: handle, i LOGICAL :: ab_first -#if defined(__LIBXS) - TYPE(libxs_gemm_config_t) :: cfg1, cfg2 - INTEGER :: rc1, rc2 +#if defined(__LIBXSMM) + TYPE(libxsmm_dmmfunction) :: xmm1, xmm2 #endif CALL timeset(routineN, handle) @@ -298,52 +302,50 @@ CONTAINS ALLOCATE (cpp_buffer(cpp_size)) END IF -#if defined(__LIBXS) - IF (ab_first) THEN - rc1 = libxs_gemm_dispatch(cfg1, LIBXS_DATATYPE_F64, 'N', 'N', & - nsgfa, ncob, ncoa, nsgfa, ncoa, nsgfa, 1.0D0, 0.0D0) - rc2 = libxs_gemm_dispatch(cfg2, LIBXS_DATATYPE_F64, 'N', 'N', & - nsgfa, nsgfb, ncob, nsgfa, ncob, nsgfa, 1.0D0, 0.0D0) - ELSE - rc1 = libxs_gemm_dispatch(cfg1, LIBXS_DATATYPE_F64, 'N', 'N', & - ncoa, nsgfb, ncob, ncoa, ncob, ncoa, 1.0D0, 0.0D0) - rc2 = libxs_gemm_dispatch(cfg2, LIBXS_DATATYPE_F64, 'N', 'N', & - nsgfa, nsgfb, ncoa, nsgfa, ncoa, nsgfa, 1.0D0, 0.0D0) + ! loop over the last index of the matrix and call LIBXSMM/BLAS to contract over a and b +#if defined(__LIBXSMM) + IF (ab_first) THEN ! (AB)C: dispatch kernels + CALL libxsmm_dispatch(xmm1, nsgfa, ncob, ncoa, beta=0.0_dp, prefetch=LIBXSMM_PREFETCH_NONE) + CALL libxsmm_dispatch(xmm2, nsgfa, nsgfb, ncob, beta=0.0_dp, prefetch=LIBXSMM_PREFETCH_NONE) + ELSE ! A(BC): dispatch kernels + CALL libxsmm_dispatch(xmm1, ncoa, nsgfb, ncob, beta=0.0_dp, prefetch=LIBXSMM_PREFETCH_NONE) + CALL libxsmm_dispatch(xmm2, nsgfa, nsgfb, ncoa, beta=0.0_dp, prefetch=LIBXSMM_PREFETCH_NONE) END IF - IF (0 /= rc1 .AND. 0 /= rc2) THEN - IF (ab_first) THEN - DO i = 0, ncoc - 1 - CALL libxs_gemm_call(cfg1, C_LOC(sphi_a(1, 1)), & - C_LOC(sabc(i*ncoa*ncob + 1)), C_LOC(cpp_buffer(1))) - CALL libxs_gemm_call(cfg2, C_LOC(cpp_buffer(1)), & - C_LOC(sphi_b(1, 1)), C_LOC(ccp_buffer(i*nsgfa*nsgfb + 1))) + + IF (libxsmm_available(xmm1) .AND. libxsmm_available(xmm2)) THEN + IF (ab_first) THEN ! (AB)C + DO i = 0, ncoc - 1 ! contractions over a and b + ! [nsgfa,ncoa] x [ncoa,ncob] -> [nsgfa,ncob] + CALL libxsmm_dmmcall(xmm1, sphi_a, sabc(i*ncoa*ncob + 1), cpp_buffer) + ! [nsgfa,ncob] x [ncob,nsgfb] -> [nsgfa,nsgfb] + CALL libxsmm_dmmcall(xmm2, cpp_buffer, sphi_b, ccp_buffer(i*nsgfa*nsgfb + 1)) END DO - ELSE - DO i = 0, ncoc - 1 - CALL libxs_gemm_call(cfg1, C_LOC(sabc(i*ncoa*ncob + 1)), & - C_LOC(sphi_b(1, 1)), C_LOC(cpp_buffer(1))) - CALL libxs_gemm_call(cfg2, C_LOC(sphi_a(1, 1)), & - C_LOC(cpp_buffer(1)), C_LOC(ccp_buffer(i*nsgfa*nsgfb + 1))) + ELSE ! A(BC) + DO i = 0, ncoc - 1 ! contractions over a and b + ! [ncoa,ncob] x [ncob,nsgfb] -> [ncoa,nsgfb] + CALL libxsmm_dmmcall(xmm1, sabc(i*ncoa*ncob + 1), sphi_b, cpp_buffer) + ! [nsgfa,ncoa] x [ncoa,nsgfb] -> [nsgfa,nsgfb] + CALL libxsmm_dmmcall(xmm2, sphi_a, cpp_buffer, ccp_buffer(i*nsgfa*nsgfb + 1)) END DO END IF ELSE #endif IF (ab_first) THEN ! (AB)C - DO i = 0, ncoc - 1 + DO i = 0, ncoc - 1 ! contractions over a and b CALL dgemm("N", "N", nsgfa, ncob, ncoa, 1.0_dp, sphi_a, nsgfa, sabc(i*ncoa*ncob + 1), & - ncoa, 0.0_dp, cpp_buffer, nsgfa) + ncoa, 0.0_dp, cpp_buffer, nsgfa) ! [nsgfa,ncoa] x [ncoa,ncob] -> [nsgfa,ncob] CALL dgemm("N", "N", nsgfa, nsgfb, ncob, 1.0_dp, cpp_buffer, nsgfa, sphi_b, ncob, 0.0_dp, & - ccp_buffer(i*nsgfa*nsgfb + 1), nsgfa) + ccp_buffer(i*nsgfa*nsgfb + 1), nsgfa) ! [nsgfa,ncob] x [ncob,nsgfb] -> [nsgfa,nsgfb] END DO ELSE ! A(BC) - DO i = 0, ncoc - 1 + DO i = 0, ncoc - 1 ! contractions over a and b CALL dgemm("N", "N", ncoa, nsgfb, ncob, 1.0_dp, sabc(i*ncoa*ncob + 1), ncoa, sphi_b, & - ncob, 0.0_dp, cpp_buffer, ncoa) + ncob, 0.0_dp, cpp_buffer, ncoa) ! [ncoa,ncob] x [ncob,nsgfb] -> [ncoa,nsgfb] CALL dgemm("N", "N", nsgfa, nsgfb, ncoa, 1.0_dp, sphi_a, nsgfa, cpp_buffer, ncoa, 0.0_dp, & - ccp_buffer(i*nsgfa*nsgfb + 1), nsgfa) + ccp_buffer(i*nsgfa*nsgfb + 1), nsgfa) ! [nsgfa,ncoa] x [ncoa,nsgfb] -> [nsgfa,nsgfb] END DO END IF -#if defined(__LIBXS) +#if defined(__LIBXSMM) END IF #endif ! contractions over c: [nsgfa*nsgfb,ncoc] x [ncoc,nsgfc] -> [sgfa*nsgfb,nsgfc] diff --git a/src/aobasis/ai_eri_debug.F b/src/aobasis/ai_eri_debug.F index ea40188793..4838e75ed3 100644 --- a/src/aobasis/ai_eri_debug.F +++ b/src/aobasis/ai_eri_debug.F @@ -128,16 +128,16 @@ CONTAINS IF (dn(1) > 0) THEN IABCD = os(an, bn, cn + i1, dn - i1) - (D(1) - C(1))*os(an, bn, cn, dn - i1) - ELSE IF (dn(2) > 0) THEN + ELSEIF (dn(2) > 0) THEN IABCD = os(an, bn, cn + i2, dn - i2) - (D(2) - C(2))*os(an, bn, cn, dn - i2) - ELSE IF (dn(3) > 0) THEN + ELSEIF (dn(3) > 0) THEN IABCD = os(an, bn, cn + i3, dn - i3) - (D(3) - C(3))*os(an, bn, cn, dn - i3) ELSE IF (bn(1) > 0) THEN IABCD = os(an + i1, bn - i1, cn, dn) - (B(1) - A(1))*os(an, bn - i1, cn, dn) - ELSE IF (bn(2) > 0) THEN + ELSEIF (bn(2) > 0) THEN IABCD = os(an + i2, bn - i2, cn, dn) - (B(2) - A(2))*os(an, bn - i2, cn, dn) - ELSE IF (bn(3) > 0) THEN + ELSEIF (bn(3) > 0) THEN IABCD = os(an + i3, bn - i3, cn, dn) - (B(3) - A(3))*os(an, bn - i3, cn, dn) ELSE IF (cn(1) > 0) THEN @@ -145,12 +145,12 @@ CONTAINS 0.5_dp*an(1)/eta*os(an - i1, bn, cn - i1, dn) + & 0.5_dp*(cn(1) - 1)/eta*os(an, bn, cn - i1 - i1, dn) - & xsi/eta*os(an + i1, bn, cn - i1, dn) - ELSE IF (cn(2) > 0) THEN + ELSEIF (cn(2) > 0) THEN IABCD = ((Q(2) - C(2)) + xsi/eta*(P(2) - A(2)))*os(an, bn, cn - i2, dn) + & 0.5_dp*an(2)/eta*os(an - i2, bn, cn - i2, dn) + & 0.5_dp*(cn(2) - 1)/eta*os(an, bn, cn - i2 - i2, dn) - & xsi/eta*os(an + i2, bn, cn - i2, dn) - ELSE IF (cn(3) > 0) THEN + ELSEIF (cn(3) > 0) THEN IABCD = ((Q(3) - C(3)) + xsi/eta*(P(3) - A(3)))*os(an, bn, cn - i3, dn) + & 0.5_dp*an(3)/eta*os(an - i3, bn, cn - i3, dn) + & 0.5_dp*(cn(3) - 1)/eta*os(an, bn, cn - i3 - i3, dn) - & @@ -161,12 +161,12 @@ CONTAINS (W(1) - P(1))*os(an - i1, bn, cn, dn, m + 1) + & 0.5_dp*(an(1) - 1)/xsi*os(an - i1 - i1, bn, cn, dn, m) - & 0.5_dp*(an(1) - 1)/xsi*rho/xsi*os(an - i1 - i1, bn, cn, dn, m + 1) - ELSE IF (an(2) > 0) THEN + ELSEIF (an(2) > 0) THEN IABCD = (P(2) - A(2))*os(an - i2, bn, cn, dn, m) + & (W(2) - P(2))*os(an - i2, bn, cn, dn, m + 1) + & 0.5_dp*(an(2) - 1)/xsi*os(an - i2 - i2, bn, cn, dn, m) - & 0.5_dp*(an(2) - 1)/xsi*rho/xsi*os(an - i2 - i2, bn, cn, dn, m + 1) - ELSE IF (an(3) > 0) THEN + ELSEIF (an(3) > 0) THEN IABCD = (P(3) - A(3))*os(an - i3, bn, cn, dn, m) + & (W(3) - P(3))*os(an - i3, bn, cn, dn, m + 1) + & 0.5_dp*(an(3) - 1)/xsi*os(an - i3 - i3, bn, cn, dn, m) - & diff --git a/src/aobasis/ai_onecenter.F b/src/aobasis/ai_onecenter.F index 4fc02fb6e0..eeea70059e 100644 --- a/src/aobasis/ai_onecenter.F +++ b/src/aobasis/ai_onecenter.F @@ -257,7 +257,7 @@ CONTAINS DO iq = 1, m SELECT CASE (l) CASE DEFAULT - CPABORT("Only 0, 1, 2, 3, 4, 5, 6 are supported as the value of l in sg_erf") + CPABORT("") CASE (0) ! nothing left to do CASE (1) diff --git a/src/aobasis/ai_os_rr.F b/src/aobasis/ai_os_rr.F index f515ef089e..6c6ebec311 100644 --- a/src/aobasis/ai_os_rr.F +++ b/src/aobasis/ai_os_rr.F @@ -162,7 +162,7 @@ CONTAINS rr(m, coa, 1) = rr(m, coa, 1) + g*REAL(az - 1, dp)*(rr(m, coa2z, 1) - rr(m + 1, coa2z, 1)) END DO END IF - ELSE IF (ay > 0) THEN + ELSEIF (ay > 0) THEN DO m = 0, mmax - la rr(m, coa, 1) = rap(2)*rr(m, coa1y, 1) - rcp(2)*rr(m + 1, coa1y, 1) END DO @@ -171,7 +171,7 @@ CONTAINS rr(m, coa, 1) = rr(m, coa, 1) + g*REAL(ay - 1, dp)*(rr(m, coa2y, 1) - rr(m + 1, coa2y, 1)) END DO END IF - ELSE IF (ax > 0) THEN + ELSEIF (ax > 0) THEN DO m = 0, mmax - la rr(m, coa, 1) = rap(1)*rr(m, coa1x, 1) - rcp(1)*rr(m + 1, coa1x, 1) END DO @@ -181,7 +181,7 @@ CONTAINS END DO END IF ELSE - CPABORT("None of ax, ay, az is positive") + CPABORT("") END IF END DO END DO @@ -225,7 +225,7 @@ CONTAINS rr(m, coa, cob) = rr(m, coa, cob) + g*REAL(az, dp)*(rr(m, coa1z, cob1z) - rr(m + 1, coa1z, cob1z)) END DO END IF - ELSE IF (by > 0) THEN + ELSEIF (by > 0) THEN DO m = 0, mmax - la - lb rr(m, coa, cob) = rbp(2)*rr(m, coa, cob1y) - rcp(2)*rr(m + 1, coa, cob1y) END DO @@ -239,7 +239,7 @@ CONTAINS rr(m, coa, cob) = rr(m, coa, cob) + g*REAL(ay, dp)*(rr(m, coa1y, cob1y) - rr(m + 1, coa1y, cob1y)) END DO END IF - ELSE IF (bx > 0) THEN + ELSEIF (bx > 0) THEN DO m = 0, mmax - la - lb rr(m, coa, cob) = rbp(1)*rr(m, coa, cob1x) - rcp(1)*rr(m + 1, coa, cob1x) END DO @@ -254,7 +254,7 @@ CONTAINS END DO END IF ELSE - CPABORT("None of bx, by, bz is positive") + CPABORT("") END IF END DO END DO diff --git a/src/aobasis/ai_overlap.F b/src/aobasis/ai_overlap.F index a3fe82c3e1..29b7a50a38 100644 --- a/src/aobasis/ai_overlap.F +++ b/src/aobasis/ai_overlap.F @@ -2050,12 +2050,12 @@ CONTAINS DO l = 0, la IF (l == 0) THEN fun(:, l) = z_one - ELSE IF (l == 1) THEN + ELSEIF (l == 1) THEN fun(:, l) = CMPLX(0.0_dp, 0.5_dp*oa*gval(:), KIND=dp) - ELSE IF (l == 2) THEN + ELSEIF (l == 2) THEN fun(:, l) = CMPLX(-(0.5_dp*oa*gval(:))**2, 0.0_dp, KIND=dp) fun(:, l) = fun(:, l) + CMPLX(0.5_dp*oa, 0.0_dp, KIND=dp) - ELSE IF (l == 3) THEN + ELSEIF (l == 3) THEN fun(:, l) = CMPLX(0.0_dp, -(0.5_dp*oa*gval(:))**3, KIND=dp) fun(:, l) = fun(:, l) + CMPLX(0.0_dp, 0.75_dp*oa*oa*gval(:), KIND=dp) ELSE @@ -2065,12 +2065,12 @@ CONTAINS DO l = 0, lb IF (l == 0) THEN gun(:, l) = z_one - ELSE IF (l == 1) THEN + ELSEIF (l == 1) THEN gun(:, l) = CMPLX(0.0_dp, 0.5_dp*ob*gval(:), KIND=dp) - ELSE IF (l == 2) THEN + ELSEIF (l == 2) THEN gun(:, l) = CMPLX(-(0.5_dp*ob*gval(:))**2, 0.0_dp, KIND=dp) gun(:, l) = gun(:, l) + CMPLX(0.5_dp*ob, 0.0_dp, KIND=dp) - ELSE IF (l == 3) THEN + ELSEIF (l == 3) THEN gun(:, l) = CMPLX(0.0_dp, -(0.5_dp*ob*gval(:))**3, KIND=dp) gun(:, l) = gun(:, l) + CMPLX(0.0_dp, 0.75_dp*ob*ob*gval(:), KIND=dp) ELSE diff --git a/src/aobasis/ai_overlap3_debug.F b/src/aobasis/ai_overlap3_debug.F index 76c062b1e8..2be04a16d7 100644 --- a/src/aobasis/ai_overlap3_debug.F +++ b/src/aobasis/ai_overlap3_debug.F @@ -99,25 +99,25 @@ CONTAINS IF (bn(1) > 0) THEN IACB = os_overlap3(an, cn + i1, bn - i1) + (C(1) - B(1))*os_overlap3(an, cn, bn - i1) - ELSE IF (bn(2) > 0) THEN + ELSEIF (bn(2) > 0) THEN IACB = os_overlap3(an, cn + i2, bn - i2) + (C(2) - B(2))*os_overlap3(an, cn, bn - i2) - ELSE IF (bn(3) > 0) THEN + ELSEIF (bn(3) > 0) THEN IACB = os_overlap3(an, cn + i3, bn - i3) + (C(3) - B(3))*os_overlap3(an, cn, bn - i3) ELSE IF (cn(1) > 0) THEN IACB = os_overlap3(an + i1, cn - i1, bn) + (A(1) - C(1))*os_overlap3(an, cn - i1, bn) - ELSE IF (cn(2) > 0) THEN + ELSEIF (cn(2) > 0) THEN IACB = os_overlap3(an + i2, cn - i2, bn) + (A(2) - C(2))*os_overlap3(an, cn - i2, bn) - ELSE IF (cn(3) > 0) THEN + ELSEIF (cn(3) > 0) THEN IACB = os_overlap3(an + i3, cn - i3, bn) + (A(3) - C(3))*os_overlap3(an, cn - i3, bn) ELSE IF (an(1) > 0) THEN IACB = (G(1) - A(1))*os_overlap3(an - i1, cn, bn) + & 0.5_dp*(an(1) - 1)/(xsi + xc)*os_overlap3(an - i1 - i1, cn, bn) - ELSE IF (an(2) > 0) THEN + ELSEIF (an(2) > 0) THEN IACB = (G(2) - A(2))*os_overlap3(an - i2, cn, bn) + & 0.5_dp*(an(2) - 1)/(xsi + xc)*os_overlap3(an - i2 - i2, cn, bn) - ELSE IF (an(3) > 0) THEN + ELSEIF (an(3) > 0) THEN IACB = (G(3) - A(3))*os_overlap3(an - i3, cn, bn) + & 0.5_dp*(an(3) - 1)/(xsi + xc)*os_overlap3(an - i3 - i3, cn, bn) ELSE diff --git a/src/aobasis/ai_overlap_debug.F b/src/aobasis/ai_overlap_debug.F index 63bc5f7edc..e25ec161b7 100644 --- a/src/aobasis/ai_overlap_debug.F +++ b/src/aobasis/ai_overlap_debug.F @@ -87,18 +87,18 @@ CONTAINS IF (bn(1) > 0) THEN IAB = os_overlap2(an + i1, bn - i1) + (A(1) - B(1))*os_overlap2(an, bn - i1) - ELSE IF (bn(2) > 0) THEN + ELSEIF (bn(2) > 0) THEN IAB = os_overlap2(an + i2, bn - i2) + (A(2) - B(2))*os_overlap2(an, bn - i2) - ELSE IF (bn(3) > 0) THEN + ELSEIF (bn(3) > 0) THEN IAB = os_overlap2(an + i3, bn - i3) + (A(3) - B(3))*os_overlap2(an, bn - i3) ELSE IF (an(1) > 0) THEN IAB = (P(1) - A(1))*os_overlap2(an - i1, bn) + & 0.5_dp*(an(1) - 1)/xsi*os_overlap2(an - i1 - i1, bn) - ELSE IF (an(2) > 0) THEN + ELSEIF (an(2) > 0) THEN IAB = (P(2) - A(2))*os_overlap2(an - i2, bn) + & 0.5_dp*(an(2) - 1)/xsi*os_overlap2(an - i2 - i2, bn) - ELSE IF (an(3) > 0) THEN + ELSEIF (an(3) > 0) THEN IAB = (P(3) - A(3))*os_overlap2(an - i3, bn) + & 0.5_dp*(an(3) - 1)/xsi*os_overlap2(an - i3 - i3, bn) ELSE diff --git a/src/aobasis/basis_set_container_types.F b/src/aobasis/basis_set_container_types.F index 98c7105e1e..9b566692fa 100644 --- a/src/aobasis/basis_set_container_types.F +++ b/src/aobasis/basis_set_container_types.F @@ -208,9 +208,7 @@ CONTAINS END IF END DO ELSE - CALL cp_abort(__LOCATION__, & - "Neither inum nor basis_type exists "// & - "for remove_basis_from_container") + CPABORT("") END IF ! IF (ibas /= 0) THEN @@ -266,9 +264,7 @@ CONTAINS END IF END DO ELSE - CALL cp_abort(__LOCATION__, & - "Neither inumbas nor basis_type exists "// & - "for get_basis_from_container") + CPABORT("") END IF END SUBROUTINE get_basis_from_container diff --git a/src/aobasis/basis_set_types.F b/src/aobasis/basis_set_types.F index 6f25224995..3820ca5c71 100644 --- a/src/aobasis/basis_set_types.F +++ b/src/aobasis/basis_set_types.F @@ -85,7 +85,7 @@ MODULE basis_set_types m => NULL(), ncgf_set => NULL(), & npgf => NULL(), nsgf_set => NULL(), nshell => NULL() REAL(KIND=dp), DIMENSION(:, :), POINTER :: cphi => NULL(), pgf_radius => NULL(), sphi => NULL(), & - scon => NULL(), zet => NULL(), ccon => NULL() + scon => NULL(), zet => NULL() INTEGER, DIMENSION(:, :), POINTER :: first_cgf => NULL(), first_sgf => NULL(), l => NULL(), & last_cgf => NULL(), last_sgf => NULL(), n => NULL() REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc => NULL() @@ -193,7 +193,6 @@ CONTAINS IF (ASSOCIATED(gto_basis_set%pgf_radius)) DEALLOCATE (gto_basis_set%pgf_radius) IF (ASSOCIATED(gto_basis_set%sphi)) DEALLOCATE (gto_basis_set%sphi) IF (ASSOCIATED(gto_basis_set%scon)) DEALLOCATE (gto_basis_set%scon) - IF (ASSOCIATED(gto_basis_set%ccon)) DEALLOCATE (gto_basis_set%ccon) IF (ASSOCIATED(gto_basis_set%zet)) DEALLOCATE (gto_basis_set%zet) IF (ASSOCIATED(gto_basis_set%first_cgf)) DEALLOCATE (gto_basis_set%first_cgf) IF (ASSOCIATED(gto_basis_set%first_sgf)) DEALLOCATE (gto_basis_set%first_sgf) @@ -255,16 +254,9 @@ CONTAINS basis_set_out%nsgf_set = basis_set_in%nsgf_set maxco = SIZE(basis_set_in%cphi, 1) ALLOCATE (basis_set_out%cphi(maxco, ncgf), basis_set_out%sphi(maxco, nsgf), basis_set_out%scon(maxco, nsgf)) - ALLOCATE (basis_set_out%ccon(maxco, ncgf)) basis_set_out%cphi = basis_set_in%cphi basis_set_out%sphi = basis_set_in%sphi basis_set_out%scon = basis_set_in%scon - basis_set_out%ccon = 0.0_dp - IF (ASSOCIATED(basis_set_in%ccon)) THEN - IF ((SIZE(basis_set_in%ccon, 1) == maxco) .AND. (SIZE(basis_set_in%ccon, 2) == ncgf)) THEN - basis_set_out%ccon = basis_set_in%ccon - END IF - END IF maxpgf = MAXVAL(basis_set_in%npgf) ALLOCATE (basis_set_out%pgf_radius(maxpgf, nset), basis_set_out%zet(maxpgf, nset)) basis_set_out%pgf_radius = basis_set_in%pgf_radius @@ -451,8 +443,6 @@ CONTAINS pbasis%sphi = 0.0_dp ALLOCATE (pbasis%scon(maxco, ncgf)) pbasis%scon = 0.0_dp - ALLOCATE (pbasis%ccon(maxco, ncgf)) - pbasis%ccon = 0.0_dp ALLOCATE (pbasis%set_radius(nset)) ALLOCATE (pbasis%pgf_radius(mpgf, nset)) pbasis%pgf_radius = 0.0_dp @@ -580,7 +570,6 @@ CONTAINS CALL reallocate(basis_set%cphi, 1, maxco, 1, ncgf) CALL reallocate(basis_set%sphi, 1, maxco, 1, nsgf) CALL reallocate(basis_set%scon, 1, maxco, 1, nsgf) - CALL reallocate(basis_set%ccon, 1, maxco, 1, ncgf) CALL reallocate(basis_set%pgf_radius, 1, maxpgf, 1, nset) END SUBROUTINE combine_basis_sets @@ -633,13 +622,12 @@ CONTAINS !> \param maxder ... !> \param short_kind_radius ... !> \param npgf_seg_sum number of primitives in "segmented contraction format" -!> \param ccon ... ! ************************************************************************************************** SUBROUTINE get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, & nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, & m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, & last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, & - npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum, ccon) + npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum) ! Get informations about a Gaussian-type orbital (GTO) basis set. @@ -667,7 +655,6 @@ CONTAINS INTEGER, INTENT(IN), OPTIONAL :: maxder REAL(KIND=dp), INTENT(OUT), OPTIONAL :: short_kind_radius INTEGER, INTENT(OUT), OPTIONAL :: npgf_seg_sum - REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: ccon INTEGER :: iset, nder @@ -697,7 +684,6 @@ CONTAINS IF (PRESENT(pgf_radius)) pgf_radius => gto_basis_set%pgf_radius IF (PRESENT(sphi)) sphi => gto_basis_set%sphi IF (PRESENT(scon)) scon => gto_basis_set%scon - IF (PRESENT(ccon)) ccon => gto_basis_set%ccon IF (PRESENT(zet)) zet => gto_basis_set%zet IF (PRESENT(first_cgf)) first_cgf => gto_basis_set%first_cgf IF (PRESENT(first_sgf)) first_sgf => gto_basis_set%first_sgf @@ -803,7 +789,7 @@ CONTAINS END SELECT ! Initialise the transformation matrices "pgf" -> "cgf" - CALL init_cphi_and_sphi(gto_basis_set, .FALSE.) + CALL init_cphi_and_sphi(gto_basis_set) CALL timestop(handle) @@ -812,9 +798,8 @@ CONTAINS ! ************************************************************************************************** !> \brief ... !> \param gto_basis_set ... -!> \param lccon ... ! ************************************************************************************************** - SUBROUTINE init_cphi_and_sphi(gto_basis_set, lccon) + SUBROUTINE init_cphi_and_sphi(gto_basis_set) ! Initialise the matrices for the transformation of primitive Cartesian ! Gaussian-type functions to contracted Cartesian (cphi) and spherical @@ -823,7 +808,6 @@ CONTAINS ! - Creation (20.09.2000,MK) TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set - LOGICAL, INTENT(IN), OPTIONAL :: lccon CHARACTER(len=*), PARAMETER :: routineN = 'init_cphi_and_sphi' @@ -831,10 +815,7 @@ CONTAINS ipgf, iset, ishell, l, last_sgf, lmax, & lmin, n, n1, n2, ncgf, nn, nn1, nn2, & npgf, nsgf - LOGICAL :: my_lccon - my_lccon = .FALSE. - IF (PRESENT(lccon)) my_lccon = lccon ! ------------------------------------------------------------------------- ! Build the Cartesian transformation matrix "cphi" @@ -915,36 +896,6 @@ CONTAINS END DO END IF - IF (my_lccon) THEN - IF (.NOT. ASSOCIATED(gto_basis_set%ccon)) THEN - CALL reallocate(gto_basis_set%ccon, 1, SIZE(gto_basis_set%cphi, 1), 1, gto_basis_set%ncgf) - ELSE IF ((SIZE(gto_basis_set%ccon, 1) /= SIZE(gto_basis_set%cphi, 1)) .OR. & - (SIZE(gto_basis_set%ccon, 2) /= gto_basis_set%ncgf)) THEN - CALL reallocate(gto_basis_set%ccon, 1, SIZE(gto_basis_set%cphi, 1), 1, gto_basis_set%ncgf) - END IF - n = SIZE(gto_basis_set%ccon, 1) - gto_basis_set%ccon = 0.0_dp - IF (n > 0) THEN - DO iset = 1, gto_basis_set%nset - lmin = gto_basis_set%lmin(iset) - lmax = gto_basis_set%lmax(iset) - npgf = gto_basis_set%npgf(iset) - nn = ncoset(lmax) - ncoset(lmin - 1) - DO ishell = 1, gto_basis_set%nshell(iset) - first_sgf = gto_basis_set%first_cgf(ishell, iset) - last_sgf = gto_basis_set%last_cgf(ishell, iset) - DO ipgf = 1, npgf - nn1 = (ipgf - 1)*ncoset(lmax) + ncoset(lmin - 1) + 1 - nn2 = ipgf*ncoset(lmax) - n1 = (ipgf - 1)*nn + 1 - n2 = ipgf*nn - gto_basis_set%ccon(n1:n2, first_sgf:last_sgf) = gto_basis_set%cphi(nn1:nn2, first_sgf:last_sgf) - END DO - END DO - END DO - END IF - END IF - CALL timestop(handle) END SUBROUTINE init_cphi_and_sphi @@ -1167,7 +1118,7 @@ CONTAINS ! Initialise the transformation matrices "pgf" -> "cgf" - CALL init_cphi_and_sphi(gto_basis_set, .TRUE.) + CALL init_cphi_and_sphi(gto_basis_set) CALL timestop(handle) @@ -1304,7 +1255,6 @@ CONTAINS CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf) CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf) CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf) - CALL reallocate(gto_basis_set%ccon, 1, maxco, 1, ncgf) CALL reallocate(gto_basis_set%lx, 1, ncgf) CALL reallocate(gto_basis_set%ly, 1, ncgf) CALL reallocate(gto_basis_set%lz, 1, ncgf) @@ -1460,7 +1410,6 @@ CONTAINS CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf) CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf) CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf) - CALL reallocate(gto_basis_set%ccon, 1, maxco, 1, ncgf) CALL reallocate(gto_basis_set%lx, 1, ncgf) CALL reallocate(gto_basis_set%ly, 1, ncgf) CALL reallocate(gto_basis_set%lz, 1, ncgf) @@ -1612,7 +1561,6 @@ CONTAINS CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf) CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf) CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf) - CALL reallocate(gto_basis_set%ccon, 1, maxco, 1, ncgf) CALL reallocate(gto_basis_set%lx, 1, ncgf) CALL reallocate(gto_basis_set%ly, 1, ncgf) CALL reallocate(gto_basis_set%lz, 1, ncgf) @@ -1680,9 +1628,8 @@ CONTAINS l(nshell(iset) - ishell + i, iset) = lshell END DO END DO - IF (LEN_TRIM(line_att) /= 0) THEN + IF (LEN_TRIM(line_att) /= 0) & CPABORT("Error reading the Basis from input file!") - END IF DO ipgf = 1, npgf(iset) is_ok = cp_sll_val_next(list, val) IF (.NOT. is_ok) CPABORT("Error reading the Basis set from input file!") @@ -1766,7 +1713,6 @@ CONTAINS CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf) CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf) CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf) - CALL reallocate(gto_basis_set%ccon, 1, maxco, 1, ncgf) CALL reallocate(gto_basis_set%lx, 1, ncgf) CALL reallocate(gto_basis_set%ly, 1, ncgf) CALL reallocate(gto_basis_set%lz, 1, ncgf) @@ -1847,14 +1793,13 @@ CONTAINS !> \param n ... !> \param gcc ... !> \param short_kind_radius ... -!> \param ccon ... !> \author MK ! ************************************************************************************************** SUBROUTINE set_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, & nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, & lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, & cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, & - last_cgf, last_sgf, n, gcc, short_kind_radius, ccon) + last_cgf, last_sgf, n, gcc, short_kind_radius) TYPE(gto_basis_set_type), INTENT(INOUT) :: gto_basis_set CHARACTER(LEN=default_string_length), INTENT(IN), & @@ -1873,7 +1818,6 @@ CONTAINS REAL(KIND=dp), DIMENSION(:, :, :), OPTIONAL, & POINTER :: gcc REAL(KIND=dp), INTENT(IN), OPTIONAL :: short_kind_radius - REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: ccon IF (PRESENT(name)) gto_basis_set%name = name IF (PRESENT(aliases)) gto_basis_set%aliases = aliases @@ -1901,7 +1845,6 @@ CONTAINS IF (PRESENT(pgf_radius)) gto_basis_set%pgf_radius(:, :) = pgf_radius(:, :) IF (PRESENT(sphi)) gto_basis_set%sphi(:, :) = sphi(:, :) IF (PRESENT(scon)) gto_basis_set%scon(:, :) = scon(:, :) - IF (PRESENT(ccon)) gto_basis_set%ccon(:, :) = ccon(:, :) IF (PRESENT(zet)) gto_basis_set%zet(:, :) = zet(:, :) IF (PRESENT(first_cgf)) gto_basis_set%first_cgf(:, :) = first_cgf(:, :) IF (PRESENT(first_sgf)) gto_basis_set%first_sgf(:, :) = first_sgf(:, :) @@ -2107,8 +2050,6 @@ CONTAINS WRITE (UNIT=output_unit, FMT="(12F10.5)") gto_basis_set%sphi WRITE (UNIT=output_unit, FMT="(A1)") "SCON" WRITE (UNIT=output_unit, FMT="(12F10.5)") gto_basis_set%scon - WRITE (UNIT=output_unit, FMT="(A1)") "CCON" - WRITE (UNIT=output_unit, FMT="(12F10.5)") gto_basis_set%ccon END IF @@ -2504,9 +2445,8 @@ CONTAINS ng = gto_basis_set%npgf(1) DO iset = 1, nset - IF ((ng /= gto_basis_set%npgf(iset)) .AND. do_ortho) THEN + IF ((ng /= gto_basis_set%npgf(iset)) .AND. do_ortho) & CPABORT("different number of primitves") - END IF END DO IF (do_ortho) THEN @@ -2596,7 +2536,6 @@ CONTAINS CALL reallocate(gto_basis_set%cphi, 1, maxco, 1, ncgf) CALL reallocate(gto_basis_set%sphi, 1, maxco, 1, nsgf) CALL reallocate(gto_basis_set%scon, 1, maxco, 1, nsgf) - CALL reallocate(gto_basis_set%ccon, 1, maxco, 1, ncgf) CALL reallocate(gto_basis_set%lx, 1, ncgf) CALL reallocate(gto_basis_set%ly, 1, ncgf) CALL reallocate(gto_basis_set%lz, 1, ncgf) @@ -2684,7 +2623,7 @@ CONTAINS s00 = ai*aj*(pi*ab)**1.50_dp IF (l == 0) THEN sss = s00 - ELSE IF (l == 1) THEN + ELSEIF (l == 1) THEN sss = s00*ab*0.5_dp ELSE CPABORT("aovlp lvalue") @@ -2772,12 +2711,11 @@ CONTAINS INTEGER, ALLOCATABLE, DIMENSION(:) :: sort_index INTEGER, ALLOCATABLE, DIMENSION(:, :) :: icgf_set, isgf_set INTEGER, DIMENSION(:), POINTER :: lx, ly, lz, m, npgf - LOGICAL :: ccon_available REAL(dp), ALLOCATABLE, DIMENSION(:) :: tmp REAL(dp), DIMENSION(:), POINTER :: set_radius REAL(dp), DIMENSION(:, :), POINTER :: zet REAL(KIND=dp), DIMENSION(:), POINTER :: norm_cgf - REAL(KIND=dp), DIMENSION(:, :), POINTER :: ccon, cphi, scon, sphi + REAL(KIND=dp), DIMENSION(:, :), POINTER :: cphi, scon, sphi NULLIFY (set_radius, zet) @@ -2860,13 +2798,6 @@ CONTAINS sphi = 0.0_dp ALLOCATE (scon(SIZE(basis_set%scon, 1), SIZE(basis_set%scon, 2))) scon = 0.0_dp - ALLOCATE (ccon(SIZE(basis_set%cphi, 1), SIZE(basis_set%cphi, 2))) - ccon = 0.0_dp - ccon_available = ASSOCIATED(basis_set%ccon) - IF (ccon_available) THEN - ccon_available = (SIZE(basis_set%ccon, 1) == SIZE(ccon, 1)) .AND. & - (SIZE(basis_set%ccon, 2) == SIZE(ccon, 2)) - END IF ALLOCATE (sgf_symbol(SIZE(basis_set%sgf_symbol))) ALLOCATE (m(SIZE(basis_set%m))) @@ -2883,7 +2814,6 @@ CONTAINS ly(icgf_new) = basis_set%ly(icgf_old) lz(icgf_new) = basis_set%lz(icgf_old) cphi(:, icgf_new) = basis_set%cphi(:, icgf_old) - IF (ccon_available) ccon(:, icgf_new) = basis_set%ccon(:, icgf_old) cgf_symbol(icgf_new) = basis_set%cgf_symbol(icgf_old) END DO DO is = 1, is_max @@ -2913,8 +2843,6 @@ CONTAINS basis_set%sphi => sphi DEALLOCATE (basis_set%scon) basis_set%scon => scon - IF (ASSOCIATED(basis_set%ccon)) DEALLOCATE (basis_set%ccon) - basis_set%ccon => ccon DEALLOCATE (basis_set%m) basis_set%m => m diff --git a/src/aobasis/orbital_transformation_matrices.F b/src/aobasis/orbital_transformation_matrices.F index 5d75d60a3b..4183982c66 100644 --- a/src/aobasis/orbital_transformation_matrices.F +++ b/src/aobasis/orbital_transformation_matrices.F @@ -353,7 +353,7 @@ CONTAINS r2(0, 0) = (3.0_dp*r1(0, 0)**2 - 1.0_dp)*0.5_dp r2(0, 1) = s3*r1(0, 1)*r1(0, 0) r2(0, -1) = s3*r1(0, -1)*r1(0, 0) - r2(0, 2) = s3*(r1(0, 1)**2 - r1(0, -1)**2)*0.5_dp + r2(0, -2) = s3*(r1(0, 1)**2 - r1(0, -1)**2)*0.5_dp r2(0, -2) = s3*r1(0, 1)*r1(0, -1) ! r2(1, 0) = s3*r1(1, 0)*r1(0, 0) @@ -375,10 +375,10 @@ CONTAINS r2(2, -2) = r1(1, 1)*r1(1, -1) - r1(-1, 1)*r1(-1, -1) ! r2(-2, 0) = s3*r1(1, 0)*r1(-1, 0) - r2(-2, 1) = r1(1, 1)*r1(-1, 0) + r1(1, 0)*r1(-1, 1) - r2(-2, -1) = r1(1, -1)*r1(-1, 0) + r1(1, 0)*r1(-1, -1) - r2(-2, 2) = r1(1, 1)*r1(-1, 1) - r1(1, -1)*r1(-1, -1) - r2(-2, -2) = r1(1, 1)*r1(-1, -1) + r1(1, -1)*r1(-1, 1) + r2(2, 1) = r1(1, 1)*r1(-1, 0) + r1(1, 0)*r1(-1, 1) + r2(2, -1) = r1(1, -1)*r1(-1, 0) + r1(1, 0)*r1(-1, -1) + r2(2, 2) = r1(1, 1)*r1(-1, 1) - r1(1, -1)*r1(-1, -1) + r2(2, -2) = r1(1, 1)*r1(-1, -1) + r1(1, -1)*r1(-1, 1) ! orbrotmat(2)%mat(1:5, 1:5) = r2(-2:2, -2:2) END IF @@ -503,12 +503,10 @@ CONTAINS REAL(KIND=dp), DIMENSION(0:lr, -lr:lr, -lr:lr) :: r REAL(KIND=dp) :: p - IF (ABS(mu) > l - 1) THEN - p = 0.0_dp - ELSE IF (m == l) THEN - p = r1(i, 1)*r(l - 1, mu, l - 1) - r1(i, -1)*r(l - 1, mu, -l + 1) + IF (m == l) THEN + p = r1(i, 1)*r(l - 1, mu, m) - r1(i, -1)*r(l - 1, mu, -m) ELSE IF (m == -l) THEN - p = r1(i, 1)*r(l - 1, mu, -l + 1) + r1(i, -1)*r(l - 1, mu, l - 1) + p = r1(i, 1)*r(l - 1, mu, m) + r1(i, -1)*r(l - 1, mu, -m) ELSE IF (ABS(m) < l) THEN p = r1(i, 0)*r(l - 1, mu, m) ELSE @@ -542,13 +540,13 @@ CONTAINS v = p_func(1, l, 1, mb, r1, r, lr) + p_func(-1, l, -1, mb, r1, r, lr) w = 0.0_dp ELSE IF (ma > 0) THEN - dd = 0.0_dp + dd = 1.0_dp IF (ma == 1) dd = 1.0_dp u = p_func(0, l, ma, mb, r1, r, lr) v = p_func(1, l, ma - 1, mb, r1, r, lr)*SQRT(1.0_dp + dd) - p_func(-1, l, -ma + 1, mb, r1, r, lr)*(1.0_dp - dd) w = p_func(1, l, ma + 1, mb, r1, r, lr) + p_func(-1, l, -1 - ma, mb, r1, r, lr) ELSE IF (ma < 0) THEN - dd = 0.0_dp + dd = 1.0_dp IF (ma == -1) dd = 1.0_dp u = p_func(0, l, ma, mb, r1, r, lr) v = p_func(1, l, ma + 1, mb, r1, r, lr)*(1.0_dp - dd) + p_func(-1, l, -ma - 1, mb, r1, r, lr)*SQRT(1.0_dp + dd) diff --git a/src/aobasis/orbital_transformation_matrices_unittest.F b/src/aobasis/orbital_transformation_matrices_unittest.F deleted file mode 100644 index ade1763863..0000000000 --- a/src/aobasis/orbital_transformation_matrices_unittest.F +++ /dev/null @@ -1,160 +0,0 @@ -!--------------------------------------------------------------------------------------------------! -! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright 2000-2026 CP2K developers group ! -! ! -! SPDX-License-Identifier: GPL-2.0-or-later ! -!--------------------------------------------------------------------------------------------------! -PROGRAM orbital_transformation_matrices_unittest - USE kinds, ONLY: dp - USE orbital_pointers, ONLY: deallocate_orbital_pointers,& - init_orbital_pointers - USE orbital_transformation_matrices, ONLY: calculate_rotmat,& - orbrotmat_type,& - release_rotmat -#include "../base/base_uses.f90" - - IMPLICIT NONE - - INTEGER, PARAMETER :: lmax = 5 - REAL(KIND=dp), PARAMETER :: eps = 1.0E-12_dp - REAL(KIND=dp), DIMENSION(3, 3) :: rotmat - TYPE(orbrotmat_type), DIMENSION(:), POINTER :: orbrot => NULL() - - CALL init_orbital_pointers(lmax) - - rotmat = 0.0_dp - rotmat(1, 1) = 1.0_dp - rotmat(2, 2) = 1.0_dp - rotmat(3, 3) = 1.0_dp - CALL calculate_rotmat(orbrot, rotmat, lmax) - CALL check_identity(orbrot) - CALL check_orthogonal(orbrot) - - CALL make_z_rotation(0.7_dp, rotmat) - CALL calculate_rotmat(orbrot, rotmat, lmax) - CALL check_orthogonal(orbrot) - - CALL make_axis_rotation([1.0_dp, 2.0_dp, 3.0_dp], 0.37_dp, rotmat) - CALL calculate_rotmat(orbrot, rotmat, lmax) - CALL check_orthogonal(orbrot) - - CALL release_rotmat(orbrot) - CALL deallocate_orbital_pointers() - -CONTAINS - -! ************************************************************************************************** -!> \brief Check that the identity Cartesian rotation produces identity band matrices. -!> \param orbrot ... -! ************************************************************************************************** - SUBROUTINE check_identity(orbrot) - TYPE(orbrotmat_type), DIMENSION(:), POINTER :: orbrot - - INTEGER :: i, l, n - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ref - - DO l = LBOUND(orbrot, 1), UBOUND(orbrot, 1) - n = SIZE(orbrot(l)%mat, 1) - ALLOCATE (ref(n, n)) - ref = 0.0_dp - DO i = 1, n - ref(i, i) = 1.0_dp - END DO - IF (MAXVAL(ABS(orbrot(l)%mat - ref)) > eps) THEN - CPABORT("Bad identity rotation") - END IF - DEALLOCATE (ref) - END DO - - END SUBROUTINE check_identity - -! ************************************************************************************************** -!> \brief Check orthogonality of all band rotation matrices. -!> \param orbrot ... -! ************************************************************************************************** - SUBROUTINE check_orthogonal(orbrot) - TYPE(orbrotmat_type), DIMENSION(:), POINTER :: orbrot - - INTEGER :: i, j, k, l, n - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ident, prod - - DO l = LBOUND(orbrot, 1), UBOUND(orbrot, 1) - n = SIZE(orbrot(l)%mat, 1) - ALLOCATE (ident(n, n), prod(n, n)) - ident = 0.0_dp - DO i = 1, n - ident(i, i) = 1.0_dp - END DO - prod = 0.0_dp - DO j = 1, n - DO k = 1, n - DO i = 1, n - prod(i, j) = prod(i, j) + orbrot(l)%mat(i, k)*orbrot(l)%mat(j, k) - END DO - END DO - END DO - IF (MAXVAL(ABS(prod - ident)) > eps) THEN - CPABORT("Bad rotation orthogonality") - END IF - DEALLOCATE (ident, prod) - END DO - - END SUBROUTINE check_orthogonal - -! ************************************************************************************************** -!> \brief Build a Cartesian rotation around the z axis. -!> \param angle ... -!> \param rotmat ... -! ************************************************************************************************** - SUBROUTINE make_z_rotation(angle, rotmat) - REAL(KIND=dp), INTENT(IN) :: angle - REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT) :: rotmat - - REAL(KIND=dp) :: c, s - - c = COS(angle) - s = SIN(angle) - rotmat = 0.0_dp - rotmat(1, 1) = c - rotmat(1, 2) = -s - rotmat(2, 1) = s - rotmat(2, 2) = c - rotmat(3, 3) = 1.0_dp - - END SUBROUTINE make_z_rotation - -! ************************************************************************************************** -!> \brief Build a Cartesian rotation around an arbitrary axis. -!> \param axis ... -!> \param angle ... -!> \param rotmat ... -! ************************************************************************************************** - SUBROUTINE make_axis_rotation(axis, angle, rotmat) - REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: axis - REAL(KIND=dp), INTENT(IN) :: angle - REAL(KIND=dp), DIMENSION(3, 3), INTENT(OUT) :: rotmat - - REAL(KIND=dp) :: c, norm, one_c, s, x, y, z - - norm = SQRT(SUM(axis**2)) - CPASSERT(norm > 0.0_dp) - x = axis(1)/norm - y = axis(2)/norm - z = axis(3)/norm - c = COS(angle) - s = SIN(angle) - one_c = 1.0_dp - c - - rotmat(1, 1) = c + x*x*one_c - rotmat(1, 2) = x*y*one_c - z*s - rotmat(1, 3) = x*z*one_c + y*s - rotmat(2, 1) = y*x*one_c + z*s - rotmat(2, 2) = c + y*y*one_c - rotmat(2, 3) = y*z*one_c - x*s - rotmat(3, 1) = z*x*one_c - y*s - rotmat(3, 2) = z*y*one_c + x*s - rotmat(3, 3) = c + z*z*one_c - - END SUBROUTINE make_axis_rotation - -END PROGRAM orbital_transformation_matrices_unittest diff --git a/src/arnoldi/PACKAGE b/src/arnoldi/PACKAGE new file mode 100644 index 0000000000..1348d07398 --- /dev/null +++ b/src/arnoldi/PACKAGE @@ -0,0 +1,8 @@ +{ + "description": "Arnoldi iteration eigenvalue algorithm", + "archive": "libdbcsrarnoldi", + "requires": ["../mpiwrap", "../base", "../dbx", "../common"], + "public": [ + "arnoldi_api.F", + ], +} diff --git a/src/arnoldi/arnoldi_data_methods.F b/src/arnoldi/arnoldi_data_methods.F index d88400ae01..05acfa5bdb 100644 --- a/src/arnoldi/arnoldi_data_methods.F +++ b/src/arnoldi/arnoldi_data_methods.F @@ -138,15 +138,13 @@ CONTAINS CALL control%mp_group%set_handle(group_handle) CALL control%pcol_group%set_handle(pcol_handle) - IF (.NOT. subgroups_defined) THEN + IF (.NOT. subgroups_defined) & CPABORT("arnoldi only with subgroups") - END IF control%symmetric = .FALSE. ! Will need a fix for complex because there it has to be hermitian - IF (SIZE(matrix) == 1) THEN + IF (SIZE(matrix) == 1) & control%symmetric = dbcsr_get_matrix_type(matrix(1)%matrix) == dbcsr_type_symmetric - END IF ! Set the control parameters control%max_iter = max_iter @@ -160,28 +158,23 @@ CONTAINS control%nrestart = nrestarts control%generalized_ev = generalized_ev - IF (control%nval_req > 1 .AND. control%nrestart > 0 .AND. .NOT. control%iram) THEN + IF (control%nval_req > 1 .AND. control%nrestart > 0 .AND. .NOT. control%iram) & CALL cp_abort(__LOCATION__, 'with more than one eigenvalue requested '// & 'internal restarting with a previous EVEC is a bad idea, set IRAM or nrestsart=0') - END IF ! some checks for the generalized EV mode - IF (control%generalized_ev .AND. selection_crit == 1) THEN + IF (control%generalized_ev .AND. selection_crit == 1) & CALL cp_abort(__LOCATION__, & 'generalized ev can only highest OR lowest EV') - END IF - IF (control%generalized_ev .AND. nval_request /= 1) THEN + IF (control%generalized_ev .AND. nval_request /= 1) & CALL cp_abort(__LOCATION__, & 'generalized ev can only compute one EV at the time') - END IF - IF (control%generalized_ev .AND. control%nrestart == 0) THEN + IF (control%generalized_ev .AND. control%nrestart == 0) & CALL cp_abort(__LOCATION__, & 'outer loops are mandatory for generalized EV, set nrestart appropriatly') - END IF - IF (SIZE(matrix) /= 2 .AND. control%generalized_ev) THEN + IF (SIZE(matrix) /= 2 .AND. control%generalized_ev) & CALL cp_abort(__LOCATION__, & 'generalized ev needs exactly two matrices as input (2nd is the metric)') - END IF ALLOCATE (control%selected_ind(max_iter)) CALL set_control(arnoldi_env, control) @@ -393,9 +386,8 @@ CONTAINS INTEGER :: ev_ind INTEGER, DIMENSION(:), POINTER :: selected_ind - IF (ind > get_nval_out(arnoldi_env)) THEN + IF (ind > get_nval_out(arnoldi_env)) & CPABORT('outside range of indexed evals') - END IF selected_ind => get_sel_ind(arnoldi_env) ev_ind = selected_ind(ind) @@ -419,9 +411,8 @@ CONTAINS INTEGER, DIMENSION(:), POINTER :: selected_ind NULLIFY (evals) - IF (SIZE(eval_out) < get_nval_out(arnoldi_env)) THEN + IF (SIZE(eval_out) < get_nval_out(arnoldi_env)) & CPABORT('array for eval output too small') - END IF selected_ind => get_sel_ind(arnoldi_env) evals => get_evals(arnoldi_env) diff --git a/src/arnoldi/arnoldi_geev.F b/src/arnoldi/arnoldi_geev.F index 88390f9e2b..5c014fca00 100644 --- a/src/arnoldi/arnoldi_geev.F +++ b/src/arnoldi/arnoldi_geev.F @@ -144,7 +144,7 @@ CONTAINS i = 1 DO WHILE (i <= ndim) IF (ABS(eval2(i)) < EPSILON(REAL(0.0, dp))) THEN - evec_r(:, i) = evec_r(:, i)/NORM2(evec_r(:, i)) + evec_r(:, i) = evec_r(:, i)/SQRT(DOT_PRODUCT(evec_r(:, i), evec_r(:, i))) revec(:, i) = CMPLX(evec_r(:, i), REAL(0.0, dp), dp) levec(:, i) = CMPLX(evec_l(:, i), REAL(0.0, dp), dp) i = i + 1 diff --git a/src/arnoldi/arnoldi_methods.F b/src/arnoldi/arnoldi_methods.F index 2790c5d1b8..3ac3ef9ef7 100644 --- a/src/arnoldi/arnoldi_methods.F +++ b/src/arnoldi/arnoldi_methods.F @@ -561,7 +561,7 @@ CONTAINS ar_data%local_history = Zmat ! broadcast the Hessenberg matrix so we don't need to care later on - DEALLOCATE (v_vec); DEALLOCATE (w_vec); DEALLOCATE (s_vec); DEALLOCATE (h_vec); DEALLOCATE (CZmat) + DEALLOCATE (v_vec); DEALLOCATE (w_vec); DEALLOCATE (s_vec); DEALLOCATE (h_vec); DEALLOCATE (CZmat); DEALLOCATE (Zmat); DEALLOCATE (BZmat) CALL timestop(handle) diff --git a/src/atom.F b/src/atom.F index 884f3194f6..5c203ee978 100644 --- a/src/atom.F +++ b/src/atom.F @@ -74,7 +74,7 @@ CONTAINS CASE (atom_pseudo_run) CALL atom_pseudo_opt(atom_section) CASE default - CPABORT("Unknown RUN_TYPE of ATOM") + CPABORT("") END SELECT iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%PROGRAM_BANNER", extension=".log") diff --git a/src/atom_electronic_structure.F b/src/atom_electronic_structure.F index d490a9d9f6..15a66655a9 100644 --- a/src/atom_electronic_structure.F +++ b/src/atom_electronic_structure.F @@ -158,23 +158,23 @@ CONTAINS SELECT CASE (method) CASE DEFAULT - CPABORT("Unknown method for calculate_atom_restricted") + CPABORT("") CASE (do_rks_atom) need_x = do_hfx need_xc = .TRUE. CASE (do_uks_atom) - CPABORT("UKS is incompatible with calculate_atom_restricted") + CPABORT("") CASE (do_rhf_atom) need_x = .TRUE. need_xc = .FALSE. hf_frac = 1._dp CASE (do_uhf_atom) - CPABORT("UHF is incompatible with calculate_atom_restricted") + CPABORT("") CASE (do_rohf_atom) need_x = .TRUE. need_xc = .FALSE. hf_frac = 1._dp - CPABORT("ROHF is incompatible with calculate_atom_restricted") + CPABORT("") END SELECT ! ZMP starting to read external density for the zmp calculation @@ -209,11 +209,11 @@ CONTAINS ! Pseudopotentials SELECT CASE (atom%potential%ppot_type) CASE DEFAULT - CPABORT("Unknown pseudopotential type for calculate_atom_restricted") + CPABORT("") CASE (NO_PSEUDO) SELECT CASE (reltyp) CASE DEFAULT - CPABORT("Unknown relativistic type for calculate_atom_restricted") + CPABORT("") CASE (do_nonrel_atom) hcore%op = atom%integrals%kin - atom%zcore*atom%integrals%core CASE (do_zoramp_atom, do_sczoramp_atom) @@ -280,7 +280,7 @@ CONTAINS ! Pseudopotential energy SELECT CASE (atom%potential%ppot_type) CASE DEFAULT - CPABORT("Unknown pseudopotential type for calculate_atom_restricted") + CPABORT("") CASE (no_pseudo) atom%energy%eploc = 0._dp atom%energy%epnl = 0._dp @@ -304,7 +304,7 @@ CONTAINS jmat%op = 0._dp SELECT CASE (atom%coulomb_integral_type) CASE DEFAULT - CPABORT("Unknown Coulomb integral type for calculate_atom_restricted") + CPABORT("") CASE (do_analytic) CALL ceri_contract(jmat%op, atom%integrals%ceri, atom%orbitals%pmat, atom%integrals%n) CASE (do_semi_analytic) @@ -323,7 +323,7 @@ CONTAINS kmat%op = 0._dp SELECT CASE (atom%exchange_integral_type) CASE DEFAULT - CPABORT("Unknown exchange integral type for calculate_atom_restricted") + CPABORT("") CASE (do_analytic) CALL eeri_contract(kmat%op, atom%integrals%eeri, atom%orbitals%pmat, atom%integrals%n) CASE (do_semi_analytic) @@ -343,10 +343,10 @@ CONTAINS xcmat%op = 0._dp CALL calculate_atom_vxc_lda(xcmat, atom, xc_section) ! ZMP added options for the zmp calculations, building external density and vxc potential - ELSE IF (need_zmp) THEN + ELSEIF (need_zmp) THEN xcmat%op = 0._dp CALL calculate_atom_zmp(ext_density=ext_density, atom=atom, lprint=.FALSE., xcmat=xcmat) - ELSE IF (need_vxc) THEN + ELSEIF (need_vxc) THEN xcmat%op = 0._dp CALL calculate_atom_ext_vxc(vxc=ext_vxc, atom=atom, lprint=.FALSE., xcmat=xcmat) ELSE @@ -476,14 +476,14 @@ CONTAINS SELECT CASE (method) CASE DEFAULT - CPABORT("Unknown method for calculate_atom_unrestricted") + CPABORT("") CASE (do_rks_atom) - CPABORT("RKS is incompatible with calculate_atom_unrestricted") + CPABORT("") CASE (do_uks_atom) need_x = do_hfx need_xc = .TRUE. CASE (do_rhf_atom) - CPABORT("RHF is incompatible with calculate_atom_unrestricted") + CPABORT("") CASE (do_uhf_atom) need_x = .TRUE. need_xc = .FALSE. @@ -492,7 +492,7 @@ CONTAINS need_x = .TRUE. need_xc = .FALSE. hf_frac = 1._dp - CPABORT("ROHF is incompatible with calculate_atom_unrestricted") + CPABORT("") END SELECT ! set alpha and beta occupations @@ -503,10 +503,10 @@ CONTAINS ne = atom%state%occupation(l, k) IF (ne == 0._dp) THEN !empty shell EXIT !assume there are no holes - ELSE IF (ne == 2._dp*nm) THEN !closed shell + ELSEIF (ne == 2._dp*nm) THEN !closed shell atom%state%occa(l, k) = nm atom%state%occb(l, k) = nm - ELSE IF (atom%state%multiplicity == -2) THEN !High spin case + ELSEIF (atom%state%multiplicity == -2) THEN !High spin case atom%state%occa(l, k) = MIN(ne, nm) atom%state%occb(l, k) = MAX(0._dp, ne - nm) ELSE @@ -529,11 +529,11 @@ CONTAINS lsdpot = .FALSE. SELECT CASE (atom%potential%ppot_type) CASE DEFAULT - CPABORT("Unknown pseudopotential type for calculate_atom_unrestricted") + CPABORT("") CASE (no_pseudo) SELECT CASE (reltyp) CASE DEFAULT - CPABORT("Unknown relativistic type for calculate_atom_unrestricted") + CPABORT("") CASE (do_nonrel_atom) hcore%op = atom%integrals%kin - atom%zcore*atom%integrals%core CASE (do_zoramp_atom, do_sczoramp_atom) @@ -622,7 +622,7 @@ CONTAINS ! Pseudopotential energy SELECT CASE (atom%potential%ppot_type) CASE DEFAULT - CPABORT("Unknown pseudopotential type for calculate_atom_unrestricted") + CPABORT("") CASE (no_pseudo) atom%energy%eploc = 0._dp atom%energy%epnl = 0._dp @@ -646,7 +646,7 @@ CONTAINS jmat%op = 0._dp SELECT CASE (atom%coulomb_integral_type) CASE DEFAULT - CPABORT("Unknown Coulomb integral type for calculate_atom_unrestricted") + CPABORT("") CASE (do_analytic) CALL ceri_contract(jmat%op, atom%integrals%ceri, atom%orbitals%pmat, atom%integrals%n) CASE (do_semi_analytic) @@ -666,7 +666,7 @@ CONTAINS kmatb%op = 0._dp SELECT CASE (atom%exchange_integral_type) CASE DEFAULT - CPABORT("Unknown exchange integral type for calculate_atom_unrestricted") + CPABORT("") CASE (do_analytic) CALL eeri_contract(kmata%op, atom%integrals%eeri, atom%orbitals%pmata, atom%integrals%n) CALL eeri_contract(kmatb%op, atom%integrals%eeri, atom%orbitals%pmatb, atom%integrals%n) diff --git a/src/atom_energy.F b/src/atom_energy.F index c14bece975..4e2590510e 100644 --- a/src/atom_energy.F +++ b/src/atom_energy.F @@ -595,7 +595,7 @@ CONTAINS rbasis(:, i + 3, l) = 0.125_dp*(wfn(:, i, l, 3) - 3._dp*wfn(:, i, l, 1) & + 3._dp*wfn(:, i, l, -1) - wfn(:, i, l, -3))/delta**3 CASE DEFAULT - CPABORT("Only 1, 2, 3 are supported as the number of wavefunction derivatives") + CPABORT("") END SELECT END DO @@ -1103,11 +1103,11 @@ CONTAINS IF (PRESENT(counter)) THEN WRITE (str, "(I12)") counter - ELSE IF (PRESENT(rval)) THEN + ELSEIF (PRESENT(rval)) THEN WRITE (str, "(G18.8)") rval - ELSE IF (PRESENT(ival)) THEN + ELSEIF (PRESENT(ival)) THEN WRITE (str, "(I12)") ival - ELSE IF (PRESENT(cval)) THEN + ELSEIF (PRESENT(cval)) THEN WRITE (str, "(A)") TRIM(ADJUSTL(cval)) ELSE WRITE (str, "(A)") "" diff --git a/src/atom_fit.F b/src/atom_fit.F index 0f9bf3b62a..7ed8537163 100644 --- a/src/atom_fit.F +++ b/src/atom_fit.F @@ -206,7 +206,7 @@ CONTAINS penalty = .FALSE. SELECT CASE (basis%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for atom_fit_basis") + CPABORT("") CASE (GTO_BASIS) IF (basis%geometrical) THEN ostate%nvar = 2 @@ -312,7 +312,7 @@ CONTAINS IF (ostate%state == 2) THEN SELECT CASE (basis%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for atom_fit_basis") + CPABORT("") CASE (GTO_BASIS) IF (basis%geometrical) THEN basis%am = 0._dp @@ -403,7 +403,7 @@ CONTAINS ! x->basis SELECT CASE (basis%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for atom_fit_basis") + CPABORT("") CASE (GTO_BASIS) IF (basis%geometrical) THEN basis%am = 0._dp @@ -479,7 +479,7 @@ CONTAINS SELECT CASE (basis%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for atom_fit_basis") + CPABORT("") CASE (GTO_BASIS) zval = atom_info(1, 1)%atom%z crad = ptable(zval)%covalent_radius*bohr @@ -657,7 +657,7 @@ CONTAINS ntarget = ntarget + 1 wtot = wtot + atom%weight*w_virt/100._dp END IF - ELSE IF (k < atom%state%maxn_occ(l)) THEN + ELSEIF (k < atom%state%maxn_occ(l)) THEN atom%orbitals%wrefene(k, l, 1) = w_semi atom%orbitals%wrefchg(k, l, 1) = w_semi/100._dp atom%orbitals%crefene(k, l, 1) = t_semi @@ -735,7 +735,7 @@ CONTAINS wtot = wtot + atom%weight*2._dp*w_virt/100._dp ntarget = ntarget + 2 END IF - ELSE IF (k < atom%state%maxn_occ(l)) THEN + ELSEIF (k < atom%state%maxn_occ(l)) THEN atom%orbitals%wrefene(k, l, 1:2) = w_semi atom%orbitals%wrefchg(k, l, 1:2) = w_semi/100._dp atom%orbitals%crefene(k, l, 1:2) = t_semi @@ -1235,9 +1235,9 @@ CONTAINS CALL release_opmat(dma) CALL release_opmat(dmb) CASE (do_rohf_atom) - CPABORT("ROHF not yet implemented for opt_nlcc_param") + CPABORT("") CASE DEFAULT - CPABORT("Unknown method for opt_nlcc_param") + CPABORT("") END SELECT im = im + 1 diff --git a/src/atom_grb.F b/src/atom_grb.F index e23bccc669..3dca2d8219 100644 --- a/src/atom_grb.F +++ b/src/atom_grb.F @@ -125,7 +125,7 @@ CONTAINS CASE (do_uks_atom, do_uhf_atom, do_rohf_atom) CPABORT("Unrestricted methods not allowed for GRB generation") CASE DEFAULT - CPABORT("Unknown method for GRB generation") + CPABORT("") END SELECT ! input for basis optimization @@ -152,9 +152,8 @@ CONTAINS CALL allocate_grid_atom(basis%grid) CALL section_vals_val_get(grb_section, "QUADRATURE", i_val=quadtype) CALL section_vals_val_get(grb_section, "GRID_POINTS", i_val=ngp) - IF (ngp <= 0) THEN + IF (ngp <= 0) & CPABORT("# point radial grid < 0") - END IF CALL create_grid_atom(basis%grid, ngp, 1, 1, 0, quadtype) basis%grid%nr = ngp ! @@ -293,7 +292,7 @@ CONTAINS rbasis(:, i + 3, l) = 0.125_dp*(wfn(:, i, l, 3) - 3._dp*wfn(:, i, l, 1) & + 3._dp*wfn(:, i, l, -1) - wfn(:, i, l, -3))/delta**3 CASE DEFAULT - CPABORT("Only 1, 2, 3 are supported as the number of response derivatives") + CPABORT("") END SELECT END DO diff --git a/src/atom_kind_orbitals.F b/src/atom_kind_orbitals.F index 30ceb56c06..9604592ea5 100644 --- a/src/atom_kind_orbitals.F +++ b/src/atom_kind_orbitals.F @@ -273,7 +273,7 @@ CONTAINS ! total number of occupied orbitals IF (PRESENT(nocc) .AND. ghost) THEN nocc = 0 - ELSE IF (PRESENT(nocc)) THEN + ELSEIF (PRESENT(nocc)) THEN nocc = 0 DO l = 0, lmat DO k = 1, 7 @@ -813,11 +813,11 @@ CONTAINS ! set the method flag SELECT CASE (rel_control%rel_method) CASE DEFAULT - CPABORT("Unknown relativistic method for calculate_atomic_relkin") + CPABORT("") CASE (rel_dkh) SELECT CASE (rel_control%rel_DKH_order) CASE DEFAULT - CPABORT("Unknown DKH order for calculate_atomic_relkin") + CPABORT("") CASE (0) relativistic = do_dkh0_atom CASE (1) @@ -830,9 +830,9 @@ CONTAINS CASE (rel_zora) SELECT CASE (rel_control%rel_zora_type) CASE DEFAULT - CPABORT("Unknown ZORA type for calculate_atomic_relkin") + CPABORT("") CASE (rel_zora_full) - CPABORT("ZORA full not yet implemented in calculate_atomic_relkin") + CPABORT("") CASE (rel_zora_mp) relativistic = do_zoramp_atom CASE (rel_sczora_mp) @@ -1053,7 +1053,7 @@ CONTAINS j = first_sgf(shell_index(l, k2), set_index(l, k2)) SELECT CASE (atom%relativistic) CASE DEFAULT - CPABORT("Unknown relativistic type for calculate_atomic_relkin") + CPABORT("") CASE (do_zoramp_atom, do_sczoramp_atom) DO m = 0, ll rtmat(i + m, j + m) = integrals%tzora(k1, k2, l) diff --git a/src/atom_operators.F b/src/atom_operators.F index 6f1e65e81f..668e348f67 100644 --- a/src/atom_operators.F +++ b/src/atom_operators.F @@ -120,14 +120,14 @@ CONTAINS rc = potential%rcon sc = potential%scon cpot(1:m) = (basis%grid%rad(1:m)/rc)**sc - ELSE IF (potential%conf_type == barrier_conf) THEN + ELSEIF (potential%conf_type == barrier_conf) THEN om = potential%rcon ron = potential%scon rc = ron + om DO i = 1, m IF (basis%grid%rad(i) < ron) THEN cpot(i) = 0.0_dp - ELSE IF (basis%grid%rad(i) < rc) THEN + ELSEIF (basis%grid%rad(i) < rc) THEN x = (basis%grid%rad(i) - ron)/om x = 1._dp - x cpot(i) = -6._dp*x**5 + 15._dp*x**4 - 10._dp*x**3 + 1._dp @@ -138,7 +138,7 @@ CONTAINS END IF END DO ELSE - CPABORT("Unknown potential confinement type for atom_int_setup") + CPABORT("") END IF CALL numpot_matrix(integrals%conf, cpot, basis, 0) DEALLOCATE (cpot) @@ -147,7 +147,7 @@ CONTAINS SELECT CASE (basis%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for atom_int_setup") + CPABORT("") CASE (GTO_BASIS) DO l = 0, lmat n = integrals%n(l) @@ -283,7 +283,7 @@ CONTAINS CPASSERT(.NOT. integrals%eri_coulomb) CPASSERT(.NOT. integrals%eri_exchange) CASE (NUM_BASIS) - CPABORT("Numerical basis not yet implemented for atom_int_setup") + CPABORT("") END SELECT ! setup transformation matrix to get an orthogonal basis, remove linear dependencies @@ -366,7 +366,7 @@ CONTAINS SELECT CASE (basis%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for atom_ppint_setup") + CPABORT("") CASE (GTO_BASIS) SELECT CASE (potential%ppot_type) @@ -431,7 +431,7 @@ CONTAINS CASE (sgp_pseudo) CALL sgpint_setup(integrals, basis, potential) CASE DEFAULT - CPABORT("Unknown pseudopotential type for atom_ppint_setup") + CPABORT("") END SELECT CASE (CGTO_BASIS) @@ -508,7 +508,7 @@ CONTAINS CASE (sgp_pseudo) CALL sgpint_setup(integrals, basis, potential) CASE DEFAULT - CPABORT("Unknown pseudopotential type for atom_ppint_setup") + CPABORT("") END SELECT CASE (STO_BASIS) @@ -593,11 +593,11 @@ CONTAINS CASE (sgp_pseudo) CALL sgpint_setup(integrals, basis, potential) CASE DEFAULT - CPABORT("Unknown pseudopotential type for atom_ppint_setup") + CPABORT("") END SELECT CASE (NUM_BASIS) - CPABORT("Numerical basis not yet implemented for atom_ppint_setup") + CPABORT("") END SELECT ! add ecp_pseudo using numerical representation of basis @@ -833,7 +833,7 @@ CONTAINS SELECT CASE (reltyp) CASE DEFAULT - CPABORT("Unknown relativistic type for atom_relint_setup") + CPABORT("") CASE (do_nonrel_atom, do_zoramp_atom, do_sczoramp_atom) dkhorder = -1 CASE (do_dkh0_atom) @@ -848,7 +848,7 @@ CONTAINS SELECT CASE (reltyp) CASE DEFAULT - CPABORT("Unknown relativistic type for atom_relint_setup") + CPABORT("") CASE (do_nonrel_atom) ! nothing to do NULLIFY (integrals%tzora, integrals%hdkh) @@ -951,7 +951,7 @@ CONTAINS SELECT CASE (basis%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for atom_relint_setup") + CPABORT("") CASE (GTO_BASIS, CGTO_BASIS) DO l = 0, lmat @@ -971,9 +971,9 @@ CONTAINS END DO CASE (STO_BASIS) - CPABORT("Slater-type basis not yet implemented for atom_relint_setup") + CPABORT("") CASE (NUM_BASIS) - CPABORT("Numerical basis not yet implemented for atom_relint_setup") + CPABORT("") END SELECT CALL dkh_integrals(integrals, basis, dkhorder, sp, tp, vp, pvp) @@ -1022,7 +1022,7 @@ CONTAINS CALL dkh_atom_transformation(sp(1:m, 1:m, l), vp(1:m, 1:m, l), tp(1:m, 1:m, l), pvp(1:m, 1:m, l), m, order) SELECT CASE (basis%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for dkh_integrals") + CPABORT("") CASE (GTO_BASIS) CPASSERT(n == m) integrals%hdkh(1:n, 1:n, l) = tp(1:n, 1:n, l) + vp(1:n, 1:n, l) @@ -1030,9 +1030,9 @@ CONTAINS CALL contract2(integrals%hdkh(1:n, 1:n, l), tp(1:m, 1:m, l), basis%cm(1:m, 1:n, l)) CALL contract2add(integrals%hdkh(1:n, 1:n, l), vp(1:m, 1:m, l), basis%cm(1:m, 1:n, l)) CASE (STO_BASIS) - CPABORT("Slater-type basis not yet implemented for dkh_integrals") + CPABORT("") CASE (NUM_BASIS) - CPABORT("Numerical basis not yet implemented for dkh_integrals") + CPABORT("") END SELECT ELSE integrals%hdkh(1:n, 1:n, l) = 0._dp @@ -1062,7 +1062,7 @@ CONTAINS IF (ebas) THEN SELECT CASE (basis_a%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for atom_basis_projection_overlap") + CPABORT("") CASE (GTO_BASIS) DO l = 0, lmat na = basis_a%nbas(l) diff --git a/src/atom_optimization.F b/src/atom_optimization.F index 8d4986d7a8..2b64542070 100644 --- a/src/atom_optimization.F +++ b/src/atom_optimization.F @@ -221,10 +221,10 @@ CONTAINS IF (nm < 1) nm = history%max_history fmat = a*history%hmat(nnow)%fmat + (1._dp - a)*history%hmat(nm)%fmat END IF - ELSE IF (history%hlen == 1) THEN + ELSEIF (history%hlen == 1) THEN fmat = history%hmat(nnow)%fmat ELSE - CPABORT("Length of matrix history hlen < 1") + CPABORT("") END IF END SUBROUTINE atom_opt_fmat diff --git a/src/atom_output.F b/src/atom_output.F index 8562be639a..32414a31f0 100644 --- a/src/atom_output.F +++ b/src/atom_output.F @@ -192,19 +192,16 @@ CONTAINS WRITE (iw, '(T36,A,T61,F20.12)') " Virial (-V/T) ::", -atom%energy%epot/atom%energy%ekin END IF WRITE (iw, '(T36,A,T61,F20.12)') " Core Energy ::", atom%energy%ecore - IF (atom%energy%exc /= 0._dp) THEN + IF (atom%energy%exc /= 0._dp) & WRITE (iw, '(T36,A,T61,F20.12)') " XC Energy ::", atom%energy%exc - END IF WRITE (iw, '(T36,A,T61,F20.12)') " Coulomb Energy ::", atom%energy%ecoulomb - IF (atom%energy%eexchange /= 0._dp) THEN + IF (atom%energy%eexchange /= 0._dp) & WRITE (iw, '(T34,A,T61,F20.12)') "HF Exchange Energy ::", atom%energy%eexchange - END IF IF (atom%potential%ppot_type /= NO_PSEUDO) THEN WRITE (iw, '(T20,A,T61,F20.12)') " Total Pseudopotential Energy ::", atom%energy%epseudo WRITE (iw, '(T20,A,T61,F20.12)') " Local Pseudopotential Energy ::", atom%energy%eploc - IF (atom%energy%elsd /= 0._dp) THEN + IF (atom%energy%elsd /= 0._dp) & WRITE (iw, '(T20,A,T61,F20.12)') " Local Spin-potential Energy ::", atom%energy%elsd - END IF WRITE (iw, '(T20,A,T61,F20.12)') " Nonlocal Pseudopotential Energy ::", atom%energy%epnl END IF IF (atom%potential%confinement) THEN @@ -372,9 +369,9 @@ CONTAINS END DO WRITE (iw, '(" ",79("*"))') CASE (NUM_BASIS) - CPABORT("Numerical basis not yet implemented for atom_print_basis") + CPABORT("") CASE DEFAULT - CPABORT("Unknown basis type for atom_print_basis") + CPABORT("") END SELECT END SUBROUTINE atom_print_basis @@ -429,9 +426,7 @@ CONTAINS END IF END DO CASE (CGTO_BASIS) - CALL cp_abort(__LOCATION__, & - "Contracted Gaussian-type basis not yet implemented "// & - "for atom_print_basis_file") + CPABORT("") CASE (STO_BASIS) WRITE (iw, '(T3,A)') "BASIS_TYPE SLATER" DO l = 0, lmat @@ -466,9 +461,9 @@ CONTAINS END IF END DO CASE (NUM_BASIS) - CPABORT("Numerical basis not yet implemented for atom_print_basis_file") + CPABORT("") CASE DEFAULT - CPABORT("Unknown basis type for atom_print_basis_file") + CPABORT("") END SELECT IF (PRESENT(wfn)) THEN @@ -515,6 +510,7 @@ CONTAINS INTEGER, INTENT(IN) :: iw CHARACTER(len=160) :: shortform + CHARACTER(LEN=20) :: tmpStr CHARACTER(len=:), ALLOCATABLE :: reference INTEGER :: ifun, il, meth, myfun, reltyp LOGICAL :: lsd @@ -528,7 +524,7 @@ CONTAINS xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL") SELECT CASE (meth) CASE DEFAULT - CPABORT("Unknown method for atom_print_method") + CPABORT("") CASE (do_rks_atom) CALL section_vals_val_get(xc_fun_section, "_SECTION_PARAMETERS_", i_val=myfun) CASE (do_uks_atom) @@ -543,7 +539,7 @@ CONTAINS SELECT CASE (meth) CASE DEFAULT - CPABORT("Unknown method for atom_print_method") + CPABORT("") CASE (do_rks_atom) IF (iw > 0) WRITE (iw, fmt="(/,' METHOD | Restricted Kohn-Sham Calculation')") CASE (do_uks_atom) @@ -581,7 +577,7 @@ CONTAINS SELECT CASE (reltyp) CASE DEFAULT - CPABORT("Unknown relativistic type for atom_print_method") + CPABORT("") CASE (do_nonrel_atom) IF (iw > 0) WRITE (iw, fmt="(' METHOD | Nonrelativistic Calculation')") CASE (do_zoramp_atom) @@ -604,6 +600,8 @@ CONTAINS lsd = (meth == do_uks_atom) IF (myfun /= xc_none) THEN + CALL section_vals_val_get(xc_section, "FUNCTIONAL_ROUTINE", c_val=tmpStr) + IF (iw > 0) WRITE (iw, fmt="(' FUNCTIONAL| ROUTINE=',a)") TRIM(tmpStr) CALL xc_functionals_expand(xc_fun_section, xc_section) IF (iw > 0) THEN ifun = 0 @@ -734,7 +732,7 @@ CONTAINS END DO END DO CASE DEFAULT - CPABORT("Unknown pseudopotential type for atom_print_potential") + CPABORT("") END SELECT IF (potential%confinement) THEN IF (potential%conf_type == poly_conf) THEN @@ -746,7 +744,7 @@ CONTAINS WRITE (iw, '(T57,A,F12.6,A)') "w =", potential%rcon, " Bohr" WRITE (iw, '(T57,A,F12.6,A)') "ron =", potential%scon, " Bohr" ELSE - CPABORT("Unknown potential confinement type") + CPABORT("") END IF ELSE WRITE (iw, '(/,T10,A)') " No Confinement Potential is applied " @@ -866,7 +864,7 @@ CONTAINS SELECT CASE (atom%method_type) CASE DEFAULT - CPABORT("Unknown method type for atom_print_orbitals") + CPABORT("") CASE (do_rks_atom) CALL atom_print_orbitals_helper(atom, atom%orbitals%wfn, "", iw) CASE (do_uks_atom) @@ -878,7 +876,7 @@ CONTAINS CALL atom_print_orbitals_helper(atom, atom%orbitals%wfna, "Alpha", iw) CALL atom_print_orbitals_helper(atom, atom%orbitals%wfnb, "Beta", iw) CASE (do_rohf_atom) - CPABORT("ROHF not yet implemented for atom_print_orbitals") + CPABORT("") END SELECT graph = .FALSE. @@ -888,7 +886,7 @@ CONTAINS fnbody = TRIM(ptable(z)%symbol)//"_PPorbital" SELECT CASE (atom%method_type) CASE DEFAULT - CPABORT("Unknown method type for atom_print_orbitals") + CPABORT("") CASE (do_rks_atom) CALL atom_orbitals_grace(atom, atom%orbitals%wfn, fnbody) CASE (do_uks_atom) @@ -900,7 +898,7 @@ CONTAINS CALL atom_orbitals_grace(atom, atom%orbitals%wfna, TRIM(fnbody)//"alpha") CALL atom_orbitals_grace(atom, atom%orbitals%wfnb, TRIM(fnbody)//"beta") CASE (do_rohf_atom) - CPABORT("ROHF not yet implemented for atom_print_orbitals") + CPABORT("") END SELECT END IF diff --git a/src/atom_pseudo.F b/src/atom_pseudo.F index c77de88e67..7064b7a535 100644 --- a/src/atom_pseudo.F +++ b/src/atom_pseudo.F @@ -257,10 +257,10 @@ CONTAINS ne = state%occupation(l, k) IF (ne == 0._dp) THEN !empty shell EXIT !assume there are no holes - ELSE IF (ne == 2._dp*nm) THEN !closed shell + ELSEIF (ne == 2._dp*nm) THEN !closed shell state%occa(l, k) = nm state%occb(l, k) = nm - ELSE IF (state%multiplicity == -2) THEN !High spin case + ELSEIF (state%multiplicity == -2) THEN !High spin case state%occa(l, k) = MIN(ne, nm) state%occb(l, k) = MAX(0._dp, ne - nm) ELSE diff --git a/src/atom_set_basis.F b/src/atom_set_basis.F index f66006b6d4..767bc5a76e 100644 --- a/src/atom_set_basis.F +++ b/src/atom_set_basis.F @@ -204,7 +204,7 @@ CONTAINS basis%ddbf(k, i, l) = (REAL(l*(l - 1), dp)*rk**(l - 2) - & 2._dp*al*REAL(2*l + 1, dp)*rk**(l) + 4._dp*al*rk**(l + 2))*ear END DO - ELSE IF (basis%basis_type == CGTO_BASIS) THEN + ELSEIF (basis%basis_type == CGTO_BASIS) THEN DO k = 1, nr rk = basis%grid%rad(k) ear = EXP(-al*basis%grid%rad(k)**2) diff --git a/src/atom_sgp.F b/src/atom_sgp.F index 2289ec8964..e1553aabeb 100644 --- a/src/atom_sgp.F +++ b/src/atom_sgp.F @@ -122,10 +122,10 @@ CONTAINS ! generate the transformed potentials IF (is_ecp) THEN CALL ecp_sgp_constr(ecp_pot, sgp_pot, basis) - ELSE IF (is_upf) THEN + ELSEIF (is_upf) THEN CALL upf_sgp_constr(upf_pot, sgp_pot, basis) ELSE - CPABORT("Either ecp_pot or upf_pot is needed for sgp_construction") + CPABORT("") END IF NULLIFY (core, hnl) @@ -137,10 +137,10 @@ CONTAINS ! IF (is_ecp) THEN CALL ecpints(hnl%op, basis, ecp_pot) - ELSE IF (is_upf) THEN + ELSEIF (is_upf) THEN CALL upfints(core%op, hnl%op, basis, upf_pot, cutpotu, sgp_pot%ac_local) ELSE - CPABORT("Either ecp_pot or upf_pot is needed for sgp_construction") + CPABORT("") END IF ! CALL sgpints(score%op, shnl%op, basis, sgp_pot, cutpots) @@ -170,7 +170,7 @@ CONTAINS errcc = SQRT(errcc/REAL(n, KIND=dp)) DEALLOCATE (cgauss) ELSE - CPABORT("sgp_pot%has_nlcc requires is_upf") + CPABORT("") END IF error(3) = errcc END IF @@ -239,17 +239,17 @@ CONTAINS IF (iw > 0) WRITE (iw, '(" No Pseudopotential available for transformation. ")') do_transform = .FALSE. CASE DEFAULT - CPABORT("Unknown ppot_type") + CPABORT("") END SELECT ! generate the transformed potentials IF (do_transform) THEN IF (is_ecp) THEN CALL ecp_sgp_constr(ecp_pot, sgp_pot, atom_ref%basis) - ELSE IF (is_upf) THEN + ELSEIF (is_upf) THEN CALL upf_sgp_constr(upf_pot, sgp_pot, atom_ref%basis) ELSE - CPABORT("Either ecp_pseudo or upf_pseudo is needed for atom_sgp_construction") + CPABORT("") END IF END IF @@ -279,10 +279,10 @@ CONTAINS ! IF (is_ecp) THEN CALL ecpints(hnl%op, atom_ref%basis, ecp_pot) - ELSE IF (is_upf) THEN + ELSEIF (is_upf) THEN CALL upfints(core%op, hnl%op, atom_ref%basis, upf_pot, cutpotu, sgp_pot%ac_local) ELSE - CPABORT("Either ecp_pseudo or upf_pseudo is needed for atom_sgp_construction") + CPABORT("") END IF ! CALL sgpints(score%op, shnl%op, atom_ref%basis, sgp_pot, cutpots) @@ -319,7 +319,7 @@ CONTAINS errcc = SQRT(errcc/REAL(n, KIND=dp)) DEALLOCATE (cgauss) ELSE - CPABORT("sgp_pot%has_nlcc requires is_upf") + CPABORT("") END IF IF (iw > 0) THEN WRITE (iw, '(" Non-linear core correction: core density")') diff --git a/src/atom_types.F b/src/atom_types.F index a1a2a54115..502369a13b 100644 --- a/src/atom_types.F +++ b/src/atom_types.F @@ -414,9 +414,8 @@ CONTAINS CALL allocate_grid_atom(basis%grid) CALL section_vals_val_get(basis_section, "QUADRATURE", i_val=quadtype) CALL section_vals_val_get(basis_section, "GRID_POINTS", i_val=ngp) - IF (ngp <= 0) THEN + IF (ngp <= 0) & CPABORT("The number of radial grid points must be greater than zero.") - END IF CALL create_grid_atom(basis%grid, ngp, 1, 1, 0, quadtype) basis%grid%nr = ngp basis%geometrical = .FALSE. @@ -841,9 +840,8 @@ CONTAINS CALL allocate_grid_atom(gbasis%grid) ngp = SIZE(r) quadtype = do_gapw_log - IF (ngp <= 0) THEN + IF (ngp <= 0) & CPABORT("The number of radial grid points must be greater than zero.") - END IF CALL create_grid_atom(gbasis%grid, ngp, 1, 1, 0, quadtype) gbasis%grid%nr = ngp gbasis%grid%rad(:) = r(:) diff --git a/src/atom_upf.F b/src/atom_upf.F index 8c226de646..3a19e15d04 100644 --- a/src/atom_upf.F +++ b/src/atom_upf.F @@ -218,39 +218,39 @@ CONTAINS IF (nametag(2:8) == "PP_INFO") THEN CPASSERT(nametag(9:9) == ">") CALL upf_info_section(parser, pot) - ELSE IF (nametag(2:10) == "PP_HEADER") THEN + ELSEIF (nametag(2:10) == "PP_HEADER") THEN IF (.NOT. (nametag(11:11) == ">")) THEN CALL upf_header_option(parser, pot) END IF - ELSE IF (nametag(2:8) == "PP_MESH") THEN + ELSEIF (nametag(2:8) == "PP_MESH") THEN IF (.NOT. (nametag(9:9) == ">")) THEN CALL upf_mesh_option(parser, pot) END IF CALL upf_mesh_section(parser, pot) - ELSE IF (nametag(2:8) == "PP_NLCC") THEN + ELSEIF (nametag(2:8) == "PP_NLCC") THEN IF (nametag(9:9) == ">") THEN CALL upf_nlcc_section(parser, pot, .FALSE.) ELSE CALL upf_nlcc_section(parser, pot, .TRUE.) END IF - ELSE IF (nametag(2:9) == "PP_LOCAL") THEN + ELSEIF (nametag(2:9) == "PP_LOCAL") THEN IF (nametag(10:10) == ">") THEN CALL upf_local_section(parser, pot, .FALSE.) ELSE CALL upf_local_section(parser, pot, .TRUE.) END IF - ELSE IF (nametag(2:12) == "PP_NONLOCAL") THEN + ELSEIF (nametag(2:12) == "PP_NONLOCAL") THEN CPASSERT(nametag(13:13) == ">") CALL upf_nonlocal_section(parser, pot) - ELSE IF (nametag(2:13) == "PP_SEMILOCAL") THEN + ELSEIF (nametag(2:13) == "PP_SEMILOCAL") THEN CALL upf_semilocal_section(parser, pot) - ELSE IF (nametag(2:9) == "PP_PSWFC") THEN + ELSEIF (nametag(2:9) == "PP_PSWFC") THEN ! skip section for now - ELSE IF (nametag(2:11) == "PP_RHOATOM") THEN + ELSEIF (nametag(2:11) == "PP_RHOATOM") THEN ! skip section for now - ELSE IF (nametag(2:7) == "PP_PAW") THEN + ELSEIF (nametag(2:7) == "PP_PAW") THEN ! skip section for now - ELSE IF (nametag(2:6) == "/UPF>") THEN + ELSEIF (nametag(2:6) == "/UPF>") THEN EXIT END IF END IF @@ -856,7 +856,7 @@ CONTAINS END IF IF (icount > ms) EXIT END DO - ELSE IF (string(1:15) == "") THEN + ELSEIF (string(1:15) == "") THEN EXIT ELSE ! diff --git a/src/atom_utils.F b/src/atom_utils.F index ae92b95ee4..c3e79b2847 100644 --- a/src/atom_utils.F +++ b/src/atom_utils.F @@ -539,7 +539,7 @@ CONTAINS IF (iw > 0) WRITE (iw, fmt="(' ZMP | ERROR! External grid dimension ',I4,' differs from internal grid ',I4)") & nr, atom%basis%grid%nr IF (iw > 0) WRITE (iw, fmt="(' ZMP | ERROR! Stopping ZMP calculation')") - CPABORT("Unable to continue reading external density file") + CPABORT("") END IF DO ir = 1, nr @@ -549,7 +549,7 @@ CONTAINS IF (iw > 0) WRITE (iw, fmt='(" ZMP |",T20,"R_out[bohr]",T36,"R_in[bohr]",T61,"R_diff[bohr]")') IF (iw > 0) WRITE (iw, fmt='(" ZMP |",T14,E24.15,T39,E24.15,T64,E24.15)') & rr, atom%basis%grid%rad(ir), ABS(rr - atom%basis%grid%rad(ir)) - CPABORT("Unable to continue reading external density file") + CPABORT("") END IF END DO CALL close_file(unit_number=extunit) @@ -626,7 +626,7 @@ CONTAINS IF (iw > 0) WRITE (iw, fmt="(' ZMP | ERROR! External grid dimension ',I4,' differs from internal grid ',I4)") & nr, atom%basis%grid%nr IF (iw > 0) WRITE (iw, fmt="(' ZMP | ERROR! Stopping ZMP calculation')") - CPABORT("Unable to continue reading external v_xc file") + CPABORT("") END IF DO ir = 1, nr READ (extunit, *) rr, vxc(ir) @@ -635,7 +635,7 @@ CONTAINS IF (iw > 0) WRITE (iw, fmt='(" ZMP |",T20,"R_out[bohr]",T36,"R_in[bohr]",T61,"R_diff[bohr]")') IF (iw > 0) WRITE (iw, fmt='(" ZMP |",T14,E24.15,T39,E24.15,T64,E24.15)') & rr, atom%basis%grid%rad(ir), ABS(rr - atom%basis%grid%rad(ir)) - CPABORT("Unable to continue reading external v_xc file") + CPABORT("") END IF END DO @@ -737,9 +737,7 @@ CONTAINS corden(:) = corden(:) - REAL(2*j - 2, dp)*fe(:)*rc**(2*j - 2)*cval/a2 END IF ELSE - CALL cp_abort(__LOCATION__, & - "Only , , are supported as "// & - "in atom_core_density, found <"//TRIM(my_typ)//">") + CPABORT("") END IF END DO END DO @@ -769,9 +767,7 @@ CONTAINS CALL spline3ders(potential%upf_pot%r(1:n), potential%upf_pot%rho_nlcc(1:n), rval(1:m), & d2ynew=rhoc(1:m)) ELSE - CALL cp_abort(__LOCATION__, & - "Only , , are supported as "// & - "in atom_core_density, found <"//TRIM(my_typ)//">") + CPABORT("") END IF IF (reverse) THEN DO i = 1, m @@ -1135,7 +1131,7 @@ CONTAINS IF (MAXVAL(ABS(pmat(:, :, l))) < 1.e-14_dp) CYCLE SELECT CASE (basis%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for coulomb_potential_analytic") + CPABORT("") CASE (GTO_BASIS) DO i = 1, basis%nbas(l) DO j = i, basis%nbas(l) @@ -1532,7 +1528,7 @@ CONTAINS SELECT CASE (basis%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for potential_analytic") + CPABORT("") CASE (GTO_BASIS) DO i = 1, basis%nbas(la) DO j = 1, basis%nbas(lb) @@ -1617,8 +1613,7 @@ CONTAINS expa(:) = EXP(-z(:)**2)/sab**(ll + 2)/2._dp**((ll + nu)/2 + 2) SELECT CASE (ll) CASE DEFAULT - CALL cp_abort(__LOCATION__, & - "Only 0, 1, 2, 3, 4, 5, 6 are supported as the value of ll") + CPABORT("") CASE (0) CPASSERT(nu == 0) CASE (1) @@ -1627,8 +1622,7 @@ CONTAINS CASE (2) SELECT CASE (nu) CASE DEFAULT - CALL cp_abort(__LOCATION__, & - "Only 0, 2 are supported as the value of nu when ll = 2") + CPABORT("") CASE (0) erfa(:) = erfa(:) - 2._dp*expa(:) CASE (2) @@ -1637,8 +1631,7 @@ CONTAINS CASE (3) SELECT CASE (nu) CASE DEFAULT - CALL cp_abort(__LOCATION__, & - "Only 1, 3 are supported as the value of nu when ll = 3") + CPABORT("") CASE (1) erfa(:) = erfa(:) - expa(:)*(12._dp*z(:) + 30._dp/z(:)) CASE (3) @@ -1647,8 +1640,7 @@ CONTAINS CASE (4) SELECT CASE (nu) CASE DEFAULT - CALL cp_abort(__LOCATION__, & - "Only 0, 2, 4 are supported as the value of nu when ll = 4") + CPABORT("") CASE (0) erfa(:) = erfa(:) - expa(:)*(4._dp*z(:)**2 + 14._dp) CASE (2) @@ -1659,8 +1651,7 @@ CONTAINS CASE (5) SELECT CASE (nu) CASE DEFAULT - CALL cp_abort(__LOCATION__, & - "Only 1, 3, 5 are supported as the value of nu when ll = 5") + CPABORT("") CASE (1) erfa(:) = erfa(:) - expa(:)*(24._dp*z(:)**3 + 108._dp*z(:) + 210._dp/z(:)) CASE (3) @@ -1672,8 +1663,7 @@ CONTAINS CASE (6) SELECT CASE (nu) CASE DEFAULT - CALL cp_abort(__LOCATION__, & - "Only 0, 2, 4, 6 are supported as the value of nu when ll = 6") + CPABORT("") CASE (0) erfa(:) = erfa(:) - expa(:)*(8._dp*z(:)**4 + 44._dp*z(:)**2 + 114._dp) CASE (2) @@ -1890,7 +1880,7 @@ CONTAINS END DO END DO CASE DEFAULT - CPABORT("Only 0, 1, 2 are supported as the value of derivatives") + CPABORT("") END SELECT END SUBROUTINE numpot_matrix @@ -2241,9 +2231,9 @@ CONTAINS CASE (do_uks_atom, do_uhf_atom) spinpol = .TRUE. CASE (do_rohf_atom) - CPABORT("ROHF not yet implemented for get_rho0") + CPABORT("") CASE DEFAULT - CPABORT("Unknown method for get_rho0") + CPABORT("") END SELECT nr = atom%basis%grid%nr @@ -2444,7 +2434,7 @@ CONTAINS m = basis%nprim(l) SELECT CASE (basis%basis_type) CASE DEFAULT - CPABORT("Unknown basis type for atom_completeness") + CPABORT("") CASE (GTO_BASIS) CALL sg_overlap(omat(1:n, 1:n, l), l, basis%am(1:n, l), basis%am(1:n, l)) CASE (CGTO_BASIS) @@ -2456,7 +2446,7 @@ CONTAINS CALL sto_overlap(omat(1:n, 1:n, l), basis%ns(1:n, l), basis%as(1:n, l), & basis%ns(1:n, l), basis%as(1:n, l)) CASE (NUM_BASIS) - CPABORT("Numerical basis not yet implemented for atom_completeness") + CPABORT("") END SELECT CALL invmat_symm(omat(1:n, 1:n, l)) END DO @@ -2549,7 +2539,7 @@ CONTAINS ja = ibptr(ia, la) jb = ibptr(ib, lb) smat(ja:ja + nna - 1, jb:jb + nnb - 1) = smat(ja:ja + nna - 1, jb:jb + nnb - 1) + sab(1:nna, 1:nnb) - ELSE IF (basis%basis_type == CGTO_BASIS) THEN + ELSEIF (basis%basis_type == CGTO_BASIS) THEN DO ka = 1, basis%nbas(la) DO kb = 1, basis%nbas(lb) ja = ibptr(ka, la) @@ -2572,7 +2562,7 @@ CONTAINS jb = ibptr(ib, lb) smat(ja:ja + nna - 1, jb:jb + nnb - 1) = smat(ja:ja + nna - 1, jb:jb + nnb - 1) & + sab(1:nna, 1:nnb) - ELSE IF (basis%basis_type == CGTO_BASIS) THEN + ELSEIF (basis%basis_type == CGTO_BASIS) THEN DO ka = 1, basis%nbas(la) DO kb = 1, basis%nbas(lb) ja = ibptr(ka, la) diff --git a/src/atoms_input.F b/src/atoms_input.F index 1156efb330..ec9edc325e 100644 --- a/src/atoms_input.F +++ b/src/atoms_input.F @@ -20,8 +20,7 @@ MODULE atoms_input USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind - USE cell_types, ONLY: cell_transform_input_cartesian,& - cell_type,& + USE cell_types, ONLY: cell_type,& pbc,& scaled_to_real USE cp_linked_list_input, ONLY: cp_sll_val_next,& @@ -144,9 +143,8 @@ CONTAINS EXIT END IF END DO - IF (LEN_TRIM(line_att(start_c:end_c - 1)) == 0) THEN + IF (LEN_TRIM(line_att(start_c:end_c - 1)) == 0) & CPABORT("incorrectly formatted line in coord section'"//line_att//"'") - END IF IF (wrd == 1) THEN atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1))) ELSE @@ -196,26 +194,24 @@ CONTAINS EXIT END IF END DO - IF (LEN_TRIM(line_att(start_c:end_c - 1)) == 0) THEN + IF (LEN_TRIM(line_att(start_c:end_c - 1)) == 0) & CALL cp_abort(__LOCATION__, & "Incorrectly formatted input line for atom "// & TRIM(ADJUSTL(cp_to_string(iatom)))// & " found in COORD section. Input line: <"// & TRIM(line_att)//"> ") - END IF SELECT CASE (wrd) CASE (1) atom_info%id_atmname(iatom) = str2id(s2s(line_att(start_c:end_c - 1))) CASE (2:4) CALL read_float_object(line_att(start_c:end_c - 1), & atom_info%r(wrd - 1, iatom), error_message) - IF (LEN_TRIM(error_message) /= 0) THEN + IF (LEN_TRIM(error_message) /= 0) & CALL cp_abort(__LOCATION__, & "Incorrectly formatted input line for atom "// & TRIM(ADJUSTL(cp_to_string(iatom)))// & " found in COORD section. "//TRIM(error_message)// & " Input line: <"//TRIM(line_att)//"> ") - END IF CASE (5) READ (line_att(start_c:end_c - 1), *) strtmp atom_info%id_molname(iatom) = str2id(strtmp) @@ -249,7 +245,6 @@ CONTAINS CALL scaled_to_real(atom_info%r(:, iatom), r0, cell) ELSE atom_info%r(:, iatom) = atom_info%r(:, iatom)*unit_conv - CALL cell_transform_input_cartesian(cell, atom_info%r(:, iatom)) END IF END DO IF (my_save_mem) CALL section_vals_remove_values(coord_section) @@ -346,9 +341,8 @@ CONTAINS EXIT END IF END DO - IF (wrd /= 5 .AND. end_c >= LEN(line_att) + 1) THEN + IF (wrd /= 5 .AND. end_c >= LEN(line_att) + 1) & CPABORT("incorrectly formatted line in coord section'"//line_att//"'") - END IF IF (wrd == 1) THEN at_name(ishell) = line_att(start_c:end_c - 1) CALL uppercase(at_name(ishell)) @@ -397,9 +391,8 @@ CONTAINS EXIT END IF END DO - IF (wrd /= 5 .AND. end_c >= LEN(line_att) + 1) THEN + IF (wrd /= 5 .AND. end_c >= LEN(line_att) + 1) & CPABORT("incorrectly formatted line in coord section'"//line_att//"'") - END IF IF (wrd == 1) THEN at_name_c(ishell) = line_att(start_c:end_c - 1) CALL uppercase(at_name_c(ishell)) @@ -426,10 +419,9 @@ CONTAINS IF ((TRIM(at_name(ishell)) == TRIM(name_kind)) .AND. is_shell) THEN sh_index = particle_set(at_index(ishell))%shell_index IF (shell_scaled_coordinates) THEN - CALL scaled_to_real(shell_particle_set(sh_index)%r(:), r(:, ishell), cell) + CALL scaled_to_real(r(:, ishell), shell_particle_set(sh_index)%r(:), cell) ELSE shell_particle_set(sh_index)%r(:) = r(:, ishell)*unit_conv_shell - CALL cell_transform_input_cartesian(cell, shell_particle_set(sh_index)%r(:)) END IF shell_particle_set(sh_index)%atom_index = at_index(ishell) @@ -444,10 +436,9 @@ CONTAINS rab = pbc(shell_particle_set(sh_index)%r, core_particle_set(sh_index)%r, cell) ELSE IF (explicit) THEN IF (core_scaled_coordinates) THEN - CALL scaled_to_real(core_particle_set(sh_index)%r(:), rc(:, ishell), cell) + CALL scaled_to_real(rc(:, ishell), core_particle_set(sh_index)%r(:), cell) ELSE core_particle_set(sh_index)%r(:) = rc(:, ishell)*unit_conv_core - CALL cell_transform_input_cartesian(cell, core_particle_set(sh_index)%r(:)) END IF core_particle_set(sh_index)%atom_index = at_index_c(ishell) rab = pbc(shell_particle_set(sh_index)%r, core_particle_set(sh_index)%r, cell) diff --git a/src/auto_basis.F b/src/auto_basis.F index 23546df6e7..94bccf5995 100644 --- a/src/auto_basis.F +++ b/src/auto_basis.F @@ -61,7 +61,7 @@ CONTAINS INTEGER, INTENT(IN), OPTIONAL :: basis_sort CHARACTER(LEN=2) :: element_symbol - CHARACTER(LEN=default_string_length) :: bsname, kname + CHARACTER(LEN=default_string_length) :: bsname INTEGER :: i, j, jj, l, laux, linc, lmax, lval, lx, & nsets, nx, z INTEGER, DIMENSION(0:18) :: nval @@ -84,7 +84,7 @@ CONTAINS 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp] ! CPASSERT(.NOT. ASSOCIATED(ri_aux_basis_set)) - NULLIFY (orb_basis_set, econf) + NULLIFY (orb_basis_set) IF (.NOT. PRESENT(basis_type)) THEN CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB") ELSE @@ -106,15 +106,6 @@ CONTAINS CALL init_orbital_pointers(2*lmax) CALL get_basis_products(lmax, zmin, zmax, zeff, pmin, pmax, peff) CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol) - IF (.NOT. ASSOCIATED(econf)) THEN - CALL get_qs_kind(qs_kind, name=kname) - CALL cp_abort(__LOCATION__, & - "AUTO_BASIS RI_AUX cannot process atom kind "// & - "<"//TRIM(ADJUSTL(kname))//"> due to missing "// & - "definition of potential or electron configuration; "// & - "consider setting keyword ELEC_CONF explicitly for "// & - "GHOST atom kind that has assigned a basis set") - END IF CALL get_ptable_info(element_symbol, ielement=z) lval = 0 DO l = 0, MAXVAL(UBOUND(econf)) @@ -245,7 +236,7 @@ CONTAINS LOGICAL, INTENT(IN), OPTIONAL :: exact_1c_terms, tda_kernel CHARACTER(LEN=2) :: element_symbol - CHARACTER(LEN=default_string_length) :: bsname, kname + CHARACTER(LEN=default_string_length) :: bsname INTEGER :: i, j, l, laux, linc, lm, lmax, lval, n1, & n2, nsets, z INTEGER, DIMENSION(0:18) :: nval @@ -276,21 +267,12 @@ CONTAINS END IF ! CPASSERT(.NOT. ASSOCIATED(lri_aux_basis_set)) - NULLIFY (orb_basis_set, econf) + NULLIFY (orb_basis_set) CALL get_qs_kind(qs_kind, basis_set=orb_basis_set, basis_type="ORB") IF (ASSOCIATED(orb_basis_set)) THEN CALL get_basis_keyfigures(orb_basis_set, lmax, zmin, zmax, zeff) CALL get_basis_products(lmax, zmin, zmax, zeff, pmin, pmax, peff) CALL get_qs_kind(qs_kind, zeff=zval, elec_conf=econf, element_symbol=element_symbol) - IF (.NOT. ASSOCIATED(econf)) THEN - CALL get_qs_kind(qs_kind, name=kname) - CALL cp_abort(__LOCATION__, & - "AUTO_BASIS LRI_AUX cannot process atom kind "// & - "<"//TRIM(ADJUSTL(kname))//"> due to missing "// & - "definition of potential or electron configuration; "// & - "consider setting keyword ELEC_CONF explicitly for "// & - "GHOST atom kind that has assigned a basis set") - END IF CALL get_ptable_info(element_symbol, ielement=z) lval = 0 DO l = 0, MAXVAL(UBOUND(econf)) diff --git a/src/base/PACKAGE b/src/base/PACKAGE new file mode 100644 index 0000000000..397ef510b7 --- /dev/null +++ b/src/base/PACKAGE @@ -0,0 +1,4 @@ +{ + "description": "base routines needed to abstract away some machine/compiler dependent functionality", + "requires": [], +} diff --git a/src/base/base_hooks.F b/src/base/base_hooks.F index d31f199528..dd7931e047 100644 --- a/src/base/base_hooks.F +++ b/src/base/base_hooks.F @@ -145,9 +145,8 @@ CONTAINS IF (ASSOCIATED(timestop_hook)) THEN CALL timestop_hook(handle) ELSE - IF (handle /= -1) THEN + IF (handle /= -1) & CALL cp_abort(cp__l("base_hooks.F", __LINE__), "Got wrong handle") - END IF END IF END SUBROUTINE timestop diff --git a/src/base/base_uses.f90 b/src/base/base_uses.f90 index 39140a9adc..f9fa61b099 100644 --- a/src/base/base_uses.f90 +++ b/src/base/base_uses.f90 @@ -12,7 +12,7 @@ timeset,& timestop -#if defined(__OFFLOAD_CUDA) || defined(__OFFLOAD_HIP) || defined(__OFFLOAD_OPENCL) +#if defined(__OFFLOAD_CUDA) || defined(__OFFLOAD_HIP) #define __OFFLOAD #endif diff --git a/src/base/machine.F b/src/base/machine.F index a2e21f7fa0..80f7bbb22d 100644 --- a/src/base/machine.F +++ b/src/base/machine.F @@ -27,12 +27,24 @@ MODULE machine default_string_length, & dp, & int_8 -#if defined(__LIBXS) - USE libxs, ONLY: libxs_timer_tick, libxs_timer_duration, libxs_cpuid, & - LIBXS_TARGET_ARCH_GENERIC, LIBXS_X86_SSE42, LIBXS_X86_AVX, LIBXS_X86_AVX2, & - LIBXS_X86_AVX512, LIBXS_AARCH64, LIBXS_AARCH64_SVE128, & - LIBXS_AARCH64_SVE256, LIBXS_AARCH64_SVE512, & - C_NULL_PTR +#if defined(__LIBXSMM) +#include "libxsmm_version.h" +#if !defined(__LIBXSMM2) && (1 < __LIBXSMM || (1170000 < \ + (LIBXSMM_CONFIG_VERSION_MAJOR*1000000\ + +LIBXSMM_CONFIG_VERSION_MINOR*10000\ + +LIBXSMM_CONFIG_VERSION_UPDATE*100\ + +LIBXSMM_CONFIG_VERSION_PATCH))) +#define __LIBXSMM2 +#endif +#if defined(__LIBXSMM2) + USE libxsmm, ONLY: libxsmm_timer_tick, libxsmm_timer_duration, libxsmm_get_target_archid, & + LIBXSMM_TARGET_ARCH_GENERIC, LIBXSMM_X86_SSE4, LIBXSMM_X86_AVX, LIBXSMM_X86_AVX2, & + LIBXSMM_X86_AVX512_SKX, LIBXSMM_AARCH64_V81, LIBXSMM_AARCH64_SVE128 +#else + USE libxsmm, ONLY: libxsmm_timer_tick, libxsmm_timer_duration, libxsmm_get_target_archid, & + LIBXSMM_TARGET_ARCH_GENERIC, LIBXSMM_X86_SSE4, LIBXSMM_X86_AVX, LIBXSMM_X86_AVX2, & + LIBXSMM_X86_AVX512_SKX => LIBXSMM_X86_AVX512_CORE +#endif #endif IMPLICIT NONE @@ -140,8 +152,8 @@ CONTAINS FUNCTION m_walltime() RESULT(wt) REAL(KIND=dp) :: wt -#if defined(__LIBXS) - wt = libxs_timer_duration(0_int_8, libxs_timer_tick()) +#if defined(__LIBXSMM) + wt = libxsmm_timer_duration(0_int_8, libxsmm_timer_tick()) #else wt = omp_get_wtime() #endif @@ -186,36 +198,36 @@ CONTAINS ! ************************************************************************************************** PURE FUNCTION m_cpuid() INTEGER :: m_cpuid -#if !defined(__LIBXS) +#if !defined(__LIBXSMM) m_cpuid = m_cpuid_static() #else INTEGER :: archid m_cpuid = MACHINE_CPU_UNKNOWN - archid = libxs_cpuid(C_NULL_PTR) - IF (LIBXS_X86_SSE42 <= archid .AND. archid < LIBXS_X86_AVX) THEN + archid = libxsmm_get_target_archid() + IF (LIBXSMM_X86_SSE4 <= archid .AND. archid < LIBXSMM_X86_AVX) THEN m_cpuid = MACHINE_X86_SSE4 - ELSE IF (LIBXS_X86_AVX <= archid .AND. archid < LIBXS_X86_AVX2) THEN + ELSE IF (LIBXSMM_X86_AVX <= archid .AND. archid < LIBXSMM_X86_AVX2) THEN m_cpuid = MACHINE_X86_AVX - ELSE IF (LIBXS_X86_AVX2 <= archid .AND. archid < LIBXS_X86_AVX512) THEN + ELSE IF (LIBXSMM_X86_AVX2 <= archid .AND. archid < LIBXSMM_X86_AVX512_SKX) THEN m_cpuid = MACHINE_X86_AVX2 - ELSE IF (LIBXS_X86_AVX512 <= archid .AND. archid <= 1999) THEN + ELSE IF (LIBXSMM_X86_AVX512_SKX <= archid .AND. archid <= 1999) THEN m_cpuid = MACHINE_X86_AVX512 END IF +#if defined(__LIBXSMM2) IF (m_cpuid == MACHINE_CPU_UNKNOWN) THEN - IF (LIBXS_AARCH64 <= archid .AND. archid < LIBXS_AARCH64_SVE128) THEN + IF (LIBXSMM_AARCH64_V81 <= archid .AND. archid < LIBXSMM_AARCH64_SVE128) THEN m_cpuid = MACHINE_ARM_ARCH64 - ELSE IF (LIBXS_AARCH64_SVE128 <= archid .AND. archid < LIBXS_AARCH64_SVE256) THEN - m_cpuid = MACHINE_ARM_SVE128 - ELSE IF (LIBXS_AARCH64_SVE256 <= archid .AND. archid < LIBXS_AARCH64_SVE512) THEN + ELSE IF (LIBXSMM_AARCH64_SVE128 <= archid .AND. archid < 2401) THEN ! LIBXSMM_AARCH64_SVE512 m_cpuid = MACHINE_ARM_SVE256 - ELSE IF (LIBXS_AARCH64_SVE512 <= archid .AND. archid <= 2999) THEN + ELSE IF (2401 <= archid .AND. archid <= 2999) THEN m_cpuid = MACHINE_ARM_SVE512 END IF END IF +#endif - IF (m_cpuid == MACHINE_CPU_UNKNOWN .AND. LIBXS_TARGET_ARCH_GENERIC <= archid .AND. archid <= 2999) THEN + IF (m_cpuid == MACHINE_CPU_UNKNOWN .AND. LIBXSMM_TARGET_ARCH_GENERIC <= archid .AND. archid <= 2999) THEN m_cpuid = MACHINE_CPU_GENERIC END IF #endif @@ -696,7 +708,6 @@ CONTAINS CHARACTER(LEN=*), INTENT(IN) :: source, TARGET INTEGER :: istat - LOGICAL :: src_exists INTERFACE FUNCTION rename(src, dest) BIND(C, name="rename") RESULT(errno) @@ -718,9 +729,6 @@ CONTAINS ! now move istat = rename(TRIM(source)//c_null_char, TRIM(TARGET)//c_null_char) IF (istat /= 0) THEN - ! Source already moved by a concurrent rank: benign, nothing to back up. - INQUIRE (FILE=source, EXIST=src_exists) - IF (.NOT. src_exists) RETURN WRITE (*, *) "Trying to move "//TRIM(source)//" to "//TRIM(TARGET)//"." WRITE (*, *) "rename returned status: ", istat WRITE (*, *) "Problem moving file" @@ -741,17 +749,14 @@ CONTAINS ! on a posix system LOGNAME should be defined CALL get_environment_variable("LOGNAME", value=user, status=istat) ! nope, check alternative - IF (istat /= 0) THEN + IF (istat /= 0) & CALL get_environment_variable("USER", value=user, status=istat) - END IF ! nope, check alternative - IF (istat /= 0) THEN + IF (istat /= 0) & CALL get_environment_variable("USERNAME", value=user, status=istat) - END IF ! fall back - IF (istat /= 0) THEN + IF (istat /= 0) & user = "" - END IF END SUBROUTINE m_getlog diff --git a/src/basis_set_output.F b/src/basis_set_output.F index 14edc25739..41a64e32b8 100644 --- a/src/basis_set_output.F +++ b/src/basis_set_output.F @@ -186,7 +186,7 @@ CONTAINS WRITE (iunit, "(I5,2I3,I5,2X,10(I3))") n(1, iset), lmin(iset), lmax(iset), npgf(iset), & (lset(ll), ll=lmin(iset), lmax(iset)) DO ipgf = 1, npgf(iset) - WRITE (iunit, "(ES26.17E3,1X,*(ES26.17E3))") zet(ipgf, iset), (gcc(ipgf, ishell, iset), ishell=1, nshell(iset)) + WRITE (iunit, "(F20.10,50(F15.10))") zet(ipgf, iset), (gcc(ipgf, ishell, iset), ishell=1, nshell(iset)) END DO END DO diff --git a/src/beta_gamma_psi.F b/src/beta_gamma_psi.F new file mode 100644 index 0000000000..c4d2bb834e --- /dev/null +++ b/src/beta_gamma_psi.F @@ -0,0 +1,2081 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2026 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +MODULE beta_gamma_psi + ! not tested in the case where dp would stand for single precision + ! Routines for the beta function are untested + + USE kinds, ONLY: dp +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + PUBLIC :: psi + +CONTAINS + +! ************************************************************************************************** +!> \brief ... +!> \param i ... +!> \return ... +! ************************************************************************************************** + FUNCTION ipmpar(i) RESULT(fn_val) +!----------------------------------------------------------------------- + +! IPMPAR PROVIDES THE INTEGER MACHINE CONSTANTS FOR THE COMPUTER +! THAT IS USED. IT IS ASSUMED THAT THE ARGUMENT I IS AN INTEGER +! HAVING ONE OF THE VALUES 1-10. IPMPAR(I) HAS THE VALUE ... + +! INTEGERS. + +! ASSUME INTEGERS ARE REPRESENTED IN THE N-DIGIT, BASE-A FORM + +! SIGN ( X(N-1)*A**(N-1) + ... + X(1)*A + X(0) ) + +! WHERE 0 <= X(I) < A FOR I=0,...,N-1. + +! IPMPAR(1) = A, THE BASE (radix). + +! IPMPAR(2) = N, THE NUMBER OF BASE-A DIGITS (digits). + +! IPMPAR(3) = A**N - 1, THE LARGEST MAGNITUDE (huge). + +! FLOATING-POINT NUMBERS. + +! IT IS ASSUMED THAT THE SINGLE AND DOUBLE PRECISION FLOATING +! POINT ARITHMETICS HAVE THE SAME BASE, SAY B, AND THAT THE +! NONZERO NUMBERS ARE REPRESENTED IN THE FORM + +! SIGN (B**E) * (X(1)/B + ... + X(M)/B**M) + +! WHERE X(I) = 0,1,...,B-1 FOR I=1,...,M, +! X(1) >= 1, AND EMIN <= E <= EMAX. + +! IPMPAR(4) = B, THE BASE. + +! SINGLE-PRECISION + +! IPMPAR(5) = M, THE NUMBER OF BASE-B DIGITS. + +! IPMPAR(6) = EMIN, THE SMALLEST EXPONENT E. + +! IPMPAR(7) = EMAX, THE LARGEST EXPONENT E. + +! DOUBLE-PRECISION + +! IPMPAR(8) = M, THE NUMBER OF BASE-B DIGITS. + +! IPMPAR(9) = EMIN, THE SMALLEST EXPONENT E. + +! IPMPAR(10) = EMAX, THE LARGEST EXPONENT E. + +!----------------------------------------------------------------------- + + INTEGER, INTENT(IN) :: i + INTEGER :: fn_val + + SELECT CASE (i) + CASE (1) + fn_val = RADIX(i) + CASE (2) + fn_val = DIGITS(i) + CASE (3) + fn_val = HUGE(i) + CASE (4) + fn_val = RADIX(1.0) + CASE (5) + fn_val = DIGITS(1.0) + CASE (6) + fn_val = MINEXPONENT(1.0) + CASE (7) + fn_val = MAXEXPONENT(1.0) + CASE (8) + fn_val = DIGITS(1.0e0_dp) + CASE (9) + fn_val = MINEXPONENT(1.0e0_dp) + CASE (10) + fn_val = MAXEXPONENT(1.0e0_dp) + CASE DEFAULT + CPABORT("unknown case") + END SELECT + + END FUNCTION ipmpar + +! ************************************************************************************************** +!> \brief ... +!> \param i ... +!> \return ... +! ************************************************************************************************** + FUNCTION dpmpar(i) RESULT(fn_val) +!----------------------------------------------------------------------- + +! DPMPAR PROVIDES THE DOUBLE PRECISION MACHINE CONSTANTS FOR +! THE COMPUTER BEING USED. IT IS ASSUMED THAT THE ARGUMENT +! I IS AN INTEGER HAVING ONE OF THE VALUES 1, 2, OR 3. IF THE +! DOUBLE PRECISION ARITHMETIC BEING USED HAS M BASE B DIGITS AND +! ITS SMALLEST AND LARGEST EXPONENTS ARE EMIN AND EMAX, THEN + +! DPMPAR(1) = B**(1 - M), THE MACHINE PRECISION, + +! DPMPAR(2) = B**(EMIN - 1), THE SMALLEST MAGNITUDE, + +! DPMPAR(3) = B**EMAX*(1 - B**(-M)), THE LARGEST MAGNITUDE. +!----------------------------------------------------------------------- + + INTEGER, INTENT(IN) :: i + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: one = 1._dp + +! Local variable + + SELECT CASE (i) + CASE (1) + fn_val = EPSILON(one) + CASE (2) + fn_val = TINY(one) + CASE (3) + fn_val = HUGE(one) + END SELECT + + END FUNCTION dpmpar + +! ************************************************************************************************** +!> \brief ... +!> \param l ... +!> \return ... +! ************************************************************************************************** + FUNCTION dxparg(l) RESULT(fn_val) +!-------------------------------------------------------------------- +! IF L = 0 THEN DXPARG(L) = THE LARGEST POSITIVE W FOR WHICH +! DEXP(W) CAN BE COMPUTED. +! +! IF L IS NONZERO THEN DXPARG(L) = THE LARGEST NEGATIVE W FOR +! WHICH THE COMPUTED VALUE OF DEXP(W) IS NONZERO. +! +! NOTE... ONLY AN APPROXIMATE VALUE FOR DXPARG(L) IS NEEDED. +!-------------------------------------------------------------------- + INTEGER, INTENT(IN) :: l + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: one = 1._dp + +! Local variable + + IF (l == 0) THEN + fn_val = LOG(HUGE(one)) + ELSE + fn_val = LOG(TINY(one)) + END IF + + END FUNCTION dxparg + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \return ... +! ************************************************************************************************** + FUNCTION alnrel(a) RESULT(fn_val) +!----------------------------------------------------------------------- +! EVALUATION OF THE FUNCTION LN(1 + A) +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: half = 0.5e0_dp, one = 1.e0_dp, p1 = -.129418923021993e+01_dp, & + p2 = .405303492862024e+00_dp, p3 = -.178874546012214e-01_dp, & + q1 = -.162752256355323e+01_dp, q2 = .747811014037616e+00_dp, & + q3 = -.845104217945565e-01_dp, two = 2.e0_dp, zero = 0.e0_dp + + REAL(dp) :: t, t2, w, x + +!-------------------------- + + IF (ABS(a) <= 0.375e0_dp) THEN + t = a/(a + two) + t2 = t*t + w = (((p3*t2 + p2)*t2 + p1)*t2 + one)/(((q3*t2 + q2)*t2 + q1)*t2 + one) + fn_val = two*t*w + ELSE + x = one + a + IF (a < zero) x = (a + half) + half + fn_val = LOG(x) + END IF + + END FUNCTION alnrel + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \return ... +! ************************************************************************************************** + FUNCTION gam1(a) RESULT(fn_val) +!----------------------------------------------------------------------- +! COMPUTATION OF 1/GAMMA(A+1) - 1 FOR -0.5 <= A <= 1.5 +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: p(7) = [.577215664901533e+00_dp, -.409078193005776e+00_dp, & + -.230975380857675e+00_dp, .597275330452234e-01_dp, .766968181649490e-02_dp, & + -.514889771323592e-02_dp, .589597428611429e-03_dp], q(5) = [.100000000000000e+01_dp, & + .427569613095214e+00_dp, .158451672430138e+00_dp, .261132021441447e-01_dp, & + .423244297896961e-02_dp], r(9) = [-.422784335098468e+00_dp, -.771330383816272e+00_dp, & + -.244757765222226e+00_dp, .118378989872749e+00_dp, .930357293360349e-03_dp, & + -.118290993445146e-01_dp, .223047661158249e-02_dp, .266505979058923e-03_dp, & + -.132674909766242e-03_dp] + REAL(dp), PARAMETER :: s1 = .273076135303957e+00_dp, s2 = .559398236957378e-01_dp + + REAL(dp) :: bot, d, t, top, w + + t = a + d = a - 0.5e0_dp + IF (d > 0.0e0_dp) t = d - 0.5e0_dp + + IF (t > 0.e0_dp) THEN + top = (((((p(7)*t + p(6))*t + p(5))*t + p(4))*t + p(3))*t + p(2))*t + p(1) + bot = (((q(5)*t + q(4))*t + q(3))*t + q(2))*t + 1.0e0_dp + w = top/bot + IF (d > 0.0e0_dp) THEN + fn_val = (t/a)*((w - 0.5e0_dp) - 0.5e0_dp) + ELSE + fn_val = a*w + END IF + ELSE IF (t < 0.e0_dp) THEN + top = (((((((r(9)*t + r(8))*t + r(7))*t + r(6))*t + r(5))*t & + + r(4))*t + r(3))*t + r(2))*t + r(1) + bot = (s2*t + s1)*t + 1.0e0_dp + w = top/bot + IF (d > 0.0e0_dp) THEN + fn_val = t*w/a + ELSE + fn_val = a*((w + 0.5e0_dp) + 0.5e0_dp) + END IF + ELSE + fn_val = 0.0e0_dp + END IF + + END FUNCTION gam1 + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param b ... +!> \return ... +! ************************************************************************************************** + FUNCTION algdiv(a, b) RESULT(fn_val) +!----------------------------------------------------------------------- + +! COMPUTATION OF LN(GAMMA(B)/GAMMA(A+B)) WHEN B >= 8 + +! -------- + +! IN THIS ALGORITHM, DEL(X) IS THE FUNCTION DEFINED BY +! LN(GAMMA(X)) = (X - 0.5)*LN(X) - X + 0.5*LN(2*PI) + DEL(X). + +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, b + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: c0 = .833333333333333e-01_dp, c1 = -.277777777760991e-02_dp, & + c2 = .793650666825390e-03_dp, c3 = -.595202931351870e-03_dp, & + c4 = .837308034031215e-03_dp, c5 = -.165322962780713e-02_dp + + REAL(dp) :: c, d, h, s11, s3, s5, s7, s9, t, u, v, & + w, x, x2 + + IF (a > b) THEN + h = b/a + c = 1.0e0_dp/(1.0e0_dp + h) + x = h/(1.0e0_dp + h) + d = a + (b - 0.5e0_dp) + ELSE + h = a/b + c = h/(1.0e0_dp + h) + x = 1.0e0_dp/(1.0e0_dp + h) + d = b + (a - 0.5e0_dp) + END IF + +! SET SN = (1 - X**N)/(1 - X) + + x2 = x*x + s3 = 1.0e0_dp + (x + x2) + s5 = 1.0e0_dp + (x + x2*s3) + s7 = 1.0e0_dp + (x + x2*s5) + s9 = 1.0e0_dp + (x + x2*s7) + s11 = 1.0e0_dp + (x + x2*s9) + +! SET W = DEL(B) - DEL(A + B) + + t = (1.0e0_dp/b)**2 + w = ((((c5*s11*t + c4*s9)*t + c3*s7)*t + c2*s5)*t + c1*s3)*t + c0 + w = w*(c/b) + +! COMBINE THE RESULTS + + u = d*alnrel(a/b) + v = a*(LOG(b) - 1.0e0_dp) + IF (u > v) THEN + fn_val = (w - v) - u + ELSE + fn_val = (w - u) - v + END IF + + END FUNCTION algdiv + +! ************************************************************************************************** +!> \brief ... +!> \param x ... +!> \return ... +! ************************************************************************************************** + FUNCTION rexp(x) RESULT(fn_val) +!----------------------------------------------------------------------- +! EVALUATION OF THE FUNCTION EXP(X) - 1 +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: x + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: p1 = .914041914819518e-09_dp, p2 = .238082361044469e-01_dp, & + q1 = -.499999999085958e+00_dp, q2 = .107141568980644e+00_dp, & + q3 = -.119041179760821e-01_dp, q4 = .595130811860248e-03_dp + + REAL(dp) :: e + + IF (ABS(x) < 0.15e0_dp) THEN + fn_val = x*(((p2*x + p1)*x + 1.0e0_dp)/((((q4*x + q3)*x + q2)*x + q1)*x + 1.0e0_dp)) + RETURN + END IF + + IF (x < 0.0e0_dp) THEN + IF (x > -37.0e0_dp) THEN + fn_val = (EXP(x) - 0.5e0_dp) - 0.5e0_dp + ELSE + fn_val = -1.0e0_dp + END IF + ELSE + e = EXP(x) + fn_val = e*(0.5e0_dp + (0.5e0_dp - 1.0e0_dp/e)) + END IF + + END FUNCTION rexp + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param b ... +!> \param x ... +!> \param y ... +!> \param w ... +!> \param eps ... +!> \param ierr ... +! ************************************************************************************************** + SUBROUTINE bgrat(a, b, x, y, w, eps, ierr) +!----------------------------------------------------------------------- +! ASYMPTOTIC EXPANSION FOR IX(A,B) WHEN A IS LARGER THAN B. +! THE RESULT OF THE EXPANSION IS ADDED TO W. IT IS ASSUMED +! THAT A <= 15 AND B <= 1. EPS IS THE TOLERANCE USED. +! IERR IS A VARIABLE THAT REPORTS THE STATUS OF THE RESULTS. +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, b, x, y + REAL(dp), INTENT(INOUT) :: w + REAL(dp), INTENT(IN) :: eps + INTEGER, INTENT(OUT) :: ierr + + REAL(dp), PARAMETER :: half = 0.5e0_dp, one = 1.e0_dp, & + quarter = 0.25e0_dp, zero = 0.e0_dp + + INTEGER :: i, n + REAL(dp) :: bm1, bp2n, c(30), cn, coef, d(30), dj, & + j, l, lnx, n2, nu, q, r, s, sum, t, & + t2, tol, u, v, z + + bm1 = (b - half) - half + nu = a + half*bm1 + IF (y > 0.375e0_dp) THEN + lnx = LOG(x) + ELSE + lnx = alnrel(-y) + END IF + z = -nu*lnx + IF (b*z == zero) THEN + ! THE EXPANSION CANNOT BE COMPUTED + ierr = 1 + RETURN + END IF + +! COMPUTATION OF THE EXPANSION +! SET R = EXP(-Z)*Z**B/GAMMA(B) + + r = b*(one + gam1(b))*EXP(b*LOG(z)) + r = r*EXP(a*lnx)*EXP(half*bm1*lnx) + u = algdiv(b, a) + b*LOG(nu) + u = r*EXP(-u) + IF (u == zero) THEN + ! THE EXPANSION CANNOT BE COMPUTED + ierr = 1 + RETURN + END IF + CALL grat1(b, z, r, q=q, eps=eps) + + tol = 15.0e0_dp*eps + v = quarter*(one/nu)**2 + t2 = quarter*lnx*lnx + l = w/u + j = q/r + sum = j + t = one + cn = one + n2 = zero + DO n = 1, 30 + bp2n = b + n2 + j = (bp2n*(bp2n + one)*j + (z + bp2n + one)*t)*v + n2 = n2 + 2.0e0_dp + t = t*t2 + cn = cn/(n2*(n2 + one)) + c(n) = cn + s = zero + IF (.NOT. (n == 1)) THEN + coef = b - n + DO i = 1, n - 1 + s = s + coef*c(i)*d(n - i) + coef = coef + b + END DO + END IF + d(n) = bm1*cn + s/n + dj = d(n)*j + sum = sum + dj + IF (sum <= zero) THEN + ! THE EXPANSION CANNOT BE COMPUTED + ierr = 1 + RETURN + END IF + IF (ABS(dj) <= tol*(sum + l)) EXIT + END DO + +! ADD THE RESULTS TO W + + ierr = 0 + w = w + u*sum + + END SUBROUTINE bgrat + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param x ... +!> \param r ... +!> \param p ... +!> \param q ... +!> \param eps ... +! ************************************************************************************************** + SUBROUTINE grat1(a, x, r, p, q, eps) +!----------------------------------------------------------------------- +! EVALUATION OF P(A,X) AND Q(A,X) WHERE A <= 1 AND +! THE INPUT ARGUMENT R HAS THE VALUE E**(-X)*X**A/GAMMA(A) +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, x, r + REAL(dp), INTENT(OUT), OPTIONAL :: p, q + REAL(dp), INTENT(IN) :: eps + + REAL(dp), PARAMETER :: half = 0.5e0_dp, one = 1.e0_dp, & + quarter = 0.25e0_dp, three = 3.e0_dp, & + two = 2.e0_dp, zero = 0.e0_dp + + REAL(dp) :: a2n, a2nm1, an, b2n, b2nm1, c, g, h, j, & + l, pp, qq, sum, t, tol, w, z + + IF (a*x == zero) THEN + IF (x <= a) THEN + pp = zero + qq = one + ELSE + pp = one + qq = zero + END IF + IF (PRESENT(p)) p = pp + IF (PRESENT(q)) q = qq + RETURN + END IF + IF (a == half) THEN + IF (x < quarter) THEN + pp = ERF(SQRT(x)) + qq = half + (half - pp) + ELSE + qq = ERFC(SQRT(x)) + pp = half + (half - qq) + END IF + IF (PRESENT(p)) p = pp + IF (PRESENT(q)) q = qq + RETURN + END IF + IF (x < 1.1e0_dp) THEN + ! TAYLOR SERIES FOR P(A,X)/X**A + + an = three + c = x + sum = x/(a + three) + tol = three*eps/(a + one) + an = an + one + c = -c*(x/an) + t = c/(a + an) + sum = sum + t + DO WHILE (ABS(t) > tol) + an = an + one + c = -c*(x/an) + t = c/(a + an) + sum = sum + t + END DO + j = a*x*((sum/6.0e0_dp - half/(a + two))*x + one/(a + one)) + + z = a*LOG(x) + h = gam1(a) + g = one + h + IF ((x < quarter .AND. z > -.13394e0_dp) .OR. a < x/2.59e0_dp) THEN + l = rexp(z) + qq = ((half + (half + l))*j - l)*g - h + IF (qq <= zero) THEN + pp = one + qq = zero + ELSE + pp = half + (half - qq) + END IF + ELSE + w = EXP(z) + pp = w*g*(half + (half - j)) + qq = half + (half - pp) + END IF + ELSE + ! CONTINUED FRACTION EXPANSION + + tol = 8.0e0_dp*eps + a2nm1 = one + a2n = one + b2nm1 = x + b2n = x + (one - a) + c = one + DO + a2nm1 = x*a2n + c*a2nm1 + b2nm1 = x*b2n + c*b2nm1 + c = c + one + a2n = a2nm1 + (c - a)*a2n + b2n = b2nm1 + (c - a)*b2n + a2nm1 = a2nm1/b2n + b2nm1 = b2nm1/b2n + a2n = a2n/b2n + b2n = one + IF (ABS(a2n - a2nm1/b2nm1) < tol*a2n) EXIT + END DO + + qq = r*a2n + pp = half + (half - qq) + END IF + + IF (PRESENT(p)) p = pp + IF (PRESENT(q)) q = qq + + END SUBROUTINE grat1 + +! ************************************************************************************************** +!> \brief ... +!> \param mu ... +!> \param x ... +!> \return ... +! ************************************************************************************************** + FUNCTION esum(mu, x) RESULT(fn_val) +!----------------------------------------------------------------------- +! EVALUATION OF EXP(MU + X) +!----------------------------------------------------------------------- + INTEGER, INTENT(IN) :: mu + REAL(dp), INTENT(IN) :: x + REAL(dp) :: fn_val + + REAL(dp) :: w + + IF (x > 0.0e0_dp) THEN + IF (mu > 0 .OR. mu + x < 0.0_dp) THEN + w = mu + fn_val = EXP(w)*EXP(x) + ELSE + w = mu + x + fn_val = EXP(w) + END IF + ELSE + IF (mu < 0 .OR. mu + x < 0.0_dp) THEN + w = mu + fn_val = EXP(w)*EXP(x) + ELSE + w = mu + x + fn_val = EXP(w) + END IF + END IF + + END FUNCTION esum + +! ************************************************************************************************** +!> \brief ... +!> \param x ... +!> \return ... +! ************************************************************************************************** + FUNCTION rlog1(x) RESULT(fn_val) +!----------------------------------------------------------------------- +! EVALUATION OF THE FUNCTION X - LN(1 + X) +!----------------------------------------------------------------------- +! A = RLOG (0.7) +! B = RLOG (4/3) +!------------------------ + REAL(dp), INTENT(IN) :: x + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: a = .566749439387324e-01_dp, b = .456512608815524e-01_dp, & + p0 = .333333333333333e+00_dp, p1 = -.224696413112536e+00_dp, & + p2 = .620886815375787e-02_dp, q1 = -.127408923933623e+01_dp, q2 = .354508718369557e+00_dp + + REAL(dp) :: r, t, u, up2, w, w1 + + IF (x < -0.39e0_dp .OR. x > 0.57e0_dp) THEN + w = (x + 0.5e0_dp) + 0.5e0_dp + fn_val = x - LOG(w) + RETURN + END IF + +! ARGUMENT REDUCTION + + IF (x < -0.18e0_dp) THEN + u = (x + 0.3e0_dp)/0.7e0_dp + up2 = u + 2.0e0_dp + w1 = a - u*0.3e0_dp + ELSEIF (x > 0.18e0_dp) THEN + t = 0.75e0_dp*x + u = t - 0.25e0_dp + up2 = t + 1.75e0_dp + w1 = b + u/3.0e0_dp + ELSE + u = x + up2 = u + 2.0e0_dp + w1 = 0.0e0_dp + END IF + +! SERIES EXPANSION + + r = u/up2 + t = r*r + w = ((p2*t + p1)*t + p0)/((q2*t + q1)*t + 1.0e0_dp) + fn_val = r*(u - 2.0e0_dp*t*w) + w1 + + END FUNCTION rlog1 + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \return ... +! ************************************************************************************************** + FUNCTION gamln1(a) RESULT(fn_val) +!----------------------------------------------------------------------- +! EVALUATION OF LN(GAMMA(1 + A)) FOR -0.2 <= A <= 1.25 +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: p0 = .577215664901533e+00_dp, p1 = .844203922187225e+00_dp, & + p2 = -.168860593646662e+00_dp, p3 = -.780427615533591e+00_dp, & + p4 = -.402055799310489e+00_dp, p5 = -.673562214325671e-01_dp, & + p6 = -.271935708322958e-02_dp, q1 = .288743195473681e+01_dp, & + q2 = .312755088914843e+01_dp, q3 = .156875193295039e+01_dp, q4 = .361951990101499e+00_dp, & + q5 = .325038868253937e-01_dp, q6 = .667465618796164e-03_dp, r0 = .422784335098467e+00_dp, & + r1 = .848044614534529e+00_dp, r2 = .565221050691933e+00_dp, r3 = .156513060486551e+00_dp, & + r4 = .170502484022650e-01_dp, r5 = .497958207639485e-03_dp + REAL(dp), PARAMETER :: s1 = .124313399877507e+01_dp, s2 = .548042109832463e+00_dp, & + s3 = .101552187439830e+00_dp, s4 = .713309612391000e-02_dp, s5 = .116165475989616e-03_dp + + REAL(dp) :: w, x + + IF (a < 0.6e0_dp) THEN + w = ((((((p6*a + p5)*a + p4)*a + p3)*a + p2)*a + p1)*a + p0)/ & + ((((((q6*a + q5)*a + q4)*a + q3)*a + q2)*a + q1)*a + 1.0e0_dp) + fn_val = -a*w + ELSE + x = (a - 0.5e0_dp) - 0.5e0_dp + w = (((((r5*x + r4)*x + r3)*x + r2)*x + r1)*x + r0)/ & + (((((s5*x + s4)*x + s3)*x + s2)*x + s1)*x + 1.0e0_dp) + fn_val = x*w + END IF + + END FUNCTION gamln1 + +! ************************************************************************************************** +!> \brief ... +!> \param xx ... +!> \return ... +! ************************************************************************************************** + FUNCTION psi(xx) RESULT(fn_val) +!--------------------------------------------------------------------- + +! EVALUATION OF THE DIGAMMA FUNCTION + +! ----------- + +! PSI(XX) IS ASSIGNED THE VALUE 0 WHEN THE DIGAMMA FUNCTION CANNOT +! BE COMPUTED. + +! THE MAIN COMPUTATION INVOLVES EVALUATION OF RATIONAL CHEBYSHEV +! APPROXIMATIONS PUBLISHED IN MATH. COMP. 27, 123-127(1973) BY +! CODY, STRECOK AND THACHER. + +!--------------------------------------------------------------------- +! PSI WAS WRITTEN AT ARGONNE NATIONAL LABORATORY FOR THE FUNPACK +! PACKAGE OF SPECIAL FUNCTION SUBROUTINES. PSI WAS MODIFIED BY +! A.H. MORRIS (NSWC). +!--------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: xx + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: dx0 = 1.461632144968362341262659542325721325e0_dp, p1(7) = [ & + .895385022981970e-02_dp, .477762828042627e+01_dp, .142441585084029e+03_dp, & + .118645200713425e+04_dp, .363351846806499e+04_dp, .413810161269013e+04_dp, & + .130560269827897e+04_dp], p2(4) = [-.212940445131011e+01_dp, -.701677227766759e+01_dp, & + -.448616543918019e+01_dp, -.648157123766197e+00_dp], piov4 = .785398163397448e0_dp, q1(6) & + = [.448452573429826e+02_dp, .520752771467162e+03_dp, .221000799247830e+04_dp, & + .364127349079381e+04_dp, .190831076596300e+04_dp, .691091682714533e-05_dp] + REAL(dp), PARAMETER :: q2(4) = [.322703493791143e+02_dp, .892920700481861e+02_dp, & + .546117738103215e+02_dp, .777788548522962e+01_dp] + + INTEGER :: i, m, n, nq + REAL(dp) :: aug, den, sgn, upper, w, x, xmax1, xmx0, & + xsmall, z + +!--------------------------------------------------------------------- +! PIOV4 = PI/4 +! DX0 = ZERO OF PSI TO EXTENDED PRECISION +!--------------------------------------------------------------------- +!--------------------------------------------------------------------- +! COEFFICIENTS FOR RATIONAL APPROXIMATION OF +! PSI(X) / (X - X0), 0.5 <= X <= 3.0 +!--------------------------------------------------------------------- +!--------------------------------------------------------------------- +! COEFFICIENTS FOR RATIONAL APPROXIMATION OF +! PSI(X) - LN(X) + 1 / (2*X), X > 3.0 +!--------------------------------------------------------------------- +!--------------------------------------------------------------------- +! MACHINE DEPENDENT CONSTANTS ... +! XMAX1 = THE SMALLEST POSITIVE FLOATING POINT CONSTANT +! WITH ENTIRELY INTEGER REPRESENTATION. ALSO USED +! AS NEGATIVE OF LOWER BOUND ON ACCEPTABLE NEGATIVE +! ARGUMENTS AND AS THE POSITIVE ARGUMENT BEYOND WHICH +! PSI MAY BE REPRESENTED AS ALOG(X). +! XSMALL = ABSOLUTE ARGUMENT BELOW WHICH PI*COTAN(PI*X) +! MAY BE REPRESENTED BY 1/X. +!--------------------------------------------------------------------- + + xmax1 = ipmpar(3) + xmax1 = MIN(xmax1, 1.0e0_dp/dpmpar(1)) + xsmall = 1.e-9_dp +!--------------------------------------------------------------------- + x = xx + aug = 0.0e0_dp + IF (x < 0.5e0_dp) THEN +!--------------------------------------------------------------------- +! X < 0.5, USE REFLECTION FORMULA +! PSI(1-X) = PSI(X) + PI * COTAN(PI*X) +!--------------------------------------------------------------------- + IF (ABS(x) <= xsmall) THEN + IF (x == 0.0e0_dp) THEN + ! ERROR RETURN + fn_val = 0.0e0_dp + RETURN + END IF +!--------------------------------------------------------------------- +! 0 < ABS(X) <= XSMALL. USE 1/X AS A SUBSTITUTE +! FOR PI*COTAN(PI*X) +!--------------------------------------------------------------------- + aug = -1.0e0_dp/x + x = 1.0e0_dp - x + ELSE +!--------------------------------------------------------------------- +! REDUCTION OF ARGUMENT FOR COTAN +!--------------------------------------------------------------------- + w = -x + sgn = piov4 + IF (w <= 0.0e0_dp) THEN + w = -w + sgn = -sgn + END IF +!--------------------------------------------------------------------- +! MAKE AN ERROR EXIT IF X <= -XMAX1 +!--------------------------------------------------------------------- + IF (w >= xmax1) THEN + ! ERROR RETURN + fn_val = 0.0e0_dp + RETURN + END IF + nq = INT(w) + w = w - nq + nq = INT(w*4.0e0_dp) + w = 4.0e0_dp*(w - nq*.25e0_dp) +!--------------------------------------------------------------------- +! W IS NOW RELATED TO THE FRACTIONAL PART OF 4.0 * X. +! ADJUST ARGUMENT TO CORRESPOND TO VALUES IN FIRST +! QUADRANT AND DETERMINE SIGN +!--------------------------------------------------------------------- + n = nq/2 + IF ((n + n) /= nq) w = 1.0e0_dp - w + z = piov4*w + m = n/2 + IF ((m + m) /= n) sgn = -sgn +!--------------------------------------------------------------------- +! DETERMINE FINAL VALUE FOR -PI*COTAN(PI*X) +!--------------------------------------------------------------------- + n = (nq + 1)/2 + m = n/2 + m = m + m + IF (m /= n) THEN + aug = sgn*((SIN(z)/COS(z))*4.0e0_dp) + ELSE + !--------------------------------------------------------------------- + ! CHECK FOR SINGULARITY + !--------------------------------------------------------------------- + IF (z == 0.0e0_dp) THEN + ! ERROR RETURN + fn_val = 0.0e0_dp + RETURN + END IF +!--------------------------------------------------------------------- +! USE COS/SIN AS A SUBSTITUTE FOR COTAN, AND +! SIN/COS AS A SUBSTITUTE FOR TAN +!--------------------------------------------------------------------- + aug = sgn*((COS(z)/SIN(z))*4.0e0_dp) + END IF + x = 1.0e0_dp - x + END IF + END IF + IF (x <= 3.0e0_dp) THEN +!--------------------------------------------------------------------- +! 0.5 <= X <= 3.0 +!--------------------------------------------------------------------- + den = x + upper = p1(1)*x + + DO i = 1, 5 + den = (den + q1(i))*x + upper = (upper + p1(i + 1))*x + END DO + + den = (upper + p1(7))/(den + q1(6)) + xmx0 = x - dx0 + fn_val = den*xmx0 + aug + RETURN + END IF +!--------------------------------------------------------------------- +! IF X >= XMAX1, PSI = LN(X) +!--------------------------------------------------------------------- + IF (x < xmax1) THEN +!--------------------------------------------------------------------- +! 3.0 < X < XMAX1 +!--------------------------------------------------------------------- + w = 1.0e0_dp/(x*x) + den = w + upper = p2(1)*w + + DO i = 1, 3 + den = (den + q2(i))*w + upper = (upper + p2(i + 1))*w + END DO + + aug = upper/(den + q2(4)) - 0.5e0_dp/x + aug + END IF + fn_val = aug + LOG(x) + + END FUNCTION psi + +! ************************************************************************************************** +!> \brief ... +!> \param a0 ... +!> \param b0 ... +!> \return ... +! ************************************************************************************************** + FUNCTION betaln(a0, b0) RESULT(fn_val) +!----------------------------------------------------------------------- +! EVALUATION OF THE LOGARITHM OF THE BETA FUNCTION +!----------------------------------------------------------------------- +! E = 0.5*LN(2*PI) +!-------------------------- + REAL(dp), INTENT(IN) :: a0, b0 + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: e = .918938533204673e0_dp + + INTEGER :: i, n + REAL(dp) :: a, b, c, h, u, v, w, z + +!-------------------------- + + a = MIN(a0, b0) + b = MAX(a0, b0) +!----------------------------------------------------------------------- +! PROCEDURE WHEN A >= 8 +!----------------------------------------------------------------------- + IF (a >= 8.0e0_dp) THEN + w = bcorr(a, b) + h = a/b + c = h/(1.0e0_dp + h) + u = -(a - 0.5e0_dp)*LOG(c) + v = b*alnrel(h) + IF (u > v) THEN + fn_val = (((-0.5e0_dp*LOG(b) + e) + w) - v) - u + ELSE + fn_val = (((-0.5e0_dp*LOG(b) + e) + w) - u) - v + END IF +!----------------------------------------------------------------------- +! PROCEDURE WHEN A < 1 +!----------------------------------------------------------------------- + ELSEIF (a < 1.0e0_dp) THEN + IF (b < 8.0e0_dp) THEN + fn_val = LOG_GAMMA(a) + (LOG_GAMMA(b) - LOG_GAMMA(a + b)) + ELSE + fn_val = LOG_GAMMA(a) + algdiv(a, b) + END IF +!----------------------------------------------------------------------- +! PROCEDURE WHEN 1 <= A < 8 +!----------------------------------------------------------------------- + ELSEIF (a <= 2.0e0_dp) THEN + IF (b <= 2.0e0_dp) THEN + fn_val = LOG_GAMMA(a) + LOG_GAMMA(b) - gsumln(a, b) + RETURN + END IF + w = 0.0e0_dp + IF (b < 8.0e0_dp) THEN + ! REDUCTION OF B WHEN B < 8 + + n = INT(b - 1.0e0_dp) + z = 1.0e0_dp + DO i = 1, n + b = b - 1.0e0_dp + z = z*(b/(a + b)) + END DO + fn_val = w + LOG(z) + (LOG_GAMMA(a) + (LOG_GAMMA(b) - gsumln(a, b))) + RETURN + END IF + fn_val = LOG_GAMMA(a) + algdiv(a, b) +! REDUCTION OF A WHEN B <= 1000 + ELSEIF (b <= 1000.0e0_dp) THEN + n = INT(a - 1.0e0_dp) + w = 1.0e0_dp + DO i = 1, n + a = a - 1.0e0_dp + h = a/b + w = w*(h/(1.0e0_dp + h)) + END DO + w = LOG(w) + IF (b >= 8.0e0_dp) THEN + fn_val = w + LOG_GAMMA(a) + algdiv(a, b) + RETURN + END IF + + ! REDUCTION OF B WHEN B < 8 + + n = INT(b - 1.0e0_dp) + z = 1.0e0_dp + DO i = 1, n + b = b - 1.0e0_dp + z = z*(b/(a + b)) + END DO + fn_val = w + LOG(z) + (LOG_GAMMA(a) + (LOG_GAMMA(b) - gsumln(a, b))) + ELSE +! REDUCTION OF A WHEN B > 1000 + + n = INT(a - 1.0e0_dp) + w = 1.0e0_dp + DO i = 1, n + a = a - 1.0e0_dp + w = w*(a/(1.0e0_dp + a/b)) + END DO + fn_val = (LOG(w) - n*LOG(b)) + (LOG_GAMMA(a) + algdiv(a, b)) + END IF + + END FUNCTION betaln + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param b ... +!> \return ... +! ************************************************************************************************** + FUNCTION gsumln(a, b) RESULT(fn_val) +!----------------------------------------------------------------------- +! EVALUATION OF THE FUNCTION LN(GAMMA(A + B)) +! FOR 1 <= A <= 2 AND 1 <= B <= 2 +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, b + REAL(dp) :: fn_val + + REAL(dp) :: x + + x = a + b - 2.e0_dp + IF (x <= 0.25e0_dp) THEN + fn_val = gamln1(1.0e0_dp + x) + ELSEIF (x <= 1.25e0_dp) THEN + fn_val = gamln1(x) + alnrel(x) + ELSE + fn_val = gamln1(x - 1.0e0_dp) + LOG(x*(1.0e0_dp + x)) + END IF + END FUNCTION gsumln + +! ************************************************************************************************** +!> \brief ... +!> \param a0 ... +!> \param b0 ... +!> \return ... +! ************************************************************************************************** + FUNCTION bcorr(a0, b0) RESULT(fn_val) +!----------------------------------------------------------------------- + +! EVALUATION OF DEL(A0) + DEL(B0) - DEL(A0 + B0) WHERE +! LN(GAMMA(A)) = (A - 0.5)*LN(A) - A + 0.5*LN(2*PI) + DEL(A). +! IT IS ASSUMED THAT A0 >= 8 AND B0 >= 8. + +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a0, b0 + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: c0 = .833333333333333e-01_dp, c1 = -.277777777760991e-02_dp, & + c2 = .793650666825390e-03_dp, c3 = -.595202931351870e-03_dp, & + c4 = .837308034031215e-03_dp, c5 = -.165322962780713e-02_dp + + REAL(dp) :: a, b, c, h, s11, s3, s5, s7, s9, t, w, & + x, x2 + + a = MIN(a0, b0) + b = MAX(a0, b0) + + h = a/b + c = h/(1.0e0_dp + h) + x = 1.0e0_dp/(1.0e0_dp + h) + x2 = x*x + +! SET SN = (1 - X**N)/(1 - X) + + s3 = 1.0e0_dp + (x + x2) + s5 = 1.0e0_dp + (x + x2*s3) + s7 = 1.0e0_dp + (x + x2*s5) + s9 = 1.0e0_dp + (x + x2*s7) + s11 = 1.0e0_dp + (x + x2*s9) + +! SET W = DEL(B) - DEL(A + B) + + t = (1.0e0_dp/b)**2 + w = ((((c5*s11*t + c4*s9)*t + c3*s7)*t + c2*s5)*t + c1*s3)*t + c0 + w = w*(c/b) + +! COMPUTE DEL(A) + W + + t = (1.0e0_dp/a)**2 + fn_val = (((((c5*t + c4)*t + c3)*t + c2)*t + c1)*t + c0)/a + w + RETURN + END FUNCTION bcorr + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param b ... +!> \param x ... +!> \param y ... +!> \param w ... +!> \param w1 ... +!> \param ierr ... +! ************************************************************************************************** + SUBROUTINE bratio(a, b, x, y, w, w1, ierr) +!----------------------------------------------------------------------- + +! EVALUATION OF THE INCOMPLETE BETA FUNCTION IX(A,B) + +! -------------------- + +! IT IS ASSUMED THAT A AND B ARE NONNEGATIVE, AND THAT X <= 1 +! AND Y = 1 - X. BRATIO ASSIGNS W AND W1 THE VALUES + +! W = IX(A,B) +! W1 = 1 - IX(A,B) + +! IERR IS A VARIABLE THAT REPORTS THE STATUS OF THE RESULTS. +! IF NO INPUT ERRORS ARE DETECTED THEN IERR IS SET TO 0 AND +! W AND W1 ARE COMPUTED. OTHERWISE, IF AN ERROR IS DETECTED, +! THEN W AND W1 ARE ASSIGNED THE VALUE 0 AND IERR IS SET TO +! ONE OF THE FOLLOWING VALUES ... + +! IERR = 1 IF A OR B IS NEGATIVE +! IERR = 2 IF A = B = 0 +! IERR = 3 IF X < 0 OR X > 1 +! IERR = 4 IF Y < 0 OR Y > 1 +! IERR = 5 IF X + Y /= 1 +! IERR = 6 IF X = A = 0 +! IERR = 7 IF Y = B = 0 + +!-------------------- +! WRITTEN BY ALFRED H. MORRIS, JR. +! NAVAL SURFACE WARFARE CENTER +! DAHLGREN, VIRGINIA +! REVISED ... APRIL 1993 +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, b, x, y + REAL(dp), INTENT(OUT) :: w, w1 + INTEGER, INTENT(OUT) :: ierr + + INTEGER :: ierr1, ind, n + REAL(dp) :: a0, b0, eps, lambda, t, x0, y0, z + +!----------------------------------------------------------------------- +! ****** EPS IS A MACHINE DEPENDENT CONSTANT. EPS IS THE SMALLEST +! FLOATING POINT NUMBER FOR WHICH 1.0 + EPS > 1.0 + + eps = dpmpar(1) + + w = 0.0e0_dp + w1 = 0.0e0_dp + IF (a < 0.0e0_dp .OR. b < 0.0e0_dp) THEN + ierr = 1 + RETURN + END IF + IF (a == 0.0e0_dp .AND. b == 0.0e0_dp) THEN + ierr = 2 + RETURN + END IF + IF (x < 0.0e0_dp .OR. x > 1.0e0_dp) THEN + ierr = 3 + RETURN + END IF + IF (y < 0.0e0_dp .OR. y > 1.0e0_dp) THEN + ierr = 4 + RETURN + END IF + z = ((x + y) - 0.5e0_dp) - 0.5e0_dp + IF (ABS(z) > 3.0e0_dp*eps) THEN + ierr = 5 + RETURN + END IF + + ierr = 0 + + IF (x == 0.0e0_dp .OR. a == 0.0e0_dp) THEN + IF (x == 0.0e0_dp .AND. a == 0.0e0_dp) THEN + ierr = 6 + ELSE + w = 0.0e0_dp + w1 = 1.0e0_dp + END IF + RETURN + END IF + + IF (y == 0.0e0_dp .OR. b == 0.0e0_dp) THEN + IF (y == 0.0e0_dp .AND. b == 0.0e0_dp) THEN + ierr = 7 + ELSE + w = 1.0e0_dp + w1 = 0.0e0_dp + END IF + RETURN + END IF + + eps = MAX(eps, 1.e-15_dp) + IF (MAX(a, b) < 1.e-3_dp*eps) THEN +! PROCEDURE FOR A AND B < 1.E-3*EPS + w = b/(a + b) + w1 = a/(a + b) + RETURN + END IF + + ind = 0 + a0 = a + b0 = b + x0 = x + y0 = y + IF (MIN(a0, b0) > 1.0e0_dp) GO TO 30 + +! PROCEDURE FOR A0 <= 1 OR B0 <= 1 + + IF (x > 0.5e0_dp) THEN + ind = 1 + a0 = b + b0 = a + x0 = y + y0 = x + END IF + + IF (b0 < MIN(eps, eps*a0)) GO TO 80 + IF (a0 < MIN(eps, eps*b0) .AND. b0*x0 <= 1.0e0_dp) GO TO 90 + IF (MAX(a0, b0) > 1.0e0_dp) GO TO 20 + IF (a0 >= MIN(0.2e0_dp, b0)) GO TO 100 + IF (x0**a0 <= 0.9e0_dp) GO TO 100 + IF (x0 >= 0.3e0_dp) GO TO 110 + n = 20 + GO TO 130 + +20 IF (b0 <= 1.0e0_dp) GO TO 100 + IF (x0 >= 0.3e0_dp) GO TO 110 + IF (x0 < 0.1e0_dp .AND. (x0*b0)**a0 <= 0.7e0_dp) GO TO 100 + IF (b0 > 15.0e0_dp) GO TO 131 + n = 20 + GO TO 130 + +! PROCEDURE FOR A0 > 1 AND B0 > 1 + +30 IF (a > b) THEN + lambda = (a + b)*y - b + ELSE + lambda = a - (a + b)*x + END IF + + IF (lambda < 0.0e0_dp) THEN + ind = 1 + a0 = b + b0 = a + x0 = y + y0 = x + lambda = ABS(lambda) + END IF + + IF (b0 < 40.0e0_dp .AND. b0*x0 <= 0.7e0_dp) GO TO 100 + IF (b0 < 40.0e0_dp) GO TO 140 + IF (a0 > b0) GO TO 50 + IF (a0 <= 100.0e0_dp) GO TO 120 + IF (lambda > 0.03e0_dp*a0) GO TO 120 + GO TO 180 +50 IF (b0 <= 100.0e0_dp) GO TO 120 + IF (lambda > 0.03e0_dp*b0) GO TO 120 + GO TO 180 + +! EVALUATION OF THE APPROPRIATE ALGORITHM + +80 w = fpser(a0, b0, x0, eps) + w1 = 0.5e0_dp + (0.5e0_dp - w) + GO TO 220 + +90 w1 = apser(a0, b0, x0, eps) + w = 0.5e0_dp + (0.5e0_dp - w1) + GO TO 220 + +100 w = bpser(a0, b0, x0, eps) + w1 = 0.5e0_dp + (0.5e0_dp - w) + GO TO 220 + +110 w1 = bpser(b0, a0, y0, eps) + w = 0.5e0_dp + (0.5e0_dp - w1) + GO TO 220 + +120 w = bfrac(a0, b0, x0, y0, lambda, 15.0e0_dp*eps) + w1 = 0.5e0_dp + (0.5e0_dp - w) + GO TO 220 + +130 w1 = bup(b0, a0, y0, x0, n, eps) + b0 = b0 + n +131 CALL bgrat(b0, a0, y0, x0, w1, eps, ierr1) + IF (ierr1 > 0) CPABORT("Error in BGRAT") + w = 0.5e0_dp + (0.5e0_dp - w1) + GO TO 220 + +140 n = INT(b0) + b0 = b0 - n + IF (b0 /= 0.0e0_dp) GO TO 141 + n = n - 1 + b0 = 1.0e0_dp +141 w = bup(b0, a0, y0, x0, n, eps) + IF (x0 > 0.7e0_dp) GO TO 150 + w = w + bpser(a0, b0, x0, eps) + w1 = 0.5e0_dp + (0.5e0_dp - w) + GO TO 220 + +150 IF (a0 > 15.0e0_dp) GO TO 151 + n = 20 + w = w + bup(a0, b0, x0, y0, n, eps) + a0 = a0 + n +151 CALL bgrat(a0, b0, x0, y0, w, eps, ierr1) + w1 = 0.5e0_dp + (0.5e0_dp - w) + GO TO 220 + +180 w = basym(a0, b0, lambda, 100.0e0_dp*eps) + w1 = 0.5e0_dp + (0.5e0_dp - w) + GO TO 220 + +! TERMINATION OF THE PROCEDURE + +220 IF (ind == 0) RETURN + t = w + w = w1 + w1 = t + + END SUBROUTINE bratio + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param b ... +!> \param x ... +!> \param eps ... +!> \return ... +! ************************************************************************************************** + FUNCTION fpser(a, b, x, eps) RESULT(fn_val) +!----------------------------------------------------------------------- + +! EVALUATION OF I (A,B) +! X + +! FOR B < MIN(EPS,EPS*A) AND X <= 0.5. + +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, b, x, eps + REAL(dp) :: fn_val + + REAL(dp) :: an, c, s, t, tol + +! SET FPSER = X**A + + fn_val = 1.0e0_dp + IF (a > 1.e-3_dp*eps) THEN + fn_val = 0.0e0_dp + t = a*LOG(x) + IF (t < dxparg(1)) RETURN + fn_val = EXP(t) + END IF + +! NOTE THAT 1/B(A,B) = B + + fn_val = (b/a)*fn_val + tol = eps/a + an = a + 1.0e0_dp + t = x + s = t/an + an = an + 1.0e0_dp + t = x*t + c = t/an + s = s + c + DO WHILE (ABS(c) > tol) + an = an + 1.0e0_dp + t = x*t + c = t/an + s = s + c + END DO + + fn_val = fn_val*(1.0e0_dp + a*s) + + END FUNCTION fpser + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param b ... +!> \param x ... +!> \param eps ... +!> \return ... +! ************************************************************************************************** + FUNCTION apser(a, b, x, eps) RESULT(fn_val) +!----------------------------------------------------------------------- +! APSER YIELDS THE INCOMPLETE BETA RATIO I(SUB(1-X))(B,A) FOR +! A <= MIN(EPS,EPS*B), B*X <= 1, AND X <= 0.5. USED WHEN +! A IS VERY SMALL. USE ONLY IF ABOVE INEQUALITIES ARE SATISFIED. +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, b, x, eps + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: g = .577215664901533e0_dp + + REAL(dp) :: aj, bx, c, j, s, t, tol + + bx = b*x + t = x - bx + IF (b*eps > 2.e-2_dp) THEN + c = LOG(bx) + g + t + ELSE + c = LOG(x) + psi(b) + g + t + END IF + + tol = 5.0e0_dp*eps*ABS(c) + j = 1.0e0_dp + s = 0.0e0_dp + j = j + 1.0e0_dp + t = t*(x - bx/j) + aj = t/j + s = s + aj + DO WHILE (ABS(aj) > tol) + t = t*(x - bx/j) + aj = t/j + s = s + aj + END DO + + fn_val = -a*(c + s) + + END FUNCTION apser + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param b ... +!> \param x ... +!> \param eps ... +!> \return ... +! ************************************************************************************************** + FUNCTION bpser(a, b, x, eps) RESULT(fn_val) +!----------------------------------------------------------------------- +! POWER SERIES EXPANSION FOR EVALUATING IX(A,B) WHEN B <= 1 +! OR B*X <= 0.7. EPS IS THE TOLERANCE USED. +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, b, x, eps + REAL(dp) :: fn_val + + INTEGER :: i, m + REAL(dp) :: a0, apb, b0, c, n, sum, t, tol, u, w, z + + fn_val = 0.0e0_dp + IF (x == 0.0e0_dp) RETURN +!----------------------------------------------------------------------- +! COMPUTE THE FACTOR X**A/(A*BETA(A,B)) +!----------------------------------------------------------------------- + a0 = MIN(a, b) + b0 = MAX(a, b) + IF (a0 >= 1.0e0_dp) THEN + z = a*LOG(x) - betaln(a, b) + fn_val = EXP(z)/a + ELSEIF (b0 >= 8.0e0_dp) THEN + u = gamln1(a0) + algdiv(a0, b0) + z = a*LOG(x) - u + fn_val = (a0/a)*EXP(z) + ELSEIF (b0 > 1.0e0_dp) THEN +! PROCEDURE FOR A0 < 1 AND 1 < B0 < 8 + + u = gamln1(a0) + m = INT(b0 - 1.0e0_dp) + IF (m >= 1) THEN + c = 1.0e0_dp + DO i = 1, m + b0 = b0 - 1.0e0_dp + c = c*(b0/(a0 + b0)) + END DO + u = LOG(c) + u + END IF + + z = a*LOG(x) - u + b0 = b0 - 1.0e0_dp + apb = a0 + b0 + IF (apb > 1.0e0_dp) THEN + u = a0 + b0 - 1.e0_dp + t = (1.0e0_dp + gam1(u))/apb + ELSE + t = 1.0e0_dp + gam1(apb) + END IF + fn_val = EXP(z)*(a0/a)*(1.0e0_dp + gam1(b0))/t + ELSE + + ! PROCEDURE FOR A0 < 1 AND B0 <= 1 + + fn_val = x**a + IF (fn_val == 0.0e0_dp) RETURN + + apb = a + b + IF (apb > 1.0e0_dp) THEN + u = a + b - 1.e0_dp + z = (1.0e0_dp + gam1(u))/apb + ELSE + z = 1.0e0_dp + gam1(apb) + END IF + + c = (1.0e0_dp + gam1(a))*(1.0e0_dp + gam1(b))/z + fn_val = fn_val*c*(b/apb) + END IF + +! PROCEDURE FOR A0 < 1 AND B0 >= 8 + + IF (fn_val == 0.0e0_dp .OR. a <= 0.1e0_dp*eps) RETURN +!----------------------------------------------------------------------- +! COMPUTE THE SERIES +!----------------------------------------------------------------------- + sum = 0.0e0_dp + n = 0.0e0_dp + c = 1.0e0_dp + tol = eps/a + n = n + 1.0e0_dp + c = c*(0.5e0_dp + (0.5e0_dp - b/n))*x + w = c/(a + n) + sum = sum + w + DO WHILE (ABS(w) > tol) + n = n + 1.0e0_dp + c = c*(0.5e0_dp + (0.5e0_dp - b/n))*x + w = c/(a + n) + sum = sum + w + END DO + fn_val = fn_val*(1.0e0_dp + a*sum) + + END FUNCTION bpser + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param b ... +!> \param x ... +!> \param y ... +!> \param n ... +!> \param eps ... +!> \return ... +! ************************************************************************************************** + FUNCTION bup(a, b, x, y, n, eps) RESULT(fn_val) +!----------------------------------------------------------------------- +! EVALUATION OF IX(A,B) - IX(A+N,B) WHERE N IS A POSITIVE INTEGER. +! EPS IS THE TOLERANCE USED. +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, b, x, y + INTEGER, INTENT(IN) :: n + REAL(dp), INTENT(IN) :: eps + REAL(dp) :: fn_val + + INTEGER :: i, k, kp1, mu, nm1 + REAL(dp) :: ap1, apb, d, l, r, t, w + +! OBTAIN THE SCALING FACTOR EXP(-MU) AND +! EXP(MU)*(X**A*Y**B/BETA(A,B))/A + + apb = a + b + ap1 = a + 1.0e0_dp + mu = 0 + d = 1.0e0_dp + IF (.NOT. (n == 1 .OR. a < 1.0e0_dp .OR. apb < 1.1e0_dp*ap1)) THEN + mu = INT(ABS(dxparg(1))) + k = INT(dxparg(0)) + IF (k < mu) mu = k + t = mu + d = EXP(-t) + END IF + + fn_val = brcmp1(mu, a, b, x, y)/a + IF (n == 1 .OR. fn_val == 0.0e0_dp) RETURN + nm1 = n - 1 + w = d + +! LET K BE THE INDEX OF THE MAXIMUM TERM + + k = 0 + IF (b > 1.0e0_dp) THEN + IF (y <= 1.e-4_dp) THEN + k = nm1 + DO i = 1, k + l = i - 1 + d = ((apb + l)/(ap1 + l))*x*d + w = w + d + END DO + IF (k == nm1) THEN + fn_val = fn_val*w + RETURN + END IF + ELSE + r = (b - 1.0e0_dp)*x/y - a + IF (r >= 1.0e0_dp) THEN + k = nm1 + t = nm1 + IF (r < t) k = INT(r) + +! ADD THE INCREASING TERMS OF THE SERIES + + DO i = 1, k + l = i - 1 + d = ((apb + l)/(ap1 + l))*x*d + w = w + d + END DO + IF (k == nm1) THEN + fn_val = fn_val*w + RETURN + END IF + END IF + END IF + END IF + +! ADD THE REMAINING TERMS OF THE SERIES + + kp1 = k + 1 + DO i = kp1, nm1 + l = i - 1 + d = ((apb + l)/(ap1 + l))*x*d + w = w + d + IF (d <= eps*w) EXIT + END DO + +! TERMINATE THE PROCEDURE + + fn_val = fn_val*w + + END FUNCTION bup + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param b ... +!> \param x ... +!> \param y ... +!> \param lambda ... +!> \param eps ... +!> \return ... +! ************************************************************************************************** + FUNCTION bfrac(a, b, x, y, lambda, eps) RESULT(fn_val) +!----------------------------------------------------------------------- +! CONTINUED FRACTION EXPANSION FOR IX(A,B) WHEN A,B > 1. +! IT IS ASSUMED THAT LAMBDA = (A + B)*Y - B. +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, b, x, y, lambda, eps + REAL(dp) :: fn_val + + REAL(dp) :: alpha, an, anp1, beta, bn, bnp1, c, c0, & + c1, e, n, p, r, r0, s, t, w, yp1 + + fn_val = brcomp(a, b, x, y) + IF (fn_val == 0.0e0_dp) RETURN + + c = 1.0e0_dp + lambda + c0 = b/a + c1 = 1.0e0_dp + 1.0e0_dp/a + yp1 = y + 1.0e0_dp + + n = 0.0e0_dp + p = 1.0e0_dp + s = a + 1.0e0_dp + an = 0.0e0_dp + bn = 1.0e0_dp + anp1 = 1.0e0_dp + bnp1 = c/c1 + r = c1/c + +! CONTINUED FRACTION CALCULATION + + DO WHILE (.TRUE.) + n = n + 1.0e0_dp + t = n/a + w = n*(b - n)*x + e = a/s + alpha = (p*(p + c0)*e*e)*(w*x) + IF (alpha <= 0.0e0_dp) THEN +! TERMINATION + fn_val = fn_val*r + RETURN + END IF + e = (1.0e0_dp + t)/(c1 + t + t) + beta = n + w/s + e*(c + n*yp1) + p = 1.0e0_dp + t + s = s + 2.0e0_dp + +! UPDATE AN, BN, ANP1, AND BNP1 + + t = alpha*an + beta*anp1 + an = anp1 + anp1 = t + t = alpha*bn + beta*bnp1 + bn = bnp1 + bnp1 = t + r0 = r + r = anp1/bnp1 + IF (ABS(r - r0) <= eps*r) THEN +! TERMINATION + fn_val = fn_val*r + RETURN + END IF + +! RESCALE AN, BN, ANP1, AND BNP1 + + an = an/bnp1 + bn = bn/bnp1 + anp1 = r + bnp1 = 1.0e0_dp + END DO + + END FUNCTION bfrac + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param b ... +!> \param x ... +!> \param y ... +!> \return ... +! ************************************************************************************************** + FUNCTION brcomp(a, b, x, y) RESULT(fn_val) +!----------------------------------------------------------------------- +! EVALUATION OF X**A*Y**B/BETA(A,B) +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, b, x, y + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: const = 0.398942280401433e0_dp + + INTEGER :: i, n + REAL(dp) :: a0, apb, b0, c, e, h, lambda, lnx, lny, & + t, u, v, x0, y0, z + +!----------------- +! CONST = 1/SQRT(2*PI) +!----------------- + + fn_val = 0.0e0_dp + IF (x == 0.0e0_dp .OR. y == 0.0e0_dp) RETURN + a0 = MIN(a, b) + IF (a0 >= 8.0e0_dp) THEN +!----------------------------------------------------------------------- +! PROCEDURE FOR A >= 8 AND B >= 8 +!----------------------------------------------------------------------- + IF (a > b) THEN + h = b/a + x0 = 1.0e0_dp/(1.0e0_dp + h) + y0 = h/(1.0e0_dp + h) + lambda = (a + b)*y - b + ELSE + h = a/b + x0 = h/(1.0e0_dp + h) + y0 = 1.0e0_dp/(1.0e0_dp + h) + lambda = a - (a + b)*x + END IF + + e = -lambda/a + IF (ABS(e) > 0.6e0_dp) THEN + u = e - LOG(x/x0) + ELSE + u = rlog1(e) + END IF + + e = lambda/b + IF (ABS(e) > 0.6e0_dp) THEN + v = e - LOG(y/y0) + ELSE + v = rlog1(e) + END IF + + z = EXP(-(a*u + b*v)) + fn_val = const*SQRT(b*x0)*z*EXP(-bcorr(a, b)) + RETURN + END IF + + IF (x > 0.375e0_dp) THEN + IF (y > 0.375e0_dp) THEN + lnx = LOG(x) + lny = LOG(y) + ELSE + lnx = alnrel(-y) + lny = LOG(y) + END IF + ELSE + lnx = LOG(x) + lny = alnrel(-x) + END IF + + z = a*lnx + b*lny + IF (a0 >= 1.0e0_dp) THEN + z = z - betaln(a, b) + fn_val = EXP(z) + RETURN + END IF +!----------------------------------------------------------------------- +! PROCEDURE FOR A < 1 OR B < 1 +!----------------------------------------------------------------------- + b0 = MAX(a, b) + IF (b0 >= 8.0e0_dp) THEN +! ALGORITHM FOR B0 >= 8 + u = gamln1(a0) + algdiv(a0, b0) + fn_val = a0*EXP(z - u) + END IF + IF (b0 <= 1.0e0_dp) THEN + +! ALGORITHM FOR B0 <= 1 + + fn_val = EXP(z) + IF (fn_val == 0.0e0_dp) RETURN + + apb = a + b + IF (apb > 1.0e0_dp) THEN + u = a + b - 1.e0_dp + z = (1.0e0_dp + gam1(u))/apb + ELSE + z = 1.0e0_dp + gam1(apb) + END IF + + c = (1.0e0_dp + gam1(a))*(1.0e0_dp + gam1(b))/z + fn_val = fn_val*(a0*c)/(1.0e0_dp + a0/b0) + RETURN + END IF + +! ALGORITHM FOR 1 < B0 < 8 + + u = gamln1(a0) + n = INT(b0 - 1.0e0_dp) + IF (n >= 1) THEN + c = 1.0e0_dp + DO i = 1, n + b0 = b0 - 1.0e0_dp + c = c*(b0/(a0 + b0)) + END DO + u = LOG(c) + u + END IF + + z = z - u + b0 = b0 - 1.0e0_dp + apb = a0 + b0 + IF (apb > 1.0e0_dp) THEN + u = a0 + b0 - 1.e0_dp + t = (1.0e0_dp + gam1(u))/apb + ELSE + t = 1.0e0_dp + gam1(apb) + END IF + fn_val = a0*EXP(z)*(1.0e0_dp + gam1(b0))/t + + END FUNCTION brcomp + +! ************************************************************************************************** +!> \brief ... +!> \param mu ... +!> \param a ... +!> \param b ... +!> \param x ... +!> \param y ... +!> \return ... +! ************************************************************************************************** + FUNCTION brcmp1(mu, a, b, x, y) RESULT(fn_val) +!----------------------------------------------------------------------- +! EVALUATION OF EXP(MU) * (X**A*Y**B/BETA(A,B)) +!----------------------------------------------------------------------- + INTEGER, INTENT(IN) :: mu + REAL(dp), INTENT(IN) :: a, b, x, y + REAL(dp) :: fn_val + + REAL(dp), PARAMETER :: const = 0.398942280401433e0_dp + + INTEGER :: i, n + REAL(dp) :: a0, apb, b0, c, e, h, lambda, lnx, lny, & + t, u, v, x0, y0, z + +!----------------- +! CONST = 1/SQRT(2*PI) +!----------------- + + a0 = MIN(a, b) + IF (a0 >= 8.0e0_dp) THEN +!----------------------------------------------------------------------- +! PROCEDURE FOR A >= 8 AND B >= 8 +!----------------------------------------------------------------------- + IF (a > b) THEN + h = b/a + x0 = 1.0e0_dp/(1.0e0_dp + h) + y0 = h/(1.0e0_dp + h) + lambda = (a + b)*y - b + END IF + h = a/b + x0 = h/(1.0e0_dp + h) + y0 = 1.0e0_dp/(1.0e0_dp + h) + lambda = a - (a + b)*x + + e = -lambda/a + IF (ABS(e) > 0.6e0_dp) THEN + u = e - LOG(x/x0) + ELSE + u = rlog1(e) + END IF + + e = lambda/b + IF (ABS(e) <= 0.6e0_dp) THEN + v = rlog1(e) + ELSE + v = e - LOG(y/y0) + END IF + + z = esum(mu, -(a*u + b*v)) + fn_val = const*SQRT(b*x0)*z*EXP(-bcorr(a, b)) + END IF + + IF (x > 0.375e0_dp) THEN + IF (y > 0.375e0_dp) THEN + lnx = LOG(x) + lny = LOG(y) + ELSE + lnx = alnrel(-y) + lny = LOG(y) + END IF + ELSE + lnx = LOG(x) + lny = alnrel(-x) + END IF + z = a*lnx + b*lny + IF (a0 >= 1.0e0_dp) THEN + z = z - betaln(a, b) + fn_val = esum(mu, z) + RETURN + END IF +!----------------------------------------------------------------------- +! PROCEDURE FOR A < 1 OR B < 1 +!----------------------------------------------------------------------- + b0 = MAX(a, b) + IF (b0 >= 8.0e0_dp) THEN +! ALGORITHM FOR B0 >= 8 + + u = gamln1(a0) + algdiv(a0, b0) + fn_val = a0*esum(mu, z - u) + RETURN + END IF + IF (b0 <= 1.0e0_dp) THEN + +! ALGORITHM FOR B0 <= 1 + + fn_val = esum(mu, z) + IF (fn_val == 0.0e0_dp) RETURN + + apb = a + b + IF (apb > 1.0e0_dp) THEN + u = a + b - 1.e0_dp + z = (1.0e0_dp + gam1(u))/apb + ELSE + z = 1.0e0_dp + gam1(apb) + END IF + + c = (1.0e0_dp + gam1(a))*(1.0e0_dp + gam1(b))/z + fn_val = fn_val*(a0*c)/(1.0e0_dp + a0/b0) + RETURN + END IF + +! ALGORITHM FOR 1 < B0 < 8 + + u = gamln1(a0) + n = INT(b0 - 1.0e0_dp) + IF (n >= 1) THEN + c = 1.0e0_dp + DO i = 1, n + b0 = b0 - 1.0e0_dp + c = c*(b0/(a0 + b0)) + END DO + u = LOG(c) + u + END IF + + z = z - u + b0 = b0 - 1.0e0_dp + apb = a0 + b0 + IF (apb > 1.0e0_dp) THEN + u = a0 + b0 - 1.e0_dp + t = (1.0e0_dp + gam1(u))/apb + ELSE + t = 1.0e0_dp + gam1(apb) + END IF + fn_val = a0*esum(mu, z)*(1.0e0_dp + gam1(b0))/t + + END FUNCTION brcmp1 + +! ************************************************************************************************** +!> \brief ... +!> \param a ... +!> \param b ... +!> \param lambda ... +!> \param eps ... +!> \return ... +! ************************************************************************************************** + FUNCTION basym(a, b, lambda, eps) RESULT(fn_val) +!----------------------------------------------------------------------- +! ASYMPTOTIC EXPANSION FOR IX(A,B) FOR LARGE A AND B. +! LAMBDA = (A + B)*Y - B AND EPS IS THE TOLERANCE USED. +! IT IS ASSUMED THAT LAMBDA IS NONNEGATIVE AND THAT +! A AND B ARE GREATER THAN OR EQUAL TO 15. +!----------------------------------------------------------------------- + REAL(dp), INTENT(IN) :: a, b, lambda, eps + REAL(dp) :: fn_val + + INTEGER, PARAMETER :: num = 20 + REAL(dp), PARAMETER :: e0 = 1.12837916709551e0_dp, & + e1 = .353553390593274e0_dp + + INTEGER :: i, im1, imj, j, m, mm1, mmj, n, np1 + REAL(dp) :: a0(21), b0(21), bsum, c(21), d(21), & + dsum, f, h, h2, hn, j0, j1, r, r0, r1, & + s, sum, t, t0, t1, u, w, w0, z, z0, & + z2, zn, znm1 + +!------------------------ +! ****** NUM IS THE MAXIMUM VALUE THAT N CAN TAKE IN THE DO LOOP +! ENDING AT STATEMENT 50. IT IS REQUIRED THAT NUM BE EVEN. +! THE ARRAYS A0, B0, C, D HAVE DIMENSION NUM + 1. +!------------------------ +! E0 = 2/SQRT(PI) +! E1 = 2**(-3/2) +!------------------------ + + fn_val = 0.0e0_dp + IF (a >= b) THEN + h = b/a + r0 = 1.0e0_dp/(1.0e0_dp + h) + r1 = (b - a)/a + w0 = 1.0e0_dp/SQRT(b*(1.0e0_dp + h)) + ELSE + h = a/b + r0 = 1.0e0_dp/(1.0e0_dp + h) + r1 = (b - a)/b + w0 = 1.0e0_dp/SQRT(a*(1.0e0_dp + h)) + END IF + + f = a*rlog1(-lambda/a) + b*rlog1(lambda/b) + t = EXP(-f) + IF (t == 0.0e0_dp) RETURN + z0 = SQRT(f) + z = 0.5e0_dp*(z0/e1) + z2 = f + f + + a0(1) = (2.0e0_dp/3.0e0_dp)*r1 + c(1) = -0.5e0_dp*a0(1) + d(1) = -c(1) + j0 = (0.5e0_dp/e0)*ERFC_SCALED(z0) + j1 = e1 + sum = j0 + d(1)*w0*j1 + + s = 1.0e0_dp + h2 = h*h + hn = 1.0e0_dp + w = w0 + znm1 = z + zn = z2 + DO n = 2, num, 2 + hn = h2*hn + a0(n) = 2.0e0_dp*r0*(1.0e0_dp + h*hn)/(n + 2.0e0_dp) + np1 = n + 1 + s = s + hn + a0(np1) = 2.0e0_dp*r1*s/(n + 3.0e0_dp) + + DO i = n, np1 + r = -0.5e0_dp*(i + 1.0e0_dp) + b0(1) = r*a0(1) + DO m = 2, i + bsum = 0.0e0_dp + mm1 = m - 1 + DO j = 1, mm1 + mmj = m - j + bsum = bsum + (j*r - mmj)*a0(j)*b0(mmj) + END DO + b0(m) = r*a0(m) + bsum/m + END DO + c(i) = b0(i)/(i + 1.0e0_dp) + + dsum = 0.0e0_dp + im1 = i - 1 + DO j = 1, im1 + imj = i - j + dsum = dsum + d(imj)*c(j) + END DO + d(i) = -(dsum + c(i)) + END DO + + j0 = e1*znm1 + (n - 1.0e0_dp)*j0 + j1 = e1*zn + n*j1 + znm1 = z2*znm1 + zn = z2*zn + w = w0*w + t0 = d(n)*w*j0 + w = w0*w + t1 = d(np1)*w*j1 + sum = sum + (t0 + t1) + IF ((ABS(t0) + ABS(t1)) <= eps*sum) EXIT + END DO + + u = EXP(-bcorr(a, b)) + fn_val = e0*t*u*sum + + END FUNCTION basym + +END MODULE beta_gamma_psi diff --git a/src/bse_full_diag.F b/src/bse_full_diag.F index b2d0ad2626..9b9d5952e4 100644 --- a/src/bse_full_diag.F +++ b/src/bse_full_diag.F @@ -111,7 +111,7 @@ CONTAINS REAL(KIND=dp) :: alpha, alpha_screening, eigen_diff TYPE(cp_blacs_env_type), POINTER :: blacs_env TYPE(cp_fm_struct_type), POINTER :: fm_struct_A, fm_struct_W - TYPE(cp_fm_type) :: fm_A_copy, fm_W + TYPE(cp_fm_type) :: fm_W TYPE(dft_control_type), POINTER :: dft_control TYPE(excited_energy_type), POINTER :: ex_env TYPE(tddfpt2_control_type), POINTER :: tddfpt_control @@ -153,10 +153,6 @@ CONTAINS ncol_global=homo*virtual, para_env=fm_mat_S_ia_bse%matrix_struct%para_env) CALL cp_fm_create(fm_A, fm_struct_A, name="fm_A_iajb") CALL cp_fm_set_all(fm_A, 0.0_dp) - IF (tddfpt_control%do_bse_w_only) THEN - CALL cp_fm_create(fm_A_copy, fm_struct_A, name="fm_A_iajb") - CALL cp_fm_set_all(fm_A_copy, 0.0_dp) - END IF CALL cp_fm_struct_create(fm_struct_W, context=fm_mat_S_ab_bse%matrix_struct%context, nrow_global=homo**2, & ncol_global=virtual**2, para_env=fm_mat_S_ab_bse%matrix_struct%para_env) @@ -166,11 +162,9 @@ CONTAINS ! Create A matrix from GW Energies, v_ia,jb and W_ij,ab (different blacs_env!) ! v_ia,jb, which is directly initialized in A (with a factor of alpha) ! v_ia,jb = \sum_P B^P_ia B^P_jb - IF ((.NOT. tddfpt_control%do_bse) .AND. (.NOT. tddfpt_control%do_bse_w_only)) THEN - CALL parallel_gemm(transa="T", transb="N", m=homo*virtual, n=homo*virtual, k=dimen_RI, alpha=alpha, & - matrix_a=fm_mat_S_ia_bse, matrix_b=fm_mat_S_ia_bse, beta=0.0_dp, & - matrix_c=fm_A) - END IF + CALL parallel_gemm(transa="T", transb="N", m=homo*virtual, n=homo*virtual, k=dimen_RI, alpha=alpha, & + matrix_a=fm_mat_S_ia_bse, matrix_b=fm_mat_S_ia_bse, beta=0.0_dp, & + matrix_c=fm_A) IF (unit_nr > 0 .AND. mp2_env%bse%bse_debug_print) THEN WRITE (unit_nr, '(T2,A10,T13,A16)') 'BSE|DEBUG|', 'Allocated A_iajb' @@ -203,34 +197,18 @@ CONTAINS reordering = [1, 3, 2, 4] CALL fm_general_add_bse(fm_A, fm_W, -1.0_dp, homo, virtual, & virtual, virtual, unit_nr, reordering, mp2_env) - IF (tddfpt_control%do_bse_w_only) THEN - CALL fm_general_add_bse(fm_A_copy, fm_W, -1.0_dp, homo, virtual, & - virtual, virtual, unit_nr, reordering, mp2_env) - END IF END IF !full matrix W is not needed anymore, release it to save memory - IF (tddfpt_control%do_bse .OR. tddfpt_control%do_bse_w_only .OR. & - tddfpt_control%do_bse_gw_only) THEN + IF (tddfpt_control%do_bse) THEN NULLIFY (ex_env) CALL get_qs_env(qs_env, exstate_env=ex_env) - IF (.NOT. tddfpt_control%do_bse_gw_only) THEN - ALLOCATE (ex_env%bse_w_matrix_MO(1, 1)) ! for now only closed-shell - ALLOCATE (ex_env%bse_a_matrix_MO(1, 1)) ! for now only closed-shell - CALL cp_fm_create(ex_env%bse_w_matrix_MO(1, 1), fm_struct_W) - CALL cp_fm_create(ex_env%bse_a_matrix_MO(1, 1), fm_struct_A) - CALL cp_fm_to_fm(fm_W, ex_env%bse_w_matrix_MO(1, 1)) - IF (tddfpt_control%do_bse_w_only) THEN - CALL cp_fm_to_fm(fm_A_copy, ex_env%bse_a_matrix_MO(1, 1)) - ELSE - CALL cp_fm_to_fm(fm_A, ex_env%bse_a_matrix_MO(1, 1)) - END IF - END IF + ALLOCATE (ex_env%bse_w_matrix_MO(1, 1)) ! for now only closed-shell + CALL cp_fm_create(ex_env%bse_w_matrix_MO(1, 1), fm_struct_W) + CALL cp_fm_to_fm(fm_W, ex_env%bse_w_matrix_MO(1, 1)) END IF CALL cp_fm_release(fm_W) - IF (tddfpt_control%do_bse_w_only) CALL cp_fm_release(fm_A_copy) !Now add the energy differences (ε_a-ε_i) on the diagonal (i.e. δ_ij δ_ab) of A_ia,jb - IF (.NOT. tddfpt_control%do_bse) THEN DO ii = 1, nrow_local_A i_row_global = row_indices_A(ii) @@ -248,9 +226,8 @@ CONTAINS END IF END DO END DO - END IF - IF (tddfpt_control%do_bse .OR. tddfpt_control%do_bse_w_only .OR. tddfpt_control%do_bse_gw_only) THEN + IF (tddfpt_control%do_bse) THEN sizeeigen = SIZE(Eigenval) ALLOCATE (ex_env%gw_eigen(sizeeigen)) ! for now only closed-shell ex_env%gw_eigen(:) = Eigenval(:) diff --git a/src/bse_main.F b/src/bse_main.F index 0aea47722c..bcac5df4e3 100644 --- a/src/bse_main.F +++ b/src/bse_main.F @@ -26,8 +26,6 @@ MODULE bse_main estimate_BSE_resources,& mult_B_with_W,& truncate_BSE_matrices - USE cp_control_types, ONLY: dft_control_type,& - tddfpt2_control_type USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type USE cp_log_handling, ONLY: cp_get_default_logger,& @@ -44,8 +42,7 @@ MODULE bse_main USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type USE mp2_types, ONLY: mp2_type - USE qs_environment_types, ONLY: get_qs_env,& - qs_environment_type + USE qs_environment_types, ONLY: qs_environment_type #include "./base/base_uses.f90" IMPLICIT NONE @@ -111,9 +108,7 @@ CONTAINS fm_mat_S_bar_ia_bse, fm_mat_S_bar_ij_bse, fm_mat_S_ia_trunc, fm_mat_S_ij_trunc, & fm_sqrt_A_minus_B TYPE(cp_logger_type), POINTER :: logger - TYPE(dft_control_type), POINTER :: dft_control TYPE(mp_para_env_type), POINTER :: para_env - TYPE(tddfpt2_control_type), POINTER :: tddfpt_control CALL timeset(routineN, handle) @@ -227,11 +222,7 @@ CONTAINS homo_red, virtual_red, unit_nr, mp2_env, diag_runtime_est) END IF CALL cp_fm_release(fm_B_BSE) - - NULLIFY (dft_control, tddfpt_control) - CALL get_qs_env(qs_env, dft_control=dft_control) - tddfpt_control => dft_control%tddfpt2_control - IF ((my_do_tda) .AND. (.NOT. tddfpt_control%do_bse)) THEN + IF (my_do_tda) THEN ! Solving the hermitian eigenvalue equation A X^n = Ω^n X^n CALL diagonalize_A(fm_A_BSE, homo_red, virtual_red, homo(1), & unit_nr, diag_runtime_est, mp2_env, qs_env, mo_coeff) diff --git a/src/bse_print.F b/src/bse_print.F index 4ee98507c5..40f2de1169 100644 --- a/src/bse_print.F +++ b/src/bse_print.F @@ -13,8 +13,6 @@ MODULE bse_print USE atomic_kind_types, ONLY: get_atomic_kind - USE bibliography, ONLY: Graml2026,& - cite_reference USE bse_properties, ONLY: compute_and_print_absorption_spectrum,& exciton_descr_type USE bse_util, ONLY: filter_eigvec_contrib @@ -61,7 +59,6 @@ CONTAINS INTEGER :: handle CALL timeset(routineN, handle) - CALL cite_reference(Graml2026) IF (unit_nr > 0) THEN WRITE (unit_nr, *) ' ' @@ -129,8 +126,8 @@ CONTAINS WRITE (unit_nr, '(T2,A4)') 'BSE|' WRITE (unit_nr, '(T2,A4,T7,A41)') 'BSE|', 'sum_jb ( A_ia,jb X_jb^n ) = Ω^n X_ia^n' WRITE (unit_nr, '(T2,A4)') 'BSE|' - WRITE (unit_nr, '(T2,A4,T7,A14)') 'BSE|', 'Ref.: Eq. (18)' - WRITE (unit_nr, '(T2,A4,T7,A61)') 'BSE|', 'in PRB 113,205152 (2026); https://doi.org/10.1103/38k2-d55h .' + WRITE (unit_nr, '(T2,A4,T7,A30)') 'BSE|', 'prelim Ref.: Eq. (36) with B=0' + WRITE (unit_nr, '(T2,A4,T7,A71)') 'BSE|', 'in PRB 92,045209 (2015); http://dx.doi.org/10.1103/PhysRevB.92.045209 .' ELSE WRITE (unit_nr, '(T2,A4,T7,A74)') 'BSE|', '**************************************************************************' WRITE (unit_nr, '(T2,A4,T7,A74)') 'BSE|', '* Full ("ABBA") Bethe Salpeter equation (BSE) (i.e. without TDA) *' @@ -146,9 +143,6 @@ CONTAINS WRITE (unit_nr, '(T2,A4)') 'BSE|' WRITE (unit_nr, '(T2,A4,T7,A62)') 'BSE|', ' sum_jb ( A_ia,jb X_jb^n + B_ia,jb Y_jb^n ) = Ω^n X_ia^n' WRITE (unit_nr, '(T2,A4,T7,A62)') 'BSE|', '- sum_jb ( B_ia,jb X_jb^n + A_ia,jb Y_jb^n ) = Ω^n Y_ia^n' - WRITE (unit_nr, '(T2,A4)') 'BSE|' - WRITE (unit_nr, '(T2,A4,T7,A13)') 'BSE|', 'Ref.: Eq. (8)' - WRITE (unit_nr, '(T2,A4,T7,A61)') 'BSE|', 'in PRB 113,205152 (2026); https://doi.org/10.1103/38k2-d55h .' END IF WRITE (unit_nr, '(T2,A4)') 'BSE|' WRITE (unit_nr, '(T2,A4)') 'BSE|' @@ -170,8 +164,8 @@ CONTAINS WRITE (unit_nr, '(T2,A4,T7,A)') 'BSE|', 'B_ia,jb = α * v_ia,jb' END IF WRITE (unit_nr, '(T2,A4)') 'BSE|' - WRITE (unit_nr, '(T2,A4,T7,A14)') 'BSE|', 'Ref.: Eq. (10)' - WRITE (unit_nr, '(T2,A4,T7,A61)') 'BSE|', 'in PRB 113,205152 (2026); https://doi.org/10.1103/38k2-d55h .' + WRITE (unit_nr, '(T2,A4,T7,A35)') 'BSE|', 'prelim Ref.: Eqs. (24-27),(30),(35)' + WRITE (unit_nr, '(T2,A4,T7,A71)') 'BSE|', 'in PRB 92,045209 (2015); http://dx.doi.org/10.1103/PhysRevB.92.045209 .' END IF IF (.NOT. flag_TDA) THEN WRITE (unit_nr, '(T2,A4)') 'BSE|' @@ -388,10 +382,10 @@ CONTAINS WRITE (unit_nr, '(T2,A4,T9,A2,T14,A18)') & 'BSE|', "r:", "position operator." WRITE (unit_nr, '(T2,A4)') 'BSE|' - WRITE (unit_nr, '(T2,A4,T7,A21)') & - 'BSE|', "Ref.: Eqs. (21), (D3)" - WRITE (unit_nr, '(T2,A4,T7,A69)') & - 'BSE|', "in Phys. Rev. B 113, 205152 (2026); https://doi.org/10.1103/38k2-d55h" + WRITE (unit_nr, '(T2,A4,T7,A28)') & + 'BSE|', "prelim Ref.: Eqs. (23), (24)" + WRITE (unit_nr, '(T2,A4,T7,A71)') & + 'BSE|', "in J. Chem. Phys. 152, 044105 (2020); https://doi.org/10.1063/1.5123290" WRITE (unit_nr, '(T2,A4)') 'BSE|' IF (flag_TDA) THEN WRITE (unit_nr, '(T2,A4,T7,A55)') 'BSE|', & @@ -602,10 +596,10 @@ CONTAINS prefix_output, "r:", "position operator." WRITE (unit_nr, '(T2,A4)') prefix_output WRITE (unit_nr, '(T2,A4,T7,A)') prefix_output, & - 'Ref.: Eqs. (28)-(32)' + 'prelim Ref.: Eqs. (15)-(22)' WRITE (unit_nr, '(T2,A4,T7,A,A)') prefix_output, & - 'Phys. Rev. B 113, 205152 (2026); ', & - 'https://doi.org/10.1103/38k2-d55h' + 'JCTC 2018, 14, 710-725; ', & + 'http://doi.org/10.1021/acs.jctc.7b01145' WRITE (unit_nr, '(T2,A4)') prefix_output WRITE (unit_nr, '(T2,A4)') prefix_output IF (exc_descr(1)%flag_TDA) THEN @@ -666,12 +660,6 @@ CONTAINS WRITE (unit_nr, '(T2,A4,T15,A)') prefix_output, & "R_eh^{μμ'} = COV_eh^{μμ'}/(σ^μ_e σ^μ_h) " WRITE (unit_nr, '(T2,A4)') prefix_output - WRITE (unit_nr, '(T2,A4,T7,A)') prefix_output, & - 'Ref.: Eqs. (33)-(36)' - WRITE (unit_nr, '(T2,A4,T7,A,A)') prefix_output, & - 'Phys. Rev. B 113, 205152 (2026); ', & - 'https://doi.org/10.1103/38k2-d55h' - WRITE (unit_nr, '(T2,A4)') prefix_output WRITE (unit_nr, '(T2,A4)') prefix_output IF (exc_descr(1)%flag_TDA) THEN WRITE (unit_nr, '(T2,A4,T7,A,A,A)') prefix_output, & diff --git a/src/bse_util.F b/src/bse_util.F index 3de6d00855..d6d53fbba4 100644 --- a/src/bse_util.F +++ b/src/bse_util.F @@ -1481,7 +1481,7 @@ CONTAINS cell, dft_control, particle_set, pw_env) IF (iset == 1) THEN WRITE (filename, '(A6,I3.3,A5,I2.2,a11)') "_NEXC_", istate, "_NTO_", i, "_Hole_State" - ELSE IF (iset == 2) THEN + ELSEIF (iset == 2) THEN WRITE (filename, '(A6,I3.3,A5,I2.2,a15)') "_NEXC_", istate, "_NTO_", i, "_Particle_State" END IF info_approx_trunc = TRIM(ADJUSTL(info_approximation)) @@ -1493,7 +1493,7 @@ CONTAINS log_filename=.FALSE., ignore_should_output=.TRUE., mpi_io=mpi_io) IF (iset == 1) THEN WRITE (title, *) "Natural Transition Orbital Hole State", i - ELSE IF (iset == 2) THEN + ELSEIF (iset == 2) THEN WRITE (title, *) "Natural Transition Orbital Particle State", i END IF CALL cp_pw_to_cube(wf_r, unit_nr_cube, title, particles=particles, stride=stride, mpi_io=mpi_io) diff --git a/src/bsse.F b/src/bsse.F index 6869888a3d..54243ecded 100644 --- a/src/bsse.F +++ b/src/bsse.F @@ -13,6 +13,7 @@ ! ************************************************************************************************** MODULE bsse USE atomic_kind_types, ONLY: get_atomic_kind + USE cell_types, ONLY: cell_type USE cp2k_info, ONLY: write_restart_header USE cp_external_control, ONLY: external_control USE cp_log_handling, ONLY: cp_get_default_logger,& @@ -235,6 +236,7 @@ CONTAINS my_targ, n_rep, num_of_frag, old_size, & present_charge, present_multpl INTEGER, DIMENSION(:), POINTER :: atom_index, atom_list, my_conf, tmplist + TYPE(cell_type), POINTER :: cell TYPE(cp_subsys_type), POINTER :: subsys TYPE(mp_para_env_type), POINTER :: para_env TYPE(particle_list_type), POINTER :: particles @@ -243,7 +245,7 @@ CONTAINS CALL section_vals_get(n_frags, n_repetition=num_of_frag) CPASSERT(SIZE(conf) == num_of_frag) - NULLIFY (subsys, particles, para_env, atom_index, atom_type, tmplist, & + NULLIFY (subsys, particles, para_env, cell, atom_index, atom_type, tmplist, & force_env_section) CALL force_env_get(force_env, force_env_section=force_env_section) CALL section_vals_val_get(force_env_section, "METHOD", i_val=method_name_id) @@ -253,7 +255,8 @@ CONTAINS ALLOCATE (my_conf(SIZE(conf))) my_conf = conf - CALL force_env_get(force_env=force_env, subsys=subsys, para_env=para_env) + CALL force_env_get(force_env=force_env, subsys=subsys, para_env=para_env, & + cell=cell) CALL cp_subsys_get(subsys, particles=particles) isize = 0 ALLOCATE (atom_index(isize)) @@ -310,7 +313,7 @@ CONTAINS TYPE(cp_subsys_type), POINTER :: subsys_loc NULLIFY (subsys_loc) CALL create_small_subsys(subsys_loc, big_subsys=subsys, & - small_para_env=para_env, small_cell=subsys%cell, sub_atom_index=atom_index, & + small_para_env=para_env, small_cell=cell, sub_atom_index=atom_index, & sub_atom_kind_name=atom_type, para_env=para_env, & force_env_section=force_env_section, subsys_section=subsys_section) @@ -331,7 +334,7 @@ CONTAINS DEALLOCATE (qs_env) END BLOCK ELSE - CPABORT("BSSE calculation is only available for QuickStep method!") + CPABORT("") END IF DEALLOCATE (atom_index) DEALLOCATE (atom_type) @@ -370,10 +373,10 @@ CONTAINS iw = cp_print_key_unit_nr(logger, bsse_section, "PRINT%PROGRAM_RUN_INFO", & extension=".log") IF (iw > 0) THEN - WRITE (conf_s, fmt="(1000I0)", iostat=istat) conf + WRITE (conf_s, fmt="(1000I0)", iostat=istat) conf; IF (istat /= 0) conf_s = "exceeded" CALL compress(conf_s, full=.TRUE.) - WRITE (conf_loc_s, fmt="(1000I0)", iostat=istat) conf_loc + WRITE (conf_loc_s, fmt="(1000I0)", iostat=istat) conf_loc; IF (istat /= 0) conf_loc_s = "exceeded" CALL compress(conf_loc_s, full=.TRUE.) @@ -429,17 +432,15 @@ CONTAINS IF (explicit) THEN DO i = 1, nconf CALL section_vals_val_get(configurations, "GLB_CONF", i_rep_section=i, i_vals=glb_conf) - IF (SIZE(glb_conf) /= SIZE(conf)) THEN + IF (SIZE(glb_conf) /= SIZE(conf)) & CALL cp_abort(__LOCATION__, & "GLB_CONF requires a binary description of the configuration. Number of integer "// & "different from the number of fragments defined!") - END IF CALL section_vals_val_get(configurations, "SUB_CONF", i_rep_section=i, i_vals=sub_conf) - IF (SIZE(sub_conf) /= SIZE(conf)) THEN + IF (SIZE(sub_conf) /= SIZE(conf)) & CALL cp_abort(__LOCATION__, & "SUB_CONF requires a binary description of the configuration. Number of integer "// & "different from the number of fragments defined!") - END IF IF (ALL(conf == glb_conf) .AND. ALL(conf_loc == sub_conf)) THEN CALL section_vals_val_get(configurations, "CHARGE", i_rep_section=i, & i_val=present_charge) diff --git a/src/casino_utils.F b/src/casino_utils.F deleted file mode 100644 index 03bd9f9447..0000000000 --- a/src/casino_utils.F +++ /dev/null @@ -1,1556 +0,0 @@ -!--------------------------------------------------------------------------------------------------! -! CP2K: A general program to perform molecular dynamics simulations ! -! Copyright 2000-2026 CP2K developers group ! -! ! -! SPDX-License-Identifier: GPL-2.0-or-later ! -!--------------------------------------------------------------------------------------------------! - -! ************************************************************************************************** -!> \brief Writer for CASINO gwfn.data files. -!> \par History -!> 05.2026 created [Codex] -! ************************************************************************************************** -MODULE casino_utils - - USE atomic_kind_types, ONLY: get_atomic_kind - USE basis_set_types, ONLY: get_gto_basis_set,& - gto_basis_set_type - USE cell_types, ONLY: cell_type - USE cp2k_info, ONLY: cp2k_version - USE cp_blacs_env, ONLY: cp_blacs_env_type - USE cp_control_types, ONLY: dft_control_type - USE cp_dbcsr_api, ONLY: dbcsr_p_type - USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm - USE cp_files, ONLY: close_file,& - open_file - USE cp_fm_struct, ONLY: cp_fm_struct_create,& - cp_fm_struct_release,& - cp_fm_struct_type - USE cp_fm_types, ONLY: cp_fm_create,& - cp_fm_get_submatrix,& - cp_fm_release,& - cp_fm_set_all,& - cp_fm_to_fm_submat_general,& - cp_fm_type - USE cp_log_handling, ONLY: cp_get_default_logger,& - cp_logger_get_default_io_unit,& - cp_logger_type - USE external_potential_types, ONLY: get_potential,& - gth_potential_type,& - sgp_potential_type - USE input_section_types, ONLY: section_vals_type,& - section_vals_val_get - USE kinds, ONLY: default_path_length,& - default_string_length,& - dp - USE kpoint_methods, ONLY: kpoint_env_initialize,& - kpoint_init_cell_index,& - kpoint_initialize,& - kpoint_initialize_mo_set,& - kpoint_initialize_mos - USE kpoint_types, ONLY: get_kpoint_env,& - get_kpoint_info,& - kpoint_create,& - kpoint_env_p_type,& - kpoint_release,& - kpoint_type - USE mathconstants, ONLY: pi - USE message_passing, ONLY: mp_para_env_type - USE orbital_pointers, ONLY: nso - USE particle_types, ONLY: particle_type - USE qs_environment_types, ONLY: get_qs_env,& - qs_environment_type - USE qs_kind_types, ONLY: get_qs_kind,& - get_qs_kind_set,& - qs_kind_type - USE qs_mo_types, ONLY: get_mo_set,& - mo_set_type - USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type - USE qs_scf_diagonalization, ONLY: do_general_diag_kp - USE qs_scf_types, ONLY: qs_scf_env_type - USE qs_wannier90, ONLY: prepare_wannier90_scf_mos - USE scf_control_types, ONLY: scf_control_type - USE string_utilities, ONLY: lowercase -#include "./base/base_uses.f90" - - IMPLICIT NONE - - PRIVATE - - CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'casino_utils' - INTEGER, PARAMETER, PRIVATE :: max_casino_l = 4 - - PUBLIC :: write_casino - -CONTAINS - -! ************************************************************************************************** -!> \brief Write a CASINO gwfn.data file from the converged GPW/GAPW wavefunction. -!> \param qs_env the QS environment -!> \param casino_section the DFT%PRINT%CASINO input section -! ************************************************************************************************** - SUBROUTINE write_casino(qs_env, casino_section) - TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env - TYPE(section_vals_type), INTENT(IN), POINTER :: casino_section - - CHARACTER(LEN=*), PARAMETER :: routineN = 'write_casino' - - CHARACTER(len=default_path_length) :: filename - INTEGER :: ao_num, col_offset, handle, iao, iatom, ikind, ikp, ikp_loc, ikp_out, imo, ipgf, & - iset, ishell, ishell_loc, ispin, iw, k, l, mo_num, nao_shell, natoms, nel_tot, & - ngth_pseudo, nkp, nkp_mo, nkp_out, nmo, npseudo_atoms, nreal_k, nset, nsgf, nsgp_pseudo, & - nspins, output_unit, periodicity, prim_num, shell_num, zatom - INTEGER, ALLOCATABLE, DIMENSION(:) :: agauge, ao_to_atom, atomic_number, cp2k_to_casino_ao, & - first_shell, kp_order, prim_per_shell, shell_ang_mom, shell_type - INTEGER, DIMENSION(2) :: kp_range, nmo_spin - INTEGER, DIMENSION(:), POINTER :: npgf, nshell - INTEGER, DIMENSION(:, :), POINTER :: l_shell_set - LOGICAL :: casino_kpoints_created, do_kpoints, & - ionode, periodic, use_real_wfn, & - write_pseudos - LOGICAL, ALLOCATABLE, DIMENSION(:) :: kp_real - REAL(KIND=dp) :: cval, e_nn, eps_kpoint_real, kdotg, & - pseudo_tol, sval, zeff - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coefficients, exponents, mo_scale, & - valence_charge - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: coord, kvec, mo_energy, mos_sgf, & - mos_sgf_im, shell_position - REAL(KIND=dp), DIMENSION(3) :: scoord - REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp, zetas - REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc - TYPE(cell_type), POINTER :: cell - TYPE(cp_blacs_env_type), POINTER :: blacs_env - TYPE(cp_fm_struct_type), POINTER :: fm_struct - TYPE(cp_fm_type) :: fm_dummy, fm_mo_coeff, fm_mo_coeff_im - TYPE(cp_logger_type), POINTER :: logger - TYPE(dft_control_type), POINTER :: dft_control - TYPE(gth_potential_type), POINTER :: gth_potential - TYPE(gto_basis_set_type), POINTER :: basis_set - TYPE(kpoint_env_p_type), DIMENSION(:), POINTER :: kp_env - TYPE(kpoint_type), POINTER :: casino_kpoints, kpoints - TYPE(mo_set_type), DIMENSION(:), POINTER :: mos - TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_kp - TYPE(mp_para_env_type), POINTER :: para_env, para_env_inter_kp - TYPE(particle_type), DIMENSION(:), POINTER :: particle_set - TYPE(qs_kind_type), DIMENSION(:), POINTER :: kind_set - TYPE(sgp_potential_type), POINTER :: sgp_potential - - CALL timeset(routineN, handle) - - NULLIFY (basis_set, blacs_env, casino_kpoints, cell, dft_control, fm_struct, gcc, & - gth_potential, kind_set, kp_env, kpoints, l_shell_set, logger, mos, mos_kp, npgf, & - nshell, para_env, para_env_inter_kp, particle_set, sgp_potential, xkp, zetas) - - logger => cp_get_default_logger() - output_unit = cp_logger_get_default_io_unit(logger) - - CPASSERT(ASSOCIATED(qs_env)) - - CALL section_vals_val_get(casino_section, "FILENAME", c_val=filename) - IF (LEN_TRIM(filename) == 0) filename = "gwfn.data" - CALL section_vals_val_get(casino_section, "EPS_KPOINT_REAL", r_val=eps_kpoint_real) - CALL section_vals_val_get(casino_section, "WRITE_PSEUDOPOTENTIALS", l_val=write_pseudos) - - CALL get_qs_env(qs_env, para_env=para_env) - ionode = para_env%is_source() - - CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set, qs_kind_set=kind_set, & - natom=natoms, dft_control=dft_control, nelectron_total=nel_tot, & - do_kpoints=do_kpoints, kpoints=kpoints, blacs_env=blacs_env) - casino_kpoints => kpoints - casino_kpoints_created = .FALSE. - CALL prepare_casino_kpoint_grid(qs_env, casino_section, do_kpoints, kpoints, & - casino_kpoints, casino_kpoints_created) - nspins = dft_control%nspins - IF (nspins > 2) CPABORT("CASINO gwfn.data supports at most two spin channels.") - - periodicity = COUNT(cell%perd /= 0) - periodic = periodicity > 0 - pseudo_tol = 1.0E-8_dp - - ALLOCATE (coord(3, natoms), atomic_number(natoms), valence_charge(natoms)) - npseudo_atoms = 0 - ngth_pseudo = 0 - nsgp_pseudo = 0 - DO iatom = 1, natoms - coord(:, iatom) = particle_set(iatom)%r(1:3) - CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind) - CALL get_qs_kind(kind_set(ikind), zatom=zatom, zeff=zeff, & - gth_potential=gth_potential, sgp_potential=sgp_potential) - IF (ABS(zeff) < pseudo_tol) zeff = REAL(zatom, KIND=dp) - atomic_number(iatom) = zatom - IF (ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)) THEN - atomic_number(iatom) = zatom + 200 - npseudo_atoms = npseudo_atoms + 1 - IF (ASSOCIATED(gth_potential)) ngth_pseudo = ngth_pseudo + 1 - IF (ASSOCIATED(sgp_potential)) nsgp_pseudo = nsgp_pseudo + 1 - ELSE IF (ABS(zeff - REAL(zatom, KIND=dp)) > pseudo_tol) THEN - atomic_number(iatom) = zatom + 200 - npseudo_atoms = npseudo_atoms + 1 - END IF - valence_charge(iatom) = zeff - END DO - - IF (ionode .AND. write_pseudos .AND. nsgp_pseudo > 0) THEN - CALL write_casino_sgp_pseudopotentials(kind_set, particle_set, natoms, filename, output_unit) - END IF - - IF (periodic) THEN - CALL periodic_nuclear_repulsion_energy(cell, periodicity, coord, valence_charge, e_nn) - ELSE - CALL nuclear_repulsion_energy(particle_set, kind_set, e_nn) - END IF - e_nn = e_nn/REAL(natoms, KIND=dp) - - IF (do_kpoints) THEN - CALL get_kpoint_info(casino_kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn) - ELSE - nkp = 1 - use_real_wfn = .TRUE. - END IF - nkp_mo = MERGE(nkp, 1, do_kpoints) - - ALLOCATE (kp_order(nkp_mo), kp_real(nkp_mo), kvec(3, nkp_mo)) - CALL build_kpoint_order(cell, periodic, do_kpoints, nkp, xkp, eps_kpoint_real, & - kp_order, kp_real, nkp_out, nreal_k, kvec) - IF (do_kpoints .AND. use_real_wfn .AND. ANY(.NOT. kp_real(1:nkp_out))) THEN - CPABORT("CASINO complex k-points require CP2K complex k-point wavefunctions.") - END IF - - CALL get_qs_kind_set(kind_set, nshell=shell_num, npgf_seg=prim_num, nsgf=nsgf) - ao_num = nsgf - - ALLOCATE (shell_type(shell_num), prim_per_shell(shell_num), first_shell(natoms + 1), & - shell_ang_mom(shell_num), shell_position(3, shell_num), & - exponents(prim_num), coefficients(prim_num), ao_to_atom(ao_num), & - cp2k_to_casino_ao(ao_num), mo_scale(ao_num)) - - ishell = 0 - ipgf = 0 - iao = 0 - DO iatom = 1, natoms - first_shell(iatom) = ishell + 1 - CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind) - CALL get_qs_kind(kind_set(ikind), basis_set=basis_set, basis_type="ORB") - CALL get_gto_basis_set(basis_set, nset=nset, nshell=nshell, npgf=npgf, & - zet=zetas, gcc=gcc, l=l_shell_set) - DO iset = 1, nset - DO ishell_loc = 1, nshell(iset) - ishell = ishell + 1 - l = l_shell_set(ishell_loc, iset) - IF (l > max_casino_l) THEN - CPABORT("CASINO writer currently supports harmonic Gaussian shells up to g.") - END IF - shell_ang_mom(ishell) = l - shell_type(ishell) = casino_shell_type(l) - prim_per_shell(ishell) = npgf(iset) - shell_position(:, ishell) = particle_set(iatom)%r(1:3) - CALL casino_shell_coefficients(l, npgf(iset), zetas(1:npgf(iset), iset), & - gcc(1:npgf(iset), ishell_loc, iset), & - exponents(ipgf + 1:ipgf + npgf(iset)), & - coefficients(ipgf + 1:ipgf + npgf(iset))) - nao_shell = nso(l) - DO k = 1, nao_shell - cp2k_to_casino_ao(iao + k) = iao + casino_cp2k_index(l, k) - mo_scale(iao + k) = casino_mo_scale(l, k) - ao_to_atom(iao + k) = iatom - END DO - ipgf = ipgf + npgf(iset) - iao = iao + nao_shell - END DO - END DO - END DO - first_shell(natoms + 1) = shell_num + 1 - CPASSERT(ishell == shell_num) - CPASSERT(ipgf == prim_num) - CPASSERT(iao == ao_num) - - ALLOCATE (mo_energy(ao_num, nkp_mo*nspins)) - mo_energy(:, :) = 0.0_dp - nmo_spin(:) = 0 - - IF (do_kpoints) THEN - CALL get_kpoint_info(casino_kpoints, kp_env=kp_env, kp_range=kp_range, nkp=nkp) - CALL get_kpoint_env(kp_env(1)%kpoint_env, mos=mos_kp) - DO ispin = 1, nspins - CALL get_mo_set(mos_kp(1, ispin), nmo=nmo) - IF (nmo < ao_num) THEN - CPABORT("CASINO gwfn.data requires a complete MO set. Increase ADDED_MOS.") - END IF - nmo_spin(ispin) = nmo - END DO - mo_num = nkp*SUM(nmo_spin) - CALL cp_fm_struct_create(fm_struct, para_env=para_env, context=blacs_env, & - nrow_global=nsgf, ncol_global=mo_num) - CALL cp_fm_create(fm_mo_coeff, fm_struct) - CALL cp_fm_set_all(fm_mo_coeff, 0.0_dp) - IF (.NOT. use_real_wfn) THEN - CALL cp_fm_create(fm_mo_coeff_im, fm_struct) - CALL cp_fm_set_all(fm_mo_coeff_im, 0.0_dp) - END IF - CALL cp_fm_struct_release(fm_struct) - - DO ispin = 1, nspins - DO ikp = 1, nkp - nmo = nmo_spin(ispin) - col_offset = (ikp - 1)*nmo + (ispin - 1)*nmo_spin(1)*nkp - IF (ikp >= kp_range(1) .AND. ikp <= kp_range(2)) THEN - ikp_loc = ikp - kp_range(1) + 1 - CALL get_kpoint_env(kp_env(ikp_loc)%kpoint_env, mos=mos_kp) - IF (mos_kp(1, ispin)%use_mo_coeff_b) THEN - CALL copy_dbcsr_to_fm(mos_kp(1, ispin)%mo_coeff_b, mos_kp(1, ispin)%mo_coeff) - END IF - CALL cp_fm_to_fm_submat_general(mos_kp(1, ispin)%mo_coeff, fm_mo_coeff, & - nsgf, nmo, 1, 1, 1, col_offset + 1, blacs_env) - mo_energy(1:ao_num, ikp + (ispin - 1)*nkp_mo) = & - mos_kp(1, ispin)%eigenvalues(1:ao_num) - IF (.NOT. use_real_wfn) THEN - IF (mos_kp(2, ispin)%use_mo_coeff_b) THEN - CALL copy_dbcsr_to_fm(mos_kp(2, ispin)%mo_coeff_b, mos_kp(2, ispin)%mo_coeff) - END IF - CALL cp_fm_to_fm_submat_general(mos_kp(2, ispin)%mo_coeff, fm_mo_coeff_im, & - nsgf, nmo, 1, 1, 1, col_offset + 1, blacs_env) - END IF - ELSE - CALL cp_fm_to_fm_submat_general(fm_dummy, fm_mo_coeff, & - nsgf, nmo, 1, 1, 1, col_offset + 1, blacs_env) - IF (.NOT. use_real_wfn) THEN - CALL cp_fm_to_fm_submat_general(fm_dummy, fm_mo_coeff_im, & - nsgf, nmo, 1, 1, 1, col_offset + 1, blacs_env) - END IF - END IF - END DO - END DO - CALL get_kpoint_info(casino_kpoints, para_env_inter_kp=para_env_inter_kp) - CALL para_env_inter_kp%sum(mo_energy) - ELSE - CALL get_qs_env(qs_env, mos=mos) - DO ispin = 1, nspins - CALL get_mo_set(mos(ispin), nmo=nmo) - IF (nmo < ao_num) THEN - CPABORT("CASINO gwfn.data requires a complete MO set. Increase ADDED_MOS.") - END IF - nmo_spin(ispin) = nmo - mo_energy(1:ao_num, 1 + (ispin - 1)*nkp_mo) = mos(ispin)%eigenvalues(1:ao_num) - END DO - END IF - - IF (do_kpoints .AND. .NOT. use_real_wfn) THEN - ALLOCATE (agauge(3*natoms)) - DO iatom = 1, natoms - scoord(:) = MATMUL(cell%h_inv, particle_set(iatom)%r(1:3)) - agauge(3*(iatom - 1) + 1:3*iatom) = -NINT(scoord(:)) - END DO - END IF - - IF (ionode) THEN - IF (npseudo_atoms > 0) THEN - WRITE (output_unit, "((T2,A,I0,A))") "CASINO| Marked ", npseudo_atoms, & - " pseudopotential atoms in gwfn.data." - IF (ngth_pseudo > 0) THEN - WRITE (output_unit, "((T2,A))") & - "CASINO| GTH pseudopotentials require matching external CASINO *_pp.data files." - END IF - IF (.NOT. write_pseudos) THEN - WRITE (output_unit, "((T2,A))") & - "CASINO| WRITE_PSEUDOPOTENTIALS is disabled; provide CASINO *_pp.data files manually." - END IF - END IF - WRITE (output_unit, "((T2,A,A))") 'CASINO| Writing gwfn.data file ', TRIM(filename) - CALL open_file(file_name=filename, file_status="REPLACE", file_action="WRITE", & - file_form="FORMATTED", unit_number=iw) - CALL write_casino_header(iw, periodicity, nspins, e_nn, nel_tot, natoms, coord, & - atomic_number, valence_charge, cell, periodic, nkp_out, nreal_k, & - kvec, shell_num, ao_num, prim_num, shell_ang_mom, shell_type, & - prim_per_shell, first_shell, exponents, coefficients, shell_position) - END IF - - ALLOCATE (mos_sgf(nsgf, ao_num), mos_sgf_im(nsgf, ao_num)) - mos_sgf(:, :) = 0.0_dp - mos_sgf_im(:, :) = 0.0_dp - - IF (do_kpoints) THEN - DO ispin = 1, nspins - DO ikp_out = 1, nkp_out - ikp = kp_order(ikp_out) - col_offset = (ikp - 1)*nmo_spin(ispin) + (ispin - 1)*nmo_spin(1)*nkp - CALL cp_fm_get_submatrix(fm_mo_coeff, mos_sgf, 1, col_offset + 1, nsgf, ao_num) - IF (.NOT. use_real_wfn) THEN - CALL cp_fm_get_submatrix(fm_mo_coeff_im, mos_sgf_im, 1, col_offset + 1, nsgf, ao_num) - DO iao = 1, ao_num - iatom = ao_to_atom(iao) - kdotg = 2.0_dp*pi*DOT_PRODUCT(xkp(:, ikp), & - REAL(agauge(3*(iatom - 1) + 1:3*iatom), KIND=dp)) - cval = COS(kdotg) - sval = SIN(kdotg) - DO imo = 1, ao_num - CALL rotate_complex_pair(mos_sgf(cp2k_to_casino_ao(iao), imo), & - mos_sgf_im(cp2k_to_casino_ao(iao), imo), cval, sval) - END DO - END DO - ELSE - mos_sgf_im(:, :) = 0.0_dp - END IF - IF (ionode) THEN - CALL write_casino_orbitals(iw, mos_sgf, mos_sgf_im, cp2k_to_casino_ao, mo_scale, & - ao_num,.NOT. kp_real(ikp_out)) - END IF - END DO - END DO - ELSE - DO ispin = 1, nspins - IF (mos(ispin)%use_mo_coeff_b) THEN - CALL copy_dbcsr_to_fm(mos(ispin)%mo_coeff_b, mos(ispin)%mo_coeff) - END IF - CALL cp_fm_get_submatrix(mos(ispin)%mo_coeff, mos_sgf, 1, 1, nsgf, ao_num) - mos_sgf_im(:, :) = 0.0_dp - IF (ionode) THEN - CALL write_casino_orbitals(iw, mos_sgf, mos_sgf_im, cp2k_to_casino_ao, mo_scale, & - ao_num, .FALSE.) - END IF - END DO - END IF - - IF (ionode) THEN - WRITE (iw, *) - IF (periodic) THEN - WRITE (iw, '(A)') "EIGENVALUES" - WRITE (iw, '(A)') "-----------" - DO ikp_out = 1, nkp_out - ikp = kp_order(ikp_out) - DO ispin = 1, nspins - IF (nspins == 1) THEN - WRITE (iw, '(A,I6,3F14.8)') "k", ikp_out, kvec(:, ikp_out) - ELSE - WRITE (iw, '(A,I3,A,I6,3F14.8)') "spin", ispin, " k", ikp_out, kvec(:, ikp_out) - END IF - CALL write_real_vector(iw, mo_energy(1:ao_num, ikp + (ispin - 1)*nkp_mo)) - END DO - END DO - END IF - CALL close_file(unit_number=iw) - END IF - - DEALLOCATE (mos_sgf, mos_sgf_im) - IF (do_kpoints) THEN - CALL cp_fm_release(fm_mo_coeff) - IF (.NOT. use_real_wfn) CALL cp_fm_release(fm_mo_coeff_im) - END IF - IF (casino_kpoints_created) CALL kpoint_release(casino_kpoints) - IF (ALLOCATED(agauge)) DEALLOCATE (agauge) - DEALLOCATE (ao_to_atom, atomic_number, coefficients, coord, cp2k_to_casino_ao, exponents, & - first_shell, kp_order, kp_real, kvec, mo_energy, mo_scale, prim_per_shell, & - shell_ang_mom, shell_position, shell_type, valence_charge) - - CALL timestop(handle) - END SUBROUTINE write_casino - -! ************************************************************************************************** -!> \brief Write CASINO pseudopotential files for the semilocal ECP kinds. -!> \param kind_set the QS kinds -!> \param particle_set the particle set -!> \param natoms the number of atoms -!> \param gwfn_filename the gwfn.data filename -!> \param output_unit output unit for log messages -! ************************************************************************************************** - SUBROUTINE write_casino_sgp_pseudopotentials(kind_set, particle_set, natoms, gwfn_filename, output_unit) - TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), & - POINTER :: kind_set - TYPE(particle_type), DIMENSION(:), INTENT(IN), & - POINTER :: particle_set - INTEGER, INTENT(IN) :: natoms - CHARACTER(LEN=*), INTENT(IN) :: gwfn_filename - INTEGER, INTENT(IN) :: output_unit - - CHARACTER(LEN=2) :: element_symbol - INTEGER :: iatom, ikind, zatom - LOGICAL, ALLOCATABLE, DIMENSION(:) :: written - REAL(KIND=dp) :: zeff - TYPE(sgp_potential_type), POINTER :: sgp_potential - - NULLIFY (sgp_potential) - ALLOCATE (written(SIZE(kind_set))) - written(:) = .FALSE. - - DO iatom = 1, natoms - CALL get_atomic_kind(particle_set(iatom)%atomic_kind, element_symbol=element_symbol, & - kind_number=ikind, z=zatom) - IF (written(ikind)) CYCLE - - CALL get_qs_kind(kind_set(ikind), sgp_potential=sgp_potential, zeff=zeff) - IF (ASSOCIATED(sgp_potential)) THEN - IF (ABS(zeff) < 1.0E-8_dp) zeff = REAL(zatom, KIND=dp) - CALL write_casino_sgp_pseudopotential(sgp_potential, element_symbol, zatom, zeff, & - gwfn_filename, output_unit) - written(ikind) = .TRUE. - END IF - END DO - - DEALLOCATE (written) - END SUBROUTINE write_casino_sgp_pseudopotentials - -! ************************************************************************************************** -!> \brief Write a CASINO tabulated pseudopotential for a CP2K semilocal ECP. -!> \param sgp_potential the CP2K semilocal Gaussian potential -!> \param element_symbol the chemical symbol -!> \param zatom the nuclear charge -!> \param zeff the ECP valence charge -!> \param gwfn_filename the gwfn.data filename -!> \param output_unit output unit for log messages -! ************************************************************************************************** - SUBROUTINE write_casino_sgp_pseudopotential(sgp_potential, element_symbol, zatom, zeff, & - gwfn_filename, output_unit) - TYPE(sgp_potential_type), INTENT(IN), POINTER :: sgp_potential - CHARACTER(LEN=*), INTENT(IN) :: element_symbol - INTEGER, INTENT(IN) :: zatom - REAL(KIND=dp), INTENT(IN) :: zeff - CHARACTER(LEN=*), INTENT(IN) :: gwfn_filename - INTEGER, INTENT(IN) :: output_unit - - CHARACTER(LEN=default_path_length) :: pp_filename - INTEGER :: igrid, iw, l, local_l, ngrid, nloc, & - nsemiloc, sl_lmax - INTEGER, DIMENSION(0:10) :: npot - LOGICAL :: ecp_local, ecp_semi_local, has_nlcc - REAL(KIND=dp) :: agrid, bgrid, r, rmax, rv_local - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: rgrid - REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rpot - - CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, & - ecp_semi_local=ecp_semi_local, nloc=nloc, sl_lmax=sl_lmax, & - npot=npot, has_nlcc=has_nlcc) - IF (.NOT. ecp_local .OR. nloc == 0) THEN - WRITE (output_unit, "((T2,A,A,A))") "CASINO| Cannot write ", TRIM(element_symbol), & - "_pp.data: only CP2K semilocal ECP potentials are supported." - RETURN - END IF - - local_l = MERGE(sl_lmax + 1, 0, ecp_semi_local) - rmax = 100.0_dp - agrid = 70.0_dp*EXP(-5.0_dp*LOG(10.0_dp))/REAL(zatom, KIND=dp) - bgrid = 1.0_dp/70.0_dp - - ngrid = 0 - DO - r = agrid*(EXP(bgrid*REAL(ngrid, KIND=dp)) - 1.0_dp) - IF (r > rmax) EXIT - ngrid = ngrid + 1 - END DO - - ALLOCATE (rgrid(ngrid), rpot(0:local_l, ngrid)) - DO igrid = 1, ngrid - r = agrid*(EXP(bgrid*REAL(igrid - 1, KIND=dp)) - 1.0_dp) - rgrid(igrid) = r - rv_local = casino_sgp_r_times_v(nloc, sgp_potential%nrloc(1:nloc), & - sgp_potential%bloc(1:nloc), & - sgp_potential%aloc(1:nloc), r, zeff, .TRUE.) - DO l = 0, local_l - rpot(l, igrid) = rv_local - IF (l < local_l .AND. ecp_semi_local) THEN - nsemiloc = npot(l) - IF (nsemiloc > 0) THEN - rpot(l, igrid) = rpot(l, igrid) + & - casino_sgp_r_times_v(nsemiloc, sgp_potential%nrpot(1:nsemiloc, l), & - sgp_potential%bpot(1:nsemiloc, l), & - sgp_potential%apot(1:nsemiloc, l), r, zeff, .FALSE.) - END IF - END IF - END DO - END DO - rpot(:, :) = 2.0_dp*rpot(:, :) - - CALL casino_pp_filename(gwfn_filename, element_symbol, pp_filename) - CALL open_file(file_name=pp_filename, file_status="REPLACE", file_action="WRITE", & - file_form="FORMATTED", unit_number=iw) - WRITE (iw, '(A)') "CP2K ECP pseudopotential in real space" - WRITE (iw, '(A)') "Atomic number and pseudo-charge" - WRITE (iw, '(I6,1X,F18.10)') zatom, zeff - WRITE (iw, '(A)') "Energy units (rydberg/hartree/ev):" - WRITE (iw, '(A)') "rydberg" - WRITE (iw, '(A)') "Angular momentum of local component (0=s,1=p,2=d..)" - WRITE (iw, '(I6)') local_l - WRITE (iw, '(A)') "NLRULE override (1) VMC/DMC (2) config gen (0 ==> input/default value)" - WRITE (iw, '(2I6)') 0, 0 - WRITE (iw, '(A)') "Number of grid points" - WRITE (iw, '(I8)') ngrid - WRITE (iw, '(A)') "R(i) in atomic units" - DO igrid = 1, ngrid - WRITE (iw, '(ES20.12)') rgrid(igrid) - END DO - DO l = 0, local_l - WRITE (iw, '(A,I0,A)') "r*potential (L=", l, ") in Ry" - DO igrid = 1, ngrid - WRITE (iw, '(ES20.12)') rpot(l, igrid) - END DO - END DO - CALL close_file(unit_number=iw) - - WRITE (output_unit, "((T2,A,A))") "CASINO| Wrote pseudopotential file ", TRIM(pp_filename) - IF (has_nlcc) THEN - WRITE (output_unit, "((T2,A,A,A))") "CASINO| NLCC terms for ", TRIM(element_symbol), & - " are not represented in CASINO *_pp.data." - END IF - - DEALLOCATE (rgrid, rpot) - END SUBROUTINE write_casino_sgp_pseudopotential - -! ************************************************************************************************** -!> \brief Return r times a CP2K semilocal Gaussian ECP channel in Hartree. -!> \param nterm the number of Gaussian terms -!> \param nr the CP2K r**(n-2) exponents -!> \param gaussian_exponent the Gaussian exponents -!> \param coefficient the Gaussian coefficients -!> \param r the radial grid point -!> \param zeff the ECP valence charge -!> \param local_channel true for the local Coulomb-tailed channel -!> \return r times the potential value -! ************************************************************************************************** - FUNCTION casino_sgp_r_times_v(nterm, nr, gaussian_exponent, coefficient, r, zeff, local_channel) RESULT(r_times_v) - INTEGER, INTENT(IN) :: nterm - INTEGER, DIMENSION(:), INTENT(IN) :: nr - REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: gaussian_exponent, coefficient - REAL(KIND=dp), INTENT(IN) :: r, zeff - LOGICAL, INTENT(IN) :: local_channel - REAL(KIND=dp) :: r_times_v - - INTEGER :: iterm - - IF (r == 0.0_dp) THEN - r_times_v = 0.0_dp - RETURN - END IF - - r_times_v = 0.0_dp - IF (local_channel) r_times_v = -zeff - DO iterm = 1, nterm - CPASSERT(nr(iterm) >= 1) - r_times_v = r_times_v + coefficient(iterm)*r**(nr(iterm) - 1)* & - EXP(-gaussian_exponent(iterm)*r*r) - END DO - END FUNCTION casino_sgp_r_times_v - -! ************************************************************************************************** -!> \brief Build the CASINO pseudopotential filename next to gwfn.data. -!> \param gwfn_filename the gwfn.data filename -!> \param element_symbol the chemical symbol -!> \param pp_filename the CASINO pseudopotential filename -! ************************************************************************************************** - SUBROUTINE casino_pp_filename(gwfn_filename, element_symbol, pp_filename) - CHARACTER(LEN=*), INTENT(IN) :: gwfn_filename, element_symbol - CHARACTER(LEN=*), INTENT(OUT) :: pp_filename - - CHARACTER(LEN=2) :: symbol - INTEGER :: slash - - symbol = ADJUSTL(element_symbol) - CALL lowercase(symbol) - slash = INDEX(TRIM(gwfn_filename), "/", BACK=.TRUE.) - IF (slash > 0) THEN - pp_filename = gwfn_filename(1:slash)//TRIM(symbol)//"_pp.data" - ELSE - pp_filename = TRIM(symbol)//"_pp.data" - END IF - END SUBROUTINE casino_pp_filename - -! ************************************************************************************************** -!> \brief Prepare the k-point object used for CASINO export. -!> \param qs_env the QS environment -!> \param casino_section the CASINO print section -!> \param do_kpoints true when the SCF used k-points -!> \param kpoints_scf the converged SCF k-point object -!> \param kpoints_out the k-point object to write -!> \param created true if kpoints_out must be released by the caller -! ************************************************************************************************** - SUBROUTINE prepare_casino_kpoint_grid(qs_env, casino_section, do_kpoints, kpoints_scf, & - kpoints_out, created) - TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env - TYPE(section_vals_type), INTENT(IN), POINTER :: casino_section - LOGICAL, INTENT(IN) :: do_kpoints - TYPE(kpoint_type), POINTER :: kpoints_scf, kpoints_out - LOGICAL, INTENT(OUT) :: created - - CHARACTER(LEN=*), PARAMETER :: routineN = 'prepare_casino_kpoint_grid' - - CHARACTER(LEN=default_string_length) :: kp_scheme, reuse_reason - INTEGER :: aligned_blocks, aligned_max_size, & - handle, nfull, output_unit - INTEGER, DIMENSION(3) :: nkp_grid - INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index - LOGICAL :: diis_step, full_grid, full_kpoint_grid, & - gamma_centered, reuse_scf_mos, & - reused_scf_mos, symmetry - REAL(KIND=dp) :: aligned_min_svalue, eps_geo, wsum - REAL(KIND=dp), DIMENSION(3) :: kp_shift - REAL(KIND=dp), DIMENSION(:), POINTER :: wkp_source - REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp_source - TYPE(cell_type), POINTER :: cell - TYPE(cp_blacs_env_type), POINTER :: blacs_env - TYPE(cp_logger_type), POINTER :: logger - TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s - TYPE(dft_control_type), POINTER :: dft_control - TYPE(mo_set_type), DIMENSION(:), POINTER :: mos - TYPE(mp_para_env_type), POINTER :: para_env - TYPE(neighbor_list_set_p_type), DIMENSION(:), & - POINTER :: sab_nl - TYPE(particle_type), DIMENSION(:), POINTER :: particle_set - TYPE(qs_scf_env_type), POINTER :: scf_env - TYPE(scf_control_type), POINTER :: scf_control - - CALL timeset(routineN, handle) - - created = .FALSE. - kpoints_out => kpoints_scf - NULLIFY (blacs_env, cell, cell_to_index, dft_control, logger, matrix_ks, matrix_s, mos, & - para_env, particle_set, sab_nl, scf_control, scf_env, wkp_source, xkp_source) - - IF (.NOT. do_kpoints) THEN - CALL timestop(handle) - RETURN - END IF - CPASSERT(ASSOCIATED(kpoints_scf)) - - CALL get_kpoint_info(kpoints_scf, kp_scheme=kp_scheme, symmetry=symmetry, & - full_grid=full_grid, nkp_grid=nkp_grid, kp_shift=kp_shift, & - gamma_centered=gamma_centered, eps_geo=eps_geo) - IF (.NOT. symmetry .OR. full_grid) THEN - CALL timestop(handle) - RETURN - END IF - - CALL section_vals_val_get(casino_section, "FULL_KPOINT_GRID", l_val=full_kpoint_grid) - IF (.NOT. full_kpoint_grid) THEN - CPABORT("CASINO export requires a full k-point grid. Use PRINT%CASINO%FULL_KPOINT_GRID.") - END IF - - SELECT CASE (TRIM(kp_scheme)) - CASE ("MONKHORST-PACK", "MACDONALD", "GENERAL") - ! supported below - CASE DEFAULT - CPABORT("CASINO%FULL_KPOINT_GRID supports only MONKHORST-PACK, MACDONALD, and GENERAL k-points.") - END SELECT - - logger => cp_get_default_logger() - output_unit = cp_logger_get_default_io_unit(logger) - CALL section_vals_val_get(casino_section, "REUSE_SCF_MOS", l_val=reuse_scf_mos) - CALL get_qs_env(qs_env, para_env=para_env, blacs_env=blacs_env, cell=cell, & - particle_set=particle_set, mos=mos, dft_control=dft_control, & - sab_orb=sab_nl, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, & - scf_env=scf_env, scf_control=scf_control) - CPASSERT(ASSOCIATED(para_env)) - CPASSERT(ASSOCIATED(blacs_env)) - CPASSERT(ASSOCIATED(cell)) - CPASSERT(ASSOCIATED(particle_set)) - CPASSERT(ASSOCIATED(mos)) - CPASSERT(ASSOCIATED(dft_control)) - CPASSERT(ASSOCIATED(sab_nl)) - CPASSERT(ASSOCIATED(matrix_ks)) - CPASSERT(ASSOCIATED(matrix_s)) - CPASSERT(ASSOCIATED(scf_env)) - CPASSERT(ASSOCIATED(scf_control)) - - NULLIFY (kpoints_out) - CALL kpoint_create(kpoints_out) - kpoints_out%kp_scheme = kp_scheme - kpoints_out%symmetry = .FALSE. - kpoints_out%full_grid = .TRUE. - kpoints_out%verbose = .FALSE. - kpoints_out%use_real_wfn = .FALSE. - kpoints_out%eps_geo = eps_geo - kpoints_out%parallel_group_size = para_env%num_pe - - SELECT CASE (TRIM(kp_scheme)) - CASE ("MONKHORST-PACK", "MACDONALD") - kpoints_out%nkp_grid(1:3) = nkp_grid(1:3) - kpoints_out%kp_shift(1:3) = kp_shift(1:3) - kpoints_out%gamma_centered = gamma_centered - CALL kpoint_initialize(kpoints_out, particle_set, cell) - CASE ("GENERAL") - IF (.NOT. ASSOCIATED(kpoints_scf%xkp_input) .OR. & - .NOT. ASSOCIATED(kpoints_scf%wkp_input)) THEN - CPABORT("CASINO%FULL_KPOINT_GRID cannot recover the unreduced GENERAL k-point set.") - END IF - xkp_source => kpoints_scf%xkp_input - wkp_source => kpoints_scf%wkp_input - nfull = SIZE(wkp_source) - wsum = SUM(wkp_source) - IF (wsum <= 0.0_dp) CPABORT("CASINO%FULL_KPOINT_GRID found invalid GENERAL k-point weights.") - kpoints_out%nkp = nfull - ALLOCATE (kpoints_out%xkp(3, nfull), kpoints_out%wkp(nfull)) - kpoints_out%xkp(1:3, 1:nfull) = xkp_source(1:3, 1:nfull) - kpoints_out%wkp(1:nfull) = wkp_source(1:nfull)/wsum - END SELECT - - CALL kpoint_env_initialize(kpoints_out, para_env, blacs_env) - CALL kpoint_initialize_mos(kpoints_out, mos) - CALL kpoint_initialize_mo_set(kpoints_out) - CALL kpoint_init_cell_index(kpoints_out, sab_nl, para_env, dft_control%nimages) - - reused_scf_mos = .FALSE. - reuse_reason = "" - aligned_blocks = 0 - aligned_max_size = 0 - aligned_min_svalue = 0.0_dp - diis_step = .FALSE. - IF (reuse_scf_mos) THEN - CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints_scf, scf_env, scf_control, .FALSE., & - diis_step) - CALL get_kpoint_info(kpoints_out, cell_to_index=cell_to_index) - CALL prepare_wannier90_scf_mos(kpoints_out, kpoints_scf, matrix_s, matrix_ks, & - cell_to_index, sab_nl, para_env, reused_scf_mos, & - reuse_reason, aligned_blocks, aligned_max_size, & - aligned_min_svalue) - END IF - IF (reused_scf_mos) THEN - IF (output_unit > 0) THEN - WRITE (output_unit, '(T2,A)') & - "CASINO| Reused SCF MO coefficients for the full k-point grid." - IF (aligned_blocks > 0) THEN - WRITE (output_unit, '(T2,A,I0,A,I0,A,ES10.3)') & - "CASINO| Ritz-stabilized ", aligned_blocks, & - " degenerate SCF MO subspace(s); largest block has ", aligned_max_size, & - " band(s), min metric eigenvalue ", aligned_min_svalue - END IF - END IF - ELSE - IF (output_unit > 0) THEN - IF (reuse_scf_mos) THEN - WRITE (output_unit, '(T2,A,A)') & - "CASINO| Could not reuse SCF MOs: ", TRIM(reuse_reason) - END IF - WRITE (output_unit, '(T2,A)') & - "CASINO| Diagonalizing the full k-point grid for export." - END IF - diis_step = .FALSE. - CALL do_general_diag_kp(matrix_ks, matrix_s, kpoints_out, scf_env, scf_control, .FALSE., & - diis_step) - END IF - created = .TRUE. - - CALL timestop(handle) - END SUBROUTINE prepare_casino_kpoint_grid - -! ************************************************************************************************** -!> \brief Build the CASINO k-point order with all real k-points first. -!> \param cell ... -!> \param periodic ... -!> \param do_kpoints ... -!> \param nkp_total ... -!> \param xkp ... -!> \param eps_kpoint_real ... -!> \param kp_order ... -!> \param kp_real ... -!> \param nkp_out ... -!> \param nreal_k ... -!> \param kvec ... -! ************************************************************************************************** - SUBROUTINE build_kpoint_order(cell, periodic, do_kpoints, nkp_total, xkp, eps_kpoint_real, & - kp_order, kp_real, nkp_out, nreal_k, kvec) - TYPE(cell_type), INTENT(IN), POINTER :: cell - LOGICAL, INTENT(IN) :: periodic, do_kpoints - INTEGER, INTENT(IN) :: nkp_total - REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), & - OPTIONAL, POINTER :: xkp - REAL(KIND=dp), INTENT(IN) :: eps_kpoint_real - INTEGER, DIMENSION(:), INTENT(OUT) :: kp_order - LOGICAL, DIMENSION(:), INTENT(OUT) :: kp_real - INTEGER, INTENT(OUT) :: nkp_out, nreal_k - REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: kvec - - INTEGER :: ikp, jkp, ncomplex_k - INTEGER, DIMENSION(nkp_total) :: complex_order, real_order - LOGICAL, DIMENSION(nkp_total) :: used - - IF (.NOT. periodic) THEN - kp_order(1) = 1 - kp_real(1) = .TRUE. - nkp_out = 1 - nreal_k = 1 - kvec(:, 1) = 0.0_dp - RETURN - END IF - - IF (.NOT. do_kpoints) THEN - kp_order(1) = 1 - kp_real(1) = .TRUE. - nkp_out = 1 - nreal_k = 1 - kvec(:, 1) = 0.0_dp - RETURN - END IF - - used(:) = .FALSE. - nreal_k = 0 - ncomplex_k = 0 - - DO ikp = 1, nkp_total - IF (is_real_kpoint(cell, xkp(:, ikp), eps_kpoint_real)) THEN - used(ikp) = .TRUE. - nreal_k = nreal_k + 1 - real_order(nreal_k) = ikp - END IF - END DO - - DO ikp = 1, nkp_total - IF (.NOT. used(ikp)) THEN - used(ikp) = .TRUE. - ncomplex_k = ncomplex_k + 1 - complex_order(ncomplex_k) = ikp - DO jkp = ikp + 1, nkp_total - IF (.NOT. used(jkp)) THEN - IF (is_conjugate_kpoint(cell, xkp(:, ikp), xkp(:, jkp), eps_kpoint_real)) THEN - used(jkp) = .TRUE. - EXIT - END IF - END IF - END DO - END IF - END DO - - nkp_out = nreal_k + ncomplex_k - DO ikp = 1, nreal_k - kp_order(ikp) = real_order(ikp) - kp_real(ikp) = .TRUE. - kvec(:, ikp) = 2.0_dp*pi*MATMUL(TRANSPOSE(cell%h_inv), xkp(:, real_order(ikp))) - END DO - DO ikp = 1, ncomplex_k - jkp = nreal_k + ikp - kp_order(jkp) = complex_order(ikp) - kp_real(jkp) = .FALSE. - kvec(:, jkp) = 2.0_dp*pi*MATMUL(TRANSPOSE(cell%h_inv), xkp(:, complex_order(ikp))) - END DO - END SUBROUTINE build_kpoint_order - -! ************************************************************************************************** -!> \brief Returns true for conjugate k-points modulo reciprocal lattice vectors. -!> \param cell ... -!> \param xk1 ... -!> \param xk2 ... -!> \param eps_kpoint_real ... -!> \return ... -! ************************************************************************************************** - FUNCTION is_conjugate_kpoint(cell, xk1, xk2, eps_kpoint_real) RESULT(is_conjugate) - TYPE(cell_type), INTENT(IN), POINTER :: cell - REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: xk1, xk2 - REAL(KIND=dp), INTENT(IN) :: eps_kpoint_real - LOGICAL :: is_conjugate - - INTEGER :: idir - REAL(KIND=dp) :: reduced - - is_conjugate = .TRUE. - DO idir = 1, 3 - IF (cell%perd(idir) /= 0) THEN - reduced = xk1(idir) + xk2(idir) - reduced = reduced - REAL(NINT(reduced), KIND=dp) - IF (ABS(reduced) > eps_kpoint_real) THEN - is_conjugate = .FALSE. - EXIT - END IF - END IF - END DO - END FUNCTION is_conjugate_kpoint - -! ************************************************************************************************** -!> \brief Returns true for Gamma/BZ-edge k-points where real Bloch orbitals can be used. -!> \param cell ... -!> \param xk ... -!> \param eps_kpoint_real ... -!> \return ... -! ************************************************************************************************** - FUNCTION is_real_kpoint(cell, xk, eps_kpoint_real) RESULT(is_real) - TYPE(cell_type), INTENT(IN), POINTER :: cell - REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: xk - REAL(KIND=dp), INTENT(IN) :: eps_kpoint_real - LOGICAL :: is_real - - INTEGER :: idir - REAL(KIND=dp) :: reduced - - is_real = .TRUE. - DO idir = 1, 3 - IF (cell%perd(idir) /= 0) THEN - reduced = xk(idir) - REAL(NINT(xk(idir)), KIND=dp) - IF (ABS(reduced) > eps_kpoint_real .AND. & - ABS(ABS(reduced) - 0.5_dp) > eps_kpoint_real) is_real = .FALSE. - END IF - END DO - END FUNCTION is_real_kpoint - -! ************************************************************************************************** -!> \brief Write all non-orbital CASINO gwfn.data sections. -!> \param iw ... -!> \param periodicity ... -!> \param nspins ... -!> \param e_nn ... -!> \param nel_tot ... -!> \param natoms ... -!> \param coord ... -!> \param atomic_number ... -!> \param valence_charge ... -!> \param cell ... -!> \param periodic ... -!> \param nkp ... -!> \param nreal_k ... -!> \param kvec ... -!> \param shell_num ... -!> \param ao_num ... -!> \param prim_num ... -!> \param shell_ang_mom ... -!> \param shell_type ... -!> \param prim_per_shell ... -!> \param first_shell ... -!> \param exponents ... -!> \param coefficients ... -!> \param shell_position ... -! ************************************************************************************************** - SUBROUTINE write_casino_header(iw, periodicity, nspins, e_nn, nel_tot, natoms, coord, & - atomic_number, valence_charge, cell, periodic, nkp, nreal_k, kvec, & - shell_num, ao_num, prim_num, shell_ang_mom, shell_type, prim_per_shell, & - first_shell, exponents, coefficients, shell_position) - INTEGER, INTENT(IN) :: iw, periodicity, nspins - REAL(KIND=dp), INTENT(IN) :: e_nn - INTEGER, INTENT(IN) :: nel_tot, natoms - REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: coord - INTEGER, DIMENSION(:), INTENT(IN) :: atomic_number - REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: valence_charge - TYPE(cell_type), INTENT(IN), POINTER :: cell - LOGICAL, INTENT(IN) :: periodic - INTEGER, INTENT(IN) :: nkp, nreal_k - REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: kvec - INTEGER, INTENT(IN) :: shell_num, ao_num, prim_num - INTEGER, DIMENSION(:), INTENT(IN) :: shell_ang_mom, shell_type, & - prim_per_shell, first_shell - REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: exponents, coefficients - REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: shell_position - - INTEGER :: highest_ang_mom, i - - highest_ang_mom = MAXVAL(shell_ang_mom) + 1 - - WRITE (iw, '(A)') "CP2K CASINO gwfn.data" - WRITE (iw, *) - WRITE (iw, '(A)') "BASIC INFO" - WRITE (iw, '(A)') "----------" - WRITE (iw, '(A)') "Generated by:" - WRITE (iw, '(1X,A)') TRIM(cp2k_version) - WRITE (iw, '(A)') "Method:" - WRITE (iw, '(A)') " DFT" - WRITE (iw, '(A)') "DFT functional:" - WRITE (iw, '(A)') " CP2K" - WRITE (iw, '(A)') "Periodicity:" - WRITE (iw, '(1X,I0)') periodicity - WRITE (iw, '(A)') "Spin unrestricted:" - WRITE (iw, '(1X,A)') MERGE(".true. ", ".false.", nspins > 1) - WRITE (iw, '(A)') "Nuclear repulsion energy (au/atom):" - WRITE (iw, '(1PE20.13)') e_nn - WRITE (iw, '(A)') "Number of electrons per primitive cell" - WRITE (iw, '(1X,I0)') nel_tot - WRITE (iw, *) - - WRITE (iw, '(A)') "GEOMETRY" - WRITE (iw, '(A)') "--------" - WRITE (iw, '(A)') "Number of atoms" - WRITE (iw, '(1X,I0)') natoms - WRITE (iw, '(A)') "Atomic positions (au)" - DO i = 1, natoms - WRITE (iw, '(3(1PE20.13))') coord(:, i) - END DO - WRITE (iw, '(A)') "Atomic numbers for each atom" - CALL write_integer_vector(iw, atomic_number) - WRITE (iw, '(A)') "Valence charges for each atom" - CALL write_real_vector(iw, valence_charge) - IF (.NOT. periodic) WRITE (iw, *) - IF (periodic) THEN - WRITE (iw, '(A)') "Primitive lattice vectors (au)" - DO i = 1, 3 - WRITE (iw, '(3(1PE20.13))') cell%hmat(:, i) - END DO - WRITE (iw, *) - - WRITE (iw, '(A)') "K SPACE NET" - WRITE (iw, '(A)') "-----------" - WRITE (iw, '(A)') "Number of k points" - WRITE (iw, '(1X,I0)') nkp - WRITE (iw, '(A)') "Number of 'real' k points on BZ edge" - WRITE (iw, '(1X,I0)') nreal_k - WRITE (iw, '(A)') "k point coordinates (au)" - DO i = 1, nkp - WRITE (iw, '(3(1PE20.13))') kvec(:, i) - END DO - WRITE (iw, *) - END IF - - WRITE (iw, '(A)') "BASIS SET" - WRITE (iw, '(A)') "---------" - WRITE (iw, '(A)') "Number of Gaussian centres" - WRITE (iw, '(1X,I0)') natoms - WRITE (iw, '(A)') "Number of shells per primitive cell" - WRITE (iw, '(1X,I0)') shell_num - WRITE (iw, '(A)') "Number of basis functions ('AO') per primitive cell" - WRITE (iw, '(1X,I0)') ao_num - WRITE (iw, '(A)') "Number of Gaussian primitives per primitive cell" - WRITE (iw, '(1X,I0)') prim_num - WRITE (iw, '(A)') "Highest shell angular momentum (s/p/d/f/g... 1/2/3/4/5...)" - WRITE (iw, '(1X,I0)') highest_ang_mom - WRITE (iw, '(A)') "Code for shell types (s/sp/p/d/f... 1/2/3/4/5...)" - CALL write_integer_vector(iw, shell_type) - WRITE (iw, '(A)') "Number of primitive Gaussians in each shell" - CALL write_integer_vector(iw, prim_per_shell) - WRITE (iw, '(A)') "Sequence number of first shell on each centre" - CALL write_integer_vector(iw, first_shell) - WRITE (iw, '(A)') "Exponents of Gaussian primitives" - CALL write_real_vector(iw, exponents) - WRITE (iw, '(A)') "Correctly normalised contraction coefficients" - CALL write_real_vector(iw, coefficients) - WRITE (iw, '(A)') "Position of each shell (au)" - DO i = 1, shell_num - WRITE (iw, '(3(1PE20.13))') shell_position(:, i) - END DO - WRITE (iw, *) - - WRITE (iw, '(A)') "MULTIDETERMINANT INFORMATION" - WRITE (iw, '(A)') "----------------------------" - WRITE (iw, '(A)') "GS" - WRITE (iw, *) - WRITE (iw, '(A)') "ORBITAL COEFFICIENTS" - WRITE (iw, '(A)') "---------------------------" - END SUBROUTINE write_casino_header - -! ************************************************************************************************** -!> \brief Write one CASINO MO block for a spin/k-point. -!> \param iw ... -!> \param mos_sgf ... -!> \param mos_sgf_im ... -!> \param cp2k_to_casino_ao ... -!> \param mo_scale ... -!> \param ao_num ... -!> \param complex_orbitals ... -! ************************************************************************************************** - SUBROUTINE write_casino_orbitals(iw, mos_sgf, mos_sgf_im, cp2k_to_casino_ao, mo_scale, ao_num, & - complex_orbitals) - INTEGER, INTENT(IN) :: iw - REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: mos_sgf, mos_sgf_im - INTEGER, DIMENSION(:), INTENT(IN) :: cp2k_to_casino_ao - REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: mo_scale - INTEGER, INTENT(IN) :: ao_num - LOGICAL, INTENT(IN) :: complex_orbitals - - INTEGER :: iao, imo, nbuffer - REAL(KIND=dp), DIMENSION(4) :: buffer - - nbuffer = 0 - buffer(:) = 0.0_dp - DO imo = 1, ao_num - DO iao = 1, ao_num - CALL push_real(iw, buffer, nbuffer, mo_scale(iao)*mos_sgf(cp2k_to_casino_ao(iao), imo)) - IF (complex_orbitals) THEN - CALL push_real(iw, buffer, nbuffer, mo_scale(iao)*mos_sgf_im(cp2k_to_casino_ao(iao), imo)) - END IF - END DO - END DO - IF (nbuffer > 0) WRITE (iw, '(4(1PE20.13))') buffer(1:nbuffer) - END SUBROUTINE write_casino_orbitals - -! ************************************************************************************************** -!> \brief Append one real number to a four-column output buffer. -!> \param iw ... -!> \param buffer ... -!> \param nbuffer ... -!> \param value ... -! ************************************************************************************************** - SUBROUTINE push_real(iw, buffer, nbuffer, value) - INTEGER, INTENT(IN) :: iw - REAL(KIND=dp), DIMENSION(4), INTENT(INOUT) :: buffer - INTEGER, INTENT(INOUT) :: nbuffer - REAL(KIND=dp), INTENT(IN) :: value - - nbuffer = nbuffer + 1 - buffer(nbuffer) = value - IF (nbuffer == SIZE(buffer)) THEN - WRITE (iw, '(4(1PE20.13))') buffer - nbuffer = 0 - END IF - END SUBROUTINE push_real - -! ************************************************************************************************** -!> \brief Write an integer vector in CASINO-friendly fixed-width columns. -!> \param iw ... -!> \param values ... -! ************************************************************************************************** - SUBROUTINE write_integer_vector(iw, values) - INTEGER, INTENT(IN) :: iw - INTEGER, DIMENSION(:), INTENT(IN) :: values - - INTEGER :: i, ilast - - DO i = 1, SIZE(values), 8 - ilast = MIN(i + 7, SIZE(values)) - WRITE (iw, '(8I10)') values(i:ilast) - END DO - END SUBROUTINE write_integer_vector - -! ************************************************************************************************** -!> \brief Write a real vector in CASINO-friendly fixed-width columns. -!> \param iw ... -!> \param values ... -! ************************************************************************************************** - SUBROUTINE write_real_vector(iw, values) - INTEGER, INTENT(IN) :: iw - REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: values - - INTEGER :: i, ilast - - DO i = 1, SIZE(values), 4 - ilast = MIN(i + 3, SIZE(values)) - WRITE (iw, '(4(1PE20.13))') values(i:ilast) - END DO - END SUBROUTINE write_real_vector - -! ************************************************************************************************** -!> \brief Rotate a complex value by exp(-i*k.g) using the TREXIO gauge convention. -!> \param re ... -!> \param im ... -!> \param cval ... -!> \param sval ... -! ************************************************************************************************** - SUBROUTINE rotate_complex_pair(re, im, cval, sval) - REAL(KIND=dp), INTENT(INOUT) :: re, im - REAL(KIND=dp), INTENT(IN) :: cval, sval - - REAL(KIND=dp) :: im_old, re_old - - re_old = re - im_old = im - re = cval*re_old + sval*im_old - im = -sval*re_old + cval*im_old - END SUBROUTINE rotate_complex_pair - -! ************************************************************************************************** -!> \brief Convert CP2K normalized primitive data to CASINO contraction coefficients. -!> \param l ... -!> \param nprim ... -!> \param zetas ... -!> \param gcc ... -!> \param exponents ... -!> \param coefficients ... -! ************************************************************************************************** - SUBROUTINE casino_shell_coefficients(l, nprim, zetas, gcc, exponents, coefficients) - INTEGER, INTENT(IN) :: l, nprim - REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zetas, gcc - REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: exponents, coefficients - - INTEGER :: i - REAL(KIND=dp) :: contraction_norm, expzet, prefac, & - prim_cart_fac - REAL(KIND=dp), DIMENSION(nprim) :: raw_coeff - - expzet = 0.25_dp*REAL(2*l + 3, KIND=dp) - prefac = 2.0_dp**l*(2.0_dp/pi)**0.75_dp - DO i = 1, nprim - prim_cart_fac = prefac*zetas(i)**expzet - raw_coeff(i) = gcc(i)/prim_cart_fac - END DO - contraction_norm = casino_contraction_norm(l, nprim, zetas, raw_coeff) - DO i = 1, nprim - exponents(i) = zetas(i) - coefficients(i) = raw_coeff(i)*contraction_norm*casino_primitive_norm(l, zetas(i)) - END DO - END SUBROUTINE casino_shell_coefficients - -! ************************************************************************************************** -!> \brief Whole-contraction normalization used by CASINO's molden2qmc converter. -!> \param l ... -!> \param nprim ... -!> \param zetas ... -!> \param raw_coeff ... -!> \return ... -! ************************************************************************************************** - FUNCTION casino_contraction_norm(l, nprim, zetas, raw_coeff) RESULT(norm) - INTEGER, INTENT(IN) :: l, nprim - REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zetas, raw_coeff - REAL(KIND=dp) :: norm - - INTEGER :: i, j - REAL(KIND=dp) :: overlap - - overlap = 0.0_dp - DO i = 1, nprim - DO j = 1, nprim - overlap = overlap + raw_coeff(i)*raw_coeff(j)* & - (2.0_dp*SQRT(zetas(i)*zetas(j))/(zetas(i) + zetas(j)))**(l + 1.5_dp) - END DO - END DO - norm = 1.0_dp/SQRT(overlap) - END FUNCTION casino_contraction_norm - -! ************************************************************************************************** -!> \brief Primitive m-independent normalization used by CASINO's Gaussian evaluator. -!> \param l ... -!> \param alpha ... -!> \return ... -! ************************************************************************************************** - FUNCTION casino_primitive_norm(l, alpha) RESULT(norm) - INTEGER, INTENT(IN) :: l - REAL(KIND=dp), INTENT(IN) :: alpha - REAL(KIND=dp) :: norm - - norm = SQRT(2.0_dp**(l + 1.5_dp)*alpha**(l + 1.5_dp))/pi**0.75_dp - IF (l > 0) norm = norm*SQRT(2.0_dp**l/odd_double_factorial(2*l - 1)) - END FUNCTION casino_primitive_norm - -! ************************************************************************************************** -!> \brief CASINO shell type code. -!> \param l ... -!> \return ... -! ************************************************************************************************** - FUNCTION casino_shell_type(l) RESULT(shell_type) - INTEGER, INTENT(IN) :: l - INTEGER :: shell_type - - IF (l == 0) THEN - shell_type = 1 - ELSE - shell_type = l + 2 - END IF - END FUNCTION casino_shell_type - -! ************************************************************************************************** -!> \brief CP2K AO index for a CASINO/MOLDEN ordered harmonic shell. -!> \param l ... -!> \param k ... -!> \return ... -! ************************************************************************************************** - FUNCTION casino_cp2k_index(l, k) RESULT(idx) - INTEGER, INTENT(IN) :: l, k - INTEGER :: idx - - INTEGER, DIMENSION(9, 0:max_casino_l), PARAMETER :: map = RESHAPE([1, 0, 0, 0, 0, 0, 0, 0, 0 & - , 3, 1, 2, 0, 0, 0, 0, 0, 0, 3, 4, 2, 5, 1, 0, 0, 0, 0, 4, 5, 3, 6, 2, 7, 1, 0, 0, 5, 6, 4& - , 7, 3, 8, 2, 9, 1], [9, max_casino_l + 1]) - - idx = map(k, l) - END FUNCTION casino_cp2k_index - -! ************************************************************************************************** -!> \brief Scale factors converting MOLDEN harmonic MO coefficients to CASINO conventions. -!> \param l ... -!> \param k ... -!> \return ... -! ************************************************************************************************** - FUNCTION casino_mo_scale(l, k) RESULT(scale) - INTEGER, INTENT(IN) :: l, k - REAL(KIND=dp) :: scale - - REAL(KIND=dp), DIMENSION(5), PARAMETER :: d_factor = [0.5_dp, 3.0_dp, 3.0_dp, 3.0_dp, 6.0_dp] - - INTEGER :: m - - IF (l <= 1) THEN - scale = 1.0_dp - ELSE - m = casino_m_quantum_number(k) - scale = casino_m_dependent_factor(l, m) - IF (l == 2) scale = scale*d_factor(k) - END IF - END FUNCTION casino_mo_scale - -! ************************************************************************************************** -!> \brief m sequence in CASINO/MOLDEN harmonic order: 0,+1,-1,+2,-2,... -!> \param k ... -!> \return ... -! ************************************************************************************************** - FUNCTION casino_m_quantum_number(k) RESULT(m) - INTEGER, INTENT(IN) :: k - INTEGER :: m - - IF (k == 1) THEN - m = 0 - ELSE IF (MOD(k, 2) == 0) THEN - m = k/2 - ELSE - m = -(k/2) - END IF - END FUNCTION casino_m_quantum_number - -! ************************************************************************************************** -!> \brief CASINO m-dependent normalization factor. -!> \param l ... -!> \param m ... -!> \return ... -! ************************************************************************************************** - FUNCTION casino_m_dependent_factor(l, m) RESULT(factor) - INTEGER, INTENT(IN) :: l, m - REAL(KIND=dp) :: factor - - INTEGER :: am - REAL(KIND=dp) :: prefactor - - am = ABS(m) - prefactor = MERGE(1.0_dp, 2.0_dp, am == 0) - factor = SQRT(prefactor*factorial(l - am)/factorial(l + am)) - END FUNCTION casino_m_dependent_factor - -! ************************************************************************************************** -!> \brief Real factorial for small non-negative integers. -!> \param n ... -!> \return ... -! ************************************************************************************************** - FUNCTION factorial(n) RESULT(value) - INTEGER, INTENT(IN) :: n - REAL(KIND=dp) :: value - - INTEGER :: i - - value = 1.0_dp - DO i = 2, n - value = value*REAL(i, KIND=dp) - END DO - END FUNCTION factorial - -! ************************************************************************************************** -!> \brief Odd double factorial. -!> \param n ... -!> \return ... -! ************************************************************************************************** - FUNCTION odd_double_factorial(n) RESULT(value) - INTEGER, INTENT(IN) :: n - REAL(KIND=dp) :: value - - INTEGER :: i - - value = 1.0_dp - DO i = MAX(1, n), 1, -2 - value = value*REAL(i, KIND=dp) - END DO - END FUNCTION odd_double_factorial - -! ************************************************************************************************** -!> \brief Computes the nuclear repulsion energy of a molecular system. -!> \param particle_set ... -!> \param kind_set ... -!> \param e_nn ... -! ************************************************************************************************** - SUBROUTINE nuclear_repulsion_energy(particle_set, kind_set, e_nn) - TYPE(particle_type), DIMENSION(:), INTENT(IN), & - POINTER :: particle_set - TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), & - POINTER :: kind_set - REAL(KIND=dp), INTENT(OUT) :: e_nn - - INTEGER :: i, ikind, j, jkind, natoms - REAL(KIND=dp) :: r_ij, zeff_i, zeff_j - - natoms = SIZE(particle_set) - e_nn = 0.0_dp - DO i = 1, natoms - CALL get_atomic_kind(particle_set(i)%atomic_kind, kind_number=ikind) - CALL get_qs_kind(kind_set(ikind), zeff=zeff_i) - DO j = i + 1, natoms - r_ij = NORM2(particle_set(i)%r - particle_set(j)%r) - CALL get_atomic_kind(particle_set(j)%atomic_kind, kind_number=jkind) - CALL get_qs_kind(kind_set(jkind), zeff=zeff_j) - e_nn = e_nn + zeff_i*zeff_j/r_ij - END DO - END DO - END SUBROUTINE nuclear_repulsion_energy - -! ************************************************************************************************** -!> \brief Computes the CASINO-compatible 3D periodic nuclear repulsion energy. -!> \param cell ... -!> \param periodicity ... -!> \param coord ... -!> \param charge ... -!> \param e_nn ... -! ************************************************************************************************** - SUBROUTINE periodic_nuclear_repulsion_energy(cell, periodicity, coord, charge, e_nn) - TYPE(cell_type), INTENT(IN), POINTER :: cell - INTEGER, INTENT(IN) :: periodicity - REAL(KIND=dp), DIMENSION(:, :), INTENT(IN) :: coord - REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: charge - REAL(KIND=dp), INTENT(OUT) :: e_nn - - INTEGER :: gmax, i, ig1, ig2, ig3, j, n1, n2, n3, & - natoms, nmax - REAL(KIND=dp) :: alpha, alpha2, cutoff_arg, g_cut, g_sq, min_g, min_h, neut_energy, phase, & - r, real_cut, real_energy, recip_energy, self_energy, struc_im, struc_re, volume - REAL(KIND=dp), DIMENSION(3) :: delta, g_index, gvec, lattice_shift - - e_nn = 0.0_dp - IF (periodicity /= 3) RETURN - - volume = ABS(cell%deth) - IF (volume <= 0.0_dp) CPABORT("CASINO periodic nuclear repulsion requires a non-zero cell volume.") - - natoms = SIZE(charge) - IF (natoms == 0) RETURN - - min_h = HUGE(1.0_dp) - min_g = HUGE(1.0_dp) - DO i = 1, 3 - min_h = MIN(min_h, NORM2(cell%hmat(:, i))) - g_index = 0.0_dp - g_index(i) = 1.0_dp - gvec = 2.0_dp*pi*MATMUL(TRANSPOSE(cell%h_inv), g_index) - min_g = MIN(min_g, NORM2(gvec)) - END DO - IF (min_h <= 0.0_dp .OR. min_g <= 0.0_dp) THEN - CPABORT("CASINO periodic nuclear repulsion requires non-zero lattice vectors.") - END IF - - cutoff_arg = SQRT(-LOG(1.0E-12_dp)) - alpha = SQRT(pi)*(REAL(natoms, KIND=dp)/volume)**(1.0_dp/3.0_dp) - alpha2 = alpha*alpha - real_cut = cutoff_arg/alpha - g_cut = 2.0_dp*alpha*cutoff_arg - nmax = MAX(1, CEILING(real_cut/min_h) + 1) - gmax = MAX(1, CEILING(g_cut/min_g) + 1) - - real_energy = 0.0_dp - DO i = 1, natoms - DO j = 1, natoms - DO n1 = -nmax, nmax - DO n2 = -nmax, nmax - DO n3 = -nmax, nmax - IF (i == j .AND. n1 == 0 .AND. n2 == 0 .AND. n3 == 0) CYCLE - lattice_shift = REAL(n1, KIND=dp)*cell%hmat(:, 1) + & - REAL(n2, KIND=dp)*cell%hmat(:, 2) + & - REAL(n3, KIND=dp)*cell%hmat(:, 3) - delta = coord(:, i) - coord(:, j) + lattice_shift - r = NORM2(delta) - IF (r <= real_cut) real_energy = real_energy + charge(i)*charge(j)*ERFC(alpha*r)/r - END DO - END DO - END DO - END DO - END DO - real_energy = 0.5_dp*real_energy - - recip_energy = 0.0_dp - DO ig1 = -gmax, gmax - DO ig2 = -gmax, gmax - DO ig3 = -gmax, gmax - IF (ig1 == 0 .AND. ig2 == 0 .AND. ig3 == 0) CYCLE - g_index = [REAL(ig1, KIND=dp), REAL(ig2, KIND=dp), REAL(ig3, KIND=dp)] - gvec = 2.0_dp*pi*MATMUL(TRANSPOSE(cell%h_inv), g_index) - g_sq = DOT_PRODUCT(gvec, gvec) - IF (SQRT(g_sq) > g_cut) CYCLE - struc_re = 0.0_dp - struc_im = 0.0_dp - DO i = 1, natoms - phase = DOT_PRODUCT(gvec, coord(:, i)) - struc_re = struc_re + charge(i)*COS(phase) - struc_im = struc_im + charge(i)*SIN(phase) - END DO - recip_energy = recip_energy + EXP(-g_sq/(4.0_dp*alpha2))/g_sq* & - (struc_re*struc_re + struc_im*struc_im) - END DO - END DO - END DO - recip_energy = 2.0_dp*pi*recip_energy/volume - - self_energy = -alpha*SUM(charge*charge)/SQRT(pi) - neut_energy = -pi*SUM(charge)**2/(2.0_dp*alpha2*volume) - e_nn = real_energy + recip_energy + self_energy + neut_energy - END SUBROUTINE periodic_nuclear_repulsion_energy - -END MODULE casino_utils diff --git a/src/cell_methods.F b/src/cell_methods.F index 1cb33a48c5..fbbc99ea8b 100644 --- a/src/cell_methods.F +++ b/src/cell_methods.F @@ -32,9 +32,9 @@ MODULE cell_methods parser_release USE cp_units, ONLY: cp_unit_from_cp2k,& cp_unit_to_cp2k - USE input_constants, ONLY: & - canonicalize_cell_auto, canonicalize_cell_true, do_cell_cif, do_cell_cp2k, do_cell_extxyz, & - do_cell_pdb, do_cell_xsc, do_coord_cif, do_coord_cp2k, do_coord_pdb, do_coord_xyz + USE input_constants, ONLY: do_cell_cif,& + do_cell_cp2k,& + do_cell_xsc USE input_cp2k_subsys, ONLY: create_cell_section USE input_enumeration_types, ONLY: enum_i2c,& enumeration_type @@ -46,8 +46,7 @@ MODULE cell_methods section_vals_val_unset USE kinds, ONLY: default_path_length,& default_string_length,& - dp,& - max_line_length + dp USE machine, ONLY: default_output_unit USE mathconstants, ONLY: degree,& sqrt3 @@ -55,7 +54,6 @@ MODULE cell_methods det_3x3,& inv_3x3 USE message_passing, ONLY: mp_para_env_type - USE string_utilities, ONLY: uppercase #include "./base/base_uses.f90" IMPLICIT NONE @@ -65,15 +63,9 @@ MODULE cell_methods CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cell_methods' PUBLIC :: cell_create, & - cell_finalize_canonical_input, & init_cell, & read_cell, & read_cell_cif, & - read_cell_cp2k, & - read_cell_xyz, & - read_cell_pdb, & - read_cell_xsc, & - read_xyz_comment, & set_cell_param, & write_cell, & write_cell_low @@ -107,70 +99,12 @@ CONTAINS cell%perd = 1 END IF cell%orthorhombic = .FALSE. - cell%input_cell_canonicalized = .FALSE. - cell%input_hmat(:, :) = 0.0_dp - cell%input_to_canonical(:, :) = 0.0_dp - cell%input_recip_to_canonical(:, :) = 0.0_dp cell%symmetry_id = cell_sym_none IF (PRESENT(hmat)) CALL init_cell(cell, hmat) IF (PRESENT(tag)) cell%tag = tag END SUBROUTINE cell_create -! ************************************************************************************************** -!> \brief Store the transform between the user input cell and the canonical cell. -!> \param cell ... -!> \param hmat_input ... -!> \param hmat_canonical ... -! ************************************************************************************************** - SUBROUTINE cell_finalize_canonical_input(cell, hmat_input, hmat_canonical) - - TYPE(cell_type), POINTER :: cell - REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN) :: hmat_input, hmat_canonical - - REAL(KIND=dp), PARAMETER :: eps_hmat = 1.0E-12_dp - - REAL(KIND=dp), DIMENSION(3, 3) :: tmat - - CPASSERT(ASSOCIATED(cell)) - - IF (MAXVAL(ABS(hmat_canonical - hmat_input)) <= eps_hmat) THEN - cell%input_cell_canonicalized = .FALSE. - cell%input_hmat(:, :) = 0.0_dp - cell%input_to_canonical(:, :) = 0.0_dp - cell%input_recip_to_canonical(:, :) = 0.0_dp - ELSE - tmat = MATMUL(hmat_canonical, inv_3x3(hmat_input)) - cell%input_cell_canonicalized = .TRUE. - cell%input_hmat(:, :) = hmat_input(:, :) - cell%input_to_canonical(:, :) = tmat(:, :) - cell%input_recip_to_canonical(:, :) = TRANSPOSE(inv_3x3(tmat)) - END IF - - END SUBROUTINE cell_finalize_canonical_input - -! ************************************************************************************************** -!> \brief Canonicalize a general cell matrix without changing lengths and angles. -!> \param cell ... -! ************************************************************************************************** - SUBROUTINE canonicalize_cell_matrix(cell) - - TYPE(cell_type), POINTER :: cell - - REAL(KIND=dp), DIMENSION(3) :: abc, cell_angle - - CPASSERT(ASSOCIATED(cell)) - - CALL get_cell(cell=cell, abc=abc) - cell_angle(1) = angle(cell%hmat(:, 2), cell%hmat(:, 3)) - cell_angle(2) = angle(cell%hmat(:, 1), cell%hmat(:, 3)) - cell_angle(3) = angle(cell%hmat(:, 1), cell%hmat(:, 2)) - - CALL set_cell_param(cell, cell_length=abc, cell_angle=cell_angle, & - periodic=cell%perd, do_init_cell=.TRUE.) - - END SUBROUTINE canonicalize_cell_matrix - ! ************************************************************************************************** !> \brief Initialise/readjust a simulation cell after hmat has been changed !> \param cell ... @@ -328,51 +262,34 @@ CONTAINS !> \param cell_ref ... !> \param use_ref_cell ... !> \param cell_section ... -!> \param topology_section ... !> \param check_for_ref ... !> \param para_env ... !> \par History !> 03.2005 created [teo] -!> 03.2026 revamped logic with pdb and extxyz parsers !> \author Teodoro Laino ! ************************************************************************************************** RECURSIVE SUBROUTINE read_cell(cell, cell_ref, use_ref_cell, cell_section, & - topology_section, check_for_ref, para_env) + check_for_ref, para_env) TYPE(cell_type), POINTER :: cell, cell_ref LOGICAL, INTENT(INOUT), OPTIONAL :: use_ref_cell - TYPE(section_vals_type), OPTIONAL, POINTER :: cell_section, topology_section + TYPE(section_vals_type), OPTIONAL, POINTER :: cell_section LOGICAL, INTENT(IN), OPTIONAL :: check_for_ref TYPE(mp_para_env_type), POINTER :: para_env - REAL(KIND=dp), PARAMETER :: eps = 1.0E-14_dp - - CHARACTER(LEN=default_path_length) :: cell_file_name, coord_file_name, & - error_msg - INTEGER :: canonicalize_mode, cell_file_format, & - coord_file_format, my_per + INTEGER :: my_per INTEGER, DIMENSION(:), POINTER :: multiple_unit_cell - LOGICAL :: canonicalize_cell, cell_read_a, cell_read_abc, cell_read_alpha_beta_gamma, & - cell_read_b, cell_read_c, cell_read_file, my_check_ref, tmp_comb_abc, tmp_comb_cell, & - tmp_comb_top, topo_read_coord - REAL(KIND=dp), DIMENSION(3) :: read_ang, read_len - REAL(KIND=dp), DIMENSION(3, 3) :: hmat_input, read_mat - REAL(KIND=dp), DIMENSION(:), POINTER :: cell_par - TYPE(cell_type), POINTER :: cell_tmp + LOGICAL :: cell_read_a, cell_read_abc, cell_read_b, & + cell_read_c, cell_read_file, check, & + my_check + REAL(KIND=dp), DIMENSION(:), POINTER :: cell_angles, cell_par TYPE(section_vals_type), POINTER :: cell_ref_section - my_check_ref = .TRUE. - NULLIFY (cell_ref_section, cell_par, cell_tmp, multiple_unit_cell) - ! cell_tmp has two purposes: - ! 1. for transferring matrix of cell vectors from individual - ! file parser subroutines to read_mat here, assuming that - ! unit conversion has been done in those subroutines; - ! 2. for testing whether enforcing symmetry makes a new set - ! of cell vectors significantly different from parsed input - CALL cell_create(cell_tmp) + my_check = .TRUE. + NULLIFY (cell_ref_section, cell_par, multiple_unit_cell) IF (.NOT. ASSOCIATED(cell)) CALL cell_create(cell, tag="CELL") IF (.NOT. ASSOCIATED(cell_ref)) CALL cell_create(cell_ref, tag="CELL_REF") - IF (PRESENT(check_for_ref)) my_check_ref = check_for_ref + IF (PRESENT(check_for_ref)) my_check = check_for_ref cell%deth = 0.0_dp cell%orthorhombic = .FALSE. @@ -380,180 +297,51 @@ CONTAINS cell%symmetry_id = cell_sym_none cell%hmat(:, :) = 0.0_dp cell%h_inv(:, :) = 0.0_dp - cell%input_cell_canonicalized = .FALSE. - cell%input_hmat(:, :) = 0.0_dp - cell%input_to_canonical(:, :) = 0.0_dp - cell%input_recip_to_canonical(:, :) = 0.0_dp cell_read_file = .FALSE. cell_read_a = .FALSE. cell_read_b = .FALSE. cell_read_c = .FALSE. - cell_read_abc = .FALSE. - cell_read_alpha_beta_gamma = .FALSE. - hmat_input(:, :) = 0.0_dp - read_mat(:, :) = 0.0_dp - read_ang(:) = 0.0_dp - read_len(:) = 0.0_dp + ! Trying to read cell info from file + CALL section_vals_val_get(cell_section, "CELL_FILE_NAME", explicit=cell_read_file) + IF (cell_read_file) CALL read_cell_from_external_file(cell_section, para_env) - ! Precedence of retrieving cell information from input: - ! 1. CELL/CELL_FILE_NAME - ! 2. CELL/ABC and optionally CELL/ALPHA_BETA_GAMMA - ! 3. CELL/A, CELL/B, CELL/C - ! 4. TOPOLOGY/COORD_FILE_NAME, if topology_section is present - ! The actual order of processing is 4 -> 1 -> 2 -> 3, with - ! case 4 merged to case 1 (if file format permits) first. - ! Store data into either read_mat or read_ang and read_len - ! in CP2K units, which will be converted to cell%hmat and A, B, C. + ! Trying to read cell info from the separate A, B, C vectors + ! If cell information is provided through file A,B,C contain the file information.. + ! a print warning is shown on screen.. CALL section_vals_val_get(cell_section, "A", explicit=cell_read_a) + IF (cell_read_a) THEN + CALL section_vals_val_get(cell_section, "A", r_vals=cell_par) + cell%hmat(:, 1) = cell_par(:) + END IF CALL section_vals_val_get(cell_section, "B", explicit=cell_read_b) + IF (cell_read_b) THEN + CALL section_vals_val_get(cell_section, "B", r_vals=cell_par) + cell%hmat(:, 2) = cell_par(:) + END IF CALL section_vals_val_get(cell_section, "C", explicit=cell_read_c) - CALL section_vals_val_get(cell_section, "ABC", explicit=cell_read_abc) - CALL section_vals_val_get(cell_section, "ALPHA_BETA_GAMMA", explicit=cell_read_alpha_beta_gamma) - CALL section_vals_val_get(cell_section, "CELL_FILE_NAME", explicit=cell_read_file) - CALL section_vals_val_get(cell_section, "CANONICALIZE", i_val=canonicalize_mode) - canonicalize_cell = (canonicalize_mode == canonicalize_cell_true) - - ! Case 4 - tmp_comb_top = (.NOT. (cell_read_file .OR. cell_read_abc)) - tmp_comb_top = (tmp_comb_top .AND. (.NOT. cell_read_a)) - tmp_comb_top = (tmp_comb_top .AND. (.NOT. cell_read_b)) - tmp_comb_top = (tmp_comb_top .AND. (.NOT. cell_read_c)) - IF (tmp_comb_top) THEN + IF (cell_read_c) THEN + CALL section_vals_val_get(cell_section, "C", r_vals=cell_par) + cell%hmat(:, 3) = cell_par(:) + END IF + check = ((cell_read_a .EQV. cell_read_b) .AND. (cell_read_b .EQV. cell_read_c)) + IF (.NOT. check) & CALL cp_warn(__LOCATION__, & - "None of the keywords CELL_FILE_NAME, ABC, or A, B, C "// & - "are specified in CELL section. CP2K will now attempt to read "// & - "TOPOLOGY/COORD_FILE_NAME if its format can be parsed for "// & - "cell information.") - IF (ASSOCIATED(topology_section)) THEN - CALL section_vals_val_get(topology_section, "COORD_FILE_NAME", explicit=topo_read_coord) - IF (topo_read_coord) THEN - CALL section_vals_val_get(topology_section, "COORD_FILE_NAME", c_val=coord_file_name) - CALL section_vals_val_get(topology_section, "COORD_FILE_FORMAT", i_val=coord_file_format) - SELECT CASE (coord_file_format) ! Add formats with both cell and coord parser manually - CASE (do_coord_cif) - CALL section_vals_val_set(cell_section, "CELL_FILE_NAME", c_val=coord_file_name) - CALL section_vals_val_set(cell_section, "CELL_FILE_FORMAT", i_val=do_cell_cif) - CASE (do_coord_cp2k) - CALL section_vals_val_set(cell_section, "CELL_FILE_NAME", c_val=coord_file_name) - CALL section_vals_val_set(cell_section, "CELL_FILE_FORMAT", i_val=do_cell_cp2k) - CASE (do_coord_pdb) - CALL section_vals_val_set(cell_section, "CELL_FILE_NAME", c_val=coord_file_name) - CALL section_vals_val_set(cell_section, "CELL_FILE_FORMAT", i_val=do_cell_pdb) - CASE (do_coord_xyz) - CALL section_vals_val_set(cell_section, "CELL_FILE_NAME", c_val=coord_file_name) - CALL section_vals_val_set(cell_section, "CELL_FILE_FORMAT", i_val=do_cell_extxyz) - CASE DEFAULT - CALL cp_abort(__LOCATION__, & - "COORD_FILE_FORMAT is not set to one of the implemented "// & - "CELL_FILE_FORMAT options and cannot be parsed for cell information!") - END SELECT - ELSE - CALL cp_abort(__LOCATION__, & - "COORD_FILE_NAME is not set, so no cell information is available!") - END IF - ELSE - CALL cp_warn(__LOCATION__, & - "TOPOLOGY section is not available, so COORD_FILE_NAME cannot "// & - "be parsed for cell information in lieu of missing CELL settings.") - END IF - END IF - ! Former logic in SUBROUTINE read_cell_from_external_file is moved here - CALL section_vals_val_get(cell_section, "CELL_FILE_NAME", explicit=cell_read_file) - IF (cell_read_file) THEN ! Case 1 - tmp_comb_cell = (cell_read_abc .OR. (cell_read_a .OR. (cell_read_b .OR. cell_read_c))) - IF (tmp_comb_cell) THEN - CALL cp_warn(__LOCATION__, & - "Cell Information provided through A, B, C, or ABC in conjunction "// & - "with CELL_FILE_NAME. The definition in external file will override "// & - "other ones.") - END IF - CALL section_vals_val_get(cell_section, "CELL_FILE_NAME", c_val=cell_file_name) - CALL section_vals_val_get(cell_section, "CELL_FILE_FORMAT", i_val=cell_file_format) - SELECT CASE (cell_file_format) - CASE (do_cell_cp2k) - CALL read_cell_cp2k(cell_file_name, cell_tmp, para_env) - CASE (do_cell_xsc) - CALL read_cell_xsc(cell_file_name, cell_tmp, para_env) - CASE (do_cell_extxyz) - CALL read_cell_xyz(cell_file_name, cell_tmp, para_env) - CASE (do_cell_pdb) - CALL read_cell_pdb(cell_file_name, cell_tmp, para_env) - CASE (do_cell_cif) - CALL read_cell_cif(cell_file_name, cell_tmp, para_env) - CASE DEFAULT - CALL cp_abort(__LOCATION__, & - "CELL_FILE_FORMAT is not set to one of the implemented "// & - "options and cannot be parsed for cell information!") - END SELECT - read_mat = cell_tmp%hmat - ELSE - IF (cell_read_abc) THEN ! Case 2 - CALL section_vals_val_get(cell_section, "ABC", r_vals=cell_par) - read_len = cell_par - CALL section_vals_val_get(cell_section, "ALPHA_BETA_GAMMA", r_vals=cell_par) - read_ang = cell_par - IF (cell_read_a .OR. cell_read_b .OR. cell_read_c) THEN - CALL cp_warn(__LOCATION__, & - "Cell information provided through vectors A, B or C in conjunction with ABC. "// & - "The definition of the ABC keyword will override the one provided by A, B and C.") - END IF - ELSE ! Case 3 - tmp_comb_abc = ((cell_read_a .EQV. cell_read_b) .AND. (cell_read_b .EQV. cell_read_c)) - IF (tmp_comb_abc) THEN - CALL section_vals_val_get(cell_section, "A", r_vals=cell_par) - read_mat(:, 1) = cell_par(:) - CALL section_vals_val_get(cell_section, "B", r_vals=cell_par) - read_mat(:, 2) = cell_par(:) - CALL section_vals_val_get(cell_section, "C", r_vals=cell_par) - read_mat(:, 3) = cell_par(:) - IF (cell_read_alpha_beta_gamma) THEN - CALL cp_warn(__LOCATION__, & - "The keyword ALPHA_BETA_GAMMA is ignored because it was used without the "// & - "keyword ABC.") - END IF - ELSE - CALL cp_abort(__LOCATION__, & - "Neither of the keywords CELL_FILE_NAME or ABC are specified, "// & - "and cell vector settings in A, B, C are incomplete!") - END IF - END IF - END IF + "Cell Information provided through vectors A, B and C. Not all three "// & + "vectors were provided! Cell setup may be incomplete!") - ! Convert read_mat or read_len and read_ang to actual cell%hmat - IF (ANY(read_mat(:, :) > eps)) THEN - ! Make a warning before storing cell vectors that - ! do not form a triangular matrix. - IF (.NOT. canonicalize_cell .AND. & - ((ABS(read_mat(2, 1)) > eps) .OR. & - (ABS(read_mat(3, 1)) > eps) .OR. & - (ABS(read_mat(3, 2)) > eps))) THEN - IF (canonicalize_mode == canonicalize_cell_auto) THEN - CALL cp_warn(__LOCATION__, & - "CELL%CANONICALIZE AUTO keeps the general input cell orientation. "// & - "The cell matrix is not a lower triangle and does not conform to the "// & - "program convention that A lies along the X-axis and B is in the XY plane. "// & - "Set CELL%CANONICALIZE TRUE to explicitly transform the cell and supported "// & - "cell-dependent input to the canonical internal frame.") - ELSE - CALL cp_warn(__LOCATION__, & - "Cell vectors are read but cell matrix is not "// & - "a lower triangle, not conforming to the program "// & - "convention that A lies along the X-axis and "// & - "B is in the XY plane.") - END IF - END IF - cell%hmat = read_mat - ELSE - IF (ANY(read_ang(:) > eps) .AND. ANY(read_len(:) > eps)) THEN - CALL set_cell_param(cell, cell_length=read_len, cell_angle=read_ang, & - do_init_cell=.FALSE.) - ELSE - CALL cp_abort(__LOCATION__, & - "No meaningful cell information is read from parser!") - END IF + ! Very last option.. Trying to read cell info from ABC keyword + CALL section_vals_val_get(cell_section, "ABC", explicit=cell_read_abc) + IF (cell_read_abc) THEN + check = (cell_read_a .OR. cell_read_b .OR. cell_read_c) + IF (check) & + CALL cp_warn(__LOCATION__, & + "Cell Information provided through vectors A, B and C in conjunction with ABC."// & + " The definition of the ABC keyword will override the one provided by A,B and C.") + cell%hmat = 0.0_dp + CALL section_vals_val_get(cell_section, "ABC", r_vals=cell_par) + CALL section_vals_val_get(cell_section, "ALPHA_BETA_GAMMA", r_vals=cell_angles) + CALL set_cell_param(cell, cell_par, cell_angles, do_init_cell=.FALSE.) END IF - ! Reset cell section so that only A, B, C are kept - CALL reset_cell_section_by_cell_mat(cell, cell_section) ! Multiple unit cell CALL section_vals_val_get(cell_section, "MULTIPLE_UNIT_CELL", i_vals=multiple_unit_cell) @@ -578,35 +366,16 @@ CONTAINS CASE (use_perd_none) cell%perd = [0, 0, 0] CASE DEFAULT - CPABORT("Invalid or not yet implemented cell periodicity") + CPABORT("") END SELECT ! Load requested cell symmetry CALL section_vals_val_get(cell_section, "SYMMETRY", i_val=cell%symmetry_id) - ! Try enforcing symmetry by initializing a temporary copy of cell - ! and see if the resulting cell matrix differ significantly - hmat_input(:, :) = cell%hmat(:, :) - CALL cell_clone(cell, cell_tmp) - CALL init_cell(cell_tmp) - IF (.NOT. canonicalize_cell .AND. ANY(ABS(cell_tmp%hmat - cell%hmat) > eps)) THEN - WRITE (UNIT=error_msg, FMT="(A)") & - "When initializing cell vectors with requested symmetry, one "// & - "or more elements of the cell matrix has varied significantly. "// & - "The input parameters are either deviating from the symmetry, "// & - "or not conforming to the program convention that cell matrix "// & - "is a lower triangle. The symmetrized cell vectors will be used "// & - "anyway with the input atomic coordinates." - CALL cp_warn(__LOCATION__, error_msg) - END IF - IF (canonicalize_cell) THEN - CALL canonicalize_cell_matrix(cell_tmp) - CALL cell_finalize_canonical_input(cell_tmp, hmat_input, cell_tmp%hmat) - END IF - CALL cell_clone(cell_tmp, cell) - CALL cell_release(cell_tmp) - CALL reset_cell_section_by_cell_mat(cell, cell_section) - IF (my_check_ref) THEN + ! Initialize cell + CALL init_cell(cell) + + IF (my_check) THEN ! Recursive check for reference cell requested cell_ref_section => section_vals_get_subs_vals(cell_section, "CELL_REF") IF (parsed_cp2k_input(cell_ref_section, check_this_section=.TRUE.)) THEN @@ -725,11 +494,10 @@ CONTAINS CPASSERT(ASSOCIATED(cell)) ! Abort, if one of the value is set to zero - IF (ANY(multiple_unit_cell <= 0)) THEN + IF (ANY(multiple_unit_cell <= 0)) & CALL cp_abort(__LOCATION__, & "CELL%MULTIPLE_UNIT_CELL accepts only integer values larger than 0! "// & "A value of 0 or negative is meaningless!") - END IF ! Scale abc according to user request cell%hmat(:, 1) = cell%hmat(:, 1)*multiple_unit_cell(1) @@ -738,6 +506,98 @@ CONTAINS END SUBROUTINE set_multiple_unit_cell +! ************************************************************************************************** +!> \brief Read cell information from an external file +!> \param cell_section ... +!> \param para_env ... +!> \date 02.2008 +!> \author Teodoro Laino [tlaino] - University of Zurich +!> \version 1.0 +! ************************************************************************************************** + SUBROUTINE read_cell_from_external_file(cell_section, para_env) + + TYPE(section_vals_type), POINTER :: cell_section + TYPE(mp_para_env_type), POINTER :: para_env + + CHARACTER(LEN=default_path_length) :: cell_file_name + INTEGER :: i, idum, j, my_format, n_rep + LOGICAL :: explicit, my_end + REAL(KIND=dp) :: xdum + REAL(KIND=dp), DIMENSION(3, 3) :: hmat + REAL(KIND=dp), DIMENSION(:), POINTER :: cell_par + TYPE(cell_type), POINTER :: cell + TYPE(cp_parser_type) :: parser + + CALL section_vals_val_get(cell_section, "CELL_FILE_NAME", c_val=cell_file_name) + CALL section_vals_val_get(cell_section, "CELL_FILE_FORMAT", i_val=my_format) + SELECT CASE (my_format) + CASE (do_cell_cp2k) + CALL parser_create(parser, cell_file_name, para_env=para_env) + CALL parser_get_next_line(parser, 1) + my_end = .FALSE. + DO WHILE (.NOT. my_end) + READ (parser%input_line, *) idum, xdum, hmat(:, 1), hmat(:, 2), hmat(:, 3) + CALL parser_get_next_line(parser, 1, at_end=my_end) + END DO + CALL parser_release(parser) + ! Convert to CP2K units + DO i = 1, 3 + DO j = 1, 3 + hmat(j, i) = cp_unit_to_cp2k(hmat(j, i), "angstrom") + END DO + END DO + CASE (do_cell_xsc) + CALL parser_create(parser, cell_file_name, para_env=para_env) + CALL parser_get_next_line(parser, 1) + READ (parser%input_line, *) idum, hmat(:, 1), hmat(:, 2), hmat(:, 3) + CALL parser_release(parser) + ! Convert to CP2K units + DO i = 1, 3 + DO j = 1, 3 + hmat(j, i) = cp_unit_to_cp2k(hmat(j, i), "angstrom") + END DO + END DO + CASE (do_cell_cif) + NULLIFY (cell) + CALL cell_create(cell) + CALL read_cell_cif(cell_file_name, cell, para_env) + hmat = cell%hmat + CALL cell_release(cell) + END SELECT + CALL section_vals_val_unset(cell_section, "CELL_FILE_NAME") + CALL section_vals_val_unset(cell_section, "CELL_FILE_FORMAT") + ! Check if the cell was already defined + explicit = .FALSE. + CALL section_vals_val_get(cell_section, "A", n_rep_val=n_rep) + explicit = explicit .OR. (n_rep == 1) + CALL section_vals_val_get(cell_section, "B", n_rep_val=n_rep) + explicit = explicit .OR. (n_rep == 1) + CALL section_vals_val_get(cell_section, "C", n_rep_val=n_rep) + explicit = explicit .OR. (n_rep == 1) + CALL section_vals_val_get(cell_section, "ABC", n_rep_val=n_rep) + explicit = explicit .OR. (n_rep == 1) + ! Possibly print a warning + IF (explicit) & + CALL cp_warn(__LOCATION__, & + "Cell specification (A,B,C or ABC) provided together with the external "// & + "cell setup! Ignoring (A,B,C or ABC) and proceeding with info read from the "// & + "external file! ") + ! Copy cell information in the A, B, C fields..(we may need them later on..) + ALLOCATE (cell_par(3)) + cell_par = hmat(:, 1) + CALL section_vals_val_set(cell_section, "A", r_vals_ptr=cell_par) + ALLOCATE (cell_par(3)) + cell_par = hmat(:, 2) + CALL section_vals_val_set(cell_section, "B", r_vals_ptr=cell_par) + ALLOCATE (cell_par(3)) + cell_par = hmat(:, 3) + CALL section_vals_val_set(cell_section, "C", r_vals_ptr=cell_par) + ! Unset possible keywords + CALL section_vals_val_unset(cell_section, "ABC") + CALL section_vals_val_unset(cell_section, "ALPHA_BETA_GAMMA") + + END SUBROUTINE read_cell_from_external_file + ! ************************************************************************************************** !> \brief Reads cell information from CIF file !> \param cif_file_name ... @@ -745,12 +605,12 @@ CONTAINS !> \param para_env ... !> \date 12.2008 !> \par Format Information implemented: -!> _cell_length_a (_cell.length_a) -!> _cell_length_b (_cell.length_b) -!> _cell_length_c (_cell.length_c) -!> _cell_angle_alpha (_cell.length_alpha) -!> _cell_angle_beta (_cell.length_beta) -!> _cell_angle_gamma (_cell.length_gamma) +!> _cell_length_a +!> _cell_length_b +!> _cell_length_c +!> _cell_angle_alpha +!> _cell_angle_beta +!> _cell_angle_gamma !> !> \author Teodoro Laino [tlaino] !> moved from topology_cif (1/2019 JHU) @@ -776,81 +636,51 @@ CONTAINS ! Parsing cell infos periodic = 1 - ! Check for _cell_length_a or _cell.length_a + ! Check for _cell_length_a CALL parser_search_string(parser, "_cell_length_a", ignore_case=.FALSE., found=found, & begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CALL parser_search_string(parser, "_cell.length_a", ignore_case=.FALSE., found=found, & - begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CPABORT("The field _cell_length_a or _cell.length_a was not found in CIF file! ") - END IF - END IF + IF (.NOT. found) & + CPABORT("The field (_cell_length_a) was not found in CIF file! ") CALL cif_get_real(parser, cell_lengths(1)) cell_lengths(1) = cp_unit_to_cp2k(cell_lengths(1), "angstrom") - ! Check for _cell_length_b or _cell.length_b + ! Check for _cell_length_b CALL parser_search_string(parser, "_cell_length_b", ignore_case=.FALSE., found=found, & begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CALL parser_search_string(parser, "_cell.length_b", ignore_case=.FALSE., found=found, & - begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CPABORT("The field _cell_length_b or _cell.length_b was not found in CIF file! ") - END IF - END IF + IF (.NOT. found) & + CPABORT("The field (_cell_length_b) was not found in CIF file! ") CALL cif_get_real(parser, cell_lengths(2)) cell_lengths(2) = cp_unit_to_cp2k(cell_lengths(2), "angstrom") - ! Check for _cell_length_c or _cell.length_c + ! Check for _cell_length_c CALL parser_search_string(parser, "_cell_length_c", ignore_case=.FALSE., found=found, & begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CALL parser_search_string(parser, "_cell.length_c", ignore_case=.FALSE., found=found, & - begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CPABORT("The field _cell_length_c or _cell.length_c was not found in CIF file! ") - END IF - END IF + IF (.NOT. found) & + CPABORT("The field (_cell_length_c) was not found in CIF file! ") CALL cif_get_real(parser, cell_lengths(3)) cell_lengths(3) = cp_unit_to_cp2k(cell_lengths(3), "angstrom") - ! Check for _cell_angle_alpha or _cell.angle_alpha + ! Check for _cell_angle_alpha CALL parser_search_string(parser, "_cell_angle_alpha", ignore_case=.FALSE., found=found, & begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CALL parser_search_string(parser, "_cell.angle_alpha", ignore_case=.FALSE., found=found, & - begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CPABORT("The field _cell_angle_alpha or _cell.angle_alpha was not found in CIF file! ") - END IF - END IF + IF (.NOT. found) & + CPABORT("The field (_cell_angle_alpha) was not found in CIF file! ") CALL cif_get_real(parser, cell_angles(1)) cell_angles(1) = cp_unit_to_cp2k(cell_angles(1), "deg") - ! Check for _cell_angle_beta or _cell.angle_beta + ! Check for _cell_angle_beta CALL parser_search_string(parser, "_cell_angle_beta", ignore_case=.FALSE., found=found, & begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CALL parser_search_string(parser, "_cell.angle_beta", ignore_case=.FALSE., found=found, & - begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CPABORT("The field _cell_angle_beta or _cell.angle_beta was not found in CIF file! ") - END IF - END IF + IF (.NOT. found) & + CPABORT("The field (_cell_angle_beta) was not found in CIF file! ") CALL cif_get_real(parser, cell_angles(2)) cell_angles(2) = cp_unit_to_cp2k(cell_angles(2), "deg") - ! Check for _cell_angle_gamma or _cell.angle_gamma + ! Check for _cell_angle_gamma CALL parser_search_string(parser, "_cell_angle_gamma", ignore_case=.FALSE., found=found, & begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CALL parser_search_string(parser, "_cell.angle_gamma", ignore_case=.FALSE., found=found, & - begin_line=.FALSE., search_from_begin_of_file=.TRUE.) - IF (.NOT. found) THEN - CPABORT("The field _cell_angle_gamma or _cell.angle_gamma was not found in CIF file! ") - END IF - END IF + IF (.NOT. found) & + CPABORT("The field (_cell_angle_gamma) was not found in CIF file! ") CALL cif_get_real(parser, cell_angles(3)) cell_angles(3) = cp_unit_to_cp2k(cell_angles(3), "deg") @@ -887,463 +717,6 @@ CONTAINS END SUBROUTINE cif_get_real -! ************************************************************************************************** -!> \brief Reads xyz file and pass comments on the second line to get cell information -!> \param xyz_file_name ... -!> \param cell ... -!> \param para_env ... -!> \par History -!> 03.2026 - Created as read_cell_extxyz with extended XYZ parser -!> 06.2026 - Refactored the parser to allow for reftraj use -!> \author HE Zilong -! ************************************************************************************************** - SUBROUTINE read_cell_xyz(xyz_file_name, cell, para_env) - - CHARACTER(len=*) :: xyz_file_name - TYPE(cell_type), POINTER :: cell - TYPE(mp_para_env_type), POINTER :: para_env - - CHARACTER(len=*), PARAMETER :: routineN = 'read_cell_xyz' - - INTEGER :: handle - LOGICAL :: has_cell - TYPE(cp_parser_type) :: parser - - CALL timeset(routineN, handle) - - CALL parser_create(parser, xyz_file_name, & - para_env=para_env, apply_preprocessing=.FALSE.) - CALL parser_get_next_line(parser, 2) ! Skip number of atoms - CALL read_xyz_comment(parser%input_line, cell, has_cell) - IF (.NOT. has_cell) THEN - CALL cp_abort(__LOCATION__, & - "The keyword CELL_FILE_FORMAT requested cell information "// & - "from XYZ file, but it is not available from the file <"// & - TRIM(ADJUSTL(xyz_file_name))//"> as CELL_FILE_NAME specified!") - END IF - CALL parser_release(parser) - CALL timestop(handle) - - END SUBROUTINE read_cell_xyz - -! ************************************************************************************************** -!> \brief Reads comment line of XYZ files to get cell, step, time and energy info -!> \param line the single comment line of an XYZ file -!> \param cell the pointer to which cell is written -!> \param has_cell a flag for presence of cell information -!> \param step an integer value for step number, if requested; HUGE(0) if not available -!> \param time a real value for time, if requested; HUGE(0.0_dp) if not available -!> \param ener a real value for energy, if requested; HUGE(0.0_dp) if not available -!> \par Intended for both the FORCE_EVAL/SUBSYS/CELL and MOTION/MD/REFTRAJ. -!> At minimum, should work with outputs from write_trajectory() in -!> src/motion_utils.F, around line 879 of src/motion/dumpdcd.F and -!> write_final_structure() in src/particle_methods.F (for cell only). -!> Recognized formats (case insensitive, no hard restriction on data width): -!> (1) Extended xyz format, whose comment on the second line contains fields: -!> Lattice="Ax Ay Az Bx By Bz Cx Cy Cz" -!> where Ax, Ay, Az are three Cartesian components of cell vector A, -!> Bx, By, Bz are components of B, Cx, Cy, Cz are components of C, -!> all in the unit of angstrom, and must occur; -!> Step=S -!> where S is the integer step number; -!> Time=T -!> where T is the time in femtoseconds; -!> Energy=E -!> where E is the energy. -!> No whitespace around the = sign is present; the whitespace is used as -!> the delimiter between fields; apart from lattice= at the front, other -!> fields are optional and do not have a fixed order. -!> (2) dumpdcd format, whose comment on the second line contains fields: -!> a = A, b = B, c = C, alpha = ALPHA, beta = BETA, gamma = GAMMA -!> where A, B, C are three lengths of cell vectors in angstrom, ALPHA, -!> BETA, GAMMA are three angles between cell vectors in degrees; -!> i = I, -!> where I is the integer step number; -!> time = T, -!> where T is the time in femtoseconds; -!> E = ENER, -!> where ENER is the energy. -!> There is one whitespace before and after each equal sign; the comma -!> is used as the delimiter between fields; the cell information is -!> optional. -!> -!> History -!> 06.2026 - Created by combining the extxyz parser from former read_cell_extxyz -!> and the parser for reftraj in src/motion/integrator.F -!> \author HE Zilong -! ************************************************************************************************** - SUBROUTINE read_xyz_comment(line, cell, has_cell, step, time, ener) - - CHARACTER(LEN=*), INTENT(IN) :: line - TYPE(cell_type), INTENT(INOUT), POINTER :: cell - LOGICAL, INTENT(OUT) :: has_cell - INTEGER, INTENT(OUT), OPTIONAL :: step - REAL(KIND=dp), INTENT(OUT), OPTIONAL :: time, ener - - CHARACTER(LEN=3) :: abc - CHARACTER(LEN=max_line_length) :: my_line, raw_str - INTEGER :: i, id1, id2, ios, j, my_step - REAL(KIND=dp) :: my_ener, my_time - REAL(KIND=dp), DIMENSION(3) :: my_abc, my_albega - REAL(KIND=dp), DIMENSION(3, 3) :: my_hmat - - has_cell = .FALSE. - my_step = HUGE(0) - my_time = HUGE(0.0_dp) - my_ener = HUGE(0.0_dp) - my_hmat = 0.0_dp - my_abc = 0.0_dp - my_albega = 0.0_dp - - my_line = line - CALL uppercase(my_line) - id1 = INDEX(my_line, "LATTICE=") - IF (id1 > 0) THEN ! Extended XYZ - id2 = INDEX(my_line(id1 + 9:), '"') ! Strip 'LATTICE="' and find the next quote - READ (my_line(id1 + 9:id1 + id2 + 7), '(A)') raw_str - READ (raw_str, *, IOSTAT=ios) my_hmat(:, 1), my_hmat(:, 2), my_hmat(:, 3) - IF (ios /= 0) THEN - CALL cp_abort(__LOCATION__, "Error while parsing input line for cell vectors as "// & - "extended XYZ format: expected 9 real values in the "// & - "quoted field, found <"//TRIM(raw_str)//"> which is invalid!") - ELSE - has_cell = .TRUE. - DO i = 1, 3 - DO j = 1, 3 - cell%hmat(j, i) = cp_unit_to_cp2k(my_hmat(j, i), "angstrom") - END DO - END DO - END IF - IF (PRESENT(step)) THEN - id1 = INDEX(my_line, "STEP=") - IF (id1 > 0) THEN - READ (my_line(id1 + 5:), '(A)') raw_str - READ (raw_str, *, IOSTAT=ios) my_step - IF (ios /= 0) THEN - CALL cp_abort(__LOCATION__, & - "Error while parsing input line for step as extended "// & - "XYZ format: expected 1 integer value in the "// & - "field, found <"//TRIM(raw_str)//"> which is invalid!") - END IF - END IF - step = my_step - END IF - IF (PRESENT(time)) THEN - id1 = INDEX(my_line, "TIME=") - IF (id1 > 0) THEN - READ (my_line(id1 + 5:), '(A)') raw_str - READ (raw_str, *, IOSTAT=ios) my_time - IF (ios /= 0) THEN - CALL cp_abort(__LOCATION__, & - "Error while parsing input line for time as extended "// & - "XYZ format: expected 1 real value in the "// & - "field, found <"//TRIM(raw_str)//"> which is invalid!") - END IF - END IF - time = my_time - END IF - IF (PRESENT(ener)) THEN - id1 = INDEX(my_line, "ENERGY=") - IF (id1 > 0) THEN - READ (my_line(id1 + 7:), '(A)') raw_str - READ (raw_str, *, IOSTAT=ios) my_ener - IF (ios /= 0) THEN - CALL cp_abort(__LOCATION__, & - "Error while parsing input line for energy as extended "// & - "XYZ format: expected 1 real value in the "// & - "field, found <"//TRIM(raw_str)//"> which is invalid!") - END IF - END IF - ener = my_ener - END IF - ELSE ! May or may not be dumpdcd format, and may or may not has cell - abc = "ABC" - DO i = 1, 3 - id1 = INDEX(my_line, " "//abc(i:i)//" = ") - IF (id1 > 0) THEN - READ (my_line(id1 + 5:), '(A)') raw_str - READ (raw_str, *, IOSTAT=ios) my_abc(i) - IF (ios /= 0) THEN - CALL cp_abort(__LOCATION__, & - "Error while parsing input line for cell vector as dumpdcd "// & - "XYZ format: expected 1 real value in the <"//abc(i:i)//" = > "// & - "field, found <"//TRIM(raw_str)//"> which is invalid!") - ELSE - my_abc(i) = cp_unit_to_cp2k(my_abc(i), "angstrom") - END IF - END IF - END DO - id1 = INDEX(my_line, " ALPHA = ") - IF (id1 > 0) THEN - READ (my_line(id1 + 9:), '(A)') raw_str - READ (raw_str, *, IOSTAT=ios) my_albega(1) - IF (ios /= 0) THEN - CALL cp_abort(__LOCATION__, & - "Error while parsing input line for cell angle alpha as dumpdcd "// & - "XYZ format: expected 1 real value in the "// & - "field, found <"//TRIM(raw_str)//"> which is invalid!") - ELSE - my_albega(1) = cp_unit_to_cp2k(my_albega(1), "deg") - END IF - END IF - id1 = INDEX(my_line, " BETA = ") - IF (id1 > 0) THEN - READ (my_line(id1 + 8:), '(A)') raw_str - READ (raw_str, *, IOSTAT=ios) my_albega(2) - IF (ios /= 0) THEN - CALL cp_abort(__LOCATION__, & - "Error while parsing input line for cell angle beta as dumpdcd "// & - "XYZ format: expected 1 real value in the "// & - "field, found <"//TRIM(raw_str)//"> which is invalid!") - ELSE - my_albega(2) = cp_unit_to_cp2k(my_albega(2), "deg") - END IF - END IF - id1 = INDEX(my_line, " GAMMA = ") - IF (id1 > 0) THEN - READ (my_line(id1 + 9:), '(A)') raw_str - READ (raw_str, *, IOSTAT=ios) my_albega(3) - IF (ios /= 0) THEN - CALL cp_abort(__LOCATION__, & - "Error while parsing input line for cell angle gamma as dumpdcd "// & - "XYZ format: expected 1 real value in the "// & - "field, found <"//TRIM(raw_str)//"> which is invalid!") - ELSE - my_albega(3) = cp_unit_to_cp2k(my_albega(3), "deg") - END IF - END IF - IF (ALL(my_abc(1:3) > 0.0_dp) .AND. ALL(my_albega(1:3) > 0.0_dp)) THEN - has_cell = .TRUE. - CALL set_cell_param(cell, my_abc, my_albega, do_init_cell=.FALSE.) - END IF - IF (PRESENT(step)) THEN - id1 = INDEX(my_line, " I = ") - IF (id1 > 0) THEN - READ (my_line(id1 + 5:), '(A)') raw_str - READ (raw_str, *, IOSTAT=ios) my_step - IF (ios /= 0) THEN - CALL cp_abort(__LOCATION__, & - "Error while parsing input line for step as dumpdcd "// & - "XYZ format: expected 1 integer value in the "// & - "field, found <"//TRIM(raw_str)//"> which is invalid!") - END IF - END IF - step = my_step - END IF - IF (PRESENT(time)) THEN - id1 = INDEX(my_line, " TIME = ") - IF (id1 > 0) THEN - READ (my_line(id1 + 8:), '(A)') raw_str - READ (raw_str, *, IOSTAT=ios) my_time - IF (ios /= 0) THEN - CALL cp_abort(__LOCATION__, & - "Error while parsing input line for time as dumpdcd "// & - "XYZ format: expected 1 real value in the