diff --git a/.gitmodules b/.gitmodules
new file mode 100644
index 00000000..73299cba
--- /dev/null
+++ b/.gitmodules
@@ -0,0 +1,6 @@
+[submodule "external/ezfio"]
+ path = external/ezfio
+ url = https://gitlab.com/scemama/ezfio.git
+[submodule "external/irpf90"]
+ path = external/irpf90
+ url = https://gitlab.com/scemama/irpf90.git
diff --git a/.travis.yml b/.travis.yml
index c7730ed7..bec11f5e 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -8,7 +8,7 @@
os: linux
-dist: trusty
+dist: bionic
sudo: false
@@ -19,8 +19,9 @@ addons:
packages:
- gfortran
- gcc
- - liblapack-dev
- - libblas-dev
+ - libatlas-base-dev
+# - liblapack-dev
+# - libblas-dev
- wget
env:
@@ -29,12 +30,23 @@ env:
cache:
directories:
- $HOME/.opam/
+ - $HOME/cache
language: python
python:
- - "2.7"
+ - "3.7"
+
+stages:
+ - configuration
+ - compilation
+ - testing
+
+jobs:
+ include:
+ - stage: configuration
+ script: travis/configuration.sh
+ - stage: compilation
+ script: travis/compilation.sh
+ - stage: testing
+ script: travis/testing.sh
-script:
- - ./configure --install all --config ./config/travis.cfg
- - source ./quantum_package.rc ; ninja -j 1 -v
- - source ./quantum_package.rc ; qp_test -a
diff --git a/AUTHORS b/AUTHORS
new file mode 100644
index 00000000..4e7cce4b
--- /dev/null
+++ b/AUTHORS
@@ -0,0 +1,20 @@
+# If you contributed to this software, please make a pull request to add your
+# name to this list (alphabetical order of the last name)
+
+- Thomas Applencourt
+- Anouar Benali
+- Michel Caffarel
+- Grégoire David
+- Anthony Ferté
+- Yann Garniron
+- Kevin Gasperich
+- Vijay Gopal Chilkuri
+- Emmanuel Giner
+- Pierre-François Loos
+- Jean-Paul Malrieu
+- Julien Paquier
+- Barthélémy Pradines
+- Peter Reinhardt
+- Anthony Scemama
+- Julien Toulouse
+- Mickaël Véril
diff --git a/GITHUB.md b/GITHUB.md
index cee4cc8c..d5902aa2 100644
--- a/GITHUB.md
+++ b/GITHUB.md
@@ -13,12 +13,6 @@ dev:
bugfix:
A fork of the *master* on which the bug fixes are made.
-dev-lcpq:
- Toulouse development branch
-
-dev-lct:
- Paris development branch
-
gh-pages:
This is an independent branch, containing only the web site of QP2.
diff --git a/INSTALL.rst b/INSTALL.rst
index 979c8edd..e12142db 100644
--- a/INSTALL.rst
+++ b/INSTALL.rst
@@ -25,8 +25,14 @@ sets all the environment variables required for the normal operation of the
Running this script will also tell you which external dependencies are missing
and need to be installed.
-When all dependencies have been installed, ( the :command:`configure` will tell you)
-source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
+When all dependencies have been installed, ( the :command:`configure` will tell you)
+source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
+
+Now all the requirements are met, you can compile the programs using
+
+.. code:: bash
+
+ make
Requirements
@@ -36,7 +42,7 @@ Requirements
- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
- `GNU make`_
- `Autoconf`_
-- `Python`_ > 2.6
+- `Python`_ > 3.7
- |IRPF90| : Fortran code generator
- |EZFIO| : Easy Fortran Input/Output library generator
- |BLAS| and |LAPACK|
@@ -44,10 +50,11 @@ Requirements
- `GNU Patch`_
- |ZeroMQ| : networking library
- `GMP `_ : Gnu Multiple Precision Arithmetic Library
-- |OCaml| compiler with |OPAM| package manager
+- |OCaml| compiler with |OPAM| package manager
- `Bubblewrap `_ : Sandboxing tool required by Opam
- `libcap `_ : POSIX capabilities required by Bubblewrap
- |Ninja| : a parallel build system
+- |pkg-config| : a tool which returns information about installed libraries
When all the dependencies have been installed, go into the :file:`config`
@@ -74,29 +81,29 @@ Help for installing external dependencies
Using the :command:`configure` executable
-----------------------------------------
-The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
-The command is to be used as follows:
+The :command:`configure` executable can help you in installing the minimal dependencies you will need to compile the |QP|.
+The command is to be used as follows:
.. code:: bash
- ./configure --install
+ ./configure --install=
-The following packages are supported by the :command:`configure` installer:
+The following packages are supported by the :command:`configure` installer:
-* ninja
-* irpf90
-* zeromq
+* ninja
+* irpf90
+* zeromq
* f77zmq
* gmp
* libcap
* bwrap
* ocaml ( :math:`\approx` 10 minutes)
-* ezfio
-* docopt
-* resultsFile
+* ezfio
+* docopt
+* resultsFile
* bats
-Example:
+Example:
.. code:: bash
@@ -115,7 +122,7 @@ Example:
If the :command:`configure` executable fails to install a specific dependency
-----------------------------------------------------------------------------
-If the :command:`configure` executable does not succeed to install a specific dependency,
+If the :command:`configure` executable does not succeed to install a specific dependency,
there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
@@ -140,7 +147,15 @@ IRPF90
------
*IRPF90* is a Fortran code generator for programming using the Implicit Reference
-to Parameters (IRP) method.
+to Parameters (IRP) method.
+
+If you have *pip* for Python2, you can do
+
+.. code:: bash
+
+ python2 -m pip install --user irpf90
+
+Otherwise,
* Download the latest version of IRPF90
here : ``_ and move
@@ -312,26 +327,26 @@ OCaml
``_
and move it in the :file:`${QP_ROOT}/external` directory
-* If you use OCaml only with the |qp|, you can install the OPAM directory
+* If you use OCaml only with the |qp|, you can install the OPAM directory
containing the compiler and all the installed libraries in the
:file:`${QP_ROOT}/external` directory as
.. code:: bash
-
+
export OPAMROOT=${QP_ROOT}/external/opam
* Run the installer
.. code:: bash
-
+
echo ${QP_ROOT}/bin
${QP_ROOT}/external/opam_installer.sh --no-backup --fresh
The :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and
use it as an answer to where :command:`opam` should be installed.
-
+
* Install the OCaml compiler
@@ -370,11 +385,11 @@ Docopt
*Docopt* is a Python package defining a command-line interface description language.
-If you have *pip* for Python2, you can do
+If you have *pip* for Python3, you can do
.. code:: bash
- pip2 install --user docopt
+ python3 -m pip install --user docopt
Otherwise,
@@ -385,3 +400,17 @@ Otherwise,
* Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory
+resultsFile
+-----------
+
+*resultsFile* is a Python package to extract data from output files of quantum chemistry
+codes.
+
+If you have *pip* for Python3, you can do
+
+.. code:: bash
+
+ python3 -m pip install --user resultsFile
+
+
+
diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org
new file mode 100644
index 00000000..e5fb24a7
--- /dev/null
+++ b/RELEASE_NOTES.org
@@ -0,0 +1,85 @@
+#+TITLE: Quantum Package Release notes
+
+* Version 2.2
+
+** Changes
+
+ - Python3 replaces Python2
+ - Travis CI uses 3 jobs
+ - Moved Travis scripts into ~travis~ directory
+ - IRPF90 and EZFIO are now git submodules
+ - Now basis sets should be downloaded from basis-set-exchange website
+ - Added ~bse~ in the installable tools
+ - Documentation in ~src/README.rst~
+ - Added two-body reduced density matrix
+ - Added basis set correction
+ - Added CAS-based on-top density functional
+ - Improve PT2 computation for excited-states: Mostly 2x2
+ diagonalization, and some (n+1)x(n+1) diagonalizations
+ - Error bars for stochastic variance and norm of the perturbed wave function
+ - Improve PT2-matching for excited-states
+ - Compute the overlap of PT2 excited states
+ - Renamed SOP into CFG
+ - Improved parallelism in PT2 by splitting tasks
+ - Use max in multi-state PT2 instead of sum for the selection weight
+ - Added seniority
+ - Added excitation_max
+ - More tasks for distribueted Davidson
+ - Random guess vectors in Davidson have zeros to preserve symmetry
+ - Disk-based Davidson when too much memory is required
+ - Fixed bug in DIIS
+ - Fixed bug in molden (Au -> Angs)
+
+*** User interface
+
+ - Added ~qp_basis~ script to install a basis set from the ~bse~
+ command-line tool
+ - Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and
+ ~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
+ large wave functions
+ - Removed ~etc/ninja.rc~
+ - Added flag to specify if the AOs are normalized
+ - Added flag to specify if the primitive Gaussians are normalized
+ - Added ~lin_dep_cutoff~, the cutoff for linear dependencies
+ - Davidson convergence threshold can be adapted from PT2
+ - In ~density_for_dft~, ~no_core_density~ is now a logical
+ - Default for ~weight_selection~ has changed from 2 to 1
+ - Nullify_small_elements in matrices to keep symmetry
+ - Default of density functional changed from LDA to PBE
+ - Added ~no_vvvv_integrals~ flag
+ - Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
+ - Added ~print_energy~
+ - Added ~print_hamiltonian~
+ - Added input for two body RDM
+ - Added keyword ~save_wf_after_selection~
+
+*** Code
+
+ - Many bug fixes
+ - Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
+ - Changed ~occ_pattern~ to ~configuration~
+ - Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
+ - Added possible imaginary part in OCaml MO coefficients
+ - Added ~qp_clean_source_files.sh~ to remove non-ascii characters
+ - Added flag ~is_periodic~ for periodic systems
+ - Possibilities to handle complex integrals and complex MOs
+ - Moved pseuodpotential integrals out of ~ao_one_e_integrals~
+ - Removed Schwarz test and added logical functions
+ ~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
+ - Introduced type for ~pt2_data~
+ - Banned excitations are used with far apart localized MOs
+ - S_z2_Sz is now included in S2
+ - S^2 in single precision
+ - Added Shank function
+ - Added utilities for periodic calculations
+ - Added ~V_ne_psi_energy~
+ - Added ~h_core_guess~ routine
+ - Fixed Laplacians in real space (indices)
+ -
+
+ ao_one_e_integral_zero
+ banned_excitations
+
+
+
+
diff --git a/REPLACE b/REPLACE
index d0b6adce..9485fb2a 100755
--- a/REPLACE
+++ b/REPLACE
@@ -1,153 +1,181 @@
# This file contains all the renamings that occured between qp1 and qp2.
-
-qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
-qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
-qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
-qp_name disk_access_mo_one_integrals --replace="io_mo_one_e_integrals"
-qp_name disk_access_mo_one_integrals --rename="io_mo_one_e_integrals"
-qp_name disk_access_ao_one_integrals --rename="io_ao_one_e_integrals"
+qp_name aa_operator_bielec -r aa_operator_two_e
+qp_name ac_operator_bielec -r ac_operator_two_e
+qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
+qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
+qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
+qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
+qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf
+qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz
+qp_name ao_bielec_integral -r ao_two_e_integral
+qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf
+qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel
+qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz
+qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector
+qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
+qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc
+qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave
+qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp
+qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector
+qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
+qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc
+qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave
+qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
+qp_name ao_integrals_n_e
qp_name ao_mono_elec_integral --rename="ao_one_e_integrals"
-qp_name disk_access_ao_integrals --rename="io_ao_two_e_integrals"
-qp_name disk_access_mo_integrals --rename="io_mo_two_e_integrals"
-qp_name io_mo_integrals --rename="io_mo_two_e_integrals"
-qp_name io_ao_integrals --rename="io_ao_two_e_integrals"
-qp_name read_ao_integrals --rename="read_ao_two_e_integrals"
-qp_name read_mo_integrals --rename="read_mo_two_e_integrals"
-qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
-qp_name write_ao_integrals --rename="write_ao_two_e_integrals"
-qp_name ao_two_e_integrals --rename="ao_two_e_ints"
-qp_name mo_two_e_integrals --rename="mo_two_e_ints"
-qp_name mo_two_e_erf_integrals --rename="mo_two_e_erf_ints"
+qp_name ao_mono_elec_integral --rename=ao_one_e_integrals
+qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
+qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
+qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
+qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
+qp_name ao_nucl_elec_interals -r ao_integrals_n_e
+qp_name ao_nucl_elec_interals -r ao_integrals_n_e
+qp_name a_operator_bielec -r a_operator_two_e
qp_name ao_two_e_erf_integrals --rename="ao_two_e_erf_ints"
-qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
-qp_name mo_tot_num -r mo_num
-qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
-qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
-qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
-qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
-qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
-qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
-qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
-qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
+qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints
+qp_name ao_two_e_integrals --rename="ao_two_e_ints"
+qp_name ao_two_e_integrals --rename=ao_two_e_ints
+qp_name bielec
+qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse
+qp_name bielec_integrals_index -r two_e_integrals_index
+qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
+qp_name bielec -r two-electron
+qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx
+qp_name bielec_tmp_0 -r two_e_tmp_0
+qp_name bielec_tmp_1 -r two_e_tmp_1
+qp_name bielec_tmp_2 -r two_e_tmp_2
+qp_name bielec_tmp_3 -r two_e_tmp_3
+qp_name bielectronic -r two-electron
+qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf
+qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals
+qp_name connected_to_ref_by_mono -r connected_to_ref_by_single
+qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
+qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
+qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
+qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
+qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
+qp_name disk_access_ao_integrals_erf
qp_name disk_access_ao_integrals_erf io_ao_integrals_erf
qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf
+qp_name disk_access_ao_integrals --rename="io_ao_two_e_integrals"
+qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals
+qp_name disk_access_ao_one_integrals --rename="io_ao_one_e_integrals"
+qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals
qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf
-qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
-qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
-qp_name ao_integrals_n_e
-qp_name ao_nucl_elec_interals -r ao_integrals_n_e
-qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
-qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
-qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
-qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
-qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
-qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy
-qp_name disk_access_ao_integrals_erf
-qp_name mo_bielec_integral_jj
-qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
-qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
-qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
-qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
-qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
-qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
-qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
-qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
-qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
-qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
-qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
-qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
-qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
-qp_name mo_mono_elec_integrals -r mo_one_e_integrals
-qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
-qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
-qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
-qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
+qp_name disk_access_mo_integrals --rename="io_mo_two_e_integrals"
+qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals
+qp_name disk_access_mo_one_integrals --rename="io_mo_one_e_integrals"
+qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals
+qp_name disk_access_mo_one_integrals --replace="io_mo_one_e_integrals"
+qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion
+qp_name do_mono_excitation -r do_single_excitation
+qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
+qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
+qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
+qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
+qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
+qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
+qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
+qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
+qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
+qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
+qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
+qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
+qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
+qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
+qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
+qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
+qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
+qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf
+qp_name get_ao_bielec_integral -r get_ao_two_e_integral
+qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero
+qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf
+qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
+qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals
+qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange
+qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
+qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single
+qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange
+qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf
+qp_name get_mo_bielec_integral -r get_two_e_integral
+qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz
+qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii
+qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb
+qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii
+qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii
+qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1
+qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij
+qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf
+qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii
+qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1
+qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij
+qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals
+qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock
+qp_name get_mono_excitation -r get_single_excitation
+qp_name get_mono_excitation_spin
+qp_name get_mono_excitation_spin -r get_single_excitation_spin
+qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
+qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
qp_name give_polynom_mult_center_mono_elec give_polynomial_mult_center_one_e
qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e
-qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
-qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
-qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
-qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
-qp_name i_H_j_monoelec -r i_H_j_one_e
-qp_name get_mo_bielec_integral -r get_two_e_integral
-qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
-qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
-qp_name bielec
-qp_name bielec -r two-electron
-qp_name ao_bielec_integral -r ao_two_e_integral
-qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals
-qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao
-qp_name bielec_tmp_1 -r two_e_tmp_1
-qp_name bielec_tmp_2 -r two_e_tmp_2
-qp_name bielec_tmp_3 -r two_e_tmp_3
-qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index
-qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx
-qp_name bielec_tmp_0 -r two_e_tmp_0
-qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals
-qp_name bielectronic -r two-electron
-qp_name bielec_integrals_index -r two_e_integrals_index
-qp_name mo_bielec_integral -r mo_two_e_integral
-qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij
-qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij
-qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1
-qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb
-qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii
-qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii
-qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals
-qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf
-qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo
-qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf
-qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf
-qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse
-qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf
-qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz
-qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij
-qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1
-qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz
-qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero
-qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf
-qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index
-qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii
-qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii
-qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf
-qp_name i_H_j_bielec -r i_H_j_two_e
-qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
+qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp
+qp_name H_S2_u_0_bielec_nstates_openmp_work_
qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1
qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2
qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3
qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
-qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp
-qp_name ac_operator_bielec -r ac_operator_two_e
-qp_name aa_operator_bielec -r aa_operator_two_e
-qp_name a_operator_bielec -r a_operator_two_e
-qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e
qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int
-qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int #-r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int -r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
-qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf
-qp_name psi_energy_bielec -r psi_energy_two_e
-qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc
-qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector
-qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel
-qp_name get_ao_bielec_integral -r get_ao_two_e_integral
-qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave
-qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz
-qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf
-qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp
-qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave
-qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc
-qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector
-qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao
-qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo
-qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
-qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
-qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
-qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
-qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
-qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
+qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int #-r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
+qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
+qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_
+qp_name i_H_j_bielec -r i_H_j_two_e
+qp_name i_H_j_monoelec -r i_H_j_one_e
+qp_name i_H_j_monoelec -r i_H_j_one_e
+qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
+qp_name i_h_j_mono_spin -r i_h_j_single_spin
+qp_name io_ao_integrals --rename="io_ao_two_e_integrals"
+qp_name io_ao_integrals --rename=io_ao_two_e_integrals
+qp_name io_mo_integrals --rename="io_mo_two_e_integrals"
+qp_name io_mo_integrals --rename=io_mo_two_e_integrals
+qp_name is_connected_to_by_mono -r is_connected_to_by_single
+qp_name i_Wee_j_mono -r i_Wee_j_single
+qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
+qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
+qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
+qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf
+qp_name mo_bielec_integral_jj
+qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
+qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
+qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
+qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
+qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
+qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao
+qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
+qp_name mo_bielec_integral -r mo_two_e_integral
+qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index
+qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
+qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij
+qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index
+qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
+qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
+qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
+qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
+qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
+qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
+qp_name mo_mono_elec_integrals -r mo_one_e_integrals
+qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
+qp_name mono_excitation_wee -r single_excitation_wee
+qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
+qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
+qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
+qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
+qp_name mo_tot_num -r mo_num
+qp_name mo_two_e_erf_integrals --rename="mo_two_e_erf_ints"
+qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints
+qp_name mo_two_e_integrals --rename="mo_two_e_ints"
+qp_name mo_two_e_integrals --rename=mo_two_e_ints
+qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy
qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft
qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r
qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha
@@ -156,682 +184,72 @@ qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft
qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft
qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r
qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index
-qp_name one_body_dm_mo -r one_e_dm_mo
-qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average
qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft
-qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
+qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average
qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft
+qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff
qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft
+qp_name one_body_dm_mo -r one_e_dm_mo
qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index
qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r
qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r
qp_name one_body_spin_density_ao -r one_e_spin_density_ao
qp_name one_body_spin_density_mo -r one_e_spin_density_mo
-qp_name one_electron_energy -r one_e_energy
qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r
qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r
qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r
qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r
-qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
-qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
-qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
-qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
-qp_name save_one_body_dm -r save_one_e_dm
-qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
-qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
-qp_name two_electron_energy -r two_e_energy
-qp_name do_mono_excitation -r do_single_excitation
-qp_name get_mono_excitation -r get_single_excitation
-qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock
-qp_name is_connected_to_by_mono -r is_connected_to_by_single
-qp_name connected_to_ref_by_mono -r connected_to_ref_by_single
-qp_name mono_excitation_wee -r single_excitation_wee
-qp_name get_mono_excitation_spin
-qp_name get_mono_excitation_spin -r get_single_excitation_spin
-qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single
-qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange
-qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange
-qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
-qp_name i_h_j_mono_spin -r i_h_j_single_spin
-qp_name i_Wee_j_mono -r i_Wee_j_single
-
-qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda
-qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda
+qp_name one_electron_energy -r one_e_energy
qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda
+qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda
-qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda
-qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
-
-qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe
-qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe
-qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
+qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda
qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
+qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
+qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda
+qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe
+qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda
+qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda
+qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe
+qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe
+qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda
qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
+qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
+qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
-
-
-qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
-qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
-qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
-qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
-qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals
-qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals
-qp_name ao_mono_elec_integral --rename=ao_one_e_integrals
-qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals
-qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals
-qp_name io_mo_integrals --rename=io_mo_two_e_integrals
-qp_name io_ao_integrals --rename=io_ao_two_e_integrals
-qp_name read_ao_integrals --rename=read_ao_two_e_integrals
-qp_name read_mo_integrals --rename=read_mo_two_e_integrals
-qp_name write_mo_integrals --rename=write_mo_two_e_integrals
-qp_name write_ao_integrals --rename=write_ao_two_e_integrals
-qp_name ao_two_e_integrals --rename=ao_two_e_ints
-qp_name mo_two_e_integrals --rename=mo_two_e_ints
-qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints
-qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints
-qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
-qp_name mo_tot_num -r mo_num
-qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
-qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
-qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
-qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
-qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
-qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
-qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
-qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
-qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf
-qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf
-qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
-qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
-qp_name ao_integrals_n_e
-qp_name ao_nucl_elec_interals -r ao_integrals_n_e
-qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
-qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
-qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
-qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
-qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
-qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy
-qp_name disk_access_ao_integrals_erf
-qp_name mo_bielec_integral_jj
-qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
-qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
-qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
-qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
-qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
-qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
-qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
-qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
-qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
-qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
-qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
-qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
-qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
-qp_name mo_mono_elec_integrals -r mo_one_e_integrals
-qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
-qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
-qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
-qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
-qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e
-qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
-qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
-qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
-qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
-qp_name i_H_j_monoelec -r i_H_j_one_e
-qp_name get_mo_bielec_integral -r get_two_e_integral
-qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
-qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
-qp_name bielec
-qp_name bielec -r two-electron
-qp_name ao_bielec_integral -r ao_two_e_integral
-qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals
-qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao
-qp_name bielec_tmp_1 -r two_e_tmp_1
-qp_name bielec_tmp_2 -r two_e_tmp_2
-qp_name bielec_tmp_3 -r two_e_tmp_3
-qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index
-qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx
-qp_name bielec_tmp_0 -r two_e_tmp_0
-qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals
-qp_name bielectronic -r two-electron
-qp_name bielec_integrals_index -r two_e_integrals_index
-qp_name mo_bielec_integral -r mo_two_e_integral
-qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij
-qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij
-qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1
-qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb
-qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii
-qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii
-qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals
-qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf
-qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo
-qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf
-qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf
-qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse
-qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf
-qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz
-qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij
-qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1
-qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz
-qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero
-qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf
-qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index
-qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii
-qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii
-qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf
-qp_name i_H_j_bielec -r i_H_j_two_e
-qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
-qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1
-qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2
-qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3
-qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
-qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp
-qp_name ac_operator_bielec -r ac_operator_two_e
-qp_name aa_operator_bielec -r aa_operator_two_e
-qp_name a_operator_bielec -r a_operator_two_e
-qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e
-qp_name H_S2_u_0_bielec_nstates_openmp_work_
-qp_name H_S2_u_0_bielec_nstates_openmp_work_
-qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_
-qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf
-qp_name psi_energy_bielec -r psi_energy_two_e
-qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc
-qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector
-qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel
-qp_name get_ao_bielec_integral -r get_ao_two_e_integral
-qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave
-qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz
-qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf
-qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp
-qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave
-qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc
-qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector
-qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao
-qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo
-qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
-qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
-qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
-qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
-qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
-qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
-qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft
-qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r
-qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha
-qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta
-qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft
-qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft
-qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r
-qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index
-qp_name one_body_dm_mo -r one_e_dm_mo
-qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
-qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average
-qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft
-qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
-qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average
-qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft
-qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff
-qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft
-qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index
-qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r
-qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r
-qp_name one_body_spin_density_ao -r one_e_spin_density_ao
-qp_name one_body_spin_density_mo -r one_e_spin_density_mo
-qp_name one_electron_energy -r one_e_energy
-qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r
-qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r
-qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r
-qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r
-qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
-qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
-qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
-qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
-qp_name save_one_body_dm -r save_one_e_dm
-qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
-qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
-qp_name two_electron_energy -r two_e_energy
-qp_name do_mono_excitation -r do_single_excitation
-qp_name get_mono_excitation -r get_single_excitation
-qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock
-qp_name is_connected_to_by_mono -r is_connected_to_by_single
-qp_name connected_to_ref_by_mono -r connected_to_ref_by_single
-qp_name mono_excitation_wee -r single_excitation_wee
-qp_name get_mono_excitation_spin
-qp_name get_mono_excitation_spin -r get_single_excitation_spin
-qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single
-qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange
-qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange
-qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
-qp_name i_h_j_mono_spin -r i_h_j_single_spin
-qp_name i_Wee_j_mono -r i_Wee_j_single
-qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda
-qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda
-qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda
-qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda
-qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda
-qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
-qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe
-qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe
-qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
-qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
-qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
-qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
-qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
-qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
-qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
-qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
-qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals
-qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals
-qp_name ao_mono_elec_integral --rename=ao_one_e_integrals
-qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals
-qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals
-qp_name io_mo_integrals --rename=io_mo_two_e_integrals
-qp_name io_ao_integrals --rename=io_ao_two_e_integrals
-qp_name read_ao_integrals --rename=read_ao_two_e_integrals
-qp_name read_mo_integrals --rename=read_mo_two_e_integrals
-qp_name write_mo_integrals --rename=write_mo_two_e_integrals
-qp_name write_ao_integrals --rename=write_ao_two_e_integrals
-qp_name ao_two_e_integrals --rename=ao_two_e_ints
-qp_name mo_two_e_integrals --rename=mo_two_e_ints
-qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints
-qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints
-qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
-qp_name mo_tot_num -r mo_num
-qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
-qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
-qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
-qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
-qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
-qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
-qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
-qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
-qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf
-qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf
-qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
-qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
-qp_name ao_integrals_n_e
-qp_name ao_nucl_elec_interals -r ao_integrals_n_e
-qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
-qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
-qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
-qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
-qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
-qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy
-qp_name disk_access_ao_integrals_erf
-qp_name mo_bielec_integral_jj
-qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
-qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
-qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
-qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
-qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
-qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
-qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
-qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
-qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
-qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
-qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
-qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
-qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
-qp_name mo_mono_elec_integrals -r mo_one_e_integrals
-qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
-qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
-qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
-qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
-qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e
-qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
-qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
-qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
-qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
-qp_name i_H_j_monoelec -r i_H_j_one_e
-qp_name get_mo_bielec_integral -r get_two_e_integral
-qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
-qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
-qp_name bielec
-qp_name bielec -r two-electron
-qp_name ao_bielec_integral -r ao_two_e_integral
-qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals
-qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao
-qp_name bielec_tmp_1 -r two_e_tmp_1
-qp_name bielec_tmp_2 -r two_e_tmp_2
-qp_name bielec_tmp_3 -r two_e_tmp_3
-qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index
-qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx
-qp_name bielec_tmp_0 -r two_e_tmp_0
-qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals
-qp_name bielectronic -r two-electron
-qp_name bielec_integrals_index -r two_e_integrals_index
-qp_name mo_bielec_integral -r mo_two_e_integral
-qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij
-qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij
-qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1
-qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb
-qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii
-qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii
-qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals
-qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf
-qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo
-qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf
-qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf
-qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse
-qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf
-qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz
-qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij
-qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1
-qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz
-qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero
-qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf
-qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index
-qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii
-qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii
-qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf
-qp_name i_H_j_bielec -r i_H_j_two_e
-qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
-qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1
-qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2
-qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3
-qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
-qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp
-qp_name ac_operator_bielec -r ac_operator_two_e
-qp_name aa_operator_bielec -r aa_operator_two_e
-qp_name a_operator_bielec -r a_operator_two_e
-qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e
-qp_name H_S2_u_0_bielec_nstates_openmp_work_
-qp_name H_S2_u_0_bielec_nstates_openmp_work_
-qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_
-qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf
-qp_name psi_energy_bielec -r psi_energy_two_e
-qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc
-qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector
-qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel
-qp_name get_ao_bielec_integral -r get_ao_two_e_integral
-qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave
-qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz
-qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf
-qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp
-qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave
-qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc
-qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector
-qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao
-qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo
-qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
-qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
-qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
-qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
-qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
-qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
-qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft
-qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r
-qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha
-qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta
-qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft
-qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft
-qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r
-qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index
-qp_name one_body_dm_mo -r one_e_dm_mo
-qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
-qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average
-qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft
-qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
-qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average
-qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft
-qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff
-qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft
-qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index
-qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r
-qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r
-qp_name one_body_spin_density_ao -r one_e_spin_density_ao
-qp_name one_body_spin_density_mo -r one_e_spin_density_mo
-qp_name one_electron_energy -r one_e_energy
-qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r
-qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r
-qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r
-qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r
-qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
-qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
-qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
-qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
-qp_name save_one_body_dm -r save_one_e_dm
-qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
-qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
-qp_name two_electron_energy -r two_e_energy
-qp_name do_mono_excitation -r do_single_excitation
-qp_name get_mono_excitation -r get_single_excitation
-qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock
-qp_name is_connected_to_by_mono -r is_connected_to_by_single
-qp_name connected_to_ref_by_mono -r connected_to_ref_by_single
-qp_name mono_excitation_wee -r single_excitation_wee
-qp_name get_mono_excitation_spin
-qp_name get_mono_excitation_spin -r get_single_excitation_spin
-qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single
-qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange
-qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange
-qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
-qp_name i_h_j_mono_spin -r i_h_j_single_spin
-qp_name i_Wee_j_mono -r i_Wee_j_single
-qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda
-qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda
-qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda
-qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda
-qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda
-qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
-qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe
-qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe
-qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
-qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
-qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
-qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
-qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
-qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
-qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
-qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
-qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals
-qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals
-qp_name ao_mono_elec_integral --rename=ao_one_e_integrals
-qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals
-qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals
-qp_name io_mo_integrals --rename=io_mo_two_e_integrals
-qp_name io_ao_integrals --rename=io_ao_two_e_integrals
-qp_name read_ao_integrals --rename=read_ao_two_e_integrals
-qp_name read_mo_integrals --rename=read_mo_two_e_integrals
-qp_name write_mo_integrals --rename=write_mo_two_e_integrals
-qp_name write_ao_integrals --rename=write_ao_two_e_integrals
-qp_name ao_two_e_integrals --rename=ao_two_e_ints
-qp_name mo_two_e_integrals --rename=mo_two_e_ints
-qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints
-qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints
-qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
-qp_name mo_tot_num -r mo_num
-qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
-qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
-qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
-qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
-qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
-qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
-qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
-qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
-qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
-qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf
-qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf
-qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
-qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
-qp_name ao_integrals_n_e
-qp_name ao_nucl_elec_interals -r ao_integrals_n_e
-qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
-qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
-qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
-qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
-qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
-qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy
-qp_name disk_access_ao_integrals_erf
-qp_name mo_bielec_integral_jj
-qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
-qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
-qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
-qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
-qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
-qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
-qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
-qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
-qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
-qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
-qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
-qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
-qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
-qp_name mo_mono_elec_integrals -r mo_one_e_integrals
-qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
-qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
-qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
-qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
-qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e
-qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
-qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
-qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
-qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
-qp_name i_H_j_monoelec -r i_H_j_one_e
-qp_name get_mo_bielec_integral -r get_two_e_integral
-qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
-qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
-qp_name bielec
-qp_name bielec -r two-electron
-qp_name ao_bielec_integral -r ao_two_e_integral
-qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals
-qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao
-qp_name bielec_tmp_1 -r two_e_tmp_1
-qp_name bielec_tmp_2 -r two_e_tmp_2
-qp_name bielec_tmp_3 -r two_e_tmp_3
-qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index
-qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx
-qp_name bielec_tmp_0 -r two_e_tmp_0
-qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals
-qp_name bielectronic -r two-electron
-qp_name bielec_integrals_index -r two_e_integrals_index
-qp_name mo_bielec_integral -r mo_two_e_integral
-qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij
-qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij
-qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1
-qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb
-qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii
-qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii
-qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals
-qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf
-qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo
-qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf
-qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf
-qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse
-qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf
-qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz
-qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij
-qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1
-qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz
-qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero
-qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf
-qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index
-qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii
-qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii
-qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf
-qp_name i_H_j_bielec -r i_H_j_two_e
-qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
-qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1
-qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2
-qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3
-qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
-qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp
-qp_name ac_operator_bielec -r ac_operator_two_e
-qp_name aa_operator_bielec -r aa_operator_two_e
-qp_name a_operator_bielec -r a_operator_two_e
-qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e
-qp_name H_S2_u_0_bielec_nstates_openmp_work_
-qp_name H_S2_u_0_bielec_nstates_openmp_work_
-qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_
-qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf
-qp_name psi_energy_bielec -r psi_energy_two_e
-qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc
-qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector
-qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel
-qp_name get_ao_bielec_integral -r get_ao_two_e_integral
-qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave
-qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz
-qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf
-qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp
-qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave
-qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc
-qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector
-qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao
-qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo
-qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
-qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
-qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
-qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
-qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
-qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
-qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft
-qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r
-qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha
-qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta
-qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft
-qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft
-qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r
-qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index
-qp_name one_body_dm_mo -r one_e_dm_mo
-qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
-qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average
-qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft
-qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
-qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average
-qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft
-qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff
-qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft
-qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index
-qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r
-qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r
-qp_name one_body_spin_density_ao -r one_e_spin_density_ao
-qp_name one_body_spin_density_mo -r one_e_spin_density_mo
-qp_name one_electron_energy -r one_e_energy
-qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r
-qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r
-qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r
-qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r
-qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
-qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
-qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
-qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
-qp_name save_one_body_dm -r save_one_e_dm
-qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
-qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
-qp_name two_electron_energy -r two_e_energy
-qp_name do_mono_excitation -r do_single_excitation
-qp_name get_mono_excitation -r get_single_excitation
-qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock
-qp_name is_connected_to_by_mono -r is_connected_to_by_single
-qp_name connected_to_ref_by_mono -r connected_to_ref_by_single
-qp_name mono_excitation_wee -r single_excitation_wee
-qp_name get_mono_excitation_spin
-qp_name get_mono_excitation_spin -r get_single_excitation_spin
-qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single
-qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange
-qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange
-qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
-qp_name i_h_j_mono_spin -r i_h_j_single_spin
-qp_name i_Wee_j_mono -r i_Wee_j_single
-qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda
-qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda
-qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda
-qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda
-qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda
-qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
-qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe
-qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe
-qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
-qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
-qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion
+qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy
+qp_name ref_bitmask_e_n_energy -r ref_bitmask_n_e_energy
+qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e
+qp_name write_ao_integrals_e_n -r write_ao_integrals_n_e
+qp_name psi_energy_bielec -r psi_energy_two_e
+qp_name read_ao_integrals --rename="read_ao_two_e_integrals"
+qp_name read_ao_integrals --rename=read_ao_two_e_integrals
+qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
+qp_name read_mo_integrals --rename="read_mo_two_e_integrals"
+qp_name read_mo_integrals --rename=read_mo_two_e_integrals
+qp_name ref_bitmask_e_n_energy -r ref_bitmask_n_e_energy
+qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo
+qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao
+qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo
+qp_name save_one_body_dm -r save_one_e_dm
+qp_name two_electron_energy -r two_e_energy
+qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e
+qp_name write_ao_integrals --rename="write_ao_two_e_integrals"
+qp_name write_ao_integrals --rename=write_ao_two_e_integrals
+qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
+qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
+qp_name write_mo_integrals --rename=write_mo_two_e_integrals
+qp_name io_mo_integrals_e_n -r io_mo_integrals_n_e
+qp_name write_mo_integrals_e_n -r write_mo_integrals_n_e
+qp_name read_mo_integrals_e_n -r read_mo_integrals_n_e
+qp_name mo_integrals_e_n -r mo_integrals_n_e
+qp_name ezfio_get_mo_one_e_ints_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_mo_integrals_n_e
+qp_name ezfio_set_mo_one_e_ints_mo_integrals_e_n -r ezfio_set_mo_one_e_ints_mo_integrals_n_e
+qp_name ezfio_has_mo_one_e_ints_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_mo_integrals_n_e
+qp_name ezfio_has_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_io_mo_integrals_n_e
+qp_name ezfio_get_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_io_mo_integrals_n_e
diff --git a/TODO b/TODO
deleted file mode 100644
index abdb618f..00000000
--- a/TODO
+++ /dev/null
@@ -1,43 +0,0 @@
-# qpsh
-
-* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
-
-# Exterieur
-
-* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
-* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
-* Format Fchk (gaussian)
-
-# Tests:
-
-* Extrapolation
-* DFT
-
-
-# User doc:
-
- * Mettre le mp2 comme exercice
- * Interfaces : molden/fcidump
-
-# Programmers doc:
-
- * Example : Simple Hartree-Fock program from scratch
- * Examples : subroutine example_module
-
-# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef
-
-# Config file for Cray
-
-# Documentation de /etc
-
-Ajouter les symetries dans devel
-
-IMPORTANT:
-
-Davidson Diagonalization
-------------------------
-
- Not enough memory: aborting in davidson_diag_hjj_sjj
-
-
-qp man does not find the programs in external plugins
diff --git a/bin/qp_basis b/bin/qp_basis
new file mode 100755
index 00000000..8722205b
--- /dev/null
+++ b/bin/qp_basis
@@ -0,0 +1,54 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+
+"""
+Installs basis sets in the data directory from Basis Set Exchange.
+
+Usage:
+ qp_basis list
+ qp_basis get BSE_BASIS
+ qp_basis install BSE_BASIS QP_BASIS
+
+
+"""
+
+
+import sys
+import os
+import subprocess
+
+try:
+ from docopt import docopt
+ from qp_path import QP_ROOT
+except ImportError:
+ print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
+ print("(`source ${QP_ROOT}/quantum_package.rc`)")
+ sys.exit(1)
+
+
+def main(arguments):
+ """Main function"""
+
+ if arguments["list"]:
+ os.system("bse list-basis-sets")
+
+ elif arguments["install"]:
+ bse_basis = arguments["BSE_BASIS"]
+ qp_basis = arguments["QP_BASIS"]
+ for character in """"[]{}()*&%$#!;:,<>?'|\\""":
+ if character in qp_basis:
+ print("Invalid character %s in QP_BASIS"%character)
+ sys.exit(1)
+ path = QP_ROOT+"/data/basis/"+qp_basis
+ os.system("bse get-basis --unc-spdf '%s' gamess_us > %s"%(bse_basis, path))
+
+ elif arguments["get"]:
+ bse_basis = arguments["BSE_BASIS"]
+ os.system("bse get-basis --unc-spdf '%s' gamess_us"%(bse_basis))
+
+
+if __name__ == '__main__':
+ ARGS = docopt(__doc__)
+ main(ARGS)
+
+
diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio
index 30faa686..cbc81032 100755
--- a/bin/qp_convert_output_to_ezfio
+++ b/bin/qp_convert_output_to_ezfio
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
convert output of GAMESS/GAU$$IAN to ezfio
@@ -22,7 +22,7 @@ try:
QP_ROOT = os.environ["QP_ROOT"]
QP_EZFIO = os.environ["QP_EZFIO"]
except KeyError:
- print "Error: QP_ROOT environment variable not found."
+ print("Error: QP_ROOT environment variable not found.")
sys.exit(1)
else:
sys.path = [QP_EZFIO + "/Python",
@@ -30,10 +30,11 @@ else:
QP_ROOT + "/install",
QP_ROOT + "/scripts"] + sys.path
+from resultsFile import *
try:
from resultsFile import *
except:
- print "Error: resultsFile Python library not installed"
+ print("Error: resultsFile Python library not installed")
sys.exit(1)
@@ -48,17 +49,17 @@ def write_ezfio(res, filename):
# |_ | _ _ _|_ ._ _ ._ _
# |_ | (/_ (_ |_ | (_) | | _>
#
- print "Electrons\t...\t",
+ print("Electrons\t...\t", end=' ')
ezfio.set_electrons_elec_alpha_num(res.num_alpha)
ezfio.set_electrons_elec_beta_num(res.num_beta)
- print "OK"
+ print("OK")
#
# |\ | _ | _ o
# | \| |_| (_ | (/_ |
#
- print "Nuclei\t\t...\t",
+ print("Nuclei\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
@@ -93,24 +94,23 @@ def write_ezfio(res, filename):
# Transformt H1 into H
import re
- p = re.compile(ur'(\d*)$')
+ p = re.compile(r'(\d*)$')
label = [p.sub("", x.name).capitalize() for x in res.geometry]
ezfio.set_nuclei_nucl_label(label)
ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
- print "OK"
+ print("OK")
# _
# /\ _ _ |_) _. _ o _
# /--\ (_) _> |_) (_| _> | _>
#
- print "AOS\t\t...\t",
+ print("AOS\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
- import string
at = []
num_prim = []
power_x = []
@@ -131,9 +131,9 @@ def write_ezfio(res, filename):
at.append(i + 1)
num_prim.append(len(b.prim))
s = b.sym
- power_x.append(string.count(s, "x"))
- power_y.append(string.count(s, "y"))
- power_z.append(string.count(s, "z"))
+ power_x.append(str.count(s, "x"))
+ power_y.append(str.count(s, "y"))
+ power_z.append(str.count(s, "z"))
coefficient.append(b.coef)
exponent.append([p.expo for p in b.prim])
@@ -175,14 +175,14 @@ def write_ezfio(res, filename):
ezfio.set_ao_basis_ao_expo(expo)
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
- print "OK"
+ print("OK")
# _
# |\/| _ _ |_) _. _ o _
# | | (_) _> |_) (_| _> | _>
#
- print "MOS\t\t...\t",
+ print("MOS\t\t...\t", end=' ')
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
@@ -205,9 +205,9 @@ def write_ezfio(res, filename):
virtual = []
active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))]
- closed = map(lambda x: x[1], closed)
- active = map(lambda x: x[1], active)
- virtual = map(lambda x: x[1], virtual)
+ closed = [x[1] for x in closed]
+ active = [x[1] for x in active]
+ virtual = [x[1] for x in virtual]
MOindices = closed + active + virtual
MOs = []
@@ -223,7 +223,7 @@ def write_ezfio(res, filename):
MOmap[i] = MOindices.index(i)
energies = []
- for i in xrange(mo_num):
+ for i in range(mo_num):
energies.append(MOs[i].eigenvalue)
if res.occ_num is not None:
@@ -237,11 +237,11 @@ def write_ezfio(res, filename):
MoMatrix = []
sym0 = [i.sym for i in res.mo_sets[MO_type]]
sym = [i.sym for i in res.mo_sets[MO_type]]
- for i in xrange(len(sym)):
+ for i in range(len(sym)):
sym[MOmap[i]] = sym0[i]
MoMatrix = []
- for i in xrange(len(MOs)):
+ for i in range(len(MOs)):
m = MOs[i]
for coef in m.vector:
MoMatrix.append(coef)
@@ -256,10 +256,10 @@ def write_ezfio(res, filename):
ezfio.set_mo_basis_mo_num(mo_num)
ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_coef(MoMatrix)
- print "OK"
+ print("OK")
- print "Pseudos\t\t...\t",
+ print("Pseudos\t\t...\t", end=' ')
try:
lmax = 0
nucl_charge_remove = []
@@ -327,7 +327,7 @@ def write_ezfio(res, filename):
else:
ezfio.set_pseudo_do_pseudo(True)
- print "OK"
+ print("OK")
@@ -335,7 +335,7 @@ def write_ezfio(res, filename):
def get_full_path(file_path):
file_path = os.path.expanduser(file_path)
file_path = os.path.expandvars(file_path)
- file_path = os.path.abspath(file_path)
+# file_path = os.path.abspath(file_path)
return file_path
@@ -354,15 +354,15 @@ if __name__ == '__main__':
except:
raise
else:
- print FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0]
+ print(FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0])
write_ezfio(RES_FILE, EZFIO_FILE)
sys.stdout.flush()
if os.system("qp_run save_ortho_mos "+EZFIO_FILE) != 0:
- print """Warning: You need to run
+ print("""Warning: You need to run
qp run save_ortho_mos
to be sure your MOs will be orthogonal, which is not the case when
-the MOs are read from output files (not enough precision in output)."""
+the MOs are read from output files (not enough precision in output).""")
diff --git a/bin/qp_name b/bin/qp_name
index f0551652..e13b9a5d 100755
--- a/bin/qp_name
+++ b/bin/qp_name
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
Displays the names of all the files in which the provider/subroutine/function
@@ -30,7 +30,7 @@ try:
from docopt import docopt
from qp_path import QP_SRC, QP_ROOT
except ImportError:
- print "source .quantum_package.rc"
+ print("source quantum_package.rc")
raise
@@ -38,7 +38,7 @@ def main(arguments):
"""Main function"""
# Check that name exist in */IRPF90_man
- print "Checking that name exists..."
+ print("Checking that name exists...")
all_modules = os.listdir(QP_SRC)
f = arguments[""]+".l"
@@ -52,21 +52,21 @@ def main(arguments):
if found: break
if not found:
- print "Error:"
- print "The variable/subroutine/function \""+arguments[""] \
- + "\" was not found in the sources."
- print "Did you compile the code at the root?"
- print "Continue? [y/N] ",
+ print("Error:")
+ print("The variable/subroutine/function \""+arguments[""] \
+ + "\" was not found in the sources.")
+ print("Did you compile the code at the root?")
+ print("Continue? [y/N] ", end=' ')
cont = sys.stdin.read(1).strip() in ["y", "Y"]
if not cont:
- print "Aborted"
+ print("Aborted")
sys.exit(1)
# Now search in all the files
if arguments["--rename"]:
- print "Replacing..."
+ print("Replacing...")
else:
- print "Searching..."
+ print("Searching...")
name = re.compile(r"\b"+arguments[""]+r"\b", re.IGNORECASE)
@@ -84,15 +84,15 @@ def main(arguments):
with open(filename, "r") as f:
f_in = f.read()
if name.search(f_in):
- print filename
+ print(filename)
if arguments["--rename"]:
f_new = name.sub(arguments["--rename"], f_in)
with open(filename, "w") as f:
f.write(f_new)
- print "Done"
+ print("Done")
with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f:
- print >>f, "qp_name "+" ".join(sys.argv[1:])
+ print("qp_name "+" ".join(sys.argv[1:]), file=f)
diff --git a/bin/qp_plugins b/bin/qp_plugins
index b32f907f..ef0f5a45 100755
--- a/bin/qp_plugins
+++ b/bin/qp_plugins
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Usage:
@@ -43,9 +43,9 @@ try:
from module_handler import get_l_module_descendant
from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
except ImportError:
- print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
- print "(`source ${QP_ROOT}/quantum_package.rc`)"
- print sys.exit(1)
+ print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
+ print("(`source ${QP_ROOT}/quantum_package.rc`)")
+ print(sys.exit(1))
def save_new_module(path, l_child):
@@ -58,7 +58,7 @@ def save_new_module(path, l_child):
try:
os.makedirs(path)
except OSError:
- print "The module ({0}) already exists...".format(path)
+ print("The module ({0}) already exists...".format(path))
sys.exit(1)
with open(os.path.join(path, "NEED"), "w") as f:
@@ -105,7 +105,7 @@ def main(arguments):
if arguments["list"]:
if arguments["--repositories"]:
for repo in get_repositories():
- print repo
+ print(repo)
else:
# Search in QP_PLUGINS all directories with a NEED file
@@ -121,7 +121,7 @@ def main(arguments):
for (x, y) in l_tmp:
d_tmp[x] = y
repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
- l_repository = d_tmp.keys()
+ l_repository = list(d_tmp.keys())
if l_repository == []:
l_result = []
else:
@@ -142,7 +142,7 @@ def main(arguments):
l_result = [f for f in l_plugins if f not in l_installed]
for module in sorted(l_result):
- print "%-30s %-30s"%(module, repo_of_plugin[module])
+ print("%-30s %-30s"%(module, repo_of_plugin[module]))
if arguments["create"]:
@@ -159,29 +159,29 @@ def main(arguments):
path = os.path.join(QP_PLUGINS, repository, name)
- print "Created plugin:"
- print path, '\n'
+ print("Created plugin:")
+ print(path, '\n')
for children in l_children:
if children not in m_instance.dict_descendant:
- print "Error: {0} is not a valid module.".format(children)
+ print("Error: {0} is not a valid module.".format(children))
sys.exit(1)
- print "Needed modules:"
- print l_children, '\n'
+ print("Needed modules:")
+ print(l_children, '\n')
- print "This corresponds to using the following modules:"
- print l_children + m_instance.l_descendant_unique(l_children), '\n'
+ print("This corresponds to using the following modules:")
+ print(l_children + m_instance.l_descendant_unique(l_children), '\n')
- print "Which is reduced to:"
+ print("Which is reduced to:")
l_child_reduce = m_instance.l_reduce_tree(l_children)
- print l_child_reduce, '\n'
+ print(l_child_reduce, '\n')
- print "Installation",
+ print("Installation", end=' ')
save_new_module(path, l_child_reduce)
- print " [ OK ]"
- print ""
+ print(" [ OK ]")
+ print("")
arguments["create"] = False
arguments["install"] = True
main(arguments)
@@ -228,7 +228,7 @@ def main(arguments):
for (x, y) in [os.path.split(f) for f in l_tmp]:
d_repo_of_plugin[y] = x
d_repo[x] = None
- l_repository = d_repo.keys()
+ l_repository = list(d_repo.keys())
d_plugin = get_dict_child(l_repository)
@@ -236,7 +236,7 @@ def main(arguments):
d_child.update(d_plugin)
normalize_case = {}
- for name in d_local.keys() + d_plugin.keys():
+ for name in list(d_local.keys()) + list(d_plugin.keys()):
normalize_case[name.lower()] = name
l_name = [normalize_case[name.lower()] for name in arguments[""]]
@@ -244,7 +244,7 @@ def main(arguments):
for name in l_name:
if name in d_local:
- print "{0} Is already installed".format(name)
+ print("{0} Is already installed".format(name))
l_module_descendant = get_l_module_descendant(d_child, l_name)
@@ -252,10 +252,10 @@ def main(arguments):
if l_module_to_cp:
- print "Required dependencies:"
- print l_module_to_cp
+ print("Required dependencies:")
+ print(l_module_to_cp)
- print "Installation...",
+ print("Installation...", end=' ')
for module_to_cp in l_module_to_cp:
src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
@@ -269,10 +269,10 @@ def main(arguments):
subprocess.check_call([install])
os.chdir(wd)
except OSError:
- print "The src directory is broken. Please remove %s" % des
+ print("The src directory is broken. Please remove %s" % des)
raise
subprocess.check_call(["qp_create_ninja", "update"])
- print "[ OK ]"
+ print("[ OK ]")
elif arguments["uninstall"]:
@@ -285,17 +285,17 @@ def main(arguments):
l_failed = [name for name in l_name if name not in d_local]
if l_failed:
- print "Plugins not installed:"
+ print("Plugins not installed:")
for name in sorted(l_failed):
- print "%s" % name
+ print("%s" % name)
sys.exit(1)
l_name_to_remove = l_name + \
[module for module in m_instance.l_module \
for name in l_name if name in d_descendant[module]]
- print "Removing plugins:"
- print l_name_to_remove
+ print("Removing plugins:")
+ print(l_name_to_remove)
for module in set(l_name_to_remove):
@@ -310,7 +310,7 @@ def main(arguments):
try:
os.unlink(os.path.join(QP_SRC, module))
except OSError:
- print "%s is a core module which can't be removed" % module
+ print("%s is a core module which can't be removed" % module)
elif arguments["update"]:
@@ -321,7 +321,7 @@ def main(arguments):
l_repositories = get_repositories()
for repo in l_repositories:
- print "Updating ", repo
+ print("Updating ", repo)
os.chdir(os.path.join(QP_PLUGINS,repo))
git_cmd=["git", "pull"]
subprocess.check_call(git_cmd)
diff --git a/bin/qp_reset b/bin/qp_reset
index b8c07adf..74dd1f78 100755
--- a/bin/qp_reset
+++ b/bin/qp_reset
@@ -95,6 +95,8 @@ qp set_file $ezfio
if [[ $dets -eq 1 ]] ; then
rm --force -- ${ezfio}/determinants/n_det
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
+ rm --force -- ${ezfio}/determinants/n_det_qp_edit
+ rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
fi
if [[ $mos -eq 1 ]] ; then
@@ -110,7 +112,7 @@ qp_edit --check ${ezfio}
if [[ $mos -eq 1 ]] ; then
qp set mo_two_e_ints io_mo_two_e_integrals None
- qp set mo_one_e_ints io_mo_integrals_e_n None
+ qp set mo_one_e_ints io_mo_integrals_n_e None
qp set mo_one_e_ints io_mo_integrals_kinetic None
qp set mo_one_e_ints io_mo_integrals_pseudo None
qp set mo_one_e_ints io_mo_one_e_integrals None
diff --git a/bin/qp_set_frozen_core b/bin/qp_set_frozen_core
index 25b450dd..879c71de 100755
--- a/bin/qp_set_frozen_core
+++ b/bin/qp_set_frozen_core
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
@@ -49,7 +49,7 @@ import os.path
try:
import qp_path
except ImportError:
- print "source .quantum_package.rc"
+ print("source quantum_package.rc")
raise
from docopt import docopt
@@ -102,7 +102,7 @@ def main(arguments):
mo_num = ezfio.mo_basis_mo_num
if arguments["--query"]:
- print n_frozen
+ print(n_frozen)
sys.exit(0)
if n_frozen == 0:
diff --git a/bin/qp_set_frozen_large_core b/bin/qp_set_frozen_large_core
index cce5ca70..92df4118 100755
--- a/bin/qp_set_frozen_large_core
+++ b/bin/qp_set_frozen_large_core
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
"""
@@ -23,7 +23,7 @@ import os.path
try:
import qp_path
except ImportError:
- print "source .quantum_package.rc"
+ print("source quantum_package.rc")
raise
from docopt import docopt
@@ -62,7 +62,7 @@ def main(arguments):
mo_num = ezfio.mo_basis_mo_num
if arguments["--query"]:
- print n_frozen
+ print(n_frozen)
sys.exit(0)
if n_frozen == 0:
diff --git a/bin/qp_test b/bin/qp_test
index e1730cc8..67b3ea02 100755
--- a/bin/qp_test
+++ b/bin/qp_test
@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
@@ -21,8 +21,8 @@ try:
from docopt import docopt
from qp_path import QP_SRC, QP_TESTS
except ImportError:
- print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
- print "(`source ${QP_ROOT}/quantum_package.rc`)"
+ print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
+ print("(`source ${QP_ROOT}/quantum_package.rc`)")
sys.exit(1)
@@ -54,11 +54,11 @@ def main(arguments):
os.chdir(QP_TESTS)
for bats_file in l_bats:
- print ""
- print "-~-~-~-~-~-~"
- print ""
- print "Running tests for %s"%(bats_file)
- print ""
+ print("")
+ print("-~-~-~-~-~-~")
+ print("")
+ print("Running tests for %s"%(bats_file))
+ print("")
if arguments["-v"]:
p = None
if arguments["TEST"]:
@@ -66,7 +66,7 @@ def main(arguments):
else:
test = ""
try:
- os.system(test+" python2 bats_to_sh.py "+bats_file+
+ os.system(test+" python3 bats_to_sh.py "+bats_file+
"| bash")
except:
if p:
diff --git a/config/gfortran.cfg b/config/gfortran.cfg
index f561fcb7..342acae9 100644
--- a/config/gfortran.cfg
+++ b/config/gfortran.cfg
@@ -10,10 +10,10 @@
#
#
[COMMON]
-FC : gfortran -ffree-line-length-none -I . -fPIC
-LAPACK_LIB : -lblas -llapack
+FC : gfortran -g -ffree-line-length-none -I . -fPIC
+LAPACK_LIB : -lblas -llapack
IRPF90 : irpf90
-IRPF90_FLAGS : --ninja --align=32
+IRPF90_FLAGS : --ninja --align=32 --assert
# Global options
################
@@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32
# 0 : Deactivate
#
[OPTION]
-MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
@@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
-FCFLAGS : -Ofast -msse4.2
+FCFLAGS : -Ofast
# Profiling flags
#################
@@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
-FCFLAGS : -fcheck=all -g
+FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
# OpenMP flags
#################
diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg
index 0acb5fa5..342acae9 100644
--- a/config/gfortran_debug.cfg
+++ b/config/gfortran_debug.cfg
@@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
-FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized
+FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
# OpenMP flags
#################
diff --git a/config/ifort_avx.cfg b/config/ifort_avx.cfg
index 7a13348c..d689050e 100644
--- a/config/ifort_avx.cfg
+++ b/config/ifort_avx.cfg
@@ -9,14 +9,14 @@
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
-IRPF90_FLAGS : --ninja --align=32
+IRPF90_FLAGS : --ninja --align=32
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
-#
+#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@@ -32,14 +32,14 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
-FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g
+FCFLAGS : -xAVX -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
-FCFLAGS : -xSSE4.2 -O2 -ip -ftz
+FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
diff --git a/config/ifort_avx_mpi.cfg b/config/ifort_avx_mpi.cfg
index 550dbf91..9a839e66 100644
--- a/config/ifort_avx_mpi.cfg
+++ b/config/ifort_avx_mpi.cfg
@@ -9,14 +9,14 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
-IRPF90_FLAGS : --ninja --align=32 -DMPI
+IRPF90_FLAGS : --ninja --align=32 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
-#
+#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
-FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g -traceback
+FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
-FCFLAGS : -march=corei7 -O2 -ip -ftz
+FCFLAGS : -march=corei7 -O2 -ip -ftz
# Debugging flags
diff --git a/config/ifort_debug.cfg b/config/ifort_debug.cfg
index 32e4d895..f2fbf8ce 100644
--- a/config/ifort_debug.cfg
+++ b/config/ifort_debug.cfg
@@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
-FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
+FCFLAGS : -msse4.2 -O2 -ip -ftz -g
# Profiling flags
@@ -40,7 +40,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
#
[PROFILE]
FC : -p -g
-FCFLAGS : -xSSE4.2 -O2 -ip -ftz
+FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
@@ -50,11 +50,11 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
-# -xSSE2 : Valgrind needs a very simple x86 executable
+# -msse4.2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
-FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone
+FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
# OpenMP flags
diff --git a/config/ifort_mpi.cfg b/config/ifort_mpi.cfg
index 5c3b1782..57087847 100644
--- a/config/ifort_mpi.cfg
+++ b/config/ifort_mpi.cfg
@@ -9,14 +9,14 @@
FC : mpiifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
-IRPF90_FLAGS : --ninja --align=32 -DMPI
+IRPF90_FLAGS : --ninja --align=32 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
-#
+#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
@@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
-FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
+FCFLAGS : -msse4.2 -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
-FCFLAGS : -xSSE4.2 -O2 -ip -ftz
+FCFLAGS : -msse4.2 -O2 -ip -ftz
# Debugging flags
diff --git a/config/ifort_epyc.cfg b/config/ifort_rome.cfg
similarity index 92%
rename from config/ifort_epyc.cfg
rename to config/ifort_rome.cfg
index 1b2427de..a4bce680 100644
--- a/config/ifort_epyc.cfg
+++ b/config/ifort_rome.cfg
@@ -32,14 +32,14 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
-FCFLAGS : -march=core-avx2 -O2 -ip -ftz -g
+FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
-FCFLAGS : -march=core-avx2 -O2 -ip -ftz
+FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
diff --git a/config/ifort_xHost.cfg b/config/ifort_xHost.cfg
new file mode 100644
index 00000000..5d952e54
--- /dev/null
+++ b/config/ifort_xHost.cfg
@@ -0,0 +1,63 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja : Allow the utilisation of ninja. It is mandatory !
+# --align=32 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC : ifort -fpic
+LAPACK_LIB : -mkl=parallel
+IRPF90 : irpf90
+IRPF90_FLAGS : --ninja --align=64
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+#
+[OPTION]
+MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE : 0 ; Enable cache_compile.py
+OPENMP : 1 ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -xHost : Compile a binary optimized for the current architecture
+# -O2 : O3 not better than O2.
+# -ip : Inter-procedural optimizations
+# -ftz : Flushes denormal results to zero
+#
+[OPT]
+FC : -traceback
+FCFLAGS : -xHost -O2 -ip -ftz -g
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC : -p -g
+FCFLAGS : -xSSE4.2 -O2 -ip -ftz
+
+# Debugging flags
+#################
+#
+# -traceback : Activate backtrace on runtime
+# -fpe0 : All floating point exaceptions
+# -C : Checks uninitialized variables, array subscripts, etc...
+# -g : Extra debugging information
+# -xSSE2 : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC : -g -traceback
+FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC : -qopenmp
+IRPF90_FLAGS : --openmp
+
diff --git a/config/travis.cfg b/config/travis.cfg
index 93e63f7b..a609002e 100644
--- a/config/travis.cfg
+++ b/config/travis.cfg
@@ -11,9 +11,9 @@
#
[COMMON]
FC : gfortran -ffree-line-length-none -I . -g -fPIC
-LAPACK_LIB : -llapack -lblas
+LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
-IRPF90_FLAGS : --ninja --align=32 --assert
+IRPF90_FLAGS : --ninja --align=32 --assert
# Global options
################
@@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
-FCFLAGS : -Ofast -march=native
+FCFLAGS : -Ofast -march=native
# Profiling flags
#################
#
[PROFILE]
-FC : -p -g
+FC : -p -g
FCFLAGS : -Ofast -fimplicit-none
@@ -53,7 +53,7 @@ FCFLAGS : -Ofast -fimplicit-none
# -g : Extra debugging information
#
[DEBUG]
-FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
+FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
# OpenMP flags
@@ -61,5 +61,5 @@ FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising
#
[OPENMP]
FC : -fopenmp
-IRPF90_FLAGS : --openmp
+IRPF90_FLAGS : --openmp
diff --git a/configure b/configure
index 91c02f05..b45bfd27 100755
--- a/configure
+++ b/configure
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/bin/bash
#
# Quantum Package configuration script
#
@@ -14,20 +14,20 @@ unset CCXX
# Force GCC instead of ICC for dependencies
export CC=gcc
+# Download submodules
+git submodule init
+git submodule update
# /!\ When updating version, update also etc files
-
-EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
+BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
-GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
-IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
-RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v1.0/resultsFile-v1.0.tar.gz"
+RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz"
ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
@@ -44,7 +44,7 @@ Usage:
Options:
-c, --config= Define a COMPILATION configuration file,
- in "${QP_ROOT}/config/".
+ in "${QP_ROOT}/config/".
-h, --help Print the HELP message
-i, --install= INSTALL . Use at your OWN RISK:
no support will be provided for the installation of
@@ -72,7 +72,7 @@ function execute () {
while read -r line; do
echo " " $line
_command+="${line} ;"
- done
+ done
sleep 1
echo ""
printf "\e[0;94m"
@@ -86,7 +86,7 @@ OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving geto
while true ; do
case "$1" in
- -c|--config)
+ -c|--config)
case "$2" in
"") help ; break;;
*) if [[ -f $2 ]] ; then
@@ -95,15 +95,15 @@ while true ; do
error "error: configuration file $2 not found."
exit 1
fi
- esac
+ esac
shift 2;;
-i|--install)
case "$2" in
"") help ; break;;
*) PACKAGES="${PACKAGE} $2"
- esac
+ esac
shift 2;;
- -h|-help|--help)
+ -h|-help|--help)
help
exit 0;;
--) shift ; break ;;
@@ -125,13 +125,13 @@ source quantum_package.rc
function fail() {
echo "You can try to install it using the -i option."
echo "Please refer to INSTALL.rst to install the missing dependencies."
- exit 1
+ exit -1
}
function success() {
echo ""
echo "Configuration successful."
- exit 1
+ exit 0
}
function download() {
@@ -153,7 +153,7 @@ function find_exe() {
}
function find_python_lib() {
- python2 -c "import $1" &> /dev/null && echo "$1" || not_found
+ python3 -c "import $1" &> /dev/null && echo "$1" || not_found
}
function find_lib() {
@@ -177,15 +177,10 @@ function find_dir() {
}
-# Extract EZFIO if needed
-EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
-if [[ ${EZFIO} = $(not_found) ]] ; then
- execute << EOF
- cd "\${QP_ROOT}"/external
- tar --gunzip --extract --file ${EZFIO_TGZ}
- rm -rf ezfio
- mv EZFIO ezfio
-EOF
+# Install IRPF90 if needed
+IRPF90=$(find_exe irpf90)
+if [[ ${IRPF90} = $(not_found) ]] ; then
+ make -C ${QP_ROOT}/external/irpf90
fi
@@ -210,7 +205,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi
if [[ ${PACKAGES} = all ]] ; then
- PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml ezfio docopt resultsFile bats"
+ PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml docopt resultsFile bats"
fi
@@ -227,16 +222,14 @@ EOF
elif [[ ${PACKAGE} = gmp ]] ; then
- download ${GMP_URL} "${QP_ROOT}"/external/gmp.tar.bz2
execute << EOF
cd "\${QP_ROOT}"/external
- tar --bzip2 --extract --file gmp.tar.bz2
- rm gmp.tar.bz2
- cd gmp*
+ tar --bzip2 --extract --file gmp-6.1.2.tar.bz2
+ cd gmp-6.1.2
./configure --prefix=$QP_ROOT && make -j 8
make install
EOF
-
+
elif [[ ${PACKAGE} = libcap ]] ; then
download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
@@ -245,7 +238,7 @@ EOF
tar --gunzip --extract --file libcap.tar.gz
rm libcap.tar.gz
cd libcap-*/libcap
- prefix=$QP_ROOT make install
+ prefix=$QP_ROOT make BUILD_GPERF=no install
EOF
elif [[ ${PACKAGE} = bwrap ]] ; then
@@ -262,21 +255,22 @@ EOF
elif [[ ${PACKAGE} = irpf90 ]] ; then
- # When changing version of irpf90, don't forget to update etc/irpf90.rc
- download ${IRPF90_URL} "${QP_ROOT}"/external/irpf90.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file irpf90.tar.gz
rm irpf90.tar.gz
- cd irpf90-*
+ mv irpf90-* irpf90
+ cd irpf90
make
EOF
-
+
elif [[ ${PACKAGE} = zeromq ]] ; then
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
execute << EOF
+ export CC=gcc
+ export CXX=g++
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file zeromq.tar.gz
rm zeromq.tar.gz
@@ -302,7 +296,7 @@ EOF
cp f77_zmq_free.h "\${QP_ROOT}"/include
EOF
-
+
elif [[ ${PACKAGE} = ocaml ]] ; then
download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
@@ -315,7 +309,7 @@ EOF
rm -rf ${HOME}/.opam
fi
export OPAMROOT=${HOME}/.opam
- cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
+ cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
${QP_ROOT}/bin
@@ -325,8 +319,8 @@ EOF
rm ${QP_ROOT}/external/opam_installer.sh
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
#
-# opam switch create ocaml-base-compiler.4.07.1
- opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
+# opam switch create ocaml-base-compiler.4.11.1
+ opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
eval $(opam env)
opam install -y ${OCAML_PACKAGES} || exit 1
@@ -335,27 +329,34 @@ EOF
# Conventional commands
execute << EOF
chmod +x "${QP_ROOT}"/external/opam_installer.sh
- "${QP_ROOT}"/external/opam_installer.sh --no-backup
+ "${QP_ROOT}"/external/opam_installer.sh --no-backup
EOF
execute << EOF
rm --force ${QP_ROOT}/bin/opam
export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
echo ${QP_ROOT}/bin \
- | sh ${QP_ROOT}/external/opam_installer.sh
+ | sh ${QP_ROOT}/external/opam_installer.sh
EOF
rm ${QP_ROOT}/external/opam_installer.sh
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-# opam switch create ocaml-base-compiler.4.07.1 || exit 1
+# opam switch create ocaml-base-compiler.4.11.1 || exit 1
- opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
+ opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
eval $(opam env)
execute << EOF
opam install -y \${OCAML_PACKAGES} || exit 1
EOF
fi
-
+ elif [[ ${PACKAGE} = bse ]] ; then
+
+ download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
+ execute << EOF
+ cd "\${QP_ROOT}"/external
+ tar --gunzip --extract --file bse.tar.gz
+ pip install -e basis_set_exchange-*
+EOF
elif [[ ${PACKAGE} = zlib ]] ; then
download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
@@ -368,13 +369,13 @@ EOF
make && make install
EOF
-
+
elif [[ ${PACKAGE} = docopt ]] ; then
download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
- tar --gunzip --extract --file docopt.tar.gz
+ tar --gunzip --extract --file docopt.tar.gz
mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
rm --recursive --force -- docopt-*/ docopt.tar.gz
EOF
@@ -385,7 +386,7 @@ EOF
download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
- tar --gunzip --extract --file resultsFile.tar.gz
+ tar --gunzip --extract --file resultsFile.tar.gz
mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
rm --recursive --force resultsFile-* resultsFile.tar.gz
EOF
@@ -395,11 +396,14 @@ EOF
download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
- tar -zxf bats.tar.gz
+ tar -zxf bats.tar.gz
( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz
EOF
+ else
+ error "${PACKAGE} unknown."
+ fail
fi
@@ -415,7 +419,7 @@ fi
IRPF90=$(find_exe irpf90)
if [[ ${IRPF90} = $(not_found) ]] ; then
- error "IRPf90 (irpf90) is not installed."
+ error "IRPF90 (irpf90) is not installed."
fail
fi
@@ -489,6 +493,14 @@ echo " (__)\ )\/\. "
echo " ||----w | "
echo " || || "
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
+echo ""
+echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
+echo ""
+echo " ./configure -i bse"
+echo ""
+echo "This will enable the usage of qp_basis to install extra basis sets."
+echo ""
+echo ""
printf "\e[m\n"
@@ -499,15 +511,15 @@ fi
if [[ -f ${QP_ROOT}/build.ninja ]] ; then
[[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
-else
+else
echo ""
echo "${QP_ROOT}/build.ninja does not exist,"
echo "you need to specify the COMPILATION configuration file."
- echo "See ./configure --help for more details."
+ echo "See ./configure --help for more details."
echo ""
fi
exit 0
-
+
diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst
index 19b9ecf3..f9e907c8 100644
--- a/data/basis/00_README.rst
+++ b/data/basis/00_README.rst
@@ -1,285 +1,8 @@
-# IMPORTANT NOTICE:
-# Basis sets were obtained from the old EMSL Basis Set Exchange web site
-# (https://bse.pnl.gov/bse/portal) in 2015. Today, the new web site
-# https://www.basissetexchange.org contains updated versions of the basis
-# sets with eventually the same name, but different data.
-#
-# Users are advised to use data from www.basissetexchange.org instead of the
-# file provided in this directory.
+${QP_ROOT}/data/basis contains basis set files. Install here the basis set
+files you use regularly. GAMESS US format is required.
-# File Name on EMSL BSE Description
+Basis sets can be easily downloaded from the Basis Set Exchange Website
+https://www.basissetexchange.org , or using the command-line tool they
+provide.
-3-21++g '3-21++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
-3-21g '3-21G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
-3-21gsp '3-21GSP' VDZD Valence Double Zeta
-3-21++g_star '3-21++G*' VDZD Valence Double Zeta + Diffuse Functions + Polarization
-3-21g_star '3-21G*' VDZP Valence Double Zeta + Polarization on Second Row Atoms
-4-22gsp '4-22GSP' VDZD Valence Double Zeta
-4-31g '4-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
-5zp '5ZP' All-electron 5 zeta plus polarization functions.
-6-311++g_2d_2p '6-311++G(2d,2p)' VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms
-6-311g_2df_2pd '6-311G(2df,2pd)' VTZ2P Valence Triple Zeta + Double Polarization
-6-311++g_3df_3pd '6-311++G(3df,3pd)' VTZ3PD Valence Triple Zeta + Triple Polar. + Diffuse on All Atoms
-6-311g '6-311G' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
-6-311+g_star '6-311+G*' VTZPD Valence Triple Zeta + Polarization + Diffuse on Heavy Atoms
-6-311G_star '6-311G*' VTZP Valence Triple Zeta + Polarization on Nonhydrogen
-6-311++g_star_star '6-311++G**' VTZPD Valence Triple Zeta + Polarization + Diffuse on All Atoms
-6-311G_star_star '6-311G**' VTZP Valence Triple Zeta + Polarization on All Atoms
-6-31g_3df_3pd '6-31G(3df,3pd)' VDZ3P Valence Double Zeta + Triple Polarization on All Atoms
-6-31++g '6-31++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
-6-31g '6-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
-6-31+g '6-31+G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO + Diffuse Functions on Heavy Atoms
-6-31g-Blaudeau '6-31G-Blaudeau' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
-6-31++g_star '6-31++G*' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
-6-31+g_star '6-31+G*' VDZPD Valence Double Zeta + Polarization (Li-Ar)
-6-31g_star '6-31G*' VDZP Valence Double Zeta + Polarization (Li-Ar)
-6-31g_star-Blaudeau '6-31G*-Blaudeau' VDZP Valence Double Zeta + Polarization on All Atoms
-6-31++g_star_star '6-31++G**' VDZPD Valence Double Zeta + Diffuse and Polarization Functions
-6-31g_star_star '6-31G**' VDZP Valence Double Zeta + Polarization on All Atoms
-6zp '6ZP' All-electron 6 zeta plus polarization functions
-ano2_ames 'NASA Ames ANO2' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
-ano_ames 'NASA Ames ANO' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
-ano_bauschlicher 'Bauschlicher ANO' VQZ3P Valence Quadruple zeta + Polarization on All Atoms
-ano-pvdz_ecp_bfd 'N/A' ANO Double Zeta basis set to be used with BFD pseudo-potentials
-ano-pvqz_ecp_bfd 'N/A' ANO Quadruple Zeta basis set to be used with BFD pseudo-potentials
-ano-pvtz_ecp_bfd 'N/A' ANO Triple Zeta basis set to be used with BFD pseudo-potentials
-ano-rcc 'ANO-RCC' full ANO-RCC basis, reduce to get MB, VDZP, VTZP and VQZP quality
-apr-cc-pv_q+d_z 'apr-cc-pV(Q+d)Z' apr-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.
-aug-5zp 'A5ZP' All-electron augmented 5ZP.
-aug-ano-pvdz_roos 'Roos Augmented Double Zeta ANO' VDZPD Valence Double Zeta + Polarization + Diffuse
-aug-ano-pvtz_roos 'Roos Augmented Triple Zeta ANO' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
-aug-cc-pcv5z 'aug-cc-pCV5Z' 5Z4PD Quintuple Zeta + Polarization + Diffuse
-aug-cc-pcvdz 'aug-cc-pCVDZ' DZ2PD Double Zeta + Polarization + Diffuse on All Atoms
-aug-cc-pcvqz 'aug-cc-pCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms
-aug-cc-pcv_t+d_z 'aug-cc-pCV(T+d)Z' Core-valence basis sets for second-row atoms (Al-Ar)
-aug-cc-pcvtz 'aug-cc-pCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms
-aug-cc-pv_5+d_z 'aug-cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
-aug-cc-pv5z 'aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse
-aug-cc-pv5z_ecp_bfd 'N/A' Augmented Quintuple Zeta basis set to be used with BFD pseudo-potentials
-aug-cc-pv5z-pp 'aug-cc-pV5Z-PP' V5ZPD Valence Quintuple Zeta + Polarization on All Atoms
-aug-cc-pv_6+d_z 'aug-cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
-aug-cc-pv6z 'aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
-aug-cc-pv_d+d_z 'aug-cc-pV(D+d)Z' VDZ2PD Valence Double Zeta + Polarization + Diffuse
-aug-cc-pvdz 'aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse
-aug-cc-pvdz_ecp_bfd 'N/A' Augmented Double Zeta basis set to be used with BFD pseudo-potentials
-aug-cc-pvdz-pp 'aug-cc-pVDZ-PP' VDZPD Valence Double Zeta + Polarization on All Atoms
-aug-cc-pv_q+d_z 'aug-cc-pV(Q+d)Z' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
-aug-cc-pvqz 'aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
-aug-cc-pvqz_ecp_bfd 'N/A' Augmented Quadruple Zeta basis set to be used with BFD pseudo-potentials
-aug-cc-pvqz-nr 'aug-cc-pVQZ-NR' VQZPD All-electron non-relativistic Valence Quadruple Zeta + Polarization
-aug-cc-pvqz-pp 'aug-cc-pVQZ-PP' VQZPD Valence Quadruple Zeta + Polarization on All Atoms
-aug-cc-pvqz_sbd 'SDB-aug-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
-aug-cc-pv_t+d_z 'aug-cc-pV(T+d)Z' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
-aug-cc-pvtz 'aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
-aug-cc-pvtz_ecp_bfd 'N/A' Augmented Triple Zeta basis set to be used with BFD pseudo-potentials
-aug-cc-pvtz-nr 'aug-cc-pVTZ-NR' VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
-aug-cc-pvtz-pp 'aug-cc-pVTZ-PP' VTZPD Valence Triple Zeta + Polarization on All Atoms
-aug-cc-pvtz_sbd 'SDB-aug-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
-aug-cc-pwcv5z 'aug-cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization on All Atoms
-aug-cc-pwcv5z-nr 'aug-cc-pwCV5Z-NR' V5ZPD All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
-aug-cc-pwcvdz 'aug-cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core
-aug-cc-pwcvqz 'aug-cc-pwCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms
-aug-cc-pwcvqz-nr 'aug-cc-pwCVQZ-NR' VQZPD All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization
-aug-cc-pwcvtz 'aug-cc-pwCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms
-aug-cc-pwcvtz-nr 'aug-cc-pwCVTZ-NR' VTZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization
-aug-dzp 'ADZP' All-electron augmented DZP.
-aug-pc-0 'aug-pc-0' N/A
-aug-pc-1 'aug-pc-1' N/A
-aug-pc-2 'aug-pc-2' N/A
-aug-pc-3 'aug-pc-3' N/A
-aug-pc-4 'aug-pc-4' N/A
-aug-pcj-0_2006 'aug-pcJ-0_2006' N/A
-aug-pcj-0 'aug-pcJ-0' N/A
-aug-pcj-1_2006 'aug-pcJ-1_2006' N/A
-aug-pcj-1 'aug-pcJ-1' N/A
-aug-pcj-2_2006 'aug-pcJ-2_2006' N/A
-aug-pcj-2 'aug-pcJ-2' N/A
-aug-pcj-3_2006 'aug-pcJ-3_2006' N/A
-aug-pcj-3 'aug-pcJ-3' N/A
-aug-pcj-4_2006 'aug-pcJ-4_2006' N/A
-aug-pcj-4 'aug-pcJ-4' N/A
-aug-pcS-0 'aug-pcS-0' N/A
-aug-pcS-1 'aug-pcS-1' N/A
-aug-pcs-2 'aug-pcS-2' N/A
-aug-pcs-3 'aug-pcS-3' N/A
-aug-pcs-4 'aug-pcS-4' N/A
-aug-pcseg-0 'aug-pcseg-0' Valence Double Zeta, Diffuse Augmented, DFT Optimized
-aug-pcseg-1 'aug-pcseg-1' Polarized Valence Double Zeta, Diffuse Augmented, DFT Optimized
-aug-pcseg-2 'aug-pcseg-2' Polarized Valence Triple Zeta, Diffuse Augmented, DFT Optimized
-aug-pcseg-3 'aug-pcseg-3' Polarized Valence Quadruple Zeta, Diffuse Augmented, DFT Optimized
-aug-pcseg-4 'aug-pcseg-4' Polarized Valence Pentuble Zeta, Diffuse Augmented, DFT Optimized
-aug-pcsseg-0 'aug-pcSseg-0' N/A
-aug-pcsseg-1 'aug-pcSseg-1' N/A
-aug-pcsseg-2 'aug-pcSseg-2' N/A
-aug-pcsseg-3 'aug-pcSseg-3' N/A
-aug-pcsseg-4 'aug-pcSseg-4' N/A
-aug-pv7z 'aug-pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms
-aug-qzp 'AQZP' All-electron augmented QZP.
-aug-tzp 'ATZP' All-electron augmented TZP.
-cc-pcv5z0 'cc-pCV5Z0' V5Z4P Valence Quintuple Zeta + Tight s and p functions
-cc-pcv5z_ames 'NASA Ames cc-pCV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
-cc-pcv5z 'cc-pCV5Z' N/A
-cc-pcv6z 'cc-pCV6Z' correlation consistent core-valence sextuple-zeta basis sets for Al-Ar
-cc-pcvdz 'cc-pCVDZ' DZP Double Zeta + Polarization + Tight Core
-cc-pcvqz_ames 'NASA Ames cc-pCVQZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
-cc-pcvqz 'cc-pCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core
-cc-pcvtz_ames 'NASA Ames cc-pCVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
-cc-pcvtz 'cc-pCVTZ' TZ2P Triple Zeta + Polarization + Tight Core
-cc-pv_5+d_z 'cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
-cc-pv5z_ames 'NASA Ames cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
-cc-pv5z 'cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
-cc-pv5z_ecp_bfd 'N/A' Quintuple Zeta basis set to be used with BFD pseudo-potentials
-cc-pv5z-nr 'cc-pV5Z-NR' 5Z4P All-electron non-relativistic Valence Quintuple Zeta + Polarization
-cc-pv5z-pp 'cc-pV5Z-PP' cc-pV5Z-PP for Hf - Pt
-cc-pv_6+d_z 'cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
-cc-pv6z 'cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
-cc-pv8z 'cc-pV8Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms
-cc-pv9z 'cc-pV9Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms
-cc-pv_d+d_z 'cc-pV(D+d)Z' VDZP Valence Double Zeta + Polarization on All Atoms
-cc-pvdz 'cc-pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms
-cc-pvdz_ecp_bfd 'N/A' Double Zeta basis set to be used with BFD pseudo-potentials
-cc-pvdz-pp 'cc-pVDZ-PP' cc-pVDZ-PP for Hf - Pt
-cc-pv_q+d_z 'cc-pV(Q+d)Z' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
-cc-pvqz_ames 'NASA Ames cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
-cc-pvqz 'cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
-cc-pvqz_ecp_bfd 'N/A' Quadruple Zeta basis set to be used with BFD pseudo-potentials
-cc-pvqz-nr 'cc-pVQZ-NR' QZ3P All-electron non-relativistic Valence Quadruple Zeta + Polarization
-cc-pvqz-pp 'cc-pVQZ-PP' N/A
-cc-pvqz_sdb 'SDB-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
-cc-pv_t+d_z+ 'cc-pV(T+d)Z+' cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z+ basis set of Dunning and coworkers augmented with only s and p diffuse functions of Pople and coworkers on the heavy atoms.
-cc-pv_t+d_z 'cc-pV(T+d)Z' VTZ2P Valence Triple Zeta + Polarization on All Atoms
-cc-pvtz_ames 'NASA Ames cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
-cc-pvtz+ 'cc-pVTZ+' cc-pVTZ basis set augmented with diffuse functions from 6-31+G basis set.
-cc-pvtz 'cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
-cc-pvtz_ecp_bfd 'N/A' Triple Zeta basis set to be used with BFD pseudo-potentials
-cc-pvtz-nr 'cc-pVTZ-NR' TZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
-cc-pvtz-pp 'cc-pVTZ-PP' cc-pVTZ-PP for Hf - Pt
-cc-pvtz_sdb 'SDB-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
-cc-pwcv5z 'cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization + Tight Core
-cc-pwcv5z-nr 'cc-pwCV5Z-NR' 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
-cc-pwcv5z-pp 'cc-pwCV5Z-PP' cc-pwCV5Z-PP for Hf - Pt
-cc-pwcvdz 'cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core
-cc-pwcvdz-pp 'cc-pwCVDZ-PP' N/A
-cc-pwcvqz 'cc-pwCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core
-cc-pwcvqz-nr 'cc-pwCVQZ-NR' QZ3P All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization
-cc-pwcvqz-pp 'cc-pwCVQZ-PP' N/A
-cc-pwcvtz 'cc-pwCVTZ' TZ2P Triple Zeta + Polarization + Tight Core
-cc-pwcvtz-nr 'cc-pwCVTZ-NR' TZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization
-chipman-dzp 'Chipman DZP' DZP Double Zeta + Polarization
-chipman-dzp+diffuse 'Chipman DZP + Diffuse' DZPD Double Zeta + Polarization + Diffuse
-d-aug-cc-pv5z 'd-aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse
-d-aug-cc-pv6z 'd-aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
-d-aug-cc-pvdz 'd-aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse
-d-aug-cc-pvqz 'd-aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
-d-aug-cc-pvtz 'd-aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
-def2-qzvpd 'Def2-QZVPD' def2-QZVPD Quadruple-Zeta-Valence basis set + Polarization + Diffuse basis functions
-def2-qzvp 'Def2-QZVP' N/A
-def2-qzvppd 'Def2-QZVPPD' def2-QZVPPD Quadruple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions
-def2-qzvpp 'Def2-QZVPP' N/A
-def2-svpd 'Def2-SVPD' def2-SVPD Split-Valence basis set + Polarization + Diffuse basis functions
-def2-sv_p 'Def2-SV(P)' N/A
-def2-svp 'Def2-SVP' N/A
-def2-tzvpd 'Def2-TZVPD' def2-TZVPD Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions
-def2-tzvp 'Def2-TZVP' N/A
-def2-tzvppd 'Def2-TZVPPD' def2-TZVPPD Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions
-def2-tzvpp 'Def2-TZVPP' N/A
-dunning_tz 'TZ (Dunning)' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
-dz_dunning 'DZ (Dunning)' DZ Double Zeta: 2 Functions/AO
-dz_dunning-hay 'DZ + Double Rydberg (Dunning-Hay)' DZ2R Double Zeta + Double Rydberg Functions
-dzpd_dunning 'DZP + Diffuse (Dunning)' DZPD Double Zeta + Polarization + Diffuse
-dzp_dunning 'DZP (Dunning)' DZP Double Zeta + Polarization on All Atoms
-dzp 'DZP' All-electron double zeta plus polarization functions.
-dzpr_dunning 'DZP + Rydberg (Dunning)' DZP1R Double Zeta + Polarization on All Atoms
-dzq 'DZQ' N/A
-dzr_dunning 'DZ + Rydberg (Dunning)' DZ1R Double Zeta: 2 Functions/AO
-dzvp2 'DZVP2 (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT
-dzvp 'DZVP (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT
-ecp10mdf 'ECP10MDF' N/A
-ecp60mdf 'ECP60MDF' N/A
-iglo-ii 'IGLO-II' VDZP Valence Double Zeta + Polarization on All Atoms
-iglo-iii 'IGLO-III' VTZP Valence Triple Zeta + Polarization on All Atoms
-jul-cc-pv_d+d_z 'jul-cc-pV(D+d)Z' jul-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers
-jul-cc-pv_q+d_z 'jul-cc-pV(Q+d)Z' jul-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers
-jul-cc-pv_t+d_z 'jul-cc-pV(T+d)Z' jul-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
-jun-cc-pv_d+d_z 'jun-cc-pV(D+d)Z' jun-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers
-jun-cc-pv_q+d_z 'jun-cc-pV(Q+d)Z' jun-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.
-jun-cc-pv_t+d_z 'jun-cc-pV(T+d)Z' jun-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
-lanl08d 'LANL08d' Uncontracted basis + Polarization + Diffuse ECP
-lanl08f 'LANL08(f)' uncontracted basis set + f polarization
-lanl08 'LANL08' Uncontracted basis set
-lanl08+ 'LANL08+' uncontracted basis set + diffuse d function
-lanl2dzdp_ecp 'LANL2DZdp ECP' DZP Double Zeta + Polarization + Diffuse ECP
-lanl2dz_ecp 'LANL2DZ ECP' DZ Double Zeta Basis Set designed for an ECP
-lanl2dz_mod 'modified LANL2DZ' transition-metal LANL2DZ basis sets including optimized outer p functions
-lanl2tzf 'LANL2TZ(f)' TZ triple zeta basis set designed for an ECP + f polarization
-lanl2tz 'LANL2TZ' N/A
-lanl2tz+ 'LANL2TZ+' TZ triple zeta basis set designed for an ECP + diffuse d function
-m6-31g 'm6-31G' Improved 6-31G basis set for first-row transition metals
-maug-cc-pv_d+d_z 'maug-cc-pV(D+d)Z' maug-cc-pV(D+d)Z basis set is the cc-pV(D+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(D+d)Z, which we abbreviate maug-cc-pV(D+d)Z.
-maug-cc-pvdz 'maug-cc-pVDZ' maug-cc-pVDZ basis set is the cc-pVDZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVDZ, which we abbreviate maug-cc-pVDZ.
-maug-cc-pv_q+d_z 'maug-cc-pV(Q+d)Z' maug-cc-pV(Q+d)Z basis set is the cc-pV(Q+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(Q+d)Z, which we abbreviate maug-cc-pV(Q+d)Z.
-maug-cc-pvqz 'maug-cc-pVQZ' maug-cc-pVQZ basis set is the cc-pVQZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVQZ, which we abbreviate maug-cc-pVQZ
-maug-cc-pv_t+d_z 'maug-cc-pV(T+d)Z' Minimally augmented cc-pV(T+d)Z
-maug-cc-pvtz 'maug-cc-pVTZ' maug-cc-pVTZ basis set is the cc-pVTZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVTZ, which we abbreviate maug-cc-pVTZ.
-may-cc-pv_q+d_z 'may-cc-pV(Q+d)Z' may-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers
-may-cc-pv_t+d_z 'may-cc-pV(T+d)Z' may-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
-mb_ecp_hay-wadt 'Hay-Wadt MB (n+1) ECP' MB Minimal Basis Set designed for an ECP
-mg3s 'MG3S' MG3S is a triple-zeta polarized basis set with diffuse functions on all heavy atoms. It is a modification of Pople's 6-311++G** basis set.
-midi_bang 'MIDI!' VDZP Valence Double Zeta + Polarization on some atoms
-midi_huzinaga 'MIDI (Huzinaga)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
-mini_huzinaga 'MINI (Huzinaga)' MB Minimal Basis: 1 Function/AO
-mini 'MINI (Scaled)' MB Minimal Basis: 1 Function/AO
-pv6z 'pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
-pv7z 'pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms
-pvdz_ahlrichs 'Ahlrichs pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms
-pvtz_gamess 'GAMESS PVTZ' VTZP Valence Triple Zeta + Polarization on All Atoms
-pvtz_sadlej 'Sadlej pVTZ' VTZ2P Valence Triple zeta + Polarization on All Atoms
-qzp 'QZP' All-electron quadruple zeta plus polarization functions.
-rlc_ecp_stuttgart 'Stuttgart RLC ECP' DZ Double Zeta Basis Set designed for an ECP
-rsc_ano_ecp_stuttgart 'Stuttgart RSC ANO/ECP' QZ Quadruple Zeta Basis Set designed for an ECP
-rsc_ecp_stuttgart 'Stuttgart RSC 1997 ECP' DZ Double Zeta Basis Set designed for an ECP
-sbkjc_p_2d 'SBKJC Polarized (p,2d) - LFK' N/A
-sto-2g 'STO-2G' MB Minimal Basis: 1 Function/AO
-sto-3g_star 'STO-3G*' MBP Minimal Basis + Polarization on second row
-sto-3g 'STO-3G' MB Minimal Basis: 1 Function/AO
-sto-6g_star 'STO-6G' MB Minimal Basis: 1 Function/AO
-sv_binning-curtiss 'Binning/Curtiss SV' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
-sv_dunning-hay 'SV (Dunning-Hay)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
-svp_binning-curtiss 'Binning/Curtiss SVP' VDZP Valence Double Zeta + Polarization
-svpd_dunning-hay 'SVP + Diffuse (Dunning-Hay)' VDZPD Valence Double Zeta + Polarization + Diffuse
-svpdr 'SVP + Diffuse + Rydberg' VDZPD1R Valence Double Zeta + Polar. + Diffuse + Rydberg
-svp_dunning-hay 'SVP (Dunning-Hay)' VDZP Valence Double Zeta + Polarization on All Atoms
-svpr_dunning-hay 'SVP + Rydberg (Dunning-Hay)' VDZP1R Valence Double Zeta + Polarization + Rydberg
-svr_dunning-hay 'SV + Rydberg (Dunning-Hay)' VDZ1R Valence Double Zeta + Diffuse Rydberg Functions
-svrr_dunning-hay 'SV + Double Rydberg (Dunning-Hay)' Valence Double Zeta + Double Rydberg Functions
-tzp 'TZP' All-electron triple zeta plus polarization functions.
-tzv_ahlrichs 'Ahlrichs TZV' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
-tzvp 'TZVP (DFT Orbital)' VTZP Valence Triple Zeta + Polarization designed for DFT
-ugbs 'UGBS' UGBS basis by de Castro and Jorge
-uncontracted_1_partridge 'Partridge Uncontracted 1' 1D UNCONTR Uncontracted (s,p) Sets (Smallest)
-uncontracted_2_partridge 'Partridge Uncontracted 2' 1D UNCONTR Uncontracted (s,p) Sets (Intermediate)
-uncontracted_3_partridge 'Partridge Uncontracted 3' 1D UNCONTR Uncontracted (s,p) Sets (Large)
-uncontracted_4_partridge 'Partridge Uncontracted 4' 1D UNCONTR Uncontracted (s,p) Sets (Large)
-vdz_ahlrichs 'Ahlrichs VDZ' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
-vdz_ecp_hay-wadt 'Hay-Wadt VDZ (n+1) ECP' VDZ Valence Double Zeta designed for an ECP
-vdz_sbkjc_ecp 'SBKJC VDZ ECP' VDZ Valence Double Zeta designed for an ECP
-vtz_ahlrichs 'Ahlrichs VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
-vtz_binning-curtiss 'Binning/Curtiss VTZ' VTZ Valence Triple Zeta: 3 Functions/valence AO
-vtz_gamess 'GAMESS VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
-vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Valence Triple Zeta: 3 Functions/Valence AO
-vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization
-wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms
-
-aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
-aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
-aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
-aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
-cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
-cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
-cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
-cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
-
-
-
-
-# ; vim::nowrap
+In addition, you can use the qp_basis tool to install new basis sets.
\ No newline at end of file
diff --git a/data/basis/2zapa-nr b/data/basis/2zapa-nr
new file mode 100644
index 00000000..e1f0a903
--- /dev/null
+++ b/data/basis/2zapa-nr
@@ -0,0 +1,694 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 2ZaPa-NR
+! Description: Double Zeta augmented + polarization (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
+S 4
+1 0.1298677400E+02 0.1972161440E-01
+2 0.1960089000E+01 0.1380691300E+00
+3 0.4442700000E+00 0.4784779630E+00
+4 0.1218710000E+00 0.5008373120E+00
+S 1
+1 0.1406792384E+00 0.1000000000E+01
+S 1
+1 0.3124407641E-01 0.1000000000E+01
+P 1
+1 0.8111606153E+00 0.1000000000E+01
+
+HELIUM
+S 5
+1 0.9801372830E+02 0.7586225690E-02
+2 0.1475700946E+02 0.5487230740E-01
+3 0.3317613389E+01 0.2207809160E+00
+4 0.8739514321E+00 0.4874323260E+00
+5 0.2445736623E+00 0.3974345400E+00
+S 1
+1 0.6844347900E-00 0.1000000000E+01
+S 1
+1 0.2280097319E+00 0.1000000000E+01
+P 1
+1 0.1365291063E+01 0.1000000000E+01
+
+LITHIUM
+S 6
+1 0.3657435440E+03 0.4356163519E-02
+2 0.5487759300E+02 0.3163758177E-01
+3 0.1269418300E+02 0.1422789030E+00
+4 0.3442664000E+01 0.3880104214E+00
+5 0.1059143000E+01 0.4901731100E+00
+6 0.3155200000E+00 0.1090884707E+00
+S 3
+1 0.1059143000E+01 -0.7386141829E-01
+2 0.3155200000E+00 -0.1038627878E-01
+3 0.4751800000E-01 0.1021752008E+01
+S 1
+1 0.6386889034E-01 0.1000000000E+01
+S 1
+1 0.9018346536E-02 0.1000000000E+01
+P 3
+1 0.5658230000E+00 0.7325499503E-01
+2 0.1049000000E+00 0.4260174382E+00
+3 0.2896300000E-01 0.6554857463E+00
+P 1
+1 0.2620032560E-01 0.1000000000E+01
+P 1
+1 0.7996715000E-02 0.1000000000E+01
+D 1
+1 0.1218831751E+00 0.1000000000E+01
+
+BERYLLIUM
+S 6
+1 0.8693164010E+03 0.3061668346E-02
+2 0.1315873490E+03 0.2340412821E-01
+3 0.2943462500E+02 0.1103608882E+00
+4 0.8283441000E+01 0.3218803090E+00
+5 0.2566731000E+01 0.5205478277E+00
+6 0.7965380000E+00 0.1812061077E+00
+S 5
+1 0.8283441000E+01 -0.5818503344E-02
+2 0.2566731000E+01 -0.4921179071E-01
+3 0.7965380000E+00 -0.9952253544E-01
+4 0.2365810000E+00 0.4212412345E+00
+5 0.6826000000E-01 0.7068984290E+00
+S 1
+1 0.6529029979E-01 0.1000000000E+01
+S 1
+1 0.1969485100E-01 0.1000000000E+01
+P 3
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+
+
+
diff --git a/data/basis/2zapa-nr-cv b/data/basis/2zapa-nr-cv
new file mode 100644
index 00000000..aef8c885
--- /dev/null
+++ b/data/basis/2zapa-nr-cv
@@ -0,0 +1,955 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 2ZaPa-NR-CV
+! Description: Double zeta augmented +polarization (nonrelativistic +
+! core-valence)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications
+! (modified))
+!----------------------------------------------------------------------
+
+
+$DATA
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+5 0.7896030000E+00 0.5792393623E+00
+6 0.2569330000E+00 0.6380094534E+00
+S 1
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+S 1
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+S 1
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+S 1
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+S 1
+1 0.8192685943E+00 0.1000000000E+01
+S 1
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+P 6
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+2 0.1091143370E+03 0.4195722347E-01
+3 0.3429081400E+02 0.1724550489E+00
+4 0.1241350700E+02 0.3996628618E+00
+5 0.4700524000E+01 0.4564647737E+00
+6 0.1747099000E+01 0.1292381689E+00
+P 6
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+3 0.4700524000E+01 -0.2483474690E-01
+4 0.1747099000E+01 0.1590366970E+00
+5 0.6080710000E+00 0.5609591239E+00
+6 0.1890840000E+00 0.4336519009E+00
+P 1
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+P 1
+1 0.2799701900E+02 1.0000000
+P 1
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+P 1
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+P 1
+1 0.1004779280E+01 0.1000000000E+01
+P 1
+1 0.5879701400E-01 0.1000000000E+01
+D 1
+1 0.3103757400E+02 1.0000000
+D 1
+1 0.9175199000E+01 1.0000000
+D 1
+1 0.4111912000E+01 1.0000000
+D 1
+1 0.1842774737E+01 0.1000000000E+01
+D 1
+1 0.7211428877E+00 0.1000000000E+01
+$END
\ No newline at end of file
diff --git a/data/basis/3-21++g b/data/basis/3-21++g
deleted file mode 100644
index e70eb11d..00000000
--- a/data/basis/3-21++g
+++ /dev/null
@@ -1,466 +0,0 @@
-HYDROGEN
-S 2
- 1 5.4471780 0.1562850
- 2 0.8245470 0.9046910
-S 1
- 1 0.1831920 1.0000000
-S 1
- 1 0.0360000 1.0000000
-
-LITHIUM
-S 3
- 1 36.8382000 0.0696686
- 2 5.4817200 0.3813460
- 3 1.1132700 0.6817020
-S 2
- 1 0.5402050 -0.2631270
- 2 0.1022550 1.1433900
-P 2
- 1 0.5402050 0.1615460
- 2 0.1022550 0.9156630
-S 1
- 1 0.0285650 1.0000000
-P 1
- 1 0.0285650 1.0000000
-S 1
- 1 0.0074000 1.0000000
-P 1
- 1 0.0074000 1.0000000
-
-BERYLLIUM
-S 3
- 1 71.8876000 0.0644263
- 2 10.7289000 0.3660960
- 3 2.2220500 0.6959340
-S 2
- 1 1.2954800 -0.4210640
- 2 0.2688810 1.2240700
-P 2
- 1 1.2954800 0.2051320
- 2 0.2688810 0.8825280
-S 1
- 1 0.0773500 1.0000000
-P 1
- 1 0.0773500 1.0000000
-S 1
- 1 0.0207000 1.0000000
-P 1
- 1 0.0207000 1.0000000
-
-BORON
-S 3
- 1 116.4340000 0.0629605
- 2 17.4314000 0.3633040
- 3 3.6801600 0.6972550
-S 2
- 1 2.2818700 -0.3686620
- 2 0.4652480 1.1994400
-P 2
- 1 2.2818700 0.2311520
- 2 0.4652480 0.8667640
-S 1
- 1 0.1243280 1.0000000
-P 1
- 1 0.1243280 1.0000000
-S 1
- 1 0.0315000 1.0000000
-P 1
- 1 0.0315000 1.0000000
-
-CARBON
-S 3
- 1 172.2560000 0.0617669
- 2 25.9109000 0.3587940
- 3 5.5333500 0.7007130
-S 2
- 1 3.6649800 -0.3958970
- 2 0.7705450 1.2158400
-P 2
- 1 3.6649800 0.2364600
- 2 0.7705450 0.8606190
-S 1
- 1 0.1958570 1.0000000
-P 1
- 1 0.1958570 1.0000000
-S 1
- 1 0.0438000 1.0000000
-P 1
- 1 0.0438000 1.0000000
-
-NITROGEN
-S 3
- 1 242.7660000 0.0598657
- 2 36.4851000 0.3529550
- 3 7.8144900 0.7065130
-S 2
- 1 5.4252200 -0.4133010
- 2 1.1491500 1.2244200
-P 2
- 1 5.4252200 0.2379720
- 2 1.1491500 0.8589530
-S 1
- 1 0.2832050 1.0000000
-P 1
- 1 0.2832050 1.0000000
-S 1
- 1 0.0639000 1.0000000
-P 1
- 1 0.0639000 1.0000000
-
-OXYGEN
-S 3
- 1 322.0370000 0.0592394
- 2 48.4308000 0.3515000
- 3 10.4206000 0.7076580
-S 2
- 1 7.4029400 -0.4044530
- 2 1.5762000 1.2215600
-P 2
- 1 7.4029400 0.2445860
- 2 1.5762000 0.8539550
-S 1
- 1 0.3736840 1.0000000
-P 1
- 1 0.3736840 1.0000000
-S 1
- 1 0.0845000 1.0000000
-P 1
- 1 0.0845000 1.0000000
-
-FLUORINE
-S 3
- 1 413.8010000 0.0585483
- 2 62.2446000 0.3493080
- 3 13.4340000 0.7096320
-S 2
- 1 9.7775900 -0.4073270
- 2 2.0861700 1.2231400
-P 2
- 1 9.7775900 0.2466800
- 2 2.0861700 0.8523210
-S 1
- 1 0.4823830 1.0000000
-P 1
- 1 0.4823830 1.0000000
-S 1
- 1 0.1076000 1.0000000
-P 1
- 1 0.1076000 1.0000000
-
-NEON
-S 3
- 1 515.7240000 0.0581430
- 2 77.6538000 0.3479510
- 3 16.8136000 0.7107140
-S 2
- 1 12.4830000 -0.4099220
- 2 2.6645100 1.2243100
-P 2
- 1 12.4830000 0.2474600
- 2 2.6645100 0.8517430
-S 1
- 1 0.6062500 1.0000000
-P 1
- 1 0.6062500 1.0000000
-S 1
- 1 0.1300000 1.0000000
-P 1
- 1 0.1300000 1.0000000
-
-SODIUM
-S 3
- 1 547.6130000 0.0674911
- 2 82.0678000 0.3935050
- 3 17.6917000 0.6656050
-S 3
- 1 17.5407000 -0.1119370
- 2 3.7939800 0.2546540
- 3 0.9064410 0.8444170
-P 3
- 1 17.5407000 0.1282330
- 2 3.7939800 0.4715330
- 3 0.9064410 0.6042730
-S 2
- 1 0.5018240 -0.2196600
- 2 0.0609458 1.0891200
-P 2
- 1 0.5018240 0.0090665
- 2 0.0609458 0.9972020
-S 1
- 1 0.0244349 1.0000000
-P 1
- 1 0.0244349 1.0000000
-S 1
- 1 0.0076000 1.0000000
-P 1
- 1 0.0076000 1.0000000
-
-MAGNESIUM
-S 3
- 1 652.8410000 0.0675982
- 2 98.3805000 0.3917780
- 3 21.2996000 0.6666610
-S 3
- 1 23.3727000 -0.1102460
- 2 5.1995300 0.1841190
- 3 1.3150800 0.8963990
-P 3
- 1 23.3727000 0.1210140
- 2 5.1995300 0.4628100
- 3 1.3150800 0.6069070
-S 2
- 1 0.6113490 -0.3611010
- 2 0.1418410 1.2150500
-P 2
- 1 0.6113490 0.0242633
- 2 0.1418410 0.9866730
-S 1
- 1 0.0464011 1.0000000
-P 1
- 1 0.0464011 1.0000000
-S 1
- 1 0.0146000 1.0000000
-P 1
- 1 0.0146000 1.0000000
-
-ALUMINUM
-S 3
- 1 775.7370000 0.0668347
- 2 116.9520000 0.3890610
- 3 25.3326000 0.6694680
-S 3
- 1 29.4796000 -0.1079020
- 2 6.6331400 0.1462450
- 3 1.7267500 0.9237300
-P 3
- 1 29.4796000 0.1175740
- 2 6.6331400 0.4611740
- 3 1.7267500 0.6055350
-S 2
- 1 0.9461600 -0.3203270
- 2 0.2025060 1.1841200
-P 2
- 1 0.9461600 0.0519383
- 2 0.2025060 0.9726600
-S 1
- 1 0.0639088 1.0000000
-P 1
- 1 0.0639088 1.0000000
-S 1
- 1 0.0318000 1.0000000
-P 1
- 1 0.0318000 1.0000000
-
-SILICON
-S 3
- 1 910.6550000 0.0660823
- 2 137.3360000 0.3862290
- 3 29.7601000 0.6723800
-S 3
- 1 36.6716000 -0.1045110
- 2 8.3172900 0.1074100
- 3 2.2164500 0.9514460
-P 3
- 1 36.6716000 0.1133550
- 2 8.3172900 0.4575780
- 3 2.2164500 0.6074270
-S 2
- 1 1.0791300 -0.3761080
- 2 0.3024220 1.2516500
-P 2
- 1 1.0791300 0.0671030
- 2 0.3024220 0.9568830
-S 1
- 1 0.0933392 1.0000000
-P 1
- 1 0.0933392 1.0000000
-S 1
- 1 0.0331000 1.0000000
-P 1
- 1 0.0331000 1.0000000
-
-PHOSPHORUS
-S 3
- 1 1054.9000000 0.0655410
- 2 159.1950000 0.3840360
- 3 34.5304000 0.6745410
-S 3
- 1 44.2866000 -0.1021300
- 2 10.1019000 0.0815920
- 3 2.7399700 0.9697880
-P 3
- 1 44.2866000 0.1108510
- 2 10.1019000 0.4564950
- 3 2.7399700 0.6069360
-S 2
- 1 1.2186500 -0.3714950
- 2 0.3955460 1.2709900
-P 2
- 1 1.2186500 0.0915820
- 2 0.3955460 0.9349240
-S 1
- 1 0.1228110 1.0000000
-P 1
- 1 0.1228110 1.0000000
-S 1
- 1 0.0348000 1.0000000
-P 1
- 1 0.0348000 1.0000000
-
-SULFUR
-S 3
- 1 1210.6200000 0.0650070
- 2 182.7470000 0.3820400
- 3 39.6673000 0.6765450
-S 3
- 1 52.2236000 -0.1003100
- 2 11.9629000 0.0650880
- 3 3.2891100 0.9814550
-P 3
- 1 52.2236000 0.1096460
- 2 11.9629000 0.4576490
- 3 3.2891100 0.6042610
-S 2
- 1 1.2238400 -0.2860890
- 2 0.4573030 1.2280600
-P 2
- 1 1.2238400 0.1647770
- 2 0.4573030 0.8708550
-S 1
- 1 0.1422690 1.0000000
-P 1
- 1 0.1422690 1.0000000
-S 1
- 1 0.0405000 1.0000000
-P 1
- 1 0.0405000 1.0000000
-
-CHLORINE
-S 3
- 1 1376.4000000 0.0645827
- 2 207.8570000 0.3803630
- 3 45.1554000 0.6781900
-S 3
- 1 60.8014000 -0.0987639
- 2 13.9765000 0.0511338
- 3 3.8871000 0.9913370
-P 3
- 1 60.8014000 0.1085980
- 2 13.9765000 0.4586820
- 3 3.8871000 0.6019620
-S 2
- 1 1.3529900 -0.2224010
- 2 0.5269550 1.1825200
-P 2
- 1 1.3529900 0.2192160
- 2 0.5269550 0.8223210
-S 1
- 1 0.1667140 1.0000000
-P 1
- 1 0.1667140 1.0000000
-S 1
- 1 0.0483000 1.0000000
-P 1
- 1 0.0483000 1.0000000
-
-ARGON
-S 3
- 1 1553.7100000 0.0641707
- 2 234.6780000 0.3787970
- 3 51.0121000 0.6797520
-S 3
- 1 70.0453000 -0.0974661
- 2 16.1473000 0.0390569
- 3 4.5349200 0.9999160
-P 3
- 1 70.0453000 0.1076190
- 2 16.1473000 0.4595760
- 3 4.5349200 0.6000410
-S 2
- 1 1.5420900 -0.1768660
- 2 0.6072670 1.1469000
-P 2
- 1 1.5420900 0.2556870
- 2 0.6072670 0.7898420
-S 1
- 1 0.1953730 1.0000000
-P 1
- 1 0.1953730 1.0000000
-S 1
- 1 0.0600000 1.0000000
-P 1
- 1 0.0600000 1.0000000
-
-POTASSIUM
-S 3
- 1 1721.1755000 0.0648747
- 2 260.0163300 0.3808593
- 3 56.6245540 0.6773681
-S 3
- 1 71.5572000 -0.1093429
- 2 15.4389400 0.1130640
- 3 4.4745510 0.9462575
-P 3
- 1 71.5572000 0.1339654
- 2 15.4389400 0.5302673
- 3 4.4745510 0.5117992
-S 3
- 1 4.1212750 -0.2699730
- 2 1.1886210 0.3646323
- 3 0.3756740 0.8107533
-P 3
- 1 4.1212750 0.0199492
- 2 1.1886210 0.4340213
- 3 0.3756740 0.6453226
-S 2
- 1 0.2445770 -0.2688250
- 2 0.0389720 1.1289830
-P 2
- 1 0.2445770 0.0003081
- 2 0.0389720 0.9998787
-S 1
- 1 0.0160630 1.0000000
-P 1
- 1 0.0160630 1.0000000
-S 1
- 1 0.0047000 1.0000000
-P 1
- 1 0.0047000 1.0000000
-
-CALCIUM
-S 3
- 1 1915.4348000 0.0646240
- 2 289.5332400 0.3798380
- 3 63.1063520 0.6783290
-S 3
- 1 80.3974400 -0.1093030
- 2 17.3307500 0.1089000
- 3 5.0836240 0.9492770
-P 3
- 1 80.3974400 0.1354330
- 2 17.3307500 0.5372220
- 3 5.0836240 0.5018040
-S 3
- 1 4.7822290 -0.2816070
- 2 1.4625580 0.3410510
- 3 0.4792230 0.8381040
-P 3
- 1 4.7822290 0.0190090
- 2 1.4625580 0.4360380
- 3 0.4792230 0.6386710
-S 2
- 1 0.4396820 -0.2697050
- 2 0.0591300 1.1132930
-P 2
- 1 0.4396820 0.0003080
- 2 0.0591300 0.9998960
-S 1
- 1 0.0238970 1.0000000
-P 1
- 1 0.0238970 1.0000000
-S 1
- 1 0.0071000 1.0000000
-P 1
- 1 0.0071000 1.0000000
-
-
diff --git a/data/basis/3-21++g_star b/data/basis/3-21++g_star
deleted file mode 100644
index a24a9cb9..00000000
--- a/data/basis/3-21++g_star
+++ /dev/null
@@ -1,241 +0,0 @@
-SODIUM
-S 3
- 1 547.6130000 0.0674911
- 2 82.0678000 0.3935050
- 3 17.6917000 0.6656050
-S 3
- 1 17.5407000 -0.1119370
- 2 3.7939800 0.2546540
- 3 0.9064410 0.8444170
-P 3
- 1 17.5407000 0.1282330
- 2 3.7939800 0.4715330
- 3 0.9064410 0.6042730
-S 2
- 1 0.5018240 -0.2196600
- 2 0.0609458 1.0891200
-P 2
- 1 0.5018240 0.0090665
- 2 0.0609458 0.9972020
-S 1
- 1 0.0244349 1.0000000
-P 1
- 1 0.0244349 1.0000000
-S 1
- 1 0.0076000 1.0000000
-P 1
- 1 0.0076000 1.0000000
-D 1
- 1 0.1750000 1.0000000
-
-MAGNESIUM
-S 3
- 1 652.8410000 0.0675982
- 2 98.3805000 0.3917780
- 3 21.2996000 0.6666610
-S 3
- 1 23.3727000 -0.1102460
- 2 5.1995300 0.1841190
- 3 1.3150800 0.8963990
-P 3
- 1 23.3727000 0.1210140
- 2 5.1995300 0.4628100
- 3 1.3150800 0.6069070
-S 2
- 1 0.6113490 -0.3611010
- 2 0.1418410 1.2150500
-P 2
- 1 0.6113490 0.0242633
- 2 0.1418410 0.9866730
-S 1
- 1 0.0464011 1.0000000
-P 1
- 1 0.0464011 1.0000000
-S 1
- 1 0.0146000 1.0000000
-P 1
- 1 0.0146000 1.0000000
-D 1
- 1 0.1750000 1.0000000
-
-ALUMINUM
-S 3
- 1 775.7370000 0.0668347
- 2 116.9520000 0.3890610
- 3 25.3326000 0.6694680
-S 3
- 1 29.4796000 -0.1079020
- 2 6.6331400 0.1462450
- 3 1.7267500 0.9237300
-P 3
- 1 29.4796000 0.1175740
- 2 6.6331400 0.4611740
- 3 1.7267500 0.6055350
-S 2
- 1 0.9461600 -0.3203270
- 2 0.2025060 1.1841200
-P 2
- 1 0.9461600 0.0519383
- 2 0.2025060 0.9726600
-S 1
- 1 0.0639088 1.0000000
-P 1
- 1 0.0639088 1.0000000
-S 1
- 1 0.0318000 1.0000000
-P 1
- 1 0.0318000 1.0000000
-D 1
- 1 0.3250000 1.0000000
-
-SILICON
-S 3
- 1 910.6550000 0.0660823
- 2 137.3360000 0.3862290
- 3 29.7601000 0.6723800
-S 3
- 1 36.6716000 -0.1045110
- 2 8.3172900 0.1074100
- 3 2.2164500 0.9514460
-P 3
- 1 36.6716000 0.1133550
- 2 8.3172900 0.4575780
- 3 2.2164500 0.6074270
-S 2
- 1 1.0791300 -0.3761080
- 2 0.3024220 1.2516500
-P 2
- 1 1.0791300 0.0671030
- 2 0.3024220 0.9568830
-S 1
- 1 0.0933392 1.0000000
-P 1
- 1 0.0933392 1.0000000
-S 1
- 1 0.0331000 1.0000000
-P 1
- 1 0.0331000 1.0000000
-D 1
- 1 0.4500000 1.0000000
-
-PHOSPHORUS
-S 3
- 1 1054.9000000 0.0655410
- 2 159.1950000 0.3840360
- 3 34.5304000 0.6745410
-S 3
- 1 44.2866000 -0.1021300
- 2 10.1019000 0.0815920
- 3 2.7399700 0.9697880
-P 3
- 1 44.2866000 0.1108510
- 2 10.1019000 0.4564950
- 3 2.7399700 0.6069360
-S 2
- 1 1.2186500 -0.3714950
- 2 0.3955460 1.2709900
-P 2
- 1 1.2186500 0.0915820
- 2 0.3955460 0.9349240
-S 1
- 1 0.1228110 1.0000000
-P 1
- 1 0.1228110 1.0000000
-S 1
- 1 0.0348000 1.0000000
-P 1
- 1 0.0348000 1.0000000
-D 1
- 1 0.5500000 1.0000000
-
-SULFUR
-S 3
- 1 1210.6200000 0.0650070
- 2 182.7470000 0.3820400
- 3 39.6673000 0.6765450
-S 3
- 1 52.2236000 -0.1003100
- 2 11.9629000 0.0650880
- 3 3.2891100 0.9814550
-P 3
- 1 52.2236000 0.1096460
- 2 11.9629000 0.4576490
- 3 3.2891100 0.6042610
-S 2
- 1 1.2238400 -0.2860890
- 2 0.4573030 1.2280600
-P 2
- 1 1.2238400 0.1647770
- 2 0.4573030 0.8708550
-S 1
- 1 0.1422690 1.0000000
-P 1
- 1 0.1422690 1.0000000
-S 1
- 1 0.0405000 1.0000000
-P 1
- 1 0.0405000 1.0000000
-D 1
- 1 0.6500000 1.0000000
-
-CHLORINE
-S 3
- 1 1376.4000000 0.0645827
- 2 207.8570000 0.3803630
- 3 45.1554000 0.6781900
-S 3
- 1 60.8014000 -0.0987639
- 2 13.9765000 0.0511338
- 3 3.8871000 0.9913370
-P 3
- 1 60.8014000 0.1085980
- 2 13.9765000 0.4586820
- 3 3.8871000 0.6019620
-S 2
- 1 1.3529900 -0.2224010
- 2 0.5269550 1.1825200
-P 2
- 1 1.3529900 0.2192160
- 2 0.5269550 0.8223210
-S 1
- 1 0.1667140 1.0000000
-P 1
- 1 0.1667140 1.0000000
-S 1
- 1 0.0483000 1.0000000
-P 1
- 1 0.0483000 1.0000000
-D 1
- 1 0.7500000 1.0000000
-
-ARGON
-S 3
- 1 1553.7100000 0.0641707
- 2 234.6780000 0.3787970
- 3 51.0121000 0.6797520
-S 3
- 1 70.0453000 -0.0974661
- 2 16.1473000 0.0390569
- 3 4.5349200 0.9999160
-P 3
- 1 70.0453000 0.1076190
- 2 16.1473000 0.4595760
- 3 4.5349200 0.6000410
-S 2
- 1 1.5420900 -0.1768660
- 2 0.6072670 1.1469000
-P 2
- 1 1.5420900 0.2556870
- 2 0.6072670 0.7898420
-S 1
- 1 0.1953730 1.0000000
-P 1
- 1 0.1953730 1.0000000
-S 1
- 1 0.0600000 1.0000000
-P 1
- 1 0.0600000 1.0000000
-D 1
- 1 0.8500000 1.0000000
-
-
diff --git a/data/basis/3-21g b/data/basis/3-21g
index ce1440f7..838c7f50 100644
--- a/data/basis/3-21g
+++ b/data/basis/3-21g
@@ -1,1904 +1,1917 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 3-21G
+! Description: 3-21G Split-valence basis set
+! Role: orbital
+! Version: 1 (Data from Gaussian 09)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 2
- 1 5.4471780 0.1562850
- 2 0.8245470 0.9046910
+1 0.5447178000E+01 0.1562849787E+00
+2 0.8245472400E+00 0.9046908767E+00
S 1
- 1 0.1831920 1.0000000
+1 0.1831915800E+00 1.0000000
HELIUM
S 2
- 1 13.6267000 0.1752300
- 2 1.9993500 0.8934830
+1 0.1362670000E+02 0.1752298718E+00
+2 0.1999350000E+01 0.8934823465E+00
S 1
- 1 0.3829930 1.0000000
+1 0.3829930000E+00 1.0000000
LITHIUM
S 3
- 1 36.8382000 0.0696686
- 2 5.4817200 0.3813460
- 3 1.1132700 0.6817020
+1 0.3683820000E+02 0.6966866381E-01
+2 0.5481720000E+01 0.3813463493E+00
+3 0.1113270000E+01 0.6817026244E+00
S 2
- 1 0.5402050 -0.2631270
- 2 0.1022550 1.1433900
-P 2
- 1 0.5402050 0.1615460
- 2 0.1022550 0.9156630
+1 0.5402050000E+00 -0.2631264058E+00
+2 0.1022550000E+00 0.1143387418E+01
S 1
- 1 0.0285650 1.0000000
+1 0.2856450000E-01 0.1000000000E+01
+P 2
+1 0.5402050000E+00 0.1615459708E+00
+2 0.1022550000E+00 0.9156628347E+00
P 1
- 1 0.0285650 1.0000000
+1 0.2856450000E-01 0.1000000000E+01
BERYLLIUM
S 3
- 1 71.8876000 0.0644263
- 2 10.7289000 0.3660960
- 3 2.2220500 0.6959340
+1 0.7188760000E+02 0.6442630975E-01
+2 0.1072890000E+02 0.3660960554E+00
+3 0.2222050000E+01 0.6959341053E+00
S 2
- 1 1.2954800 -0.4210640
- 2 0.2688810 1.2240700
-P 2
- 1 1.2954800 0.2051320
- 2 0.2688810 0.8825280
+1 0.1295480000E+01 -0.4210640659E+00
+2 0.2688810000E+00 0.1224070192E+01
S 1
- 1 0.0773500 1.0000000
+1 0.7735010000E-01 0.1000000000E+01
+P 2
+1 0.1295480000E+01 0.2051319237E+00
+2 0.2688810000E+00 0.8825276719E+00
P 1
- 1 0.0773500 1.0000000
+1 0.7735010000E-01 0.1000000000E+01
BORON
S 3
- 1 116.4340000 0.0629605
- 2 17.4314000 0.3633040
- 3 3.6801600 0.6972550
+1 0.1164340000E+03 0.6296046589E-01
+2 0.1743140000E+02 0.3633038032E+00
+3 0.3680160000E+01 0.6972546223E+00
S 2
- 1 2.2818700 -0.3686620
- 2 0.4652480 1.1994400
-P 2
- 1 2.2818700 0.2311520
- 2 0.4652480 0.8667640
+1 0.2281870000E+01 -0.3686634773E+00
+2 0.4652480000E+00 0.1199444806E+01
S 1
- 1 0.1243280 1.0000000
+1 0.1243280000E+00 0.1000000000E+01
+P 2
+1 0.2281870000E+01 0.2311519023E+00
+2 0.4652480000E+00 0.8667636337E+00
P 1
- 1 0.1243280 1.0000000
+1 0.1243280000E+00 0.1000000000E+01
CARBON
S 3
- 1 172.2560000 0.0617669
- 2 25.9109000 0.3587940
- 3 5.5333500 0.7007130
+1 0.1722560000E+03 0.6176690738E-01
+2 0.2591090000E+02 0.3587940429E+00
+3 0.5533350000E+01 0.7007130837E+00
S 2
- 1 3.6649800 -0.3958970
- 2 0.7705450 1.2158400
-P 2
- 1 3.6649800 0.2364600
- 2 0.7705450 0.8606190
+1 0.3664980000E+01 -0.3958951621E+00
+2 0.7705450000E+00 0.1215834356E+01
S 1
- 1 0.1958570 1.0000000
+1 0.1958570000E+00 0.1000000000E+01
+P 2
+1 0.3664980000E+01 0.2364599466E+00
+2 0.7705450000E+00 0.8606188057E+00
P 1
- 1 0.1958570 1.0000000
+1 0.1958570000E+00 0.1000000000E+01
NITROGEN
S 3
- 1 242.7660000 0.0598657
- 2 36.4851000 0.3529550
- 3 7.8144900 0.7065130
+1 0.2427660000E+03 0.5986570051E-01
+2 0.3648510000E+02 0.3529550030E+00
+3 0.7814490000E+01 0.7065130060E+00
S 2
- 1 5.4252200 -0.4133010
- 2 1.1491500 1.2244200
-P 2
- 1 5.4252200 0.2379720
- 2 1.1491500 0.8589530
+1 0.5425220000E+01 -0.4133000774E+00
+2 0.1149150000E+01 0.1224417267E+01
S 1
- 1 0.2832050 1.0000000
+1 0.2832050000E+00 0.1000000000E+01
+P 2
+1 0.5425220000E+01 0.2379720162E+00
+2 0.1149150000E+01 0.8589530586E+00
P 1
- 1 0.2832050 1.0000000
+1 0.2832050000E+00 0.1000000000E+01
OXYGEN
S 3
- 1 322.0370000 0.0592394
- 2 48.4308000 0.3515000
- 3 10.4206000 0.7076580
+1 0.3220370000E+03 0.5923939339E-01
+2 0.4843080000E+02 0.3514999608E+00
+3 0.1042060000E+02 0.7076579210E+00
S 2
- 1 7.4029400 -0.4044530
- 2 1.5762000 1.2215600
-P 2
- 1 7.4029400 0.2445860
- 2 1.5762000 0.8539550
+1 0.7402940000E+01 -0.4044535832E+00
+2 0.1576200000E+01 0.1221561761E+01
S 1
- 1 0.3736840 1.0000000
+1 0.3736840000E+00 0.1000000000E+01
+P 2
+1 0.7402940000E+01 0.2445861070E+00
+2 0.1576200000E+01 0.8539553735E+00
P 1
- 1 0.3736840 1.0000000
+1 0.3736840000E+00 0.1000000000E+01
FLUORINE
S 3
- 1 413.8010000 0.0585483
- 2 62.2446000 0.3493080
- 3 13.4340000 0.7096320
+1 0.4138010000E+03 0.5854830293E-01
+2 0.6224460000E+02 0.3493080175E+00
+3 0.1343400000E+02 0.7096320355E+00
S 2
- 1 9.7775900 -0.4073270
- 2 2.0861700 1.2231400
-P 2
- 1 9.7775900 0.2466800
- 2 2.0861700 0.8523210
+1 0.9777590000E+01 -0.4073262777E+00
+2 0.2086170000E+01 0.1223137831E+01
S 1
- 1 0.4823830 1.0000000
+1 0.4823830000E+00 0.1000000000E+01
+P 2
+1 0.9777590000E+01 0.2466800032E+00
+2 0.2086170000E+01 0.8523210110E+00
P 1
- 1 0.4823830 1.0000000
+1 0.4823830000E+00 0.1000000000E+01
NEON
S 3
- 1 515.7240000 0.0581430
- 2 77.6538000 0.3479510
- 3 16.8136000 0.7107140
+1 0.5157240000E+03 0.5814303044E-01
+2 0.7765380000E+02 0.3479511822E+00
+3 0.1681360000E+02 0.7107143721E+00
S 2
- 1 12.4830000 -0.4099220
- 2 2.6645100 1.2243100
-P 2
- 1 12.4830000 0.2474600
- 2 2.6645100 0.8517430
+1 0.1248300000E+02 -0.4099223208E+00
+2 0.2664510000E+01 0.1224310958E+01
S 1
- 1 0.6062500 1.0000000
+1 0.6062500000E+00 0.1000000000E+01
+P 2
+1 0.1248300000E+02 0.2474599836E+00
+2 0.2664510000E+01 0.8517429435E+00
P 1
- 1 0.6062500 1.0000000
+1 0.6062500000E+00 0.1000000000E+01
SODIUM
S 3
- 1 547.6130000 0.0674911
- 2 82.0678000 0.3935050
- 3 17.6917000 0.6656050
+1 0.5476130000E+03 0.6749111801E-01
+2 0.8206780000E+02 0.3935051050E+00
+3 0.1769170000E+02 0.6656051776E+00
S 3
- 1 17.5407000 -0.1119370
- 2 3.7939800 0.2546540
- 3 0.9064410 0.8444170
-P 3
- 1 17.5407000 0.1282330
- 2 3.7939800 0.4715330
- 3 0.9064410 0.6042730
+1 0.1754070000E+02 -0.1119370290E+00
+2 0.3793980000E+01 0.2546540659E+00
+3 0.9064410000E+00 0.8444172187E+00
S 2
- 1 0.5018240 -0.2196600
- 2 0.0609458 1.0891200
-P 2
- 1 0.5018240 0.0090665
- 2 0.0609458 0.9972020
+1 0.5018240000E+00 -0.2196604975E+00
+2 0.6094580000E-01 0.1089122467E+01
S 1
- 1 0.0244349 1.0000000
+1 0.2443490000E-01 0.1000000000E+01
+P 3
+1 0.1754070000E+02 0.1282330093E+00
+2 0.3793980000E+01 0.4715330341E+00
+3 0.9064410000E+00 0.6042730437E+00
+P 2
+1 0.5018240000E+00 0.9066487958E-02
+2 0.6094580000E-01 0.9972017754E+00
P 1
- 1 0.0244349 1.0000000
+1 0.2443490000E-01 0.1000000000E+01
MAGNESIUM
S 3
- 1 652.8410000 0.0675982
- 2 98.3805000 0.3917780
- 3 21.2996000 0.6666610
+1 0.6528410000E+03 0.6759814295E-01
+2 0.9838050000E+02 0.3917776694E+00
+3 0.2129960000E+02 0.6666604374E+00
S 3
- 1 23.3727000 -0.1102460
- 2 5.1995300 0.1841190
- 3 1.3150800 0.8963990
-P 3
- 1 23.3727000 0.1210140
- 2 5.1995300 0.4628100
- 3 1.3150800 0.6069070
+1 0.2337270000E+02 -0.1102459524E+00
+2 0.5199530000E+01 0.1841189206E+00
+3 0.1315080000E+01 0.8963986133E+00
S 2
- 1 0.6113490 -0.3611010
- 2 0.1418410 1.2150500
-P 2
- 1 0.6113490 0.0242633
- 2 0.1418410 0.9866730
+1 0.6113490000E+00 -0.3611025933E+00
+2 0.1418410000E+00 0.1215055361E+01
S 1
- 1 0.0464011 1.0000000
+1 0.4640110000E-01 0.1000000000E+01
+P 3
+1 0.2337270000E+02 0.1210138991E+00
+2 0.5199530000E+01 0.4628096140E+00
+3 0.1315080000E+01 0.6069064938E+00
+P 2
+1 0.6113490000E+00 0.2426330920E-01
+2 0.1418410000E+00 0.9866733739E+00
P 1
- 1 0.0464011 1.0000000
+1 0.4640110000E-01 0.1000000000E+01
ALUMINUM
S 3
- 1 775.7370000 0.0668347
- 2 116.9520000 0.3890610
- 3 25.3326000 0.6694680
+1 0.7757370000E+03 0.6683469647E-01
+2 0.1169520000E+03 0.3890609795E+00
+3 0.2533260000E+02 0.6694679647E+00
S 3
- 1 29.4796000 -0.1079020
- 2 6.6331400 0.1462450
- 3 1.7267500 0.9237300
-P 3
- 1 29.4796000 0.1175740
- 2 6.6331400 0.4611740
- 3 1.7267500 0.6055350
+1 0.2947960000E+02 -0.1079020233E+00
+2 0.6633140000E+01 0.1462450316E+00
+3 0.1726750000E+01 0.9237301994E+00
S 2
- 1 0.9461600 -0.3203270
- 2 0.2025060 1.1841200
-P 2
- 1 0.9461600 0.0519383
- 2 0.2025060 0.9726600
+1 0.9461600000E+00 -0.3203269091E+00
+2 0.2025060000E+00 0.1184119664E+01
S 1
- 1 0.0639088 1.0000000
+1 0.6390880000E-01 0.1000000000E+01
+P 3
+1 0.2947960000E+02 0.1175739856E+00
+2 0.6633140000E+01 0.4611739433E+00
+3 0.1726750000E+01 0.6055349256E+00
+P 2
+1 0.9461600000E+00 0.5193828087E-01
+2 0.2025060000E+00 0.9726596417E+00
P 1
- 1 0.0639088 1.0000000
+1 0.6390880000E-01 0.1000000000E+01
SILICON
S 3
- 1 910.6550000 0.0660823
- 2 137.3360000 0.3862290
- 3 29.7601000 0.6723800
+1 0.9106550000E+03 0.6608223959E-01
+2 0.1373360000E+03 0.3862286469E+00
+3 0.2976010000E+02 0.6723793854E+00
S 3
- 1 36.6716000 -0.1045110
- 2 8.3172900 0.1074100
- 3 2.2164500 0.9514460
-P 3
- 1 36.6716000 0.1133550
- 2 8.3172900 0.4575780
- 3 2.2164500 0.6074270
+1 0.3667160000E+02 -0.1045110359E+00
+2 0.8317290000E+01 0.1074100369E+00
+3 0.2216450000E+01 0.9514463269E+00
S 2
- 1 1.0791300 -0.3761080
- 2 0.3024220 1.2516500
-P 2
- 1 1.0791300 0.0671030
- 2 0.3024220 0.9568830
+1 0.1079130000E+01 -0.3761078795E+00
+2 0.3024220000E+00 0.1251649599E+01
S 1
- 1 0.0933392 1.0000000
+1 0.9333920000E-01 0.1000000000E+01
+P 3
+1 0.3667160000E+02 0.1133550147E+00
+2 0.8317290000E+01 0.4575780593E+00
+3 0.2216450000E+01 0.6074270787E+00
+P 2
+1 0.1079130000E+01 0.6710299112E-01
+2 0.3024220000E+00 0.9568828734E+00
P 1
- 1 0.0933392 1.0000000
+1 0.9333920000E-01 0.1000000000E+01
PHOSPHORUS
S 3
- 1 1054.9000000 0.0655410
- 2 159.1950000 0.3840360
- 3 34.5304000 0.6745410
+1 0.1054900000E+04 0.6554071355E-01
+2 0.1591950000E+03 0.3840360794E+00
+3 0.3453040000E+02 0.6745411394E+00
S 3
- 1 44.2866000 -0.1021300
- 2 10.1019000 0.0815920
- 3 2.7399700 0.9697880
-P 3
- 1 44.2866000 0.1108510
- 2 10.1019000 0.4564950
- 3 2.7399700 0.6069360
+1 0.4428660000E+02 -0.1021300535E+00
+2 0.1010190000E+02 0.8159224271E-01
+3 0.2739970000E+01 0.9697885076E+00
S 2
- 1 1.2186500 -0.3714950
- 2 0.3955460 1.2709900
-P 2
- 1 1.2186500 0.0915820
- 2 0.3955460 0.9349240
+1 0.1218650000E+01 -0.3714960219E+00
+2 0.3955460000E+00 0.1270993496E+01
S 1
- 1 0.1228110 1.0000000
+1 0.1228110000E+00 0.1000000000E+01
+P 3
+1 0.4428660000E+02 0.1108510025E+00
+2 0.1010190000E+02 0.4564950104E+00
+3 0.2739970000E+01 0.6069360139E+00
+P 2
+1 0.1218650000E+01 0.9158231022E-01
+2 0.3955460000E+00 0.9349241043E+00
P 1
- 1 0.1228110 1.0000000
+1 0.1228110000E+00 0.1000000000E+01
SULFUR
S 3
- 1 1210.6200000 0.0650070
- 2 182.7470000 0.3820400
- 3 39.6673000 0.6765450
+1 0.1210620000E+04 0.6500708187E-01
+2 0.1827470000E+03 0.3820398935E+00
+3 0.3966730000E+02 0.6765448113E+00
S 3
- 1 52.2236000 -0.1003100
- 2 11.9629000 0.0650880
- 3 3.2891100 0.9814550
-P 3
- 1 52.2236000 0.1096460
- 2 11.9629000 0.4576490
- 3 3.2891100 0.6042610
+1 0.5222360000E+02 -0.1003099399E+00
+2 0.1196290000E+02 0.6508766099E-01
+3 0.3289110000E+01 0.9814544117E+00
S 2
- 1 1.2238400 -0.2860890
- 2 0.4573030 1.2280600
-P 2
- 1 1.2238400 0.1647770
- 2 0.4573030 0.8708550
+1 0.1223840000E+01 -0.2860888537E+00
+2 0.4573030000E+00 0.1228059372E+01
S 1
- 1 0.1422690 1.0000000
+1 0.1422690000E+00 0.1000000000E+01
+P 3
+1 0.5222360000E+02 0.1096459702E+00
+2 0.1196290000E+02 0.4576488757E+00
+3 0.3289110000E+01 0.6042608359E+00
+P 2
+1 0.1223840000E+01 0.1647769947E+00
+2 0.4573030000E+00 0.8708549722E+00
P 1
- 1 0.1422690 1.0000000
+1 0.1422690000E+00 0.1000000000E+01
CHLORINE
S 3
- 1 1376.4000000 0.0645827
- 2 207.8570000 0.3803630
- 3 45.1554000 0.6781900
+1 0.1376400000E+04 0.6458270228E-01
+2 0.2078570000E+03 0.3803630134E+00
+3 0.4515540000E+02 0.6781900239E+00
S 3
- 1 60.8014000 -0.0987639
- 2 13.9765000 0.0511338
- 3 3.8871000 0.9913370
-P 3
- 1 60.8014000 0.1085980
- 2 13.9765000 0.4586820
- 3 3.8871000 0.6019620
+1 0.6080140000E+02 -0.9876395275E-01
+2 0.1397650000E+02 0.5113382731E-01
+3 0.3887100000E+01 0.9913375295E+00
S 2
- 1 1.3529900 -0.2224010
- 2 0.5269550 1.1825200
-P 2
- 1 1.3529900 0.2192160
- 2 0.5269550 0.8223210
+1 0.1352990000E+01 -0.2224014841E+00
+2 0.5269550000E+00 0.1182522574E+01
S 1
- 1 0.1667140 1.0000000
+1 0.1667140000E+00 0.1000000000E+01
+P 3
+1 0.6080140000E+02 0.1085980585E+00
+2 0.1397650000E+02 0.4586822471E+00
+3 0.3887100000E+01 0.6019623243E+00
+P 2
+1 0.1352990000E+01 0.2192157972E+00
+2 0.5269550000E+00 0.8223202393E+00
P 1
- 1 0.1667140 1.0000000
+1 0.1667140000E+00 0.1000000000E+01
ARGON
S 3
- 1 1553.7100000 0.0641707
- 2 234.6780000 0.3787970
- 3 51.0121000 0.6797520
+1 0.1553710000E+04 0.6417071258E-01
+2 0.2346780000E+03 0.3787970742E+00
+3 0.5101210000E+02 0.6797521332E+00
S 3
- 1 70.0453000 -0.0974661
- 2 16.1473000 0.0390569
- 3 4.5349200 0.9999160
-P 3
- 1 70.0453000 0.1076190
- 2 16.1473000 0.4595760
- 3 4.5349200 0.6000410
+1 0.7004530000E+02 -0.9746613989E-01
+2 0.1614730000E+02 0.3905691599E-01
+3 0.4534920000E+01 0.9999164093E+00
S 2
- 1 1.5420900 -0.1768660
- 2 0.6072670 1.1469000
-P 2
- 1 1.5420900 0.2556870
- 2 0.6072670 0.7898420
+1 0.1542090000E+01 -0.1768655685E+00
+2 0.6072670000E+00 0.1146897202E+01
S 1
- 1 0.1953730 1.0000000
+1 0.1953730000E+00 0.1000000000E+01
+P 3
+1 0.7004530000E+02 0.1076190408E+00
+2 0.1614730000E+02 0.4595761744E+00
+3 0.4534920000E+01 0.6000412277E+00
+P 2
+1 0.1542090000E+01 0.2556870130E+00
+2 0.6072670000E+00 0.7898420401E+00
P 1
- 1 0.1953730 1.0000000
+1 0.1953730000E+00 0.1000000000E+01
POTASSIUM
S 3
- 1 1721.1755000 0.0648747
- 2 260.0163300 0.3808593
- 3 56.6245540 0.6773681
+1 0.1721175500E+04 0.6487469617E-01
+2 0.2600163300E+03 0.3808592775E+00
+3 0.5662455400E+02 0.6773680600E+00
S 3
- 1 71.5572000 -0.1093429
- 2 15.4389400 0.1130640
- 3 4.4745510 0.9462575
-P 3
- 1 71.5572000 0.1339654
- 2 15.4389400 0.5302673
- 3 4.4745510 0.5117992
+1 0.7155720000E+02 -0.1093428919E+00
+2 0.1543894240E+02 0.1130640319E+00
+3 0.4474551050E+01 0.9462575025E+00
S 3
- 1 4.1212750 -0.2699730
- 2 1.1886210 0.3646323
- 3 0.3756740 0.8107533
-P 3
- 1 4.1212750 0.0199492
- 2 1.1886210 0.4340213
- 3 0.3756740 0.6453226
+1 0.4121275290E+01 -0.2699729532E+00
+2 0.1188620640E+01 0.3646322562E+00
+3 0.3756738350E+00 0.8107532645E+00
S 2
- 1 0.2445770 -0.2688250
- 2 0.0389720 1.1289830
-P 2
- 1 0.2445770 0.0003081
- 2 0.0389720 0.9998787
+1 0.2445765580E+00 -0.2688250168E+00
+2 0.3897174940E-01 0.1128982555E+01
S 1
- 1 0.0160630 1.0000000
+1 0.1606254630E-01 0.1000000000E+01
+P 3
+1 0.7155720000E+02 0.1339654251E+00
+2 0.1543894240E+02 0.5302672723E+00
+3 0.4474551050E+01 0.5117991842E+00
+P 3
+1 0.4121275290E+01 0.1994922290E-01
+2 0.1188620640E+01 0.4340213019E+00
+3 0.3756738350E+00 0.6453225709E+00
+P 2
+1 0.2445765580E+00 0.3081035470E-03
+2 0.3897174940E-01 0.9998787160E+00
P 1
- 1 0.0160630 1.0000000
+1 0.1606254630E-01 0.1000000000E+01
CALCIUM
S 3
- 1 1915.4348000 0.0646240
- 2 289.5332400 0.3798380
- 3 63.1063520 0.6783290
+1 0.1915434800E+04 0.6462369791E-01
+2 0.2895332400E+03 0.3798375877E+00
+3 0.6310635200E+02 0.6783293781E+00
S 3
- 1 80.3974400 -0.1093030
- 2 17.3307500 0.1089000
- 3 5.0836240 0.9492770
-P 3
- 1 80.3974400 0.1354330
- 2 17.3307500 0.5372220
- 3 5.0836240 0.5018040
+1 0.8039744200E+02 -0.1093027800E+00
+2 0.1733075030E+02 0.1088995760E+00
+3 0.5083623800E+01 0.9492767537E+00
S 3
- 1 4.7822290 -0.2816070
- 2 1.4625580 0.3410510
- 3 0.4792230 0.8381040
-P 3
- 1 4.7822290 0.0190090
- 2 1.4625580 0.4360380
- 3 0.4792230 0.6386710
+1 0.4782229420E+01 -0.2816073771E+00
+2 0.1462557920E+01 0.3410510241E+00
+3 0.4792229560E+00 0.8381044043E+00
S 2
- 1 0.4396820 -0.2697050
- 2 0.0591300 1.1132930
-P 2
- 1 0.4396820 0.0003080
- 2 0.0591300 0.9998960
+1 0.4396824240E+00 -0.2697048570E+00
+2 0.5913040160E-01 0.1113292710E+01
S 1
- 1 0.0238970 1.0000000
+1 0.2389701170E-01 0.1000000000E+01
+P 3
+1 0.8039744200E+02 0.1354331590E+00
+2 0.1733075030E+02 0.5372214579E+00
+3 0.5083623800E+01 0.5018043829E+00
+P 3
+1 0.4782229420E+01 0.1900927729E-01
+2 0.1462557920E+01 0.4360377329E+00
+3 0.4792229560E+00 0.6386709258E+00
+P 2
+1 0.4396824240E+00 0.3081105070E-03
+2 0.5913040160E-01 0.9998964139E+00
P 1
- 1 0.0238970 1.0000000
+1 0.2389701170E-01 0.1000000000E+01
SCANDIUM
S 3
- 1 2119.8870000 0.0644210
- 2 320.4299000 0.3791600
- 3 69.8989300 0.6789630
+1 0.2119887400E+04 0.6442079848E-01
+2 0.3204298600E+03 0.3791602911E+00
+3 0.6989892800E+02 0.6789628840E+00
S 3
- 1 89.7645000 -0.1093840
- 2 19.3851000 0.1050700
- 3 5.7314230 0.9522050
-P 3
- 1 89.7645000 0.1363280
- 2 19.3851000 0.5418600
- 3 5.7314230 0.4950550
+1 0.8976450310E+02 -0.1093837050E+00
+2 0.1938509550E+02 0.1050698720E+00
+3 0.5731423090E+01 0.9522045460E+00
S 3
- 1 5.4919380 -0.2852110
- 2 1.7437420 0.3241550
- 3 0.5662270 0.8565920
-P 3
- 1 5.4919380 0.0176140
- 2 1.7437420 0.4336450
- 3 0.5662270 0.6425510
+1 0.5491937640E+01 -0.2852107400E+00
+2 0.1743741510E+01 0.3241555420E+00
+3 0.5662273420E+00 0.8565920529E+00
S 2
- 1 0.5168020 -0.2626780
- 2 0.0672140 1.1080790
-P 2
- 1 0.5168020 0.0003270
- 2 0.0672140 0.9998930
+1 0.5168015080E+00 -0.2626779794E+00
+2 0.6721403840E-01 0.1108078977E+01
S 1
- 1 0.0259850 1.0000000
+1 0.2598451790E-01 0.1000000000E+01
+P 3
+1 0.8976450310E+02 0.1363278069E+00
+2 0.1938509550E+02 0.5418597835E+00
+3 0.5731423090E+01 0.4950550715E+00
+P 3
+1 0.5491937640E+01 0.1761355971E-01
+2 0.1743741510E+01 0.4336448242E+00
+3 0.5662273420E+00 0.6425506952E+00
+P 2
+1 0.5168015080E+00 0.3270566751E-03
+2 0.6721403840E-01 0.9998935093E+00
P 1
- 1 0.0259850 1.0000000
+1 0.2598451790E-01 0.1000000000E+01
D 2
- 1 5.7222150 0.2652360
- 2 1.3608490 0.8558610
+1 0.5722214800E+01 0.2652364479E+00
+2 0.1360849500E+01 0.8558605398E+00
D 1
- 1 0.3226520 1.0000000
+1 0.3226516200E+00 1.0000000
TITANIUM
S 3
- 1 2335.0200000 0.0642170
- 2 353.0441000 0.3784120
- 3 77.0584500 0.6796810
+1 0.2335019800E+04 0.6421660118E-01
+2 0.3530441500E+03 0.3784120069E+00
+3 0.7705845200E+02 0.6796813125E+00
S 3
- 1 99.5738700 -0.1094720
- 2 21.5467100 0.1019430
- 3 6.4139650 0.9546220
-P 3
- 1 99.5738700 0.1372970
- 2 21.5467100 0.5458750
- 3 6.4139650 0.4890680
+1 0.9957387050E+02 -0.1094719070E+00
+2 0.2154670630E+02 0.1019426710E+00
+3 0.6413965470E+01 0.9546223767E+00
S 3
- 1 6.2382790 -0.2861370
- 2 1.9961080 0.3218280
- 3 0.6464900 0.8595510
-P 3
- 1 6.2382790 0.0192370
- 2 1.9961080 0.4404420
- 3 0.6464900 0.6356200
+1 0.6238279440E+01 -0.2861371630E+00
+2 0.1996107510E+01 0.3218277600E+00
+3 0.6464898720E+00 0.8595510999E+00
S 2
- 1 0.5732850 -0.2424500
- 2 0.0731190 1.1000750
-P 2
- 1 0.5732850 0.0002920
- 2 0.0731190 0.9999070
+1 0.5732848810E+00 -0.2424499988E+00
+2 0.7311942300E-01 0.1100074629E+01
S 1
- 1 0.0265380 1.0000000
+1 0.2653793780E-01 0.1000000000E+01
+P 3
+1 0.9957387050E+02 0.1372966030E+00
+2 0.2154670630E+02 0.5458753479E+00
+3 0.6413965470E+01 0.4890680879E+00
+P 3
+1 0.6238279440E+01 0.1923665080E-01
+2 0.1996107510E+01 0.4404421590E+00
+3 0.6464898720E+00 0.6356195070E+00
+P 2
+1 0.5732848810E+00 0.2920157911E-03
+2 0.7311942300E-01 0.9999066954E+00
P 1
- 1 0.0265380 1.0000000
+1 0.2653793780E-01 0.1000000000E+01
D 2
- 1 7.0836660 0.2629210
- 2 1.7096340 0.8557720
+1 0.7083666100E+01 0.2629209951E+00
+2 0.1709634100E+01 0.8557720832E+00
D 1
- 1 0.4141230 1.0000000
+1 0.4141224800E+00 1.0000000
VANADIUM
S 3
- 1 2563.8770000 0.0639480
- 2 387.5340000 0.3775940
- 3 84.5982300 0.6805420
+1 0.2563877200E+04 0.6394750087E-01
+2 0.3875340400E+03 0.3775940051E+00
+3 0.8459822900E+02 0.6805421093E+00
S 3
- 1 109.7938000 -0.1098360
- 2 23.7692100 0.1007070
- 3 7.1229610 0.9556330
-P 3
- 1 109.7938000 0.1384210
- 2 23.7692100 0.5504890
- 3 7.1229610 0.4824170
+1 0.1097938210E+03 -0.1098355310E+00
+2 0.2376921260E+02 0.1007070390E+00
+3 0.7122961440E+01 0.9556327203E+00
S 3
- 1 6.9812040 -0.2884590
- 2 2.2198390 0.3364360
- 3 0.7198030 0.8481900
-P 3
- 1 6.9812040 0.0218210
- 2 2.2198390 0.4567620
- 3 0.7198030 0.6186750
+1 0.6981204030E+01 -0.2884588118E+00
+2 0.2219839200E+01 0.3364356998E+00
+3 0.7198030150E+00 0.8481903234E+00
S 2
- 1 0.6312620 -0.2364900
- 2 0.0800620 1.0977210
-P 2
- 1 0.6312620 0.0001900
- 2 0.0800620 0.9999400
+1 0.6312619520E+00 -0.2364898790E+00
+2 0.8006166240E-01 0.1097720655E+01
S 1
- 1 0.0288650 1.0000000
+1 0.2886489170E-01 0.1000000000E+01
+P 3
+1 0.1097938210E+03 0.1384209690E+00
+2 0.2376921260E+02 0.5504894170E+00
+3 0.7122961440E+01 0.4824165320E+00
+P 3
+1 0.6981204030E+01 0.2182075430E-01
+2 0.2219839200E+01 0.4567615759E+00
+3 0.7198030150E+00 0.6186749609E+00
+P 2
+1 0.6312619520E+00 0.1899535820E-03
+2 0.8006166240E-01 0.9999396449E+00
P 1
- 1 0.0288650 1.0000000
+1 0.2886489170E-01 0.1000000000E+01
D 2
- 1 8.3429170 0.2640620
- 2 2.0329440 0.8539660
+1 0.8342916900E+01 0.2640620000E+00
+2 0.2032944100E+01 0.8539664831E+00
D 1
- 1 0.4957120 1.0000000
+1 0.4957115400E+00 1.0000000
CHROMIUM
S 3
- 1 2798.2940000 0.0638240
- 2 423.1370000 0.3770840
- 3 92.4388600 0.6809890
+1 0.2798294400E+04 0.6382379506E-01
+2 0.4231369600E+03 0.3770839708E+00
+3 0.9243886100E+02 0.6809888473E+00
S 3
- 1 120.2806000 -0.1177790
- 2 26.0372700 0.1014310
- 3 7.8441720 0.9571980
-P 3
- 1 120.2806000 0.1398780
- 2 26.0372700 0.5559830
- 3 7.8441720 0.4748180
+1 0.1202805620E+03 -0.1177790010E+00
+2 0.2603727080E+02 0.1014311230E+00
+3 0.7844172480E+01 0.9571981377E+00
S 3
- 1 7.7932760 -0.2888570
- 2 2.4971960 0.3351150
- 3 0.8051420 0.8502480
-P 3
- 1 7.7932760 0.0221850
- 2 2.4971960 0.4616250
- 3 0.8051420 0.6145390
+1 0.7793275650E+01 -0.2888567131E+00
+2 0.2497196130E+01 0.3351146841E+00
+3 0.8051418920E+00 0.8502480973E+00
S 2
- 1 0.7039210 -0.2322510
- 2 0.0861620 1.0936710
-P 2
- 1 0.7039210 0.0001800
- 2 0.0861620 0.9999450
+1 0.7039205640E+00 -0.2322507691E+00
+2 0.8616195330E-01 0.1093671325E+01
S 1
- 1 0.0321990 1.0000000
+1 0.3219881930E-01 0.1000000000E+01
+P 3
+1 0.1202805620E+03 0.1398781830E+00
+2 0.2603727080E+02 0.5559834482E+00
+3 0.7844172480E+01 0.4748183482E+00
+P 3
+1 0.7793275650E+01 0.2218470920E-01
+2 0.2497196130E+01 0.4616249951E+00
+3 0.8051418920E+00 0.6145386131E+00
+P 2
+1 0.7039205640E+00 0.1799644840E-03
+2 0.8616195330E-01 0.9999447611E+00
P 1
- 1 0.0321990 1.0000000
+1 0.3219881930E-01 0.1000000000E+01
D 2
- 1 9.6253390 0.2655960
- 2 2.3622640 0.8521560
+1 0.9625338600E+01 0.2655959100E+00
+2 0.2362264300E+01 0.8521556801E+00
D 1
- 1 0.5770940 1.0000000
+1 0.5770944000E+00 1.0000000
MANGANESE
S 3
- 1 3041.6860000 0.0637450
- 2 460.0901000 0.3767490
- 3 100.5958000 0.6812470
+1 0.3041685900E+04 0.6374489896E-01
+2 0.4600900600E+03 0.3767489939E+00
+3 0.1005957700E+03 0.6812473889E+00
S 3
- 1 131.7673000 -0.1102960
- 2 28.5691500 0.0981900
- 3 8.6605010 0.9576590
-P 3
- 1 131.7673000 0.1404540
- 2 28.5691500 0.5578020
- 3 8.6605010 0.4715010
+1 0.1317673140E+03 -0.1102963670E+00
+2 0.2856915210E+02 0.9818963362E-01
+3 0.8660501060E+01 0.9576594692E+00
S 3
- 1 8.5690810 -0.2917140
- 2 2.7681780 0.3439630
- 3 0.8872880 0.8451980
-P 3
- 1 8.5690810 0.0242240
- 2 2.7681780 0.4686600
- 3 0.8872880 0.6074210
+1 0.8569080670E+01 -0.2917135460E+00
+2 0.2768178450E+01 0.3439630141E+00
+3 0.8872882100E+00 0.8451974601E+00
S 2
- 1 0.7674430 -0.2300040
- 2 0.0920250 1.0914500
-P 2
- 1 0.7674430 0.0003080
- 2 0.0920250 0.9999070
+1 0.7674426160E+00 -0.2300038851E+00
+2 0.9202526740E-01 0.1091450305E+01
S 1
- 1 0.0332650 1.0000000
+1 0.3326489750E-01 0.1000000000E+01
+P 3
+1 0.1317673140E+03 0.1404540159E+00
+2 0.2856915210E+02 0.5578022288E+00
+3 0.8660501060E+01 0.4715006178E+00
+P 3
+1 0.8569080670E+01 0.2422378882E-01
+2 0.2768178450E+01 0.4686597613E+00
+3 0.8872882100E+00 0.6074211264E+00
+P 2
+1 0.7674426160E+00 0.3078885511E-03
+2 0.9202526740E-01 0.9999073623E+00
P 1
- 1 0.0332650 1.0000000
+1 0.3326489750E-01 0.1000000000E+01
D 2
- 1 11.0688400 0.2652720
- 2 2.7307070 0.8517950
+1 0.1106883900E+02 0.2652718099E+00
+2 0.2730706800E+01 0.8517944796E+00
D 1
- 1 0.6685090 1.0000000
+1 0.6685094800E+00 1.0000000
IRON
S 3
- 1 3299.1840000 0.0635860
- 2 499.0886000 0.3762020
- 3 109.1614000 0.6817850
+1 0.3299183700E+04 0.6358589971E-01
+2 0.4990885600E+03 0.3762015983E+00
+3 0.1091613700E+03 0.6817844969E+00
S 3
- 1 143.4652000 -0.1105520
- 2 31.1685800 0.0968470
- 3 9.4836120 0.9587970
-P 3
- 1 143.4652000 0.1411010
- 2 31.1685800 0.5603870
- 3 9.4836120 0.4676440
+1 0.1434651730E+03 -0.1105517190E+00
+2 0.3116857540E+02 0.9684680919E-01
+3 0.9483612400E+01 0.9587974389E+00
S 3
- 1 9.4645650 -0.2920560
- 2 3.1003730 0.3375240
- 3 0.9864930 0.8519420
-P 3
- 1 9.4645650 0.0237620
- 2 3.1003730 0.4689110
- 3 0.9864930 0.6083110
+1 0.9464564900E+01 -0.2920555188E+00
+2 0.3100373440E+01 0.3375235918E+00
+3 0.9864930090E+00 0.8519416294E+00
S 2
- 1 0.8534120 -0.2279440
- 2 0.0988120 1.0882870
-P 2
- 1 0.8534120 -0.0004260
- 2 0.0988120 1.0001240
+1 0.8534123410E+00 -0.2279441130E+00
+2 0.9881221800E-01 0.1088287380E+01
S 1
- 1 0.0364420 1.0000000
+1 0.3644213760E-01 0.1000000000E+01
+P 3
+1 0.1434651730E+03 0.1411006120E+00
+2 0.3116857540E+02 0.5603873671E+00
+3 0.9483612400E+01 0.4676443540E+00
+P 3
+1 0.9464564900E+01 0.2376201300E-01
+2 0.3100373440E+01 0.4689112821E+00
+3 0.9864930090E+00 0.6083112671E+00
+P 2
+1 0.8534123410E+00 -0.4262652045E-03
+2 0.9881221800E-01 0.1000123759E+01
P 1
- 1 0.0364420 1.0000000
+1 0.3644213760E-01 0.1000000000E+01
D 2
- 1 12.3544900 0.2686110
- 2 3.0556050 0.8492720
+1 0.1235448930E+02 0.2686109881E+00
+2 0.3055605300E+01 0.8492716654E+00
D 1
- 1 0.7385910 1.0000000
+1 0.7385908900E+00 1.0000000
COBALT
S 3
- 1 3564.7620000 0.0634870
- 2 539.3908000 0.3758180
- 3 118.0449000 0.6821220
+1 0.3564762200E+04 0.6348660328E-01
+2 0.5393908500E+03 0.3758181194E+00
+3 0.1180448900E+03 0.6821217353E+00
S 3
- 1 155.4382000 -0.1109870
- 2 33.8156100 0.0967670
- 3 10.3332300 0.9589920
-P 3
- 1 155.4382000 0.1420640
- 2 33.8156100 0.5634440
- 3 10.3332300 0.4630240
+1 0.1554382480E+03 -0.1109867210E+00
+2 0.3381561360E+02 0.9676741612E-01
+3 0.1033323420E+02 0.9589921222E+00
S 3
- 1 10.3815200 -0.2922620
- 2 3.3827140 0.3432510
- 3 1.0769540 0.8469630
-P 3
- 1 10.3815200 0.0263130
- 2 3.3827140 0.4769170
- 3 1.0769540 0.5991540
+1 0.1038152410E+02 -0.2922621778E+00
+2 0.3382714340E+01 0.3432507278E+00
+3 0.1076953850E+01 0.8469634444E+00
S 2
- 1 0.9090150 -0.2174600
- 2 0.1050410 1.0849980
-P 2
- 1 0.9090150 0.0002280
- 2 0.1050410 0.9999340
+1 0.9090155490E+00 -0.2174599202E+00
+2 0.1050405600E+00 0.1084998461E+01
S 1
- 1 0.0372570 1.0000000
+1 0.3725657630E-01 0.1000000000E+01
+P 3
+1 0.1554382480E+03 0.1420641590E+00
+2 0.3381561360E+02 0.5634438691E+00
+3 0.1033323420E+02 0.4630244281E+00
+P 3
+1 0.1038152410E+02 0.2631326050E-01
+2 0.3382714340E+01 0.4769170349E+00
+3 0.1076953850E+01 0.5991542759E+00
+P 2
+1 0.9090155490E+00 0.2284428400E-03
+2 0.1050405600E+00 0.9999337380E+00
P 1
- 1 0.0372570 1.0000000
+1 0.3725657630E-01 0.1000000000E+01
D 2
- 1 13.7407000 0.2709550
- 2 3.4089830 0.8473420
+1 0.1374069800E+02 0.2709549812E+00
+2 0.3408982900E+01 0.8473420555E+00
D 1
- 1 0.8186410 1.0000000
+1 0.8186409500E+00 1.0000000
NICKEL
S 3
- 1 3848.0050000 0.0632660
- 2 582.0307000 0.3751710
- 3 127.3674000 0.6828240
+1 0.3848005100E+04 0.6326609847E-01
+2 0.5820306900E+03 0.3751709909E+00
+3 0.1273674400E+03 0.6828237835E+00
S 3
- 1 168.2896000 -0.1111150
- 2 36.6563300 0.0953240
- 3 11.2321200 0.9601610
-P 3
- 1 168.2896000 0.1424900
- 2 36.6563300 0.5655470
- 3 11.2321200 0.4599930
+1 0.1682895830E+03 -0.1111150760E+00
+2 0.3665633040E+02 0.9532380108E-01
+3 0.1123212360E+02 0.9601612858E+00
S 3
- 1 11.3587700 -0.2920600
- 2 3.7388460 0.3375410
- 3 1.1824630 0.8525330
-P 3
- 1 11.3587700 0.0261380
- 2 3.7388460 0.4765980
- 3 1.1824630 0.6003800
+1 0.1135877310E+02 -0.2920603921E+00
+2 0.3738846220E+01 0.3375407231E+00
+3 0.1182462700E+01 0.8525329813E+00
S 2
- 1 0.9889040 -0.2136870
- 2 0.1110250 1.0819330
-P 2
- 1 0.9889040 0.0002940
- 2 0.1110250 0.9999170
+1 0.9889038410E+00 -0.2136872217E+00
+2 0.1110249640E+00 0.1081932884E+01
S 1
- 1 0.0392580 1.0000000
+1 0.3925822490E-01 0.1000000000E+01
+P 3
+1 0.1682895830E+03 0.1424904900E+00
+2 0.3665633040E+02 0.5655469960E+00
+3 0.1123212360E+02 0.4599925870E+00
+P 3
+1 0.1135877310E+02 0.2613762460E-01
+2 0.3738846220E+01 0.4765979969E+00
+3 0.1182462700E+01 0.6003798419E+00
+P 2
+1 0.9889038410E+00 0.2943514090E-03
+2 0.1110249640E+00 0.9999170232E+00
P 1
- 1 0.0392580 1.0000000
+1 0.3925822490E-01 0.1000000000E+01
D 2
- 1 15.2206900 0.2726060
- 2 3.7860200 0.8459280
+1 0.1522069400E+02 0.2726059660E+00
+2 0.3786020100E+01 0.8459279070E+00
D 1
- 1 0.9045570 1.0000000
+1 0.9045573900E+00 1.0000000
COPPER
S 3
- 1 4134.3020000 0.0631880
- 2 625.4912000 0.3748450
- 3 136.9556000 0.6831000
+1 0.4134302200E+04 0.6318780134E-01
+2 0.6254912200E+03 0.3748448080E+00
+3 0.1369555600E+03 0.6831002145E+00
S 3
- 1 181.4960000 -0.1113200
- 2 39.5743100 0.0944870
- 3 12.1624600 0.9608790
-P 3
- 1 181.4960000 0.1430840
- 2 39.5743100 0.5677560
- 3 12.1624600 0.4567140
+1 0.1814960330E+03 -0.1113198390E+00
+2 0.3957431190E+02 0.9448678911E-01
+3 0.1216246380E+02 0.9608790191E+00
S 3
- 1 12.3511100 -0.2922230
- 2 4.0496510 0.3429910
- 3 1.2792250 0.8479460
-P 3
- 1 12.3511100 0.0277270
- 2 4.0496510 0.4835240
- 3 1.2792250 0.5929780
+1 0.1235111490E+02 -0.2922230629E+00
+2 0.4049651020E+01 0.3429908579E+00
+3 0.1279225380E+01 0.8479462667E+00
S 2
- 1 1.0498040 -0.2065080
- 2 0.1169330 1.0792730
-P 2
- 1 1.0498040 0.0001390
- 2 0.1169330 0.9999610
+1 0.1048299940E+01 -0.2054980895E+00
+2 0.1171180220E+00 0.1079158637E+01
S 1
- 1 0.0007510 1.0000000
+1 0.4054498690E-01 0.1000000000E+01
+P 3
+1 0.1814960330E+03 0.1430844431E+00
+2 0.3957431190E+02 0.5677561013E+00
+3 0.1216246380E+02 0.4567141082E+00
+P 3
+1 0.1235111490E+02 0.2772713539E-01
+2 0.4049651020E+01 0.4835244178E+00
+3 0.1279225380E+01 0.5929778748E+00
+P 2
+1 0.1048299940E+01 0.1984900050E-03
+2 0.1171180220E+00 0.9999443279E+00
P 1
- 1 0.0007510 1.0000000
+1 0.4054498690E-01 0.1000000000E+01
D 2
- 1 16.7593800 0.2741120
- 2 4.1789770 0.8446250
+1 0.1675937600E+02 0.2741125481E+00
+2 0.4178976900E+01 0.8446244862E+00
D 1
- 1 0.9943270 1.0000000
+1 0.9943270400E+00 1.0000000
ZINC
S 3
- 1 4432.2880000 0.0630930
- 2 670.6601000 0.3745040
- 3 146.9024000 0.6834160
+1 0.4432288500E+04 0.6309280449E-01
+2 0.6706601200E+03 0.3745038267E+00
+3 0.1469024500E+03 0.6834160486E+00
S 3
- 1 195.0042000 -0.1116280
- 2 42.5688900 0.0943360
- 3 13.1214300 0.9611000
-P 3
- 1 195.0042000 0.1438060
- 2 42.5688900 0.5700020
- 3 13.1214300 0.4533120
+1 0.1950041870E+03 -0.1116283369E+00
+2 0.4256889150E+02 0.9433552835E-01
+3 0.1312143450E+02 0.9611002465E+00
S 3
- 1 13.4023100 -0.2917810
- 2 4.3999060 0.3426140
- 3 1.3851480 0.8482840
-P 3
- 1 13.4023100 0.0287050
- 2 4.3999060 0.4862520
- 3 1.3851480 0.5902350
+1 0.1340230550E+02 -0.2917811139E+00
+2 0.4399906380E+01 0.3426145478E+00
+3 0.1385147570E+01 0.8482839836E+00
S 2
- 1 1.1215580 -0.2023710
- 2 0.1229440 1.0770350
-P 2
- 1 1.1215580 0.0003440
- 2 0.1229440 0.9999050
+1 0.1121558010E+01 -0.2023706257E+00
+2 0.1229436400E+00 0.1077034778E+01
S 1
- 1 0.0421930 1.0000000
+1 0.4219327240E-01 0.1000000000E+01
+P 3
+1 0.1950041870E+03 0.1438054630E+00
+2 0.4256889150E+02 0.5700018768E+00
+3 0.1312143450E+02 0.4533118549E+00
+P 3
+1 0.1340230550E+02 0.2870528232E-01
+2 0.4399906380E+01 0.4862514674E+00
+3 0.1385147570E+01 0.5902352525E+00
+P 2
+1 0.1121558010E+01 0.3440940799E-03
+2 0.1229436400E+00 0.9999052838E+00
P 1
- 1 0.0421930 1.0000000
+1 0.4219327240E-01 0.1000000000E+01
D 2
- 1 18.3682000 0.2753860
- 2 4.5913040 0.8434770
+1 0.1836820200E+02 0.2753856309E+00
+2 0.4591304100E+01 0.8434772897E+00
D 1
- 1 1.0902030 1.0000000
+1 0.1090202600E+01 1.0000000
GALLIUM
S 3
- 1 4751.8979000 0.0628400
- 2 718.9205400 0.3736110
- 3 157.4459200 0.6843630
+1 0.4751897900E+04 0.6283960439E-01
+2 0.7189205400E+03 0.3736112261E+00
+3 0.1574459200E+03 0.6843626478E+00
S 3
- 1 209.5834000 -0.1115160
- 2 45.6917100 0.0926960
- 3 14.1329700 0.9622870
-P 3
- 1 209.5834000 0.1442660
- 2 45.6917100 0.5731780
- 3 14.1329700 0.4490860
+1 0.2095834380E+03 -0.1115161570E+00
+2 0.4569171330E+02 0.9269636382E-01
+3 0.1413296880E+02 0.9622870572E+00
S 3
- 1 14.5995400 0.2910290
- 2 4.8608420 -0.3231880
- 3 1.5491110 -0.8643910
-P 3
- 1 14.5995400 0.0265620
- 2 4.8608420 0.4833140
- 3 1.5491110 0.5924300
+1 0.1459953900E+02 0.2910292410E+00
+2 0.4860842130E+01 -0.3231875870E+00
+3 0.1549110700E+01 -0.8643910510E+00
S 2
- 1 1.2679430 -0.2851310
- 2 0.1883990 1.1280220
-P 2
- 1 1.2679430 0.0301830
- 2 0.1883990 0.9884660
+1 0.1267942770E+01 -0.2851306292E+00
+2 0.1883995380E+00 0.1128022057E+01
S 1
- 1 0.0572370 1.0000000
+1 0.5723675570E-01 0.1000000000E+01
+P 3
+1 0.2095834380E+03 0.1442658399E+00
+2 0.4569171330E+02 0.5731775198E+00
+3 0.1413296880E+02 0.4490857768E+00
+P 3
+1 0.1459953900E+02 0.2656185960E-01
+2 0.4860842130E+01 0.4833136630E+00
+3 0.1549110700E+01 0.5924303820E+00
+P 2
+1 0.1267942770E+01 0.3018346401E-01
+2 0.1883995380E+00 0.9884658284E+00
P 1
- 1 0.0572370 1.0000000
+1 0.5723675570E-01 0.1000000000E+01
D 3
- 1 21.2925300 0.1619900
- 2 5.3931660 0.5116740
- 3 1.3338830 0.5898730
+1 0.2129253000E+02 0.1619895026E+00
+2 0.5393166200E+01 0.5116739083E+00
+3 0.1333882800E+01 0.5898732096E+00
GERMANIUM
S 3
- 1 5073.7499000 0.0627250
- 2 767.7241700 0.3731670
- 3 168.1888100 0.6847870
+1 0.5073749900E+04 0.6272490086E-01
+2 0.7677241700E+03 0.3731671051E+00
+3 0.1681888100E+03 0.6847867093E+00
S 3
- 1 224.4360000 -0.1115150
- 2 48.9554300 0.0912000
- 3 15.1837000 0.9634490
-P 3
- 1 224.4360000 0.1446400
- 2 48.9554300 0.5753800
- 3 15.1837000 0.4459950
+1 0.2244360270E+03 -0.1115149850E+00
+2 0.4895542850E+02 0.9120021360E-01
+3 0.1518370510E+02 0.9634490850E+00
S 3
- 1 15.9125700 -0.2895650
- 2 5.4414370 0.2938830
- 3 1.7426030 0.8891990
-P 3
- 1 15.9125700 0.0229730
- 2 5.4414370 0.4732450
- 3 1.7426030 0.6032780
+1 0.1591257150E+02 -0.2895652279E+00
+2 0.5441436790E+01 0.2938828279E+00
+3 0.1742603230E+01 0.8891993228E+00
S 2
- 1 1.4665380 -0.3967340
- 2 0.2630930 1.1906700
-P 2
- 1 1.4665380 0.0278930
- 2 0.2630930 0.9874900
+1 0.1466538460E+01 -0.3967339034E+00
+2 0.2630933590E+00 0.1190669835E+01
S 1
- 1 0.0848210 1.0000000
+1 0.8482071760E-01 0.1000000000E+01
+P 3
+1 0.2244360270E+03 0.1446395310E+00
+2 0.4895542850E+02 0.5753795618E+00
+3 0.1518370510E+02 0.4459948609E+00
+P 3
+1 0.1591257150E+02 0.2297302161E-01
+2 0.5441436790E+01 0.4732446592E+00
+3 0.1742603230E+01 0.6032778983E+00
+P 2
+1 0.1466538460E+01 0.2789293999E-01
+2 0.2630933590E+00 0.9874900937E+00
P 1
- 1 0.0848210 1.0000000
+1 0.8482071760E-01 0.1000000000E+01
D 3
- 1 24.3214210 0.1577990
- 2 6.2238140 0.5114920
- 3 1.5887370 0.5857700
+1 0.2432142100E+02 0.1577984994E+00
+2 0.6223813500E+01 0.5114921980E+00
+3 0.1588737500E+01 0.5857702977E+00
ARSENIC
S 3
- 1 5407.6138000 0.0626010
- 2 818.1743600 0.3727790
- 3 179.2656900 0.6851840
+1 0.5407613800E+04 0.6260110038E-01
+2 0.8181743600E+03 0.3727790022E+00
+3 0.1792656900E+03 0.6851842041E+00
S 3
- 1 237.7783000 -0.1128380
- 2 54.2566200 0.0872270
- 3 16.3280300 0.9681880
-P 3
- 1 237.7783000 0.1496800
- 2 54.2566200 0.5623220
- 3 16.3280300 0.4593230
+1 0.2377782880E+03 -0.1128384290E+00
+2 0.5425662270E+02 0.8722743790E-01
+3 0.1632802910E+02 0.9681882750E+00
S 3
- 1 17.1018500 -0.2914540
- 2 5.8051440 0.2969620
- 3 1.9020840 0.8865790
-P 3
- 1 17.1018500 0.0256860
- 2 5.8051440 0.4833970
- 3 1.9020840 0.5887850
+1 0.1710185320E+02 -0.2914536779E+00
+2 0.5805144110E+01 0.2969618919E+00
+3 0.1902084190E+01 0.8865791037E+00
S 2
- 1 1.6754040 -0.5057610
- 2 0.3416560 1.2517640
-P 2
- 1 1.6754040 0.0252820
- 2 0.3416560 0.9874330
+1 0.1675403610E+01 -0.5057609655E+00
+2 0.3416557060E+00 0.1251764524E+01
S 1
- 1 0.1136300 1.0000000
+1 0.1136303120E+00 0.1000000000E+01
+P 3
+1 0.2377782880E+03 0.1496797750E+00
+2 0.5425662270E+02 0.5623222652E+00
+3 0.1632802910E+02 0.4593234971E+00
+P 3
+1 0.1710185320E+02 0.2568559179E-01
+2 0.5805144110E+01 0.4833968069E+00
+3 0.1902084190E+01 0.5887853959E+00
+P 2
+1 0.1675403610E+01 0.2528246599E-01
+2 0.3416557060E+00 0.9874328358E+00
P 1
- 1 0.1136300 1.0000000
+1 0.1136303120E+00 0.1000000000E+01
D 3
- 1 27.4372090 0.1544950
- 2 7.0840440 0.5114320
- 3 1.8558230 0.5821940
+1 0.2743720900E+02 0.1544952053E+00
+2 0.7084044000E+01 0.5114318176E+00
+3 0.1855822600E+01 0.5821935201E+00
SELENIUM
S 3
- 1 5751.3215000 0.0624930
- 2 870.2572100 0.3723680
- 3 190.7294900 0.6855800
+1 0.5751321500E+04 0.6249340240E-01
+2 0.8702572100E+03 0.3723683143E+00
+3 0.1907294900E+03 0.6855799263E+00
S 3
- 1 255.0164000 -0.1119080
- 2 55.5765400 0.0909990
- 3 17.3566100 0.9636680
-P 3
- 1 255.0164000 0.1461490
- 2 55.5765400 0.5813710
- 3 17.3566100 0.4374600
+1 0.2550163960E+03 -0.1119076329E+00
+2 0.5557653980E+02 0.9099935806E-01
+3 0.1735661220E+02 0.9636681735E+00
S 3
- 1 18.4456800 -0.2917930
- 2 6.3287590 0.2846210
- 3 2.0967580 0.8973050
-P 3
- 1 18.4456800 0.0244210
- 2 6.3287590 0.4833650
- 3 2.0967580 0.5879040
+1 0.1844567560E+02 -0.2917925089E+00
+2 0.6328758670E+01 0.2846211839E+00
+3 0.2096757630E+01 0.8973051926E+00
S 2
- 1 1.8726330 -0.5677640
- 2 0.4174740 1.2941270
-P 2
- 1 1.8726330 0.0282550
- 2 0.4174740 0.9849060
+1 0.1872633330E+01 -0.5677638749E+00
+2 0.4174736440E+00 0.1294126620E+01
S 1
- 1 0.1370910 1.0000000
+1 0.1370906930E+00 0.1000000000E+01
+P 3
+1 0.2550163960E+03 0.1461488110E+00
+2 0.5557653980E+02 0.5813713921E+00
+3 0.1735661220E+02 0.4374597450E+00
+P 3
+1 0.1844567560E+02 0.2442140969E-01
+2 0.6328758670E+01 0.4833648278E+00
+3 0.2096757630E+01 0.5879038048E+00
+P 2
+1 0.1872633330E+01 0.2825548500E-01
+2 0.4174736440E+00 0.9849059642E+00
P 1
- 1 0.1370910 1.0000000
+1 0.1370906930E+00 0.1000000000E+01
D 3
- 1 30.6274640 0.1519860
- 2 7.9712760 0.5116400
- 3 2.1348100 0.5786940
+1 0.3062746400E+02 0.1519857962E+00
+2 0.7971276400E+01 0.5116402873E+00
+3 0.2134809700E+01 0.5786935856E+00
BROMINE
S 3
- 1 6103.2899000 0.0624180
- 2 923.6974300 0.3720410
- 3 202.5203100 0.6858730
+1 0.6103289900E+04 0.6241750453E-01
+2 0.9236974300E+03 0.3720414270E+00
+3 0.2025203100E+03 0.6858728498E+00
S 3
- 1 270.6015000 -0.1121490
- 2 58.2535700 0.0931450
- 3 18.4693300 0.9616790
-P 3
- 1 270.6015000 0.1477510
- 2 58.2535700 0.6010560
- 3 18.4693300 0.4128700
+1 0.2706015060E+03 -0.1121486999E+00
+2 0.5825357430E+02 0.9314450925E-01
+3 0.1846932670E+02 0.9616793735E+00
S 3
- 1 19.7614200 -0.2938700
- 2 6.8217520 0.2802660
- 3 2.2916290 0.9020360
-P 3
- 1 19.7614200 0.0250070
- 2 6.8217520 0.4866100
- 3 2.2916290 0.5824230
+1 0.1976142580E+02 -0.2938703890E+00
+2 0.6821751780E+01 0.2802663020E+00
+3 0.2291628830E+01 0.9020357111E+00
S 2
- 1 2.1312060 -0.6518030
- 2 0.4993540 1.3360120
-P 2
- 1 2.1312060 0.0287080
- 2 0.4993540 0.9840700
+1 0.2131205580E+01 -0.6518030629E+00
+2 0.4993537140E+00 0.1336012176E+01
S 1
- 1 0.1647640 1.0000000
+1 0.1647636630E+00 0.1000000000E+01
+P 3
+1 0.2706015060E+03 0.1477513840E+00
+2 0.5825357430E+02 0.6010556940E+00
+3 0.1846932670E+02 0.4128703850E+00
+P 3
+1 0.1976142580E+02 0.2500708519E-01
+2 0.6821751780E+01 0.4866098019E+00
+3 0.2291628830E+01 0.5824233508E+00
+P 2
+1 0.2131205580E+01 0.2870833401E-01
+2 0.4993537140E+00 0.9840695395E+00
P 1
- 1 0.1647640 1.0000000
+1 0.1647636630E+00 0.1000000000E+01
D 3
- 1 33.9650970 0.1496670
- 2 8.9008310 0.5117480
- 3 2.4284360 0.5759150
+1 0.3396509700E+02 0.1496665998E+00
+2 0.8900831200E+01 0.5117474993E+00
+3 0.2428436000E+01 0.5759147992E+00
KRYPTON
S 3
- 1 6446.6307000 0.0625400
- 2 976.8757000 0.3721070
- 3 214.4795500 0.6856110
+1 0.6446630700E+04 0.6253980013E-01
+2 0.9768757000E+03 0.3721075008E+00
+3 0.2144795500E+03 0.6856107014E+00
S 3
- 1 287.6446000 -0.1120610
- 2 62.6200900 0.0901390
- 3 19.6917400 0.9643300
-P 3
- 1 287.6446000 0.1475280
- 2 62.6200900 0.5868920
- 3 19.6917400 0.4295070
+1 0.2876446250E+03 -0.1120607140E+00
+2 0.6262008730E+02 0.9013913269E-01
+3 0.1969174380E+02 0.9643301108E+00
S 3
- 1 21.1232100 -0.2958170
- 2 7.3032860 0.2792170
- 3 2.4888500 0.9037300
-P 3
- 1 21.1232100 0.0260700
- 2 7.3032860 0.4922500
- 3 2.4888500 0.5742740
+1 0.2112321280E+02 -0.2958173240E+00
+2 0.7303285520E+01 0.2792166830E+00
+3 0.2488849890E+01 0.9037303051E+00
S 2
- 1 2.3613740 -0.7202450
- 2 0.5860160 1.3768460
-P 2
- 1 2.3613740 0.0287750
- 2 0.5860160 0.9833390
+1 0.2361373760E+01 -0.7202454254E+00
+2 0.5860160490E+00 0.1376846015E+01
S 1
- 1 0.1944470 1.0000000
+1 0.1944473480E+00 0.1000000000E+01
+P 3
+1 0.2876446250E+03 0.1475279021E+00
+2 0.6262008730E+02 0.5868918503E+00
+3 0.1969174380E+02 0.4295067732E+00
+P 3
+1 0.2112321280E+02 0.2606954870E-01
+2 0.7303285520E+01 0.4922497550E+00
+3 0.2488849890E+01 0.5742737490E+00
+P 2
+1 0.2361373760E+01 0.2877517760E-01
+2 0.5860160490E+00 0.9833390701E+00
P 1
- 1 0.1944470 1.0000000
+1 0.1944473480E+00 0.1000000000E+01
D 3
- 1 37.3681030 0.1479470
- 2 9.8543130 0.5121720
- 3 2.7327950 0.5729500
+1 0.3736810300E+02 0.1479466054E+00
+2 0.9854313100E+01 0.5121719185E+00
+3 0.2732795500E+01 0.5729498207E+00
RUBIDIUM
S 3
- 1 6816.7225000 0.0624960
- 2 1033.0007000 0.3719500
- 3 226.9086100 0.6857290
+1 0.6816722500E+04 0.6249620050E-01
+2 0.1033000700E+04 0.3719500029E+00
+3 0.2269086100E+03 0.6857293054E+00
S 3
- 1 304.1283000 -0.1123300
- 2 66.2605800 0.0907510
- 3 20.9194500 0.9639410
-P 3
- 1 304.1283000 0.1484410
- 2 66.2605800 0.5891250
- 3 20.9194500 0.4258250
+1 0.3041283190E+03 -0.1123296170E+00
+2 0.6626058030E+02 0.9075080238E-01
+3 0.2091944730E+02 0.9639409908E+00
S 3
- 1 22.4653300 -0.3004850
- 2 7.8774680 0.2783570
- 3 2.7052710 0.9076100
-P 3
- 1 22.4653300 0.0244540
- 2 7.8774680 0.4944540
- 3 2.7052710 0.5718570
+1 0.2246532550E+02 -0.3004849970E+00
+2 0.7877468360E+01 0.2783565750E+00
+3 0.2705271250E+01 0.9076098970E+00
S 3
- 1 2.6921160 -0.3311620
- 2 0.7230560 0.5096990
- 3 0.2598380 0.6982460
-P 3
- 1 2.6921160 0.0119010
- 2 0.7230560 0.4951730
- 3 0.2598380 0.5737240
+1 0.2692115730E+01 -0.3311623420E+00
+2 0.7230562880E+00 0.5096991340E+00
+3 0.2598382590E+00 0.6982461430E+00
S 2
- 1 0.1897140 -0.2711930
- 2 0.0339970 1.1415500
-P 2
- 1 0.1897140 0.0003080
- 2 0.0339970 0.9998650
+1 0.1897140210E+00 -0.2711927264E+00
+2 0.3399725700E-01 0.1141549502E+01
S 1
- 1 0.0147120 1.0000000
+1 0.1471231270E-01 0.1000000000E+01
+P 3
+1 0.3041283190E+03 0.1484408888E+00
+2 0.6626058030E+02 0.5891247423E+00
+3 0.2091944730E+02 0.4258251255E+00
+P 3
+1 0.2246532550E+02 0.2445409561E-01
+2 0.7877468360E+01 0.4944538491E+00
+3 0.2705271250E+01 0.5718567161E+00
+P 3
+1 0.2692115730E+01 0.1190050559E-01
+2 0.7230562880E+00 0.4951731447E+00
+3 0.2598382590E+00 0.5737244147E+00
+P 2
+1 0.1897140210E+00 0.3081009049E-03
+2 0.3399725700E-01 0.9998653826E+00
P 1
- 1 0.0147120 1.0000000
+1 0.1471231270E-01 0.1000000000E+01
D 3
- 1 40.8660310 0.1466040
- 2 10.8408850 0.5127250
- 3 3.0508340 0.5699800
+1 0.4086603100E+02 0.1466037007E+00
+2 0.1084088500E+02 0.5127252025E+00
+3 0.3050834100E+01 0.5699804027E+00
STRONTIUM
S 3
- 1 7215.4735000 0.0622820
- 2 1092.8519000 0.3713100
- 3 239.9818200 0.6864440
+1 0.7215473500E+04 0.6228180400E-01
+2 0.1092851900E+04 0.3713101238E+00
+3 0.2399818200E+03 0.6864439441E+00
S 3
- 1 322.1246000 -0.1122350
- 2 70.0904600 0.0895440
- 3 22.1764100 0.9648130
-P 3
- 1 322.1246000 0.1488370
- 2 70.0904600 0.5919470
- 3 22.1764100 0.4221710
+1 0.3221245830E+03 -0.1122353181E+00
+2 0.7009045940E+02 0.8954359874E-01
+3 0.2217640630E+02 0.9648134634E+00
S 3
- 1 23.9276300 -0.3024720
- 2 8.4751140 0.2700840
- 3 2.9429340 0.9159200
-P 3
- 1 23.9276300 0.0248370
- 2 8.4751140 0.4934780
- 3 2.9429340 0.5709830
+1 0.2392763060E+02 -0.3024718119E+00
+2 0.8475113790E+01 0.2700840889E+00
+3 0.2942934140E+01 0.9159199867E+00
S 3
- 1 2.9409660 -0.3519850
- 2 0.8523560 0.4972550
- 3 0.3215370 0.7238600
-P 3
- 1 2.9409660 0.0097230
- 2 0.8523560 0.4983220
- 3 0.3215370 0.5650560
+1 0.2940966360E+01 -0.3519845979E+00
+2 0.8523558630E+00 0.4972545548E+00
+3 0.3215374960E+00 0.7238597817E+00
S 2
- 1 0.3480420 -0.2851470
- 2 0.0481770 1.1209390
-P 2
- 1 0.3480420 0.0003080
- 2 0.0481770 0.9998930
+1 0.3480419380E+00 -0.2851468337E+00
+2 0.4817714650E-01 0.1120939249E+01
S 1
- 1 0.0218030 1.0000000
+1 0.2180335040E-01 0.1000000000E+01
+P 3
+1 0.3221245830E+03 0.1488368389E+00
+2 0.7009045940E+02 0.5919465646E+00
+3 0.2217640630E+02 0.4221715147E+00
+P 3
+1 0.2392763060E+02 0.2483697501E-01
+2 0.8475113790E+01 0.4934775082E+00
+3 0.2942934140E+01 0.5709829252E+00
+P 3
+1 0.2940966360E+01 0.9723335540E-02
+2 0.8523558630E+00 0.4983219640E+00
+3 0.3215374960E+00 0.5650561210E+00
+P 2
+1 0.3480419380E+00 0.3081096440E-03
+2 0.4817714650E-01 0.9998935359E+00
P 1
- 1 0.0218030 1.0000000
+1 0.2180335040E-01 0.1000000000E+01
D 3
- 1 44.5661150 0.1451270
- 2 11.8814890 0.5130680
- 3 3.3875580 0.5676640
+1 0.4456611500E+02 0.1451270982E+00
+2 0.1188148900E+02 0.5130676936E+00
+3 0.3387557900E+01 0.5676639929E+00
YTTRIUM
S 3
- 1 7646.4210000 0.0618910
- 2 1156.8630000 0.3702070
- 3 253.7152000 0.6877560
+1 0.7646421000E+04 0.6189049853E-01
+2 0.1156862600E+04 0.3702067912E+00
+3 0.2537151800E+03 0.6877559836E+00
S 3
- 1 341.8540000 -0.1119000
- 2 74.2098600 0.0868050
- 3 23.5135200 0.9667850
-P 3
- 1 341.8540000 0.1485720
- 2 74.2098600 0.5943070
- 3 23.5135200 0.4196040
+1 0.3418539800E+03 -0.1119000560E+00
+2 0.7420986040E+02 0.8680523582E-01
+3 0.2351352040E+02 0.9667846673E+00
S 3
- 1 18.8626000 -1.4778730
- 2 16.4540500 1.3472590
- 3 3.4845000 1.0062310
-P 3
- 1 18.8626000 -0.7041410
- 2 16.4540500 1.0578620
- 3 3.4845000 0.7393820
+1 0.1886260390E+02 -0.1477873303E+01
+2 0.1645405200E+02 0.1347258752E+01
+3 0.3484499530E+01 0.1006230782E+01
S 3
- 1 3.2217330 -0.3699580
- 2 1.0507050 0.4308640
- 3 0.3925920 0.8020870
-P 3
- 1 3.2217330 0.0024940
- 2 1.0507050 0.4537620
- 3 0.3925920 0.6130680
+1 0.3221732720E+01 -0.3699579711E+00
+2 0.1050704660E+01 0.4308638621E+00
+3 0.3925922690E+00 0.8020873682E+00
S 2
- 1 0.4327640 -0.3464580
- 2 0.0570120 1.1327770
-P 2
- 1 0.4327640 -0.0013370
- 2 0.0570120 1.0004400
+1 0.4327637070E+00 -0.3464582050E+00
+2 0.5701219000E-01 0.1132776617E+01
S 1
- 1 0.0237540 1.0000000
+1 0.2375370010E-01 0.1000000000E+01
+P 3
+1 0.3418539800E+03 0.1485716599E+00
+2 0.7420986040E+02 0.5943066506E+00
+3 0.2351352040E+02 0.4196039557E+00
+P 3
+1 0.1886260390E+02 -0.7041406643E+00
+2 0.1645405200E+02 0.1057861620E+01
+3 0.3484499530E+01 0.7393821373E+00
+P 3
+1 0.3221732720E+01 0.2494434829E-02
+2 0.1050704660E+01 0.4537622898E+00
+3 0.3925922690E+00 0.6130678517E+00
+P 2
+1 0.4327637070E+00 -0.1336559069E-02
+2 0.5701219000E-01 0.1000439599E+01
P 1
- 1 0.0237540 1.0000000
+1 0.2375370010E-01 0.1000000000E+01
D 3
- 1 50.3537500 0.1367960
- 2 13.5307800 0.5019060
- 3 3.9449960 0.5788600
+1 0.5035375300E+02 0.1367955945E+00
+2 0.1353078000E+02 0.5019061798E+00
+3 0.3944996000E+01 0.5788597767E+00
D 2
- 1 1.5301370 0.3384030
- 2 0.6300670 0.7293290
+1 0.1530137400E+01 0.3384032639E+00
+2 0.6300673400E+00 0.7293289459E+00
D 1
- 1 0.2165880 1.0000000
+1 0.2165884300E+00 1.0000000
ZIRCONIUM
S 3
- 1 8084.5920000 0.0615780
- 2 1221.6680000 0.3693990
- 3 267.6917000 0.6887280
+1 0.8084591900E+04 0.6157760047E-01
+2 0.1221667800E+04 0.3693989028E+00
+3 0.2676917300E+03 0.6887280052E+00
S 3
- 1 361.0212000 -0.1119070
- 2 78.3049500 0.0858400
- 3 24.8452300 0.9675130
-P 3
- 1 361.0212000 0.1487620
- 2 78.3049500 0.5965690
- 3 24.8452300 0.4167850
+1 0.3610211930E+03 -0.1119067180E+00
+2 0.7830494800E+02 0.8583992663E-01
+3 0.2484522920E+02 0.9675130223E+00
S 3
- 1 20.0062800 -1.5443490
- 2 17.5741500 1.4095960
- 3 3.7429850 1.0093490
-P 3
- 1 20.0062800 -0.7568480
- 2 17.5741500 1.1120900
- 3 3.7429850 0.7368020
+1 0.2000627700E+02 -0.1544348624E+01
+2 0.1757414640E+02 0.1409596044E+01
+3 0.3742985070E+01 0.1009349253E+01
S 3
- 1 3.5547880 -0.3793870
- 2 1.1789920 0.4232850
- 3 0.4446970 0.8140680
-P 3
- 1 3.5547880 0.0025990
- 2 1.1789920 0.4599760
- 3 0.4446970 0.6058490
+1 0.3554788440E+01 -0.3793873088E+00
+2 0.1178992360E+01 0.4232847258E+00
+3 0.4446965590E+00 0.8140675616E+00
S 2
- 1 0.5050490 -0.3295120
- 2 0.0621160 1.1207090
-P 2
- 1 0.5050490 -0.0012490
- 2 0.0621160 1.0003840
+1 0.5050488190E+00 -0.3295117829E+00
+2 0.6211612260E-01 0.1120709453E+01
S 1
- 1 0.0255800 1.0000000
+1 0.2557955310E-01 0.1000000000E+01
+P 3
+1 0.3610211930E+03 0.1487616111E+00
+2 0.7830494800E+02 0.5965690004E+00
+3 0.2484522920E+02 0.4167848772E+00
+P 3
+1 0.2000627700E+02 -0.7568479798E+00
+2 0.1757414640E+02 0.1112090061E+01
+3 0.3742985070E+01 0.7368023798E+00
+P 3
+1 0.3554788440E+01 0.2599454819E-02
+2 0.1178992360E+01 0.4599758038E+00
+3 0.4446965590E+00 0.6058485068E+00
+P 2
+1 0.5050488190E+00 -0.1248930019E-02
+2 0.6211612260E-01 0.1000384339E+01
P 1
- 1 0.0255800 1.0000000
+1 0.2557955310E-01 0.1000000000E+01
D 3
- 1 54.7232300 0.1348240
- 2 14.7741600 0.5005540
- 3 4.3589610 0.5787820
+1 0.5472323200E+02 0.1348239976E+00
+2 0.1477416400E+02 0.5005543911E+00
+3 0.4358961200E+01 0.5787822897E+00
D 2
- 1 1.8628420 0.2850320
- 2 0.6433130 0.7972070
+1 0.1862842400E+01 0.2850320290E+00
+2 0.6433135400E+00 0.7972073721E+00
D 1
- 1 0.1993950 1.0000000
+1 0.1993953800E+00 1.0000000
NIOBIUM
S 3
- 1 8466.5170000 0.0618040
- 2 1281.2610000 0.3698050
- 3 281.2311000 0.6880790
+1 0.8466517300E+04 0.6180380361E-01
+2 0.1281261100E+04 0.3698049216E+00
+3 0.2812310800E+03 0.6880795402E+00
S 3
- 1 379.4729000 -0.1121060
- 2 82.3358900 0.0865030
- 3 26.2224800 0.9670570
-P 3
- 1 379.4729000 0.1496670
- 2 82.3358900 0.5987180
- 3 26.2224800 0.4132380
+1 0.3794728780E+03 -0.1121062840E+00
+2 0.8233588790E+02 0.8650278521E-01
+3 0.2622247550E+02 0.9670573781E+00
S 3
- 1 21.1629400 -1.5551310
- 2 18.5897800 1.4179390
- 3 4.0099810 1.0106200
-P 3
- 1 21.1629400 -0.7554620
- 2 18.5897800 1.1139660
- 3 4.0099810 0.7327670
+1 0.2116294500E+02 -0.1555130539E+01
+2 0.1858978260E+02 0.1417938759E+01
+3 0.4009981040E+01 0.1010619909E+01
S 3
- 1 3.8363750 -0.3891040
- 2 1.3033250 0.4349700
- 3 0.4934310 0.8115900
-P 3
- 1 3.8363750 0.0032900
- 2 1.3033250 0.4716450
- 3 0.4934310 0.5936990
+1 0.3836375100E+01 -0.3891037463E+00
+2 0.1303325200E+01 0.4349695854E+00
+3 0.4934306400E+00 0.8115898937E+00
S 2
- 1 0.5723730 -0.3156090
- 2 0.0682030 1.1140470
-P 2
- 1 0.5723730 -0.0011330
- 2 0.0682030 1.0003380
+1 0.5723734170E+00 -0.3156093568E+00
+2 0.6820320050E-01 0.1114047019E+01
S 1
- 1 0.0271570 1.0000000
+1 0.2715715000E-01 0.1000000000E+01
+P 3
+1 0.3794728780E+03 0.1496673749E+00
+2 0.8233588790E+02 0.5987182126E+00
+3 0.2622247550E+02 0.4132381987E+00
+P 3
+1 0.2116294500E+02 -0.7554622431E+00
+2 0.1858978260E+02 0.1113966263E+01
+3 0.4009981040E+01 0.7327671540E+00
+P 3
+1 0.3836375100E+01 0.3290346942E-02
+2 0.1303325200E+01 0.4716450753E+00
+3 0.4934306400E+00 0.5936990064E+00
+P 2
+1 0.5723734170E+00 -0.1133017876E-02
+2 0.6820320050E-01 0.1000338056E+01
P 1
- 1 0.0271570 1.0000000
+1 0.2715715000E-01 0.1000000000E+01
D 3
- 1 59.0121900 0.1337100
- 2 16.0127900 0.5000390
- 3 4.7771850 0.5775380
+1 0.5901218700E+02 0.1337104078E+00
+2 0.1601279000E+02 0.5000390291E+00
+3 0.4777184600E+01 0.5775384336E+00
D 2
- 1 1.9704430 0.3106810
- 2 0.6619350 0.7800690
+1 0.1970443400E+01 0.3106808999E+00
+2 0.6619346900E+00 0.7800691408E+00
D 1
- 1 0.2059970 1.0000000
+1 0.2059971900E+00 1.0000000
MOLYBDENUM
S 3
- 1 8899.4910000 0.0617060
- 2 1346.7640000 0.3694540
- 3 295.6352000 0.6884340
+1 0.8899491100E+04 0.6170640004E-01
+2 0.1346763700E+04 0.3694536002E+00
+3 0.2956351900E+03 0.6884343004E+00
S 3
- 1 399.3139000 -0.1121440
- 2 86.5935600 0.0860110
- 3 27.6390400 0.9674330
-P 3
- 1 399.3139000 0.1500660
- 2 86.5935600 0.6007690
- 3 27.6390400 0.4103860
+1 0.3993138770E+03 -0.1121440250E+00
+2 0.8659355800E+02 0.8601148352E-01
+3 0.2763903930E+02 0.9674334852E+00
S 3
- 1 22.5029200 -1.4223060
- 2 19.4917100 1.2841850
- 3 4.2781800 1.0108660
-P 3
- 1 22.5029200 -0.6680660
- 2 19.4917100 1.0303460
- 3 4.2781800 0.7283480
+1 0.2250291540E+02 -0.1422306435E+01
+2 0.1949170890E+02 0.1284184615E+01
+3 0.4278180270E+01 0.1010866226E+01
S 3
- 1 4.1630210 -0.3964230
- 2 1.4353050 0.4370790
- 3 0.5437820 0.8148460
-P 3
- 1 4.1630210 0.0029630
- 2 1.4353050 0.4791470
- 3 0.5437820 0.5864870
+1 0.4163020710E+01 -0.3964232509E+00
+2 0.1435305440E+01 0.4370791899E+00
+3 0.5437821140E+00 0.8148461598E+00
S 2
- 1 0.6318010 -0.3033620
- 2 0.0732580 1.1084130
-P 2
- 1 0.6318010 -0.0010790
- 2 0.0732580 1.0003130
+1 0.6318014250E+00 -0.3033617372E+00
+2 0.7325791380E-01 0.1108413491E+01
S 1
- 1 0.0280250 1.0000000
+1 0.2802514570E-01 0.1000000000E+01
+P 3
+1 0.3993138770E+03 0.1500665160E+00
+2 0.8659355800E+02 0.6007695369E+00
+3 0.2763903930E+02 0.4103864710E+00
+P 3
+1 0.2250291540E+02 -0.6680660696E+00
+2 0.1949170890E+02 0.1030345622E+01
+3 0.4278180270E+01 0.7283479918E+00
+P 3
+1 0.4163020710E+01 0.2962629458E-02
+2 0.1435305440E+01 0.4791471367E+00
+3 0.5437821140E+00 0.5864869047E+00
+P 2
+1 0.6318014250E+00 -0.1079133201E-02
+2 0.7325791380E-01 0.1000313431E+01
P 1
- 1 0.0280250 1.0000000
+1 0.2802514570E-01 0.1000000000E+01
D 3
- 1 63.7804500 0.1317390
- 2 17.3735800 0.4985320
- 3 5.2307840 0.5781780
+1 0.6378044700E+02 0.1317387929E+00
+2 0.1737357600E+02 0.4985315731E+00
+3 0.5230783900E+01 0.5781774688E+00
D 2
- 1 2.2709370 0.3112640
- 2 0.7546530 0.7810340
+1 0.2270936700E+01 0.3112644110E+00
+2 0.7546529900E+00 0.7810341741E+00
D 1
- 1 0.2351420 1.0000000
+1 0.2351422000E+00 1.0000000
TECHNETIUM
S 3
- 1 9329.4820000 0.0617120
- 2 1412.5060000 0.3693370
- 3 310.2643000 0.6884720
+1 0.9329481900E+04 0.6171189806E-01
+2 0.1412505700E+04 0.3693369884E+00
+3 0.3102643400E+03 0.6884723783E+00
S 3
- 1 418.8175000 -0.1124030
- 2 91.2507800 0.0853180
- 3 29.1121200 0.9681770
-P 3
- 1 418.8175000 0.1500720
- 2 91.2507800 0.6000570
- 3 29.1121200 0.4109860
+1 0.4188175390E+03 -0.1124024540E+00
+2 0.9125078120E+02 0.8531816312E-01
+3 0.2911211720E+02 0.9681773902E+00
S 3
- 1 25.9106400 -1.3804460
- 2 23.2677000 1.1979000
- 3 4.7070830 1.0526490
-P 3
- 1 25.9106400 -1.6552710
- 2 23.2677000 1.9860200
- 3 4.7070830 0.7290340
+1 0.2591064190E+02 -0.1380446280E+01
+2 0.2326769750E+02 0.1197899670E+01
+3 0.4707083150E+01 0.1052649060E+01
S 3
- 1 4.4411380 -0.4041140
- 2 1.5956390 0.4398380
- 3 0.5955600 0.8219360
-P 3
- 1 4.4411380 0.0122910
- 2 1.5956390 0.4632070
- 3 0.5955600 0.5983830
+1 0.4441137880E+01 -0.4041144308E+00
+2 0.1595639370E+01 0.4398378538E+00
+3 0.5955597810E+00 0.8219360036E+00
S 2
- 1 0.6738810 -0.2700030
- 2 0.0772410 1.0991500
-P 2
- 1 0.6738810 -0.0009200
- 2 0.0772410 1.0002640
+1 0.6738811570E+00 -0.2700027944E+00
+2 0.7724070220E-01 0.1099150208E+01
S 1
- 1 0.0286960 1.0000000
+1 0.2869556450E-01 0.1000000000E+01
+P 3
+1 0.4188175390E+03 0.1500718580E+00
+2 0.9125078120E+02 0.6000567119E+00
+3 0.2911211720E+02 0.4109855669E+00
+P 3
+1 0.2591064190E+02 -0.1655271309E+01
+2 0.2326769750E+02 0.1986020459E+01
+3 0.4707083150E+01 0.7290338916E+00
+P 3
+1 0.4441137880E+01 0.1229062020E-01
+2 0.1595639370E+01 0.4632067049E+00
+3 0.5955597810E+00 0.5983825809E+00
+P 2
+1 0.6738811570E+00 -0.9197675761E-03
+2 0.7724070220E-01 0.1000264166E+01
P 1
- 1 0.0286960 1.0000000
+1 0.2869556450E-01 0.1000000000E+01
D 3
- 1 68.7837500 0.1296930
- 2 18.8038900 0.4966190
- 3 5.7052280 0.5795470
+1 0.6878374900E+02 0.1296930121E+00
+2 0.1880389500E+02 0.4966191463E+00
+3 0.5705228000E+01 0.5795466541E+00
D 2
- 1 2.5991640 0.3092190
- 2 0.8622760 0.7829060
+1 0.2599163900E+01 0.3092194710E+00
+2 0.8622757400E+00 0.7829056330E+00
D 1
- 1 0.2706070 1.0000000
+1 0.2706072700E+00 1.0000000
RUTHENIUM
S 3
- 1 9786.1610000 0.0616050
- 2 1481.4770000 0.3689820
- 3 325.4122000 0.6888450
+1 0.9786161500E+04 0.6160520028E-01
+2 0.1481476800E+04 0.3689816016E+00
+3 0.3254122300E+03 0.6888451031E+00
S 3
- 1 439.8665000 -0.1123910
- 2 95.7627300 0.0846940
- 3 30.6056600 0.9686380
-P 3
- 1 439.8665000 0.1503790
- 2 95.7627300 0.6019290
- 3 30.6056600 0.4084640
+1 0.4398665150E+03 -0.1123912090E+00
+2 0.9576273480E+02 0.8469449409E-01
+3 0.3060565860E+02 0.9686379149E+00
S 3
- 1 27.2773700 -1.3955530
- 2 24.5108200 1.2108520
- 3 5.0089460 1.0540450
-P 3
- 1 27.2773700 -1.6686180
- 2 24.5108200 2.0027900
- 3 5.0089460 0.7251440
+1 0.2727737250E+02 -0.1395552988E+01
+2 0.2451081690E+02 0.1210851848E+01
+3 0.5008945520E+01 0.1054045099E+01
S 3
- 1 4.7658120 -0.4103630
- 2 1.7345310 0.4480030
- 3 0.6466360 0.8198080
-P 3
- 1 4.7658120 0.0112740
- 2 1.7345310 0.4727030
- 3 0.6466360 0.5898430
+1 0.4765811660E+01 -0.4103626531E+00
+2 0.1734531270E+01 0.4480025071E+00
+3 0.6466354760E+00 0.8198082862E+00
S 2
- 1 0.7406620 -0.2639660
- 2 0.0821710 1.0948570
-P 2
- 1 0.7406620 -0.0007620
- 2 0.0821710 1.0002120
+1 0.7406620240E+00 -0.2639655063E+00
+2 0.8217095980E-01 0.1094857035E+01
S 1
- 1 0.0300970 1.0000000
+1 0.3009659400E-01 0.1000000000E+01
+P 3
+1 0.4398665150E+03 0.1503790650E+00
+2 0.9576273480E+02 0.6019294290E+00
+3 0.3060565860E+02 0.4084639320E+00
+P 3
+1 0.2727737250E+02 -0.1668617781E+01
+2 0.2451081690E+02 0.2002798882E+01
+3 0.5008945520E+01 0.7251435116E+00
+P 3
+1 0.4765811660E+01 0.1127417340E-01
+2 0.1734531270E+01 0.4727032429E+00
+3 0.6466354760E+00 0.5898430219E+00
+P 2
+1 0.7406620240E+00 -0.7620441046E-03
+2 0.8217095980E-01 0.1000211909E+01
P 1
- 1 0.0300970 1.0000000
+1 0.3009659400E-01 0.1000000000E+01
D 3
- 1 73.9833000 0.1277600
- 2 20.2814900 0.4951470
- 3 6.1942980 0.5806550
+1 0.7398329900E+02 0.1277597962E+00
+2 0.2028148900E+02 0.4951473852E+00
+3 0.6194298100E+01 0.5806551827E+00
D 2
- 1 2.8891080 0.3159940
- 2 0.9539610 0.7780660
+1 0.2889107600E+01 0.3159938031E+00
+2 0.9539609900E+00 0.7780655611E+00
D 1
- 1 0.2958810 1.0000000
+1 0.2958807000E+00 1.0000000
RHODIUM
S 3
- 1 10217.7100000 0.0617320
- 2 1548.4120000 0.3691530
- 3 340.4990000 0.6885140
+1 0.1021771400E+05 0.6173240004E-01
+2 0.1548411600E+04 0.3691533002E+00
+3 0.3404990300E+03 0.6885138004E+00
S 3
- 1 460.7593000 -0.1124460
- 2 100.3289000 0.0843810
- 3 32.1397100 0.9689020
-P 3
- 1 460.7593000 0.1508580
- 2 100.3289000 0.6035140
- 3 32.1397100 0.4060250
+1 0.4607592610E+03 -0.1124461021E+00
+2 0.1003289400E+03 0.8438112985E-01
+3 0.3213971350E+02 0.9689016196E+00
S 3
- 1 28.7932900 -1.4040910
- 2 25.9176800 1.2161690
- 3 5.3206400 1.0565550
-P 3
- 1 28.7932900 -1.7122180
- 2 25.9176800 2.0476030
- 3 5.3206400 0.7229830
+1 0.2879328560E+02 -0.1404090896E+01
+2 0.2591768470E+02 0.1216168826E+01
+3 0.5320640440E+01 0.1056555307E+01
S 3
- 1 5.1097480 -0.4126470
- 2 1.8754140 0.4518850
- 3 0.6995580 0.8188990
-P 3
- 1 5.1097480 0.0093740
- 2 1.8754140 0.4815540
- 3 0.6995580 0.5822310
+1 0.5109748290E+01 -0.4126468676E+00
+2 0.1875414330E+01 0.4518853325E+00
+3 0.6995577880E+00 0.8188988952E+00
S 2
- 1 0.8005710 -0.2553480
- 2 0.0873210 1.0913080
-P 2
- 1 0.8005710 -0.0007760
- 2 0.0873210 1.0002120
+1 0.8005710940E+00 -0.2553480035E+00
+2 0.8732134050E-01 0.1091308112E+01
S 1
- 1 0.0314070 1.0000000
+1 0.3140693350E-01 0.1000000000E+01
+P 3
+1 0.4607592610E+03 0.1508582420E+00
+2 0.1003289400E+03 0.6035138860E+00
+3 0.3213971350E+02 0.4060249090E+00
+P 3
+1 0.2879328560E+02 -0.1712218278E+01
+2 0.2591768470E+02 0.2047603377E+01
+3 0.5320640440E+01 0.7229831249E+00
+P 3
+1 0.5109748290E+01 0.9374063923E-02
+2 0.1875414330E+01 0.4815543736E+00
+3 0.6995577880E+00 0.5822312356E+00
+P 2
+1 0.8005710940E+00 -0.7759711433E-03
+2 0.8732134050E-01 0.1000212129E+01
P 1
- 1 0.0314070 1.0000000
+1 0.3140693350E-01 0.1000000000E+01
D 3
- 1 79.2559700 0.1261900
- 2 21.7894500 0.4939540
- 3 6.6975180 0.5813300
+1 0.7925597300E+02 0.1261896071E+00
+2 0.2178945400E+02 0.4939541278E+00
+3 0.6697518100E+01 0.5813296328E+00
D 2
- 1 3.1909080 0.3210400
- 2 1.0545750 0.7738520
+1 0.3190908300E+01 0.3210399278E+00
+2 0.1054575200E+01 0.7738518424E+00
D 1
- 1 0.3260790 1.0000000
+1 0.3260790600E+00 1.0000000
PALLADIUM
S 3
- 1 10728.7400000 0.0614290
- 2 1624.0740000 0.3683280
- 3 356.7937000 0.6895030
+1 0.1072874000E+05 0.6142950043E-01
+2 0.1624073900E+04 0.3683282026E+00
+3 0.3567937500E+03 0.6895025048E+00
S 3
- 1 482.4783000 -0.1126790
- 2 105.0590000 0.0846120
- 3 33.6814500 0.9687870
-P 3
- 1 482.4783000 0.1510790
- 2 105.0590000 0.6050920
- 3 33.6814500 0.4039800
+1 0.4824782940E+03 -0.1126789240E+00
+2 0.1050589550E+03 0.8461196572E-01
+3 0.3368145340E+02 0.9687867882E+00
S 3
- 1 30.1865400 -1.4185470
- 2 27.1664200 1.2294440
- 3 5.6359340 1.0570830
-P 3
- 1 30.1865400 -1.7098170
- 2 27.1664200 2.0493080
- 3 5.6359340 0.7186300
+1 0.3018654250E+02 -0.1418546866E+01
+2 0.2716641580E+02 0.1229443675E+01
+3 0.5635933900E+01 0.1057082555E+01
S 3
- 1 5.4753740 -0.4172610
- 2 1.9976040 0.4705880
- 3 0.7439300 0.8046360
-P 3
- 1 5.4753740 0.0115840
- 2 1.9976040 0.4974550
- 3 0.7439300 0.5655270
+1 0.5475373890E+01 -0.4172610321E+00
+2 0.1997604330E+01 0.4705878121E+00
+3 0.7439301560E+00 0.8046363112E+00
S 2
- 1 0.8901630 -0.2784320
- 2 0.0928210 1.0930280
-P 2
- 1 0.8901630 -0.0012720
- 2 0.0928210 1.0003320
+1 0.8901632350E+00 -0.2784323865E+00
+2 0.9282090020E-01 0.1093027738E+01
S 1
- 1 0.0337740 1.0000000
+1 0.3377393710E-01 0.1000000000E+01
+P 3
+1 0.4824782940E+03 0.1510792641E+00
+2 0.1050589550E+03 0.6050916464E+00
+3 0.3368145340E+02 0.4039803793E+00
+P 3
+1 0.3018654250E+02 -0.1709817152E+01
+2 0.2716641580E+02 0.2049307540E+01
+3 0.5635933900E+01 0.7186295705E+00
+P 3
+1 0.5475373890E+01 0.1158391250E-01
+2 0.1997604330E+01 0.4974547529E+00
+3 0.7439301560E+00 0.5655272389E+00
+P 2
+1 0.8901632350E+00 -0.1271580435E-02
+2 0.9282090020E-01 0.1000331866E+01
P 1
- 1 0.0337740 1.0000000
+1 0.3377393710E-01 0.1000000000E+01
D 3
- 1 84.2369100 0.1256430
- 2 23.2491900 0.4937200
- 3 7.1967600 0.5803430
+1 0.8423690600E+02 0.1256429007E+00
+2 0.2324918600E+02 0.4937201026E+00
+3 0.7196760400E+01 0.5803431030E+00
D 2
- 1 3.4730770 0.3281540
- 2 1.1480500 0.7680270
+1 0.3473076700E+01 0.3281542780E+00
+2 0.1148049700E+01 0.7680266919E+00
D 1
- 1 0.3548110 1.0000000
+1 0.3548105800E+00 1.0000000
SILVER
S 3
- 1 11190.7800000 0.0614950
- 2 1695.0770000 0.3684050
- 3 372.6752000 0.6893250
+1 0.1119078400E+05 0.6149480212E-01
+2 0.1695077000E+04 0.3684053127E+00
+3 0.3726751700E+03 0.6893247237E+00
S 3
- 1 504.6162000 -0.1126580
- 2 109.8718000 0.0840280
- 3 35.2951300 0.9692340
-P 3
- 1 504.6162000 0.1514800
- 2 109.8718000 0.6065140
- 3 35.2951300 0.4018300
+1 0.5046162050E+03 -0.1126576630E+00
+2 0.1098718020E+03 0.8402784354E-01
+3 0.3529513400E+02 0.9692344314E+00
S 3
- 1 31.5687700 -1.4220280
- 2 28.3439700 1.2340980
- 3 5.9451270 1.0556830
-P 3
- 1 31.5687700 -1.6733660
- 2 28.3439700 2.0189760
- 3 5.9451270 0.7126890
+1 0.3156877340E+02 -0.1422027546E+01
+2 0.2834397060E+02 0.1234098205E+01
+3 0.5945127400E+01 0.1055683174E+01
S 3
- 1 5.8002560 -0.4196170
- 2 2.1272560 0.4843500
- 3 0.7935510 0.7952030
-P 3
- 1 5.8002560 0.0143040
- 2 2.1272560 0.5071940
- 3 0.7935510 0.5539740
+1 0.5800255840E+01 -0.4196170528E+00
+2 0.2127256400E+01 0.4843500928E+00
+3 0.7935511690E+00 0.7952035146E+00
S 2
- 1 0.9285440 -0.2523000
- 2 0.0972550 1.0873920
-P 2
- 1 0.9285440 -0.0014810
- 2 0.0972550 1.0003880
+1 0.9285444710E+00 -0.2523005089E+00
+2 0.9725466540E-01 0.1087391930E+01
S 1
- 1 0.0349330 1.0000000
+1 0.3493292380E-01 0.1000000000E+01
+P 3
+1 0.5046162050E+03 0.1514798020E+00
+2 0.1098718020E+03 0.6065141580E+00
+3 0.3529513400E+02 0.4018302360E+00
+P 3
+1 0.3156877340E+02 -0.1673365657E+01
+2 0.2834397060E+02 0.2018975646E+01
+3 0.5945127400E+01 0.7126888926E+00
+P 3
+1 0.5800255840E+01 0.1430410320E-01
+2 0.2127256400E+01 0.5071942950E+00
+3 0.7935511690E+00 0.5539736311E+00
+P 2
+1 0.9285444710E+00 -0.1480711434E-02
+2 0.9725466540E-01 0.1000388052E+01
P 1
- 1 0.0349330 1.0000000
+1 0.3493292380E-01 0.1000000000E+01
D 3
- 1 89.9333500 0.1240160
- 2 24.8749600 0.4923830
- 3 7.7381910 0.5814970
+1 0.8993334900E+02 0.1240158966E+00
+2 0.2487495800E+02 0.4923830864E+00
+3 0.7738191400E+01 0.5814967839E+00
D 2
- 1 3.7965570 0.3314260
- 2 1.2566440 0.7651630
+1 0.3796556700E+01 0.3314258950E+00
+2 0.1256644300E+01 0.7651634119E+00
D 1
- 1 0.3881330 1.0000000
+1 0.3881333100E+00 1.0000000
CADMIUM
S 3
- 1 11686.0900000 0.0614270
- 2 1770.1110000 0.3681570
- 3 389.2090000 0.6895720
+1 0.1168608600E+05 0.6142649617E-01
+2 0.1770111400E+04 0.3681566770E+00
+3 0.3892089900E+03 0.6895721570E+00
S 3
- 1 527.6004000 -0.1125920
- 2 114.8329000 0.0832700
- 3 36.9582900 0.9697980
-P 3
- 1 527.6004000 0.1518050
- 2 114.8329000 0.6077600
- 3 36.9582900 0.3999630
+1 0.5276003770E+03 -0.1125924770E+00
+2 0.1148328770E+03 0.8326963198E-01
+3 0.3695829310E+02 0.9697978087E+00
S 3
- 1 33.0154800 -1.4064710
- 2 29.5454300 1.2181560
- 3 6.2785080 1.0555200
-P 3
- 1 33.0154800 -1.6090240
- 2 29.5454300 1.9595680
- 3 6.2785080 0.7080270
+1 0.3301548210E+02 -0.1406471028E+01
+2 0.2954543010E+02 0.1218156268E+01
+3 0.6278507560E+01 0.1055520308E+01
S 3
- 1 6.1505960 -0.4229210
- 2 2.2597460 0.4987710
- 3 0.8414260 0.7850760
-P 3
- 1 6.1505960 0.0144820
- 2 2.2597460 0.5186610
- 3 0.8414260 0.5426660
+1 0.6150596330E+01 -0.4229209279E+00
+2 0.2259746070E+01 0.4987714469E+00
+3 0.8414261390E+00 0.7850754939E+00
S 2
- 1 0.9490690 -0.2215550
- 2 0.1014880 1.0809440
-P 2
- 1 0.9490690 -0.0015400
- 2 0.1014880 1.0004120
+1 0.9490686450E+00 -0.2215546835E+00
+2 0.1014878430E+00 0.1080944447E+01
S 1
- 1 0.0359870 1.0000000
+1 0.3598726440E-01 0.1000000000E+01
+P 3
+1 0.5276003770E+03 0.1518050990E+00
+2 0.1148328770E+03 0.6077597690E+00
+3 0.3695829310E+02 0.3999631560E+00
+P 3
+1 0.3301548210E+02 -0.1609023667E+01
+2 0.2954543010E+02 0.1959567526E+01
+3 0.6278507560E+01 0.7080270607E+00
+P 3
+1 0.6150596330E+01 0.1448229450E-01
+2 0.2259746070E+01 0.5186611159E+00
+3 0.8414261390E+00 0.5426657759E+00
+P 2
+1 0.9490686450E+00 -0.1540265823E-02
+2 0.1014878430E+00 0.1000412196E+01
P 1
- 1 0.0359870 1.0000000
+1 0.3598726440E-01 0.1000000000E+01
D 3
- 1 95.4727400 0.1230830
- 2 26.4819600 0.4916770
- 3 8.2828860 0.5815410
+1 0.9547274300E+02 0.1230827990E+00
+2 0.2648195900E+02 0.4916767962E+00
+3 0.8282885800E+01 0.5815407955E+00
D 2
- 1 4.0821410 0.3379410
- 2 1.3572790 0.7591680
+1 0.4082141300E+01 0.3379409540E+00
+2 0.1357279200E+01 0.7591678870E+00
D 1
- 1 0.4208310 1.0000000
+1 0.4208307600E+00 1.0000000
INDIUM
S 3
- 1 12214.5470000 0.0612480
- 2 1848.9136000 0.3676750
- 3 406.3683300 0.6901360
+1 0.1221454700E+05 0.6124759985E-01
+2 0.1848913600E+04 0.3676753991E+00
+3 0.4063683300E+03 0.6901358983E+00
S 3
- 1 550.4423000 -0.1127090
- 2 119.7744000 0.0834440
- 3 38.6692700 0.9696880
-P 3
- 1 550.4423000 0.1523700
- 2 119.7744000 0.6096510
- 3 38.6692700 0.3970250
+1 0.5504422550E+03 -0.1127094329E+00
+2 0.1197743540E+03 0.8344349526E-01
+3 0.3866926950E+02 0.9696880355E+00
S 3
- 1 47.0293100 -0.2758950
- 2 22.4964200 0.0597730
- 3 6.6971170 1.0821480
-P 3
- 1 47.0293100 -0.1408480
- 2 22.4964200 0.5290870
- 3 6.6971170 0.6620680
+1 0.4702931320E+02 -0.2758954238E+00
+2 0.2249642350E+02 0.5977348125E-01
+3 0.6697116970E+01 0.1082147535E+01
S 3
- 1 6.5723600 -0.4284830
- 2 2.5021580 0.4633640
- 3 0.9420250 0.8219680
-P 3
- 1 6.5723600 0.0109130
- 2 2.5021580 0.5036760
- 3 0.9420250 0.5581810
+1 0.6572360380E+01 0.4284830560E+00
+2 0.2502157560E+01 -0.4633643610E+00
+3 0.9420245940E+00 -0.8219679320E+00
S 2
- 1 1.0012210 -0.4364170
- 2 0.1659700 1.1898930
-P 2
- 1 1.0012210 0.0231630
- 2 0.1659700 0.9903310
+1 0.1001221380E+01 -0.4364171931E+00
+2 0.1659704190E+00 0.1189893475E+01
S 1
- 1 0.0543400 1.0000000
+1 0.5433974090E-01 0.1000000000E+01
+P 3
+1 0.5504422550E+03 0.1523702989E+00
+2 0.1197743540E+03 0.6096507527E+00
+3 0.3866926950E+02 0.3970249498E+00
+P 3
+1 0.4702931320E+02 -0.1408484750E+00
+2 0.2249642350E+02 0.5290866941E+00
+3 0.6697116970E+01 0.6620681111E+00
+P 3
+1 0.6572360380E+01 0.1091304620E-01
+2 0.2502157560E+01 0.5036758868E+00
+3 0.9420245940E+00 0.5581808648E+00
+P 2
+1 0.1001221380E+01 -0.2316333509E-01
+2 0.1659704190E+00 -0.9903308877E+00
P 1
- 1 0.0543400 1.0000000
+1 0.5433974090E-01 0.1000000000E+01
D 3
- 1 102.1735600 0.1205560
- 2 28.3946320 0.4884980
- 3 8.9248050 0.5850190
+1 0.1021735600E+03 0.1205558956E+00
+2 0.2839463200E+02 0.4884975820E+00
+3 0.8924804500E+01 0.5850189785E+00
D 3
- 1 4.5353640 0.2508570
- 2 1.5371480 0.5693110
- 3 0.4994920 0.3840640
+1 0.4535363700E+01 0.2508574068E+00
+2 0.1537148100E+01 0.5693113154E+00
+3 0.4994922600E+00 0.3840635104E+00
TIN
S 3
- 1 12741.6740000 0.0611350
- 2 1928.4692000 0.3672930
- 3 423.8079700 0.6905450
+1 0.1274167400E+05 0.6113529959E-01
+2 0.1928469200E+04 0.3672928976E+00
+3 0.4238079700E+03 0.6905446954E+00
S 3
- 1 574.2875000 -0.1127460
- 2 124.9537000 0.0828630
- 3 40.3957600 0.9701510
-P 3
- 1 574.2875000 0.1525800
- 2 124.9537000 0.6110110
- 3 40.3957600 0.3951550
+1 0.5742875030E+03 -0.1127462410E+00
+2 0.1249536520E+03 0.8286347307E-01
+3 0.4039575890E+02 0.9701504517E+00
S 3
- 1 48.8066200 -0.2824530
- 2 23.8358800 0.0660560
- 3 7.0482960 1.0819870
-P 3
- 1 48.8066200 -0.1509630
- 2 23.8358800 0.5399680
- 3 7.0482960 0.6604820
+1 0.4880661910E+02 -0.2824533571E+00
+2 0.2383588110E+02 0.6605594709E-01
+3 0.7048295500E+01 0.1081987257E+01
S 3
- 1 6.9733780 -0.4340360
- 2 2.6930400 0.4610290
- 3 1.0259580 0.8285580
-P 3
- 1 6.9733780 0.0119510
- 2 2.6930400 0.5067190
- 3 1.0259580 0.5529110
+1 0.6973377530E+01 0.4340355839E+00
+2 0.2693039570E+01 -0.4610285879E+00
+3 0.1025957600E+01 -0.8285579378E+00
S 2
- 1 1.1314630 -0.5252080
- 2 0.2034090 1.2292260
-P 2
- 1 1.1314630 0.0210710
- 2 0.2034090 0.9905910
+1 0.1131462610E+01 0.5252084707E+00
+2 0.2034091770E+00 -0.1229226474E+01
S 1
- 1 0.0705640 1.0000000
+1 0.7056383040E-01 0.1000000000E+01
+P 3
+1 0.5742875030E+03 0.1525797960E+00
+2 0.1249536520E+03 0.6110105889E+00
+3 0.4039575890E+02 0.3951548539E+00
+P 3
+1 0.4880661910E+02 -0.1509627539E+00
+2 0.2383588110E+02 0.5399677287E+00
+3 0.7048295500E+01 0.6604823107E+00
+P 3
+1 0.6973377530E+01 0.1195129860E-01
+2 0.2693039570E+01 0.5067194520E+00
+3 0.1025957600E+01 0.5529105830E+00
+P 2
+1 0.1131462610E+01 -0.2107052591E-01
+2 0.2034091770E+00 -0.9905913714E+00
P 1
- 1 0.0705640 1.0000000
+1 0.7056383040E-01 0.1000000000E+01
D 3
- 1 108.0563000 0.1198240
- 2 30.1315760 0.4875910
- 3 9.5300360 0.5849870
+1 0.1080563000E+03 0.1198237020E+00
+2 0.3013157600E+02 0.4875910081E+00
+3 0.9530035900E+01 0.5849874098E+00
D 3
- 1 4.9626100 0.2529490
- 2 1.7120830 0.5727610
- 3 0.5771950 0.3690390
+1 0.4962609800E+01 0.2529487035E+00
+2 0.1712082900E+01 0.5727612080E+00
+3 0.5771945100E+00 0.3690387051E+00
ANTIMONY
S 3
- 1 13289.3830000 0.0609840
- 2 2010.5218000 0.3668490
- 3 441.6981500 0.6910500
+1 0.1328938300E+05 0.6098430000E-01
+2 0.2010521800E+04 0.3668487000E+00
+3 0.4416981500E+03 0.6910501000E+00
S 3
- 1 598.8890000 -0.1127200
- 2 130.0385000 0.0826440
- 3 42.1328600 0.9702580
-P 3
- 1 598.8890000 0.1530670
- 2 130.0385000 0.6135970
- 3 42.1328600 0.3916990
+1 0.5988890500E+03 -0.1127201340E+00
+2 0.1300386010E+03 0.8264432608E-01
+3 0.4213286020E+02 0.9702578608E+00
S 3
- 1 51.5133300 -0.2770430
- 2 24.4359500 0.0575030
- 3 7.4209310 1.0847030
-P 3
- 1 51.5133300 -0.1378700
- 2 24.4359500 0.5363550
- 3 7.4209310 0.6508680
+1 0.5151332880E+02 -0.2770433377E+00
+2 0.2443594590E+02 0.5750323393E-01
+3 0.7420930800E+01 0.1084702829E+01
S 3
- 1 7.3142350 -0.4403810
- 2 2.8440530 0.4737340
- 3 1.1058550 0.8221350
-P 3
- 1 7.3142350 0.0153050
- 2 2.8440530 0.5160830
- 3 1.1058550 0.5387570
+1 0.7314235410E+01 0.4403811641E+00
+2 0.2844052860E+01 -0.4737340951E+00
+3 0.1105854670E+01 -0.8221349682E+00
S 2
- 1 1.2786370 -0.6016950
- 2 0.2412320 1.2586920
-P 2
- 1 1.2786370 0.0222530
- 2 0.2412320 0.9896430
+1 0.1278637290E+01 0.6016951047E+00
+2 0.2412320970E+00 -0.1258692017E+01
S 1
- 1 0.0866300 1.0000000
+1 0.8662967320E-01 0.1000000000E+01
+P 3
+1 0.5988890500E+03 0.1530671170E+00
+2 0.1300386010E+03 0.6135972481E+00
+3 0.4213286020E+02 0.3916990150E+00
+P 3
+1 0.5151332880E+02 -0.1378698580E+00
+2 0.2443594590E+02 0.5363549769E+00
+3 0.7420930800E+01 0.6508676379E+00
+P 3
+1 0.7314235410E+01 0.1530518090E-01
+2 0.2844052860E+01 0.5160832191E+00
+3 0.1105854670E+01 0.5387570471E+00
+P 2
+1 0.1278637290E+01 -0.2225275660E-01
+2 0.2412320970E+00 -0.9896433641E+00
P 1
- 1 0.0866300 1.0000000
+1 0.8662967320E-01 0.1000000000E+01
D 3
- 1 115.8095500 0.1166280
- 2 32.3058350 0.4834360
- 3 10.2503280 0.5901400
+1 0.1158095500E+03 0.1166279038E+00
+2 0.3230583500E+02 0.4834363158E+00
+3 0.1025032800E+02 0.5901395192E+00
D 3
- 1 5.4862100 0.2483660
- 2 1.9216200 0.5743150
- 3 0.6660630 0.3643040
+1 0.5486210200E+01 0.2483655969E+00
+2 0.1921619600E+01 0.5743153928E+00
+3 0.6660626500E+00 0.3643043954E+00
TELLURIUM
S 3
- 1 13796.5600000 0.0610860
- 2 2088.8798000 0.3669630
- 3 459.3931900 0.6907940
+1 0.1379656000E+05 0.6108620183E-01
+2 0.2088879800E+04 0.3669629110E+00
+3 0.4593931900E+03 0.6907944207E+00
S 3
- 1 623.2631000 -0.1128200
- 2 135.3600000 0.0822520
- 3 44.0004800 0.9706010
-P 3
- 1 623.2631000 0.1534190
- 2 135.3600000 0.6149000
- 3 44.0004800 0.3895160
+1 0.6232631250E+03 -0.1128200240E+00
+2 0.1353600050E+03 0.8225243100E-01
+3 0.4400048430E+02 0.9706007190E+00
S 3
- 1 54.1907800 -0.2744120
- 2 25.8203900 0.0518300
- 3 7.8095830 1.0876220
-P 3
- 1 54.1907800 -0.1433310
- 2 25.8203900 0.5391880
- 3 7.8095830 0.6522850
+1 0.5419078330E+02 -0.2744120347E+00
+2 0.2582039000E+02 0.5182968462E-01
+3 0.7809583200E+01 0.1087621523E+01
S 3
- 1 7.7642170 -0.4467310
- 2 3.0439320 0.4694700
- 3 1.1992530 0.8298110
-P 3
- 1 7.7642170 0.0127460
- 2 3.0439320 0.5221230
- 3 1.1992530 0.5326610
+1 0.7764216830E+01 0.4467305520E+00
+2 0.3043931600E+01 -0.4694704190E+00
+3 0.1199252880E+01 -0.8298104900E+00
S 2
- 1 1.3403640 -0.5904700
- 2 0.2780880 1.2819680
-P 2
- 1 1.3403640 0.0255880
- 2 0.2780880 0.9871020
+1 0.1340363800E+01 0.5904699297E+00
+2 0.2780883850E+00 -0.1281968387E+01
S 1
- 1 0.0967260 1.0000000
+1 0.9672607420E-01 0.1000000000E+01
+P 3
+1 0.6232631250E+03 0.1534194779E+00
+2 0.1353600050E+03 0.6148996146E+00
+3 0.4400048430E+02 0.3895162447E+00
+P 3
+1 0.5419078330E+02 -0.1433312141E+00
+2 0.2582039000E+02 0.5391881202E+00
+3 0.7809583200E+01 0.6522850782E+00
+P 3
+1 0.7764216830E+01 0.1274619601E-01
+2 0.3043931600E+01 0.5221231254E+00
+3 0.1199252880E+01 0.5326613984E+00
+P 2
+1 0.1340363800E+01 -0.2558833989E-01
+2 0.2780883850E+00 -0.9871016265E+00
P 1
- 1 0.0967260 1.0000000
+1 0.9672607420E-01 0.1000000000E+01
D 3
- 1 121.4083000 0.1169140
- 2 34.0152170 0.4835560
- 3 10.8691380 0.5883860
+1 0.1214083000E+03 0.1169135914E+00
+2 0.3401521700E+02 0.4835554645E+00
+3 0.1086913800E+02 0.5883863568E+00
D 3
- 1 5.8031110 0.2601940
- 2 2.0580660 0.5797760
- 3 0.7328300 0.3405580
+1 0.5803111300E+01 0.2601938950E+00
+2 0.2058065800E+01 0.5797757888E+00
+3 0.7328302100E+00 0.3405579934E+00
IODINE
S 3
- 1 14351.1860000 0.0610030
- 2 2173.0741000 0.3666400
- 3 477.8720500 0.6911310
+1 0.1435118600E+05 0.6100280121E-01
+2 0.2173074100E+04 0.3666398073E+00
+3 0.4778720500E+03 0.6911306137E+00
S 3
- 1 648.1887000 -0.1128510
- 2 140.3064000 0.0832280
- 3 45.6988000 0.9697520
-P 3
- 1 648.1887000 0.1541140
- 2 140.3064000 0.6194620
- 3 45.6988000 0.3837580
+1 0.6481886590E+03 -0.1128506660E+00
+2 0.1403064480E+03 0.8322833753E-01
+3 0.4569880120E+02 0.9697515913E+00
S 3
- 1 56.6946900 -0.2736970
- 2 27.4887500 0.0465000
- 3 8.2090960 1.0915760
-P 3
- 1 56.6946900 -0.1523220
- 2 27.4887500 0.5437690
- 3 8.2090960 0.6561680
+1 0.5669468950E+02 -0.2736964882E+00
+2 0.2748875260E+02 0.4649967921E-01
+3 0.8209095830E+01 0.1091576055E+01
S 3
- 1 8.1916790 -0.4508280
- 2 3.2445960 0.4632090
- 3 1.3004890 0.8386360
-P 3
- 1 8.1916790 0.0118700
- 2 3.2445960 0.5265250
- 3 1.3004890 0.5266080
+1 0.8191678650E+01 0.4508277048E+00
+2 0.3244595590E+01 -0.4632093728E+00
+3 0.1300489090E+01 -0.8386360157E+00
S 2
- 1 1.4513800 -0.6658520
- 2 0.3281030 1.3285840
-P 2
- 1 1.4513800 0.0275410
- 2 0.3281030 0.9851370
+1 0.1451380120E+01 0.6658514628E+00
+2 0.3281033130E+00 -0.1328583874E+01
S 1
- 1 0.1150760 1.0000000
+1 0.1150758940E+00 0.1000000000E+01
+P 3
+1 0.6481886590E+03 0.1541144881E+00
+2 0.1403064480E+03 0.6194617634E+00
+3 0.4569880120E+02 0.3837583163E+00
+P 3
+1 0.5669468950E+02 -0.1523216720E+00
+2 0.2748875260E+02 0.5437685671E+00
+3 0.8209095830E+01 0.6561678541E+00
+P 3
+1 0.8191678650E+01 0.1186987900E-01
+2 0.3244595590E+01 0.5265245819E+00
+3 0.1300489090E+01 0.5266076079E+00
+P 2
+1 0.1451380120E+01 -0.2754130961E-01
+2 0.3281033130E+00 -0.9851368322E+00
P 1
- 1 0.1150760 1.0000000
+1 0.1150758940E+00 0.1000000000E+01
D 3
- 1 128.0902600 0.1158640
- 2 35.9823780 0.4820490
- 3 11.5511160 0.5894450
+1 0.1280902600E+03 0.1158636044E+00
+2 0.3598237800E+02 0.4820494181E+00
+3 0.1155111600E+02 0.5894448221E+00
D 3
- 1 6.1461520 0.2681820
- 2 2.2209370 0.5800610
- 3 0.8099120 0.3262260
+1 0.6146152300E+01 0.2681817060E+00
+2 0.2220937000E+01 0.5800614130E+00
+3 0.8099120200E+00 0.3262263073E+00
XENON
S 3
- 1 14902.2360000 0.0609970
- 2 2256.5383000 0.3666290
- 3 496.3731700 0.6911150
+1 0.1490223600E+05 0.6099689663E-01
+2 0.2256538300E+04 0.3666289798E+00
+3 0.4963731700E+03 0.6911154619E+00
S 3
- 1 673.6611000 -0.1129130
- 2 145.8491000 0.0829050
- 3 47.5770800 0.9700290
-P 3
- 1 673.6611000 0.1544270
- 2 145.8491000 0.6206170
- 3 47.5770800 0.3820040
+1 0.6736610920E+03 -0.1129127500E+00
+2 0.1458490890E+03 0.8290529191E-01
+3 0.4757707550E+02 0.9700289051E+00
S 3
- 1 59.1675200 -0.2739770
- 2 28.6115900 0.0455300
- 3 8.5965960 1.0925280
-P 3
- 1 59.1675200 -0.1518570
- 2 28.6115900 0.5471510
- 3 8.5965960 0.6519540
+1 0.5916752090E+02 -0.2739774065E+00
+2 0.2861159240E+02 0.4553005619E-01
+3 0.8596596290E+01 0.1092527552E+01
S 3
- 1 8.6386760 -0.4558410
- 2 3.4628180 0.4617360
- 3 1.4010400 0.8442880
-P 3
- 1 8.6386760 0.0095850
- 2 3.4628180 0.5298190
- 3 1.4010400 0.5235980
+1 0.8638676160E+01 0.4558408016E+00
+2 0.3462817980E+01 -0.4617354976E+00
+3 0.1401039790E+01 -0.8442883033E+00
S 2
- 1 1.5784740 -0.7277720
- 2 0.3750810 1.3627970
-P 2
- 1 1.5784740 0.0280720
- 2 0.3750810 0.9842640
+1 0.1578474100E+01 0.7277717934E+00
+2 0.3750814120E+00 -0.1362797075E+01
S 1
- 1 0.1331790 1.0000000
+1 0.1331789700E+00 0.1000000000E+01
+P 3
+1 0.6736610920E+03 0.1544274850E+00
+2 0.1458490890E+03 0.6206173538E+00
+3 0.4757707550E+02 0.3820041019E+00
+P 3
+1 0.5916752090E+02 -0.1518571811E+00
+2 0.2861159240E+02 0.5471506593E+00
+3 0.8596596290E+01 0.6519540313E+00
+P 3
+1 0.8638676160E+01 0.9585055706E-02
+2 0.3462817980E+01 0.5298192868E+00
+3 0.1401039790E+01 0.5235984968E+00
+P 2
+1 0.1578474100E+01 -0.2807244179E-01
+2 0.3750814120E+00 -0.9842642086E+00
P 1
- 1 0.1331790 1.0000000
+1 0.1331789700E+00 0.1000000000E+01
D 3
- 1 134.9133100 0.1150110
- 2 37.9563870 0.4815950
- 3 12.2274750 0.5896130
+1 0.1349133100E+03 0.1150104908E+00
+2 0.3795638700E+02 0.4815951616E+00
+3 0.1222747500E+02 0.5896132529E+00
D 3
- 1 6.6004930 0.2718840
- 2 2.3980510 0.5855570
- 3 0.8864820 0.3127460
+1 0.6600492800E+01 0.2718844011E+00
+2 0.2398051300E+01 0.5855569025E+00
+3 0.8864823900E+00 0.3127456013E+00
CESIUM
S 3
- 1 15525.8660000 0.0607240
- 2 2349.0055000 0.3658420
- 3 516.2355500 0.6920470
+1 15525.8660000 0.0607240
+2 2349.0055000 0.3658420
+3 516.2355500 0.6920470
S 3
- 1 687.5050500 -0.1102130
- 2 67.1911570 0.7272030
- 3 27.9920030 0.3401430
+1 687.5050500 -0.1102130
+2 67.1911570 0.7272030
+3 27.9920030 0.3401430
S 3
- 1 60.1681880 -0.2753150
- 2 10.8686940 0.8901280
- 3 4.7407050 0.2648630
+1 60.1681880 -0.2753150
+2 10.8686940 0.8901280
+3 4.7407050 0.2648630
S 3
- 1 9.8871630 -0.3688270
- 2 2.3693430 0.8325820
- 3 1.1416760 0.3887890
+1 9.8871630 -0.3688270
+2 2.3693430 0.8325820
+3 1.1416760 0.3887890
S 3
- 1 1.7690780 -0.3409420
- 2 0.3836200 0.7000970
- 3 0.1713060 0.4934520
+1 1.7690780 -0.3409420
+2 0.3836200 0.7000970
+3 0.1713060 0.4934520
S 2
- 1 0.2118490 -0.2750220
- 2 0.0403240 0.1936040
+1 0.2118490 -0.2750220
+2 0.0403240 0.1936040
S 1
- 1 0.0170580 1.0000000
+1 0.0170580 1.0000000
P 3
- 1 1024.2833000 0.0791850
- 2 239.6488900 0.4199330
- 3 71.2555480 0.6432510
+1 1024.2833000 0.0791850
+2 239.6488900 0.4199330
+3 71.2555480 0.6432510
P 3
- 1 139.4586400 -0.0331230
- 2 25.8108100 0.3891080
- 3 10.1394520 0.6790330
+1 139.4586400 -0.0331230
+2 25.8108100 0.3891080
+3 10.1394520 0.6790330
P 3
- 1 4.3242440 0.3816690
- 2 1.9364150 0.5769760
- 3 0.8145050 0.1154050
+1 4.3242440 0.3816690
+2 1.9364150 0.5769760
+3 0.8145050 0.1154050
P 1
- 1 0.5945840 1.0000000
+1 0.5945840 1.0000000
P 1
- 1 0.2749920 1.0000000
+1 0.2749920 1.0000000
P 1
- 1 0.1115530 1.0000000
+1 0.1115530 1.0000000
D 3
- 1 144.0513900 0.1118300
- 2 40.5051460 0.4768350
- 3 13.0862440 0.5954170
+1 144.0513900 0.1118300
+2 40.5051460 0.4768350
+3 13.0862440 0.5954170
D 3
- 1 7.3715780 0.2537250
- 2 2.7248240 0.5788860
- 3 1.0266780 0.3325980
-
-
+1 7.3715780 0.2537250
+2 2.7248240 0.5788860
+3 1.0266780 0.3325980
+$END
\ No newline at end of file
diff --git a/data/basis/3-21g_star b/data/basis/3-21g_star
deleted file mode 100644
index f2203936..00000000
--- a/data/basis/3-21g_star
+++ /dev/null
@@ -1,209 +0,0 @@
-SODIUM
-S 3
- 1 547.6130000 0.0674911
- 2 82.0678000 0.3935050
- 3 17.6917000 0.6656050
-S 3
- 1 17.5407000 -0.1119370
- 2 3.7939800 0.2546540
- 3 0.9064410 0.8444170
-P 3
- 1 17.5407000 0.1282330
- 2 3.7939800 0.4715330
- 3 0.9064410 0.6042730
-S 2
- 1 0.5018240 -0.2196600
- 2 0.0609458 1.0891200
-P 2
- 1 0.5018240 0.0090665
- 2 0.0609458 0.9972020
-S 1
- 1 0.0244349 1.0000000
-P 1
- 1 0.0244349 1.0000000
-D 1
- 1 0.1750000 1.0000000
-
-MAGNESIUM
-S 3
- 1 652.8410000 0.0675982
- 2 98.3805000 0.3917780
- 3 21.2996000 0.6666610
-S 3
- 1 23.3727000 -0.1102460
- 2 5.1995300 0.1841190
- 3 1.3150800 0.8963990
-P 3
- 1 23.3727000 0.1210140
- 2 5.1995300 0.4628100
- 3 1.3150800 0.6069070
-S 2
- 1 0.6113490 -0.3611010
- 2 0.1418410 1.2150500
-P 2
- 1 0.6113490 0.0242633
- 2 0.1418410 0.9866730
-S 1
- 1 0.0464011 1.0000000
-P 1
- 1 0.0464011 1.0000000
-D 1
- 1 0.1750000 1.0000000
-
-ALUMINUM
-S 3
- 1 775.7370000 0.0668347
- 2 116.9520000 0.3890610
- 3 25.3326000 0.6694680
-S 3
- 1 29.4796000 -0.1079020
- 2 6.6331400 0.1462450
- 3 1.7267500 0.9237300
-P 3
- 1 29.4796000 0.1175740
- 2 6.6331400 0.4611740
- 3 1.7267500 0.6055350
-S 2
- 1 0.9461600 -0.3203270
- 2 0.2025060 1.1841200
-P 2
- 1 0.9461600 0.0519383
- 2 0.2025060 0.9726600
-S 1
- 1 0.0639088 1.0000000
-P 1
- 1 0.0639088 1.0000000
-D 1
- 1 0.3250000 1.0000000
-
-SILICON
-S 3
- 1 910.6550000 0.0660823
- 2 137.3360000 0.3862290
- 3 29.7601000 0.6723800
-S 3
- 1 36.6716000 -0.1045110
- 2 8.3172900 0.1074100
- 3 2.2164500 0.9514460
-P 3
- 1 36.6716000 0.1133550
- 2 8.3172900 0.4575780
- 3 2.2164500 0.6074270
-S 2
- 1 1.0791300 -0.3761080
- 2 0.3024220 1.2516500
-P 2
- 1 1.0791300 0.0671030
- 2 0.3024220 0.9568830
-S 1
- 1 0.0933392 1.0000000
-P 1
- 1 0.0933392 1.0000000
-D 1
- 1 0.4500000 1.0000000
-
-PHOSPHORUS
-S 3
- 1 1054.9000000 0.0655410
- 2 159.1950000 0.3840360
- 3 34.5304000 0.6745410
-S 3
- 1 44.2866000 -0.1021300
- 2 10.1019000 0.0815920
- 3 2.7399700 0.9697880
-P 3
- 1 44.2866000 0.1108510
- 2 10.1019000 0.4564950
- 3 2.7399700 0.6069360
-S 2
- 1 1.2186500 -0.3714950
- 2 0.3955460 1.2709900
-P 2
- 1 1.2186500 0.0915820
- 2 0.3955460 0.9349240
-S 1
- 1 0.1228110 1.0000000
-P 1
- 1 0.1228110 1.0000000
-D 1
- 1 0.5500000 1.0000000
-
-SULFUR
-S 3
- 1 1210.6200000 0.0650070
- 2 182.7470000 0.3820400
- 3 39.6673000 0.6765450
-S 3
- 1 52.2236000 -0.1003100
- 2 11.9629000 0.0650880
- 3 3.2891100 0.9814550
-P 3
- 1 52.2236000 0.1096460
- 2 11.9629000 0.4576490
- 3 3.2891100 0.6042610
-S 2
- 1 1.2238400 -0.2860890
- 2 0.4573030 1.2280600
-P 2
- 1 1.2238400 0.1647770
- 2 0.4573030 0.8708550
-S 1
- 1 0.1422690 1.0000000
-P 1
- 1 0.1422690 1.0000000
-D 1
- 1 0.6500000 1.0000000
-
-CHLORINE
-S 3
- 1 1376.4000000 0.0645827
- 2 207.8570000 0.3803630
- 3 45.1554000 0.6781900
-S 3
- 1 60.8014000 -0.0987639
- 2 13.9765000 0.0511338
- 3 3.8871000 0.9913370
-P 3
- 1 60.8014000 0.1085980
- 2 13.9765000 0.4586820
- 3 3.8871000 0.6019620
-S 2
- 1 1.3529900 -0.2224010
- 2 0.5269550 1.1825200
-P 2
- 1 1.3529900 0.2192160
- 2 0.5269550 0.8223210
-S 1
- 1 0.1667140 1.0000000
-P 1
- 1 0.1667140 1.0000000
-D 1
- 1 0.7500000 1.0000000
-
-ARGON
-S 3
- 1 1553.7100000 0.0641707
- 2 234.6780000 0.3787970
- 3 51.0121000 0.6797520
-S 3
- 1 70.0453000 -0.0974661
- 2 16.1473000 0.0390569
- 3 4.5349200 0.9999160
-P 3
- 1 70.0453000 0.1076190
- 2 16.1473000 0.4595760
- 3 4.5349200 0.6000410
-S 2
- 1 1.5420900 -0.1768660
- 2 0.6072670 1.1469000
-P 2
- 1 1.5420900 0.2556870
- 2 0.6072670 0.7898420
-S 1
- 1 0.1953730 1.0000000
-P 1
- 1 0.1953730 1.0000000
-D 1
- 1 0.8500000 1.0000000
-
-
diff --git a/data/basis/3-21gsp b/data/basis/3-21gsp
deleted file mode 100644
index 285d9833..00000000
--- a/data/basis/3-21gsp
+++ /dev/null
@@ -1,335 +0,0 @@
-HYDROGEN
-S 2
- 1 4.50036231 0.15631167
- 2 0.68128924 0.90466909
-S 1
- 1 0.15137639 1.0000000
-
-HELIUM
-S 2
- 1 13.62310172 0.17525420
- 2 1.99894370 0.89346310
-S 1
- 1 0.38294258 1.0000000
-
-LITHIUM
-S 3
- 1 261.70980712 0.02718392
- 2 39.38599444 0.19946919
- 3 8.90009112 0.84471834
-S 2
- 1 2.4055052 0.5668080
- 2 0.7056404 0.4969321
-P 2
- 1 2.4055052 -0.0003168
- 2 0.7056404 1.0002034
-S 1
- 1 0.0477987 1.0000000
-P 1
- 1 0.0477987 1.0000000
-
-BERYLLIUM
-S 3
- 1 503.79744442 0.02656239
- 2 75.82361701 0.19608914
- 3 17.18781371 0.84744314
-S 2
- 1 4.7133022 0.5525236
- 2 1.4188020 0.5089785
-P 2
- 1 4.7133022 -0.0093932
- 2 1.4188020 1.0061113
-S 1
- 1 0.1045489 1.0000000
-P 1
- 1 0.1045489 1.0000000
-
-BORON
-S 3
- 1 338.23459961 0.03374414
- 2 50.98058060 0.23775108
- 3 11.39060370 0.81212145
-S 2
- 1 0.5671686 0.2264994
- 2 0.1423699 0.8250854
-P 2
- 1 0.5671686 0.4391700
- 2 0.1423699 0.6809589
-S 1
- 1 3.0318278 1.0000000
-P 1
- 1 3.0318278 1.0000000
-
-CARBON
-S 3
- 1 499.24042249 0.03330322
- 2 75.25419194 0.23617745
- 3 16.86538669 0.81336259
-S 2
- 1 0.8973948 0.2400857
- 2 0.2174677 0.8160376
-P 2
- 1 0.8973948 0.4621468
- 2 0.2174677 0.6652910
-S 1
- 1 4.5266045 1.0000000
-P 1
- 1 4.5266045 1.0000000
-
-NITROGEN
-S 3
- 1 693.92431602 0.03294106
- 2 104.60302038 0.23480293
- 3 23.49023698 0.81448223
-S 2
- 1 1.2906896 0.2487678
- 2 0.3074229 0.8099703
-P 2
- 1 1.2906896 0.4766938
- 2 0.3074229 0.6545521
-S 1
- 1 6.3345667 1.0000000
-P 1
- 1 6.3345667 1.0000000
-
-OXYGEN
-S 3
- 1 910.10034975 0.03280967
- 2 137.19711335 0.23422391
- 3 30.85279077 0.81490980
-S 2
- 1 1.7288589 0.2738966
- 2 0.3995477 0.7911244
-P 2
- 1 1.7288589 0.4815575
- 2 0.3995477 0.6544786
-S 1
- 1 8.3506598 1.0000000
-P 1
- 1 8.3506598 1.0000000
-
-FLUORINE
-S 3
- 1 1162.26781448 0.03263225
- 2 175.21411023 0.23347259
- 3 39.44340117 0.81551836
-S 2
- 1 0.5074697 0.7810006
- 2 2.2356275 0.2875295
-P 2
- 1 0.5074697 0.6514899
- 2 2.2356275 0.4876855
-S 1
- 1 10.6990817 1.0000000
-P 1
- 1 10.6990817 1.0000000
-
-NEON
-S 3
- 1 1451.46006052 0.03243674
- 2 218.80907282 0.23265762
- 3 49.29660639 0.81620225
-S 2
- 1 0.6313923 0.7759737
- 2 2.8144747 0.2945506
-P 2
- 1 0.6313923 0.6484726
- 2 2.8144747 0.4928525
-S 1
- 1 13.3889540 1.0000000
-P 1
- 1 13.3889540 1.0000000
-
-SODIUM
-S 3
- 1 7320.01017255 0.02330366
- 2 1099.21475690 0.17562017
- 3 248.47102766 0.86488331
-S 3
- 1 68.1051728 0.3540283
- 2 20.8661276 0.5735751
- 3 6.4946014 0.1673502
-P 3
- 1 68.1051728 0.0462077
- 2 20.8661276 0.2134710
- 3 6.4946014 0.8276304
-S 2
- 1 2.0250827 0.5518979
- 2 0.6063515 0.5101106
-P 2
- 1 2.0250827 0.6104457
- 2 0.6063515 0.4887760
-S 1
- 1 0.0420443 1.0000000
-P 1
- 1 0.0420443 1.0000000
-
-MAGNESIUM
-S 3
- 1 9468.12001271 0.02306231
- 2 1421.53310401 0.17358024
- 3 321.28960847 0.86656933
-S 3
- 1 88.0806445 0.3278306
- 2 27.0170116 0.5707361
- 3 8.5871857 0.1985993
-P 3
- 1 88.0806445 0.0456736
- 2 27.0170116 0.2108545
- 3 8.5871857 0.8281090
-S 2
- 1 2.7439323 0.4841054
- 2 0.8579011 0.5735537
-P 2
- 1 2.7439323 0.6090629
- 2 0.8579011 0.4838957
-S 1
- 1 0.0720620 1.0000000
-P 1
- 1 0.0720620 1.0000000
-
-ALUMINUM
-S 3
- 1 11793.72923854 0.02289401
- 2 1770.45604036 0.17213922
- 3 400.06339907 0.86776492
-S 3
- 1 109.6400702 0.3105346
- 2 33.6478488 0.5666240
- 3 10.8373747 0.2211995
-P 3
- 1 109.6400702 0.0451815
- 2 33.6478488 0.2092805
- 3 10.8373747 0.8284277
-S 2
- 1 3.5254310 0.4406920
- 2 1.1426148 0.6125828
-P 2
- 1 3.5254310 0.6117759
- 2 1.1426148 0.4758892
-S 1
- 1 0.1132940 1.0000000
-P 1
- 1 0.1132940 1.0000000
-
-SILICON
-S 3
- 1 13955.62828382 0.02280973
- 2 2094.81304780 0.17143469
- 3 473.12990622 0.86836878
-S 3
- 1 129.4740398 0.3061627
- 2 39.6916235 0.5663350
- 3 12.8265855 0.2259984
-P 3
- 1 129.4740398 0.0228097
- 2 39.6916235 0.2097172
- 3 12.8265855 0.8279136
-S 2
- 1 4.2220107 0.4376679
- 2 1.4174756 0.6125188
-P 2
- 1 4.2220107 0.6281427
- 2 1.4174756 0.4536954
-S 1
- 1 0.1638884 1.0000000
-P 1
- 1 0.1638884 1.0000000
-
-PHOSPHORUS
-S 3
- 1 15151.94544206 0.02286522
- 2 2274.34114677 0.17211413
- 3 513.08292993 0.86787870
-S 3
- 1 139.8203604 0.3270060
- 2 42.6622982 0.5743894
- 3 13.5916282 0.1952971
-P 3
- 1 139.8203604 0.0228652
- 2 42.6622982 0.2145737
- 3 13.5916282 0.8251566
-S 2
- 1 4.4731734 0.5288481
- 2 1.5583886 0.5196746
-P 2
- 1 4.4731734 0.6843779
- 2 1.5583886 0.3881232
-S 1
- 1 0.2203438 1.0000000
-P 1
- 1 0.2203438 1.0000000
-
-SULFUR
-S 3
- 1 12715.98885260 0.02351515
- 2 1909.10567091 0.17838697
- 3 429.10047704 0.86294128
-S 3
- 1 115.2856604 0.4539866
- 2 34.5442995 0.5613456
- 3 10.4321074 0.0647941
-P 3
- 1 115.2856604 0.0508694
- 2 34.5442995 0.2501660
- 3 10.4321074 0.7988686
-S 2
- 1 0.7834588 0.1604044
- 2 0.2143250 0.8748423
-P 2
- 1 0.7834588 0.3429796
- 2 0.2143250 0.7527595
-S 1
- 1 3.2298061 1.0000000
-P 1
- 1 3.2298061 1.0000000
-
-CHLORINE
-S 3
- 1 14500.35608106 0.02344138
- 2 2176.80649430 0.17792925
- 3 488.98549689 0.86335580
-S 3
- 1 131.1386603 0.4530395
- 2 39.2194217 0.5631736
- 3 11.8894499 0.0636309
-P 3
- 1 131.1386603 0.0509077
- 2 39.2194217 0.2500132
- 3 11.8894499 0.7986268
-S 2
- 1 0.8699623 0.2313082
- 2 0.2462718 0.8137426
-P 2
- 1 0.8699623 0.3970012
- 2 0.2462718 0.7022388
-S 1
- 1 3.7221385 1.0000000
-P 1
- 1 3.7221385 1.0000000
-
-ARGON
-S 3
- 1 16573.92190582 0.02334667
- 2 2487.85495144 0.17728956
- 3 558.59858877 0.86391334
-S 3
- 1 149.6098098 0.4474468
- 2 44.6949256 0.5662798
- 3 13.6070650 0.0667210
-P 3
- 1 149.6098098 0.0505754
- 2 44.6949256 0.2494461
- 3 13.6070650 0.7988248
-S 2
- 1 1.0080542 0.2633373
- 2 0.2877699 0.7855456
-P 2
- 1 1.0080542 0.4261746
- 2 0.2877699 0.6751394
-S 1
- 1 4.3095468 1.0000000
-P 1
- 1 4.3095468 1.0000000
-
-
diff --git a/data/basis/3zapa-nr b/data/basis/3zapa-nr
new file mode 100644
index 00000000..04a49dda
--- /dev/null
+++ b/data/basis/3zapa-nr
@@ -0,0 +1,967 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 3ZaPa-NR
+! Description: Triple Zeta augmented + polarization (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
+S 6
+1 0.4900000000E+02 0.2858829669E-02
+2 0.1244050400E+02 0.1359826619E-01
+3 0.2829825000E+01 0.7681981526E-01
+4 0.7995040000E+00 0.2548902209E+00
+5 0.2585190000E+00 0.4987633678E+00
+6 0.8994700000E-01 0.2961894029E+00
+S 1
+1 0.3103180000E+00 0.1000000000E+01
+S 1
+1 0.9530200000E-01 0.1000000000E+01
+S 1
+1 0.2433971938E-01 0.1000000000E+01
+P 1
+1 0.1646798000E+01 0.1000000000E+01
+P 1
+1 0.4280520000E+00 0.1000000000E+01
+P 1
+1 0.1112635000E+00 0.1000000000E+01
+D 1
+1 0.1064733810E+01 0.1000000000E+01
+
+HELIUM
+S 7
+1 0.5287276710E+03 0.9361632478E-03
+2 0.7945110200E+02 0.7228605369E-02
+3 0.1801203100E+02 0.3597814569E-01
+4 0.5096066000E+01 0.1273785500E+00
+5 0.1609886000E+01 0.3089348849E+00
+6 0.5363380000E+00 0.4528136649E+00
+7 0.1833730000E+00 0.2390443750E+00
+S 1
+1 0.9425970000E+00 0.1000000000E+01
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+1 0.2984770000E+00 0.1000000000E+01
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+1 0.6269490000E-01 0.9361632478E-03
+P 1
+1 0.3283856000E+01 0.1000000000E+01
+P 1
+1 0.7918470000E+00 0.1000000000E+01
+P 1
+1 0.1909406000E+00 0.1000000000E+01
+D 1
+1 0.1885921988E+01 0.1000000000E+01
+
+LITHIUM
+S 7
+1 0.1023528986E+04 0.1176906560E-02
+2 0.1568802470E+03 0.9082424897E-02
+3 0.3477573100E+02 0.4639108683E-01
+4 0.9874288000E+01 0.1562665162E+00
+5 0.3194671000E+01 0.3631238427E+00
+6 0.1068784000E+01 0.4683479353E+00
+7 0.3477200000E+00 0.1201198716E+00
+S 5
+1 0.3194671000E+01 -0.7509097698E-02
+2 0.1068784000E+01 -0.4456212389E-01
+3 0.3477200000E+00 -0.1154669643E+00
+4 0.1089060000E+00 0.3764137277E+00
+5 0.3475700000E-01 0.7490225100E+00
+S 1
+1 0.1211160000E+00 0.1000000000E+01
+S 1
+1 0.3516400000E-01 0.1000000000E+01
+S 1
+1 0.8402212555E-02 0.1000000000E+01
+P 5
+1 0.3269148000E+01 0.8684745278E-02
+2 0.6514370000E+00 0.4793297639E-01
+3 0.1694970000E+00 0.2108924140E+00
+4 0.5572500000E-01 0.5290231839E+00
+5 0.2048200000E-01 0.3810909679E+00
+P 1
+1 0.5563990000E+00 0.1000000000E+01
+P 1
+1 0.2689100000E-01 0.1000000000E+01
+P 1
+1 0.7528261000E-02 0.1000000000E+01
+D 1
+1 0.1778530000E+00 0.1000000000E+01
+D 1
+1 0.7999600000E-01 0.1000000000E+01
+D 1
+1 0.3598117000E-01 0.1000000000E+01
+F 1
+1 0.1607629495E+00 0.1000000000E+01
+
+BERYLLIUM
+S 8
+1 0.3605264893E+04 0.5057968348E-03
+2 0.5665694960E+03 0.3917964404E-02
+3 0.1230207180E+03 0.2131157000E-01
+4 0.3450903200E+02 0.8018904122E-01
+5 0.1148680500E+02 0.2133909797E+00
+6 0.4154475000E+01 0.4109517450E+00
+7 0.1512418000E+01 0.3776870027E+00
+8 0.5271060000E+00 0.5068077217E-01
+S 6
+1 0.1148680500E+02 -0.3557189229E-02
+2 0.4154475000E+01 -0.1743701452E-01
+3 0.1512418000E+01 -0.8669752678E-01
+4 0.5271060000E+00 -0.3108383636E-02
+5 0.1742870000E+00 0.5416130096E+00
+6 0.5728900000E-01 0.5466090179E+00
+S 1
+1 0.3863980000E+00 0.1000000000E+01
+S 1
+1 0.5789800000E-01 0.1000000000E+01
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+1 0.1883117800E-01 0.1000000000E+01
+P 5
+1 0.7442141000E+01 0.1072920376E-01
+2 0.1578057000E+01 0.6279258237E-01
+3 0.4360590000E+00 0.2472069018E+00
+4 0.1444770000E+00 0.5220916062E+00
+5 0.5005500000E-01 0.3562712247E+00
+P 1
+1 0.3973830000E+00 0.1000000000E+01
+P 1
+1 0.1835900000E+00 0.1000000000E+01
+P 1
+1 0.1734188200E-01 0.1000000000E+01
+D 1
+1 0.4120860000E+00 0.1000000000E+01
+D 1
+1 0.1686230000E+00 0.1000000000E+01
+D 1
+1 0.6899947000E-01 0.1000000000E+01
+F 1
+1 0.3201466944E+00 0.1000000000E+01
+
+BORON
+S 8
+1 0.5829165067E+04 0.4945001096E-03
+2 0.9122056560E+03 0.3831758535E-02
+3 0.1988655040E+03 0.2076150037E-01
+4 0.5584009600E+02 0.7873594197E-01
+5 0.1854911200E+02 0.2135522291E+00
+6 0.6713220000E+01 0.4137040531E+00
+7 0.2467288000E+01 0.3737702446E+00
+8 0.8767780000E+00 0.5166459256E-01
+S 7
+1 0.5584009600E+02 -0.3524406774E-03
+2 0.1854911200E+02 -0.4367059940E-02
+3 0.6713220000E+01 -0.2308112905E-01
+4 0.2467288000E+01 -0.9434591932E-01
+5 0.8767780000E+00 0.2942758098E-01
+6 0.2957540000E+00 0.5676314143E+00
+7 0.9675200000E-01 0.5043162092E+00
+S 1
+1 0.6811950000E+00 0.1000000000E+01
+S 1
+1 0.9638000000E-01 0.1000000000E+01
+S 1
+1 0.3173481087E-01 0.1000000000E+01
+P 6
+1 0.2243545800E+02 0.5031967739E-02
+2 0.5098684000E+01 0.3286766619E-01
+3 0.1496516000E+01 0.1316624430E+00
+4 0.5088020000E+00 0.3319141269E+00
+5 0.1815410000E+00 0.4719490429E+00
+6 0.6484400000E-01 0.2589252699E+00
+P 1
+1 0.3420050000E+00 0.1000000000E+01
+P 1
+1 0.1036870000E+00 0.1000000000E+01
+P 1
+1 0.2518422528E-01 0.1000000000E+01
+D 1
+1 0.7003870000E+00 0.1000000000E+01
+D 1
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+$END
\ No newline at end of file
diff --git a/data/basis/3zapa-nr-cv b/data/basis/3zapa-nr-cv
new file mode 100644
index 00000000..853829dc
--- /dev/null
+++ b/data/basis/3zapa-nr-cv
@@ -0,0 +1,1453 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 3ZaPa-NR-CV
+! Description: Triple zeta augmented + polarization (nonrelativistic +
+! core-valence)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications
+! (modified))
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
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+P 7
+1 0.2862304100E+02 -0.1654777361E-02
+2 0.1168512900E+02 -0.5541584090E-02
+3 0.4938166000E+01 -0.1816572884E-01
+4 0.2083386000E+01 0.3517217425E-01
+5 0.8544110000E+00 0.3217839172E+00
+6 0.3322960000E+00 0.5169492920E+00
+7 0.1188900000E+00 0.2783093123E+00
+P 1
+1 0.3890271870E+03 1.0000000
+P 1
+1 0.1527964580E+03 1.0000000
+P 1
+1 0.6001317700E+02 1.0000000
+P 1
+1 0.2357110600E+02 1.0000000
+P 1
+1 0.9257917000E+01 1.0000000
+P 1
+1 0.3257890000E+01 1.0000000
+P 1
+1 0.1146462000E+01 0.1000000000E+01
+P 1
+1 0.5018840000E+00 0.1000000000E+01
+P 1
+1 0.5091067256E-01 0.1000000000E+01
+D 1
+1 0.2019372040E+03 1.0000000
+D 1
+1 0.7596858400E+02 1.0000000
+D 1
+1 0.2857930900E+02 1.0000000
+D 1
+1 0.1075150900E+02 1.0000000
+D 1
+1 0.4374047397E+01 0.1000000000E+01
+D 1
+1 0.2067243000E+01 1.0000000
+D 1
+1 0.9770110000E+00 0.1000000000E+01
+D 1
+1 0.3281510000E+00 0.1000000000E+01
+D 1
+1 0.1102168000E+00 0.1000000000E+01
+F 1
+1 0.2568389100E+02 1.0000000
+F 1
+1 0.8626272000E+01 1.0000000
+F 1
+1 0.2504059000E+01 1.0000000
+F 1
+1 0.7268856502E+00 0.1000000000E+01
+
+ARGON
+S 10
+1 0.2990256150E+06 0.9299436871E-04
+2 0.4713052108E+05 0.7087545274E-03
+3 0.1037643520E+05 0.3922540292E-02
+4 0.2892592488E+04 0.1624301119E-01
+5 0.9476686840E+03 0.5494072409E-01
+6 0.3454531910E+03 0.1521624625E+00
+7 0.1347766830E+03 0.3221453332E+00
+8 0.5478467300E+02 0.4085599424E+00
+9 0.2276903100E+02 0.1824207417E+00
+10 0.9534331000E+01 0.9487274371E-02
+S 8
+1 0.3454531910E+03 -0.3650076520E-02
+2 0.1347766830E+03 -0.2138587203E-01
+3 0.5478467300E+02 -0.8115985893E-01
+4 0.2276903100E+02 -0.7278544777E-01
+5 0.9534331000E+01 0.3303352598E+00
+6 0.3964716000E+01 0.6423879719E+00
+7 0.1607766000E+01 0.1687943136E+00
+8 0.6196300000E+00 -0.6121021884E-02
+S 7
+1 0.5478467300E+02 0.1728403546E-02
+2 0.2276903100E+02 0.7194724128E-03
+3 0.9534331000E+01 -0.1326766098E-01
+4 0.3964716000E+01 -0.1871364295E+00
+5 0.1607766000E+01 -0.5515554141E-01
+6 0.6196300000E+00 0.6829078411E+00
+7 0.2186490000E+00 0.4799972716E+00
+S 1
+1 0.2688077970E+03 1.0000000
+S 1
+1 0.1155616000E+03 1.0000000
+S 1
+1 0.4968041700E+02 1.0000000
+S 1
+1 0.2135782000E+02 1.0000000
+S 1
+1 0.9181816000E+01 1.0000000
+S 1
+1 0.3460236000E+01 1.0000000
+S 1
+1 0.1304016000E+01 0.1000000000E+01
+S 1
+1 0.2342860000E+00 0.1000000000E+01
+S 1
+1 0.7715473000E-01 0.1000000000E+01
+P 8
+1 0.1148224808E+04 0.1148223862E-02
+2 0.2756092380E+03 0.9647493895E-02
+3 0.8726087500E+02 0.4864166650E-01
+4 0.3265458500E+02 0.1592381934E+00
+5 0.1336326600E+02 0.3364577611E+00
+6 0.5670084000E+01 0.4266445575E+00
+7 0.2405322000E+01 0.2079075353E+00
+8 0.9929110000E+00 0.1433101806E-01
+P 8
+1 0.8726087500E+02 -0.1269993554E-03
+2 0.3265458500E+02 -0.2059609879E-02
+3 0.1336326600E+02 -0.6889434796E-02
+4 0.5670084000E+01 -0.2079461888E-01
+5 0.2405322000E+01 0.4693289098E-01
+6 0.9929110000E+00 0.3428148752E+00
+7 0.3888750000E+00 0.5067090368E+00
+8 0.1400750000E+00 0.2593551961E+00
+P 1
+1 0.4393896030E+03 1.0000000
+P 1
+1 0.1747967990E+03 1.0000000
+P 1
+1 0.6953719600E+02 1.0000000
+P 1
+1 0.2766310200E+02 1.0000000
+P 1
+1 0.1100486100E+02 1.0000000
+P 1
+1 0.4118840000E+01 1.0000000
+P 1
+1 0.1541579000E+01 0.1000000000E+01
+P 1
+1 0.6945560000E+00 0.1000000000E+01
+P 1
+1 0.5045581600E-01 0.1000000000E+01
+D 1
+1 0.1967863390E+03 1.0000000
+D 1
+1 0.7249224200E+02 1.0000000
+D 1
+1 0.2670472600E+02 1.0000000
+D 1
+1 0.9837499000E+01 1.0000000
+D 1
+1 0.3622871340E+01 0.1000000000E+01
+D 1
+1 0.1196375000E+01 0.1000000000E+01
+D 1
+1 0.3950770000E+00 0.1000000000E+01
+D 1
+1 0.1304650000E+00 0.1000000000E+01
+F 1
+1 0.2985006300E+02 1.0000000
+F 1
+1 0.1006079200E+02 1.0000000
+F 1
+1 0.3025876800E+01 1.0000000
+F 1
+1 0.9100606152E+00 0.1000000000E+01
+$END
\ No newline at end of file
diff --git a/data/basis/4-22gsp b/data/basis/4-22gsp
deleted file mode 100644
index 61a9f8be..00000000
--- a/data/basis/4-22gsp
+++ /dev/null
@@ -1,401 +0,0 @@
-HYDROGEN
-S 2
- 1 13.01072961 0.13140985
- 2 1.96226117 0.92113973
-S 2
- 1 0.44453873 0.52276833
- 2 0.12194975 0.54767537
-
-HELIUM
-S 2
- 1 38.35494849 0.14069699
- 2 5.76890973 0.91521787
-S 2
- 1 1.23994099 0.51813571
- 2 0.29757820 0.56557984
-
-LITHIUM
-S 4
- 1 6.22125269 0.78078507
- 2 22.26326619 0.24241842
- 3 97.91236393 0.05071977
- 4 651.92839884 0.00665110
-S 2
- 1 0.6332111 0.4493916
- 2 1.9317406 0.6032110
-P 2
- 1 0.6332111 0.9782011
- 2 1.9317406 0.0311949
-S 2
- 1 0.0724516 0.5053142
- 2 0.0281069 0.5343244
-P 2
- 1 0.0724516 0.5607442
- 2 0.0281069 0.5041073
-
-BERYLLIUM
-S 4
- 1 1281.42397277 0.00638749
- 2 192.45605825 0.04892235
- 3 43.77835437 0.23614153
- 4 12.28075755 0.78695107
-S 2
- 1 3.8605221 0.5829254
- 2 1.2886152 0.4686491
-P 2
- 1 3.8605221 0.0490595
- 2 1.2886152 0.9651129
-S 2
- 1 0.1803211 0.4747599
- 2 0.0590865 0.5785516
-P 2
- 1 0.1803211 0.6556898
- 2 0.0590865 0.4276269
-
-BORON
-S 4
- 1 14.79897262 0.77662984
- 2 53.13843475 0.24686659
- 3 233.85790611 0.05163985
- 4 1556.51868555 0.00681146
-S 2
- 1 4.5729469 0.7318617
- 2 1.4651351 0.3145084
-P 2
- 1 4.5729469 0.2130000
- 2 1.4651351 0.8427725
-S 2
- 1 0.3951872 0.4119663
- 2 0.1115842 0.6519406
-P 2
- 1 0.3951872 0.5213535
- 2 0.1115842 0.5875077
-
-CARBON
-S 4
- 1 2324.66403640 0.00663675
- 2 349.22183834 0.05032142
- 3 79.30064261 0.24296909
- 4 22.00625885 0.78100128
-S 2
- 1 2.0355583 0.2977252
- 2 6.7042043 0.7508876
-P 2
- 1 2.0355583 0.8331265
- 2 6.7042043 0.2307614
-S 2
- 1 0.1660944 0.6202031
- 2 0.5944799 0.4464955
-P 2
- 1 0.1660944 0.5650697
- 2 0.5944799 0.5457846
-
-NITROGEN
-S 4
- 1 3386.19941553 0.00641147
- 2 508.59363913 0.04868181
- 3 115.40912068 0.23762421
- 4 31.91269701 0.78678387
-S 2
- 1 2.8366964 0.3040602
- 2 9.6071525 0.7472116
-P 2
- 1 2.8366964 0.8351146
- 2 9.6071525 0.2312800
-S 2
- 1 0.2325638 0.6084392
- 2 0.8408824 0.4597622
-P 2
- 1 0.2325638 0.5526279
- 2 0.8408824 0.5597836
-
-OXYGEN
-S 4
- 1 4530.85789482 0.00629477
- 2 680.44844407 0.04781525
- 3 154.30182625 0.23478343
- 4 42.51652760 0.78995730
-S 2
- 1 12.6632599 0.7578720
- 2 3.6103608 0.2949348
-P 2
- 1 12.6632599 0.2311675
- 2 3.6103608 0.8382198
-S 2
- 1 1.0750598 0.5134954
- 2 0.2913296 0.5580519
-P 2
- 1 1.0750598 0.5643707
- 2 0.2913296 0.5510987
-
-FLUORINE
-S 4
- 1 5968.40531277 0.00615808
- 2 896.22492628 0.04681854
- 3 203.09522485 0.23139253
- 4 55.77547708 0.79364873
-S 2
- 1 4.6027811 0.2970974
- 2 16.4624365 0.7573727
-P 2
- 1 4.6027811 0.8412919
- 2 16.4624365 0.2293523
-S 2
- 1 0.3637554 0.5353187
- 2 1.3640929 0.5379498
-P 2
- 1 0.3637554 0.5474636
- 2 1.3640929 0.5704022
-
-NEON
-S 4
- 1 7685.45939082 0.79717471
- 2 1153.90851265 0.22813533
- 3 261.31379877 0.04587396
- 4 71.53455115 0.00602839
-S 2
- 1 20.9439475 0.7532955
- 2 5.7822049 0.3027628
-P 2
- 1 20.9439475 0.2271806
- 2 5.7822049 0.8440254
-S 2
- 1 1.7042004 0.5484446
- 2 0.4490377 0.5259749
-P 2
- 1 1.7042004 0.5753751
- 2 0.4490377 0.5442607
-
-SODIUM
-S 4
- 1 59005.87155763 0.00473939
- 2 8843.17387951 0.03779888
- 3 2008.73059640 0.19013983
- 4 561.94736148 0.83239318
-S 4
- 1 176.5722672 0.1226989
- 2 60.1103246 0.3167733
- 3 21.9587185 0.4707106
- 4 8.2902129 0.2096890
-P 4
- 1 176.5722672 0.0136228
- 2 60.1103246 0.0559976
- 3 21.9587185 0.2458706
- 4 8.2902129 0.7716632
-S 3
- 1 3.1369111 0.1587859
- 2 1.1623525 0.7083180
- 3 0.4171313 0.1868763
-P 3
- 1 3.1369111 0.4099224
- 2 1.1623525 0.4832793
- 3 0.4171313 0.2477755
-S 1
- 1 0.0416068 1.0000000
-P 1
- 1 0.0416068 1.0000000
-
-MAGNESIUM
-S 4
- 1 72842.35243521 0.00470575
- 2 10916.45507428 0.03764326
- 3 2479.23513566 0.18879433
- 4 692.83977420 0.83367701
-S 4
- 1 217.0903788 0.1188871
- 2 73.6784602 0.3113488
- 3 26.8830790 0.4717284
- 4 10.1758059 0.2178335
-P 4
- 1 217.0903788 0.0133111
- 2 73.6784602 0.0555474
- 3 26.8830790 0.2461046
- 4 10.1758059 0.7715388
-S 3
- 1 3.8880574 0.1453501
- 2 1.4842146 0.7266953
- 3 0.5645307 0.1744478
-P 3
- 1 3.8880574 0.4284675
- 2 1.4842146 0.4810072
- 3 0.5645307 0.2179877
-S 1
- 1 0.0708322 1.0000000
-P 1
- 1 0.0708322 1.0000000
-
-ALUMINUM
-S 4
- 1 62847.68542369 0.00475706
- 2 9420.16948493 0.03784895
- 3 2138.10104481 0.19058192
- 4 595.28581279 0.83227640
-S 4
- 1 184.4777021 0.1703426
- 2 61.5733733 0.4072904
- 3 22.1491792 0.4473109
- 4 7.8443532 0.0886034
-P 4
- 1 184.4777021 0.0148341
- 2 61.5733733 0.0588009
- 3 22.1491792 0.2651506
- 4 7.8443532 0.7596923
-S 2
- 1 2.8455438 0.5718592
- 2 1.0270284 0.4732452
-P 2
- 1 2.8455438 0.6363301
- 2 1.0270284 0.4352139
-S 2
- 1 0.1999730 0.4559291
- 2 0.0642240 0.5986403
-P 2
- 1 0.1999730 0.4834448
- 2 0.0642240 0.6057942
-
-SILICON
-S 4
- 1 77268.41073923 0.00471727
- 2 11581.04064378 0.03765241
- 3 2628.14424648 0.18908175
- 4 731.10993167 0.83369708
-S 4
- 1 226.1265206 0.1610288
- 2 75.3450220 0.3941669
- 3 27.0908642 0.4578323
- 4 9.6842061 0.1016937
-P 4
- 1 226.1265206 0.0143163
- 2 75.3450220 0.0581309
- 3 27.0908642 0.2628431
- 4 9.6842061 0.7612441
-S 2
- 1 3.5630530 0.5334106
- 2 1.3210938 0.5098776
-P 2
- 1 3.5630530 0.6397580
- 2 1.3210938 0.4280609
-S 2
- 1 0.2954805 0.4421500
- 2 0.0929931 0.6137126
-P 2
- 1 0.2954805 0.5146211
- 2 0.0929931 0.5784446
-
-PHOSPHORUS
-S 4
- 1 92357.70879877 0.00468580
- 2 13842.04110935 0.03749475
- 3 3140.72424901 0.18789116
- 4 872.93283981 0.83483671
-S 4
- 1 269.4195861 0.1551819
- 2 89.5849593 0.3860613
- 3 32.1873117 0.4639498
- 4 11.5763431 0.1101390
-P 4
- 1 269.4195861 0.0139519
- 2 89.5849593 0.0577296
- 3 32.1873117 0.2615857
- 4 11.5763431 0.7620385
-S 2
- 1 4.3027893 0.5134948
- 2 1.6297293 0.5280782
-P 2
- 1 4.3027893 0.6477859
- 2 1.6297293 0.4168122
-S 2
- 1 0.4006409 0.4350584
- 2 0.1255322 0.6209085
-P 2
- 1 0.4006409 0.5381355
- 2 0.1255322 0.5559010
-
-SULFUR
-S 4
- 1 105207.77721164 0.00466626
- 2 15767.60700913 0.03738270
- 3 3576.84913332 0.18716417
- 4 992.96958124 0.83557729
-S 4
- 1 305.5446294 0.1563136
- 2 101.2488590 0.3900735
- 3 36.3191855 0.4627498
- 4 13.0656717 0.1057229
-P 4
- 1 305.5446294 0.0138950
- 2 101.2488590 0.0581229
- 3 36.3191855 0.2632335
- 4 13.0656717 0.7604021
-S 2
- 1 4.8771489 0.5422624
- 2 1.8794445 0.4978607
-P 2
- 1 4.8771489 0.6744959
- 2 1.8794445 0.3860830
-S 2
- 1 0.4998451 0.4784587
- 2 0.1519600 0.5816080
-P 2
- 1 0.4998451 0.5649462
- 2 0.1519600 0.5333847
-
-CHLORINE
-S 4
- 1 117980.86046310 0.00465032
- 2 17681.61590091 0.03728028
- 3 4010.11959383 0.18659505
- 4 1111.87202959 0.83618135
-S 4
- 1 341.0574740 0.1588526
- 2 112.6038045 0.3965106
- 3 40.3147357 0.4599213
- 4 14.4871015 0.0989003
-P 4
- 1 341.0574740 0.0138855
- 2 112.6038045 0.0586718
- 3 40.3147357 0.2651769
- 4 14.4871015 0.7585583
-S 2
- 1 5.4173765 0.5836808
- 2 2.1070388 0.4551476
-P 2
- 1 5.4173765 0.7052671
- 2 2.1070388 0.3515798
-S 2
- 1 0.6031114 0.5091668
- 2 0.1819077 0.5521544
-P 2
- 1 0.6031114 0.5920643
- 2 0.1819077 0.5068226
-
-ARGON
-S 4
- 1 131046.47324332 0.00463624
- 2 19639.52538669 0.03718266
- 3 4453.13641931 0.18611062
- 4 1233.16552904 0.83671117
-S 4
- 1 377.0737869 0.1619051
- 2 124.0361793 0.4037553
- 3 44.3153241 0.4562757
- 4 15.9007400 0.0914914
-P 4
- 1 377.0737869 0.0138856
- 2 124.0361793 0.0592987
- 3 44.3153241 0.2670314
- 4 15.9007400 0.7567962
-S 2
- 1 5.9481629 0.6304498
- 2 2.3138920 0.4070714
-P 2
- 1 5.9481629 0.7371651
- 2 2.3138920 0.3163721
-S 2
- 1 0.7074051 0.4777357
- 2 0.2141649 0.5248880
-P 2
- 1 0.7074051 0.6193969
- 2 0.2141649 0.5361868
-
-
diff --git a/data/basis/4-31g b/data/basis/4-31g
index 6ba317c5..0e130ef3 100644
--- a/data/basis/4-31g
+++ b/data/basis/4-31g
@@ -1,254 +1,231 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 4-31G
+! Description: 4-31G valence double-zeta basis set
+! Role: orbital
+! Version: 1 (Data from Gaussian 09)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 18.7311370 0.0334946
- 2 2.8253944 0.2347269
- 3 0.6401217 0.8137573
+1 0.1873113696E+02 0.3349460434E-01
+2 0.2825394365E+01 0.2347269535E+00
+3 0.6401216923E+00 0.8137573261E+00
S 1
- 1 0.1612778 1.0000000
+1 0.1612777588E+00 1.0000000
HELIUM
S 3
- 1 38.4216340 0.0237660
- 2 5.7780300 0.1546790
- 3 1.2417740 0.4696300
+1 0.3842163400E+02 0.4013973935E-01
+2 0.5778030000E+01 0.2612460970E+00
+3 0.1241774000E+01 0.7931846246E+00
S 1
- 1 0.2979640 1.0000000
-
-LITHIUM
-S 5
- 1 275.3944400 0.00612185
- 2 41.4351750 0.04511296
- 3 9.3669938 0.19269415
- 4 2.5377253 0.46854421
- 5 0.7466365 0.44060752
-S 2
- 1 0.7345643 -0.2525368
- 2 0.0871980 1.0973408
-P 2
- 1 0.7345643 0.1435917
- 2 0.0871980 0.9478030
-S 1
- 1 0.0404387 1.0000000
-P 1
- 1 0.0404387 1.0000000
-
-BERYLLIUM
-S 5
- 1 554.0100000 0.00540997
- 2 83.2631000 0.04025150
- 3 18.8635000 0.17685800
- 4 5.1778200 0.45255900
- 5 1.5560200 0.47029300
-S 2
- 1 1.4417525 -0.4774290
- 2 0.3018611 1.2474500
-P 2
- 1 1.4417525 0.2011420
- 2 0.3018611 0.8844830
-S 1
- 1 0.1009614 1.0000000
-P 1
- 1 0.1009614 1.0000000
+1 0.2979640000E+00 1.0000000
BORON
S 4
- 1 330.7528500 0.0179942
- 2 49.8438650 0.1246937
- 3 11.1170540 0.4343354
- 4 2.9227243 0.5609794
+1 0.3307528520E+03 0.1799417960E-01
+2 0.4984386500E+02 0.1246937000E+00
+3 0.1111705350E+02 0.4343353750E+00
+4 0.2922724310E+01 0.5609793740E+00
S 3
- 1 5.6812646 -0.1303871
- 2 1.4544046 -0.2514344
- 3 0.4283786 1.2051292
-P 3
- 1 5.6812646 0.0637429
- 2 1.4544046 0.2761331
- 3 0.4283786 0.7773866
+1 0.5681264621E+01 -0.1303870779E+00
+2 0.1454404593E+01 -0.2514343898E+00
+3 0.4283785757E+00 0.1205129199E+01
S 1
- 1 0.1442192 1.0000000
+1 0.1442191733E+00 0.1000000000E+01
+P 3
+1 0.5681264621E+01 0.6374292252E-01
+2 0.1454404593E+01 0.2761330531E+00
+3 0.4283785757E+00 0.7773865962E+00
P 1
- 1 0.1442192 1.0000000
+1 0.1442191733E+00 0.1000000000E+01
CARBON
S 4
- 1 486.9669300 0.0177258
- 2 73.3710940 0.1234787
- 3 16.4134580 0.4338754
- 4 4.3449836 0.5615042
+1 0.4869669280E+03 0.1772582290E-01
+2 0.7337109420E+02 0.1234778670E+00
+3 0.1641345790E+02 0.4338754000E+00
+4 0.4344983560E+01 0.5615041970E+00
S 3
- 1 8.6735253 -0.1213837
- 2 2.0966193 -0.2273385
- 3 0.6046513 1.1851739
-P 3
- 1 8.6735253 0.0635454
- 2 2.0966193 0.2982678
- 3 0.6046513 0.7621032
+1 0.8673525310E+01 -0.1213837487E+00
+2 0.2096619260E+01 -0.2273384975E+00
+3 0.6046513290E+00 0.1185173917E+01
S 1
- 1 0.1835578 1.0000000
+1 0.1835578298E+00 0.1000000000E+01
+P 3
+1 0.8673525310E+01 0.6354538411E-01
+2 0.2096619260E+01 0.2982677571E+00
+3 0.6046513290E+00 0.7621032281E+00
P 1
- 1 0.1835578 1.0000000
+1 0.1835578298E+00 0.1000000000E+01
NITROGEN
S 4
- 1 671.2795000 0.0175982511
- 2 101.2017000 0.1228462410
- 3 22.6999700 0.4337821410
- 4 6.0406090 0.5614182170
+1 0.6712795030E+03 0.1759825111E-01
+2 0.1012016620E+03 0.1228462411E+00
+3 0.2269996590E+02 0.4337821414E+00
+4 0.6040609000E+01 0.5614182175E+00
S 3
- 1 12.3935997 -0.1174893
- 2 2.9223828 -0.2139940
- 3 0.8325281 1.1745021
-P 3
- 1 12.3935997 0.0640203
- 2 2.9223828 0.3112026
- 3 0.8325281 0.7527482
+1 0.1239359972E+02 -0.1174892991E+00
+2 0.2922382831E+01 -0.2139940162E+00
+3 0.8325280768E+00 0.1174502111E+01
S 1
- 1 0.2259640 1.0000000
+1 0.2259641730E+00 0.1000000000E+01
+P 3
+1 0.1239359972E+02 0.6402034433E-01
+2 0.2922382831E+01 0.3112025551E+00
+3 0.8325280768E+00 0.7527482393E+00
P 1
- 1 0.2259640 1.0000000
+1 0.2259641730E+00 0.1000000000E+01
OXYGEN
S 4
- 1 883.2728600 0.0175506
- 2 133.1292800 0.1228292
- 3 29.9064080 0.4348836
- 4 7.9786772 0.5600108
+1 0.8832728600E+03 0.1755062799E-01
+2 0.1331292800E+03 0.1228292230E+00
+3 0.2990640790E+02 0.4348835838E+00
+4 0.7978677160E+01 0.5600108038E+00
S 3
- 1 16.1944470 -0.1134010
- 2 3.7800860 -0.1772865
- 3 1.0709836 1.1504079
-P 3
- 1 16.1944470 0.0685453
- 2 3.7800860 0.3312254
- 3 1.0709836 0.7346079
+1 0.1619444664E+02 -0.1134010029E+00
+2 0.3780086022E+01 -0.1772864659E+00
+3 0.1070983575E+01 0.1150407929E+01
S 1
- 1 0.2838798 1.0000000
+1 0.2838798407E+00 0.1000000000E+01
+P 3
+1 0.1619444664E+02 0.6854527471E-01
+2 0.3780086022E+01 0.3312254350E+00
+3 0.1070983575E+01 0.7346078781E+00
P 1
- 1 0.2838798 1.0000000
+1 0.2838798407E+00 0.1000000000E+01
FLUORINE
S 4
- 1 1126.1630000 0.0174758
- 2 169.7432000 0.1225230
- 3 38.1815100 0.4349990
- 4 10.2120400 0.5598120
+1 0.1126162690E+04 0.1747576090E-01
+2 0.1697431570E+03 0.1225230890E+00
+3 0.3818151120E+02 0.4349985020E+00
+4 0.1021203590E+02 0.5598121670E+00
S 3
- 1 21.4953700 -0.1110570
- 2 4.9897780 -0.1683220
- 3 1.4035740 1.1436260
-P 3
- 1 21.4953700 0.0698880
- 2 4.9897780 0.3393880
- 3 1.4035740 0.7279590
+1 0.2149536670E+02 -0.1110570795E+00
+2 0.4989777570E+01 -0.1683221018E+00
+3 0.1403573860E+01 0.1143625555E+01
S 1
- 1 0.3730318 1.0000000
+1 0.3730318350E+00 0.1000000000E+01
+P 3
+1 0.2149536670E+02 0.6988875080E-01
+2 0.4989777570E+01 0.3393875100E+00
+3 0.1403573860E+01 0.7279589810E+00
P 1
- 1 0.3730318 1.0000000
+1 0.3730318350E+00 0.1000000000E+01
NEON
S 4
- 1 1397.9321000 0.017423805
- 2 210.7697800 0.122272745
- 3 47.4672570 0.435014232
- 4 12.7226260 0.559714642
+1 0.1397932080E+04 0.1742380540E-01
+2 0.2107697810E+03 0.1222727450E+00
+3 0.4746725690E+02 0.4350142320E+00
+4 0.1272262630E+02 0.5597146420E+00
S 3
- 1 27.2130330 -0.1096094
- 2 6.2941344 -0.1641249
- 3 1.7600513 1.1401516
-P 3
- 1 27.2130330 0.0704403
- 2 6.2941344 0.3439930
- 3 1.7600513 0.7245150
+1 0.2721303320E+02 -0.1096094387E+00
+2 0.6294134350E+01 -0.1641248895E+00
+3 0.1760051250E+01 0.1140151586E+01
S 1
- 1 0.4618670 1.0000000
+1 0.4618669920E+00 0.1000000000E+01
+P 3
+1 0.2721303320E+02 0.7044030668E-01
+2 0.6294134350E+01 0.3439930469E+00
+3 0.1760051250E+01 0.7245149598E+00
P 1
- 1 0.4618670 1.0000000
+1 0.4618669920E+00 0.1000000000E+01
PHOSPHORUS
S 4
- 1 3018.6718000 0.0185213137
- 2 455.1271210 0.129904864
- 3 102.3147300 0.455100288
- 4 27.61784730 0.533131861
+1 0.3018671780E+04 0.1852131372E-01
+2 0.4551271210E+03 0.1299048642E+00
+3 0.1023147300E+03 0.4551002886E+00
+4 0.2761784730E+02 0.5331318617E+00
S 4
- 1 114.4294010 -0.0247503
- 2 26.5822959 -0.1350925
- 3 7.8718889 0.2277361
- 4 2.4878572 0.8755931
-P 4
- 1 114.4294010 0.0274140
- 2 26.5822959 0.1690791
- 3 7.8718889 0.4691021
- 4 2.4878572 0.5181531
+1 0.1144294010E+03 -0.2475029613E-01
+2 0.2658229590E+02 -0.1350924601E+00
+3 0.7871888900E+01 0.2277360802E+00
+4 0.2487857250E+01 0.8755931169E+00
S 3
- 1 50.7506190 -0.0451192
- 2 1.6728624 -0.8504730
- 3 0.6210974 1.5962858
-P 3
- 1 50.7506190 0.0037791
- 2 1.6728624 -0.0463438
- 3 0.6210974 1.0339443
+1 0.5075061900E+02 -0.4511922338E-01
+2 0.1672862420E+01 -0.8504729971E+00
+3 0.6210974120E+00 0.1596285863E+01
S 1
- 1 0.1670160 1.0000000
+1 0.1670160070E+00 0.1000000000E+01
+P 4
+1 0.1144294010E+03 0.2741400255E-01
+2 0.2658229590E+02 0.1690791423E+00
+3 0.7871888900E+01 0.4691020899E+00
+4 0.2487857250E+01 0.5181530600E+00
+P 3
+1 0.5075061900E+02 0.3779071215E-02
+2 0.1672862420E+01 -0.4634384093E-01
+3 0.6210974120E+00 0.1033944300E+01
P 1
- 1 0.1670160 1.0000000
+1 0.1670160070E+00 0.1000000000E+01
SULFUR
S 4
- 1 3442.1244000 0.0184921
- 2 518.9131000 0.1298220
- 3 116.6909000 0.4550418
- 4 31.5716470 0.5330084
+1 0.3442124410E+04 0.1849212362E-01
+2 0.5189131000E+03 0.1298220221E+00
+3 0.1166909030E+03 0.4550417874E+00
+4 0.3157164720E+02 0.5330083565E+00
S 4
- 1 127.4405800 -0.0272646
- 2 29.7476670 -0.1424834
- 3 8.8346642 0.2597043
- 4 2.8173898 0.8525473
-P 4
- 1 127.4405800 0.0291520
- 2 29.7476670 0.1779597
- 3 8.8346642 0.4836237
- 4 2.8173898 0.4942553
+1 0.1274405760E+03 -0.2726461062E-01
+2 0.2974766730E+02 -0.1424834151E+00
+3 0.8834664280E+01 0.2597043522E+00
+4 0.2817389820E+01 0.8525472955E+00
S 3
- 1 3.7291854 -0.2775315
- 2 1.4067702 -0.4576435
- 3 0.5481100 1.4316843
-P 3
- 1 3.7291854 -0.0337509
- 2 1.4067702 0.1457110
- 3 0.5481100 0.8982887
+1 0.3729185370E+01 -0.2775315250E+00
+2 0.1406770170E+01 -0.4576434583E+00
+3 0.5481099690E+00 0.1431684280E+01
S 1
- 1 0.1703809 1.0000000
+1 0.1703809050E+00 0.1000000000E+01
+P 4
+1 0.1274405760E+03 0.2915199954E-01
+2 0.2974766730E+02 0.1779596763E+00
+3 0.8834664280E+01 0.4836237127E+00
+4 0.2817389820E+01 0.4942553027E+00
+P 3
+1 0.3729185370E+01 -0.3375092634E-01
+2 0.1406770170E+01 0.1457110452E+00
+3 0.5481099690E+00 0.8982887442E+00
P 1
- 1 0.1703809 1.0000000
+1 0.1703809050E+00 0.1000000000E+01
CHLORINE
S 4
- 1 3910.3026000 0.0183794
- 2 589.5518000 0.1291401
- 3 132.5939200 0.4540448
- 4 35.9035420 0.5344394
+1 0.3910302690E+04 0.1837943112E-01
+2 0.5895518070E+03 0.1291401232E+00
+3 0.1325939240E+03 0.4540448906E+00
+4 0.3590354250E+02 0.5344394367E+00
S 4
- 1 147.7653500 -0.0267433
- 2 34.5060750 -0.1446911
- 3 10.2864710 0.2517035
- 4 3.3111473 0.8598203
-P 4
- 1 147.7653500 0.0288645
- 2 34.5060750 0.1779647
- 3 10.2864710 0.4869998
- 4 3.3111473 0.4890184
+1 0.1477653530E+03 -0.2674332303E-01
+2 0.3450607530E+02 -0.1446911822E+00
+3 0.1028647150E+02 0.2517035693E+00
+4 0.3311147380E+01 0.8598203819E+00
S 3
- 1 4.2802849 -0.2703963
- 2 1.6410167 -0.3416297
- 3 0.6144785 1.3500245
-P 3
- 1 4.2802849 -0.0367028
- 2 1.6410167 0.1918492
- 3 0.6144785 0.8643376
+1 0.4280284910E+01 -0.2703962754E+00
+2 0.1641016670E+01 -0.3416297195E+00
+3 0.6144785030E+00 0.1350024482E+01
S 1
- 1 0.1956594 1.0000000
+1 0.1956594110E+00 0.1000000000E+01
+P 4
+1 0.1477653530E+03 0.2886446881E-01
+2 0.3450607530E+02 0.1779646701E+00
+3 0.1028647150E+02 0.4869998072E+00
+4 0.3311147380E+01 0.4890184502E+00
+P 3
+1 0.4280284910E+01 -0.3670288514E-01
+2 0.1641016670E+01 0.1918492422E+00
+3 0.6144785030E+00 0.8643376818E+00
P 1
- 1 0.1956594 1.0000000
-
-
+1 0.1956594110E+00 0.1000000000E+01
+$END
\ No newline at end of file
diff --git a/data/basis/4zapa-nr b/data/basis/4zapa-nr
new file mode 100644
index 00000000..469cfa2f
--- /dev/null
+++ b/data/basis/4zapa-nr
@@ -0,0 +1,1283 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 4ZaPa-NR
+! Description: Quadruple Zeta augmented + polarization
+! (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
+S 7
+1 0.1907996280E+03 0.7061124941E-03
+2 0.2864425700E+02 0.5475336771E-02
+3 0.6499666000E+01 0.2797731080E-01
+4 0.1843654000E+01 0.1074041990E+00
+5 0.5987830000E+00 0.2991562050E+00
+6 0.2139610000E+00 0.4740174051E+00
+7 0.8032200000E-01 0.2294115550E+00
+S 1
+1 0.8017240000E+00 0.1000000000E+01
+S 1
+1 0.2597140000E+00 0.1000000000E+01
+S 1
+1 0.9337500000E-01 0.1000000000E+01
+S 1
+1 0.2905840000E-01 0.1000000000E+01
+S 1
+1 0.1158000000E-01 0.1000000000E+01
+P 1
+1 0.2791527000E+01 0.1000000000E+01
+P 1
+1 0.8745530000E+00 0.1000000000E+01
+P 1
+1 0.3003000000E+00 0.1000000000E+01
+P 1
+1 0.1031100000E+00 0.1000000000E+01
+D 1
+1 0.2023425000E+01 0.1000000000E+01
+D 1
+1 0.6748480000E+00 0.1000000000E+01
+D 1
+1 0.2250737000E+00 0.1000000000E+01
+F 1
+1 0.1367042037E+01 0.1000000000E+01
+
+HELIUM
+S 9
+1 0.2325977120E+04 0.1469734409E-03
+2 0.3506948210E+03 0.1146249949E-02
+3 0.7930694400E+02 0.5948774027E-02
+4 0.2279455200E+02 0.2348122669E-01
+5 0.7505868000E+01 0.7632081087E-01
+6 0.2670528000E+01 0.1923920599E+00
+7 0.9965340000E+00 0.3454843618E+00
+8 0.3832550000E+00 0.3830199658E+00
+9 0.1486430000E+00 0.1453979699E+00
+S 1
+1 0.2619711000E+01 0.1000000000E+01
+S 1
+1 0.8297100000E+00 0.1000000000E+01
+S 1
+1 0.2627840000E+00 0.1000000000E+01
+S 1
+1 0.5765023700E-01 0.1000000000E+01
+P 1
+1 0.6222276000E+01 0.1000000000E+01
+P 1
+1 0.1895196000E+01 0.1000000000E+01
+P 1
+1 0.5772440000E+00 0.1000000000E+01
+P 1
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+D 1
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+D 1
+1 0.1141008000E+01 0.1000000000E+01
+D 1
+1 0.3171430000E+00 0.1000000000E+01
+F 1
+1 0.2445665391E+01 0.1000000000E+01
+
+LITHIUM
+S 9
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+2 0.5521573070E+03 0.1904737140E-02
+3 0.1212530610E+03 0.1043830250E-01
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+S 6
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+S 1
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+S 1
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+S 1
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+S 1
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+P 6
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+2 0.1373262000E+01 0.1923057270E-01
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+D 1
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+D 1
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+F 1
+1 0.5843370000E-01 0.1000000000E+01
+G 1
+1 0.2087717829E+00 0.1000000000E+01
+
+BERYLLIUM
+S 9
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+F 1
+1 0.9750050000E-01 0.1000000000E+01
+G 1
+1 0.3902882495E+00 0.1000000000E+01
+
+BORON
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+2 0.3040195144E+04 0.8480093052E-03
+3 0.6654244930E+03 0.4738251669E-02
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+8 0.3413736000E+01 0.4049071807E+00
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+S 8
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+$END
\ No newline at end of file
diff --git a/data/basis/4zapa-nr-cv b/data/basis/4zapa-nr-cv
new file mode 100644
index 00000000..3b7269aa
--- /dev/null
+++ b/data/basis/4zapa-nr-cv
@@ -0,0 +1,2042 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 4ZaPa-NR-CV
+! Description: Quadruple zeta augmented + polarization (nonrelativistic
+! + core-valence)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications
+! (modified))
+!----------------------------------------------------------------------
+
+
+$DATA
+
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\ No newline at end of file
diff --git a/data/basis/5zapa-nr b/data/basis/5zapa-nr
new file mode 100644
index 00000000..6d08e02c
--- /dev/null
+++ b/data/basis/5zapa-nr
@@ -0,0 +1,1625 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 5ZaPa-NR
+! Description: Quintuple Zeta augmented + polarization
+! (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
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+$END
\ No newline at end of file
diff --git a/data/basis/5zapa-nr-cv b/data/basis/5zapa-nr-cv
new file mode 100644
index 00000000..43e5d691
--- /dev/null
+++ b/data/basis/5zapa-nr-cv
@@ -0,0 +1,2636 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 5ZaPa-NR-CV
+! Description: Quintuple zeta augmented + polarization (nonrelativistic
+! + core-valence)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications
+! (modified))
+!----------------------------------------------------------------------
+
+
+$DATA
+
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\ No newline at end of file
diff --git a/data/basis/5zp b/data/basis/5zp
deleted file mode 100644
index c3375078..00000000
--- a/data/basis/5zp
+++ /dev/null
@@ -1,1063 +0,0 @@
-HYDROGEN
-S 3
- 1 161.83169173 0.0253937
- 2 25.18637393 0.1834528
- 3 6.07863626 0.8542918
-S 1
- 1 1.80702847 1.0000000
-S 1
- 1 0.61073561 1.0000000
-S 1
- 1 0.22624588 1.0000000
-S 1
- 1 0.08936742 1.0000000
-P 1
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- 1 1.3959670 1.0000000
-P 1
- 1 0.5815530 1.0000000
-P 1
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-D 1
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-F 1
- 1 2.35689099 1.0000000
-F 1
- 1 0.846080495 1.0000000
-G 1
- 1 1.95092199 1.0000000
-
-HELIUM
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- 1 502.89795760 0.0241033
- 2 76.98966010 0.1788896
- 3 17.98108986 0.8602233
-S 1
- 1 5.1666475 1.0000000
-S 1
- 1 1.65375887 1.0000000
-S 1
- 1 0.55222753 1.0000000
-S 1
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- 1 9.4309800 1.0000000
-P 1
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-P 1
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-D 1
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-F 1
- 1 4.95548999 1.0000000
-F 1
- 1 1.522464995 1.0000000
-G 1
- 1 3.01831999 1.0000000
-
-LITHIUM
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- 2 2497.40661844 0.0012481
- 3 562.27259889 0.0065066
- 4 163.08393246 0.0257400
- 5 54.89648725 0.0886074
- 6 19.82251340 0.2744049
- 7 7.55500940 0.6861592
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- 1 0.14148455 1.0000000
-S 1
- 1 0.06290531 1.0000000
-S 1
- 1 0.02556651 1.0000000
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- 2 3.48253334 0.0857440
- 3 1.16875608 0.2770039
- 4 0.44171959 0.7304660
-P 1
- 1 0.19153207 1.0000000
-P 1
- 1 0.08304937 1.0000000
-P 1
- 1 0.03601067 1.0000000
-P 1
- 1 0.01561443 1.0000000
-D 1
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-D 1
- 1 0.03176130 1.0000000
-D 1
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-F 1
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-G 1
- 1 0.27708273 1.0000000
-G 1
- 1 0.10173004 1.0000000
-H 1
- 1 0.19866925 1.0000000
-
-BERYLLIUM
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- 1 35113.73237001 0.0002905
- 2 5622.06794074 0.0019874
- 3 1451.89229862 0.0084377
- 4 478.31538433 0.0288678
- 5 179.58762170 0.0867081
- 6 73.14995537 0.2443172
- 7 29.80270843 0.7047960
-S 2
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- 2 4.75518354 0.6702883
-S 1
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-S 1
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- 1 0.1213869 1.0000000
-S 1
- 1 0.05068552 1.0000000
-P 4
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- 2 9.85632270 0.0605445
- 3 3.15257312 0.2447378
- 4 1.13484407 0.7796139
-P 1
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-P 1
- 1 0.1853494 1.0000000
-P 1
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-P 1
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-D 1
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-D 1
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-D 1
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-F 1
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-G 1
- 1 0.6025300 1.0000000
-G 1
- 1 0.2182350 1.0000000
-H 1
- 1 0.4356300 1.0000000
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- 2 7125.36513863 0.0020149
- 3 1803.68084943 0.0089058
- 4 580.54067302 0.0309781
- 5 218.63404386 0.0897983
- 6 90.26440232 0.2481101
- 7 37.00096560 0.6967123
-S 2
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-S 1
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- 1 0.17432441 1.0000000
-S 1
- 1 0.07100882 1.0000000
-P 4
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- 3 4.77180021 0.2399848
- 4 1.72167995 0.7858024
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- 1 0.68744868 1.0000000
-P 1
- 1 0.30135719 1.0000000
-P 1
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-P 1
- 1 0.05297458 1.0000000
-D 1
- 1 1.26362333 1.0000000
-D 1
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-D 1
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-D 1
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-F 1
- 1 0.6460610 1.0000000
-F 1
- 1 0.2711605 1.0000000
-G 1
- 1 1.0506710 1.0000000
-G 1
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-H 1
- 1 0.7852510 1.0000000
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- 2 15525.73168036 0.0014799
- 3 3752.53855341 0.0071086
- 4 1129.78811447 0.0274504
- 5 398.78120693 0.0858865
- 6 158.70655076 0.2428513
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- 1 0.65168676 1.0000000
-S 1
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-S 1
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- 2 32.24111126 0.1714572
- 3 9.86718977 0.8732019
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- 2 1.27751119 0.7650397
-P 1
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-P 1
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-
diff --git a/data/basis/6-31++g b/data/basis/6-31++g
index e1994202..8626f76f 100644
--- a/data/basis/6-31++g
+++ b/data/basis/6-31++g
@@ -1,12 +1,26 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-31++G
+! Description: 6-31G + diffuse on all atoms
+! Role: orbital
+! Version: 1 (Data from Gaussian 09/GAMESS)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
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- 2 2.8253937 0.23472695
- 3 0.6401217 0.81375733
+1 0.1873113696E+02 0.3349460434E-01
+2 0.2825394365E+01 0.2347269535E+00
+3 0.6401216923E+00 0.8137573261E+00
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+1 0.1612777588E+00 1.0000000
S 1
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+1 0.3600000000E-01 0.1000000000E+01
HELIUM
S 3
@@ -20,620 +34,513 @@ S 1
LITHIUM
S 6
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- 2 96.7985150 0.0162089
- 3 22.0911210 0.0773156
- 4 6.2010703 0.2457860
- 5 1.9351177 0.4701890
- 6 0.6367358 0.3454708
+1 0.6424189150E+03 0.2142607810E-02
+2 0.9679851530E+02 0.1620887150E-01
+3 0.2209112120E+02 0.7731557250E-01
+4 0.6201070250E+01 0.2457860520E+00
+5 0.1935117680E+01 0.4701890040E+00
+6 0.6367357890E+00 0.3454708450E+00
S 3
- 1 2.3249184 -0.0350917
- 2 0.6324306 -0.1912328
- 3 0.0790534 1.0839878
+1 0.2324918408E+01 -0.3509174574E-01
+2 0.6324303556E+00 -0.1912328431E+00
+3 0.7905343475E-01 0.1083987795E+01
+S 1
+1 0.3596197175E-01 0.1000000000E+01
+S 1
+1 0.7400000000E-02 0.1000000000E+01
P 3
- 1 2.3249184 0.0089415
- 2 0.6324306 0.1410095
- 3 0.0790534 0.9453637
-S 1
- 1 0.0359620 1.0000000
+1 0.2324918408E+01 0.8941508043E-02
+2 0.6324303556E+00 0.1410094640E+00
+3 0.7905343475E-01 0.9453636953E+00
P 1
- 1 0.0359620 1.0000000
-S 1
- 1 0.0074000 1.0000000
+1 0.3596197175E-01 0.1000000000E+01
P 1
- 1 0.0074000 1.0000000
+1 0.7400000000E-02 0.1000000000E+01
BERYLLIUM
S 6
- 1 1264.5857000 0.0019448
- 2 189.9368100 0.0148351
- 3 43.1590890 0.0720906
- 4 12.0986630 0.2371542
- 5 3.8063232 0.4691987
- 6 1.2728903 0.3565202
+1 0.1264585690E+04 0.1944757590E-02
+2 0.1899368060E+03 0.1483505200E-01
+3 0.4315908900E+02 0.7209054629E-01
+4 0.1209866270E+02 0.2371541500E+00
+5 0.3806323220E+01 0.4691986519E+00
+6 0.1272890300E+01 0.3565202279E+00
S 3
- 1 3.1964631 -0.1126487
- 2 0.7478133 -0.2295064
- 3 0.2199663 1.1869167
+1 0.3196463098E+01 -0.1126487285E+00
+2 0.7478133038E+00 -0.2295064079E+00
+3 0.2199663302E+00 0.1186916764E+01
+S 1
+1 0.8230990070E-01 0.1000000000E+01
+S 1
+1 0.2070000000E-01 0.1000000000E+01
P 3
- 1 3.1964631 0.0559802
- 2 0.7478133 0.2615506
- 3 0.2199663 0.7939723
-S 1
- 1 0.0823099 1.0000000
+1 0.3196463098E+01 0.5598019980E-01
+2 0.7478133038E+00 0.2615506110E+00
+3 0.2199663302E+00 0.7939723389E+00
P 1
- 1 0.0823099 1.0000000
-S 1
- 1 0.0207000 1.0000000
+1 0.8230990070E-01 0.1000000000E+01
P 1
- 1 0.0207000 1.0000000
+1 0.2070000000E-01 0.1000000000E+01
BORON
S 6
- 1 2068.8823000 0.0018663
- 2 310.6495700 0.0142515
- 3 70.6830330 0.0695516
- 4 19.8610800 0.2325729
- 5 6.2993048 0.4670787
- 6 2.1270270 0.3634314
+1 0.2068882250E+04 0.1866274590E-02
+2 0.3106495700E+03 0.1425148170E-01
+3 0.7068303300E+02 0.6955161850E-01
+4 0.1986108030E+02 0.2325729330E+00
+5 0.6299304840E+01 0.4670787120E+00
+6 0.2127026970E+01 0.3634314400E+00
S 3
- 1 4.7279710 -0.1303938
- 2 1.1903377 -0.1307889
- 3 0.3594117 1.1309444
+1 0.4727971071E+01 -0.1303937974E+00
+2 0.1190337736E+01 -0.1307889514E+00
+3 0.3594116829E+00 0.1130944484E+01
+S 1
+1 0.1267512469E+00 0.1000000000E+01
+S 1
+1 0.3150000000E-01 0.1000000000E+01
P 3
- 1 4.7279710 0.0745976
- 2 1.1903377 0.3078467
- 3 0.3594117 0.7434568
-S 1
- 1 0.1267512 1.0000000
+1 0.4727971071E+01 0.7459757992E-01
+2 0.1190337736E+01 0.3078466771E+00
+3 0.3594116829E+00 0.7434568342E+00
P 1
- 1 0.1267512 1.0000000
-S 1
- 1 0.0315000 1.0000000
+1 0.1267512469E+00 0.1000000000E+01
P 1
- 1 0.0315000 1.0000000
+1 0.3150000000E-01 0.1000000000E+01
CARBON
S 6
- 1 3047.5249000 0.0018347
- 2 457.3695100 0.0140373
- 3 103.9486900 0.0688426
- 4 29.2101550 0.2321844
- 5 9.2866630 0.4679413
- 6 3.1639270 0.3623120
+1 0.3047524880E+04 0.1834737132E-02
+2 0.4573695180E+03 0.1403732281E-01
+3 0.1039486850E+03 0.6884262226E-01
+4 0.2921015530E+02 0.2321844432E+00
+5 0.9286662960E+01 0.4679413484E+00
+6 0.3163926960E+01 0.3623119853E+00
S 3
- 1 7.8682724 -0.1193324
- 2 1.8812885 -0.1608542
- 3 0.5442493 1.1434564
+1 0.7868272350E+01 -0.1193324198E+00
+2 0.1881288540E+01 -0.1608541517E+00
+3 0.5442492580E+00 0.1143456438E+01
+S 1
+1 0.1687144782E+00 0.1000000000E+01
+S 1
+1 0.4380000000E-01 0.1000000000E+01
P 3
- 1 7.8682724 0.0689991
- 2 1.8812885 0.3164240
- 3 0.5442493 0.7443083
-S 1
- 1 0.1687144 1.0000000
+1 0.7868272350E+01 0.6899906659E-01
+2 0.1881288540E+01 0.3164239610E+00
+3 0.5442492580E+00 0.7443082909E+00
P 1
- 1 0.1687144 1.0000000
-S 1
- 1 0.0438000 1.0000000
+1 0.1687144782E+00 0.1000000000E+01
P 1
- 1 0.0438000 1.0000000
+1 0.4380000000E-01 0.1000000000E+01
NITROGEN
S 6
- 1 4173.5110000 0.0018348
- 2 627.4579000 0.0139950
- 3 142.9021000 0.0685870
- 4 40.2343300 0.2322410
- 5 12.8202100 0.4690700
- 6 4.3904370 0.3604550
+1 0.4173511460E+04 0.1834772160E-02
+2 0.6274579110E+03 0.1399462700E-01
+3 0.1429020930E+03 0.6858655181E-01
+4 0.4023432930E+02 0.2322408730E+00
+5 0.1282021290E+02 0.4690699481E+00
+6 0.4390437010E+01 0.3604551991E+00
S 3
- 1 11.6263580 -0.1149610
- 2 2.7162800 -0.1691180
- 3 0.7722180 1.1458520
+1 0.1162636186E+02 -0.1149611817E+00
+2 0.2716279807E+01 -0.1691174786E+00
+3 0.7722183966E+00 0.1145851947E+01
+S 1
+1 0.2120314975E+00 0.1000000000E+01
+S 1
+1 0.6390000000E-01 0.1000000000E+01
P 3
- 1 11.6263580 0.0675800
- 2 2.7162800 0.3239070
- 3 0.7722180 0.7408950
-S 1
- 1 0.2120313 1.0000000
+1 0.1162636186E+02 0.6757974388E-01
+2 0.2716279807E+01 0.3239072959E+00
+3 0.7722183966E+00 0.7408951398E+00
P 1
- 1 0.2120313 1.0000000
-S 1
- 1 0.0639000 1.0000000
+1 0.2120314975E+00 0.1000000000E+01
P 1
- 1 0.0639000 1.0000000
+1 0.6390000000E-01 0.1000000000E+01
OXYGEN
S 6
- 1 5484.6717000 0.0018311
- 2 825.2349500 0.0139501
- 3 188.0469600 0.0684451
- 4 52.9645000 0.2327143
- 5 16.8975700 0.4701930
- 6 5.7996353 0.3585209
+1 0.5484671660E+04 0.1831074430E-02
+2 0.8252349460E+03 0.1395017220E-01
+3 0.1880469580E+03 0.6844507810E-01
+4 0.5296450000E+02 0.2327143360E+00
+5 0.1689757040E+02 0.4701928980E+00
+6 0.5799635340E+01 0.3585208530E+00
S 3
- 1 15.5396160 -0.1107775
- 2 3.5999336 -0.1480263
- 3 1.0137618 1.1307670
+1 0.1553961625E+02 -0.1107775495E+00
+2 0.3599933586E+01 -0.1480262627E+00
+3 0.1013761750E+01 0.1130767015E+01
+S 1
+1 0.2700058226E+00 0.1000000000E+01
+S 1
+1 0.8450000000E-01 0.1000000000E+01
P 3
- 1 15.5396160 0.0708743
- 2 3.5999336 0.3397528
- 3 1.0137618 0.7271586
-S 1
- 1 0.2700058 1.0000000
+1 0.1553961625E+02 0.7087426823E-01
+2 0.3599933586E+01 0.3397528391E+00
+3 0.1013761750E+01 0.7271585773E+00
P 1
- 1 0.2700058 1.0000000
-S 1
- 1 0.0845000 1.0000000
+1 0.2700058226E+00 0.1000000000E+01
P 1
- 1 0.0845000 1.0000000
+1 0.8450000000E-01 0.1000000000E+01
FLUORINE
S 6
- 1 7001.7130900 0.0018196169
- 2 1051.3660900 0.0139160796
- 3 239.2856900 0.0684053245
- 4 67.3974453 0.233185760
- 5 21.5199573 0.471267439
- 6 7.40310130 0.356618546
+1 0.7001713090E+04 0.1819616901E-02
+2 0.1051366090E+04 0.1391607961E-01
+3 0.2392856900E+03 0.6840532453E-01
+4 0.6739744530E+02 0.2331857601E+00
+5 0.2151995730E+02 0.4712674392E+00
+6 0.7403101300E+01 0.3566185462E+00
S 3
- 1 20.8479528 -0.1085070
- 2 4.8083083 -0.1464517
- 3 1.3440699 1.1286886
+1 0.2084795280E+02 -0.1085069751E+00
+2 0.4808308340E+01 -0.1464516581E+00
+3 0.1344069860E+01 0.1128688581E+01
+S 1
+1 0.3581513930E+00 0.1000000000E+01
+S 1
+1 0.1076000000E+00 0.1000000000E+01
P 3
- 1 20.8479528 0.0716287
- 2 4.8083083 0.3459121
- 3 1.3440699 0.7224700
-S 1
- 1 0.3581514 1.0000000
+1 0.2084795280E+02 0.7162872424E-01
+2 0.4808308340E+01 0.3459121027E+00
+3 0.1344069860E+01 0.7224699564E+00
P 1
- 1 0.3581514 1.0000000
-S 1
- 1 0.1076000 1.0000000
+1 0.3581513930E+00 0.1000000000E+01
P 1
- 1 0.1076000 1.0000000
+1 0.1076000000E+00 0.1000000000E+01
NEON
S 6
- 1 8425.8515300 0.0018843481
- 2 1268.5194000 0.0143368994
- 3 289.6214140 0.0701096233
- 4 81.8590040 0.2373732660
- 5 26.2515079 0.4730071260
- 6 9.09472051 0.3484012410
+1 0.8425851530E+04 0.1884348050E-02
+2 0.1268519400E+04 0.1433689940E-01
+3 0.2896214140E+03 0.7010962331E-01
+4 0.8185900400E+02 0.2373732660E+00
+5 0.2625150790E+02 0.4730071261E+00
+6 0.9094720510E+01 0.3484012410E+00
S 3
- 1 26.5321310 -0.1071183
- 2 6.1017550 -0.1461638
- 3 1.6962715 1.1277735
+1 0.2653213100E+02 -0.1071182872E+00
+2 0.6101755010E+01 -0.1461638213E+00
+3 0.1696271530E+01 0.1127773503E+01
+S 1
+1 0.4458187000E+00 0.1000000000E+01
+S 1
+1 0.1300000000E+00 0.1000000000E+01
P 3
- 1 26.5321310 0.0719096
- 2 6.1017550 0.3495134
- 3 1.6962715 0.7199405
-S 1
- 1 0.4458187 1.0000000
+1 0.2653213100E+02 0.7190958851E-01
+2 0.6101755010E+01 0.3495133720E+00
+3 0.1696271530E+01 0.7199405121E+00
P 1
- 1 0.4458187 1.0000000
-S 1
- 1 0.1300000 1.0000000
+1 0.4458187000E+00 0.1000000000E+01
P 1
- 1 0.1300000 1.0000000
+1 0.1300000000E+00 0.1000000000E+01
SODIUM
S 6
- 1 9993.2000000 0.0019377
- 2 1499.8900000 0.0148070
- 3 341.9510000 0.0727060
- 4 94.6797000 0.2526290
- 5 29.7345000 0.4932420
- 6 10.0063000 0.3131690
+1 0.9993200000E+04 0.1937659277E-02
+2 0.1499890000E+04 0.1480699448E-01
+3 0.3419510000E+03 0.7270547288E-01
+4 0.9467960000E+02 0.2526289058E+00
+5 0.2973450000E+02 0.4932418160E+00
+6 0.1000630000E+02 0.3131688832E+00
S 6
- 1 150.9630000 -0.0035421
- 2 35.5878000 -0.0439590
- 3 11.1683000 -0.1097521
- 4 3.9020100 0.1873980
- 5 1.3817700 0.6466990
- 6 0.4663820 0.3060580
-P 6
- 1 150.9630000 0.0050017
- 2 35.5878000 0.0355110
- 3 11.1683000 0.1428250
- 4 3.9020100 0.3386200
- 5 1.3817700 0.4515790
- 6 0.4663820 0.2732710
+1 0.1509630000E+03 -0.3542083504E-02
+2 0.3558780000E+02 -0.4395884348E-01
+3 0.1116830000E+02 -0.1097521086E+00
+4 0.3902010000E+01 0.1873981854E+00
+5 0.1381770000E+01 0.6466996397E+00
+6 0.4663820000E+00 0.3060583027E+00
S 3
- 1 0.4979660 -0.2485030
- 2 0.0843530 -0.1317040
- 3 0.0666350 1.2335200
+1 0.4979660000E+00 -0.2485031593E+00
+2 0.8435290000E-01 -0.1317040844E+00
+3 0.6663500000E-01 0.1233520791E+01
+S 1
+1 0.2595440000E-01 0.1000000000E+01
+S 1
+1 0.7600000000E-02 0.1000000000E+01
+P 6
+1 0.1509630000E+03 0.5001659710E-02
+2 0.3558780000E+02 0.3551089794E-01
+3 0.1116830000E+02 0.1428249917E+00
+4 0.3902010000E+01 0.3386199803E+00
+5 0.1381770000E+01 0.4515789738E+00
+6 0.4663820000E+00 0.2732709841E+00
P 3
- 1 0.4979660 -0.0230230
- 2 0.0843530 0.9503590
- 3 0.0666350 0.0598580
-S 1
- 1 0.0259544 1.0000000
+1 0.4979660000E+00 -0.2302250043E-01
+2 0.8435290000E-01 0.9503590176E+00
+3 0.6663500000E-01 0.5985790111E-01
P 1
- 1 0.0259544 1.0000000
-S 1
- 1 0.0076000 1.0000000
+1 0.2595440000E-01 0.1000000000E+01
P 1
- 1 0.0076000 1.0000000
+1 0.7600000000E-02 0.1000000000E+01
MAGNESIUM
S 6
- 1 11722.8000000 0.0019778
- 2 1759.9300000 0.0151140
- 3 400.8460000 0.0739110
- 4 112.8070000 0.2491910
- 5 35.9997000 0.4879280
- 6 12.1828000 0.3196620
+1 0.1172280000E+05 0.1977829317E-02
+2 0.1759930000E+04 0.1511399478E-01
+3 0.4008460000E+03 0.7391077448E-01
+4 0.1128070000E+03 0.2491909140E+00
+5 0.3599970000E+02 0.4879278316E+00
+6 0.1218280000E+02 0.3196618896E+00
S 6
- 1 189.1800000 -0.0032372
- 2 45.2119000 -0.0410080
- 3 14.3563000 -0.1126000
- 4 5.1388600 0.1486330
- 5 1.9065200 0.6164970
- 6 0.7058870 0.3648290
-P 6
- 1 189.1800000 0.0049281
- 2 45.2119000 0.0349890
- 3 14.3563000 0.1407250
- 4 5.1388600 0.3336420
- 5 1.9065200 0.4449400
- 6 0.7058870 0.2692540
+1 0.1891800000E+03 -0.3237170471E-02
+2 0.4521190000E+02 -0.4100790597E-01
+3 0.1435630000E+02 -0.1126000164E+00
+4 0.5138860000E+01 0.1486330216E+00
+5 0.1906520000E+01 0.6164970898E+00
+6 0.7058870000E+00 0.3648290531E+00
S 3
- 1 0.9293400 -0.2122900
- 2 0.2690350 -0.1079850
- 3 0.1173790 1.1758400
+1 0.9293400000E+00 -0.2122908985E+00
+2 0.2690350000E+00 -0.1079854570E+00
+3 0.1173790000E+00 0.1175844977E+01
+S 1
+1 0.4210610000E-01 0.1000000000E+01
+S 1
+1 0.1460000000E-01 0.1000000000E+01
+P 6
+1 0.1891800000E+03 0.4928129921E-02
+2 0.4521190000E+02 0.3498879944E-01
+3 0.1435630000E+02 0.1407249977E+00
+4 0.5138860000E+01 0.3336419947E+00
+5 0.1906520000E+01 0.4449399929E+00
+6 0.7058870000E+00 0.2692539957E+00
P 3
- 1 0.9293400 -0.0224190
- 2 0.2690350 0.1922700
- 3 0.1173790 0.8461810
-S 1
- 1 0.0421061 1.0000000
+1 0.9293400000E+00 -0.2241918123E-01
+2 0.2690350000E+00 0.1922708390E+00
+3 0.1173790000E+00 0.8461802916E+00
P 1
- 1 0.0421061 1.0000000
-S 1
- 1 0.0146000 1.0000000
+1 0.4210610000E-01 0.1000000000E+01
P 1
- 1 0.0146000 1.0000000
+1 0.1460000000E-01 0.1000000000E+01
ALUMINUM
S 6
- 1 13983.1000000 0.00194267
- 2 2098.7500000 0.0148599
- 3 477.7050000 0.0728494
- 4 134.3600000 0.2468300
- 5 42.8709000 0.4872580
- 6 14.5189000 0.3234960
+1 0.1398310000E+05 0.1942669947E-02
+2 0.2098750000E+04 0.1485989959E-01
+3 0.4777050000E+03 0.7284939800E-01
+4 0.1343600000E+03 0.2468299932E+00
+5 0.4287090000E+02 0.4872579866E+00
+6 0.1451890000E+02 0.3234959911E+00
S 6
- 1 239.6680000 -0.0029262
- 2 57.4419000 -0.0374080
- 3 18.2859000 -0.1144870
- 4 6.5991400 0.1156350
- 5 2.4904900 0.6125950
- 6 0.9445400 0.3937990
-P 6
- 1 239.6680000 0.0046029
- 2 57.4419000 0.0331990
- 3 18.2859000 0.1362820
- 4 6.5991400 0.3304760
- 5 2.4904900 0.4491460
- 6 0.9445400 0.2657040
+1 0.2396680000E+03 -0.2926190028E-02
+2 0.5744190000E+02 -0.3740830036E-01
+3 0.1828590000E+02 -0.1144870011E+00
+4 0.6599140000E+01 0.1156350011E+00
+5 0.2490490000E+01 0.6125950058E+00
+6 0.9445450000E+00 0.3937990037E+00
S 3
- 1 1.2779000 -0.2276060
- 2 0.3975900 0.0014458
- 3 0.1600950 1.0927900
+1 0.1277900000E+01 -0.2276069245E+00
+2 0.3975900000E+00 0.1445835873E-02
+3 0.1600950000E+00 0.1092794439E+01
+S 1
+1 0.5565770000E-01 0.1000000000E+01
+S 1
+1 0.3180000000E-01 0.1000000000E+01
+P 6
+1 0.2396680000E+03 0.4602845582E-02
+2 0.5744190000E+02 0.3319896813E-01
+3 0.1828590000E+02 0.1362818692E+00
+4 0.6599140000E+01 0.3304756828E+00
+5 0.2490490000E+01 0.4491455689E+00
+6 0.9445450000E+00 0.2657037450E+00
P 3
- 1 1.2779000 -0.0175130
- 2 0.3975900 0.2445330
- 3 0.1600950 0.8049340
-S 1
- 1 0.0556577 1.0000000
+1 0.1277900000E+01 -0.1751260189E-01
+2 0.3975900000E+00 0.2445330264E+00
+3 0.1600950000E+00 0.8049340867E+00
P 1
- 1 0.0556577 1.0000000
-S 1
- 1 0.0318000 1.0000000
+1 0.5565770000E-01 0.1000000000E+01
P 1
- 1 0.0318000 1.0000000
+1 0.3180000000E-01 0.1000000000E+01
SILICON
S 6
- 1 16115.9000000 0.00195948
- 2 2425.5800000 0.01492880
- 3 553.8670000 0.07284780
- 4 156.3400000 0.24613000
- 5 50.0683000 0.48591400
- 6 17.0178000 0.32500200
+1 0.1611590000E+05 0.1959480216E-02
+2 0.2425580000E+04 0.1492880164E-01
+3 0.5538670000E+03 0.7284780801E-01
+4 0.1563400000E+03 0.2461300271E+00
+5 0.5006830000E+02 0.4859140535E+00
+6 0.1701780000E+02 0.3250020358E+00
S 6
- 1 292.7180000 -0.0027809
- 2 69.8731000 -0.0357146
- 3 22.3363000 -0.1149850
- 4 8.1503900 0.0935634
- 5 3.1345800 0.6030170
- 6 1.2254300 0.4189590
-P 6
- 1 292.7180000 0.0044383
- 2 69.8731000 0.0326679
- 3 22.3363000 0.1347210
- 4 8.1503900 0.3286780
- 5 3.1345800 0.4496400
- 6 1.2254300 0.2613720
+1 0.2927180000E+03 -0.2780941415E-02
+2 0.6987310000E+02 -0.3571461817E-01
+3 0.2233630000E+02 -0.1149850585E+00
+4 0.8150390000E+01 0.9356344760E-01
+5 0.3134580000E+01 0.6030173068E+00
+6 0.1225430000E+01 0.4189592131E+00
S 3
- 1 1.7273800 -0.2446300
- 2 0.5729220 0.0043157
- 3 0.2221920 1.0981800
+1 0.1727380000E+01 -0.2446310042E+00
+2 0.5729220000E+00 0.4315737717E-02
+3 0.2221920000E+00 0.1098184508E+01
+S 1
+1 0.7783690000E-01 0.1000000000E+01
+S 1
+1 0.3310000000E-01 0.1000000000E+01
+P 6
+1 0.2927180000E+03 0.4438264521E-02
+2 0.6987310000E+02 0.3266793328E-01
+3 0.2233630000E+02 0.1347211372E+00
+4 0.8150390000E+01 0.3286783348E+00
+5 0.3134580000E+01 0.4496404580E+00
+6 0.1225430000E+01 0.2613722662E+00
P 3
- 1 1.7273800 -0.0177951
- 2 0.5729220 0.2535390
- 3 0.2221920 0.8006690
-S 1
- 1 0.0778369 1.0000000
+1 0.1727380000E+01 -0.1779510605E-01
+2 0.5729220000E+00 0.2535390863E+00
+3 0.2221920000E+00 0.8006692724E+00
P 1
- 1 0.0778369 1.0000000
-S 1
- 1 0.0331000 1.0000000
+1 0.7783690000E-01 0.1000000000E+01
P 1
- 1 0.0331000 1.0000000
+1 0.3310000000E-01 0.1000000000E+01
PHOSPHORUS
S 6
- 1 19413.3000000 0.0018516
- 2 2909.4200000 0.0142062
- 3 661.3640000 0.0699995
- 4 185.7590000 0.2400790
- 5 59.1943000 0.4847620
- 6 20.0310000 0.3352000
+1 0.1941330000E+05 0.1851598923E-02
+2 0.2909420000E+04 0.1420619174E-01
+3 0.6613640000E+03 0.6999945928E-01
+4 0.1857590000E+03 0.2400788603E+00
+5 0.5919430000E+02 0.4847617180E+00
+6 0.2003100000E+02 0.3351998050E+00
S 6
- 1 339.4780000 -0.0027822
- 2 81.0101000 -0.0360499
- 3 25.8780000 -0.1166310
- 4 9.4522100 0.0968328
- 5 3.6656600 0.6144180
- 6 1.4674600 0.4037980
-P 6
- 1 339.4780000 0.0045646
- 2 81.0101000 0.0336936
- 3 25.8780000 0.1397550
- 4 9.4522100 0.3393620
- 5 3.6656600 0.4509210
- 6 1.4674600 0.2385860
+1 0.3394780000E+03 -0.2782170105E-02
+2 0.8101010000E+02 -0.3604990135E-01
+3 0.2587800000E+02 -0.1166310044E+00
+4 0.9452210000E+01 0.9683280364E-01
+5 0.3665660000E+01 0.6144180231E+00
+6 0.1467460000E+01 0.4037980152E+00
S 3
- 1 2.1562300 -0.2529230
- 2 0.7489970 0.0328517
- 3 0.2831450 1.0812500
+1 0.2156230000E+01 -0.2529241139E+00
+2 0.7489970000E+00 0.3285184468E-01
+3 0.2831450000E+00 0.1081254762E+01
+S 1
+1 0.9983170000E-01 0.1000000000E+01
+S 1
+1 0.3480000000E-01 0.1000000000E+01
+P 6
+1 0.3394780000E+03 0.4564616191E-02
+2 0.8101010000E+02 0.3369357188E-01
+3 0.2587800000E+02 0.1397548834E+00
+4 0.9452210000E+01 0.3393617168E+00
+5 0.3665660000E+01 0.4509206237E+00
+6 0.1467460000E+01 0.2385858009E+00
P 3
- 1 2.1562300 -0.0177653
- 2 0.7489970 0.2740580
- 3 0.2831450 0.7854210
-S 1
- 1 0.0998317 1.0000000
+1 0.2156230000E+01 -0.1776531273E-01
+2 0.7489970000E+00 0.2740581964E+00
+3 0.2831450000E+00 0.7854215630E+00
P 1
- 1 0.0998317 1.0000000
-S 1
- 1 0.0348000 1.0000000
+1 0.9983170000E-01 0.1000000000E+01
P 1
- 1 0.0348000 1.0000000
+1 0.3480000000E-01 0.1000000000E+01
SULFUR
S 6
- 1 21917.1000000 0.0018690
- 2 3301.4900000 0.0142300
- 3 754.1460000 0.0696960
- 4 212.7110000 0.2384870
- 5 67.9896000 0.4833070
- 6 23.0515000 0.3380740
+1 0.2191710000E+05 0.1869240849E-02
+2 0.3301490000E+04 0.1423030646E-01
+3 0.7541460000E+03 0.6969623166E-01
+4 0.2127110000E+03 0.2384871083E+00
+5 0.6798960000E+02 0.4833072195E+00
+6 0.2305150000E+02 0.3380741536E+00
S 6
- 1 423.7350000 -0.0023767
- 2 100.7100000 -0.0316930
- 3 32.1599000 -0.1133170
- 4 11.8079000 0.0560900
- 5 4.6311000 0.5922550
- 6 1.8702500 0.4550060
-P 6
- 1 423.7350000 0.0040610
- 2 100.7100000 0.0306810
- 3 32.1599000 0.1304520
- 4 11.8079000 0.3272050
- 5 4.6311000 0.4528510
- 6 1.8702500 0.2560420
+1 0.4237350000E+03 -0.2376770499E-02
+2 0.1007100000E+03 -0.3169300665E-01
+3 0.3215990000E+02 -0.1133170238E+00
+4 0.1180790000E+02 0.5609001177E-01
+5 0.4631100000E+01 0.5922551243E+00
+6 0.1870250000E+01 0.4550060955E+00
S 3
- 1 2.6158400 -0.2503740
- 2 0.9221670 0.0669570
- 3 0.3412870 1.0545100
+1 0.2615840000E+01 -0.2503731142E+00
+2 0.9221670000E+00 0.6695676310E-01
+3 0.3412870000E+00 0.1054506269E+01
+S 1
+1 0.1171670000E+00 0.1000000000E+01
+S 1
+1 0.4050000000E-01 0.1000000000E+01
+P 6
+1 0.4237350000E+03 0.4061009982E-02
+2 0.1007100000E+03 0.3068129986E-01
+3 0.3215990000E+02 0.1304519994E+00
+4 0.1180790000E+02 0.3272049985E+00
+5 0.4631100000E+01 0.4528509980E+00
+6 0.1870250000E+01 0.2560419989E+00
P 3
- 1 2.6158400 -0.0145110
- 2 0.9221670 0.3102630
- 3 0.3412870 0.7544830
-S 1
- 1 0.1171670 1.0000000
+1 0.2615840000E+01 -0.1451048955E-01
+2 0.9221670000E+00 0.3102627765E+00
+3 0.3412870000E+00 0.7544824565E+00
P 1
- 1 0.1171670 1.0000000
-S 1
- 1 0.0405000 1.0000000
+1 0.1171670000E+00 0.1000000000E+01
P 1
- 1 0.0405000 1.0000000
+1 0.4050000000E-01 0.1000000000E+01
CHLORINE
S 6
- 1 25180.1000000 0.0018330
- 2 3780.3500000 0.0140340
- 3 860.4740000 0.0690970
- 4 242.1450000 0.2374520
- 5 77.3349000 0.4830340
- 6 26.2470000 0.3398560
+1 0.2518010000E+05 0.1832959848E-02
+2 0.3780350000E+04 0.1403419883E-01
+3 0.8604740000E+03 0.6909739426E-01
+4 0.2421450000E+03 0.2374519803E+00
+5 0.7733490000E+02 0.4830339599E+00
+6 0.2624700000E+02 0.3398559718E+00
S 6
- 1 491.7650000 -0.0022974
- 2 116.9840000 -0.0307140
- 3 37.4153000 -0.1125280
- 4 13.7834000 0.0450160
- 5 5.4521500 0.5893530
- 6 2.2258800 0.4652060
-P 6
- 1 491.7650000 0.0039894
- 2 116.9840000 0.0303180
- 3 37.4153000 0.1298800
- 4 13.7834000 0.3279510
- 5 5.4521500 0.4535270
- 6 2.2258800 0.2521540
+1 0.4917650000E+03 -0.2297391417E-02
+2 0.1169840000E+03 -0.3071371894E-01
+3 0.3741530000E+02 -0.1125280694E+00
+4 0.1378340000E+02 0.4501632776E-01
+5 0.5452150000E+01 0.5893533634E+00
+6 0.2225880000E+01 0.4652062868E+00
S 3
- 1 3.1864900 -0.2518300
- 2 1.1442700 0.0615890
- 3 0.4203770 1.0601800
+1 0.3186490000E+01 -0.2518280280E+00
+2 0.1144270000E+01 0.6158925141E-01
+3 0.4203770000E+00 0.1060184328E+01
+S 1
+1 0.1426570000E+00 0.1000000000E+01
+S 1
+1 0.4830000000E-01 0.1000000000E+01
+P 6
+1 0.4917650000E+03 0.3989400879E-02
+2 0.1169840000E+03 0.3031770668E-01
+3 0.3741530000E+02 0.1298800286E+00
+4 0.1378340000E+02 0.3279510723E+00
+5 0.5452150000E+01 0.4535271000E+00
+6 0.2225880000E+01 0.2521540556E+00
P 3
- 1 3.1864900 -0.0142990
- 2 1.1442700 0.3235720
- 3 0.4203770 0.7435070
-S 1
- 1 0.1426570 1.0000000
+1 0.3186490000E+01 -0.1429931472E-01
+2 0.1144270000E+01 0.3235723331E+00
+3 0.4203770000E+00 0.7435077653E+00
P 1
- 1 0.1426570 1.0000000
-S 1
- 1 0.0483000 1.0000000
+1 0.1426570000E+00 0.1000000000E+01
P 1
- 1 0.0483000 1.0000000
+1 0.4830000000E-01 0.1000000000E+01
ARGON
S 6
- 1 28348.3000000 0.00182526
- 2 4257.6200000 0.01396860
- 3 969.8570000 0.06870730
- 4 273.2630000 0.23620400
- 5 87.3695000 0.48221400
- 6 29.6867000 0.34204300
+1 0.2834830000E+05 0.1825260192E-02
+2 0.4257620000E+04 0.1396860147E-01
+3 0.9698570000E+03 0.6870730723E-01
+4 0.2732630000E+03 0.2362040249E+00
+5 0.8736950000E+02 0.4822140508E+00
+6 0.2968670000E+02 0.3420430360E+00
S 6
- 1 575.8910000 -0.0021597
- 2 136.8160000 -0.0290775
- 3 43.8098000 -0.1108270
- 4 16.2094000 0.0276999
- 5 6.4608400 0.5776130
- 6 2.6511400 0.4886880
-P 6
- 1 575.8910000 0.0038066
- 2 136.8160000 0.0292305
- 3 43.8098000 0.1264670
- 4 16.2094000 0.3235100
- 5 6.4608400 0.4548960
- 6 2.6511400 0.2566300
+1 0.5758910000E+03 -0.2159720895E-02
+2 0.1368160000E+03 -0.2907751206E-01
+3 0.4380980000E+02 -0.1108270460E+00
+4 0.1620940000E+02 0.2769991148E-01
+5 0.6460840000E+01 0.5776132395E+00
+6 0.2651140000E+01 0.4886882026E+00
S 3
- 1 3.8602800 -0.2555920
- 2 1.4137300 0.0378066
- 3 0.5166460 1.0805600
+1 0.3860280000E+01 -0.2555929604E+00
+2 0.1413730000E+01 0.3780674206E-01
+3 0.5166460000E+00 0.1080564060E+01
+S 1
+1 0.1738880000E+00 0.1000000000E+01
+S 1
+1 0.6000000000E-01 0.1000000000E+01
+P 6
+1 0.5758910000E+03 0.3806649842E-02
+2 0.1368160000E+03 0.2923049879E-01
+3 0.4380980000E+02 0.1264669948E+00
+4 0.1620940000E+02 0.3235099866E+00
+5 0.6460840000E+01 0.4548959811E+00
+6 0.2651140000E+01 0.2566299894E+00
P 3
- 1 3.8602800 -0.0159197
- 2 1.4137300 0.3246460
- 3 0.5166460 0.7439900
-S 1
- 1 0.1738880 1.0000000
+1 0.3860280000E+01 -0.1591969040E-01
+2 0.1413730000E+01 0.3246458042E+00
+3 0.5166460000E+00 0.7439895512E+00
P 1
- 1 0.1738880 1.0000000
-S 1
- 1 0.0600000 1.0000000
+1 0.1738880000E+00 0.1000000000E+01
P 1
- 1 0.0600000 1.0000000
-
-POTASSIUM
-S 6
- 1 31594.4200000 1.828010E-03
- 2 4744.3300000 1.399403E-02
- 3 1080.4190000 6.887129E-02
- 4 304.2338000 2.369760E-01
- 5 97.2458600 4.829040E-01
- 6 33.0249500 3.404795E-01
-S 6
- 1 622.7625000 -0.0025030
- 2 147.8839000 -0.0331555
- 3 47.3273500 -0.1226387
- 4 17.5149500 0.0535364
- 5 6.9227220 0.6193860
- 6 2.7682770 0.4345878
-P 6
- 1 622.7625000 0.0040946
- 2 147.8839000 0.0314520
- 3 47.3273500 0.1351558
- 4 17.5149500 0.3390500
- 5 6.9227220 0.4629455
- 6 2.7682770 0.2242638
-S 6
- 1 11.8480200 0.0127769
- 2 4.0792110 0.2098767
- 3 1.7634810 -0.0030953
- 4 0.7889270 -0.5593884
- 5 0.3503870 -0.5134760
- 6 0.1463440 -0.0659803
-P 6
- 1 11.8480200 -0.0122138
- 2 4.0792110 -0.0069005
- 3 1.7634810 0.2007466
- 4 0.7889270 0.4281332
- 5 0.3503870 0.3970156
- 6 0.1463440 0.1104718
-S 3
- 1 0.7168010 -0.0523777
- 2 0.2337410 -0.2798503
- 3 0.0386750 1.1415470
-P 3
- 1 0.7168010 0.0316430
- 2 0.2337410 -0.0404616
- 3 0.0386750 1.0120290
-S 1
- 1 0.0165210 1.0000000
-P 1
- 1 0.0165210 1.0000000
-S 1
- 1 0.0047000 1.0000000
-P 1
- 1 0.0047000 1.0000000
-
-CALCIUM
-S 6
- 1 35264.8600000 1.813501E-03
- 2 5295.5030000 1.388493E-02
- 3 1206.0200000 6.836162E-02
- 4 339.6839000 2.356188E-01
- 5 108.6264000 4.820639E-01
- 6 36.9210300 3.429819E-01
-S 6
- 1 706.3096000 0.0024482
- 2 167.8187000 0.0324150
- 3 53.8255800 0.1226219
- 4 20.0163800 -0.0431696
- 5 7.9702790 -0.6126995
- 6 3.2120590 -0.4487540
-P 6
- 1 706.3096000 0.0040204
- 2 167.8187000 0.0310060
- 3 53.8255800 0.1337279
- 4 20.0163800 0.3367983
- 5 7.9702790 0.4631281
- 6 3.2120590 0.2257532
-S 6
- 1 14.1951800 0.0108450
- 2 4.8808280 0.2088333
- 3 2.1603900 0.0315034
- 4 0.9878990 -0.5526518
- 5 0.4495170 -0.5437997
- 6 0.1873870 -0.0666934
-P 6
- 1 14.1951800 -0.0128962
- 2 4.8808280 -0.0102520
- 3 2.1603900 0.1959781
- 4 0.9878990 0.4357933
- 5 0.4495170 0.3996452
- 6 0.1873870 0.0971364
-S 3
- 1 1.0322710 -0.0443972
- 2 0.3811710 -0.3284563
- 3 0.0651310 1.1630100
-P 3
- 1 1.0322710 -0.4298621
- 2 0.3811710 0.0069358
- 3 0.0651310 0.9705933
-S 1
- 1 0.0260100 1.0000000
-P 1
- 1 0.0260100 1.0000000
-S 1
- 1 0.0071000 1.0000000
-P 1
- 1 0.0071000 1.0000000
-
-
+1 0.6000000000E-01 0.1000000000E+01
+$END
\ No newline at end of file
diff --git a/data/basis/6-31++g_star b/data/basis/6-31++g_star
index 663f7af8..b5fc5e74 100644
--- a/data/basis/6-31++g_star
+++ b/data/basis/6-31++g_star
@@ -1,655 +1,579 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-31++G*
+! Description: 6-31G + diffuse functions on all atoms, polarization on
+! heavy atoms
+! Role: orbital
+! Version: 1 (Data from Gaussian 09/GAMESS)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
+S 3
+1 0.1873113696E+02 0.3349460434E-01
+2 0.2825394365E+01 0.2347269535E+00
+3 0.6401216923E+00 0.8137573261E+00
+S 1
+1 0.1612777588E+00 1.0000000
+S 1
+1 0.3600000000E-01 0.1000000000E+01
+
+HELIUM
+S 3
+1 0.3842163400E+02 0.4013973935E-01
+2 0.5778030000E+01 0.2612460970E+00
+3 0.1241774000E+01 0.7931846246E+00
+S 1
+1 0.2979640000E+00 1.0000000
+S 1
+1 0.8600000000E-01 0.1000000000E+01
+
LITHIUM
S 6
- 1 642.4189200 0.0021426
- 2 96.7985150 0.0162089
- 3 22.0911210 0.0773156
- 4 6.2010703 0.2457860
- 5 1.9351177 0.4701890
- 6 0.6367358 0.3454708
+1 0.6424189150E+03 0.2142607810E-02
+2 0.9679851530E+02 0.1620887150E-01
+3 0.2209112120E+02 0.7731557250E-01
+4 0.6201070250E+01 0.2457860520E+00
+5 0.1935117680E+01 0.4701890040E+00
+6 0.6367357890E+00 0.3454708450E+00
S 3
- 1 2.3249184 -0.0350917
- 2 0.6324306 -0.1912328
- 3 0.0790534 1.0839878
+1 0.2324918408E+01 -0.3509174574E-01
+2 0.6324303556E+00 -0.1912328431E+00
+3 0.7905343475E-01 0.1083987795E+01
+S 1
+1 0.3596197175E-01 0.1000000000E+01
+S 1
+1 0.7400000000E-02 0.1000000000E+01
P 3
- 1 2.3249184 0.0089415
- 2 0.6324306 0.1410095
- 3 0.0790534 0.9453637
-S 1
- 1 0.0359620 1.0000000
+1 0.2324918408E+01 0.8941508043E-02
+2 0.6324303556E+00 0.1410094640E+00
+3 0.7905343475E-01 0.9453636953E+00
P 1
- 1 0.0359620 1.0000000
-S 1
- 1 0.0074000 1.0000000
+1 0.3596197175E-01 0.1000000000E+01
P 1
- 1 0.0074000 1.0000000
+1 0.7400000000E-02 0.1000000000E+01
D 1
- 1 0.2000000 1.0000000
+1 0.2000000000E+00 1.0000000
BERYLLIUM
S 6
- 1 1264.5857000 0.0019448
- 2 189.9368100 0.0148351
- 3 43.1590890 0.0720906
- 4 12.0986630 0.2371542
- 5 3.8063232 0.4691987
- 6 1.2728903 0.3565202
+1 0.1264585690E+04 0.1944757590E-02
+2 0.1899368060E+03 0.1483505200E-01
+3 0.4315908900E+02 0.7209054629E-01
+4 0.1209866270E+02 0.2371541500E+00
+5 0.3806323220E+01 0.4691986519E+00
+6 0.1272890300E+01 0.3565202279E+00
S 3
- 1 3.1964631 -0.1126487
- 2 0.7478133 -0.2295064
- 3 0.2199663 1.1869167
+1 0.3196463098E+01 -0.1126487285E+00
+2 0.7478133038E+00 -0.2295064079E+00
+3 0.2199663302E+00 0.1186916764E+01
+S 1
+1 0.8230990070E-01 0.1000000000E+01
+S 1
+1 0.2070000000E-01 0.1000000000E+01
P 3
- 1 3.1964631 0.0559802
- 2 0.7478133 0.2615506
- 3 0.2199663 0.7939723
-S 1
- 1 0.0823099 1.0000000
+1 0.3196463098E+01 0.5598019980E-01
+2 0.7478133038E+00 0.2615506110E+00
+3 0.2199663302E+00 0.7939723389E+00
P 1
- 1 0.0823099 1.0000000
-S 1
- 1 0.0207000 1.0000000
+1 0.8230990070E-01 0.1000000000E+01
P 1
- 1 0.0207000 1.0000000
+1 0.2070000000E-01 0.1000000000E+01
D 1
- 1 0.4000000 1.0000000
+1 0.4000000000E+00 1.0000000
BORON
S 6
- 1 2068.8823000 0.0018663
- 2 310.6495700 0.0142515
- 3 70.6830330 0.0695516
- 4 19.8610800 0.2325729
- 5 6.2993048 0.4670787
- 6 2.1270270 0.3634314
+1 0.2068882250E+04 0.1866274590E-02
+2 0.3106495700E+03 0.1425148170E-01
+3 0.7068303300E+02 0.6955161850E-01
+4 0.1986108030E+02 0.2325729330E+00
+5 0.6299304840E+01 0.4670787120E+00
+6 0.2127026970E+01 0.3634314400E+00
S 3
- 1 4.7279710 -0.1303938
- 2 1.1903377 -0.1307889
- 3 0.3594117 1.1309444
+1 0.4727971071E+01 -0.1303937974E+00
+2 0.1190337736E+01 -0.1307889514E+00
+3 0.3594116829E+00 0.1130944484E+01
+S 1
+1 0.1267512469E+00 0.1000000000E+01
+S 1
+1 0.3150000000E-01 0.1000000000E+01
P 3
- 1 4.7279710 0.0745976
- 2 1.1903377 0.3078467
- 3 0.3594117 0.7434568
-S 1
- 1 0.1267512 1.0000000
+1 0.4727971071E+01 0.7459757992E-01
+2 0.1190337736E+01 0.3078466771E+00
+3 0.3594116829E+00 0.7434568342E+00
P 1
- 1 0.1267512 1.0000000
-S 1
- 1 0.0315000 1.0000000
+1 0.1267512469E+00 0.1000000000E+01
P 1
- 1 0.0315000 1.0000000
+1 0.3150000000E-01 0.1000000000E+01
D 1
- 1 0.6000000 1.0000000
+1 0.6000000000E+00 1.0000000
CARBON
S 6
- 1 3047.5249000 0.0018347
- 2 457.3695100 0.0140373
- 3 103.9486900 0.0688426
- 4 29.2101550 0.2321844
- 5 9.2866630 0.4679413
- 6 3.1639270 0.3623120
+1 0.3047524880E+04 0.1834737132E-02
+2 0.4573695180E+03 0.1403732281E-01
+3 0.1039486850E+03 0.6884262226E-01
+4 0.2921015530E+02 0.2321844432E+00
+5 0.9286662960E+01 0.4679413484E+00
+6 0.3163926960E+01 0.3623119853E+00
S 3
- 1 7.8682724 -0.1193324
- 2 1.8812885 -0.1608542
- 3 0.5442493 1.1434564
+1 0.7868272350E+01 -0.1193324198E+00
+2 0.1881288540E+01 -0.1608541517E+00
+3 0.5442492580E+00 0.1143456438E+01
+S 1
+1 0.1687144782E+00 0.1000000000E+01
+S 1
+1 0.4380000000E-01 0.1000000000E+01
P 3
- 1 7.8682724 0.0689991
- 2 1.8812885 0.3164240
- 3 0.5442493 0.7443083
-S 1
- 1 0.1687144 1.0000000
+1 0.7868272350E+01 0.6899906659E-01
+2 0.1881288540E+01 0.3164239610E+00
+3 0.5442492580E+00 0.7443082909E+00
P 1
- 1 0.1687144 1.0000000
-S 1
- 1 0.0438000 1.0000000
+1 0.1687144782E+00 0.1000000000E+01
P 1
- 1 0.0438000 1.0000000
+1 0.4380000000E-01 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
NITROGEN
S 6
- 1 4173.5110000 0.0018348
- 2 627.4579000 0.0139950
- 3 142.9021000 0.0685870
- 4 40.2343300 0.2322410
- 5 12.8202100 0.4690700
- 6 4.3904370 0.3604550
+1 0.4173511460E+04 0.1834772160E-02
+2 0.6274579110E+03 0.1399462700E-01
+3 0.1429020930E+03 0.6858655181E-01
+4 0.4023432930E+02 0.2322408730E+00
+5 0.1282021290E+02 0.4690699481E+00
+6 0.4390437010E+01 0.3604551991E+00
S 3
- 1 11.6263580 -0.1149610
- 2 2.7162800 -0.1691180
- 3 0.7722180 1.1458520
+1 0.1162636186E+02 -0.1149611817E+00
+2 0.2716279807E+01 -0.1691174786E+00
+3 0.7722183966E+00 0.1145851947E+01
+S 1
+1 0.2120314975E+00 0.1000000000E+01
+S 1
+1 0.6390000000E-01 0.1000000000E+01
P 3
- 1 11.6263580 0.0675800
- 2 2.7162800 0.3239070
- 3 0.7722180 0.7408950
-S 1
- 1 0.2120313 1.0000000
+1 0.1162636186E+02 0.6757974388E-01
+2 0.2716279807E+01 0.3239072959E+00
+3 0.7722183966E+00 0.7408951398E+00
P 1
- 1 0.2120313 1.0000000
-S 1
- 1 0.0639000 1.0000000
+1 0.2120314975E+00 0.1000000000E+01
P 1
- 1 0.0639000 1.0000000
+1 0.6390000000E-01 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
OXYGEN
S 6
- 1 5484.6717000 0.0018311
- 2 825.2349500 0.0139501
- 3 188.0469600 0.0684451
- 4 52.9645000 0.2327143
- 5 16.8975700 0.4701930
- 6 5.7996353 0.3585209
+1 0.5484671660E+04 0.1831074430E-02
+2 0.8252349460E+03 0.1395017220E-01
+3 0.1880469580E+03 0.6844507810E-01
+4 0.5296450000E+02 0.2327143360E+00
+5 0.1689757040E+02 0.4701928980E+00
+6 0.5799635340E+01 0.3585208530E+00
S 3
- 1 15.5396160 -0.1107775
- 2 3.5999336 -0.1480263
- 3 1.0137618 1.1307670
+1 0.1553961625E+02 -0.1107775495E+00
+2 0.3599933586E+01 -0.1480262627E+00
+3 0.1013761750E+01 0.1130767015E+01
+S 1
+1 0.2700058226E+00 0.1000000000E+01
+S 1
+1 0.8450000000E-01 0.1000000000E+01
P 3
- 1 15.5396160 0.0708743
- 2 3.5999336 0.3397528
- 3 1.0137618 0.7271586
-S 1
- 1 0.2700058 1.0000000
+1 0.1553961625E+02 0.7087426823E-01
+2 0.3599933586E+01 0.3397528391E+00
+3 0.1013761750E+01 0.7271585773E+00
P 1
- 1 0.2700058 1.0000000
-S 1
- 1 0.0845000 1.0000000
+1 0.2700058226E+00 0.1000000000E+01
P 1
- 1 0.0845000 1.0000000
+1 0.8450000000E-01 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
FLUORINE
S 6
- 1 7001.7130900 0.0018196169
- 2 1051.3660900 0.0139160796
- 3 239.2856900 0.0684053245
- 4 67.3974453 0.233185760
- 5 21.5199573 0.471267439
- 6 7.40310130 0.356618546
+1 0.7001713090E+04 0.1819616901E-02
+2 0.1051366090E+04 0.1391607961E-01
+3 0.2392856900E+03 0.6840532453E-01
+4 0.6739744530E+02 0.2331857601E+00
+5 0.2151995730E+02 0.4712674392E+00
+6 0.7403101300E+01 0.3566185462E+00
S 3
- 1 20.8479528 -0.1085070
- 2 4.8083083 -0.1464517
- 3 1.3440699 1.1286886
+1 0.2084795280E+02 -0.1085069751E+00
+2 0.4808308340E+01 -0.1464516581E+00
+3 0.1344069860E+01 0.1128688581E+01
+S 1
+1 0.3581513930E+00 0.1000000000E+01
+S 1
+1 0.1076000000E+00 0.1000000000E+01
P 3
- 1 20.8479528 0.0716287
- 2 4.8083083 0.3459121
- 3 1.3440699 0.7224700
-S 1
- 1 0.3581514 1.0000000
+1 0.2084795280E+02 0.7162872424E-01
+2 0.4808308340E+01 0.3459121027E+00
+3 0.1344069860E+01 0.7224699564E+00
P 1
- 1 0.3581514 1.0000000
-S 1
- 1 0.1076000 1.0000000
+1 0.3581513930E+00 0.1000000000E+01
P 1
- 1 0.1076000 1.0000000
+1 0.1076000000E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
NEON
S 6
- 1 8425.8515300 0.0018843481
- 2 1268.5194000 0.0143368994
- 3 289.6214140 0.0701096233
- 4 81.8590040 0.2373732660
- 5 26.2515079 0.4730071260
- 6 9.09472051 0.3484012410
+1 0.8425851530E+04 0.1884348050E-02
+2 0.1268519400E+04 0.1433689940E-01
+3 0.2896214140E+03 0.7010962331E-01
+4 0.8185900400E+02 0.2373732660E+00
+5 0.2625150790E+02 0.4730071261E+00
+6 0.9094720510E+01 0.3484012410E+00
S 3
- 1 26.5321310 -0.1071183
- 2 6.1017550 -0.1461638
- 3 1.6962715 1.1277735
+1 0.2653213100E+02 -0.1071182872E+00
+2 0.6101755010E+01 -0.1461638213E+00
+3 0.1696271530E+01 0.1127773503E+01
+S 1
+1 0.4458187000E+00 0.1000000000E+01
+S 1
+1 0.1300000000E+00 0.1000000000E+01
P 3
- 1 26.5321310 0.0719096
- 2 6.1017550 0.3495134
- 3 1.6962715 0.7199405
-S 1
- 1 0.4458187 1.0000000
+1 0.2653213100E+02 0.7190958851E-01
+2 0.6101755010E+01 0.3495133720E+00
+3 0.1696271530E+01 0.7199405121E+00
P 1
- 1 0.4458187 1.0000000
-S 1
- 1 0.1300000 1.0000000
+1 0.4458187000E+00 0.1000000000E+01
P 1
- 1 0.1300000 1.0000000
+1 0.1300000000E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
SODIUM
S 6
- 1 9993.2000000 0.0019377
- 2 1499.8900000 0.0148070
- 3 341.9510000 0.0727060
- 4 94.6797000 0.2526290
- 5 29.7345000 0.4932420
- 6 10.0063000 0.3131690
+1 0.9993200000E+04 0.1937659277E-02
+2 0.1499890000E+04 0.1480699448E-01
+3 0.3419510000E+03 0.7270547288E-01
+4 0.9467960000E+02 0.2526289058E+00
+5 0.2973450000E+02 0.4932418160E+00
+6 0.1000630000E+02 0.3131688832E+00
S 6
- 1 150.9630000 -0.0035421
- 2 35.5878000 -0.0439590
- 3 11.1683000 -0.1097521
- 4 3.9020100 0.1873980
- 5 1.3817700 0.6466990
- 6 0.4663820 0.3060580
-P 6
- 1 150.9630000 0.0050017
- 2 35.5878000 0.0355110
- 3 11.1683000 0.1428250
- 4 3.9020100 0.3386200
- 5 1.3817700 0.4515790
- 6 0.4663820 0.2732710
+1 0.1509630000E+03 -0.3542083504E-02
+2 0.3558780000E+02 -0.4395884348E-01
+3 0.1116830000E+02 -0.1097521086E+00
+4 0.3902010000E+01 0.1873981854E+00
+5 0.1381770000E+01 0.6466996397E+00
+6 0.4663820000E+00 0.3060583027E+00
S 3
- 1 0.4979660 -0.2485030
- 2 0.0843530 -0.1317040
- 3 0.0666350 1.2335200
+1 0.4979660000E+00 -0.2485031593E+00
+2 0.8435290000E-01 -0.1317040844E+00
+3 0.6663500000E-01 0.1233520791E+01
+S 1
+1 0.2595440000E-01 0.1000000000E+01
+S 1
+1 0.7600000000E-02 0.1000000000E+01
+P 6
+1 0.1509630000E+03 0.5001659710E-02
+2 0.3558780000E+02 0.3551089794E-01
+3 0.1116830000E+02 0.1428249917E+00
+4 0.3902010000E+01 0.3386199803E+00
+5 0.1381770000E+01 0.4515789738E+00
+6 0.4663820000E+00 0.2732709841E+00
P 3
- 1 0.4979660 -0.0230230
- 2 0.0843530 0.9503590
- 3 0.0666350 0.0598580
-S 1
- 1 0.0259544 1.0000000
+1 0.4979660000E+00 -0.2302250043E-01
+2 0.8435290000E-01 0.9503590176E+00
+3 0.6663500000E-01 0.5985790111E-01
P 1
- 1 0.0259544 1.0000000
-S 1
- 1 0.0076000 1.0000000
+1 0.2595440000E-01 0.1000000000E+01
P 1
- 1 0.0076000 1.0000000
+1 0.7600000000E-02 0.1000000000E+01
D 1
- 1 0.1750000 1.0000000
+1 0.1750000000E+00 1.0000000
MAGNESIUM
S 6
- 1 11722.8000000 0.0019778
- 2 1759.9300000 0.0151140
- 3 400.8460000 0.0739110
- 4 112.8070000 0.2491910
- 5 35.9997000 0.4879280
- 6 12.1828000 0.3196620
+1 0.1172280000E+05 0.1977829317E-02
+2 0.1759930000E+04 0.1511399478E-01
+3 0.4008460000E+03 0.7391077448E-01
+4 0.1128070000E+03 0.2491909140E+00
+5 0.3599970000E+02 0.4879278316E+00
+6 0.1218280000E+02 0.3196618896E+00
S 6
- 1 189.1800000 -0.0032372
- 2 45.2119000 -0.0410080
- 3 14.3563000 -0.1126000
- 4 5.1388600 0.1486330
- 5 1.9065200 0.6164970
- 6 0.7058870 0.3648290
-P 6
- 1 189.1800000 0.0049281
- 2 45.2119000 0.0349890
- 3 14.3563000 0.1407250
- 4 5.1388600 0.3336420
- 5 1.9065200 0.4449400
- 6 0.7058870 0.2692540
+1 0.1891800000E+03 -0.3237170471E-02
+2 0.4521190000E+02 -0.4100790597E-01
+3 0.1435630000E+02 -0.1126000164E+00
+4 0.5138860000E+01 0.1486330216E+00
+5 0.1906520000E+01 0.6164970898E+00
+6 0.7058870000E+00 0.3648290531E+00
S 3
- 1 0.9293400 -0.2122900
- 2 0.2690350 -0.1079850
- 3 0.1173790 1.1758400
+1 0.9293400000E+00 -0.2122908985E+00
+2 0.2690350000E+00 -0.1079854570E+00
+3 0.1173790000E+00 0.1175844977E+01
+S 1
+1 0.4210610000E-01 0.1000000000E+01
+S 1
+1 0.1460000000E-01 0.1000000000E+01
+P 6
+1 0.1891800000E+03 0.4928129921E-02
+2 0.4521190000E+02 0.3498879944E-01
+3 0.1435630000E+02 0.1407249977E+00
+4 0.5138860000E+01 0.3336419947E+00
+5 0.1906520000E+01 0.4449399929E+00
+6 0.7058870000E+00 0.2692539957E+00
P 3
- 1 0.9293400 -0.0224190
- 2 0.2690350 0.1922700
- 3 0.1173790 0.8461810
-S 1
- 1 0.0421061 1.0000000
+1 0.9293400000E+00 -0.2241918123E-01
+2 0.2690350000E+00 0.1922708390E+00
+3 0.1173790000E+00 0.8461802916E+00
P 1
- 1 0.0421061 1.0000000
-S 1
- 1 0.0146000 1.0000000
+1 0.4210610000E-01 0.1000000000E+01
P 1
- 1 0.0146000 1.0000000
+1 0.1460000000E-01 0.1000000000E+01
D 1
- 1 0.1750000 1.0000000
+1 0.1750000000E+00 1.0000000
ALUMINUM
S 6
- 1 13983.1000000 0.00194267
- 2 2098.7500000 0.0148599
- 3 477.7050000 0.0728494
- 4 134.3600000 0.2468300
- 5 42.8709000 0.4872580
- 6 14.5189000 0.3234960
+1 0.1398310000E+05 0.1942669947E-02
+2 0.2098750000E+04 0.1485989959E-01
+3 0.4777050000E+03 0.7284939800E-01
+4 0.1343600000E+03 0.2468299932E+00
+5 0.4287090000E+02 0.4872579866E+00
+6 0.1451890000E+02 0.3234959911E+00
S 6
- 1 239.6680000 -0.0029262
- 2 57.4419000 -0.0374080
- 3 18.2859000 -0.1144870
- 4 6.5991400 0.1156350
- 5 2.4904900 0.6125950
- 6 0.9445400 0.3937990
-P 6
- 1 239.6680000 0.0046029
- 2 57.4419000 0.0331990
- 3 18.2859000 0.1362820
- 4 6.5991400 0.3304760
- 5 2.4904900 0.4491460
- 6 0.9445400 0.2657040
+1 0.2396680000E+03 -0.2926190028E-02
+2 0.5744190000E+02 -0.3740830036E-01
+3 0.1828590000E+02 -0.1144870011E+00
+4 0.6599140000E+01 0.1156350011E+00
+5 0.2490490000E+01 0.6125950058E+00
+6 0.9445450000E+00 0.3937990037E+00
S 3
- 1 1.2779000 -0.2276060
- 2 0.3975900 0.0014458
- 3 0.1600950 1.0927900
+1 0.1277900000E+01 -0.2276069245E+00
+2 0.3975900000E+00 0.1445835873E-02
+3 0.1600950000E+00 0.1092794439E+01
+S 1
+1 0.5565770000E-01 0.1000000000E+01
+S 1
+1 0.3180000000E-01 0.1000000000E+01
+P 6
+1 0.2396680000E+03 0.4602845582E-02
+2 0.5744190000E+02 0.3319896813E-01
+3 0.1828590000E+02 0.1362818692E+00
+4 0.6599140000E+01 0.3304756828E+00
+5 0.2490490000E+01 0.4491455689E+00
+6 0.9445450000E+00 0.2657037450E+00
P 3
- 1 1.2779000 -0.0175130
- 2 0.3975900 0.2445330
- 3 0.1600950 0.8049340
-S 1
- 1 0.0556577 1.0000000
+1 0.1277900000E+01 -0.1751260189E-01
+2 0.3975900000E+00 0.2445330264E+00
+3 0.1600950000E+00 0.8049340867E+00
P 1
- 1 0.0556577 1.0000000
-S 1
- 1 0.0318000 1.0000000
+1 0.5565770000E-01 0.1000000000E+01
P 1
- 1 0.0318000 1.0000000
+1 0.3180000000E-01 0.1000000000E+01
D 1
- 1 0.3250000 1.0000000
+1 0.3250000000E+00 1.0000000
SILICON
S 6
- 1 16115.9000000 0.00195948
- 2 2425.5800000 0.01492880
- 3 553.8670000 0.07284780
- 4 156.3400000 0.24613000
- 5 50.0683000 0.48591400
- 6 17.0178000 0.32500200
+1 0.1611590000E+05 0.1959480216E-02
+2 0.2425580000E+04 0.1492880164E-01
+3 0.5538670000E+03 0.7284780801E-01
+4 0.1563400000E+03 0.2461300271E+00
+5 0.5006830000E+02 0.4859140535E+00
+6 0.1701780000E+02 0.3250020358E+00
S 6
- 1 292.7180000 -0.0027809
- 2 69.8731000 -0.0357146
- 3 22.3363000 -0.1149850
- 4 8.1503900 0.0935634
- 5 3.1345800 0.6030170
- 6 1.2254300 0.4189590
-P 6
- 1 292.7180000 0.0044383
- 2 69.8731000 0.0326679
- 3 22.3363000 0.1347210
- 4 8.1503900 0.3286780
- 5 3.1345800 0.4496400
- 6 1.2254300 0.2613720
+1 0.2927180000E+03 -0.2780941415E-02
+2 0.6987310000E+02 -0.3571461817E-01
+3 0.2233630000E+02 -0.1149850585E+00
+4 0.8150390000E+01 0.9356344760E-01
+5 0.3134580000E+01 0.6030173068E+00
+6 0.1225430000E+01 0.4189592131E+00
S 3
- 1 1.7273800 -0.2446300
- 2 0.5729220 0.0043157
- 3 0.2221920 1.0981800
+1 0.1727380000E+01 -0.2446310042E+00
+2 0.5729220000E+00 0.4315737717E-02
+3 0.2221920000E+00 0.1098184508E+01
+S 1
+1 0.7783690000E-01 0.1000000000E+01
+S 1
+1 0.3310000000E-01 0.1000000000E+01
+P 6
+1 0.2927180000E+03 0.4438264521E-02
+2 0.6987310000E+02 0.3266793328E-01
+3 0.2233630000E+02 0.1347211372E+00
+4 0.8150390000E+01 0.3286783348E+00
+5 0.3134580000E+01 0.4496404580E+00
+6 0.1225430000E+01 0.2613722662E+00
P 3
- 1 1.7273800 -0.0177951
- 2 0.5729220 0.2535390
- 3 0.2221920 0.8006690
-S 1
- 1 0.0778369 1.0000000
+1 0.1727380000E+01 -0.1779510605E-01
+2 0.5729220000E+00 0.2535390863E+00
+3 0.2221920000E+00 0.8006692724E+00
P 1
- 1 0.0778369 1.0000000
-S 1
- 1 0.0331000 1.0000000
+1 0.7783690000E-01 0.1000000000E+01
P 1
- 1 0.0331000 1.0000000
+1 0.3310000000E-01 0.1000000000E+01
D 1
- 1 0.4500000 1.0000000
+1 0.4500000000E+00 1.0000000
PHOSPHORUS
S 6
- 1 19413.3000000 0.0018516
- 2 2909.4200000 0.0142062
- 3 661.3640000 0.0699995
- 4 185.7590000 0.2400790
- 5 59.1943000 0.4847620
- 6 20.0310000 0.3352000
+1 0.1941330000E+05 0.1851598923E-02
+2 0.2909420000E+04 0.1420619174E-01
+3 0.6613640000E+03 0.6999945928E-01
+4 0.1857590000E+03 0.2400788603E+00
+5 0.5919430000E+02 0.4847617180E+00
+6 0.2003100000E+02 0.3351998050E+00
S 6
- 1 339.4780000 -0.0027822
- 2 81.0101000 -0.0360499
- 3 25.8780000 -0.1166310
- 4 9.4522100 0.0968328
- 5 3.6656600 0.6144180
- 6 1.4674600 0.4037980
-P 6
- 1 339.4780000 0.0045646
- 2 81.0101000 0.0336936
- 3 25.8780000 0.1397550
- 4 9.4522100 0.3393620
- 5 3.6656600 0.4509210
- 6 1.4674600 0.2385860
+1 0.3394780000E+03 -0.2782170105E-02
+2 0.8101010000E+02 -0.3604990135E-01
+3 0.2587800000E+02 -0.1166310044E+00
+4 0.9452210000E+01 0.9683280364E-01
+5 0.3665660000E+01 0.6144180231E+00
+6 0.1467460000E+01 0.4037980152E+00
S 3
- 1 2.1562300 -0.2529230
- 2 0.7489970 0.0328517
- 3 0.2831450 1.0812500
+1 0.2156230000E+01 -0.2529241139E+00
+2 0.7489970000E+00 0.3285184468E-01
+3 0.2831450000E+00 0.1081254762E+01
+S 1
+1 0.9983170000E-01 0.1000000000E+01
+S 1
+1 0.3480000000E-01 0.1000000000E+01
+P 6
+1 0.3394780000E+03 0.4564616191E-02
+2 0.8101010000E+02 0.3369357188E-01
+3 0.2587800000E+02 0.1397548834E+00
+4 0.9452210000E+01 0.3393617168E+00
+5 0.3665660000E+01 0.4509206237E+00
+6 0.1467460000E+01 0.2385858009E+00
P 3
- 1 2.1562300 -0.0177653
- 2 0.7489970 0.2740580
- 3 0.2831450 0.7854210
-S 1
- 1 0.0998317 1.0000000
+1 0.2156230000E+01 -0.1776531273E-01
+2 0.7489970000E+00 0.2740581964E+00
+3 0.2831450000E+00 0.7854215630E+00
P 1
- 1 0.0998317 1.0000000
-S 1
- 1 0.0348000 1.0000000
+1 0.9983170000E-01 0.1000000000E+01
P 1
- 1 0.0348000 1.0000000
+1 0.3480000000E-01 0.1000000000E+01
D 1
- 1 0.5500000 1.0000000
+1 0.5500000000E+00 1.0000000
SULFUR
S 6
- 1 21917.1000000 0.0018690
- 2 3301.4900000 0.0142300
- 3 754.1460000 0.0696960
- 4 212.7110000 0.2384870
- 5 67.9896000 0.4833070
- 6 23.0515000 0.3380740
+1 0.2191710000E+05 0.1869240849E-02
+2 0.3301490000E+04 0.1423030646E-01
+3 0.7541460000E+03 0.6969623166E-01
+4 0.2127110000E+03 0.2384871083E+00
+5 0.6798960000E+02 0.4833072195E+00
+6 0.2305150000E+02 0.3380741536E+00
S 6
- 1 423.7350000 -0.0023767
- 2 100.7100000 -0.0316930
- 3 32.1599000 -0.1133170
- 4 11.8079000 0.0560900
- 5 4.6311000 0.5922550
- 6 1.8702500 0.4550060
-P 6
- 1 423.7350000 0.0040610
- 2 100.7100000 0.0306810
- 3 32.1599000 0.1304520
- 4 11.8079000 0.3272050
- 5 4.6311000 0.4528510
- 6 1.8702500 0.2560420
+1 0.4237350000E+03 -0.2376770499E-02
+2 0.1007100000E+03 -0.3169300665E-01
+3 0.3215990000E+02 -0.1133170238E+00
+4 0.1180790000E+02 0.5609001177E-01
+5 0.4631100000E+01 0.5922551243E+00
+6 0.1870250000E+01 0.4550060955E+00
S 3
- 1 2.6158400 -0.2503740
- 2 0.9221670 0.0669570
- 3 0.3412870 1.0545100
+1 0.2615840000E+01 -0.2503731142E+00
+2 0.9221670000E+00 0.6695676310E-01
+3 0.3412870000E+00 0.1054506269E+01
+S 1
+1 0.1171670000E+00 0.1000000000E+01
+S 1
+1 0.4050000000E-01 0.1000000000E+01
+P 6
+1 0.4237350000E+03 0.4061009982E-02
+2 0.1007100000E+03 0.3068129986E-01
+3 0.3215990000E+02 0.1304519994E+00
+4 0.1180790000E+02 0.3272049985E+00
+5 0.4631100000E+01 0.4528509980E+00
+6 0.1870250000E+01 0.2560419989E+00
P 3
- 1 2.6158400 -0.0145110
- 2 0.9221670 0.3102630
- 3 0.3412870 0.7544830
-S 1
- 1 0.1171670 1.0000000
+1 0.2615840000E+01 -0.1451048955E-01
+2 0.9221670000E+00 0.3102627765E+00
+3 0.3412870000E+00 0.7544824565E+00
P 1
- 1 0.1171670 1.0000000
-S 1
- 1 0.0405000 1.0000000
+1 0.1171670000E+00 0.1000000000E+01
P 1
- 1 0.0405000 1.0000000
+1 0.4050000000E-01 0.1000000000E+01
D 1
- 1 0.6500000 1.0000000
+1 0.6500000000E+00 1.0000000
CHLORINE
S 6
- 1 25180.1000000 0.0018330
- 2 3780.3500000 0.0140340
- 3 860.4740000 0.0690970
- 4 242.1450000 0.2374520
- 5 77.3349000 0.4830340
- 6 26.2470000 0.3398560
+1 0.2518010000E+05 0.1832959848E-02
+2 0.3780350000E+04 0.1403419883E-01
+3 0.8604740000E+03 0.6909739426E-01
+4 0.2421450000E+03 0.2374519803E+00
+5 0.7733490000E+02 0.4830339599E+00
+6 0.2624700000E+02 0.3398559718E+00
S 6
- 1 491.7650000 -0.0022974
- 2 116.9840000 -0.0307140
- 3 37.4153000 -0.1125280
- 4 13.7834000 0.0450160
- 5 5.4521500 0.5893530
- 6 2.2258800 0.4652060
-P 6
- 1 491.7650000 0.0039894
- 2 116.9840000 0.0303180
- 3 37.4153000 0.1298800
- 4 13.7834000 0.3279510
- 5 5.4521500 0.4535270
- 6 2.2258800 0.2521540
+1 0.4917650000E+03 -0.2297391417E-02
+2 0.1169840000E+03 -0.3071371894E-01
+3 0.3741530000E+02 -0.1125280694E+00
+4 0.1378340000E+02 0.4501632776E-01
+5 0.5452150000E+01 0.5893533634E+00
+6 0.2225880000E+01 0.4652062868E+00
S 3
- 1 3.1864900 -0.2518300
- 2 1.1442700 0.0615890
- 3 0.4203770 1.0601800
+1 0.3186490000E+01 -0.2518280280E+00
+2 0.1144270000E+01 0.6158925141E-01
+3 0.4203770000E+00 0.1060184328E+01
+S 1
+1 0.1426570000E+00 0.1000000000E+01
+S 1
+1 0.4830000000E-01 0.1000000000E+01
+P 6
+1 0.4917650000E+03 0.3989400879E-02
+2 0.1169840000E+03 0.3031770668E-01
+3 0.3741530000E+02 0.1298800286E+00
+4 0.1378340000E+02 0.3279510723E+00
+5 0.5452150000E+01 0.4535271000E+00
+6 0.2225880000E+01 0.2521540556E+00
P 3
- 1 3.1864900 -0.0142990
- 2 1.1442700 0.3235720
- 3 0.4203770 0.7435070
-S 1
- 1 0.1426570 1.0000000
+1 0.3186490000E+01 -0.1429931472E-01
+2 0.1144270000E+01 0.3235723331E+00
+3 0.4203770000E+00 0.7435077653E+00
P 1
- 1 0.1426570 1.0000000
-S 1
- 1 0.0483000 1.0000000
+1 0.1426570000E+00 0.1000000000E+01
P 1
- 1 0.0483000 1.0000000
+1 0.4830000000E-01 0.1000000000E+01
D 1
- 1 0.7500000 1.0000000
+1 0.7500000000E+00 1.0000000
ARGON
S 6
- 1 28348.3000000 0.00182526
- 2 4257.6200000 0.01396860
- 3 969.8570000 0.06870730
- 4 273.2630000 0.23620400
- 5 87.3695000 0.48221400
- 6 29.6867000 0.34204300
+1 0.2834830000E+05 0.1825260192E-02
+2 0.4257620000E+04 0.1396860147E-01
+3 0.9698570000E+03 0.6870730723E-01
+4 0.2732630000E+03 0.2362040249E+00
+5 0.8736950000E+02 0.4822140508E+00
+6 0.2968670000E+02 0.3420430360E+00
S 6
- 1 575.8910000 -0.0021597
- 2 136.8160000 -0.0290775
- 3 43.8098000 -0.1108270
- 4 16.2094000 0.0276999
- 5 6.4608400 0.5776130
- 6 2.6511400 0.4886880
-P 6
- 1 575.8910000 0.0038066
- 2 136.8160000 0.0292305
- 3 43.8098000 0.1264670
- 4 16.2094000 0.3235100
- 5 6.4608400 0.4548960
- 6 2.6511400 0.2566300
+1 0.5758910000E+03 -0.2159720895E-02
+2 0.1368160000E+03 -0.2907751206E-01
+3 0.4380980000E+02 -0.1108270460E+00
+4 0.1620940000E+02 0.2769991148E-01
+5 0.6460840000E+01 0.5776132395E+00
+6 0.2651140000E+01 0.4886882026E+00
S 3
- 1 3.8602800 -0.2555920
- 2 1.4137300 0.0378066
- 3 0.5166460 1.0805600
+1 0.3860280000E+01 -0.2555929604E+00
+2 0.1413730000E+01 0.3780674206E-01
+3 0.5166460000E+00 0.1080564060E+01
+S 1
+1 0.1738880000E+00 0.1000000000E+01
+S 1
+1 0.6000000000E-01 0.1000000000E+01
+P 6
+1 0.5758910000E+03 0.3806649842E-02
+2 0.1368160000E+03 0.2923049879E-01
+3 0.4380980000E+02 0.1264669948E+00
+4 0.1620940000E+02 0.3235099866E+00
+5 0.6460840000E+01 0.4548959811E+00
+6 0.2651140000E+01 0.2566299894E+00
P 3
- 1 3.8602800 -0.0159197
- 2 1.4137300 0.3246460
- 3 0.5166460 0.7439900
-S 1
- 1 0.1738880 1.0000000
+1 0.3860280000E+01 -0.1591969040E-01
+2 0.1413730000E+01 0.3246458042E+00
+3 0.5166460000E+00 0.7439895512E+00
P 1
- 1 0.1738880 1.0000000
-S 1
- 1 0.0600000 1.0000000
+1 0.1738880000E+00 0.1000000000E+01
P 1
- 1 0.0600000 1.0000000
+1 0.6000000000E-01 0.1000000000E+01
D 1
- 1 0.8500000 1.0000000
-
-POTASSIUM
-S 6
- 1 31594.4200000 1.828010E-03
- 2 4744.3300000 1.399403E-02
- 3 1080.4190000 6.887129E-02
- 4 304.2338000 2.369760E-01
- 5 97.2458600 4.829040E-01
- 6 33.0249500 3.404795E-01
-S 6
- 1 622.7625000 -0.0025030
- 2 147.8839000 -0.0331555
- 3 47.3273500 -0.1226387
- 4 17.5149500 0.0535364
- 5 6.9227220 0.6193860
- 6 2.7682770 0.4345878
-P 6
- 1 622.7625000 0.0040946
- 2 147.8839000 0.0314520
- 3 47.3273500 0.1351558
- 4 17.5149500 0.3390500
- 5 6.9227220 0.4629455
- 6 2.7682770 0.2242638
-S 6
- 1 11.8480200 0.0127769
- 2 4.0792110 0.2098767
- 3 1.7634810 -0.0030953
- 4 0.7889270 -0.5593884
- 5 0.3503870 -0.5134760
- 6 0.1463440 -0.0659803
-P 6
- 1 11.8480200 -0.0122138
- 2 4.0792110 -0.0069005
- 3 1.7634810 0.2007466
- 4 0.7889270 0.4281332
- 5 0.3503870 0.3970156
- 6 0.1463440 0.1104718
-S 3
- 1 0.7168010 -0.0523777
- 2 0.2337410 -0.2798503
- 3 0.0386750 1.1415470
-P 3
- 1 0.7168010 0.0316430
- 2 0.2337410 -0.0404616
- 3 0.0386750 1.0120290
-S 1
- 1 0.0165210 1.0000000
-P 1
- 1 0.0165210 1.0000000
-S 1
- 1 0.0047000 1.0000000
-P 1
- 1 0.0047000 1.0000000
-D 1
- 1 0.2000000 1.0000000
-
-CALCIUM
-S 6
- 1 35264.8600000 1.813501E-03
- 2 5295.5030000 1.388493E-02
- 3 1206.0200000 6.836162E-02
- 4 339.6839000 2.356188E-01
- 5 108.6264000 4.820639E-01
- 6 36.9210300 3.429819E-01
-S 6
- 1 706.3096000 0.0024482
- 2 167.8187000 0.0324150
- 3 53.8255800 0.1226219
- 4 20.0163800 -0.0431696
- 5 7.9702790 -0.6126995
- 6 3.2120590 -0.4487540
-P 6
- 1 706.3096000 0.0040204
- 2 167.8187000 0.0310060
- 3 53.8255800 0.1337279
- 4 20.0163800 0.3367983
- 5 7.9702790 0.4631281
- 6 3.2120590 0.2257532
-S 6
- 1 14.1951800 0.0108450
- 2 4.8808280 0.2088333
- 3 2.1603900 0.0315034
- 4 0.9878990 -0.5526518
- 5 0.4495170 -0.5437997
- 6 0.1873870 -0.0666934
-P 6
- 1 14.1951800 -0.0128962
- 2 4.8808280 -0.0102520
- 3 2.1603900 0.1959781
- 4 0.9878990 0.4357933
- 5 0.4495170 0.3996452
- 6 0.1873870 0.0971364
-S 3
- 1 1.0322710 -0.0443972
- 2 0.3811710 -0.3284563
- 3 0.0651310 1.1630100
-P 3
- 1 1.0322710 -0.4298621
- 2 0.3811710 0.0069358
- 3 0.0651310 0.9705933
-S 1
- 1 0.0260100 1.0000000
-P 1
- 1 0.0260100 1.0000000
-S 1
- 1 0.0071000 1.0000000
-P 1
- 1 0.0071000 1.0000000
-D 1
- 1 0.2000000 1.0000000
-
-
+1 0.8500000000E+00 1.0000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-31++g_star_star b/data/basis/6-31++g_star_star
index 4f4ead25..e2eda90e 100644
--- a/data/basis/6-31++g_star_star
+++ b/data/basis/6-31++g_star_star
@@ -1,3 +1,16 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-31++G**
+! Description: 6-31G + diffuse and polarization functions on all atoms
+! Role: orbital
+! Version: 1 (Data from Gaussian 09/GAMESS)
+!----------------------------------------------------------------------
+
+
+$DATA
HYDROGEN
S 3
@@ -25,656 +38,545 @@ P 1
LITHIUM
S 6
- 1 642.4189200 0.0021426
- 2 96.7985150 0.0162089
- 3 22.0911210 0.0773156
- 4 6.2010703 0.2457860
- 5 1.9351177 0.4701890
- 6 0.6367358 0.3454708
+1 0.6424189150E+03 0.2142607810E-02
+2 0.9679851530E+02 0.1620887150E-01
+3 0.2209112120E+02 0.7731557250E-01
+4 0.6201070250E+01 0.2457860520E+00
+5 0.1935117680E+01 0.4701890040E+00
+6 0.6367357890E+00 0.3454708450E+00
S 3
- 1 2.3249184 -0.0350917
- 2 0.6324306 -0.1912328
- 3 0.0790534 1.0839878
+1 0.2324918408E+01 -0.3509174574E-01
+2 0.6324303556E+00 -0.1912328431E+00
+3 0.7905343475E-01 0.1083987795E+01
+S 1
+1 0.3596197175E-01 0.1000000000E+01
+S 1
+1 0.7400000000E-02 0.1000000000E+01
P 3
- 1 2.3249184 0.0089415
- 2 0.6324306 0.1410095
- 3 0.0790534 0.9453637
-S 1
- 1 0.0359620 1.0000000
+1 0.2324918408E+01 0.8941508043E-02
+2 0.6324303556E+00 0.1410094640E+00
+3 0.7905343475E-01 0.9453636953E+00
P 1
- 1 0.0359620 1.0000000
-S 1
- 1 0.0074000 1.0000000
+1 0.3596197175E-01 0.1000000000E+01
P 1
- 1 0.0074000 1.0000000
+1 0.7400000000E-02 0.1000000000E+01
D 1
- 1 0.2000000 1.0000000
+1 0.2000000000E+00 1.0000000
BERYLLIUM
S 6
- 1 1264.5857000 0.0019448
- 2 189.9368100 0.0148351
- 3 43.1590890 0.0720906
- 4 12.0986630 0.2371542
- 5 3.8063232 0.4691987
- 6 1.2728903 0.3565202
+1 0.1264585690E+04 0.1944757590E-02
+2 0.1899368060E+03 0.1483505200E-01
+3 0.4315908900E+02 0.7209054629E-01
+4 0.1209866270E+02 0.2371541500E+00
+5 0.3806323220E+01 0.4691986519E+00
+6 0.1272890300E+01 0.3565202279E+00
S 3
- 1 3.1964631 -0.1126487
- 2 0.7478133 -0.2295064
- 3 0.2199663 1.1869167
+1 0.3196463098E+01 -0.1126487285E+00
+2 0.7478133038E+00 -0.2295064079E+00
+3 0.2199663302E+00 0.1186916764E+01
+S 1
+1 0.8230990070E-01 0.1000000000E+01
+S 1
+1 0.2070000000E-01 0.1000000000E+01
P 3
- 1 3.1964631 0.0559802
- 2 0.7478133 0.2615506
- 3 0.2199663 0.7939723
-S 1
- 1 0.0823099 1.0000000
+1 0.3196463098E+01 0.5598019980E-01
+2 0.7478133038E+00 0.2615506110E+00
+3 0.2199663302E+00 0.7939723389E+00
P 1
- 1 0.0823099 1.0000000
-S 1
- 1 0.0207000 1.0000000
+1 0.8230990070E-01 0.1000000000E+01
P 1
- 1 0.0207000 1.0000000
+1 0.2070000000E-01 0.1000000000E+01
D 1
- 1 0.4000000 1.0000000
+1 0.4000000000E+00 1.0000000
BORON
S 6
- 1 2068.8823000 0.0018663
- 2 310.6495700 0.0142515
- 3 70.6830330 0.0695516
- 4 19.8610800 0.2325729
- 5 6.2993048 0.4670787
- 6 2.1270270 0.3634314
+1 0.2068882250E+04 0.1866274590E-02
+2 0.3106495700E+03 0.1425148170E-01
+3 0.7068303300E+02 0.6955161850E-01
+4 0.1986108030E+02 0.2325729330E+00
+5 0.6299304840E+01 0.4670787120E+00
+6 0.2127026970E+01 0.3634314400E+00
S 3
- 1 4.7279710 -0.1303938
- 2 1.1903377 -0.1307889
- 3 0.3594117 1.1309444
+1 0.4727971071E+01 -0.1303937974E+00
+2 0.1190337736E+01 -0.1307889514E+00
+3 0.3594116829E+00 0.1130944484E+01
+S 1
+1 0.1267512469E+00 0.1000000000E+01
+S 1
+1 0.3150000000E-01 0.1000000000E+01
P 3
- 1 4.7279710 0.0745976
- 2 1.1903377 0.3078467
- 3 0.3594117 0.7434568
-S 1
- 1 0.1267512 1.0000000
+1 0.4727971071E+01 0.7459757992E-01
+2 0.1190337736E+01 0.3078466771E+00
+3 0.3594116829E+00 0.7434568342E+00
P 1
- 1 0.1267512 1.0000000
-S 1
- 1 0.0315000 1.0000000
+1 0.1267512469E+00 0.1000000000E+01
P 1
- 1 0.0315000 1.0000000
+1 0.3150000000E-01 0.1000000000E+01
D 1
- 1 0.6000000 1.0000000
+1 0.6000000000E+00 1.0000000
CARBON
S 6
- 1 3047.5249000 0.0018347
- 2 457.3695100 0.0140373
- 3 103.9486900 0.0688426
- 4 29.2101550 0.2321844
- 5 9.2866630 0.4679413
- 6 3.1639270 0.3623120
+1 0.3047524880E+04 0.1834737132E-02
+2 0.4573695180E+03 0.1403732281E-01
+3 0.1039486850E+03 0.6884262226E-01
+4 0.2921015530E+02 0.2321844432E+00
+5 0.9286662960E+01 0.4679413484E+00
+6 0.3163926960E+01 0.3623119853E+00
S 3
- 1 7.8682724 -0.1193324
- 2 1.8812885 -0.1608542
- 3 0.5442493 1.1434564
+1 0.7868272350E+01 -0.1193324198E+00
+2 0.1881288540E+01 -0.1608541517E+00
+3 0.5442492580E+00 0.1143456438E+01
+S 1
+1 0.1687144782E+00 0.1000000000E+01
+S 1
+1 0.4380000000E-01 0.1000000000E+01
P 3
- 1 7.8682724 0.0689991
- 2 1.8812885 0.3164240
- 3 0.5442493 0.7443083
-S 1
- 1 0.1687144 1.0000000
+1 0.7868272350E+01 0.6899906659E-01
+2 0.1881288540E+01 0.3164239610E+00
+3 0.5442492580E+00 0.7443082909E+00
P 1
- 1 0.1687144 1.0000000
-S 1
- 1 0.0438000 1.0000000
+1 0.1687144782E+00 0.1000000000E+01
P 1
- 1 0.0438000 1.0000000
+1 0.4380000000E-01 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
NITROGEN
S 6
- 1 4173.5110000 0.0018348
- 2 627.4579000 0.0139950
- 3 142.9021000 0.0685870
- 4 40.2343300 0.2322410
- 5 12.8202100 0.4690700
- 6 4.3904370 0.3604550
+1 0.4173511460E+04 0.1834772160E-02
+2 0.6274579110E+03 0.1399462700E-01
+3 0.1429020930E+03 0.6858655181E-01
+4 0.4023432930E+02 0.2322408730E+00
+5 0.1282021290E+02 0.4690699481E+00
+6 0.4390437010E+01 0.3604551991E+00
S 3
- 1 11.6263580 -0.1149610
- 2 2.7162800 -0.1691180
- 3 0.7722180 1.1458520
+1 0.1162636186E+02 -0.1149611817E+00
+2 0.2716279807E+01 -0.1691174786E+00
+3 0.7722183966E+00 0.1145851947E+01
+S 1
+1 0.2120314975E+00 0.1000000000E+01
+S 1
+1 0.6390000000E-01 0.1000000000E+01
P 3
- 1 11.6263580 0.0675800
- 2 2.7162800 0.3239070
- 3 0.7722180 0.7408950
-S 1
- 1 0.2120313 1.0000000
+1 0.1162636186E+02 0.6757974388E-01
+2 0.2716279807E+01 0.3239072959E+00
+3 0.7722183966E+00 0.7408951398E+00
P 1
- 1 0.2120313 1.0000000
-S 1
- 1 0.0639000 1.0000000
+1 0.2120314975E+00 0.1000000000E+01
P 1
- 1 0.0639000 1.0000000
+1 0.6390000000E-01 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
OXYGEN
S 6
- 1 5484.6717000 0.0018311
- 2 825.2349500 0.0139501
- 3 188.0469600 0.0684451
- 4 52.9645000 0.2327143
- 5 16.8975700 0.4701930
- 6 5.7996353 0.3585209
+1 0.5484671660E+04 0.1831074430E-02
+2 0.8252349460E+03 0.1395017220E-01
+3 0.1880469580E+03 0.6844507810E-01
+4 0.5296450000E+02 0.2327143360E+00
+5 0.1689757040E+02 0.4701928980E+00
+6 0.5799635340E+01 0.3585208530E+00
S 3
- 1 15.5396160 -0.1107775
- 2 3.5999336 -0.1480263
- 3 1.0137618 1.1307670
+1 0.1553961625E+02 -0.1107775495E+00
+2 0.3599933586E+01 -0.1480262627E+00
+3 0.1013761750E+01 0.1130767015E+01
+S 1
+1 0.2700058226E+00 0.1000000000E+01
+S 1
+1 0.8450000000E-01 0.1000000000E+01
P 3
- 1 15.5396160 0.0708743
- 2 3.5999336 0.3397528
- 3 1.0137618 0.7271586
-S 1
- 1 0.2700058 1.0000000
+1 0.1553961625E+02 0.7087426823E-01
+2 0.3599933586E+01 0.3397528391E+00
+3 0.1013761750E+01 0.7271585773E+00
P 1
- 1 0.2700058 1.0000000
-S 1
- 1 0.0845000 1.0000000
+1 0.2700058226E+00 0.1000000000E+01
P 1
- 1 0.0845000 1.0000000
+1 0.8450000000E-01 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
FLUORINE
S 6
- 1 7001.7130900 0.0018196169
- 2 1051.3660900 0.0139160796
- 3 239.2856900 0.0684053245
- 4 67.3974453 0.233185760
- 5 21.5199573 0.471267439
- 6 7.40310130 0.356618546
+1 0.7001713090E+04 0.1819616901E-02
+2 0.1051366090E+04 0.1391607961E-01
+3 0.2392856900E+03 0.6840532453E-01
+4 0.6739744530E+02 0.2331857601E+00
+5 0.2151995730E+02 0.4712674392E+00
+6 0.7403101300E+01 0.3566185462E+00
S 3
- 1 20.8479528 -0.1085070
- 2 4.8083083 -0.1464517
- 3 1.3440699 1.1286886
+1 0.2084795280E+02 -0.1085069751E+00
+2 0.4808308340E+01 -0.1464516581E+00
+3 0.1344069860E+01 0.1128688581E+01
+S 1
+1 0.3581513930E+00 0.1000000000E+01
+S 1
+1 0.1076000000E+00 0.1000000000E+01
P 3
- 1 20.8479528 0.0716287
- 2 4.8083083 0.3459121
- 3 1.3440699 0.7224700
-S 1
- 1 0.3581514 1.0000000
+1 0.2084795280E+02 0.7162872424E-01
+2 0.4808308340E+01 0.3459121027E+00
+3 0.1344069860E+01 0.7224699564E+00
P 1
- 1 0.3581514 1.0000000
-S 1
- 1 0.1076000 1.0000000
+1 0.3581513930E+00 0.1000000000E+01
P 1
- 1 0.1076000 1.0000000
+1 0.1076000000E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
NEON
S 6
- 1 8425.8515300 0.0018843481
- 2 1268.5194000 0.0143368994
- 3 289.6214140 0.0701096233
- 4 81.8590040 0.2373732660
- 5 26.2515079 0.4730071260
- 6 9.09472051 0.3484012410
+1 0.8425851530E+04 0.1884348050E-02
+2 0.1268519400E+04 0.1433689940E-01
+3 0.2896214140E+03 0.7010962331E-01
+4 0.8185900400E+02 0.2373732660E+00
+5 0.2625150790E+02 0.4730071261E+00
+6 0.9094720510E+01 0.3484012410E+00
S 3
- 1 26.5321310 -0.1071183
- 2 6.1017550 -0.1461638
- 3 1.6962715 1.1277735
+1 0.2653213100E+02 -0.1071182872E+00
+2 0.6101755010E+01 -0.1461638213E+00
+3 0.1696271530E+01 0.1127773503E+01
+S 1
+1 0.4458187000E+00 0.1000000000E+01
+S 1
+1 0.1300000000E+00 0.1000000000E+01
P 3
- 1 26.5321310 0.0719096
- 2 6.1017550 0.3495134
- 3 1.6962715 0.7199405
-S 1
- 1 0.4458187 1.0000000
+1 0.2653213100E+02 0.7190958851E-01
+2 0.6101755010E+01 0.3495133720E+00
+3 0.1696271530E+01 0.7199405121E+00
P 1
- 1 0.4458187 1.0000000
-S 1
- 1 0.1300000 1.0000000
+1 0.4458187000E+00 0.1000000000E+01
P 1
- 1 0.1300000 1.0000000
+1 0.1300000000E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
SODIUM
S 6
- 1 9993.2000000 0.0019377
- 2 1499.8900000 0.0148070
- 3 341.9510000 0.0727060
- 4 94.6797000 0.2526290
- 5 29.7345000 0.4932420
- 6 10.0063000 0.3131690
+1 0.9993200000E+04 0.1937659277E-02
+2 0.1499890000E+04 0.1480699448E-01
+3 0.3419510000E+03 0.7270547288E-01
+4 0.9467960000E+02 0.2526289058E+00
+5 0.2973450000E+02 0.4932418160E+00
+6 0.1000630000E+02 0.3131688832E+00
S 6
- 1 150.9630000 -0.0035421
- 2 35.5878000 -0.0439590
- 3 11.1683000 -0.1097521
- 4 3.9020100 0.1873980
- 5 1.3817700 0.6466990
- 6 0.4663820 0.3060580
-P 6
- 1 150.9630000 0.0050017
- 2 35.5878000 0.0355110
- 3 11.1683000 0.1428250
- 4 3.9020100 0.3386200
- 5 1.3817700 0.4515790
- 6 0.4663820 0.2732710
+1 0.1509630000E+03 -0.3542083504E-02
+2 0.3558780000E+02 -0.4395884348E-01
+3 0.1116830000E+02 -0.1097521086E+00
+4 0.3902010000E+01 0.1873981854E+00
+5 0.1381770000E+01 0.6466996397E+00
+6 0.4663820000E+00 0.3060583027E+00
S 3
- 1 0.4979660 -0.2485030
- 2 0.0843530 -0.1317040
- 3 0.0666350 1.2335200
+1 0.4979660000E+00 -0.2485031593E+00
+2 0.8435290000E-01 -0.1317040844E+00
+3 0.6663500000E-01 0.1233520791E+01
+S 1
+1 0.2595440000E-01 0.1000000000E+01
+S 1
+1 0.7600000000E-02 0.1000000000E+01
+P 6
+1 0.1509630000E+03 0.5001659710E-02
+2 0.3558780000E+02 0.3551089794E-01
+3 0.1116830000E+02 0.1428249917E+00
+4 0.3902010000E+01 0.3386199803E+00
+5 0.1381770000E+01 0.4515789738E+00
+6 0.4663820000E+00 0.2732709841E+00
P 3
- 1 0.4979660 -0.0230230
- 2 0.0843530 0.9503590
- 3 0.0666350 0.0598580
-S 1
- 1 0.0259544 1.0000000
+1 0.4979660000E+00 -0.2302250043E-01
+2 0.8435290000E-01 0.9503590176E+00
+3 0.6663500000E-01 0.5985790111E-01
P 1
- 1 0.0259544 1.0000000
-S 1
- 1 0.0076000 1.0000000
+1 0.2595440000E-01 0.1000000000E+01
P 1
- 1 0.0076000 1.0000000
+1 0.7600000000E-02 0.1000000000E+01
D 1
- 1 0.1750000 1.0000000
+1 0.1750000000E+00 1.0000000
MAGNESIUM
S 6
- 1 11722.8000000 0.0019778
- 2 1759.9300000 0.0151140
- 3 400.8460000 0.0739110
- 4 112.8070000 0.2491910
- 5 35.9997000 0.4879280
- 6 12.1828000 0.3196620
+1 0.1172280000E+05 0.1977829317E-02
+2 0.1759930000E+04 0.1511399478E-01
+3 0.4008460000E+03 0.7391077448E-01
+4 0.1128070000E+03 0.2491909140E+00
+5 0.3599970000E+02 0.4879278316E+00
+6 0.1218280000E+02 0.3196618896E+00
S 6
- 1 189.1800000 -0.0032372
- 2 45.2119000 -0.0410080
- 3 14.3563000 -0.1126000
- 4 5.1388600 0.1486330
- 5 1.9065200 0.6164970
- 6 0.7058870 0.3648290
-P 6
- 1 189.1800000 0.0049281
- 2 45.2119000 0.0349890
- 3 14.3563000 0.1407250
- 4 5.1388600 0.3336420
- 5 1.9065200 0.4449400
- 6 0.7058870 0.2692540
+1 0.1891800000E+03 -0.3237170471E-02
+2 0.4521190000E+02 -0.4100790597E-01
+3 0.1435630000E+02 -0.1126000164E+00
+4 0.5138860000E+01 0.1486330216E+00
+5 0.1906520000E+01 0.6164970898E+00
+6 0.7058870000E+00 0.3648290531E+00
S 3
- 1 0.9293400 -0.2122900
- 2 0.2690350 -0.1079850
- 3 0.1173790 1.1758400
+1 0.9293400000E+00 -0.2122908985E+00
+2 0.2690350000E+00 -0.1079854570E+00
+3 0.1173790000E+00 0.1175844977E+01
+S 1
+1 0.4210610000E-01 0.1000000000E+01
+S 1
+1 0.1460000000E-01 0.1000000000E+01
+P 6
+1 0.1891800000E+03 0.4928129921E-02
+2 0.4521190000E+02 0.3498879944E-01
+3 0.1435630000E+02 0.1407249977E+00
+4 0.5138860000E+01 0.3336419947E+00
+5 0.1906520000E+01 0.4449399929E+00
+6 0.7058870000E+00 0.2692539957E+00
P 3
- 1 0.9293400 -0.0224190
- 2 0.2690350 0.1922700
- 3 0.1173790 0.8461810
-S 1
- 1 0.0421061 1.0000000
+1 0.9293400000E+00 -0.2241918123E-01
+2 0.2690350000E+00 0.1922708390E+00
+3 0.1173790000E+00 0.8461802916E+00
P 1
- 1 0.0421061 1.0000000
-S 1
- 1 0.0146000 1.0000000
+1 0.4210610000E-01 0.1000000000E+01
P 1
- 1 0.0146000 1.0000000
+1 0.1460000000E-01 0.1000000000E+01
D 1
- 1 0.1750000 1.0000000
+1 0.1750000000E+00 1.0000000
ALUMINUM
S 6
- 1 13983.1000000 0.00194267
- 2 2098.7500000 0.0148599
- 3 477.7050000 0.0728494
- 4 134.3600000 0.2468300
- 5 42.8709000 0.4872580
- 6 14.5189000 0.3234960
+1 0.1398310000E+05 0.1942669947E-02
+2 0.2098750000E+04 0.1485989959E-01
+3 0.4777050000E+03 0.7284939800E-01
+4 0.1343600000E+03 0.2468299932E+00
+5 0.4287090000E+02 0.4872579866E+00
+6 0.1451890000E+02 0.3234959911E+00
S 6
- 1 239.6680000 -0.0029262
- 2 57.4419000 -0.0374080
- 3 18.2859000 -0.1144870
- 4 6.5991400 0.1156350
- 5 2.4904900 0.6125950
- 6 0.9445400 0.3937990
-P 6
- 1 239.6680000 0.0046029
- 2 57.4419000 0.0331990
- 3 18.2859000 0.1362820
- 4 6.5991400 0.3304760
- 5 2.4904900 0.4491460
- 6 0.9445400 0.2657040
+1 0.2396680000E+03 -0.2926190028E-02
+2 0.5744190000E+02 -0.3740830036E-01
+3 0.1828590000E+02 -0.1144870011E+00
+4 0.6599140000E+01 0.1156350011E+00
+5 0.2490490000E+01 0.6125950058E+00
+6 0.9445450000E+00 0.3937990037E+00
S 3
- 1 1.2779000 -0.2276060
- 2 0.3975900 0.0014458
- 3 0.1600950 1.0927900
+1 0.1277900000E+01 -0.2276069245E+00
+2 0.3975900000E+00 0.1445835873E-02
+3 0.1600950000E+00 0.1092794439E+01
+S 1
+1 0.5565770000E-01 0.1000000000E+01
+S 1
+1 0.3180000000E-01 0.1000000000E+01
+P 6
+1 0.2396680000E+03 0.4602845582E-02
+2 0.5744190000E+02 0.3319896813E-01
+3 0.1828590000E+02 0.1362818692E+00
+4 0.6599140000E+01 0.3304756828E+00
+5 0.2490490000E+01 0.4491455689E+00
+6 0.9445450000E+00 0.2657037450E+00
P 3
- 1 1.2779000 -0.0175130
- 2 0.3975900 0.2445330
- 3 0.1600950 0.8049340
-S 1
- 1 0.0556577 1.0000000
+1 0.1277900000E+01 -0.1751260189E-01
+2 0.3975900000E+00 0.2445330264E+00
+3 0.1600950000E+00 0.8049340867E+00
P 1
- 1 0.0556577 1.0000000
-S 1
- 1 0.0318000 1.0000000
+1 0.5565770000E-01 0.1000000000E+01
P 1
- 1 0.0318000 1.0000000
+1 0.3180000000E-01 0.1000000000E+01
D 1
- 1 0.3250000 1.0000000
+1 0.3250000000E+00 1.0000000
SILICON
S 6
- 1 16115.9000000 0.00195948
- 2 2425.5800000 0.01492880
- 3 553.8670000 0.07284780
- 4 156.3400000 0.24613000
- 5 50.0683000 0.48591400
- 6 17.0178000 0.32500200
+1 0.1611590000E+05 0.1959480216E-02
+2 0.2425580000E+04 0.1492880164E-01
+3 0.5538670000E+03 0.7284780801E-01
+4 0.1563400000E+03 0.2461300271E+00
+5 0.5006830000E+02 0.4859140535E+00
+6 0.1701780000E+02 0.3250020358E+00
S 6
- 1 292.7180000 -0.0027809
- 2 69.8731000 -0.0357146
- 3 22.3363000 -0.1149850
- 4 8.1503900 0.0935634
- 5 3.1345800 0.6030170
- 6 1.2254300 0.4189590
-P 6
- 1 292.7180000 0.0044383
- 2 69.8731000 0.0326679
- 3 22.3363000 0.1347210
- 4 8.1503900 0.3286780
- 5 3.1345800 0.4496400
- 6 1.2254300 0.2613720
+1 0.2927180000E+03 -0.2780941415E-02
+2 0.6987310000E+02 -0.3571461817E-01
+3 0.2233630000E+02 -0.1149850585E+00
+4 0.8150390000E+01 0.9356344760E-01
+5 0.3134580000E+01 0.6030173068E+00
+6 0.1225430000E+01 0.4189592131E+00
S 3
- 1 1.7273800 -0.2446300
- 2 0.5729220 0.0043157
- 3 0.2221920 1.0981800
+1 0.1727380000E+01 -0.2446310042E+00
+2 0.5729220000E+00 0.4315737717E-02
+3 0.2221920000E+00 0.1098184508E+01
+S 1
+1 0.7783690000E-01 0.1000000000E+01
+S 1
+1 0.3310000000E-01 0.1000000000E+01
+P 6
+1 0.2927180000E+03 0.4438264521E-02
+2 0.6987310000E+02 0.3266793328E-01
+3 0.2233630000E+02 0.1347211372E+00
+4 0.8150390000E+01 0.3286783348E+00
+5 0.3134580000E+01 0.4496404580E+00
+6 0.1225430000E+01 0.2613722662E+00
P 3
- 1 1.7273800 -0.0177951
- 2 0.5729220 0.2535390
- 3 0.2221920 0.8006690
-S 1
- 1 0.0778369 1.0000000
+1 0.1727380000E+01 -0.1779510605E-01
+2 0.5729220000E+00 0.2535390863E+00
+3 0.2221920000E+00 0.8006692724E+00
P 1
- 1 0.0778369 1.0000000
-S 1
- 1 0.0331000 1.0000000
+1 0.7783690000E-01 0.1000000000E+01
P 1
- 1 0.0331000 1.0000000
+1 0.3310000000E-01 0.1000000000E+01
D 1
- 1 0.4500000 1.0000000
+1 0.4500000000E+00 1.0000000
PHOSPHORUS
S 6
- 1 19413.3000000 0.0018516
- 2 2909.4200000 0.0142062
- 3 661.3640000 0.0699995
- 4 185.7590000 0.2400790
- 5 59.1943000 0.4847620
- 6 20.0310000 0.3352000
+1 0.1941330000E+05 0.1851598923E-02
+2 0.2909420000E+04 0.1420619174E-01
+3 0.6613640000E+03 0.6999945928E-01
+4 0.1857590000E+03 0.2400788603E+00
+5 0.5919430000E+02 0.4847617180E+00
+6 0.2003100000E+02 0.3351998050E+00
S 6
- 1 339.4780000 -0.0027822
- 2 81.0101000 -0.0360499
- 3 25.8780000 -0.1166310
- 4 9.4522100 0.0968328
- 5 3.6656600 0.6144180
- 6 1.4674600 0.4037980
-P 6
- 1 339.4780000 0.0045646
- 2 81.0101000 0.0336936
- 3 25.8780000 0.1397550
- 4 9.4522100 0.3393620
- 5 3.6656600 0.4509210
- 6 1.4674600 0.2385860
+1 0.3394780000E+03 -0.2782170105E-02
+2 0.8101010000E+02 -0.3604990135E-01
+3 0.2587800000E+02 -0.1166310044E+00
+4 0.9452210000E+01 0.9683280364E-01
+5 0.3665660000E+01 0.6144180231E+00
+6 0.1467460000E+01 0.4037980152E+00
S 3
- 1 2.1562300 -0.2529230
- 2 0.7489970 0.0328517
- 3 0.2831450 1.0812500
+1 0.2156230000E+01 -0.2529241139E+00
+2 0.7489970000E+00 0.3285184468E-01
+3 0.2831450000E+00 0.1081254762E+01
+S 1
+1 0.9983170000E-01 0.1000000000E+01
+S 1
+1 0.3480000000E-01 0.1000000000E+01
+P 6
+1 0.3394780000E+03 0.4564616191E-02
+2 0.8101010000E+02 0.3369357188E-01
+3 0.2587800000E+02 0.1397548834E+00
+4 0.9452210000E+01 0.3393617168E+00
+5 0.3665660000E+01 0.4509206237E+00
+6 0.1467460000E+01 0.2385858009E+00
P 3
- 1 2.1562300 -0.0177653
- 2 0.7489970 0.2740580
- 3 0.2831450 0.7854210
-S 1
- 1 0.0998317 1.0000000
+1 0.2156230000E+01 -0.1776531273E-01
+2 0.7489970000E+00 0.2740581964E+00
+3 0.2831450000E+00 0.7854215630E+00
P 1
- 1 0.0998317 1.0000000
-S 1
- 1 0.0348000 1.0000000
+1 0.9983170000E-01 0.1000000000E+01
P 1
- 1 0.0348000 1.0000000
+1 0.3480000000E-01 0.1000000000E+01
D 1
- 1 0.5500000 1.0000000
+1 0.5500000000E+00 1.0000000
SULFUR
S 6
- 1 21917.1000000 0.0018690
- 2 3301.4900000 0.0142300
- 3 754.1460000 0.0696960
- 4 212.7110000 0.2384870
- 5 67.9896000 0.4833070
- 6 23.0515000 0.3380740
+1 0.2191710000E+05 0.1869240849E-02
+2 0.3301490000E+04 0.1423030646E-01
+3 0.7541460000E+03 0.6969623166E-01
+4 0.2127110000E+03 0.2384871083E+00
+5 0.6798960000E+02 0.4833072195E+00
+6 0.2305150000E+02 0.3380741536E+00
S 6
- 1 423.7350000 -0.0023767
- 2 100.7100000 -0.0316930
- 3 32.1599000 -0.1133170
- 4 11.8079000 0.0560900
- 5 4.6311000 0.5922550
- 6 1.8702500 0.4550060
-P 6
- 1 423.7350000 0.0040610
- 2 100.7100000 0.0306810
- 3 32.1599000 0.1304520
- 4 11.8079000 0.3272050
- 5 4.6311000 0.4528510
- 6 1.8702500 0.2560420
+1 0.4237350000E+03 -0.2376770499E-02
+2 0.1007100000E+03 -0.3169300665E-01
+3 0.3215990000E+02 -0.1133170238E+00
+4 0.1180790000E+02 0.5609001177E-01
+5 0.4631100000E+01 0.5922551243E+00
+6 0.1870250000E+01 0.4550060955E+00
S 3
- 1 2.6158400 -0.2503740
- 2 0.9221670 0.0669570
- 3 0.3412870 1.0545100
+1 0.2615840000E+01 -0.2503731142E+00
+2 0.9221670000E+00 0.6695676310E-01
+3 0.3412870000E+00 0.1054506269E+01
+S 1
+1 0.1171670000E+00 0.1000000000E+01
+S 1
+1 0.4050000000E-01 0.1000000000E+01
+P 6
+1 0.4237350000E+03 0.4061009982E-02
+2 0.1007100000E+03 0.3068129986E-01
+3 0.3215990000E+02 0.1304519994E+00
+4 0.1180790000E+02 0.3272049985E+00
+5 0.4631100000E+01 0.4528509980E+00
+6 0.1870250000E+01 0.2560419989E+00
P 3
- 1 2.6158400 -0.0145110
- 2 0.9221670 0.3102630
- 3 0.3412870 0.7544830
-S 1
- 1 0.1171670 1.0000000
+1 0.2615840000E+01 -0.1451048955E-01
+2 0.9221670000E+00 0.3102627765E+00
+3 0.3412870000E+00 0.7544824565E+00
P 1
- 1 0.1171670 1.0000000
-S 1
- 1 0.0405000 1.0000000
+1 0.1171670000E+00 0.1000000000E+01
P 1
- 1 0.0405000 1.0000000
+1 0.4050000000E-01 0.1000000000E+01
D 1
- 1 0.6500000 1.0000000
+1 0.6500000000E+00 1.0000000
CHLORINE
S 6
- 1 25180.1000000 0.0018330
- 2 3780.3500000 0.0140340
- 3 860.4740000 0.0690970
- 4 242.1450000 0.2374520
- 5 77.3349000 0.4830340
- 6 26.2470000 0.3398560
+1 0.2518010000E+05 0.1832959848E-02
+2 0.3780350000E+04 0.1403419883E-01
+3 0.8604740000E+03 0.6909739426E-01
+4 0.2421450000E+03 0.2374519803E+00
+5 0.7733490000E+02 0.4830339599E+00
+6 0.2624700000E+02 0.3398559718E+00
S 6
- 1 491.7650000 -0.0022974
- 2 116.9840000 -0.0307140
- 3 37.4153000 -0.1125280
- 4 13.7834000 0.0450160
- 5 5.4521500 0.5893530
- 6 2.2258800 0.4652060
-P 6
- 1 491.7650000 0.0039894
- 2 116.9840000 0.0303180
- 3 37.4153000 0.1298800
- 4 13.7834000 0.3279510
- 5 5.4521500 0.4535270
- 6 2.2258800 0.2521540
+1 0.4917650000E+03 -0.2297391417E-02
+2 0.1169840000E+03 -0.3071371894E-01
+3 0.3741530000E+02 -0.1125280694E+00
+4 0.1378340000E+02 0.4501632776E-01
+5 0.5452150000E+01 0.5893533634E+00
+6 0.2225880000E+01 0.4652062868E+00
S 3
- 1 3.1864900 -0.2518300
- 2 1.1442700 0.0615890
- 3 0.4203770 1.0601800
+1 0.3186490000E+01 -0.2518280280E+00
+2 0.1144270000E+01 0.6158925141E-01
+3 0.4203770000E+00 0.1060184328E+01
+S 1
+1 0.1426570000E+00 0.1000000000E+01
+S 1
+1 0.4830000000E-01 0.1000000000E+01
+P 6
+1 0.4917650000E+03 0.3989400879E-02
+2 0.1169840000E+03 0.3031770668E-01
+3 0.3741530000E+02 0.1298800286E+00
+4 0.1378340000E+02 0.3279510723E+00
+5 0.5452150000E+01 0.4535271000E+00
+6 0.2225880000E+01 0.2521540556E+00
P 3
- 1 3.1864900 -0.0142990
- 2 1.1442700 0.3235720
- 3 0.4203770 0.7435070
-S 1
- 1 0.1426570 1.0000000
+1 0.3186490000E+01 -0.1429931472E-01
+2 0.1144270000E+01 0.3235723331E+00
+3 0.4203770000E+00 0.7435077653E+00
P 1
- 1 0.1426570 1.0000000
-S 1
- 1 0.0483000 1.0000000
+1 0.1426570000E+00 0.1000000000E+01
P 1
- 1 0.0483000 1.0000000
+1 0.4830000000E-01 0.1000000000E+01
D 1
- 1 0.7500000 1.0000000
+1 0.7500000000E+00 1.0000000
ARGON
S 6
- 1 28348.3000000 0.00182526
- 2 4257.6200000 0.01396860
- 3 969.8570000 0.06870730
- 4 273.2630000 0.23620400
- 5 87.3695000 0.48221400
- 6 29.6867000 0.34204300
+1 0.2834830000E+05 0.1825260192E-02
+2 0.4257620000E+04 0.1396860147E-01
+3 0.9698570000E+03 0.6870730723E-01
+4 0.2732630000E+03 0.2362040249E+00
+5 0.8736950000E+02 0.4822140508E+00
+6 0.2968670000E+02 0.3420430360E+00
S 6
- 1 575.8910000 -0.0021597
- 2 136.8160000 -0.0290775
- 3 43.8098000 -0.1108270
- 4 16.2094000 0.0276999
- 5 6.4608400 0.5776130
- 6 2.6511400 0.4886880
-P 6
- 1 575.8910000 0.0038066
- 2 136.8160000 0.0292305
- 3 43.8098000 0.1264670
- 4 16.2094000 0.3235100
- 5 6.4608400 0.4548960
- 6 2.6511400 0.2566300
+1 0.5758910000E+03 -0.2159720895E-02
+2 0.1368160000E+03 -0.2907751206E-01
+3 0.4380980000E+02 -0.1108270460E+00
+4 0.1620940000E+02 0.2769991148E-01
+5 0.6460840000E+01 0.5776132395E+00
+6 0.2651140000E+01 0.4886882026E+00
S 3
- 1 3.8602800 -0.2555920
- 2 1.4137300 0.0378066
- 3 0.5166460 1.0805600
+1 0.3860280000E+01 -0.2555929604E+00
+2 0.1413730000E+01 0.3780674206E-01
+3 0.5166460000E+00 0.1080564060E+01
+S 1
+1 0.1738880000E+00 0.1000000000E+01
+S 1
+1 0.6000000000E-01 0.1000000000E+01
+P 6
+1 0.5758910000E+03 0.3806649842E-02
+2 0.1368160000E+03 0.2923049879E-01
+3 0.4380980000E+02 0.1264669948E+00
+4 0.1620940000E+02 0.3235099866E+00
+5 0.6460840000E+01 0.4548959811E+00
+6 0.2651140000E+01 0.2566299894E+00
P 3
- 1 3.8602800 -0.0159197
- 2 1.4137300 0.3246460
- 3 0.5166460 0.7439900
-S 1
- 1 0.1738880 1.0000000
+1 0.3860280000E+01 -0.1591969040E-01
+2 0.1413730000E+01 0.3246458042E+00
+3 0.5166460000E+00 0.7439895512E+00
P 1
- 1 0.1738880 1.0000000
-S 1
- 1 0.0600000 1.0000000
+1 0.1738880000E+00 0.1000000000E+01
P 1
- 1 0.0600000 1.0000000
+1 0.6000000000E-01 0.1000000000E+01
D 1
- 1 0.8500000 1.0000000
-
-POTASSIUM
-S 6
- 1 31594.4200000 1.828010E-03
- 2 4744.3300000 1.399403E-02
- 3 1080.4190000 6.887129E-02
- 4 304.2338000 2.369760E-01
- 5 97.2458600 4.829040E-01
- 6 33.0249500 3.404795E-01
-S 6
- 1 622.7625000 -0.0025030
- 2 147.8839000 -0.0331555
- 3 47.3273500 -0.1226387
- 4 17.5149500 0.0535364
- 5 6.9227220 0.6193860
- 6 2.7682770 0.4345878
-P 6
- 1 622.7625000 0.0040946
- 2 147.8839000 0.0314520
- 3 47.3273500 0.1351558
- 4 17.5149500 0.3390500
- 5 6.9227220 0.4629455
- 6 2.7682770 0.2242638
-S 6
- 1 11.8480200 0.0127769
- 2 4.0792110 0.2098767
- 3 1.7634810 -0.0030953
- 4 0.7889270 -0.5593884
- 5 0.3503870 -0.5134760
- 6 0.1463440 -0.0659803
-P 6
- 1 11.8480200 -0.0122138
- 2 4.0792110 -0.0069005
- 3 1.7634810 0.2007466
- 4 0.7889270 0.4281332
- 5 0.3503870 0.3970156
- 6 0.1463440 0.1104718
-S 3
- 1 0.7168010 -0.0523777
- 2 0.2337410 -0.2798503
- 3 0.0386750 1.1415470
-P 3
- 1 0.7168010 0.0316430
- 2 0.2337410 -0.0404616
- 3 0.0386750 1.0120290
-S 1
- 1 0.0165210 1.0000000
-P 1
- 1 0.0165210 1.0000000
-S 1
- 1 0.0047000 1.0000000
-P 1
- 1 0.0047000 1.0000000
-D 1
- 1 0.2000000 1.0000000
-
-CALCIUM
-S 6
- 1 35264.8600000 1.813501E-03
- 2 5295.5030000 1.388493E-02
- 3 1206.0200000 6.836162E-02
- 4 339.6839000 2.356188E-01
- 5 108.6264000 4.820639E-01
- 6 36.9210300 3.429819E-01
-S 6
- 1 706.3096000 0.0024482
- 2 167.8187000 0.0324150
- 3 53.8255800 0.1226219
- 4 20.0163800 -0.0431696
- 5 7.9702790 -0.6126995
- 6 3.2120590 -0.4487540
-P 6
- 1 706.3096000 0.0040204
- 2 167.8187000 0.0310060
- 3 53.8255800 0.1337279
- 4 20.0163800 0.3367983
- 5 7.9702790 0.4631281
- 6 3.2120590 0.2257532
-S 6
- 1 14.1951800 0.0108450
- 2 4.8808280 0.2088333
- 3 2.1603900 0.0315034
- 4 0.9878990 -0.5526518
- 5 0.4495170 -0.5437997
- 6 0.1873870 -0.0666934
-P 6
- 1 14.1951800 -0.0128962
- 2 4.8808280 -0.0102520
- 3 2.1603900 0.1959781
- 4 0.9878990 0.4357933
- 5 0.4495170 0.3996452
- 6 0.1873870 0.0971364
-S 3
- 1 1.0322710 -0.0443972
- 2 0.3811710 -0.3284563
- 3 0.0651310 1.1630100
-P 3
- 1 1.0322710 -0.4298621
- 2 0.3811710 0.0069358
- 3 0.0651310 0.9705933
-S 1
- 1 0.0260100 1.0000000
-P 1
- 1 0.0260100 1.0000000
-S 1
- 1 0.0071000 1.0000000
-P 1
- 1 0.0071000 1.0000000
-D 1
- 1 0.2000000 1.0000000
-
-
+1 0.8500000000E+00 1.0000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-31+g b/data/basis/6-31+g
index 83a112a2..915441f8 100644
--- a/data/basis/6-31+g
+++ b/data/basis/6-31+g
@@ -1,633 +1,542 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-31+G
+! Description: 6-31G + diffuse on heavy atoms
+! Role: orbital
+! Version: 1 (Data from Gaussian 09/GAMESS)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 18.7311370 0.03349460
- 2 2.8253937 0.23472695
- 3 0.6401217 0.81375733
+1 0.1873113696E+02 0.3349460434E-01
+2 0.2825394365E+01 0.2347269535E+00
+3 0.6401216923E+00 0.8137573261E+00
S 1
- 1 0.1612778 1.0000000
+1 0.1612777588E+00 1.0000000
HELIUM
S 3
- 1 38.4216340 0.0237660
- 2 5.7780300 0.1546790
- 3 1.2417740 0.4696300
+1 0.3842163400E+02 0.4013973935E-01
+2 0.5778030000E+01 0.2612460970E+00
+3 0.1241774000E+01 0.7931846246E+00
S 1
- 1 0.2979640 1.0000000
+1 0.2979640000E+00 1.0000000
LITHIUM
S 6
- 1 642.4189200 0.0021426
- 2 96.7985150 0.0162089
- 3 22.0911210 0.0773156
- 4 6.2010703 0.2457860
- 5 1.9351177 0.4701890
- 6 0.6367358 0.3454708
+1 0.6424189150E+03 0.2142607810E-02
+2 0.9679851530E+02 0.1620887150E-01
+3 0.2209112120E+02 0.7731557250E-01
+4 0.6201070250E+01 0.2457860520E+00
+5 0.1935117680E+01 0.4701890040E+00
+6 0.6367357890E+00 0.3454708450E+00
S 3
- 1 2.3249184 -0.0350917
- 2 0.6324306 -0.1912328
- 3 0.0790534 1.0839878
+1 0.2324918408E+01 -0.3509174574E-01
+2 0.6324303556E+00 -0.1912328431E+00
+3 0.7905343475E-01 0.1083987795E+01
+S 1
+1 0.3596197175E-01 0.1000000000E+01
+S 1
+1 0.7400000000E-02 0.1000000000E+01
P 3
- 1 2.3249184 0.0089415
- 2 0.6324306 0.1410095
- 3 0.0790534 0.9453637
-S 1
- 1 0.0359620 1.0000000
+1 0.2324918408E+01 0.8941508043E-02
+2 0.6324303556E+00 0.1410094640E+00
+3 0.7905343475E-01 0.9453636953E+00
P 1
- 1 0.0359620 1.0000000
-S 1
- 1 0.0074000 1.0000000
+1 0.3596197175E-01 0.1000000000E+01
P 1
- 1 0.0074000 1.0000000
+1 0.7400000000E-02 0.1000000000E+01
BERYLLIUM
S 6
- 1 1264.5857000 0.0019448
- 2 189.9368100 0.0148351
- 3 43.1590890 0.0720906
- 4 12.0986630 0.2371542
- 5 3.8063232 0.4691987
- 6 1.2728903 0.3565202
+1 0.1264585690E+04 0.1944757590E-02
+2 0.1899368060E+03 0.1483505200E-01
+3 0.4315908900E+02 0.7209054629E-01
+4 0.1209866270E+02 0.2371541500E+00
+5 0.3806323220E+01 0.4691986519E+00
+6 0.1272890300E+01 0.3565202279E+00
S 3
- 1 3.1964631 -0.1126487
- 2 0.7478133 -0.2295064
- 3 0.2199663 1.1869167
+1 0.3196463098E+01 -0.1126487285E+00
+2 0.7478133038E+00 -0.2295064079E+00
+3 0.2199663302E+00 0.1186916764E+01
+S 1
+1 0.8230990070E-01 0.1000000000E+01
+S 1
+1 0.2070000000E-01 0.1000000000E+01
P 3
- 1 3.1964631 0.0559802
- 2 0.7478133 0.2615506
- 3 0.2199663 0.7939723
-S 1
- 1 0.0823099 1.0000000
+1 0.3196463098E+01 0.5598019980E-01
+2 0.7478133038E+00 0.2615506110E+00
+3 0.2199663302E+00 0.7939723389E+00
P 1
- 1 0.0823099 1.0000000
-S 1
- 1 0.0207000 1.0000000
+1 0.8230990070E-01 0.1000000000E+01
P 1
- 1 0.0207000 1.0000000
+1 0.2070000000E-01 0.1000000000E+01
BORON
S 6
- 1 2068.8823000 0.0018663
- 2 310.6495700 0.0142515
- 3 70.6830330 0.0695516
- 4 19.8610800 0.2325729
- 5 6.2993048 0.4670787
- 6 2.1270270 0.3634314
+1 0.2068882250E+04 0.1866274590E-02
+2 0.3106495700E+03 0.1425148170E-01
+3 0.7068303300E+02 0.6955161850E-01
+4 0.1986108030E+02 0.2325729330E+00
+5 0.6299304840E+01 0.4670787120E+00
+6 0.2127026970E+01 0.3634314400E+00
S 3
- 1 4.7279710 -0.1303938
- 2 1.1903377 -0.1307889
- 3 0.3594117 1.1309444
+1 0.4727971071E+01 -0.1303937974E+00
+2 0.1190337736E+01 -0.1307889514E+00
+3 0.3594116829E+00 0.1130944484E+01
+S 1
+1 0.1267512469E+00 0.1000000000E+01
+S 1
+1 0.3150000000E-01 0.1000000000E+01
P 3
- 1 4.7279710 0.0745976
- 2 1.1903377 0.3078467
- 3 0.3594117 0.7434568
-S 1
- 1 0.1267512 1.0000000
+1 0.4727971071E+01 0.7459757992E-01
+2 0.1190337736E+01 0.3078466771E+00
+3 0.3594116829E+00 0.7434568342E+00
P 1
- 1 0.1267512 1.0000000
-S 1
- 1 0.0315000 1.0000000
+1 0.1267512469E+00 0.1000000000E+01
P 1
- 1 0.0315000 1.0000000
+1 0.3150000000E-01 0.1000000000E+01
CARBON
S 6
- 1 3047.5249000 0.0018347
- 2 457.3695100 0.0140373
- 3 103.9486900 0.0688426
- 4 29.2101550 0.2321844
- 5 9.2866630 0.4679413
- 6 3.1639270 0.3623120
+1 0.3047524880E+04 0.1834737132E-02
+2 0.4573695180E+03 0.1403732281E-01
+3 0.1039486850E+03 0.6884262226E-01
+4 0.2921015530E+02 0.2321844432E+00
+5 0.9286662960E+01 0.4679413484E+00
+6 0.3163926960E+01 0.3623119853E+00
S 3
- 1 7.8682724 -0.1193324
- 2 1.8812885 -0.1608542
- 3 0.5442493 1.1434564
+1 0.7868272350E+01 -0.1193324198E+00
+2 0.1881288540E+01 -0.1608541517E+00
+3 0.5442492580E+00 0.1143456438E+01
+S 1
+1 0.1687144782E+00 0.1000000000E+01
+S 1
+1 0.4380000000E-01 0.1000000000E+01
P 3
- 1 7.8682724 0.0689991
- 2 1.8812885 0.3164240
- 3 0.5442493 0.7443083
-S 1
- 1 0.1687144 1.0000000
+1 0.7868272350E+01 0.6899906659E-01
+2 0.1881288540E+01 0.3164239610E+00
+3 0.5442492580E+00 0.7443082909E+00
P 1
- 1 0.1687144 1.0000000
-S 1
- 1 0.0438000 1.0000000
+1 0.1687144782E+00 0.1000000000E+01
P 1
- 1 0.0438000 1.0000000
+1 0.4380000000E-01 0.1000000000E+01
NITROGEN
S 6
- 1 4173.5110000 0.0018348
- 2 627.4579000 0.0139950
- 3 142.9021000 0.0685870
- 4 40.2343300 0.2322410
- 5 12.8202100 0.4690700
- 6 4.3904370 0.3604550
+1 0.4173511460E+04 0.1834772160E-02
+2 0.6274579110E+03 0.1399462700E-01
+3 0.1429020930E+03 0.6858655181E-01
+4 0.4023432930E+02 0.2322408730E+00
+5 0.1282021290E+02 0.4690699481E+00
+6 0.4390437010E+01 0.3604551991E+00
S 3
- 1 11.6263580 -0.1149610
- 2 2.7162800 -0.1691180
- 3 0.7722180 1.1458520
+1 0.1162636186E+02 -0.1149611817E+00
+2 0.2716279807E+01 -0.1691174786E+00
+3 0.7722183966E+00 0.1145851947E+01
+S 1
+1 0.2120314975E+00 0.1000000000E+01
+S 1
+1 0.6390000000E-01 0.1000000000E+01
P 3
- 1 11.6263580 0.0675800
- 2 2.7162800 0.3239070
- 3 0.7722180 0.7408950
-S 1
- 1 0.2120313 1.0000000
+1 0.1162636186E+02 0.6757974388E-01
+2 0.2716279807E+01 0.3239072959E+00
+3 0.7722183966E+00 0.7408951398E+00
P 1
- 1 0.2120313 1.0000000
-S 1
- 1 0.0639000 1.0000000
+1 0.2120314975E+00 0.1000000000E+01
P 1
- 1 0.0639000 1.0000000
+1 0.6390000000E-01 0.1000000000E+01
OXYGEN
S 6
- 1 5484.6717000 0.0018311
- 2 825.2349500 0.0139501
- 3 188.0469600 0.0684451
- 4 52.9645000 0.2327143
- 5 16.8975700 0.4701930
- 6 5.7996353 0.3585209
+1 0.5484671660E+04 0.1831074430E-02
+2 0.8252349460E+03 0.1395017220E-01
+3 0.1880469580E+03 0.6844507810E-01
+4 0.5296450000E+02 0.2327143360E+00
+5 0.1689757040E+02 0.4701928980E+00
+6 0.5799635340E+01 0.3585208530E+00
S 3
- 1 15.5396160 -0.1107775
- 2 3.5999336 -0.1480263
- 3 1.0137618 1.1307670
+1 0.1553961625E+02 -0.1107775495E+00
+2 0.3599933586E+01 -0.1480262627E+00
+3 0.1013761750E+01 0.1130767015E+01
+S 1
+1 0.2700058226E+00 0.1000000000E+01
+S 1
+1 0.8450000000E-01 0.1000000000E+01
P 3
- 1 15.5396160 0.0708743
- 2 3.5999336 0.3397528
- 3 1.0137618 0.7271586
-S 1
- 1 0.2700058 1.0000000
+1 0.1553961625E+02 0.7087426823E-01
+2 0.3599933586E+01 0.3397528391E+00
+3 0.1013761750E+01 0.7271585773E+00
P 1
- 1 0.2700058 1.0000000
-S 1
- 1 0.0845000 1.0000000
+1 0.2700058226E+00 0.1000000000E+01
P 1
- 1 0.0845000 1.0000000
+1 0.8450000000E-01 0.1000000000E+01
FLUORINE
S 6
- 1 7001.7130900 0.0018196169
- 2 1051.3660900 0.0139160796
- 3 239.2856900 0.0684053245
- 4 67.3974453 0.233185760
- 5 21.5199573 0.471267439
- 6 7.40310130 0.356618546
+1 0.7001713090E+04 0.1819616901E-02
+2 0.1051366090E+04 0.1391607961E-01
+3 0.2392856900E+03 0.6840532453E-01
+4 0.6739744530E+02 0.2331857601E+00
+5 0.2151995730E+02 0.4712674392E+00
+6 0.7403101300E+01 0.3566185462E+00
S 3
- 1 20.8479528 -0.108506975
- 2 4.80830834 -0.146451658
- 3 1.34406986 1.128688580
+1 0.2084795280E+02 -0.1085069751E+00
+2 0.4808308340E+01 -0.1464516581E+00
+3 0.1344069860E+01 0.1128688581E+01
+S 1
+1 0.3581513930E+00 0.1000000000E+01
+S 1
+1 0.1076000000E+00 0.1000000000E+01
P 3
- 1 20.8479528 0.0716287243
- 2 4.80830834 0.3459121030
- 3 1.34406986 0.7224699570
-S 1
- 1 0.358151393 1.0000000
+1 0.2084795280E+02 0.7162872424E-01
+2 0.4808308340E+01 0.3459121027E+00
+3 0.1344069860E+01 0.7224699564E+00
P 1
- 1 0.358151393 1.0000000
-S 1
- 1 0.1076000 1.0000000
+1 0.3581513930E+00 0.1000000000E+01
P 1
- 1 0.1076000 1.0000000
+1 0.1076000000E+00 0.1000000000E+01
NEON
S 6
- 1 8425.8515300 0.0018843481
- 2 1268.5194000 0.0143368994
- 3 289.6214140 0.0701096233
- 4 81.8590040 0.2373732660
- 5 26.2515079 0.4730071260
- 6 9.09472051 0.3484012410
+1 0.8425851530E+04 0.1884348050E-02
+2 0.1268519400E+04 0.1433689940E-01
+3 0.2896214140E+03 0.7010962331E-01
+4 0.8185900400E+02 0.2373732660E+00
+5 0.2625150790E+02 0.4730071261E+00
+6 0.9094720510E+01 0.3484012410E+00
S 3
- 1 26.5321310 -0.107118287
- 2 6.10175501 -0.146163821
- 3 1.69627153 1.127773500
+1 0.2653213100E+02 -0.1071182872E+00
+2 0.6101755010E+01 -0.1461638213E+00
+3 0.1696271530E+01 0.1127773503E+01
+S 1
+1 0.4458187000E+00 0.1000000000E+01
+S 1
+1 0.1300000000E+00 0.1000000000E+01
P 3
- 1 26.5321310 0.0719095885
- 2 6.10175501 0.3495133720
- 3 1.69627153 0.7199405120
-S 1
- 1 0.44581870 1.0000000
+1 0.2653213100E+02 0.7190958851E-01
+2 0.6101755010E+01 0.3495133720E+00
+3 0.1696271530E+01 0.7199405121E+00
P 1
- 1 0.44581870 1.0000000
-S 1
- 1 0.1300000 1.0000000
+1 0.4458187000E+00 0.1000000000E+01
P 1
- 1 0.1300000 1.0000000
+1 0.1300000000E+00 0.1000000000E+01
SODIUM
S 6
- 1 9993.2000000 0.0019377
- 2 1499.8900000 0.0148070
- 3 341.9510000 0.0727060
- 4 94.6797000 0.2526290
- 5 29.7345000 0.4932420
- 6 10.0063000 0.3131690
+1 0.9993200000E+04 0.1937659277E-02
+2 0.1499890000E+04 0.1480699448E-01
+3 0.3419510000E+03 0.7270547288E-01
+4 0.9467960000E+02 0.2526289058E+00
+5 0.2973450000E+02 0.4932418160E+00
+6 0.1000630000E+02 0.3131688832E+00
S 6
- 1 150.9630000 -0.0035421
- 2 35.5878000 -0.0439590
- 3 11.1683000 -0.1097521
- 4 3.9020100 0.1873980
- 5 1.3817700 0.6466990
- 6 0.4663820 0.3060580
-P 6
- 1 150.9630000 0.0050017
- 2 35.5878000 0.0355110
- 3 11.1683000 0.1428250
- 4 3.9020100 0.3386200
- 5 1.3817700 0.4515790
- 6 0.4663820 0.2732710
+1 0.1509630000E+03 -0.3542083504E-02
+2 0.3558780000E+02 -0.4395884348E-01
+3 0.1116830000E+02 -0.1097521086E+00
+4 0.3902010000E+01 0.1873981854E+00
+5 0.1381770000E+01 0.6466996397E+00
+6 0.4663820000E+00 0.3060583027E+00
S 3
- 1 0.4979660 -0.2485030
- 2 0.0843530 -0.1317040
- 3 0.0666350 1.2335200
+1 0.4979660000E+00 -0.2485031593E+00
+2 0.8435290000E-01 -0.1317040844E+00
+3 0.6663500000E-01 0.1233520791E+01
+S 1
+1 0.2595440000E-01 0.1000000000E+01
+S 1
+1 0.7600000000E-02 0.1000000000E+01
+P 6
+1 0.1509630000E+03 0.5001659710E-02
+2 0.3558780000E+02 0.3551089794E-01
+3 0.1116830000E+02 0.1428249917E+00
+4 0.3902010000E+01 0.3386199803E+00
+5 0.1381770000E+01 0.4515789738E+00
+6 0.4663820000E+00 0.2732709841E+00
P 3
- 1 0.4979660 -0.0230230
- 2 0.0843530 0.9503590
- 3 0.0666350 0.0598580
-S 1
- 1 0.0259544 1.0000000
+1 0.4979660000E+00 -0.2302250043E-01
+2 0.8435290000E-01 0.9503590176E+00
+3 0.6663500000E-01 0.5985790111E-01
P 1
- 1 0.0259544 1.0000000
-S 1
- 1 0.0076000 1.0000000
+1 0.2595440000E-01 0.1000000000E+01
P 1
- 1 0.0076000 1.0000000
+1 0.7600000000E-02 0.1000000000E+01
MAGNESIUM
S 6
- 1 11722.8000000 0.0019778
- 2 1759.9300000 0.0151140
- 3 400.8460000 0.0739110
- 4 112.8070000 0.2491910
- 5 35.9997000 0.4879280
- 6 12.1828000 0.3196620
+1 0.1172280000E+05 0.1977829317E-02
+2 0.1759930000E+04 0.1511399478E-01
+3 0.4008460000E+03 0.7391077448E-01
+4 0.1128070000E+03 0.2491909140E+00
+5 0.3599970000E+02 0.4879278316E+00
+6 0.1218280000E+02 0.3196618896E+00
S 6
- 1 189.1800000 -0.0032372
- 2 45.2119000 -0.0410080
- 3 14.3563000 -0.1126000
-P 6
- 1 189.1800000 0.0049281
- 2 45.2119000 0.0349890
- 3 14.3563000 0.1407250
- 4 5.1388600 0.1486330 0.3336420
- 5 1.9065200 0.6164970 0.4449400
- 6 0.7058870 0.3648290 0.2692540
+1 0.1891800000E+03 -0.3237170471E-02
+2 0.4521190000E+02 -0.4100790597E-01
+3 0.1435630000E+02 -0.1126000164E+00
+4 0.5138860000E+01 0.1486330216E+00
+5 0.1906520000E+01 0.6164970898E+00
+6 0.7058870000E+00 0.3648290531E+00
S 3
- 1 0.9293400 -0.2122900
- 2 0.2690350 -0.1079850
- 3 0.1173790 1.1758400
+1 0.9293400000E+00 -0.2122908985E+00
+2 0.2690350000E+00 -0.1079854570E+00
+3 0.1173790000E+00 0.1175844977E+01
+S 1
+1 0.4210610000E-01 0.1000000000E+01
+S 1
+1 0.1460000000E-01 0.1000000000E+01
+P 6
+1 0.1891800000E+03 0.4928129921E-02
+2 0.4521190000E+02 0.3498879944E-01
+3 0.1435630000E+02 0.1407249977E+00
+4 0.5138860000E+01 0.3336419947E+00
+5 0.1906520000E+01 0.4449399929E+00
+6 0.7058870000E+00 0.2692539957E+00
P 3
- 1 0.9293400 -0.0224190
- 2 0.2690350 0.1922700
- 3 0.1173790 0.8461810
-S 1
- 1 0.0421061 1.0000000
+1 0.9293400000E+00 -0.2241918123E-01
+2 0.2690350000E+00 0.1922708390E+00
+3 0.1173790000E+00 0.8461802916E+00
P 1
- 1 0.0421061 1.0000000
-S 1
- 1 0.0146000 1.0000000
+1 0.4210610000E-01 0.1000000000E+01
P 1
- 1 0.0146000 1.0000000
+1 0.1460000000E-01 0.1000000000E+01
ALUMINUM
S 6
- 1 13983.1000000 0.00194267
- 2 2098.7500000 0.0148599
- 3 477.7050000 0.0728494
- 4 134.3600000 0.2468300
- 5 42.8709000 0.4872580
- 6 14.5189000 0.3234960
+1 0.1398310000E+05 0.1942669947E-02
+2 0.2098750000E+04 0.1485989959E-01
+3 0.4777050000E+03 0.7284939800E-01
+4 0.1343600000E+03 0.2468299932E+00
+5 0.4287090000E+02 0.4872579866E+00
+6 0.1451890000E+02 0.3234959911E+00
S 6
- 1 239.6680000 -0.00292619
- 2 57.4419000 -0.0374080
- 3 18.2859000 -0.1144870
- 4 6.5991400 0.1156350
- 5 2.4904900 0.6125950
- 6 0.9445400 0.3937990
-P 6
- 1 239.6680000 0.00460285
- 2 57.4419000 0.0331990
- 3 18.2859000 0.1362820
- 4 6.5991400 0.3304760
- 5 2.4904900 0.4491460
- 6 0.9445400 0.2657040
+1 0.2396680000E+03 -0.2926190028E-02
+2 0.5744190000E+02 -0.3740830036E-01
+3 0.1828590000E+02 -0.1144870011E+00
+4 0.6599140000E+01 0.1156350011E+00
+5 0.2490490000E+01 0.6125950058E+00
+6 0.9445450000E+00 0.3937990037E+00
S 3
- 1 1.2779000 -0.2276060
- 2 0.3975900 0.00144583
- 3 0.1600950 1.0927900
+1 0.1277900000E+01 -0.2276069245E+00
+2 0.3975900000E+00 0.1445835873E-02
+3 0.1600950000E+00 0.1092794439E+01
+S 1
+1 0.5565770000E-01 0.1000000000E+01
+S 1
+1 0.3180000000E-01 0.1000000000E+01
+P 6
+1 0.2396680000E+03 0.4602845582E-02
+2 0.5744190000E+02 0.3319896813E-01
+3 0.1828590000E+02 0.1362818692E+00
+4 0.6599140000E+01 0.3304756828E+00
+5 0.2490490000E+01 0.4491455689E+00
+6 0.9445450000E+00 0.2657037450E+00
P 3
- 1 1.2779000 -0.0175130
- 2 0.3975900 0.2445330
- 3 0.1600950 0.8049340
-S 1
- 1 0.0556577 1.0000000
+1 0.1277900000E+01 -0.1751260189E-01
+2 0.3975900000E+00 0.2445330264E+00
+3 0.1600950000E+00 0.8049340867E+00
P 1
- 1 0.0556577 1.0000000
-S 1
- 1 0.0318000 1.0000000
+1 0.5565770000E-01 0.1000000000E+01
P 1
- 1 0.0318000 1.0000000
+1 0.3180000000E-01 0.1000000000E+01
SILICON
S 6
- 1 16115.9000000 0.00195948
- 2 2425.5800000 0.01492880
- 3 553.8670000 0.07284780
- 4 156.3400000 0.24613000
- 5 50.0683000 0.48591400
- 6 17.0178000 0.32500200
+1 0.1611590000E+05 0.1959480216E-02
+2 0.2425580000E+04 0.1492880164E-01
+3 0.5538670000E+03 0.7284780801E-01
+4 0.1563400000E+03 0.2461300271E+00
+5 0.5006830000E+02 0.4859140535E+00
+6 0.1701780000E+02 0.3250020358E+00
S 6
- 1 292.7180000 -0.00278094
- 2 69.8731000 -0.03571460
- 3 22.3363000 -0.11498500
- 4 8.1503900 0.09356340
- 5 3.1345800 0.60301700
- 6 1.2254300 0.41895900
-P 6
- 1 292.7180000 0.00443826
- 2 69.8731000 0.03266790
- 3 22.3363000 0.13472100
- 4 8.1503900 0.32867800
- 5 3.1345800 0.44964000
- 6 1.2254300 0.26137200
+1 0.2927180000E+03 -0.2780941415E-02
+2 0.6987310000E+02 -0.3571461817E-01
+3 0.2233630000E+02 -0.1149850585E+00
+4 0.8150390000E+01 0.9356344760E-01
+5 0.3134580000E+01 0.6030173068E+00
+6 0.1225430000E+01 0.4189592131E+00
S 3
- 1 1.7273800 -0.24463000
- 2 0.5729220 0.00431572
- 3 0.2221920 1.09818000
+1 0.1727380000E+01 -0.2446310042E+00
+2 0.5729220000E+00 0.4315737717E-02
+3 0.2221920000E+00 0.1098184508E+01
+S 1
+1 0.7783690000E-01 0.1000000000E+01
+S 1
+1 0.3310000000E-01 0.1000000000E+01
+P 6
+1 0.2927180000E+03 0.4438264521E-02
+2 0.6987310000E+02 0.3266793328E-01
+3 0.2233630000E+02 0.1347211372E+00
+4 0.8150390000E+01 0.3286783348E+00
+5 0.3134580000E+01 0.4496404580E+00
+6 0.1225430000E+01 0.2613722662E+00
P 3
- 1 1.7273800 -0.01779510
- 2 0.5729220 0.25353900
- 3 0.2221920 0.80066900
-S 1
- 1 0.0778369 1.00000000
+1 0.1727380000E+01 -0.1779510605E-01
+2 0.5729220000E+00 0.2535390863E+00
+3 0.2221920000E+00 0.8006692724E+00
P 1
- 1 0.0778369 1.00000000
-S 1
- 1 0.0331000 1.0000000
+1 0.7783690000E-01 0.1000000000E+01
P 1
- 1 0.0331000 1.0000000
+1 0.3310000000E-01 0.1000000000E+01
-PHOSPHOROUS
+PHOSPHORUS
S 6
- 1 19413.3000000 0.0018516
- 2 2909.4200000 0.0142062
- 3 661.3640000 0.0699995
- 4 185.7590000 0.2400790
- 5 59.1943000 0.4847620
- 6 20.0310000 0.3352000
+1 0.1941330000E+05 0.1851598923E-02
+2 0.2909420000E+04 0.1420619174E-01
+3 0.6613640000E+03 0.6999945928E-01
+4 0.1857590000E+03 0.2400788603E+00
+5 0.5919430000E+02 0.4847617180E+00
+6 0.2003100000E+02 0.3351998050E+00
S 6
- 1 339.4780000 -0.00278217
- 2 81.0101000 -0.0360499
- 3 25.8780000 -0.1166310
- 4 9.4522100 0.0968328
- 5 3.6656600 0.6144180
- 6 1.4674600 0.4037980
-P 6
- 1 339.4780000 0.00456462
- 2 81.0101000 0.03369360
- 3 25.8780000 0.13975500
- 4 9.4522100 0.33936200
- 5 3.6656600 0.45092100
- 6 1.4674600 0.23858600
+1 0.3394780000E+03 -0.2782170105E-02
+2 0.8101010000E+02 -0.3604990135E-01
+3 0.2587800000E+02 -0.1166310044E+00
+4 0.9452210000E+01 0.9683280364E-01
+5 0.3665660000E+01 0.6144180231E+00
+6 0.1467460000E+01 0.4037980152E+00
S 3
- 1 2.1562300 -0.2529230
- 2 0.7489970 0.0328517
- 3 0.2831450 1.0812500
+1 0.2156230000E+01 -0.2529241139E+00
+2 0.7489970000E+00 0.3285184468E-01
+3 0.2831450000E+00 0.1081254762E+01
+S 1
+1 0.9983170000E-01 0.1000000000E+01
+S 1
+1 0.3480000000E-01 0.1000000000E+01
+P 6
+1 0.3394780000E+03 0.4564616191E-02
+2 0.8101010000E+02 0.3369357188E-01
+3 0.2587800000E+02 0.1397548834E+00
+4 0.9452210000E+01 0.3393617168E+00
+5 0.3665660000E+01 0.4509206237E+00
+6 0.1467460000E+01 0.2385858009E+00
P 3
- 1 2.1562300 -0.01776530
- 2 0.7489970 0.27405800
- 3 0.2831450 0.78542100
-S 1
- 1 0.0998317 1.0000000
+1 0.2156230000E+01 -0.1776531273E-01
+2 0.7489970000E+00 0.2740581964E+00
+3 0.2831450000E+00 0.7854215630E+00
P 1
- 1 0.0998317 1.0000000
-S 1
- 1 0.0348000 1.0000000
+1 0.9983170000E-01 0.1000000000E+01
P 1
- 1 0.0348000 1.0000000
+1 0.3480000000E-01 0.1000000000E+01
SULFUR
S 6
- 1 21917.1000000 0.0018690
- 2 3301.4900000 0.0142300
- 3 754.1460000 0.0696960
- 4 212.7110000 0.2384870
- 5 67.9896000 0.4833070
- 6 23.0515000 0.3380740
+1 0.2191710000E+05 0.1869240849E-02
+2 0.3301490000E+04 0.1423030646E-01
+3 0.7541460000E+03 0.6969623166E-01
+4 0.2127110000E+03 0.2384871083E+00
+5 0.6798960000E+02 0.4833072195E+00
+6 0.2305150000E+02 0.3380741536E+00
S 6
- 1 423.7350000 -0.0023767
- 2 100.7100000 -0.0316930
- 3 32.1599000 -0.1133170
- 4 11.8079000 0.0560900
- 5 4.6311000 0.5922550
- 6 1.8702500 0.4550060
-P 6
- 1 423.7350000 0.0040610
- 2 100.7100000 0.0306810
- 3 32.1599000 0.1304520
- 4 11.8079000 0.3272050
- 5 4.6311000 0.4528510
- 6 1.8702500 0.2560420
+1 0.4237350000E+03 -0.2376770499E-02
+2 0.1007100000E+03 -0.3169300665E-01
+3 0.3215990000E+02 -0.1133170238E+00
+4 0.1180790000E+02 0.5609001177E-01
+5 0.4631100000E+01 0.5922551243E+00
+6 0.1870250000E+01 0.4550060955E+00
S 3
- 1 2.6158400 -0.2503740
- 2 0.9221670 0.0669570
- 3 0.3412870 1.0545100
+1 0.2615840000E+01 -0.2503731142E+00
+2 0.9221670000E+00 0.6695676310E-01
+3 0.3412870000E+00 0.1054506269E+01
+S 1
+1 0.1171670000E+00 0.1000000000E+01
+S 1
+1 0.4050000000E-01 0.1000000000E+01
+P 6
+1 0.4237350000E+03 0.4061009982E-02
+2 0.1007100000E+03 0.3068129986E-01
+3 0.3215990000E+02 0.1304519994E+00
+4 0.1180790000E+02 0.3272049985E+00
+5 0.4631100000E+01 0.4528509980E+00
+6 0.1870250000E+01 0.2560419989E+00
P 3
- 1 2.6158400 -0.0145110
- 2 0.9221670 0.3102630
- 3 0.3412870 0.7544830
-S 1
- 1 0.1171670 1.0000000
+1 0.2615840000E+01 -0.1451048955E-01
+2 0.9221670000E+00 0.3102627765E+00
+3 0.3412870000E+00 0.7544824565E+00
P 1
- 1 0.1171670 1.0000000
-S 1
- 1 0.0405000 1.0000000
+1 0.1171670000E+00 0.1000000000E+01
P 1
- 1 0.0405000 1.0000000
+1 0.4050000000E-01 0.1000000000E+01
CHLORINE
S 6
- 1 25180.1000000 0.0018330
- 2 3780.3500000 0.0140340
- 3 860.4740000 0.0690970
- 4 242.1450000 0.2374520
- 5 77.3349000 0.4830340
- 6 26.2470000 0.3398560
+1 0.2518010000E+05 0.1832959848E-02
+2 0.3780350000E+04 0.1403419883E-01
+3 0.8604740000E+03 0.6909739426E-01
+4 0.2421450000E+03 0.2374519803E+00
+5 0.7733490000E+02 0.4830339599E+00
+6 0.2624700000E+02 0.3398559718E+00
S 6
- 1 491.7650000 -0.0022974
- 2 116.9840000 -0.0307140
- 3 37.4153000 -0.1125280
- 4 13.7834000 0.0450160
- 5 5.4521500 0.5893530
- 6 2.2258800 0.4652060
-P 6
- 1 491.7650000 0.0039894
- 2 116.9840000 0.0303180
- 3 37.4153000 0.1298800
- 4 13.7834000 0.3279510
- 5 5.4521500 0.4535270
- 6 2.2258800 0.2521540
+1 0.4917650000E+03 -0.2297391417E-02
+2 0.1169840000E+03 -0.3071371894E-01
+3 0.3741530000E+02 -0.1125280694E+00
+4 0.1378340000E+02 0.4501632776E-01
+5 0.5452150000E+01 0.5893533634E+00
+6 0.2225880000E+01 0.4652062868E+00
S 3
- 1 3.1864900 -0.2518300
- 2 1.1442700 0.0615890
- 3 0.4203770 1.0601800
+1 0.3186490000E+01 -0.2518280280E+00
+2 0.1144270000E+01 0.6158925141E-01
+3 0.4203770000E+00 0.1060184328E+01
+S 1
+1 0.1426570000E+00 0.1000000000E+01
+S 1
+1 0.4830000000E-01 0.1000000000E+01
+P 6
+1 0.4917650000E+03 0.3989400879E-02
+2 0.1169840000E+03 0.3031770668E-01
+3 0.3741530000E+02 0.1298800286E+00
+4 0.1378340000E+02 0.3279510723E+00
+5 0.5452150000E+01 0.4535271000E+00
+6 0.2225880000E+01 0.2521540556E+00
P 3
- 1 3.1864900 -0.0142990
- 2 1.1442700 0.3235720
- 3 0.4203770 0.7435070
-S 1
- 1 0.1426570 1.0000000
+1 0.3186490000E+01 -0.1429931472E-01
+2 0.1144270000E+01 0.3235723331E+00
+3 0.4203770000E+00 0.7435077653E+00
P 1
- 1 0.1426570 1.0000000
-S 1
- 1 0.0483000 1.0000000
+1 0.1426570000E+00 0.1000000000E+01
P 1
- 1 0.0483000 1.0000000
+1 0.4830000000E-01 0.1000000000E+01
ARGON
S 6
- 1 28348.3000000 0.00182526
- 2 4257.6200000 0.01396860
- 3 969.8570000 0.06870730
- 4 273.2630000 0.23620400
- 5 87.3695000 0.48221400
- 6 29.6867000 0.34204300
+1 0.2834830000E+05 0.1825260192E-02
+2 0.4257620000E+04 0.1396860147E-01
+3 0.9698570000E+03 0.6870730723E-01
+4 0.2732630000E+03 0.2362040249E+00
+5 0.8736950000E+02 0.4822140508E+00
+6 0.2968670000E+02 0.3420430360E+00
S 6
- 1 575.8910000 -0.00215972
- 2 136.8160000 -0.02907750
- 3 43.8098000 -0.11082700
- 4 16.2094000 0.02769990
- 5 6.4608400 0.57761300
- 6 2.6511400 0.48868800
-P 6
- 1 575.8910000 0.00380665
- 2 136.8160000 0.02923050
- 3 43.8098000 0.12646700
- 4 16.2094000 0.32351000
- 5 6.4608400 0.45489600
- 6 2.6511400 0.25663000
+1 0.5758910000E+03 -0.2159720895E-02
+2 0.1368160000E+03 -0.2907751206E-01
+3 0.4380980000E+02 -0.1108270460E+00
+4 0.1620940000E+02 0.2769991148E-01
+5 0.6460840000E+01 0.5776132395E+00
+6 0.2651140000E+01 0.4886882026E+00
S 3
- 1 3.8602800 -0.2555920
- 2 1.4137300 0.0378066
- 3 0.5166460 1.0805600
+1 0.3860280000E+01 -0.2555929604E+00
+2 0.1413730000E+01 0.3780674206E-01
+3 0.5166460000E+00 0.1080564060E+01
+S 1
+1 0.1738880000E+00 0.1000000000E+01
+S 1
+1 0.6000000000E-01 0.1000000000E+01
+P 6
+1 0.5758910000E+03 0.3806649842E-02
+2 0.1368160000E+03 0.2923049879E-01
+3 0.4380980000E+02 0.1264669948E+00
+4 0.1620940000E+02 0.3235099866E+00
+5 0.6460840000E+01 0.4548959811E+00
+6 0.2651140000E+01 0.2566299894E+00
P 3
- 1 3.8602800 -0.01591970
- 2 1.4137300 0.32464600
- 3 0.5166460 0.74399000
-S 1
- 1 0.1738880 1.0000000
+1 0.3860280000E+01 -0.1591969040E-01
+2 0.1413730000E+01 0.3246458042E+00
+3 0.5166460000E+00 0.7439895512E+00
P 1
- 1 0.1738880 1.0000000
-S 1
- 1 0.0600000 1.0000000
+1 0.1738880000E+00 0.1000000000E+01
P 1
- 1 0.0600000 1.0000000
-
-POTASSIUM
-S 6
- 1 31594.4200000 1.828010E-03
- 2 4744.3300000 1.399403E-02
- 3 1080.4190000 6.887129E-02
- 4 304.2338000 2.369760E-01
- 5 97.2458600 4.829040E-01
- 6 33.0249500 3.404795E-01
-S 6
- 1 622.7625000 -2.502976E-03
- 2 147.8839000 -3.315550E-02
- 3 47.3273500 -1.226387E-01
- 4 17.5149500 5.353643E-02
- 5 6.9227220 6.193860E-01
- 6 2.7682770 4.345878E-01
-P 6
- 1 622.7625000 4.094637E-03
- 2 147.8839000 3.145199E-02
- 3 47.3273500 1.351558E-01
- 4 17.5149500 3.390500E-01
- 5 6.9227220 4.629455E-01
- 6 2.7682770 2.242638E-01
-S 6
- 1 11.8480200 1.277689E-02
- 2 4.0792110 2.098767E-01
- 3 1.7634810 -3.095274E-03
- 4 0.7889270 -5.593884E-01
- 5 0.3503870 -5.134760E-01
- 6 0.1463440 -6.598035E-02
-P 6
- 1 11.8480200 -1.221377E-02
- 2 4.0792110 -6.900537E-03
- 3 1.7634810 2.007466E-01
- 4 0.7889270 4.281332E-01
- 5 0.3503870 3.970156E-01
- 6 0.1463440 1.104718E-01
-S 3
- 1 0.7168010 -5.237772E-02
- 2 0.2337410 -2.798503E-01
- 3 0.0386750 1.141547E+00
-P 3
- 1 0.7168010 0.0316430
- 2 0.2337410 -0.0404616
- 3 0.0386750 1.0120290
-S 1
- 1 0.0165210 1.000000E+00
-P 1
- 1 0.0165210 1.000000E+00
-S 1
- 1 0.0047000 1.0000000
-P 1
- 1 0.0047000 1.0000000
-
-CALCIUM
-S 6
- 1 35264.8600000 1.813501E-03
- 2 5295.5030000 1.388493E-02
- 3 1206.0200000 6.836162E-02
- 4 339.6839000 2.356188E-01
- 5 108.6264000 4.820639E-01
- 6 36.9210300 3.429819E-01
-S 6
- 1 706.3096000 2.448225E-03
- 2 167.8187000 3.241504E-02
- 3 53.8255800 1.226219E-01
- 4 20.0163800 -4.316965E-02
- 5 7.9702790 -6.126995E-01
- 6 3.2120590 -4.487540E-01
-P 6
- 1 706.3096000 4.020371E-03
- 2 167.8187000 3.100601E-02
- 3 53.8255800 1.337279E-01
- 4 20.0163800 3.367983E-01
- 5 7.9702790 4.631281E-01
- 6 3.2120590 2.257532E-01
-S 6
- 1 14.1951800 1.084500E-02
- 2 4.8808280 2.088333E-01
- 3 2.1603900 3.150338E-02
- 4 0.9878990 -5.526518E-01
- 5 0.4495170 -5.437997E-01
- 6 0.1873870 -6.669342E-02
-P 6
- 1 14.1951800 -1.289621E-02
- 2 4.8808280 -1.025198E-02
- 3 2.1603900 1.959781E-01
- 4 0.9878990 4.357933E-01
- 5 0.4495170 3.996452E-01
- 6 0.1873870 9.713636E-02
-S 3
- 1 1.0322710 -4.439720E-02
- 2 0.3811710 -3.284563E-01
- 3 0.0651310 1.163010E+00
-P 3
- 1 1.0322710 -0.4298621
- 2 0.3811710 0.006935829
- 3 0.0651310 0.9705933
-S 1
- 1 0.0260100 1.000000E+00
-P 1
- 1 0.0260100 1.000000E+00
-S 1
- 1 0.0071000 1.0000000
-P 1
- 1 0.0071000 1.0000000
-
-
-
+1 0.6000000000E-01 0.1000000000E+01
+$END
\ No newline at end of file
diff --git a/data/basis/6-31+g_star b/data/basis/6-31+g_star
index bc112c64..5f1920e7 100644
--- a/data/basis/6-31+g_star
+++ b/data/basis/6-31+g_star
@@ -1,3 +1,18 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-31+G*
+! Description: 6-31G + diffuse and polarization functions on heavy
+! atoms
+! Role: orbital
+! Version: 1 (Data from Gaussian 09/GAMESS)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
1 0.1873113696E+02 0.3349460434E-01
@@ -16,656 +31,545 @@ S 1
LITHIUM
S 6
- 1 642.4189200 0.0021426
- 2 96.7985150 0.0162089
- 3 22.0911210 0.0773156
- 4 6.2010703 0.2457860
- 5 1.9351177 0.4701890
- 6 0.6367358 0.3454708
+1 0.6424189150E+03 0.2142607810E-02
+2 0.9679851530E+02 0.1620887150E-01
+3 0.2209112120E+02 0.7731557250E-01
+4 0.6201070250E+01 0.2457860520E+00
+5 0.1935117680E+01 0.4701890040E+00
+6 0.6367357890E+00 0.3454708450E+00
S 3
- 1 2.3249184 -0.0350917
- 2 0.6324306 -0.1912328
- 3 0.0790534 1.0839878
+1 0.2324918408E+01 -0.3509174574E-01
+2 0.6324303556E+00 -0.1912328431E+00
+3 0.7905343475E-01 0.1083987795E+01
+S 1
+1 0.3596197175E-01 0.1000000000E+01
+S 1
+1 0.7400000000E-02 0.1000000000E+01
P 3
- 1 2.3249184 0.0089415
- 2 0.6324306 0.1410095
- 3 0.0790534 0.9453637
-S 1
- 1 0.0359620 1.0000000
+1 0.2324918408E+01 0.8941508043E-02
+2 0.6324303556E+00 0.1410094640E+00
+3 0.7905343475E-01 0.9453636953E+00
P 1
- 1 0.0359620 1.0000000
-S 1
- 1 0.0074000 1.0000000
+1 0.3596197175E-01 0.1000000000E+01
P 1
- 1 0.0074000 1.0000000
+1 0.7400000000E-02 0.1000000000E+01
D 1
- 1 0.2000000 1.0000000
+1 0.2000000000E+00 1.0000000
BERYLLIUM
S 6
- 1 1264.5857000 0.0019448
- 2 189.9368100 0.0148351
- 3 43.1590890 0.0720906
- 4 12.0986630 0.2371542
- 5 3.8063232 0.4691987
- 6 1.2728903 0.3565202
+1 0.1264585690E+04 0.1944757590E-02
+2 0.1899368060E+03 0.1483505200E-01
+3 0.4315908900E+02 0.7209054629E-01
+4 0.1209866270E+02 0.2371541500E+00
+5 0.3806323220E+01 0.4691986519E+00
+6 0.1272890300E+01 0.3565202279E+00
S 3
- 1 3.1964631 -0.1126487
- 2 0.7478133 -0.2295064
- 3 0.2199663 1.1869167
+1 0.3196463098E+01 -0.1126487285E+00
+2 0.7478133038E+00 -0.2295064079E+00
+3 0.2199663302E+00 0.1186916764E+01
+S 1
+1 0.8230990070E-01 0.1000000000E+01
+S 1
+1 0.2070000000E-01 0.1000000000E+01
P 3
- 1 3.1964631 0.0559802
- 2 0.7478133 0.2615506
- 3 0.2199663 0.7939723
-S 1
- 1 0.0823099 1.0000000
+1 0.3196463098E+01 0.5598019980E-01
+2 0.7478133038E+00 0.2615506110E+00
+3 0.2199663302E+00 0.7939723389E+00
P 1
- 1 0.0823099 1.0000000
-S 1
- 1 0.0207000 1.0000000
+1 0.8230990070E-01 0.1000000000E+01
P 1
- 1 0.0207000 1.0000000
+1 0.2070000000E-01 0.1000000000E+01
D 1
- 1 0.4000000 1.0000000
+1 0.4000000000E+00 1.0000000
BORON
S 6
- 1 2068.8823000 0.0018663
- 2 310.6495700 0.0142515
- 3 70.6830330 0.0695516
- 4 19.8610800 0.2325729
- 5 6.2993048 0.4670787
- 6 2.1270270 0.3634314
+1 0.2068882250E+04 0.1866274590E-02
+2 0.3106495700E+03 0.1425148170E-01
+3 0.7068303300E+02 0.6955161850E-01
+4 0.1986108030E+02 0.2325729330E+00
+5 0.6299304840E+01 0.4670787120E+00
+6 0.2127026970E+01 0.3634314400E+00
S 3
- 1 4.7279710 -0.1303938
- 2 1.1903377 -0.1307889
- 3 0.3594117 1.1309444
+1 0.4727971071E+01 -0.1303937974E+00
+2 0.1190337736E+01 -0.1307889514E+00
+3 0.3594116829E+00 0.1130944484E+01
+S 1
+1 0.1267512469E+00 0.1000000000E+01
+S 1
+1 0.3150000000E-01 0.1000000000E+01
P 3
- 1 4.7279710 0.0745976
- 2 1.1903377 0.3078467
- 3 0.3594117 0.7434568
-S 1
- 1 0.1267512 1.0000000
+1 0.4727971071E+01 0.7459757992E-01
+2 0.1190337736E+01 0.3078466771E+00
+3 0.3594116829E+00 0.7434568342E+00
P 1
- 1 0.1267512 1.0000000
-S 1
- 1 0.0315000 1.0000000
+1 0.1267512469E+00 0.1000000000E+01
P 1
- 1 0.0315000 1.0000000
+1 0.3150000000E-01 0.1000000000E+01
D 1
- 1 0.6000000 1.0000000
+1 0.6000000000E+00 1.0000000
CARBON
S 6
- 1 3047.5249000 0.0018347
- 2 457.3695100 0.0140373
- 3 103.9486900 0.0688426
- 4 29.2101550 0.2321844
- 5 9.2866630 0.4679413
- 6 3.1639270 0.3623120
+1 0.3047524880E+04 0.1834737132E-02
+2 0.4573695180E+03 0.1403732281E-01
+3 0.1039486850E+03 0.6884262226E-01
+4 0.2921015530E+02 0.2321844432E+00
+5 0.9286662960E+01 0.4679413484E+00
+6 0.3163926960E+01 0.3623119853E+00
S 3
- 1 7.8682724 -0.1193324
- 2 1.8812885 -0.1608542
- 3 0.5442493 1.1434564
+1 0.7868272350E+01 -0.1193324198E+00
+2 0.1881288540E+01 -0.1608541517E+00
+3 0.5442492580E+00 0.1143456438E+01
+S 1
+1 0.1687144782E+00 0.1000000000E+01
+S 1
+1 0.4380000000E-01 0.1000000000E+01
P 3
- 1 7.8682724 0.0689991
- 2 1.8812885 0.3164240
- 3 0.5442493 0.7443083
-S 1
- 1 0.1687144 1.0000000
+1 0.7868272350E+01 0.6899906659E-01
+2 0.1881288540E+01 0.3164239610E+00
+3 0.5442492580E+00 0.7443082909E+00
P 1
- 1 0.1687144 1.0000000
-S 1
- 1 0.0438000 1.0000000
+1 0.1687144782E+00 0.1000000000E+01
P 1
- 1 0.0438000 1.0000000
+1 0.4380000000E-01 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
NITROGEN
S 6
- 1 4173.5110000 0.0018348
- 2 627.4579000 0.0139950
- 3 142.9021000 0.0685870
- 4 40.2343300 0.2322410
- 5 12.8202100 0.4690700
- 6 4.3904370 0.3604550
+1 0.4173511460E+04 0.1834772160E-02
+2 0.6274579110E+03 0.1399462700E-01
+3 0.1429020930E+03 0.6858655181E-01
+4 0.4023432930E+02 0.2322408730E+00
+5 0.1282021290E+02 0.4690699481E+00
+6 0.4390437010E+01 0.3604551991E+00
S 3
- 1 11.6263580 -0.1149610
- 2 2.7162800 -0.1691180
- 3 0.7722180 1.1458520
+1 0.1162636186E+02 -0.1149611817E+00
+2 0.2716279807E+01 -0.1691174786E+00
+3 0.7722183966E+00 0.1145851947E+01
+S 1
+1 0.2120314975E+00 0.1000000000E+01
+S 1
+1 0.6390000000E-01 0.1000000000E+01
P 3
- 1 11.6263580 0.0675800
- 2 2.7162800 0.3239070
- 3 0.7722180 0.7408950
-S 1
- 1 0.2120313 1.0000000
+1 0.1162636186E+02 0.6757974388E-01
+2 0.2716279807E+01 0.3239072959E+00
+3 0.7722183966E+00 0.7408951398E+00
P 1
- 1 0.2120313 1.0000000
-S 1
- 1 0.0639000 1.0000000
+1 0.2120314975E+00 0.1000000000E+01
P 1
- 1 0.0639000 1.0000000
+1 0.6390000000E-01 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
OXYGEN
S 6
- 1 5484.6717000 0.0018311
- 2 825.2349500 0.0139501
- 3 188.0469600 0.0684451
- 4 52.9645000 0.2327143
- 5 16.8975700 0.4701930
- 6 5.7996353 0.3585209
+1 0.5484671660E+04 0.1831074430E-02
+2 0.8252349460E+03 0.1395017220E-01
+3 0.1880469580E+03 0.6844507810E-01
+4 0.5296450000E+02 0.2327143360E+00
+5 0.1689757040E+02 0.4701928980E+00
+6 0.5799635340E+01 0.3585208530E+00
S 3
- 1 15.5396160 -0.1107775
- 2 3.5999336 -0.1480263
- 3 1.0137618 1.1307670
+1 0.1553961625E+02 -0.1107775495E+00
+2 0.3599933586E+01 -0.1480262627E+00
+3 0.1013761750E+01 0.1130767015E+01
+S 1
+1 0.2700058226E+00 0.1000000000E+01
+S 1
+1 0.8450000000E-01 0.1000000000E+01
P 3
- 1 15.5396160 0.0708743
- 2 3.5999336 0.3397528
- 3 1.0137618 0.7271586
-S 1
- 1 0.2700058 1.0000000
+1 0.1553961625E+02 0.7087426823E-01
+2 0.3599933586E+01 0.3397528391E+00
+3 0.1013761750E+01 0.7271585773E+00
P 1
- 1 0.2700058 1.0000000
-S 1
- 1 0.0845000 1.0000000
+1 0.2700058226E+00 0.1000000000E+01
P 1
- 1 0.0845000 1.0000000
+1 0.8450000000E-01 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
FLUORINE
S 6
- 1 7001.7130900 0.0018196169
- 2 1051.3660900 0.0139160796
- 3 239.2856900 0.0684053245
- 4 67.3974453 0.233185760
- 5 21.5199573 0.471267439
- 6 7.40310130 0.356618546
+1 0.7001713090E+04 0.1819616901E-02
+2 0.1051366090E+04 0.1391607961E-01
+3 0.2392856900E+03 0.6840532453E-01
+4 0.6739744530E+02 0.2331857601E+00
+5 0.2151995730E+02 0.4712674392E+00
+6 0.7403101300E+01 0.3566185462E+00
S 3
- 1 20.8479528 -0.1085070
- 2 4.8083083 -0.1464517
- 3 1.3440699 1.1286886
+1 0.2084795280E+02 -0.1085069751E+00
+2 0.4808308340E+01 -0.1464516581E+00
+3 0.1344069860E+01 0.1128688581E+01
+S 1
+1 0.3581513930E+00 0.1000000000E+01
+S 1
+1 0.1076000000E+00 0.1000000000E+01
P 3
- 1 20.8479528 0.0716287
- 2 4.8083083 0.3459121
- 3 1.3440699 0.7224700
-S 1
- 1 0.3581514 1.0000000
+1 0.2084795280E+02 0.7162872424E-01
+2 0.4808308340E+01 0.3459121027E+00
+3 0.1344069860E+01 0.7224699564E+00
P 1
- 1 0.3581514 1.0000000
-S 1
- 1 0.1076000 1.0000000
+1 0.3581513930E+00 0.1000000000E+01
P 1
- 1 0.1076000 1.0000000
+1 0.1076000000E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
NEON
S 6
- 1 8425.8515300 0.0018843481
- 2 1268.5194000 0.0143368994
- 3 289.6214140 0.0701096233
- 4 81.8590040 0.2373732660
- 5 26.2515079 0.4730071260
- 6 9.09472051 0.3484012410
+1 0.8425851530E+04 0.1884348050E-02
+2 0.1268519400E+04 0.1433689940E-01
+3 0.2896214140E+03 0.7010962331E-01
+4 0.8185900400E+02 0.2373732660E+00
+5 0.2625150790E+02 0.4730071261E+00
+6 0.9094720510E+01 0.3484012410E+00
S 3
- 1 26.5321310 -0.1071183
- 2 6.1017550 -0.1461638
- 3 1.6962715 1.1277735
+1 0.2653213100E+02 -0.1071182872E+00
+2 0.6101755010E+01 -0.1461638213E+00
+3 0.1696271530E+01 0.1127773503E+01
+S 1
+1 0.4458187000E+00 0.1000000000E+01
+S 1
+1 0.1300000000E+00 0.1000000000E+01
P 3
- 1 26.5321310 0.0719096
- 2 6.1017550 0.3495134
- 3 1.6962715 0.7199405
-S 1
- 1 0.4458187 1.0000000
+1 0.2653213100E+02 0.7190958851E-01
+2 0.6101755010E+01 0.3495133720E+00
+3 0.1696271530E+01 0.7199405121E+00
P 1
- 1 0.4458187 1.0000000
-S 1
- 1 0.1300000 1.0000000
+1 0.4458187000E+00 0.1000000000E+01
P 1
- 1 0.1300000 1.0000000
+1 0.1300000000E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
SODIUM
S 6
- 1 9993.2000000 0.0019377
- 2 1499.8900000 0.0148070
- 3 341.9510000 0.0727060
- 4 94.6797000 0.2526290
- 5 29.7345000 0.4932420
- 6 10.0063000 0.3131690
+1 0.9993200000E+04 0.1937659277E-02
+2 0.1499890000E+04 0.1480699448E-01
+3 0.3419510000E+03 0.7270547288E-01
+4 0.9467960000E+02 0.2526289058E+00
+5 0.2973450000E+02 0.4932418160E+00
+6 0.1000630000E+02 0.3131688832E+00
S 6
- 1 150.9630000 -0.0035421
- 2 35.5878000 -0.0439590
- 3 11.1683000 -0.1097521
- 4 3.9020100 0.1873980
- 5 1.3817700 0.6466990
- 6 0.4663820 0.3060580
-P 6
- 1 150.9630000 0.0050017
- 2 35.5878000 0.0355110
- 3 11.1683000 0.1428250
- 4 3.9020100 0.3386200
- 5 1.3817700 0.4515790
- 6 0.4663820 0.2732710
+1 0.1509630000E+03 -0.3542083504E-02
+2 0.3558780000E+02 -0.4395884348E-01
+3 0.1116830000E+02 -0.1097521086E+00
+4 0.3902010000E+01 0.1873981854E+00
+5 0.1381770000E+01 0.6466996397E+00
+6 0.4663820000E+00 0.3060583027E+00
S 3
- 1 0.4979660 -0.2485030
- 2 0.0843530 -0.1317040
- 3 0.0666350 1.2335200
+1 0.4979660000E+00 -0.2485031593E+00
+2 0.8435290000E-01 -0.1317040844E+00
+3 0.6663500000E-01 0.1233520791E+01
+S 1
+1 0.2595440000E-01 0.1000000000E+01
+S 1
+1 0.7600000000E-02 0.1000000000E+01
+P 6
+1 0.1509630000E+03 0.5001659710E-02
+2 0.3558780000E+02 0.3551089794E-01
+3 0.1116830000E+02 0.1428249917E+00
+4 0.3902010000E+01 0.3386199803E+00
+5 0.1381770000E+01 0.4515789738E+00
+6 0.4663820000E+00 0.2732709841E+00
P 3
- 1 0.4979660 -0.0230230
- 2 0.0843530 0.9503590
- 3 0.0666350 0.0598580
-S 1
- 1 0.0259544 1.0000000
+1 0.4979660000E+00 -0.2302250043E-01
+2 0.8435290000E-01 0.9503590176E+00
+3 0.6663500000E-01 0.5985790111E-01
P 1
- 1 0.0259544 1.0000000
-S 1
- 1 0.0076000 1.0000000
+1 0.2595440000E-01 0.1000000000E+01
P 1
- 1 0.0076000 1.0000000
+1 0.7600000000E-02 0.1000000000E+01
D 1
- 1 0.1750000 1.0000000
+1 0.1750000000E+00 1.0000000
MAGNESIUM
S 6
- 1 11722.8000000 0.0019778
- 2 1759.9300000 0.0151140
- 3 400.8460000 0.0739110
- 4 112.8070000 0.2491910
- 5 35.9997000 0.4879280
- 6 12.1828000 0.3196620
+1 0.1172280000E+05 0.1977829317E-02
+2 0.1759930000E+04 0.1511399478E-01
+3 0.4008460000E+03 0.7391077448E-01
+4 0.1128070000E+03 0.2491909140E+00
+5 0.3599970000E+02 0.4879278316E+00
+6 0.1218280000E+02 0.3196618896E+00
S 6
- 1 189.1800000 -0.0032372
- 2 45.2119000 -0.0410080
- 3 14.3563000 -0.1126000
- 4 5.1388600 0.1486330
- 5 1.9065200 0.6164970
- 6 0.7058870 0.3648290
-P 6
- 1 189.1800000 0.0049281
- 2 45.2119000 0.0349890
- 3 14.3563000 0.1407250
- 4 5.1388600 0.3336420
- 5 1.9065200 0.4449400
- 6 0.7058870 0.2692540
+1 0.1891800000E+03 -0.3237170471E-02
+2 0.4521190000E+02 -0.4100790597E-01
+3 0.1435630000E+02 -0.1126000164E+00
+4 0.5138860000E+01 0.1486330216E+00
+5 0.1906520000E+01 0.6164970898E+00
+6 0.7058870000E+00 0.3648290531E+00
S 3
- 1 0.9293400 -0.2122900
- 2 0.2690350 -0.1079850
- 3 0.1173790 1.1758400
+1 0.9293400000E+00 -0.2122908985E+00
+2 0.2690350000E+00 -0.1079854570E+00
+3 0.1173790000E+00 0.1175844977E+01
+S 1
+1 0.4210610000E-01 0.1000000000E+01
+S 1
+1 0.1460000000E-01 0.1000000000E+01
+P 6
+1 0.1891800000E+03 0.4928129921E-02
+2 0.4521190000E+02 0.3498879944E-01
+3 0.1435630000E+02 0.1407249977E+00
+4 0.5138860000E+01 0.3336419947E+00
+5 0.1906520000E+01 0.4449399929E+00
+6 0.7058870000E+00 0.2692539957E+00
P 3
- 1 0.9293400 -0.0224190
- 2 0.2690350 0.1922700
- 3 0.1173790 0.8461810
-S 1
- 1 0.0421061 1.0000000
+1 0.9293400000E+00 -0.2241918123E-01
+2 0.2690350000E+00 0.1922708390E+00
+3 0.1173790000E+00 0.8461802916E+00
P 1
- 1 0.0421061 1.0000000
-S 1
- 1 0.0146000 1.0000000
+1 0.4210610000E-01 0.1000000000E+01
P 1
- 1 0.0146000 1.0000000
+1 0.1460000000E-01 0.1000000000E+01
D 1
- 1 0.1750000 1.0000000
+1 0.1750000000E+00 1.0000000
ALUMINUM
S 6
- 1 13983.1000000 0.00194267
- 2 2098.7500000 0.0148599
- 3 477.7050000 0.0728494
- 4 134.3600000 0.2468300
- 5 42.8709000 0.4872580
- 6 14.5189000 0.3234960
+1 0.1398310000E+05 0.1942669947E-02
+2 0.2098750000E+04 0.1485989959E-01
+3 0.4777050000E+03 0.7284939800E-01
+4 0.1343600000E+03 0.2468299932E+00
+5 0.4287090000E+02 0.4872579866E+00
+6 0.1451890000E+02 0.3234959911E+00
S 6
- 1 239.6680000 -0.0029262
- 2 57.4419000 -0.0374080
- 3 18.2859000 -0.1144870
- 4 6.5991400 0.1156350
- 5 2.4904900 0.6125950
- 6 0.9445400 0.3937990
-P 6
- 1 239.6680000 0.0046029
- 2 57.4419000 0.0331990
- 3 18.2859000 0.1362820
- 4 6.5991400 0.3304760
- 5 2.4904900 0.4491460
- 6 0.9445400 0.2657040
+1 0.2396680000E+03 -0.2926190028E-02
+2 0.5744190000E+02 -0.3740830036E-01
+3 0.1828590000E+02 -0.1144870011E+00
+4 0.6599140000E+01 0.1156350011E+00
+5 0.2490490000E+01 0.6125950058E+00
+6 0.9445450000E+00 0.3937990037E+00
S 3
- 1 1.2779000 -0.2276060
- 2 0.3975900 0.0014458
- 3 0.1600950 1.0927900
+1 0.1277900000E+01 -0.2276069245E+00
+2 0.3975900000E+00 0.1445835873E-02
+3 0.1600950000E+00 0.1092794439E+01
+S 1
+1 0.5565770000E-01 0.1000000000E+01
+S 1
+1 0.3180000000E-01 0.1000000000E+01
+P 6
+1 0.2396680000E+03 0.4602845582E-02
+2 0.5744190000E+02 0.3319896813E-01
+3 0.1828590000E+02 0.1362818692E+00
+4 0.6599140000E+01 0.3304756828E+00
+5 0.2490490000E+01 0.4491455689E+00
+6 0.9445450000E+00 0.2657037450E+00
P 3
- 1 1.2779000 -0.0175130
- 2 0.3975900 0.2445330
- 3 0.1600950 0.8049340
-S 1
- 1 0.0556577 1.0000000
+1 0.1277900000E+01 -0.1751260189E-01
+2 0.3975900000E+00 0.2445330264E+00
+3 0.1600950000E+00 0.8049340867E+00
P 1
- 1 0.0556577 1.0000000
-S 1
- 1 0.0318000 1.0000000
+1 0.5565770000E-01 0.1000000000E+01
P 1
- 1 0.0318000 1.0000000
+1 0.3180000000E-01 0.1000000000E+01
D 1
- 1 0.3250000 1.0000000
+1 0.3250000000E+00 1.0000000
SILICON
S 6
- 1 16115.9000000 0.00195948
- 2 2425.5800000 0.01492880
- 3 553.8670000 0.07284780
- 4 156.3400000 0.24613000
- 5 50.0683000 0.48591400
- 6 17.0178000 0.32500200
+1 0.1611590000E+05 0.1959480216E-02
+2 0.2425580000E+04 0.1492880164E-01
+3 0.5538670000E+03 0.7284780801E-01
+4 0.1563400000E+03 0.2461300271E+00
+5 0.5006830000E+02 0.4859140535E+00
+6 0.1701780000E+02 0.3250020358E+00
S 6
- 1 292.7180000 -0.0027809
- 2 69.8731000 -0.0357146
- 3 22.3363000 -0.1149850
- 4 8.1503900 0.0935634
- 5 3.1345800 0.6030170
- 6 1.2254300 0.4189590
-P 6
- 1 292.7180000 0.0044383
- 2 69.8731000 0.0326679
- 3 22.3363000 0.1347210
- 4 8.1503900 0.3286780
- 5 3.1345800 0.4496400
- 6 1.2254300 0.2613720
+1 0.2927180000E+03 -0.2780941415E-02
+2 0.6987310000E+02 -0.3571461817E-01
+3 0.2233630000E+02 -0.1149850585E+00
+4 0.8150390000E+01 0.9356344760E-01
+5 0.3134580000E+01 0.6030173068E+00
+6 0.1225430000E+01 0.4189592131E+00
S 3
- 1 1.7273800 -0.2446300
- 2 0.5729220 0.0043157
- 3 0.2221920 1.0981800
+1 0.1727380000E+01 -0.2446310042E+00
+2 0.5729220000E+00 0.4315737717E-02
+3 0.2221920000E+00 0.1098184508E+01
+S 1
+1 0.7783690000E-01 0.1000000000E+01
+S 1
+1 0.3310000000E-01 0.1000000000E+01
+P 6
+1 0.2927180000E+03 0.4438264521E-02
+2 0.6987310000E+02 0.3266793328E-01
+3 0.2233630000E+02 0.1347211372E+00
+4 0.8150390000E+01 0.3286783348E+00
+5 0.3134580000E+01 0.4496404580E+00
+6 0.1225430000E+01 0.2613722662E+00
P 3
- 1 1.7273800 -0.0177951
- 2 0.5729220 0.2535390
- 3 0.2221920 0.8006690
-S 1
- 1 0.0778369 1.0000000
+1 0.1727380000E+01 -0.1779510605E-01
+2 0.5729220000E+00 0.2535390863E+00
+3 0.2221920000E+00 0.8006692724E+00
P 1
- 1 0.0778369 1.0000000
-S 1
- 1 0.0331000 1.0000000
+1 0.7783690000E-01 0.1000000000E+01
P 1
- 1 0.0331000 1.0000000
+1 0.3310000000E-01 0.1000000000E+01
D 1
- 1 0.4500000 1.0000000
+1 0.4500000000E+00 1.0000000
PHOSPHORUS
S 6
- 1 19413.3000000 0.0018516
- 2 2909.4200000 0.0142062
- 3 661.3640000 0.0699995
- 4 185.7590000 0.2400790
- 5 59.1943000 0.4847620
- 6 20.0310000 0.3352000
+1 0.1941330000E+05 0.1851598923E-02
+2 0.2909420000E+04 0.1420619174E-01
+3 0.6613640000E+03 0.6999945928E-01
+4 0.1857590000E+03 0.2400788603E+00
+5 0.5919430000E+02 0.4847617180E+00
+6 0.2003100000E+02 0.3351998050E+00
S 6
- 1 339.4780000 -0.0027822
- 2 81.0101000 -0.0360499
- 3 25.8780000 -0.1166310
- 4 9.4522100 0.0968328
- 5 3.6656600 0.6144180
- 6 1.4674600 0.4037980
-P 6
- 1 339.4780000 0.0045646
- 2 81.0101000 0.0336936
- 3 25.8780000 0.1397550
- 4 9.4522100 0.3393620
- 5 3.6656600 0.4509210
- 6 1.4674600 0.2385860
+1 0.3394780000E+03 -0.2782170105E-02
+2 0.8101010000E+02 -0.3604990135E-01
+3 0.2587800000E+02 -0.1166310044E+00
+4 0.9452210000E+01 0.9683280364E-01
+5 0.3665660000E+01 0.6144180231E+00
+6 0.1467460000E+01 0.4037980152E+00
S 3
- 1 2.1562300 -0.2529230
- 2 0.7489970 0.0328517
- 3 0.2831450 1.0812500
+1 0.2156230000E+01 -0.2529241139E+00
+2 0.7489970000E+00 0.3285184468E-01
+3 0.2831450000E+00 0.1081254762E+01
+S 1
+1 0.9983170000E-01 0.1000000000E+01
+S 1
+1 0.3480000000E-01 0.1000000000E+01
+P 6
+1 0.3394780000E+03 0.4564616191E-02
+2 0.8101010000E+02 0.3369357188E-01
+3 0.2587800000E+02 0.1397548834E+00
+4 0.9452210000E+01 0.3393617168E+00
+5 0.3665660000E+01 0.4509206237E+00
+6 0.1467460000E+01 0.2385858009E+00
P 3
- 1 2.1562300 -0.0177653
- 2 0.7489970 0.2740580
- 3 0.2831450 0.7854210
-S 1
- 1 0.0998317 1.0000000
+1 0.2156230000E+01 -0.1776531273E-01
+2 0.7489970000E+00 0.2740581964E+00
+3 0.2831450000E+00 0.7854215630E+00
P 1
- 1 0.0998317 1.0000000
-S 1
- 1 0.0348000 1.0000000
+1 0.9983170000E-01 0.1000000000E+01
P 1
- 1 0.0348000 1.0000000
+1 0.3480000000E-01 0.1000000000E+01
D 1
- 1 0.5500000 1.0000000
+1 0.5500000000E+00 1.0000000
SULFUR
S 6
- 1 21917.1000000 0.0018690
- 2 3301.4900000 0.0142300
- 3 754.1460000 0.0696960
- 4 212.7110000 0.2384870
- 5 67.9896000 0.4833070
- 6 23.0515000 0.3380740
+1 0.2191710000E+05 0.1869240849E-02
+2 0.3301490000E+04 0.1423030646E-01
+3 0.7541460000E+03 0.6969623166E-01
+4 0.2127110000E+03 0.2384871083E+00
+5 0.6798960000E+02 0.4833072195E+00
+6 0.2305150000E+02 0.3380741536E+00
S 6
- 1 423.7350000 -0.0023767
- 2 100.7100000 -0.0316930
- 3 32.1599000 -0.1133170
- 4 11.8079000 0.0560900
- 5 4.6311000 0.5922550
- 6 1.8702500 0.4550060
-P 6
- 1 423.7350000 0.0040610
- 2 100.7100000 0.0306810
- 3 32.1599000 0.1304520
- 4 11.8079000 0.3272050
- 5 4.6311000 0.4528510
- 6 1.8702500 0.2560420
+1 0.4237350000E+03 -0.2376770499E-02
+2 0.1007100000E+03 -0.3169300665E-01
+3 0.3215990000E+02 -0.1133170238E+00
+4 0.1180790000E+02 0.5609001177E-01
+5 0.4631100000E+01 0.5922551243E+00
+6 0.1870250000E+01 0.4550060955E+00
S 3
- 1 2.6158400 -0.2503740
- 2 0.9221670 0.0669570
- 3 0.3412870 1.0545100
+1 0.2615840000E+01 -0.2503731142E+00
+2 0.9221670000E+00 0.6695676310E-01
+3 0.3412870000E+00 0.1054506269E+01
+S 1
+1 0.1171670000E+00 0.1000000000E+01
+S 1
+1 0.4050000000E-01 0.1000000000E+01
+P 6
+1 0.4237350000E+03 0.4061009982E-02
+2 0.1007100000E+03 0.3068129986E-01
+3 0.3215990000E+02 0.1304519994E+00
+4 0.1180790000E+02 0.3272049985E+00
+5 0.4631100000E+01 0.4528509980E+00
+6 0.1870250000E+01 0.2560419989E+00
P 3
- 1 2.6158400 -0.0145110
- 2 0.9221670 0.3102630
- 3 0.3412870 0.7544830
-S 1
- 1 0.1171670 1.0000000
+1 0.2615840000E+01 -0.1451048955E-01
+2 0.9221670000E+00 0.3102627765E+00
+3 0.3412870000E+00 0.7544824565E+00
P 1
- 1 0.1171670 1.0000000
-S 1
- 1 0.0405000 1.0000000
+1 0.1171670000E+00 0.1000000000E+01
P 1
- 1 0.0405000 1.0000000
+1 0.4050000000E-01 0.1000000000E+01
D 1
- 1 0.6500000 1.0000000
+1 0.6500000000E+00 1.0000000
CHLORINE
S 6
- 1 25180.1000000 0.0018330
- 2 3780.3500000 0.0140340
- 3 860.4740000 0.0690970
- 4 242.1450000 0.2374520
- 5 77.3349000 0.4830340
- 6 26.2470000 0.3398560
+1 0.2518010000E+05 0.1832959848E-02
+2 0.3780350000E+04 0.1403419883E-01
+3 0.8604740000E+03 0.6909739426E-01
+4 0.2421450000E+03 0.2374519803E+00
+5 0.7733490000E+02 0.4830339599E+00
+6 0.2624700000E+02 0.3398559718E+00
S 6
- 1 491.7650000 -0.0022974
- 2 116.9840000 -0.0307140
- 3 37.4153000 -0.1125280
- 4 13.7834000 0.0450160
- 5 5.4521500 0.5893530
- 6 2.2258800 0.4652060
-P 6
- 1 491.7650000 0.0039894
- 2 116.9840000 0.0303180
- 3 37.4153000 0.1298800
- 4 13.7834000 0.3279510
- 5 5.4521500 0.4535270
- 6 2.2258800 0.2521540
+1 0.4917650000E+03 -0.2297391417E-02
+2 0.1169840000E+03 -0.3071371894E-01
+3 0.3741530000E+02 -0.1125280694E+00
+4 0.1378340000E+02 0.4501632776E-01
+5 0.5452150000E+01 0.5893533634E+00
+6 0.2225880000E+01 0.4652062868E+00
S 3
- 1 3.1864900 -0.2518300
- 2 1.1442700 0.0615890
- 3 0.4203770 1.0601800
+1 0.3186490000E+01 -0.2518280280E+00
+2 0.1144270000E+01 0.6158925141E-01
+3 0.4203770000E+00 0.1060184328E+01
+S 1
+1 0.1426570000E+00 0.1000000000E+01
+S 1
+1 0.4830000000E-01 0.1000000000E+01
+P 6
+1 0.4917650000E+03 0.3989400879E-02
+2 0.1169840000E+03 0.3031770668E-01
+3 0.3741530000E+02 0.1298800286E+00
+4 0.1378340000E+02 0.3279510723E+00
+5 0.5452150000E+01 0.4535271000E+00
+6 0.2225880000E+01 0.2521540556E+00
P 3
- 1 3.1864900 -0.0142990
- 2 1.1442700 0.3235720
- 3 0.4203770 0.7435070
-S 1
- 1 0.1426570 1.0000000
+1 0.3186490000E+01 -0.1429931472E-01
+2 0.1144270000E+01 0.3235723331E+00
+3 0.4203770000E+00 0.7435077653E+00
P 1
- 1 0.1426570 1.0000000
-S 1
- 1 0.0483000 1.0000000
+1 0.1426570000E+00 0.1000000000E+01
P 1
- 1 0.0483000 1.0000000
+1 0.4830000000E-01 0.1000000000E+01
D 1
- 1 0.7500000 1.0000000
+1 0.7500000000E+00 1.0000000
ARGON
S 6
- 1 28348.3000000 0.00182526
- 2 4257.6200000 0.01396860
- 3 969.8570000 0.06870730
- 4 273.2630000 0.23620400
- 5 87.3695000 0.48221400
- 6 29.6867000 0.34204300
+1 0.2834830000E+05 0.1825260192E-02
+2 0.4257620000E+04 0.1396860147E-01
+3 0.9698570000E+03 0.6870730723E-01
+4 0.2732630000E+03 0.2362040249E+00
+5 0.8736950000E+02 0.4822140508E+00
+6 0.2968670000E+02 0.3420430360E+00
S 6
- 1 575.8910000 -0.0021597
- 2 136.8160000 -0.0290775
- 3 43.8098000 -0.1108270
- 4 16.2094000 0.0276999
- 5 6.4608400 0.5776130
- 6 2.6511400 0.4886880
-P 6
- 1 575.8910000 0.0038066
- 2 136.8160000 0.0292305
- 3 43.8098000 0.1264670
- 4 16.2094000 0.3235100
- 5 6.4608400 0.4548960
- 6 2.6511400 0.2566300
+1 0.5758910000E+03 -0.2159720895E-02
+2 0.1368160000E+03 -0.2907751206E-01
+3 0.4380980000E+02 -0.1108270460E+00
+4 0.1620940000E+02 0.2769991148E-01
+5 0.6460840000E+01 0.5776132395E+00
+6 0.2651140000E+01 0.4886882026E+00
S 3
- 1 3.8602800 -0.2555920
- 2 1.4137300 0.0378066
- 3 0.5166460 1.0805600
+1 0.3860280000E+01 -0.2555929604E+00
+2 0.1413730000E+01 0.3780674206E-01
+3 0.5166460000E+00 0.1080564060E+01
+S 1
+1 0.1738880000E+00 0.1000000000E+01
+S 1
+1 0.6000000000E-01 0.1000000000E+01
+P 6
+1 0.5758910000E+03 0.3806649842E-02
+2 0.1368160000E+03 0.2923049879E-01
+3 0.4380980000E+02 0.1264669948E+00
+4 0.1620940000E+02 0.3235099866E+00
+5 0.6460840000E+01 0.4548959811E+00
+6 0.2651140000E+01 0.2566299894E+00
P 3
- 1 3.8602800 -0.0159197
- 2 1.4137300 0.3246460
- 3 0.5166460 0.7439900
-S 1
- 1 0.1738880 1.0000000
+1 0.3860280000E+01 -0.1591969040E-01
+2 0.1413730000E+01 0.3246458042E+00
+3 0.5166460000E+00 0.7439895512E+00
P 1
- 1 0.1738880 1.0000000
-S 1
- 1 0.0600000 1.0000000
+1 0.1738880000E+00 0.1000000000E+01
P 1
- 1 0.0600000 1.0000000
+1 0.6000000000E-01 0.1000000000E+01
D 1
- 1 0.8500000 1.0000000
-
-POTASSIUM
-S 6
- 1 31594.4200000 1.828010E-03
- 2 4744.3300000 1.399403E-02
- 3 1080.4190000 6.887129E-02
- 4 304.2338000 2.369760E-01
- 5 97.2458600 4.829040E-01
- 6 33.0249500 3.404795E-01
-S 6
- 1 622.7625000 -0.0025030
- 2 147.8839000 -0.0331555
- 3 47.3273500 -0.1226387
- 4 17.5149500 0.0535364
- 5 6.9227220 0.6193860
- 6 2.7682770 0.4345878
-P 6
- 1 622.7625000 0.0040946
- 2 147.8839000 0.0314520
- 3 47.3273500 0.1351558
- 4 17.5149500 0.3390500
- 5 6.9227220 0.4629455
- 6 2.7682770 0.2242638
-S 6
- 1 11.8480200 0.0127769
- 2 4.0792110 0.2098767
- 3 1.7634810 -0.0030953
- 4 0.7889270 -0.5593884
- 5 0.3503870 -0.5134760
- 6 0.1463440 -0.0659803
-P 6
- 1 11.8480200 -0.0122138
- 2 4.0792110 -0.0069005
- 3 1.7634810 0.2007466
- 4 0.7889270 0.4281332
- 5 0.3503870 0.3970156
- 6 0.1463440 0.1104718
-S 3
- 1 0.7168010 -0.0523777
- 2 0.2337410 -0.2798503
- 3 0.0386750 1.1415470
-P 3
- 1 0.7168010 0.0316430
- 2 0.2337410 -0.0404616
- 3 0.0386750 1.0120290
-S 1
- 1 0.0165210 1.0000000
-P 1
- 1 0.0165210 1.0000000
-S 1
- 1 0.0047000 1.0000000
-P 1
- 1 0.0047000 1.0000000
-D 1
- 1 0.2000000 1.0000000
-
-CALCIUM
-S 6
- 1 35264.8600000 1.813501E-03
- 2 5295.5030000 1.388493E-02
- 3 1206.0200000 6.836162E-02
- 4 339.6839000 2.356188E-01
- 5 108.6264000 4.820639E-01
- 6 36.9210300 3.429819E-01
-S 6
- 1 706.3096000 0.0024482
- 2 167.8187000 0.0324150
- 3 53.8255800 0.1226219
- 4 20.0163800 -0.0431696
- 5 7.9702790 -0.6126995
- 6 3.2120590 -0.4487540
-P 6
- 1 706.3096000 0.0040204
- 2 167.8187000 0.0310060
- 3 53.8255800 0.1337279
- 4 20.0163800 0.3367983
- 5 7.9702790 0.4631281
- 6 3.2120590 0.2257532
-S 6
- 1 14.1951800 0.0108450
- 2 4.8808280 0.2088333
- 3 2.1603900 0.0315034
- 4 0.9878990 -0.5526518
- 5 0.4495170 -0.5437997
- 6 0.1873870 -0.0666934
-P 6
- 1 14.1951800 -0.0128962
- 2 4.8808280 -0.0102520
- 3 2.1603900 0.1959781
- 4 0.9878990 0.4357933
- 5 0.4495170 0.3996452
- 6 0.1873870 0.0971364
-S 3
- 1 1.0322710 -0.0443972
- 2 0.3811710 -0.3284563
- 3 0.0651310 1.1630100
-P 3
- 1 1.0322710 -0.4298621
- 2 0.3811710 0.0069358
- 3 0.0651310 0.9705933
-S 1
- 1 0.0260100 1.0000000
-P 1
- 1 0.0260100 1.0000000
-S 1
- 1 0.0071000 1.0000000
-P 1
- 1 0.0071000 1.0000000
-D 1
- 1 0.2000000 1.0000000
-
-
+1 0.8500000000E+00 1.0000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-311++g_2d_2p b/data/basis/6-311++g_2d_2p
index de8f54b4..a46cdfc5 100644
--- a/data/basis/6-311++g_2d_2p
+++ b/data/basis/6-311++g_2d_2p
@@ -1,747 +1,748 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-311++G(2d,2p)
+! Description: 6-311++G(2d,2p)
+! Role: orbital
+! Version: 0 (Data from the Original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 33.8650000 0.0254938
- 2 5.0947900 0.1903730
- 3 1.1587900 0.8521610
+1 33.86500 0.0254938
+2 5.094790 0.190373
+3 1.158790 0.852161
S 1
- 1 0.3258400 1.0000000
+1 0.325840 1.000000
S 1
- 1 0.1027410 1.0000000
+1 0.102741 1.000000
S 1
- 1 0.0360000 1.0000000
+1 0.0360000 1.0000000
P 1
- 1 1.5000000 1.0000000
+1 1.5000000 1.0000000
P 1
- 1 0.3750000 1.0000000
-
-HELIUM
-S 3
-1 98.12430 0.0287452
-2 14.76890 0.208061
-3 3.318830 0.837635
-S 1
-1 0.874047 1.000000
-S 1
-1 0.244564 1.000000
-P 1
-1 0.750 1.000000
+1 0.3750000 1.0000000
LITHIUM
S 6
- 1 900.4600000 0.00228704
- 2 134.4330000 0.0176350
- 3 30.4365000 0.0873434
- 4 8.6263900 0.2809770
- 5 2.4833200 0.6587410
- 6 0.3031790 0.1187120
+1 900.4600 0.00228704
+2 134.4330 0.0176350
+3 30.43650 0.0873434
+4 8.626390 0.2809770
+5 2.483320 0.6587410
+6 0.303179 0.118712
S 3
- 1 4.8689000 0.0933293
- 2 0.8569240 0.9430450
- 3 0.2432270 -0.0027983
+1 4.868900 0.0933293
+2 0.856924 0.9430450
+3 0.243227 -0.00279827
+S 1
+1 0.0635070 1.000000
+S 1
+1 0.0243683 1.000000
+S 1
+1 0.0074000 1.0000000
P 3
- 1 4.8689000 0.0327661
- 2 0.8569240 0.1597920
- 3 0.2432270 0.8856670
-S 1
- 1 0.0635070 1.0000000
+1 4.868900 0.0327661
+2 0.856924 0.1597920
+3 0.243227 0.8856670
P 1
- 1 0.0635070 1.0000000
-S 1
- 1 0.0243683 1.0000000
+1 0.0635070 1.000000
P 1
- 1 0.0243683 1.0000000
-S 1
- 1 0.0074000 1.0000000
+1 0.0243683 1.000000
P 1
- 1 0.0074000 1.0000000
+1 0.0074000 1.0000000
D 1
- 1 0.4000000 1.0000000
+1 0.4000000 1.0000000
D 1
- 1 0.1000000 1.0000000
+1 0.1000000 1.0000000
BERYLLIUM
S 6
- 1 1682.8000000 0.00228574
- 2 251.7150000 0.0175938
- 3 57.4116000 0.0863315
- 4 16.5171000 0.2818350
- 5 4.8536400 0.6405940
- 6 0.6268630 0.1444670
+1 1682.800 0.00228574
+2 251.7150 0.0175938
+3 57.41160 0.0863315
+4 16.51710 0.2818350
+5 4.853640 0.6405940
+6 0.626863 0.1444670
S 3
- 1 8.3093800 0.1086210
- 2 1.7407500 0.9273010
- 3 0.4858160 -0.0029717
+1 8.309380 0.108621
+2 1.740750 0.927301
+3 0.485816 -0.00297169
+S 1
+1 0.163613 1.000000
+S 1
+1 0.0567285 1.000000
+S 1
+1 0.0207000 1.0000000
P 3
- 1 8.3093800 0.0361344
- 2 1.7407500 0.2169580
- 3 0.4858160 0.8418390
-S 1
- 1 0.1636130 1.0000000
+1 8.309380 0.0361344
+2 1.740750 0.216958
+3 0.485816 0.841839
P 1
- 1 0.1636130 1.0000000
-S 1
- 1 0.0567285 1.0000000
+1 0.163613 1.000000
P 1
- 1 0.0567285 1.0000000
-S 1
- 1 0.0207000 1.0000000
+1 0.0567285 1.000000
P 1
- 1 0.0207000 1.0000000
+1 0.0207000 1.0000000
D 1
- 1 0.5100000 1.0000000
+1 0.5100000 1.0000000
D 1
- 1 0.1275000 1.0000000
+1 0.1275000 1.0000000
BORON
S 6
- 1 2858.8900000 0.00215375
- 2 428.1400000 0.0165823
- 3 97.5282000 0.0821870
- 4 27.9693000 0.2766180
- 5 8.2157700 0.6293160
- 6 1.1127800 0.1737700
+1 2858.890 0.00215375
+2 428.1400 0.0165823
+3 97.52820 0.0821870
+4 27.96930 0.2766180
+5 8.215770 0.6293160
+6 1.112780 0.1737700
S 3
- 1 13.2415000 0.1174430
- 2 3.0016600 0.9180020
- 3 0.9128560 -0.0026510
+1 13.24150 0.117443
+2 3.001660 0.918002
+3 0.912856 -0.00265105
+S 1
+1 0.315454 1.000000
+S 1
+1 0.0988563 1.000000
+S 1
+1 0.0315000 1.0000000
P 3
- 1 13.2415000 0.0418100
- 2 3.0016600 0.2365750
- 3 0.9128560 0.8162140
-S 1
- 1 0.3154540 1.0000000
+1 13.24150 0.0418100
+2 3.001660 0.236575
+3 0.912856 0.816214
P 1
- 1 0.3154540 1.0000000
-S 1
- 1 0.0988563 1.0000000
+1 0.315454 1.000000
P 1
- 1 0.0988563 1.0000000
-S 1
- 1 0.0315000 1.0000000
+1 0.0988563 1.000000
P 1
- 1 0.0315000 1.0000000
+1 0.0315000 1.0000000
D 1
- 1 0.8020000 1.0000000
+1 0.8020000 1.0000000
D 1
- 1 0.2005000 1.0000000
+1 0.2005000 1.0000000
CARBON
S 6
- 1 4563.2400000 0.00196665
- 2 682.0240000 0.0152306
- 3 154.9730000 0.0761269
- 4 44.4553000 0.2608010
- 5 13.0290000 0.6164620
- 6 1.8277300 0.2210060
+1 4563.240 0.00196665
+2 682.0240 0.0152306
+3 154.9730 0.0761269
+4 44.45530 0.2608010
+5 13.02900 0.6164620
+6 1.827730 0.2210060
S 3
- 1 20.9642000 0.1146600
- 2 4.8033100 0.9199990
- 3 1.4593300 -0.0030307
+1 20.96420 0.114660
+2 4.803310 0.919999
+3 1.459330 -0.00303068
+S 1
+1 0.4834560 1.000000
+S 1
+1 0.1455850 1.000000
+S 1
+1 0.0438000 1.0000000
P 3
- 1 20.9642000 0.0402487
- 2 4.8033100 0.2375940
- 3 1.4593300 0.8158540
-S 1
- 1 0.4834560 1.0000000
+1 20.96420 0.0402487
+2 4.803310 0.237594
+3 1.459330 0.815854
P 1
- 1 0.4834560 1.0000000
-S 1
- 1 0.1455850 1.0000000
+1 0.4834560 1.000000
P 1
- 1 0.1455850 1.0000000
-S 1
- 1 0.0438000 1.0000000
+1 0.1455850 1.000000
P 1
- 1 0.0438000 1.0000000
+1 0.0438000 1.0000000
D 1
- 1 1.2520000 1.0000000
+1 1.2520000 1.0000000
D 1
- 1 0.3130000 1.0000000
+1 0.3130000 1.0000000
NITROGEN
S 6
- 1 6293.4800000 0.00196979
- 2 949.0440000 0.0149613
- 3 218.7760000 0.0735006
- 4 63.6916000 0.2489370
- 5 18.8282000 0.6024600
- 6 2.7202300 0.2562020
+1 6293.480 0.00196979
+2 949.0440 0.0149613
+3 218.7760 0.0735006
+4 63.69160 0.2489370
+5 18.82820 0.6024600
+6 2.720230 0.2562020
S 3
- 1 30.6331000 0.1119060
- 2 7.0261400 0.9216660
- 3 2.1120500 -0.0025692
+1 30.63310 0.111906
+2 7.026140 0.921666
+3 2.112050 -0.00256919
+S 1
+1 0.684009 1.000000
+S 1
+1 0.200878 1.000000
+S 1
+1 0.0639000 1.0000000
P 3
- 1 30.6331000 0.0383119
- 2 7.0261400 0.2374030
- 3 2.1120500 0.8175920
-S 1
- 1 0.6840090 1.0000000
+1 30.63310 0.0383119
+2 7.026140 0.237403
+3 2.112050 0.817592
P 1
- 1 0.6840090 1.0000000
-S 1
- 1 0.2008780 1.0000000
+1 0.684009 1.000000
P 1
- 1 0.2008780 1.0000000
-S 1
- 1 0.0639000 1.0000000
+1 0.200878 1.000000
P 1
- 1 0.0639000 1.0000000
+1 0.0639000 1.0000000
D 1
- 1 1.8260000 1.0000000
+1 1.8260000 1.0000000
D 1
- 1 0.4565000 1.0000000
+1 0.4565000 1.0000000
OXYGEN
S 6
- 1 8588.5000000 0.00189515
- 2 1297.2300000 0.0143859
- 3 299.2960000 0.0707320
- 4 87.3771000 0.2400010
- 5 25.6789000 0.5947970
- 6 3.7400400 0.2808020
+1 8588.500 0.00189515
+2 1297.230 0.0143859
+3 299.2960 0.0707320
+4 87.37710 0.2400010
+5 25.67890 0.5947970
+6 3.740040 0.2808020
S 3
- 1 42.1175000 0.1138890
- 2 9.6283700 0.9208110
- 3 2.8533200 -0.0032745
+1 42.11750 0.113889
+2 9.628370 0.920811
+3 2.853320 -0.00327447
+S 1
+1 0.905661 1.000000
+S 1
+1 0.255611 1.000000
+S 1
+1 0.0845000 1.0000000
P 3
- 1 42.1175000 0.0365114
- 2 9.6283700 0.2371530
- 3 2.8533200 0.8197020
-S 1
- 1 0.9056610 1.0000000
+1 42.11750 0.0365114
+2 9.628370 0.237153
+3 2.853320 0.819702
P 1
- 1 0.9056610 1.0000000
-S 1
- 1 0.2556110 1.0000000
+1 0.905661 1.000000
P 1
- 1 0.2556110 1.0000000
-S 1
- 1 0.0845000 1.0000000
+1 0.255611 1.000000
P 1
- 1 0.0845000 1.0000000
+1 0.0845000 1.0000000
D 1
- 1 2.5840000 1.0000000
+1 2.5840000 1.0000000
D 1
- 1 0.6460000 1.0000000
+1 0.6460000 1.0000000
FLUORINE
S 6
- 1 11427.1000000 0.00180093
- 2 1722.3500000 0.0137419
- 3 395.7460000 0.0681334
- 4 115.1390000 0.2333250
- 5 33.6026000 0.5890860
- 6 4.9190100 0.2995050
+1 11427.10 0.00180093
+2 1722.350 0.0137419
+3 395.7460 0.0681334
+4 115.1390 0.2333250
+5 33.60260 0.5890860
+6 4.919010 0.2995050
S 3
- 1 55.4441000 0.1145360
- 2 12.6323000 0.9205120
- 3 3.7175600 -0.0033780
+1 55.44410 0.114536
+2 12.63230 0.920512
+3 3.717560 -0.00337804
+S 1
+1 1.165450 1.000000
+S 1
+1 0.321892 1.000000
+S 1
+1 0.1076000 1.0000000
P 3
- 1 55.4441000 0.0354609
- 2 12.6323000 0.2374510
- 3 3.7175600 0.8204580
-S 1
- 1 1.1654500 1.0000000
+1 55.44410 0.0354609
+2 12.63230 0.237451
+3 3.717560 0.820458
P 1
- 1 1.1654500 1.0000000
-S 1
- 1 0.3218920 1.0000000
+1 1.165450 1.000000
P 1
- 1 0.3218920 1.0000000
-S 1
- 1 0.1076000 1.0000000
+1 0.321892 1.000000
P 1
- 1 0.1076000 1.0000000
+1 0.1076000 1.0000000
D 1
- 1 3.5000000 1.0000000
+1 3.5000000 1.0000000
D 1
- 1 0.8750000 1.0000000
+1 0.8750000 1.0000000
NEON
S 6
- 1 13995.7000000 0.00183276
- 2 2117.1000000 0.0138827
- 3 490.4250000 0.0680687
- 4 143.8330000 0.2313280
- 5 41.9265000 0.5858900
- 6 6.1568400 0.3058830
+1 13995.70 0.00183276
+2 2117.100 0.0138827
+3 490.4250 0.0680687
+4 143.8330 0.2313280
+5 41.92650 0.5858900
+6 6.156840 0.3058830
S 3
- 1 69.1211000 0.1191490
- 2 15.8350000 0.9173750
- 3 4.6732600 -0.0040584
+1 69.12110 0.1191490
+2 15.83500 0.9173750
+3 4.673260 -0.00405839
+S 1
+1 1.457560 1.000000
+S 1
+1 0.397057 1.000000
+S 1
+1 0.1300000 1.0000000
P 3
- 1 69.1211000 0.0356574
- 2 15.8350000 0.2394770
- 3 4.6732600 0.8184610
-S 1
- 1 1.4575600 1.0000000
+1 69.12110 0.0356574
+2 15.83500 0.2394770
+3 4.673260 0.8184610
P 1
- 1 1.4575600 1.0000000
-S 1
- 1 0.3970570 1.0000000
+1 1.457560 1.000000
P 1
- 1 0.3970570 1.0000000
-S 1
- 1 0.1300000 1.0000000
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P 1
- 1 0.1300000 1.0000000
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D 1
- 1 4.6080000 1.0000000
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D 1
- 1 1.1520000 1.0000000
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SODIUM
S 6
- 1 36166.4000000 0.0010320
- 2 5372.5800000 0.0080710
- 3 1213.2100000 0.0421290
- 4 339.6230000 0.1697890
- 5 109.5530000 0.5146210
- 6 38.7773000 0.3798170
+1 36166.4 0.001032
+2 5372.58 0.008071
+3 1213.21 0.042129
+4 339.623 0.169789
+5 109.553 0.514621
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S 3
- 1 38.7773000 0.3747620
- 2 14.5759000 0.5757690
- 3 5.2699300 0.1129330
+1 38.7773 0.374762
+2 14.5759 0.575769
+3 5.26993 0.112933
S 1
- 1 1.8277700 1.0000000
+1 1.82777 1.000000
S 1
- 1 0.6199480 1.0000000
+1 0.619948 1.000000
S 1
- 1 0.0572400 1.0000000
+1 0.057240 1.000000
S 1
- 1 0.0240480 1.0000000
+1 0.024048 1.000000
+S 1
+1 0.0076000 1.0000000
P 4
- 1 144.6450000 0.0114850
- 2 33.9074000 0.0823830
- 3 10.6285000 0.3196580
- 4 3.8238900 0.7012950
+1 144.645 0.011485
+2 33.9074 0.082383
+3 10.6285 0.319658
+4 3.82389 0.701295
P 2
- 1 1.4442900 0.6385060
- 2 0.5526210 0.4253650
+1 1.44429 0.638506
+2 0.552621 0.425365
P 1
- 1 0.1887200 1.0000000
+1 0.188720 1.000000
P 1
- 1 0.0465010 1.0000000
+1 0.046501 1.000000
P 1
- 1 0.0162850 1.0000000
-S 1
- 1 0.0076000 1.0000000
+1 0.016285 1.000000
P 1
- 1 0.0076000 1.0000000
+1 0.0076000 1.0000000
D 1
- 1 0.3500000 1.0000000
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D 1
- 1 0.0875000 1.0000000
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MAGNESIUM
S 6
- 1 43866.5000000 0.0009180
- 2 6605.3700000 0.0070470
- 3 1513.2600000 0.0359410
- 4 432.3170000 0.1414610
- 5 142.1490000 0.4267640
- 6 51.3983000 0.4979750
+1 43866.5 0.000918
+2 6605.37 0.007047
+3 1513.26 0.035941
+4 432.317 0.141461
+5 142.149 0.426764
+6 51.3983 0.497975
S 3
- 1 51.3983000 0.2513550
- 2 19.9196000 0.6186710
- 3 8.0247400 0.1884170
+1 51.3983 0.251355
+2 19.9196 0.618671
+3 8.02474 0.188417
S 1
- 1 2.5081700 1.0000000
+1 2.50817 1.000000
S 1
- 1 0.8715310 1.0000000
+1 0.871531 1.000000
S 1
- 1 0.1081880 1.0000000
+1 0.108188 1.000000
S 1
- 1 0.0401300 1.0000000
+1 0.040130 1.000000
+S 1
+1 0.0146000 1.0000000
P 4
- 1 193.8540000 0.0101880
- 2 45.4420000 0.0753600
- 3 14.1864000 0.3074190
- 4 5.0575100 0.7175750
+1 193.854 0.010188
+2 45.4420 0.075360
+3 14.1864 0.307419
+4 5.05751 0.717575
P 2
- 1 1.8886100 0.6673390
- 2 0.7226520 0.3946490
+1 1.888610 0.667339
+2 0.722652 0.394649
P 1
- 1 0.2364170 1.0000000
+1 0.236417 1.000000
P 1
- 1 0.0933580 1.0000000
+1 0.093358 1.000000
P 1
- 1 0.0348090 1.0000000
-S 1
- 1 0.0146000 1.0000000
+1 0.034809 1.000000
P 1
- 1 0.0146000 1.0000000
+1 0.0146000 1.0000000
D 1
- 1 0.3500000 1.0000000
+1 0.3500000 1.0000000
D 1
- 1 0.0875000 1.0000000
+1 0.0875000 1.0000000
ALUMINUM
S 6
- 1 54866.4890000 0.0008390
- 2 8211.7665000 0.0065270
- 3 1866.1761000 0.0336660
- 4 531.1293400 0.1329020
- 5 175.1179700 0.4012660
- 6 64.0055000 0.5313380
+1 54866.489 0.000839
+2 8211.7665 0.006527
+3 1866.1761 0.033666
+4 531.12934 0.132902
+5 175.11797 0.401266
+6 64.005500 0.531338
S 3
- 1 64.0055000 0.2023050
- 2 25.2925070 0.6247900
- 3 10.5349100 0.2274390
+1 64.005500 0.202305
+2 25.292507 0.624790
+3 10.534910 0.227439
S 1
- 1 3.2067110 1.0000000
+1 3.2067110 1.000000
S 1
- 1 1.1525550 1.0000000
+1 1.152555 1.000000
S 1
- 1 0.1766780 1.0000000
+1 0.1766780 1.000000
S 1
- 1 0.0652370 1.0000000
+1 0.0652370 1.000000
+S 1
+1 0.0318000 1.0000000
P 4
- 1 259.2836200 0.0094480
- 2 61.0768700 0.0709740
- 3 19.3032370 0.2956360
- 4 7.0108820 0.7282190
+1 259.28362 0.009448
+2 61.076870 0.070974
+3 19.303237 0.295636
+4 7.0108820 0.728219
P 2
- 1 2.6738650 0.6444670
- 2 1.0365960 0.4174130
+1 2.6738650 0.644467
+2 1.0365960 0.417413
P 1
- 1 0.3168190 1.0000000
+1 0.3168190 1.000000
P 1
- 1 0.1142570 1.0000000
+1 0.1142570 1.000000
P 1
- 1 0.0413970 1.0000000
-S 1
- 1 0.0318000 1.0000000
+1 0.041397 1.000000
P 1
- 1 0.0318000 1.0000000
+1 0.0318000 1.0000000
D 1
- 1 0.6500000 1.0000000
+1 0.6500000 1.0000000
D 1
- 1 0.1625000 1.0000000
+1 0.1625000 1.0000000
SILICON
S 6
- 1 69379.2300000 0.0007570
- 2 10354.9400000 0.0059320
- 3 2333.8796000 0.0310880
- 4 657.1429500 0.1249670
- 5 214.3011300 0.3868970
- 6 77.6291680 0.5548880
+1 69379.230 0.000757
+2 10354.940 0.005932
+3 2333.8796 0.031088
+4 657.14295 0.124967
+5 214.30113 0.386897
+6 77.629168 0.554888
S 3
- 1 77.6291680 0.1778810
- 2 30.6308070 0.6277650
- 3 12.8012950 0.2476230
+1 77.629168 0.177881
+2 30.630807 0.627765
+3 12.801295 0.247623
S 1
- 1 3.9268660 1.0000000
+1 3.9268660 1.000000
S 1
- 1 1.4523430 1.0000000
+1 1.4523430 1.000000
S 1
- 1 0.2562340 1.0000000
+1 0.256234 1.000000
S 1
- 1 0.0942790 1.0000000
+1 0.094279 1.000000
+S 1
+1 0.0331000 1.0000000
P 4
- 1 335.4831900 0.0088660
- 2 78.9003660 0.0682990
- 3 24.9881500 0.2909580
- 4 9.2197110 0.7321170
+1 335.48319 0.008866
+2 78.900366 0.068299
+3 24.988150 0.290958
+4 9.2197110 0.732117
P 2
- 1 3.6211400 0.6198790
- 2 1.4513100 0.4391480
+1 3.6211400 0.619879
+2 1.4513100 0.439148
P 1
- 1 0.5049770 1.0000000
+1 0.504977 1.000000
P 1
- 1 0.1863170 1.0000000
+1 0.186317 1.000000
P 1
- 1 0.0654320 1.0000000
-S 1
- 1 0.0331000 1.0000000
+1 0.065432 1.000000
P 1
- 1 0.0331000 1.0000000
+1 0.0331000 1.0000000
D 1
- 1 0.9000000 1.0000000
+1 0.9000000 1.0000000
D 1
- 1 0.2250000 1.0000000
+1 0.2250000 1.0000000
PHOSPHORUS
S 6
- 1 77492.4000000 0.0007810
- 2 11605.8000000 0.0060680
- 3 2645.9600000 0.0311600
- 4 754.9760000 0.1234310
- 5 248.7550000 0.3782090
- 6 91.1565000 0.5632620
+1 77492.4 0.000781
+2 11605.8 0.006068
+3 2645.96 0.031160
+4 754.976 0.123431
+5 248.755 0.378209
+6 91.1565 0.563262
S 3
- 1 91.1565000 0.1602550
- 2 36.2257000 0.6276470
- 3 15.2113000 0.2638490
+1 91.1565 0.160255
+2 36.2257 0.627647
+3 15.2113 0.263849
S 1
- 1 4.7941700 1.0000000
+1 4.79417 1.000000
S 1
- 1 1.8079300 1.0000000
+1 1.80793 1.000000
S 1
- 1 0.3568160 1.0000000
+1 0.356816 1.000000
S 1
- 1 0.1147830 1.0000000
+1 0.114783 1.000000
+S 1
+1 0.0348000 1.0000000
P 4
- 1 384.8430000 0.0092060
- 2 90.5521000 0.0698740
- 3 29.1339000 0.2924700
- 4 10.8862000 0.7281030
+1 384.843 0.009206
+2 90.5521 0.069874
+3 29.1339 0.292470
+4 10.8862 0.728103
P 2
- 1 4.3525900 0.6283490
- 2 1.7770600 0.4280440
+1 4.35259 0.628349
+2 1.77706 0.428044
P 1
- 1 0.6970050 1.0000000
+1 0.697005 1.000000
P 1
- 1 0.2535320 1.0000000
+1 0.253532 1.000000
P 1
- 1 0.0684930 1.0000000
-S 1
- 1 0.0348000 1.0000000
+1 0.068493 1.000000
P 1
- 1 0.0348000 1.0000000
+1 0.0348000 1.0000000
D 1
- 1 1.1000000 1.0000000
+1 1.1000000 1.0000000
D 1
- 1 0.2750000 1.0000000
+1 0.2750000 1.0000000
SULFUR
S 6
- 1 93413.4000000 0.0007430
- 2 13961.7000000 0.0057930
- 3 3169.9100000 0.0299540
- 4 902.4560000 0.1190280
- 5 297.1580000 0.3684320
- 6 108.7020000 0.5772990
+1 93413.4 0.000743
+2 13961.7 0.005793
+3 3169.91 0.029954
+4 902.456 0.119028
+5 297.158 0.368432
+6 108.702 0.577299
S 3
- 1 108.7020000 0.1431860
- 2 43.1553000 0.6244650
- 3 18.1079000 0.2833660
+1 108.702 0.143186
+2 43.1553 0.624465
+3 18.1079 0.283366
S 1
- 1 5.5600900 1.0000000
+1 5.56009 1.000000
S 1
- 1 2.1318300 1.0000000
+1 2.13183 1.000000
S 1
- 1 0.4204030 1.0000000
+1 0.420403 1.000000
S 1
- 1 0.1360450 1.0000000
+1 0.136045 1.000000
+S 1
+1 0.0405000 1.0000000
P 4
- 1 495.0400000 0.0083090
- 2 117.2210000 0.0640240
- 3 37.7749000 0.2776140
- 4 14.0584000 0.7450760
+1 495.040 0.008309
+2 117.221 0.064024
+3 37.7749 0.277614
+4 14.0584 0.745076
P 2
- 1 5.5657400 0.6137120
- 2 2.2629700 0.4438180
+1 5.56574 0.613712
+2 2.26297 0.443818
P 1
- 1 0.8079940 1.0000000
+1 0.807994 1.000000
P 1
- 1 0.2774600 1.0000000
+1 0.277460 1.000000
P 1
- 1 0.0771410 1.0000000
-S 1
- 1 0.0405000 1.0000000
+1 0.077141 1.000000
P 1
- 1 0.0405000 1.0000000
+1 0.0405000 1.0000000
D 1
- 1 1.3000000 1.0000000
+1 1.3000000 1.0000000
D 1
- 1 0.3250000 1.0000000
+1 0.3250000 1.0000000
CHLORINE
S 6
- 1 105819.0000000 0.0007380
- 2 15872.0000000 0.0057180
- 3 3619.6500000 0.0294950
- 4 1030.8000000 0.1172860
- 5 339.9080000 0.3629490
- 6 124.5380000 0.5841490
+1 105819.0 0.000738
+2 15872.00 0.005718
+3 3619.650 0.029495
+4 1030.800 0.117286
+5 339.9080 0.362949
+6 124.5380 0.584149
S 3
- 1 124.5380000 0.1341770
- 2 49.5135000 0.6242500
- 3 20.8056000 0.2917560
+1 124.5380 0.134177
+2 49.51350 0.624250
+3 20.80560 0.291756
S 1
- 1 6.5834600 1.0000000
+1 6.583460 1.000000
S 1
- 1 2.5646800 1.0000000
+1 2.564680 1.000000
S 1
- 1 0.5597630 1.0000000
+1 0.559763 1.000000
S 1
- 1 0.1832730 1.0000000
+1 0.183273 1.000000
+S 1
+1 0.0483000 1.0000000
P 5
- 1 589.7760000 0.0023910
- 2 139.8490000 0.0185040
- 3 45.1413000 0.0813770
- 4 16.8733000 0.2215520
- 5 6.7411000 0.7725690
+1 589.7760 0.002391
+2 139.8490 0.018504
+3 45.14130 0.081377
+4 16.87330 0.221552
+5 6.741100 0.772569
P 2
- 1 6.7411000 -1.5722440
- 2 2.7715200 0.9923890
+1 6.741100 -1.572244
+2 2.771520 0.992389
P 1
- 1 1.0238700 1.0000000
+1 1.023870 1.000000
P 1
- 1 0.3813680 1.0000000
+1 0.381368 1.000000
P 1
- 1 0.1094370 1.0000000
-S 1
- 1 0.0483000 1.0000000
+1 0.109437 1.000000
P 1
- 1 0.0483000 1.0000000
+1 0.0483000 1.0000000
D 1
- 1 1.5000000 1.0000000
+1 1.5000000 1.0000000
D 1
- 1 0.3750000 1.0000000
+1 0.3750000 1.0000000
ARGON
S 6
- 1 118022.3800000 0.0007470
- 2 17683.5410000 0.0057900
- 3 4027.7657000 0.0299190
- 4 1145.3977000 0.1192060
- 5 377.1637500 0.3690280
- 6 138.1596900 0.5764590
+1 118022.38 0.000747
+2 17683.541 0.005790
+3 4027.7657 0.029919
+4 1145.3977 0.119206
+5 377.16375 0.369028
+6 138.15969 0.576459
S 3
- 1 138.1596900 0.1439270
- 2 54.9891170 0.6229380
- 3 23.1706670 0.2839640
+1 138.15969 0.143927
+2 54.989117 0.622938
+3 23.170667 0.283964
S 1
- 1 7.3778600 1.0000000
+1 7.3778600 1.000000
S 1
- 1 2.9236880 1.0000000
+1 2.9236880 1.000000
S 1
- 1 0.6504050 1.0000000
+1 0.6504050 1.000000
S 1
- 1 0.2328250 1.0000000
+1 0.2328250 1.000000
+S 1
+1 0.0600000 1.0000000
P 5
- 1 663.0620100 0.0030820
- 2 157.0928100 0.0241650
- 3 50.2311000 0.1082230
- 4 18.6353450 0.2941920
- 5 7.4465370 0.6878620
+1 663.06201 0.003082
+2 157.09281 0.024165
+3 50.231100 0.108223
+4 18.635345 0.294192
+5 7.4465370 0.687862
P 2
- 1 7.4465370 -0.1214482
- 2 3.0956980 0.1632370
+1 7.4465370 -0.1214482
+2 3.0956980 0.1632370
P 1
- 1 1.1064630 1.0000000
+1 1.1064630 1.000000
P 1
- 1 0.4156010 1.0000000
+1 0.4156010 1.000000
P 1
- 1 0.1454490 1.0000000
-S 1
- 1 0.0600000 1.0000000
+1 0.1454490 1.000000
P 1
- 1 0.0600000 1.0000000
+1 0.0600000 1.0000000
D 1
- 1 1.7000000 1.0000000
+1 1.7000000 1.0000000
D 1
- 1 0.4250000 1.0000000
+1 0.4250000 1.0000000
POTASSIUM
S 6
- 1 182594.0000000 0.000227747
- 2 27369.0000000 0.00176640
- 3 6229.1700000 0.00919497
- 4 1764.5800000 0.03745510
- 5 577.0510000 0.12204500
- 6 210.2490000 0.29899000
+1 182594. 0.000227747
+2 27369.0 0.00176640
+3 6229.17 0.00919497
+4 1764.58 0.03745510
+5 577.051 0.12204500
+6 210.249 0.29899000
S 2
- 1 82.6178000 0.4051470
- 2 33.2332000 0.2925320
+1 82.6178 0.405147
+2 33.2332 0.292532
S 1
- 1 8.1064900 1.0000000
+1 8.10649 1.000000
S 1
- 1 3.3340300 1.0000000
+1 3.33403 1.000000
S 1
- 1 0.8455440 1.0000000
+1 0.845544 1.000000
S 1
- 1 0.3282160 1.0000000
+1 0.3282160 1.000000
S 1
- 1 0.0364035 1.0000000
+1 0.0364035 1.000000
S 1
- 1 0.0176463 1.0000000
+1 0.0176463 1.000000
+S 1
+1 0.0047000 1.0000000
P 3
- 1 891.0540000 0.00218429
- 2 211.0160000 0.0175891
- 3 67.6714000 0.0817775
+1 891.054 0.00218429
+2 211.016 0.0175891
+3 67.6714 0.0817775
P 3
- 1 25.2715000 0.2456560
- 2 10.1390000 0.4339840
- 3 4.2018600 0.3623770
+1 25.2715 0.245656
+2 10.1390 0.433984
+3 4.20186 0.362377
P 1
- 1 1.6250700 1.0000000
+1 1.62507 1.000000
P 1
- 1 0.6437700 1.0000000
+1 0.64377 1.000000
P 1
- 1 0.2461300 1.0000000
+1 0.24613 1.000000
P 1
- 1 0.0454400 1.0000000
+1 0.04544 1.000000
P 1
- 1 0.0161600 1.0000000
-S 1
- 1 0.0047000 1.0000000
+1 0.01616 1.000000
P 1
- 1 0.0047000 1.0000000
+1 0.0047000 1.0000000
D 3
- 1 13.3700000 0.0316016
- 2 3.4210000 0.1568790
- 3 1.0630000 0.3905820
+1 13.37 0.0316016
+2 3.421 0.156879
+3 1.063 0.390582
D 1
- 1 0.4580000 1.0000000
+1 0.4580000 1.0000000
D 1
- 1 0.1145000 1.0000000
+1 0.1145000 1.0000000
CALCIUM
S 6
- 1 202699.0000000 0.000222964
- 2 30382.5000000 0.00172932
- 3 6915.0800000 0.00900226
- 4 1959.0200000 0.0366699
- 5 640.9360000 0.1194100
- 6 233.9770000 0.2918250
+1 202699. 0.000222964
+2 30382.5 0.00172932
+3 6915.08 0.00900226
+4 1959.02 0.0366699
+5 640.936 0.119410
+6 233.977 0.291825
S 2
- 1 92.2892000 0.4044150
- 2 37.2545000 0.2963130
+1 92.2892 0.404415
+2 37.2545 0.296313
S 1
- 1 9.1319800 1.0000000
+1 9.13198 1.000000
S 1
- 1 3.8177900 1.0000000
+1 3.81779 1.000000
S 1
- 1 1.0493500 1.0000000
+1 1.04935 1.000000
S 1
- 1 0.4286600 1.0000000
+1 0.428660 1.000000
S 1
- 1 0.0628226 1.0000000
+1 0.0628226 1.000000
S 1
- 1 0.0260162 1.0000000
+1 0.0260162 1.000000
+S 1
+1 0.0071000 1.0000000
P 3
- 1 1019.7600000 0.00205986
- 2 241.5960000 0.01665010
- 3 77.6370000 0.07776460
+1 1019.76 0.00205986
+2 241.596 0.01665010
+3 77.6370 0.07776460
P 3
- 1 29.1154000 0.2418060
- 2 11.7626000 0.4325780
- 3 4.9228900 0.3673250
+1 29.1154 0.241806
+2 11.7626 0.432578
+3 4.92289 0.367325
P 1
- 1 1.9064500 1.0000000
+1 1.90645 1.000000
P 1
- 1 0.7369000 1.0000000
+1 0.73690 1.000000
P 1
- 1 0.2764200 1.0000000
+1 0.27642 1.000000
P 1
- 1 0.0602700 1.0000000
+1 0.06027 1.000000
P 1
- 1 0.0179100 1.0000000
-S 1
- 1 0.0071000 1.0000000
+1 0.01791 1.000000
P 1
- 1 0.0071000 1.0000000
+1 0.0071000 1.0000000
D 3
- 1 15.0800000 0.0368947
- 2 3.9260000 0.1778200
- 3 1.2330000 0.4255130
+1 15.08 0.0368947
+2 3.926 0.1778200
+3 1.233 0.4255130
D 1
- 1 0.5200000 1.0000000
+1 0.5200000 1.0000000
D 1
- 1 0.1300000 1.0000000
-
-
+1 0.1300000 1.0000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-311++g_3df_3pd b/data/basis/6-311++g_3df_3pd
index 727dae04..04ac18ca 100644
--- a/data/basis/6-311++g_3df_3pd
+++ b/data/basis/6-311++g_3df_3pd
@@ -1,695 +1,708 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-311++G(3df,3pd)
+! Description: 6-311++G(3df,3pd)
+! Role: orbital
+! Version: 0 (Data from the Original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 33.8650000 0.0254938
- 2 5.0947900 0.1903730
- 3 1.1587900 0.8521610
+1 33.86500 0.0254938
+2 5.094790 0.190373
+3 1.158790 0.852161
S 1
- 1 0.3258400 1.0000000
+1 0.325840 1.000000
S 1
- 1 0.1027410 1.0000000
+1 0.102741 1.000000
S 1
- 1 0.0360000 1.0000000
+1 0.0360000 1.0000000
P 1
- 1 3.0000000 1.0000000
+1 3.0000 1.000000
P 1
- 1 0.7500000 1.0000000
+1 0.7500 1.000000
P 1
- 1 0.1875000 1.0000000
+1 0.1875 1.000000
D 1
- 1 1.0000000 1.0000000
+1 1.0000 1.000000
LITHIUM
S 6
- 1 900.4600000 0.00228704
- 2 134.4330000 0.0176350
- 3 30.4365000 0.0873434
- 4 8.6263900 0.2809770
- 5 2.4833200 0.6587410
- 6 0.3031790 0.1187120
+1 900.4600 0.00228704
+2 134.4330 0.0176350
+3 30.43650 0.0873434
+4 8.626390 0.2809770
+5 2.483320 0.6587410
+6 0.303179 0.118712
S 3
- 1 4.8689000 0.0933293
- 2 0.8569240 0.9430450
- 3 0.2432270 -0.0027983
+1 4.868900 0.0933293
+2 0.856924 0.9430450
+3 0.243227 -0.00279827
+S 1
+1 0.0635070 1.000000
+S 1
+1 0.0243683 1.000000
+S 1
+1 0.0074000 1.0000000
P 3
- 1 4.8689000 0.0327661
- 2 0.8569240 0.1597920
- 3 0.2432270 0.8856670
-S 1
- 1 0.0635070 1.0000000
+1 4.868900 0.0327661
+2 0.856924 0.1597920
+3 0.243227 0.8856670
P 1
- 1 0.0635070 1.0000000
-S 1
- 1 0.0243683 1.0000000
+1 0.0635070 1.000000
P 1
- 1 0.0243683 1.0000000
-S 1
- 1 0.0074000 1.0000000
+1 0.0243683 1.000000
P 1
- 1 0.0074000 1.0000000
+1 0.0074000 1.0000000
D 1
- 1 0.8000000 1.0000000
+1 0.800 1.000000
D 1
- 1 0.2000000 1.0000000
+1 0.200 1.000000
D 1
- 1 0.0500000 1.0000000
+1 0.050 1.000000
F 1
- 1 0.1500000 1.0000000
+1 0.1500000 1.0000000
BERYLLIUM
S 6
- 1 1682.8000000 0.00228574
- 2 251.7150000 0.0175938
- 3 57.4116000 0.0863315
- 4 16.5171000 0.2818350
- 5 4.8536400 0.6405940
- 6 0.6268630 0.1444670
+1 1682.800 0.00228574
+2 251.7150 0.0175938
+3 57.41160 0.0863315
+4 16.51710 0.2818350
+5 4.853640 0.6405940
+6 0.626863 0.1444670
S 3
- 1 8.3093800 0.1086210
- 2 1.7407500 0.9273010
- 3 0.4858160 -0.0029717
+1 8.309380 0.108621
+2 1.740750 0.927301
+3 0.485816 -0.00297169
+S 1
+1 0.163613 1.000000
+S 1
+1 0.0567285 1.000000
+S 1
+1 0.0207000 1.0000000
P 3
- 1 8.3093800 0.0361344
- 2 1.7407500 0.2169580
- 3 0.4858160 0.8418390
-S 1
- 1 0.1636130 1.0000000
+1 8.309380 0.0361344
+2 1.740750 0.216958
+3 0.485816 0.841839
P 1
- 1 0.1636130 1.0000000
-S 1
- 1 0.0567285 1.0000000
+1 0.163613 1.000000
P 1
- 1 0.0567285 1.0000000
-S 1
- 1 0.0207000 1.0000000
+1 0.0567285 1.000000
P 1
- 1 0.0207000 1.0000000
+1 0.0207000 1.0000000
D 1
- 1 1.0200000 1.0000000
+1 1.02000 1.000000
D 1
- 1 0.2550000 1.0000000
+1 0.25500 1.000000
D 1
- 1 0.0637500 1.0000000
+1 0.06375 1.000000
F 1
- 1 0.2600000 1.0000000
+1 0.2600000 1.0000000
BORON
S 6
- 1 2858.8900000 0.00215375
- 2 428.1400000 0.0165823
- 3 97.5282000 0.0821870
- 4 27.9693000 0.2766180
- 5 8.2157700 0.6293160
- 6 1.1127800 0.1737700
+1 2858.890 0.00215375
+2 428.1400 0.0165823
+3 97.52820 0.0821870
+4 27.96930 0.2766180
+5 8.215770 0.6293160
+6 1.112780 0.1737700
S 3
- 1 13.2415000 0.1174430
- 2 3.0016600 0.9180020
- 3 0.9128560 -0.0026510
+1 13.24150 0.117443
+2 3.001660 0.918002
+3 0.912856 -0.00265105
+S 1
+1 0.315454 1.000000
+S 1
+1 0.0988563 1.000000
+S 1
+1 0.0315000 1.0000000
P 3
- 1 13.2415000 0.0418100
- 2 3.0016600 0.2365750
- 3 0.9128560 0.8162140
-S 1
- 1 0.3154540 1.0000000
+1 13.24150 0.0418100
+2 3.001660 0.236575
+3 0.912856 0.816214
P 1
- 1 0.3154540 1.0000000
-S 1
- 1 0.0988563 1.0000000
+1 0.315454 1.000000
P 1
- 1 0.0988563 1.0000000
-S 1
- 1 0.0315000 1.0000000
+1 0.0988563 1.000000
P 1
- 1 0.0315000 1.0000000
+1 0.0315000 1.0000000
D 1
- 1 1.6040000 1.0000000
+1 1.60400 1.000000
D 1
- 1 0.4010000 1.0000000
+1 0.40100 1.000000
D 1
- 1 0.1002500 1.0000000
+1 0.10025 1.000000
F 1
- 1 0.5000000 1.0000000
+1 0.5000000 1.0000000
CARBON
S 6
- 1 4563.2400000 0.00196665
- 2 682.0240000 0.0152306
- 3 154.9730000 0.0761269
- 4 44.4553000 0.2608010
- 5 13.0290000 0.6164620
- 6 1.8277300 0.2210060
+1 4563.240 0.00196665
+2 682.0240 0.0152306
+3 154.9730 0.0761269
+4 44.45530 0.2608010
+5 13.02900 0.6164620
+6 1.827730 0.2210060
S 3
- 1 20.9642000 0.1146600
- 2 4.8033100 0.9199990
- 3 1.4593300 -0.0030307
+1 20.96420 0.114660
+2 4.803310 0.919999
+3 1.459330 -0.00303068
+S 1
+1 0.4834560 1.000000
+S 1
+1 0.1455850 1.000000
+S 1
+1 0.0438000 1.0000000
P 3
- 1 20.9642000 0.0402487
- 2 4.8033100 0.2375940
- 3 1.4593300 0.8158540
-S 1
- 1 0.4834560 1.0000000
+1 20.96420 0.0402487
+2 4.803310 0.237594
+3 1.459330 0.815854
P 1
- 1 0.4834560 1.0000000
-S 1
- 1 0.1455850 1.0000000
+1 0.4834560 1.000000
P 1
- 1 0.1455850 1.0000000
-S 1
- 1 0.0438000 1.0000000
+1 0.1455850 1.000000
P 1
- 1 0.0438000 1.0000000
+1 0.0438000 1.0000000
D 1
- 1 2.5040000 1.0000000
+1 2.50400 1.000000
D 1
- 1 0.6260000 1.0000000
+1 0.62600 1.000000
D 1
- 1 0.1565000 1.0000000
+1 0.15650 1.000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000 1.0000000
NITROGEN
S 6
- 1 6293.4800000 0.00196979
- 2 949.0440000 0.0149613
- 3 218.7760000 0.0735006
- 4 63.6916000 0.2489370
- 5 18.8282000 0.6024600
- 6 2.7202300 0.2562020
+1 6293.480 0.00196979
+2 949.0440 0.0149613
+3 218.7760 0.0735006
+4 63.69160 0.2489370
+5 18.82820 0.6024600
+6 2.720230 0.2562020
S 3
- 1 30.6331000 0.1119060
- 2 7.0261400 0.9216660
- 3 2.1120500 -0.0025692
+1 30.63310 0.111906
+2 7.026140 0.921666
+3 2.112050 -0.00256919
+S 1
+1 0.684009 1.000000
+S 1
+1 0.200878 1.000000
+S 1
+1 0.0639000 1.0000000
P 3
- 1 30.6331000 0.0383119
- 2 7.0261400 0.2374030
- 3 2.1120500 0.8175920
-S 1
- 1 0.6840090 1.0000000
+1 30.63310 0.0383119
+2 7.026140 0.237403
+3 2.112050 0.817592
P 1
- 1 0.6840090 1.0000000
-S 1
- 1 0.2008780 1.0000000
+1 0.684009 1.000000
P 1
- 1 0.2008780 1.0000000
-S 1
- 1 0.0639000 1.0000000
+1 0.200878 1.000000
P 1
- 1 0.0639000 1.0000000
+1 0.0639000 1.0000000
D 1
- 1 3.6520000 1.0000000
+1 3.65200 1.000000
D 1
- 1 0.9130000 1.0000000
+1 0.91300 1.000000
D 1
- 1 0.2282500 1.0000000
+1 0.22825 1.000000
F 1
- 1 1.0000000 1.0000000
+1 1.0000000 1.0000000
OXYGEN
S 6
- 1 8588.5000000 0.00189515
- 2 1297.2300000 0.0143859
- 3 299.2960000 0.0707320
- 4 87.3771000 0.2400010
- 5 25.6789000 0.5947970
- 6 3.7400400 0.2808020
+1 8588.500 0.00189515
+2 1297.230 0.0143859
+3 299.2960 0.0707320
+4 87.37710 0.2400010
+5 25.67890 0.5947970
+6 3.740040 0.2808020
S 3
- 1 42.1175000 0.1138890
- 2 9.6283700 0.9208110
- 3 2.8533200 -0.0032745
+1 42.11750 0.113889
+2 9.628370 0.920811
+3 2.853320 -0.00327447
+S 1
+1 0.905661 1.000000
+S 1
+1 0.255611 1.000000
+S 1
+1 0.0845000 1.0000000
P 3
- 1 42.1175000 0.0365114
- 2 9.6283700 0.2371530
- 3 2.8533200 0.8197020
-S 1
- 1 0.9056610 1.0000000
+1 42.11750 0.0365114
+2 9.628370 0.237153
+3 2.853320 0.819702
P 1
- 1 0.9056610 1.0000000
-S 1
- 1 0.2556110 1.0000000
+1 0.905661 1.000000
P 1
- 1 0.2556110 1.0000000
-S 1
- 1 0.0845000 1.0000000
+1 0.255611 1.000000
P 1
- 1 0.0845000 1.0000000
+1 0.0845000 1.0000000
D 1
- 1 5.1600000 1.0000000
+1 5.16000 1.000000
D 1
- 1 1.2920000 1.0000000
+1 1.29200 1.000000
D 1
- 1 0.3225000 1.0000000
+1 0.32250 1.000000
F 1
- 1 1.4000000 1.0000000
+1 1.4000000 1.0000000
FLUORINE
S 6
- 1 11427.1000000 0.00180093
- 2 1722.3500000 0.0137419
- 3 395.7460000 0.0681334
- 4 115.1390000 0.2333250
- 5 33.6026000 0.5890860
- 6 4.9190100 0.2995050
+1 11427.10 0.00180093
+2 1722.350 0.0137419
+3 395.7460 0.0681334
+4 115.1390 0.2333250
+5 33.60260 0.5890860
+6 4.919010 0.2995050
S 3
- 1 55.4441000 0.1145360
- 2 12.6323000 0.9205120
- 3 3.7175600 -0.0033780
+1 55.44410 0.114536
+2 12.63230 0.920512
+3 3.717560 -0.00337804
+S 1
+1 1.165450 1.000000
+S 1
+1 0.321892 1.000000
+S 1
+1 0.1076000 1.0000000
P 3
- 1 55.4441000 0.0354609
- 2 12.6323000 0.2374510
- 3 3.7175600 0.8204580
-S 1
- 1 1.1654500 1.0000000
+1 55.44410 0.0354609
+2 12.63230 0.237451
+3 3.717560 0.820458
P 1
- 1 1.1654500 1.0000000
-S 1
- 1 0.3218920 1.0000000
+1 1.165450 1.000000
P 1
- 1 0.3218920 1.0000000
-S 1
- 1 0.1076000 1.0000000
+1 0.321892 1.000000
P 1
- 1 0.1076000 1.0000000
+1 0.1076000 1.0000000
D 1
- 1 7.0000000 1.0000000
+1 7.0000 1.000000
D 1
- 1 1.7500000 1.0000000
+1 1.7500 1.000000
D 1
- 1 0.4375000 1.0000000
+1 0.43750 1.000000
F 1
- 1 1.8500000 1.0000000
+1 1.8500000 1.0000000
NEON
S 6
- 1 13995.7000000 0.00183276
- 2 2117.1000000 0.0138827
- 3 490.4250000 0.0680687
- 4 143.8330000 0.2313280
- 5 41.9265000 0.5858900
- 6 6.1568400 0.3058830
+1 13995.70 0.00183276
+2 2117.100 0.0138827
+3 490.4250 0.0680687
+4 143.8330 0.2313280
+5 41.92650 0.5858900
+6 6.156840 0.3058830
S 3
- 1 69.1211000 0.1191490
- 2 15.8350000 0.9173750
- 3 4.6732600 -0.0040584
+1 69.12110 0.1191490
+2 15.83500 0.9173750
+3 4.673260 -0.00405839
+S 1
+1 1.457560 1.000000
+S 1
+1 0.397057 1.000000
+S 1
+1 0.1300000 1.0000000
P 3
- 1 69.1211000 0.0356574
- 2 15.8350000 0.2394770
- 3 4.6732600 0.8184610
-S 1
- 1 1.4575600 1.0000000
+1 69.12110 0.0356574
+2 15.83500 0.2394770
+3 4.673260 0.8184610
P 1
- 1 1.4575600 1.0000000
-S 1
- 1 0.3970570 1.0000000
+1 1.457560 1.000000
P 1
- 1 0.3970570 1.0000000
-S 1
- 1 0.1300000 1.0000000
+1 0.397057 1.000000
P 1
- 1 0.1300000 1.0000000
+1 0.1300000 1.0000000
D 1
- 1 9.2160000 1.0000000
+1 9.2160 1.000000
D 1
- 1 2.3040000 1.0000000
+1 2.3040 1.000000
D 1
- 1 0.5760000 1.0000000
+1 0.5760 1.000000
F 1
- 1 2.5000000 1.0000000
+1 2.5000000 1.0000000
SODIUM
S 6
- 1 36166.4000000 0.0010320
- 2 5372.5800000 0.0080710
- 3 1213.2100000 0.0421290
- 4 339.6230000 0.1697890
- 5 109.5530000 0.5146210
- 6 38.7773000 0.3798170
+1 36166.4 0.001032
+2 5372.58 0.008071
+3 1213.21 0.042129
+4 339.623 0.169789
+5 109.553 0.514621
+6 38.7773 0.379817
S 3
- 1 38.7773000 0.3747620
- 2 14.5759000 0.5757690
- 3 5.2699300 0.1129330
+1 38.7773 0.374762
+2 14.5759 0.575769
+3 5.26993 0.112933
S 1
- 1 1.8277700 1.0000000
+1 1.82777 1.000000
S 1
- 1 0.6199480 1.0000000
+1 0.619948 1.000000
S 1
- 1 0.0572400 1.0000000
+1 0.057240 1.000000
S 1
- 1 0.0240480 1.0000000
+1 0.024048 1.000000
+S 1
+1 0.0076000 1.0000000
P 4
- 1 144.6450000 0.0114850
- 2 33.9074000 0.0823830
- 3 10.6285000 0.3196580
- 4 3.8238900 0.7012950
+1 144.645 0.011485
+2 33.9074 0.082383
+3 10.6285 0.319658
+4 3.82389 0.701295
P 2
- 1 1.4442900 0.6385060
- 2 0.5526210 0.4253650
+1 1.44429 0.638506
+2 0.552621 0.425365
P 1
- 1 0.1887200 1.0000000
+1 0.188720 1.000000
P 1
- 1 0.0465010 1.0000000
+1 0.046501 1.000000
P 1
- 1 0.0162850 1.0000000
-S 1
- 1 0.0076000 1.0000000
+1 0.016285 1.000000
P 1
- 1 0.0076000 1.0000000
+1 0.0076000 1.0000000
D 1
- 1 0.7000000 1.0000000
+1 0.7000 1.000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750 1.000000
D 1
- 1 0.0437500 1.0000000
+1 0.04375 1.000000
F 1
- 1 0.1500000 1.0000000
+1 0.1500000 1.0000000
MAGNESIUM
S 6
- 1 43866.5000000 0.0009180
- 2 6605.3700000 0.0070470
- 3 1513.2600000 0.0359410
- 4 432.3170000 0.1414610
- 5 142.1490000 0.4267640
- 6 51.3983000 0.4979750
+1 43866.5 0.000918
+2 6605.37 0.007047
+3 1513.26 0.035941
+4 432.317 0.141461
+5 142.149 0.426764
+6 51.3983 0.497975
S 3
- 1 51.3983000 0.2513550
- 2 19.9196000 0.6186710
- 3 8.0247400 0.1884170
+1 51.3983 0.251355
+2 19.9196 0.618671
+3 8.02474 0.188417
S 1
- 1 2.5081700 1.0000000
+1 2.50817 1.000000
S 1
- 1 0.8715310 1.0000000
+1 0.871531 1.000000
S 1
- 1 0.1081880 1.0000000
+1 0.108188 1.000000
S 1
- 1 0.0401300 1.0000000
+1 0.040130 1.000000
+S 1
+1 0.0146000 1.0000000
P 4
- 1 193.8540000 0.0101880
- 2 45.4420000 0.0753600
- 3 14.1864000 0.3074190
- 4 5.0575100 0.7175750
+1 193.854 0.010188
+2 45.4420 0.075360
+3 14.1864 0.307419
+4 5.05751 0.717575
P 2
- 1 1.8886100 0.6673390
- 2 0.7226520 0.3946490
+1 1.888610 0.667339
+2 0.722652 0.394649
P 1
- 1 0.2364170 1.0000000
+1 0.236417 1.000000
P 1
- 1 0.0933580 1.0000000
+1 0.093358 1.000000
P 1
- 1 0.0348090 1.0000000
-S 1
- 1 0.0146000 1.0000000
+1 0.034809 1.000000
P 1
- 1 0.0146000 1.0000000
+1 0.0146000 1.0000000
D 1
- 1 0.7000000 1.0000000
+1 0.7000 1.000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750 1.000000
D 1
- 1 0.0437500 1.0000000
+1 0.04375 1.000000
F 1
- 1 0.2000000 1.0000000
+1 0.2000000 1.0000000
ALUMINUM
S 6
- 1 54866.4890000 0.0008390
- 2 8211.7665000 0.0065270
- 3 1866.1761000 0.0336660
- 4 531.1293400 0.1329020
- 5 175.1179700 0.4012660
- 6 64.0055000 0.5313380
+1 54866.489 0.000839
+2 8211.7665 0.006527
+3 1866.1761 0.033666
+4 531.12934 0.132902
+5 175.11797 0.401266
+6 64.005500 0.531338
S 3
- 1 64.0055000 0.2023050
- 2 25.2925070 0.6247900
- 3 10.5349100 0.2274390
+1 64.005500 0.202305
+2 25.292507 0.624790
+3 10.534910 0.227439
S 1
- 1 3.2067110 1.0000000
+1 3.2067110 1.000000
S 1
- 1 1.1525550 1.0000000
+1 1.152555 1.000000
S 1
- 1 0.1766780 1.0000000
+1 0.1766780 1.000000
S 1
- 1 0.0652370 1.0000000
+1 0.0652370 1.000000
+S 1
+1 0.0318000 1.0000000
P 4
- 1 259.2836200 0.0094480
- 2 61.0768700 0.0709740
- 3 19.3032370 0.2956360
- 4 7.0108820 0.7282190
+1 259.28362 0.009448
+2 61.076870 0.070974
+3 19.303237 0.295636
+4 7.0108820 0.728219
P 2
- 1 2.6738650 0.6444670
- 2 1.0365960 0.4174130
+1 2.6738650 0.644467
+2 1.0365960 0.417413
P 1
- 1 0.3168190 1.0000000
+1 0.3168190 1.000000
P 1
- 1 0.1142570 1.0000000
+1 0.1142570 1.000000
P 1
- 1 0.0413970 1.0000000
-S 1
- 1 0.0318000 1.0000000
+1 0.041397 1.000000
P 1
- 1 0.0318000 1.0000000
+1 0.0318000 1.0000000
D 1
- 1 1.3000000 1.0000000
+1 1.3000 1.000000
D 1
- 1 0.3250000 1.0000000
+1 0.3250 1.000000
D 1
- 1 0.0812500 1.0000000
+1 0.08125 1.000000
F 1
- 1 0.2500000 1.0000000
+1 0.2500000 1.0000000
SILICON
S 6
- 1 69379.2300000 0.0007570
- 2 10354.9400000 0.0059320
- 3 2333.8796000 0.0310880
- 4 657.1429500 0.1249670
- 5 214.3011300 0.3868970
- 6 77.6291680 0.5548880
+1 69379.230 0.000757
+2 10354.940 0.005932
+3 2333.8796 0.031088
+4 657.14295 0.124967
+5 214.30113 0.386897
+6 77.629168 0.554888
S 3
- 1 77.6291680 0.1778810
- 2 30.6308070 0.6277650
- 3 12.8012950 0.2476230
+1 77.629168 0.177881
+2 30.630807 0.627765
+3 12.801295 0.247623
S 1
- 1 3.9268660 1.0000000
+1 3.9268660 1.000000
S 1
- 1 1.4523430 1.0000000
+1 1.4523430 1.000000
S 1
- 1 0.2562340 1.0000000
+1 0.256234 1.000000
S 1
- 1 0.0942790 1.0000000
+1 0.094279 1.000000
+S 1
+1 0.0331000 1.0000000
P 4
- 1 335.4831900 0.0088660
- 2 78.9003660 0.0682990
- 3 24.9881500 0.2909580
- 4 9.2197110 0.7321170
+1 335.48319 0.008866
+2 78.900366 0.068299
+3 24.988150 0.290958
+4 9.2197110 0.732117
P 2
- 1 3.6211400 0.6198790
- 2 1.4513100 0.4391480
+1 3.6211400 0.619879
+2 1.4513100 0.439148
P 1
- 1 0.5049770 1.0000000
+1 0.504977 1.000000
P 1
- 1 0.1863170 1.0000000
+1 0.186317 1.000000
P 1
- 1 0.0654320 1.0000000
-S 1
- 1 0.0331000 1.0000000
+1 0.065432 1.000000
P 1
- 1 0.0331000 1.0000000
+1 0.0331000 1.0000000
D 1
- 1 1.8000000 1.0000000
+1 1.8000 1.000000
D 1
- 1 0.4500000 1.0000000
+1 0.4500 1.000000
D 1
- 1 0.1125000 1.0000000
+1 0.1125 1.000000
F 1
- 1 0.3200000 1.0000000
+1 0.3200000 1.0000000
PHOSPHORUS
S 6
- 1 77492.4000000 0.0007810
- 2 11605.8000000 0.0060680
- 3 2645.9600000 0.0311600
- 4 754.9760000 0.1234310
- 5 248.7550000 0.3782090
- 6 91.1565000 0.5632620
+1 77492.4 0.000781
+2 11605.8 0.006068
+3 2645.96 0.031160
+4 754.976 0.123431
+5 248.755 0.378209
+6 91.1565 0.563262
S 3
- 1 91.1565000 0.1602550
- 2 36.2257000 0.6276470
- 3 15.2113000 0.2638490
+1 91.1565 0.160255
+2 36.2257 0.627647
+3 15.2113 0.263849
S 1
- 1 4.7941700 1.0000000
+1 4.79417 1.000000
S 1
- 1 1.8079300 1.0000000
+1 1.80793 1.000000
S 1
- 1 0.3568160 1.0000000
+1 0.356816 1.000000
S 1
- 1 0.1147830 1.0000000
+1 0.114783 1.000000
+S 1
+1 0.0348000 1.0000000
P 4
- 1 384.8430000 0.0092060
- 2 90.5521000 0.0698740
- 3 29.1339000 0.2924700
- 4 10.8862000 0.7281030
+1 384.843 0.009206
+2 90.5521 0.069874
+3 29.1339 0.292470
+4 10.8862 0.728103
P 2
- 1 4.3525900 0.6283490
- 2 1.7770600 0.4280440
+1 4.35259 0.628349
+2 1.77706 0.428044
P 1
- 1 0.6970050 1.0000000
+1 0.697005 1.000000
P 1
- 1 0.2535320 1.0000000
+1 0.253532 1.000000
P 1
- 1 0.0684930 1.0000000
-S 1
- 1 0.0348000 1.0000000
+1 0.068493 1.000000
P 1
- 1 0.0348000 1.0000000
+1 0.0348000 1.0000000
D 1
- 1 2.2000000 1.0000000
+1 2.2000 1.000000
D 1
- 1 0.5500000 1.0000000
+1 0.5500 1.000000
D 1
- 1 0.1375000 1.0000000
+1 0.1375 1.000000
F 1
- 1 0.4500000 1.0000000
+1 0.4500000 1.0000000
SULFUR
S 6
- 1 93413.4000000 0.0007430
- 2 13961.7000000 0.0057930
- 3 3169.9100000 0.0299540
- 4 902.4560000 0.1190280
- 5 297.1580000 0.3684320
- 6 108.7020000 0.5772990
+1 93413.4 0.000743
+2 13961.7 0.005793
+3 3169.91 0.029954
+4 902.456 0.119028
+5 297.158 0.368432
+6 108.702 0.577299
S 3
- 1 108.7020000 0.1431860
- 2 43.1553000 0.6244650
- 3 18.1079000 0.2833660
+1 108.702 0.143186
+2 43.1553 0.624465
+3 18.1079 0.283366
S 1
- 1 5.5600900 1.0000000
+1 5.56009 1.000000
S 1
- 1 2.1318300 1.0000000
+1 2.13183 1.000000
S 1
- 1 0.4204030 1.0000000
+1 0.420403 1.000000
S 1
- 1 0.1360450 1.0000000
+1 0.136045 1.000000
+S 1
+1 0.0405000 1.0000000
P 4
- 1 495.0400000 0.0083090
- 2 117.2210000 0.0640240
- 3 37.7749000 0.2776140
- 4 14.0584000 0.7450760
+1 495.040 0.008309
+2 117.221 0.064024
+3 37.7749 0.277614
+4 14.0584 0.745076
P 2
- 1 5.5657400 0.6137120
- 2 2.2629700 0.4438180
+1 5.56574 0.613712
+2 2.26297 0.443818
P 1
- 1 0.8079940 1.0000000
+1 0.807994 1.000000
P 1
- 1 0.2774600 1.0000000
+1 0.277460 1.000000
P 1
- 1 0.0771410 1.0000000
-S 1
- 1 0.0405000 1.0000000
+1 0.077141 1.000000
P 1
- 1 0.0405000 1.0000000
+1 0.0405000 1.0000000
D 1
- 1 2.6000000 1.0000000
+1 2.6000 1.000000
D 1
- 1 0.6500000 1.0000000
+1 0.6500 1.000000
D 1
- 1 0.1625000 1.0000000
+1 0.1625 1.000000
F 1
- 1 0.5500000 1.0000000
+1 0.5500000 1.0000000
CHLORINE
S 6
- 1 105819.0000000 0.0007380
- 2 15872.0000000 0.0057180
- 3 3619.6500000 0.0294950
- 4 1030.8000000 0.1172860
- 5 339.9080000 0.3629490
- 6 124.5380000 0.5841490
+1 105819.0 0.000738
+2 15872.00 0.005718
+3 3619.650 0.029495
+4 1030.800 0.117286
+5 339.9080 0.362949
+6 124.5380 0.584149
S 3
- 1 124.5380000 0.1341770
- 2 49.5135000 0.6242500
- 3 20.8056000 0.2917560
+1 124.5380 0.134177
+2 49.51350 0.624250
+3 20.80560 0.291756
S 1
- 1 6.5834600 1.0000000
+1 6.583460 1.000000
S 1
- 1 2.5646800 1.0000000
+1 2.564680 1.000000
S 1
- 1 0.5597630 1.0000000
+1 0.559763 1.000000
S 1
- 1 0.1832730 1.0000000
+1 0.183273 1.000000
+S 1
+1 0.0483000 1.0000000
P 5
- 1 589.7760000 0.0023910
- 2 139.8490000 0.0185040
- 3 45.1413000 0.0813770
- 4 16.8733000 0.2215520
- 5 6.7411000 0.7725690
+1 589.7760 0.002391
+2 139.8490 0.018504
+3 45.14130 0.081377
+4 16.87330 0.221552
+5 6.741100 0.772569
P 2
- 1 6.7411000 -1.5722440
- 2 2.7715200 0.9923890
+1 6.741100 -1.572244
+2 2.771520 0.992389
P 1
- 1 1.0238700 1.0000000
+1 1.023870 1.000000
P 1
- 1 0.3813680 1.0000000
+1 0.381368 1.000000
P 1
- 1 0.1094370 1.0000000
-S 1
- 1 0.0483000 1.0000000
+1 0.109437 1.000000
P 1
- 1 0.0483000 1.0000000
+1 0.0483000 1.0000000
D 1
- 1 3.0000000 1.0000000
+1 3.0000 1.000000
D 1
- 1 0.7500000 1.0000000
+1 0.7500 1.000000
D 1
- 1 0.1875000 1.0000000
+1 0.1875 1.000000
F 1
- 1 0.7000000 1.0000000
+1 0.7000000 1.0000000
ARGON
S 6
- 1 118022.3800000 0.0007470
- 2 17683.5410000 0.0057900
- 3 4027.7657000 0.0299190
- 4 1145.3977000 0.1192060
- 5 377.1637500 0.3690280
- 6 138.1596900 0.5764590
+1 118022.38 0.000747
+2 17683.541 0.005790
+3 4027.7657 0.029919
+4 1145.3977 0.119206
+5 377.16375 0.369028
+6 138.15969 0.576459
S 3
- 1 138.1596900 0.1439270
- 2 54.9891170 0.6229380
- 3 23.1706670 0.2839640
+1 138.15969 0.143927
+2 54.989117 0.622938
+3 23.170667 0.283964
S 1
- 1 7.3778600 1.0000000
+1 7.3778600 1.000000
S 1
- 1 2.9236880 1.0000000
+1 2.9236880 1.000000
S 1
- 1 0.6504050 1.0000000
+1 0.6504050 1.000000
S 1
- 1 0.2328250 1.0000000
+1 0.2328250 1.000000
+S 1
+1 0.0600000 1.0000000
P 5
- 1 663.0620100 0.0030820
- 2 157.0928100 0.0241650
- 3 50.2311000 0.1082230
- 4 18.6353450 0.2941920
- 5 7.4465370 0.6878620
+1 663.06201 0.003082
+2 157.09281 0.024165
+3 50.231100 0.108223
+4 18.635345 0.294192
+5 7.4465370 0.687862
P 2
- 1 7.4465370 -0.1214482
- 2 3.0956980 0.1632370
+1 7.4465370 -0.1214482
+2 3.0956980 0.1632370
P 1
- 1 1.1064630 1.0000000
+1 1.1064630 1.000000
P 1
- 1 0.4156010 1.0000000
+1 0.4156010 1.000000
P 1
- 1 0.1454490 1.0000000
-S 1
- 1 0.0600000 1.0000000
+1 0.1454490 1.000000
P 1
- 1 0.0600000 1.0000000
+1 0.0600000 1.0000000
D 1
- 1 3.4000000 1.0000000
+1 3.4000 1.000000
D 1
- 1 0.8500000 1.0000000
+1 0.8500 1.000000
D 1
- 1 0.2125000 1.0000000
+1 0.2125 1.000000
F 1
- 1 0.8500000 1.0000000
-
-
+1 0.8500000 1.0000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-311++g_star_star b/data/basis/6-311++g_star_star
index 2d0d06e2..b74a471b 100644
--- a/data/basis/6-311++g_star_star
+++ b/data/basis/6-311++g_star_star
@@ -1,697 +1,711 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-311++G**
+! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with
+! diffuse+polarization on all atoms
+! Role: orbital
+! Version: 0 (Data from the Original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 33.8650000 0.0254938
- 2 5.0947900 0.1903730
- 3 1.1587900 0.8521610
+1 33.86500 0.0254938
+2 5.094790 0.190373
+3 1.158790 0.852161
S 1
- 1 0.3258400 1.0000000
+1 0.325840 1.000000
S 1
- 1 0.1027410 1.0000000
+1 0.102741 1.000000
S 1
- 1 0.0360000 1.0000000
+1 0.0360000 1.0000000
P 1
- 1 0.7500000 1.0000000
+1 0.750 1.000000
LITHIUM
S 6
- 1 900.4600000 0.00228704
- 2 134.4330000 0.0176350
- 3 30.4365000 0.0873434
- 4 8.6263900 0.2809770
- 5 2.4833200 0.6587410
- 6 0.3031790 0.1187120
+1 900.4600 0.00228704
+2 134.4330 0.0176350
+3 30.43650 0.0873434
+4 8.626390 0.2809770
+5 2.483320 0.6587410
+6 0.303179 0.118712
S 3
- 1 4.8689000 0.0933293
- 2 0.8569240 0.9430450
- 3 0.2432270 -0.0027983
+1 4.868900 0.0933293
+2 0.856924 0.9430450
+3 0.243227 -0.00279827
+S 1
+1 0.0635070 1.000000
+S 1
+1 0.0243683 1.000000
+S 1
+1 0.0074000 1.0000000
P 3
- 1 4.8689000 0.0327661
- 2 0.8569240 0.1597920
- 3 0.2432270 0.8856670
-S 1
- 1 0.0635070 1.0000000
+1 4.868900 0.0327661
+2 0.856924 0.1597920
+3 0.243227 0.8856670
P 1
- 1 0.0635070 1.0000000
-S 1
- 1 0.0243683 1.0000000
+1 0.0635070 1.000000
P 1
- 1 0.0243683 1.0000000
-S 1
- 1 0.0074000 1.0000000
+1 0.0243683 1.000000
P 1
- 1 0.0074000 1.0000000
+1 0.0074000 1.0000000
D 1
- 1 0.2000000 1.0000000
+1 0.200 1.000000
BERYLLIUM
S 6
- 1 1682.8000000 0.00228574
- 2 251.7150000 0.0175938
- 3 57.4116000 0.0863315
- 4 16.5171000 0.2818350
- 5 4.8536400 0.6405940
- 6 0.6268630 0.1444670
+1 1682.800 0.00228574
+2 251.7150 0.0175938
+3 57.41160 0.0863315
+4 16.51710 0.2818350
+5 4.853640 0.6405940
+6 0.626863 0.1444670
S 3
- 1 8.3093800 0.1086210
- 2 1.7407500 0.9273010
- 3 0.4858160 -0.0029717
+1 8.309380 0.108621
+2 1.740750 0.927301
+3 0.485816 -0.00297169
+S 1
+1 0.163613 1.000000
+S 1
+1 0.0567285 1.000000
+S 1
+1 0.0207000 1.0000000
P 3
- 1 8.3093800 0.0361344
- 2 1.7407500 0.2169580
- 3 0.4858160 0.8418390
-S 1
- 1 0.1636130 1.0000000
+1 8.309380 0.0361344
+2 1.740750 0.216958
+3 0.485816 0.841839
P 1
- 1 0.1636130 1.0000000
-S 1
- 1 0.0567285 1.0000000
+1 0.163613 1.000000
P 1
- 1 0.0567285 1.0000000
-S 1
- 1 0.0207000 1.0000000
+1 0.0567285 1.000000
P 1
- 1 0.0207000 1.0000000
+1 0.0207000 1.0000000
D 1
- 1 0.2550000 1.0000000
+1 0.255 1.000000
BORON
S 6
- 1 2858.8900000 0.00215375
- 2 428.1400000 0.0165823
- 3 97.5282000 0.0821870
- 4 27.9693000 0.2766180
- 5 8.2157700 0.6293160
- 6 1.1127800 0.1737700
+1 2858.890 0.00215375
+2 428.1400 0.0165823
+3 97.52820 0.0821870
+4 27.96930 0.2766180
+5 8.215770 0.6293160
+6 1.112780 0.1737700
S 3
- 1 13.2415000 0.1174430
- 2 3.0016600 0.9180020
- 3 0.9128560 -0.0026510
+1 13.24150 0.117443
+2 3.001660 0.918002
+3 0.912856 -0.00265105
+S 1
+1 0.315454 1.000000
+S 1
+1 0.0988563 1.000000
+S 1
+1 0.0315000 1.0000000
P 3
- 1 13.2415000 0.0418100
- 2 3.0016600 0.2365750
- 3 0.9128560 0.8162140
-S 1
- 1 0.3154540 1.0000000
+1 13.24150 0.0418100
+2 3.001660 0.236575
+3 0.912856 0.816214
P 1
- 1 0.3154540 1.0000000
-S 1
- 1 0.0988563 1.0000000
+1 0.315454 1.000000
P 1
- 1 0.0988563 1.0000000
-S 1
- 1 0.0315000 1.0000000
+1 0.0988563 1.000000
P 1
- 1 0.0315000 1.0000000
+1 0.0315000 1.0000000
D 1
- 1 0.4010000 1.0000000
+1 0.401 1.000000
CARBON
S 6
- 1 4563.2400000 0.00196665
- 2 682.0240000 0.0152306
- 3 154.9730000 0.0761269
- 4 44.4553000 0.2608010
- 5 13.0290000 0.6164620
- 6 1.8277300 0.2210060
+1 4563.240 0.00196665
+2 682.0240 0.0152306
+3 154.9730 0.0761269
+4 44.45530 0.2608010
+5 13.02900 0.6164620
+6 1.827730 0.2210060
S 3
- 1 20.9642000 0.1146600
- 2 4.8033100 0.9199990
- 3 1.4593300 -0.0030307
+1 20.96420 0.114660
+2 4.803310 0.919999
+3 1.459330 -0.00303068
+S 1
+1 0.4834560 1.000000
+S 1
+1 0.1455850 1.000000
+S 1
+1 0.0438000 1.0000000
P 3
- 1 20.9642000 0.0402487
- 2 4.8033100 0.2375940
- 3 1.4593300 0.8158540
-S 1
- 1 0.4834560 1.0000000
+1 20.96420 0.0402487
+2 4.803310 0.237594
+3 1.459330 0.815854
P 1
- 1 0.4834560 1.0000000
-S 1
- 1 0.1455850 1.0000000
+1 0.4834560 1.000000
P 1
- 1 0.1455850 1.0000000
-S 1
- 1 0.0438000 1.0000000
+1 0.1455850 1.000000
P 1
- 1 0.0438000 1.0000000
+1 0.0438000 1.0000000
D 1
- 1 0.6260000 1.0000000
+1 0.626 1.000000
NITROGEN
S 6
- 1 6293.4800000 0.00196979
- 2 949.0440000 0.0149613
- 3 218.7760000 0.0735006
- 4 63.6916000 0.2489370
- 5 18.8282000 0.6024600
- 6 2.7202300 0.2562020
+1 6293.480 0.00196979
+2 949.0440 0.0149613
+3 218.7760 0.0735006
+4 63.69160 0.2489370
+5 18.82820 0.6024600
+6 2.720230 0.2562020
S 3
- 1 30.6331000 0.1119060
- 2 7.0261400 0.9216660
- 3 2.1120500 -0.0025692
+1 30.63310 0.111906
+2 7.026140 0.921666
+3 2.112050 -0.00256919
+S 1
+1 0.684009 1.000000
+S 1
+1 0.200878 1.000000
+S 1
+1 0.0639000 1.0000000
P 3
- 1 30.6331000 0.0383119
- 2 7.0261400 0.2374030
- 3 2.1120500 0.8175920
-S 1
- 1 0.6840090 1.0000000
+1 30.63310 0.0383119
+2 7.026140 0.237403
+3 2.112050 0.817592
P 1
- 1 0.6840090 1.0000000
-S 1
- 1 0.2008780 1.0000000
+1 0.684009 1.000000
P 1
- 1 0.2008780 1.0000000
-S 1
- 1 0.0639000 1.0000000
+1 0.200878 1.000000
P 1
- 1 0.0639000 1.0000000
+1 0.0639000 1.0000000
D 1
- 1 0.9130000 1.0000000
+1 0.913 1.000000
OXYGEN
S 6
- 1 8588.5000000 0.00189515
- 2 1297.2300000 0.0143859
- 3 299.2960000 0.0707320
- 4 87.3771000 0.2400010
- 5 25.6789000 0.5947970
- 6 3.7400400 0.2808020
+1 8588.500 0.00189515
+2 1297.230 0.0143859
+3 299.2960 0.0707320
+4 87.37710 0.2400010
+5 25.67890 0.5947970
+6 3.740040 0.2808020
S 3
- 1 42.1175000 0.1138890
- 2 9.6283700 0.9208110
- 3 2.8533200 -0.0032745
+1 42.11750 0.113889
+2 9.628370 0.920811
+3 2.853320 -0.00327447
+S 1
+1 0.905661 1.000000
+S 1
+1 0.255611 1.000000
+S 1
+1 0.0845000 1.0000000
P 3
- 1 42.1175000 0.0365114
- 2 9.6283700 0.2371530
- 3 2.8533200 0.8197020
-S 1
- 1 0.9056610 1.0000000
+1 42.11750 0.0365114
+2 9.628370 0.237153
+3 2.853320 0.819702
P 1
- 1 0.9056610 1.0000000
-S 1
- 1 0.2556110 1.0000000
+1 0.905661 1.000000
P 1
- 1 0.2556110 1.0000000
-S 1
- 1 0.0845000 1.0000000
+1 0.255611 1.000000
P 1
- 1 0.0845000 1.0000000
+1 0.0845000 1.0000000
D 1
- 1 1.2920000 1.0000000
+1 1.292 1.000000
FLUORINE
S 6
- 1 11427.1000000 0.00180093
- 2 1722.3500000 0.0137419
- 3 395.7460000 0.0681334
- 4 115.1390000 0.2333250
- 5 33.6026000 0.5890860
- 6 4.9190100 0.2995050
+1 11427.10 0.00180093
+2 1722.350 0.0137419
+3 395.7460 0.0681334
+4 115.1390 0.2333250
+5 33.60260 0.5890860
+6 4.919010 0.2995050
S 3
- 1 55.4441000 0.1145360
- 2 12.6323000 0.9205120
- 3 3.7175600 -0.0033780
+1 55.44410 0.114536
+2 12.63230 0.920512
+3 3.717560 -0.00337804
+S 1
+1 1.165450 1.000000
+S 1
+1 0.321892 1.000000
+S 1
+1 0.1076000 1.0000000
P 3
- 1 55.4441000 0.0354609
- 2 12.6323000 0.2374510
- 3 3.7175600 0.8204580
-S 1
- 1 1.1654500 1.0000000
+1 55.44410 0.0354609
+2 12.63230 0.237451
+3 3.717560 0.820458
P 1
- 1 1.1654500 1.0000000
-S 1
- 1 0.3218920 1.0000000
+1 1.165450 1.000000
P 1
- 1 0.3218920 1.0000000
-S 1
- 1 0.1076000 1.0000000
+1 0.321892 1.000000
P 1
- 1 0.1076000 1.0000000
+1 0.1076000 1.0000000
D 1
- 1 1.7500000 1.0000000
+1 1.750 1.000000
NEON
S 6
- 1 13995.7000000 0.00183276
- 2 2117.1000000 0.0138827
- 3 490.4250000 0.0680687
- 4 143.8330000 0.2313280
- 5 41.9265000 0.5858900
- 6 6.1568400 0.3058830
+1 13995.70 0.00183276
+2 2117.100 0.0138827
+3 490.4250 0.0680687
+4 143.8330 0.2313280
+5 41.92650 0.5858900
+6 6.156840 0.3058830
S 3
- 1 69.1211000 0.1191490
- 2 15.8350000 0.9173750
- 3 4.6732600 -0.0040584
+1 69.12110 0.1191490
+2 15.83500 0.9173750
+3 4.673260 -0.00405839
+S 1
+1 1.457560 1.000000
+S 1
+1 0.397057 1.000000
+S 1
+1 0.1300000 1.0000000
P 3
- 1 69.1211000 0.0356574
- 2 15.8350000 0.2394770
- 3 4.6732600 0.8184610
-S 1
- 1 1.4575600 1.0000000
+1 69.12110 0.0356574
+2 15.83500 0.2394770
+3 4.673260 0.8184610
P 1
- 1 1.4575600 1.0000000
-S 1
- 1 0.3970570 1.0000000
+1 1.457560 1.000000
P 1
- 1 0.3970570 1.0000000
-S 1
- 1 0.1300000 1.0000000
+1 0.397057 1.000000
P 1
- 1 0.1300000 1.0000000
+1 0.1300000 1.0000000
D 1
- 1 2.3040000 1.0000000
+1 2.304 1.000000
SODIUM
S 6
- 1 36166.4000000 0.0010320
- 2 5372.5800000 0.0080710
- 3 1213.2100000 0.0421290
- 4 339.6230000 0.1697890
- 5 109.5530000 0.5146210
- 6 38.7773000 0.3798170
+1 36166.4 0.001032
+2 5372.58 0.008071
+3 1213.21 0.042129
+4 339.623 0.169789
+5 109.553 0.514621
+6 38.7773 0.379817
S 3
- 1 38.7773000 0.3747620
- 2 14.5759000 0.5757690
- 3 5.2699300 0.1129330
+1 38.7773 0.374762
+2 14.5759 0.575769
+3 5.26993 0.112933
S 1
- 1 1.8277700 1.0000000
+1 1.82777 1.000000
S 1
- 1 0.6199480 1.0000000
+1 0.619948 1.000000
S 1
- 1 0.0572400 1.0000000
+1 0.057240 1.000000
S 1
- 1 0.0240480 1.0000000
+1 0.024048 1.000000
+S 1
+1 0.0076000 1.0000000
P 4
- 1 144.6450000 0.0114850
- 2 33.9074000 0.0823830
- 3 10.6285000 0.3196580
- 4 3.8238900 0.7012950
+1 144.645 0.011485
+2 33.9074 0.082383
+3 10.6285 0.319658
+4 3.82389 0.701295
P 2
- 1 1.4442900 0.6385060
- 2 0.5526210 0.4253650
+1 1.44429 0.638506
+2 0.552621 0.425365
P 1
- 1 0.1887200 1.0000000
+1 0.188720 1.000000
P 1
- 1 0.0465010 1.0000000
+1 0.046501 1.000000
P 1
- 1 0.0162850 1.0000000
-S 1
- 1 0.0076000 1.0000000
+1 0.016285 1.000000
P 1
- 1 0.0076000 1.0000000
+1 0.0076000 1.0000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750000 1.0000000
MAGNESIUM
S 6
- 1 43866.5000000 0.0009180
- 2 6605.3700000 0.0070470
- 3 1513.2600000 0.0359410
- 4 432.3170000 0.1414610
- 5 142.1490000 0.4267640
- 6 51.3983000 0.4979750
+1 43866.5 0.000918
+2 6605.37 0.007047
+3 1513.26 0.035941
+4 432.317 0.141461
+5 142.149 0.426764
+6 51.3983 0.497975
S 3
- 1 51.3983000 0.2513550
- 2 19.9196000 0.6186710
- 3 8.0247400 0.1884170
+1 51.3983 0.251355
+2 19.9196 0.618671
+3 8.02474 0.188417
S 1
- 1 2.5081700 1.0000000
+1 2.50817 1.000000
S 1
- 1 0.8715310 1.0000000
+1 0.871531 1.000000
S 1
- 1 0.1081880 1.0000000
+1 0.108188 1.000000
S 1
- 1 0.0401300 1.0000000
+1 0.040130 1.000000
+S 1
+1 0.0146000 1.0000000
P 4
- 1 193.8540000 0.0101880
- 2 45.4420000 0.0753600
- 3 14.1864000 0.3074190
- 4 5.0575100 0.7175750
+1 193.854 0.010188
+2 45.4420 0.075360
+3 14.1864 0.307419
+4 5.05751 0.717575
P 2
- 1 1.8886100 0.6673390
- 2 0.7226520 0.3946490
+1 1.888610 0.667339
+2 0.722652 0.394649
P 1
- 1 0.2364170 1.0000000
+1 0.236417 1.000000
P 1
- 1 0.0933580 1.0000000
+1 0.093358 1.000000
P 1
- 1 0.0348090 1.0000000
-S 1
- 1 0.0146000 1.0000000
+1 0.034809 1.000000
P 1
- 1 0.0146000 1.0000000
+1 0.0146000 1.0000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750000 1.0000000
ALUMINUM
S 6
- 1 54866.4890000 0.0008390
- 2 8211.7665000 0.0065270
- 3 1866.1761000 0.0336660
- 4 531.1293400 0.1329020
- 5 175.1179700 0.4012660
- 6 64.0055000 0.5313380
+1 54866.489 0.000839
+2 8211.7665 0.006527
+3 1866.1761 0.033666
+4 531.12934 0.132902
+5 175.11797 0.401266
+6 64.005500 0.531338
S 3
- 1 64.0055000 0.2023050
- 2 25.2925070 0.6247900
- 3 10.5349100 0.2274390
+1 64.005500 0.202305
+2 25.292507 0.624790
+3 10.534910 0.227439
S 1
- 1 3.2067110 1.0000000
+1 3.2067110 1.000000
S 1
- 1 1.1525550 1.0000000
+1 1.152555 1.000000
S 1
- 1 0.1766780 1.0000000
+1 0.1766780 1.000000
S 1
- 1 0.0652370 1.0000000
+1 0.0652370 1.000000
+S 1
+1 0.0318000 1.0000000
P 4
- 1 259.2836200 0.0094480
- 2 61.0768700 0.0709740
- 3 19.3032370 0.2956360
- 4 7.0108820 0.7282190
+1 259.28362 0.009448
+2 61.076870 0.070974
+3 19.303237 0.295636
+4 7.0108820 0.728219
P 2
- 1 2.6738650 0.6444670
- 2 1.0365960 0.4174130
+1 2.6738650 0.644467
+2 1.0365960 0.417413
P 1
- 1 0.3168190 1.0000000
+1 0.3168190 1.000000
P 1
- 1 0.1142570 1.0000000
+1 0.1142570 1.000000
P 1
- 1 0.0413970 1.0000000
-S 1
- 1 0.0318000 1.0000000
+1 0.041397 1.000000
P 1
- 1 0.0318000 1.0000000
+1 0.0318000 1.0000000
D 1
- 1 0.3250000 1.0000000
+1 0.3250000 1.0000000
SILICON
S 6
- 1 69379.2300000 0.0007570
- 2 10354.9400000 0.0059320
- 3 2333.8796000 0.0310880
- 4 657.1429500 0.1249670
- 5 214.3011300 0.3868970
- 6 77.6291680 0.5548880
+1 69379.230 0.000757
+2 10354.940 0.005932
+3 2333.8796 0.031088
+4 657.14295 0.124967
+5 214.30113 0.386897
+6 77.629168 0.554888
S 3
- 1 77.6291680 0.1778810
- 2 30.6308070 0.6277650
- 3 12.8012950 0.2476230
+1 77.629168 0.177881
+2 30.630807 0.627765
+3 12.801295 0.247623
S 1
- 1 3.9268660 1.0000000
+1 3.9268660 1.000000
S 1
- 1 1.4523430 1.0000000
+1 1.4523430 1.000000
S 1
- 1 0.2562340 1.0000000
+1 0.256234 1.000000
S 1
- 1 0.0942790 1.0000000
+1 0.094279 1.000000
+S 1
+1 0.0331000 1.0000000
P 4
- 1 335.4831900 0.0088660
- 2 78.9003660 0.0682990
- 3 24.9881500 0.2909580
- 4 9.2197110 0.7321170
+1 335.48319 0.008866
+2 78.900366 0.068299
+3 24.988150 0.290958
+4 9.2197110 0.732117
P 2
- 1 3.6211400 0.6198790
- 2 1.4513100 0.4391480
+1 3.6211400 0.619879
+2 1.4513100 0.439148
P 1
- 1 0.5049770 1.0000000
+1 0.504977 1.000000
P 1
- 1 0.1863170 1.0000000
+1 0.186317 1.000000
P 1
- 1 0.0654320 1.0000000
-S 1
- 1 0.0331000 1.0000000
+1 0.065432 1.000000
P 1
- 1 0.0331000 1.0000000
+1 0.0331000 1.0000000
D 1
- 1 0.4500000 1.0000000
+1 0.4500000 1.0000000
PHOSPHORUS
S 6
- 1 77492.4000000 0.0007810
- 2 11605.8000000 0.0060680
- 3 2645.9600000 0.0311600
- 4 754.9760000 0.1234310
- 5 248.7550000 0.3782090
- 6 91.1565000 0.5632620
+1 77492.4 0.000781
+2 11605.8 0.006068
+3 2645.96 0.031160
+4 754.976 0.123431
+5 248.755 0.378209
+6 91.1565 0.563262
S 3
- 1 91.1565000 0.1602550
- 2 36.2257000 0.6276470
- 3 15.2113000 0.2638490
+1 91.1565 0.160255
+2 36.2257 0.627647
+3 15.2113 0.263849
S 1
- 1 4.7941700 1.0000000
+1 4.79417 1.000000
S 1
- 1 1.8079300 1.0000000
+1 1.80793 1.000000
S 1
- 1 0.3568160 1.0000000
+1 0.356816 1.000000
S 1
- 1 0.1147830 1.0000000
+1 0.114783 1.000000
+S 1
+1 0.0348000 1.0000000
P 4
- 1 384.8430000 0.0092060
- 2 90.5521000 0.0698740
- 3 29.1339000 0.2924700
- 4 10.8862000 0.7281030
+1 384.843 0.009206
+2 90.5521 0.069874
+3 29.1339 0.292470
+4 10.8862 0.728103
P 2
- 1 4.3525900 0.6283490
- 2 1.7770600 0.4280440
+1 4.35259 0.628349
+2 1.77706 0.428044
P 1
- 1 0.6970050 1.0000000
+1 0.697005 1.000000
P 1
- 1 0.2535320 1.0000000
+1 0.253532 1.000000
P 1
- 1 0.0684930 1.0000000
-S 1
- 1 0.0348000 1.0000000
+1 0.068493 1.000000
P 1
- 1 0.0348000 1.0000000
+1 0.0348000 1.0000000
D 1
- 1 0.5500000 1.0000000
+1 0.5500000 1.0000000
SULFUR
S 6
- 1 93413.4000000 0.0007430
- 2 13961.7000000 0.0057930
- 3 3169.9100000 0.0299540
- 4 902.4560000 0.1190280
- 5 297.1580000 0.3684320
- 6 108.7020000 0.5772990
+1 93413.4 0.000743
+2 13961.7 0.005793
+3 3169.91 0.029954
+4 902.456 0.119028
+5 297.158 0.368432
+6 108.702 0.577299
S 3
- 1 108.7020000 0.1431860
- 2 43.1553000 0.6244650
- 3 18.1079000 0.2833660
+1 108.702 0.143186
+2 43.1553 0.624465
+3 18.1079 0.283366
S 1
- 1 5.5600900 1.0000000
+1 5.56009 1.000000
S 1
- 1 2.1318300 1.0000000
+1 2.13183 1.000000
S 1
- 1 0.4204030 1.0000000
+1 0.420403 1.000000
S 1
- 1 0.1360450 1.0000000
+1 0.136045 1.000000
+S 1
+1 0.0405000 1.0000000
P 4
- 1 495.0400000 0.0083090
- 2 117.2210000 0.0640240
- 3 37.7749000 0.2776140
- 4 14.0584000 0.7450760
+1 495.040 0.008309
+2 117.221 0.064024
+3 37.7749 0.277614
+4 14.0584 0.745076
P 2
- 1 5.5657400 0.6137120
- 2 2.2629700 0.4438180
+1 5.56574 0.613712
+2 2.26297 0.443818
P 1
- 1 0.8079940 1.0000000
+1 0.807994 1.000000
P 1
- 1 0.2774600 1.0000000
+1 0.277460 1.000000
P 1
- 1 0.0771410 1.0000000
-S 1
- 1 0.0405000 1.0000000
+1 0.077141 1.000000
P 1
- 1 0.0405000 1.0000000
+1 0.0405000 1.0000000
D 1
- 1 0.6500000 1.0000000
+1 0.6500000 1.0000000
CHLORINE
S 6
- 1 105819.0000000 0.0007380
- 2 15872.0000000 0.0057180
- 3 3619.6500000 0.0294950
- 4 1030.8000000 0.1172860
- 5 339.9080000 0.3629490
- 6 124.5380000 0.5841490
+1 105819.0 0.000738
+2 15872.00 0.005718
+3 3619.650 0.029495
+4 1030.800 0.117286
+5 339.9080 0.362949
+6 124.5380 0.584149
S 3
- 1 124.5380000 0.1341770
- 2 49.5135000 0.6242500
- 3 20.8056000 0.2917560
+1 124.5380 0.134177
+2 49.51350 0.624250
+3 20.80560 0.291756
S 1
- 1 6.5834600 1.0000000
+1 6.583460 1.000000
S 1
- 1 2.5646800 1.0000000
+1 2.564680 1.000000
S 1
- 1 0.5597630 1.0000000
+1 0.559763 1.000000
S 1
- 1 0.1832730 1.0000000
+1 0.183273 1.000000
+S 1
+1 0.0483000 1.0000000
P 5
- 1 589.7760000 0.0023910
- 2 139.8490000 0.0185040
- 3 45.1413000 0.0813770
- 4 16.8733000 0.2215520
- 5 6.7411000 0.7725690
+1 589.7760 0.002391
+2 139.8490 0.018504
+3 45.14130 0.081377
+4 16.87330 0.221552
+5 6.741100 0.772569
P 2
- 1 6.7411000 -1.5722440
- 2 2.7715200 0.9923890
+1 6.741100 -1.572244
+2 2.771520 0.992389
P 1
- 1 1.0238700 1.0000000
+1 1.023870 1.000000
P 1
- 1 0.3813680 1.0000000
+1 0.381368 1.000000
P 1
- 1 0.1094370 1.0000000
-S 1
- 1 0.0483000 1.0000000
+1 0.109437 1.000000
P 1
- 1 0.0483000 1.0000000
+1 0.0483000 1.0000000
D 1
- 1 0.7500000 1.0000000
+1 0.7500000 1.0000000
ARGON
S 6
- 1 118022.3800000 0.0007470
- 2 17683.5410000 0.0057900
- 3 4027.7657000 0.0299190
- 4 1145.3977000 0.1192060
- 5 377.1637500 0.3690280
- 6 138.1596900 0.5764590
+1 118022.38 0.000747
+2 17683.541 0.005790
+3 4027.7657 0.029919
+4 1145.3977 0.119206
+5 377.16375 0.369028
+6 138.15969 0.576459
S 3
- 1 138.1596900 0.1439270
- 2 54.9891170 0.6229380
- 3 23.1706670 0.2839640
+1 138.15969 0.143927
+2 54.989117 0.622938
+3 23.170667 0.283964
S 1
- 1 7.3778600 1.0000000
+1 7.3778600 1.000000
S 1
- 1 2.9236880 1.0000000
+1 2.9236880 1.000000
S 1
- 1 0.6504050 1.0000000
+1 0.6504050 1.000000
S 1
- 1 0.2328250 1.0000000
+1 0.2328250 1.000000
+S 1
+1 0.0600000 1.0000000
P 5
- 1 663.0620100 0.0030820
- 2 157.0928100 0.0241650
- 3 50.2311000 0.1082230
- 4 18.6353450 0.2941920
- 5 7.4465370 0.6878620
+1 663.06201 0.003082
+2 157.09281 0.024165
+3 50.231100 0.108223
+4 18.635345 0.294192
+5 7.4465370 0.687862
P 2
- 1 7.4465370 -0.1214482
- 2 3.0956980 0.1632370
+1 7.4465370 -0.1214482
+2 3.0956980 0.1632370
P 1
- 1 1.1064630 1.0000000
+1 1.1064630 1.000000
P 1
- 1 0.4156010 1.0000000
+1 0.4156010 1.000000
P 1
- 1 0.1454490 1.0000000
-S 1
- 1 0.0600000 1.0000000
+1 0.1454490 1.000000
P 1
- 1 0.0600000 1.0000000
+1 0.0600000 1.0000000
D 1
- 1 0.8500000 1.0000000
+1 0.8500000 1.0000000
POTASSIUM
S 6
- 1 182594.0000000 0.000227747
- 2 27369.0000000 0.00176640
- 3 6229.1700000 0.00919497
- 4 1764.5800000 0.03745510
- 5 577.0510000 0.12204500
- 6 210.2490000 0.29899000
+1 182594. 0.000227747
+2 27369.0 0.00176640
+3 6229.17 0.00919497
+4 1764.58 0.03745510
+5 577.051 0.12204500
+6 210.249 0.29899000
S 2
- 1 82.6178000 0.4051470
- 2 33.2332000 0.2925320
+1 82.6178 0.405147
+2 33.2332 0.292532
S 1
- 1 8.1064900 1.0000000
+1 8.10649 1.000000
S 1
- 1 3.3340300 1.0000000
+1 3.33403 1.000000
S 1
- 1 0.8455440 1.0000000
+1 0.845544 1.000000
S 1
- 1 0.3282160 1.0000000
+1 0.3282160 1.000000
S 1
- 1 0.0364035 1.0000000
+1 0.0364035 1.000000
S 1
- 1 0.0176463 1.0000000
+1 0.0176463 1.000000
+S 1
+1 0.0047000 1.0000000
P 3
- 1 891.0540000 0.00218429
- 2 211.0160000 0.0175891
- 3 67.6714000 0.0817775
+1 891.054 0.00218429
+2 211.016 0.0175891
+3 67.6714 0.0817775
P 3
- 1 25.2715000 0.2456560
- 2 10.1390000 0.4339840
- 3 4.2018600 0.3623770
+1 25.2715 0.245656
+2 10.1390 0.433984
+3 4.20186 0.362377
P 1
- 1 1.6250700 1.0000000
+1 1.62507 1.000000
P 1
- 1 0.6437700 1.0000000
+1 0.64377 1.000000
P 1
- 1 0.2461300 1.0000000
+1 0.24613 1.000000
P 1
- 1 0.0454400 1.0000000
+1 0.04544 1.000000
P 1
- 1 0.0161600 1.0000000
-S 1
- 1 0.0047000 1.0000000
+1 0.01616 1.000000
P 1
- 1 0.0047000 1.0000000
+1 0.0047000 1.0000000
D 3
- 1 13.3700000 0.0316016
- 2 3.4210000 0.1568790
- 3 1.0630000 0.3905820
+1 13.37 0.0316016
+2 3.421 0.156879
+3 1.063 0.390582
D 1
- 1 0.2290000 1.0000000
+1 0.229000 1.000000
CALCIUM
S 6
- 1 202699.0000000 0.000222964
- 2 30382.5000000 0.00172932
- 3 6915.0800000 0.00900226
- 4 1959.0200000 0.0366699
- 5 640.9360000 0.1194100
- 6 233.9770000 0.2918250
+1 202699. 0.000222964
+2 30382.5 0.00172932
+3 6915.08 0.00900226
+4 1959.02 0.0366699
+5 640.936 0.119410
+6 233.977 0.291825
S 2
- 1 92.2892000 0.4044150
- 2 37.2545000 0.2963130
+1 92.2892 0.404415
+2 37.2545 0.296313
S 1
- 1 9.1319800 1.0000000
+1 9.13198 1.000000
S 1
- 1 3.8177900 1.0000000
+1 3.81779 1.000000
S 1
- 1 1.0493500 1.0000000
+1 1.04935 1.000000
S 1
- 1 0.4286600 1.0000000
+1 0.428660 1.000000
S 1
- 1 0.0628226 1.0000000
+1 0.0628226 1.000000
S 1
- 1 0.0260162 1.0000000
+1 0.0260162 1.000000
+S 1
+1 0.0071000 1.0000000
P 3
- 1 1019.7600000 0.00205986
- 2 241.5960000 0.01665010
- 3 77.6370000 0.07776460
+1 1019.76 0.00205986
+2 241.596 0.01665010
+3 77.6370 0.07776460
P 3
- 1 29.1154000 0.2418060
- 2 11.7626000 0.4325780
- 3 4.9228900 0.3673250
+1 29.1154 0.241806
+2 11.7626 0.432578
+3 4.92289 0.367325
P 1
- 1 1.9064500 1.0000000
+1 1.90645 1.000000
P 1
- 1 0.7369000 1.0000000
+1 0.73690 1.000000
P 1
- 1 0.2764200 1.0000000
+1 0.27642 1.000000
P 1
- 1 0.0602700 1.0000000
+1 0.06027 1.000000
P 1
- 1 0.0179100 1.0000000
-S 1
- 1 0.0071000 1.0000000
+1 0.01791 1.000000
P 1
- 1 0.0071000 1.0000000
+1 0.0071000 1.0000000
D 3
- 1 15.0800000 0.0368947
- 2 3.9260000 0.1778200
- 3 1.2330000 0.4255130
+1 15.08 0.0368947
+2 3.926 0.1778200
+3 1.233 0.4255130
D 1
- 1 0.2600000 1.0000000
-
-
+1 0.260000 1.000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-311+g_star b/data/basis/6-311+g_star
index 14ec3a44..8e3089b1 100644
--- a/data/basis/6-311+g_star
+++ b/data/basis/6-311+g_star
@@ -1,3 +1,18 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-311+G*
+! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with
+! diffuse+polarization on heavy atoms
+! Role: orbital
+! Version: 0 (Data from the Original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
1 33.86500 0.0254938
@@ -20,684 +35,683 @@ S 1
LITHIUM
S 6
- 1 900.4600000 0.00228704
- 2 134.4330000 0.0176350
- 3 30.4365000 0.0873434
- 4 8.6263900 0.2809770
- 5 2.4833200 0.6587410
- 6 0.3031790 0.1187120
+1 900.4600 0.00228704
+2 134.4330 0.0176350
+3 30.43650 0.0873434
+4 8.626390 0.2809770
+5 2.483320 0.6587410
+6 0.303179 0.118712
S 3
- 1 4.8689000 0.0933293
- 2 0.8569240 0.9430450
- 3 0.2432270 -0.0027983
+1 4.868900 0.0933293
+2 0.856924 0.9430450
+3 0.243227 -0.00279827
+S 1
+1 0.0635070 1.000000
+S 1
+1 0.0243683 1.000000
+S 1
+1 0.0074000 1.0000000
P 3
- 1 4.8689000 0.0327661
- 2 0.8569240 0.1597920
- 3 0.2432270 0.8856670
-S 1
- 1 0.0635070 1.0000000
+1 4.868900 0.0327661
+2 0.856924 0.1597920
+3 0.243227 0.8856670
P 1
- 1 0.0635070 1.0000000
-S 1
- 1 0.0243683 1.0000000
+1 0.0635070 1.000000
P 1
- 1 0.0243683 1.0000000
-S 1
- 1 0.0074000 1.0000000
+1 0.0243683 1.000000
P 1
- 1 0.0074000 1.0000000
+1 0.0074000 1.0000000
D 1
- 1 0.2000000 1.0000000
+1 0.200 1.000000
BERYLLIUM
S 6
- 1 1682.8000000 0.00228574
- 2 251.7150000 0.0175938
- 3 57.4116000 0.0863315
- 4 16.5171000 0.2818350
- 5 4.8536400 0.6405940
- 6 0.6268630 0.1444670
+1 1682.800 0.00228574
+2 251.7150 0.0175938
+3 57.41160 0.0863315
+4 16.51710 0.2818350
+5 4.853640 0.6405940
+6 0.626863 0.1444670
S 3
- 1 8.3093800 0.1086210
- 2 1.7407500 0.9273010
- 3 0.4858160 -0.0029717
+1 8.309380 0.108621
+2 1.740750 0.927301
+3 0.485816 -0.00297169
+S 1
+1 0.163613 1.000000
+S 1
+1 0.0567285 1.000000
+S 1
+1 0.0207000 1.0000000
P 3
- 1 8.3093800 0.0361344
- 2 1.7407500 0.2169580
- 3 0.4858160 0.8418390
-S 1
- 1 0.1636130 1.0000000
+1 8.309380 0.0361344
+2 1.740750 0.216958
+3 0.485816 0.841839
P 1
- 1 0.1636130 1.0000000
-S 1
- 1 0.0567285 1.0000000
+1 0.163613 1.000000
P 1
- 1 0.0567285 1.0000000
-S 1
- 1 0.0207000 1.0000000
+1 0.0567285 1.000000
P 1
- 1 0.0207000 1.0000000
+1 0.0207000 1.0000000
D 1
- 1 0.2550000 1.0000000
+1 0.255 1.000000
BORON
S 6
- 1 2858.8900000 0.00215375
- 2 428.1400000 0.0165823
- 3 97.5282000 0.0821870
- 4 27.9693000 0.2766180
- 5 8.2157700 0.6293160
- 6 1.1127800 0.1737700
+1 2858.890 0.00215375
+2 428.1400 0.0165823
+3 97.52820 0.0821870
+4 27.96930 0.2766180
+5 8.215770 0.6293160
+6 1.112780 0.1737700
S 3
- 1 13.2415000 0.1174430
- 2 3.0016600 0.9180020
- 3 0.9128560 -0.0026510
+1 13.24150 0.117443
+2 3.001660 0.918002
+3 0.912856 -0.00265105
+S 1
+1 0.315454 1.000000
+S 1
+1 0.0988563 1.000000
+S 1
+1 0.0315000 1.0000000
P 3
- 1 13.2415000 0.0418100
- 2 3.0016600 0.2365750
- 3 0.9128560 0.8162140
-S 1
- 1 0.3154540 1.0000000
+1 13.24150 0.0418100
+2 3.001660 0.236575
+3 0.912856 0.816214
P 1
- 1 0.3154540 1.0000000
-S 1
- 1 0.0988563 1.0000000
+1 0.315454 1.000000
P 1
- 1 0.0988563 1.0000000
-S 1
- 1 0.0315000 1.0000000
+1 0.0988563 1.000000
P 1
- 1 0.0315000 1.0000000
+1 0.0315000 1.0000000
D 1
- 1 0.4010000 1.0000000
+1 0.401 1.000000
CARBON
S 6
- 1 4563.2400000 0.00196665
- 2 682.0240000 0.0152306
- 3 154.9730000 0.0761269
- 4 44.4553000 0.2608010
- 5 13.0290000 0.6164620
- 6 1.8277300 0.2210060
+1 4563.240 0.00196665
+2 682.0240 0.0152306
+3 154.9730 0.0761269
+4 44.45530 0.2608010
+5 13.02900 0.6164620
+6 1.827730 0.2210060
S 3
- 1 20.9642000 0.1146600
- 2 4.8033100 0.9199990
- 3 1.4593300 -0.0030307
+1 20.96420 0.114660
+2 4.803310 0.919999
+3 1.459330 -0.00303068
+S 1
+1 0.4834560 1.000000
+S 1
+1 0.1455850 1.000000
+S 1
+1 0.0438000 1.0000000
P 3
- 1 20.9642000 0.0402487
- 2 4.8033100 0.2375940
- 3 1.4593300 0.8158540
-S 1
- 1 0.4834560 1.0000000
+1 20.96420 0.0402487
+2 4.803310 0.237594
+3 1.459330 0.815854
P 1
- 1 0.4834560 1.0000000
-S 1
- 1 0.1455850 1.0000000
+1 0.4834560 1.000000
P 1
- 1 0.1455850 1.0000000
-S 1
- 1 0.0438000 1.0000000
+1 0.1455850 1.000000
P 1
- 1 0.0438000 1.0000000
+1 0.0438000 1.0000000
D 1
- 1 0.6260000 1.0000000
+1 0.626 1.000000
NITROGEN
S 6
- 1 6293.4800000 0.00196979
- 2 949.0440000 0.0149613
- 3 218.7760000 0.0735006
- 4 63.6916000 0.2489370
- 5 18.8282000 0.6024600
- 6 2.7202300 0.2562020
+1 6293.480 0.00196979
+2 949.0440 0.0149613
+3 218.7760 0.0735006
+4 63.69160 0.2489370
+5 18.82820 0.6024600
+6 2.720230 0.2562020
S 3
- 1 30.6331000 0.1119060
- 2 7.0261400 0.9216660
- 3 2.1120500 -0.0025692
+1 30.63310 0.111906
+2 7.026140 0.921666
+3 2.112050 -0.00256919
+S 1
+1 0.684009 1.000000
+S 1
+1 0.200878 1.000000
+S 1
+1 0.0639000 1.0000000
P 3
- 1 30.6331000 0.0383119
- 2 7.0261400 0.2374030
- 3 2.1120500 0.8175920
-S 1
- 1 0.6840090 1.0000000
+1 30.63310 0.0383119
+2 7.026140 0.237403
+3 2.112050 0.817592
P 1
- 1 0.6840090 1.0000000
-S 1
- 1 0.2008780 1.0000000
+1 0.684009 1.000000
P 1
- 1 0.2008780 1.0000000
-S 1
- 1 0.0639000 1.0000000
+1 0.200878 1.000000
P 1
- 1 0.0639000 1.0000000
+1 0.0639000 1.0000000
D 1
- 1 0.9130000 1.0000000
+1 0.913 1.000000
OXYGEN
S 6
- 1 8588.5000000 0.00189515
- 2 1297.2300000 0.0143859
- 3 299.2960000 0.0707320
- 4 87.3771000 0.2400010
- 5 25.6789000 0.5947970
- 6 3.7400400 0.2808020
+1 8588.500 0.00189515
+2 1297.230 0.0143859
+3 299.2960 0.0707320
+4 87.37710 0.2400010
+5 25.67890 0.5947970
+6 3.740040 0.2808020
S 3
- 1 42.1175000 0.1138890
- 2 9.6283700 0.9208110
- 3 2.8533200 -0.0032745
+1 42.11750 0.113889
+2 9.628370 0.920811
+3 2.853320 -0.00327447
+S 1
+1 0.905661 1.000000
+S 1
+1 0.255611 1.000000
+S 1
+1 0.0845000 1.0000000
P 3
- 1 42.1175000 0.0365114
- 2 9.6283700 0.2371530
- 3 2.8533200 0.8197020
-S 1
- 1 0.9056610 1.0000000
+1 42.11750 0.0365114
+2 9.628370 0.237153
+3 2.853320 0.819702
P 1
- 1 0.9056610 1.0000000
-S 1
- 1 0.2556110 1.0000000
+1 0.905661 1.000000
P 1
- 1 0.2556110 1.0000000
-S 1
- 1 0.0845000 1.0000000
+1 0.255611 1.000000
P 1
- 1 0.0845000 1.0000000
+1 0.0845000 1.0000000
D 1
- 1 1.2920000 1.0000000
+1 1.292 1.000000
FLUORINE
S 6
- 1 11427.1000000 0.00180093
- 2 1722.3500000 0.0137419
- 3 395.7460000 0.0681334
- 4 115.1390000 0.2333250
- 5 33.6026000 0.5890860
- 6 4.9190100 0.2995050
+1 11427.10 0.00180093
+2 1722.350 0.0137419
+3 395.7460 0.0681334
+4 115.1390 0.2333250
+5 33.60260 0.5890860
+6 4.919010 0.2995050
S 3
- 1 55.4441000 0.1145360
- 2 12.6323000 0.9205120
- 3 3.7175600 -0.0033780
+1 55.44410 0.114536
+2 12.63230 0.920512
+3 3.717560 -0.00337804
+S 1
+1 1.165450 1.000000
+S 1
+1 0.321892 1.000000
+S 1
+1 0.1076000 1.0000000
P 3
- 1 55.4441000 0.0354609
- 2 12.6323000 0.2374510
- 3 3.7175600 0.8204580
-S 1
- 1 1.1654500 1.0000000
+1 55.44410 0.0354609
+2 12.63230 0.237451
+3 3.717560 0.820458
P 1
- 1 1.1654500 1.0000000
-S 1
- 1 0.3218920 1.0000000
+1 1.165450 1.000000
P 1
- 1 0.3218920 1.0000000
-S 1
- 1 0.1076000 1.0000000
+1 0.321892 1.000000
P 1
- 1 0.1076000 1.0000000
+1 0.1076000 1.0000000
D 1
- 1 1.7500000 1.0000000
+1 1.750 1.000000
NEON
S 6
- 1 13995.7000000 0.00183276
- 2 2117.1000000 0.0138827
- 3 490.4250000 0.0680687
- 4 143.8330000 0.2313280
- 5 41.9265000 0.5858900
- 6 6.1568400 0.3058830
+1 13995.70 0.00183276
+2 2117.100 0.0138827
+3 490.4250 0.0680687
+4 143.8330 0.2313280
+5 41.92650 0.5858900
+6 6.156840 0.3058830
S 3
- 1 69.1211000 0.1191490
- 2 15.8350000 0.9173750
- 3 4.6732600 -0.0040584
+1 69.12110 0.1191490
+2 15.83500 0.9173750
+3 4.673260 -0.00405839
+S 1
+1 1.457560 1.000000
+S 1
+1 0.397057 1.000000
+S 1
+1 0.1300000 1.0000000
P 3
- 1 69.1211000 0.0356574
- 2 15.8350000 0.2394770
- 3 4.6732600 0.8184610
-S 1
- 1 1.4575600 1.0000000
+1 69.12110 0.0356574
+2 15.83500 0.2394770
+3 4.673260 0.8184610
P 1
- 1 1.4575600 1.0000000
-S 1
- 1 0.3970570 1.0000000
+1 1.457560 1.000000
P 1
- 1 0.3970570 1.0000000
-S 1
- 1 0.1300000 1.0000000
+1 0.397057 1.000000
P 1
- 1 0.1300000 1.0000000
+1 0.1300000 1.0000000
D 1
- 1 2.3040000 1.0000000
+1 2.304 1.000000
SODIUM
S 6
- 1 36166.4000000 0.0010320
- 2 5372.5800000 0.0080710
- 3 1213.2100000 0.0421290
- 4 339.6230000 0.1697890
- 5 109.5530000 0.5146210
- 6 38.7773000 0.3798170
+1 36166.4 0.001032
+2 5372.58 0.008071
+3 1213.21 0.042129
+4 339.623 0.169789
+5 109.553 0.514621
+6 38.7773 0.379817
S 3
- 1 38.7773000 0.3747620
- 2 14.5759000 0.5757690
- 3 5.2699300 0.1129330
+1 38.7773 0.374762
+2 14.5759 0.575769
+3 5.26993 0.112933
S 1
- 1 1.8277700 1.0000000
+1 1.82777 1.000000
S 1
- 1 0.6199480 1.0000000
+1 0.619948 1.000000
S 1
- 1 0.0572400 1.0000000
+1 0.057240 1.000000
S 1
- 1 0.0240480 1.0000000
+1 0.024048 1.000000
+S 1
+1 0.0076000 1.0000000
P 4
- 1 144.6450000 0.0114850
- 2 33.9074000 0.0823830
- 3 10.6285000 0.3196580
- 4 3.8238900 0.7012950
+1 144.645 0.011485
+2 33.9074 0.082383
+3 10.6285 0.319658
+4 3.82389 0.701295
P 2
- 1 1.4442900 0.6385060
- 2 0.5526210 0.4253650
+1 1.44429 0.638506
+2 0.552621 0.425365
P 1
- 1 0.1887200 1.0000000
+1 0.188720 1.000000
P 1
- 1 0.0465010 1.0000000
+1 0.046501 1.000000
P 1
- 1 0.0162850 1.0000000
-S 1
- 1 0.0076000 1.0000000
+1 0.016285 1.000000
P 1
- 1 0.0076000 1.0000000
+1 0.0076000 1.0000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750000 1.0000000
MAGNESIUM
S 6
- 1 43866.5000000 0.0009180
- 2 6605.3700000 0.0070470
- 3 1513.2600000 0.0359410
- 4 432.3170000 0.1414610
- 5 142.1490000 0.4267640
- 6 51.3983000 0.4979750
+1 43866.5 0.000918
+2 6605.37 0.007047
+3 1513.26 0.035941
+4 432.317 0.141461
+5 142.149 0.426764
+6 51.3983 0.497975
S 3
- 1 51.3983000 0.2513550
- 2 19.9196000 0.6186710
- 3 8.0247400 0.1884170
+1 51.3983 0.251355
+2 19.9196 0.618671
+3 8.02474 0.188417
S 1
- 1 2.5081700 1.0000000
+1 2.50817 1.000000
S 1
- 1 0.8715310 1.0000000
+1 0.871531 1.000000
S 1
- 1 0.1081880 1.0000000
+1 0.108188 1.000000
S 1
- 1 0.0401300 1.0000000
+1 0.040130 1.000000
+S 1
+1 0.0146000 1.0000000
P 4
- 1 193.8540000 0.0101880
- 2 45.4420000 0.0753600
- 3 14.1864000 0.3074190
- 4 5.0575100 0.7175750
+1 193.854 0.010188
+2 45.4420 0.075360
+3 14.1864 0.307419
+4 5.05751 0.717575
P 2
- 1 1.8886100 0.6673390
- 2 0.7226520 0.3946490
+1 1.888610 0.667339
+2 0.722652 0.394649
P 1
- 1 0.2364170 1.0000000
+1 0.236417 1.000000
P 1
- 1 0.0933580 1.0000000
+1 0.093358 1.000000
P 1
- 1 0.0348090 1.0000000
-S 1
- 1 0.0146000 1.0000000
+1 0.034809 1.000000
P 1
- 1 0.0146000 1.0000000
+1 0.0146000 1.0000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750000 1.0000000
ALUMINUM
S 6
- 1 54866.4890000 0.0008390
- 2 8211.7665000 0.0065270
- 3 1866.1761000 0.0336660
- 4 531.1293400 0.1329020
- 5 175.1179700 0.4012660
- 6 64.0055000 0.5313380
+1 54866.489 0.000839
+2 8211.7665 0.006527
+3 1866.1761 0.033666
+4 531.12934 0.132902
+5 175.11797 0.401266
+6 64.005500 0.531338
S 3
- 1 64.0055000 0.2023050
- 2 25.2925070 0.6247900
- 3 10.5349100 0.2274390
+1 64.005500 0.202305
+2 25.292507 0.624790
+3 10.534910 0.227439
S 1
- 1 3.2067110 1.0000000
+1 3.2067110 1.000000
S 1
- 1 1.1525550 1.0000000
+1 1.152555 1.000000
S 1
- 1 0.1766780 1.0000000
+1 0.1766780 1.000000
S 1
- 1 0.0652370 1.0000000
+1 0.0652370 1.000000
+S 1
+1 0.0318000 1.0000000
P 4
- 1 259.2836200 0.0094480
- 2 61.0768700 0.0709740
- 3 19.3032370 0.2956360
- 4 7.0108820 0.7282190
+1 259.28362 0.009448
+2 61.076870 0.070974
+3 19.303237 0.295636
+4 7.0108820 0.728219
P 2
- 1 2.6738650 0.6444670
- 2 1.0365960 0.4174130
+1 2.6738650 0.644467
+2 1.0365960 0.417413
P 1
- 1 0.3168190 1.0000000
+1 0.3168190 1.000000
P 1
- 1 0.1142570 1.0000000
+1 0.1142570 1.000000
P 1
- 1 0.0413970 1.0000000
-S 1
- 1 0.0318000 1.0000000
+1 0.041397 1.000000
P 1
- 1 0.0318000 1.0000000
+1 0.0318000 1.0000000
D 1
- 1 0.3250000 1.0000000
+1 0.3250000 1.0000000
SILICON
S 6
- 1 69379.2300000 0.0007570
- 2 10354.9400000 0.0059320
- 3 2333.8796000 0.0310880
- 4 657.1429500 0.1249670
- 5 214.3011300 0.3868970
- 6 77.6291680 0.5548880
+1 69379.230 0.000757
+2 10354.940 0.005932
+3 2333.8796 0.031088
+4 657.14295 0.124967
+5 214.30113 0.386897
+6 77.629168 0.554888
S 3
- 1 77.6291680 0.1778810
- 2 30.6308070 0.6277650
- 3 12.8012950 0.2476230
+1 77.629168 0.177881
+2 30.630807 0.627765
+3 12.801295 0.247623
S 1
- 1 3.9268660 1.0000000
+1 3.9268660 1.000000
S 1
- 1 1.4523430 1.0000000
+1 1.4523430 1.000000
S 1
- 1 0.2562340 1.0000000
+1 0.256234 1.000000
S 1
- 1 0.0942790 1.0000000
+1 0.094279 1.000000
+S 1
+1 0.0331000 1.0000000
P 4
- 1 335.4831900 0.0088660
- 2 78.9003660 0.0682990
- 3 24.9881500 0.2909580
- 4 9.2197110 0.7321170
+1 335.48319 0.008866
+2 78.900366 0.068299
+3 24.988150 0.290958
+4 9.2197110 0.732117
P 2
- 1 3.6211400 0.6198790
- 2 1.4513100 0.4391480
+1 3.6211400 0.619879
+2 1.4513100 0.439148
P 1
- 1 0.5049770 1.0000000
+1 0.504977 1.000000
P 1
- 1 0.1863170 1.0000000
+1 0.186317 1.000000
P 1
- 1 0.0654320 1.0000000
-S 1
- 1 0.0331000 1.0000000
+1 0.065432 1.000000
P 1
- 1 0.0331000 1.0000000
+1 0.0331000 1.0000000
D 1
- 1 0.4500000 1.0000000
+1 0.4500000 1.0000000
PHOSPHORUS
S 6
- 1 77492.4000000 0.0007810
- 2 11605.8000000 0.0060680
- 3 2645.9600000 0.0311600
- 4 754.9760000 0.1234310
- 5 248.7550000 0.3782090
- 6 91.1565000 0.5632620
+1 77492.4 0.000781
+2 11605.8 0.006068
+3 2645.96 0.031160
+4 754.976 0.123431
+5 248.755 0.378209
+6 91.1565 0.563262
S 3
- 1 91.1565000 0.1602550
- 2 36.2257000 0.6276470
- 3 15.2113000 0.2638490
+1 91.1565 0.160255
+2 36.2257 0.627647
+3 15.2113 0.263849
S 1
- 1 4.7941700 1.0000000
+1 4.79417 1.000000
S 1
- 1 1.8079300 1.0000000
+1 1.80793 1.000000
S 1
- 1 0.3568160 1.0000000
+1 0.356816 1.000000
S 1
- 1 0.1147830 1.0000000
+1 0.114783 1.000000
+S 1
+1 0.0348000 1.0000000
P 4
- 1 384.8430000 0.0092060
- 2 90.5521000 0.0698740
- 3 29.1339000 0.2924700
- 4 10.8862000 0.7281030
+1 384.843 0.009206
+2 90.5521 0.069874
+3 29.1339 0.292470
+4 10.8862 0.728103
P 2
- 1 4.3525900 0.6283490
- 2 1.7770600 0.4280440
+1 4.35259 0.628349
+2 1.77706 0.428044
P 1
- 1 0.6970050 1.0000000
+1 0.697005 1.000000
P 1
- 1 0.2535320 1.0000000
+1 0.253532 1.000000
P 1
- 1 0.0684930 1.0000000
-S 1
- 1 0.0348000 1.0000000
+1 0.068493 1.000000
P 1
- 1 0.0348000 1.0000000
+1 0.0348000 1.0000000
D 1
- 1 0.5500000 1.0000000
+1 0.5500000 1.0000000
SULFUR
S 6
- 1 93413.4000000 0.0007430
- 2 13961.7000000 0.0057930
- 3 3169.9100000 0.0299540
- 4 902.4560000 0.1190280
- 5 297.1580000 0.3684320
- 6 108.7020000 0.5772990
+1 93413.4 0.000743
+2 13961.7 0.005793
+3 3169.91 0.029954
+4 902.456 0.119028
+5 297.158 0.368432
+6 108.702 0.577299
S 3
- 1 108.7020000 0.1431860
- 2 43.1553000 0.6244650
- 3 18.1079000 0.2833660
+1 108.702 0.143186
+2 43.1553 0.624465
+3 18.1079 0.283366
S 1
- 1 5.5600900 1.0000000
+1 5.56009 1.000000
S 1
- 1 2.1318300 1.0000000
+1 2.13183 1.000000
S 1
- 1 0.4204030 1.0000000
+1 0.420403 1.000000
S 1
- 1 0.1360450 1.0000000
+1 0.136045 1.000000
+S 1
+1 0.0405000 1.0000000
P 4
- 1 495.0400000 0.0083090
- 2 117.2210000 0.0640240
- 3 37.7749000 0.2776140
- 4 14.0584000 0.7450760
+1 495.040 0.008309
+2 117.221 0.064024
+3 37.7749 0.277614
+4 14.0584 0.745076
P 2
- 1 5.5657400 0.6137120
- 2 2.2629700 0.4438180
+1 5.56574 0.613712
+2 2.26297 0.443818
P 1
- 1 0.8079940 1.0000000
+1 0.807994 1.000000
P 1
- 1 0.2774600 1.0000000
+1 0.277460 1.000000
P 1
- 1 0.0771410 1.0000000
-S 1
- 1 0.0405000 1.0000000
+1 0.077141 1.000000
P 1
- 1 0.0405000 1.0000000
+1 0.0405000 1.0000000
D 1
- 1 0.6500000 1.0000000
+1 0.6500000 1.0000000
CHLORINE
S 6
- 1 105819.0000000 0.0007380
- 2 15872.0000000 0.0057180
- 3 3619.6500000 0.0294950
- 4 1030.8000000 0.1172860
- 5 339.9080000 0.3629490
- 6 124.5380000 0.5841490
+1 105819.0 0.000738
+2 15872.00 0.005718
+3 3619.650 0.029495
+4 1030.800 0.117286
+5 339.9080 0.362949
+6 124.5380 0.584149
S 3
- 1 124.5380000 0.1341770
- 2 49.5135000 0.6242500
- 3 20.8056000 0.2917560
+1 124.5380 0.134177
+2 49.51350 0.624250
+3 20.80560 0.291756
S 1
- 1 6.5834600 1.0000000
+1 6.583460 1.000000
S 1
- 1 2.5646800 1.0000000
+1 2.564680 1.000000
S 1
- 1 0.5597630 1.0000000
+1 0.559763 1.000000
S 1
- 1 0.1832730 1.0000000
+1 0.183273 1.000000
+S 1
+1 0.0483000 1.0000000
P 5
- 1 589.7760000 0.0023910
- 2 139.8490000 0.0185040
- 3 45.1413000 0.0813770
- 4 16.8733000 0.2215520
- 5 6.7411000 0.7725690
+1 589.7760 0.002391
+2 139.8490 0.018504
+3 45.14130 0.081377
+4 16.87330 0.221552
+5 6.741100 0.772569
P 2
- 1 6.7411000 -1.5722440
- 2 2.7715200 0.9923890
+1 6.741100 -1.572244
+2 2.771520 0.992389
P 1
- 1 1.0238700 1.0000000
+1 1.023870 1.000000
P 1
- 1 0.3813680 1.0000000
+1 0.381368 1.000000
P 1
- 1 0.1094370 1.0000000
-S 1
- 1 0.0483000 1.0000000
+1 0.109437 1.000000
P 1
- 1 0.0483000 1.0000000
+1 0.0483000 1.0000000
D 1
- 1 0.7500000 1.0000000
+1 0.7500000 1.0000000
ARGON
S 6
- 1 118022.3800000 0.0007470
- 2 17683.5410000 0.0057900
- 3 4027.7657000 0.0299190
- 4 1145.3977000 0.1192060
- 5 377.1637500 0.3690280
- 6 138.1596900 0.5764590
+1 118022.38 0.000747
+2 17683.541 0.005790
+3 4027.7657 0.029919
+4 1145.3977 0.119206
+5 377.16375 0.369028
+6 138.15969 0.576459
S 3
- 1 138.1596900 0.1439270
- 2 54.9891170 0.6229380
- 3 23.1706670 0.2839640
+1 138.15969 0.143927
+2 54.989117 0.622938
+3 23.170667 0.283964
S 1
- 1 7.3778600 1.0000000
+1 7.3778600 1.000000
S 1
- 1 2.9236880 1.0000000
+1 2.9236880 1.000000
S 1
- 1 0.6504050 1.0000000
+1 0.6504050 1.000000
S 1
- 1 0.2328250 1.0000000
+1 0.2328250 1.000000
+S 1
+1 0.0600000 1.0000000
P 5
- 1 663.0620100 0.0030820
- 2 157.0928100 0.0241650
- 3 50.2311000 0.1082230
- 4 18.6353450 0.2941920
- 5 7.4465370 0.6878620
+1 663.06201 0.003082
+2 157.09281 0.024165
+3 50.231100 0.108223
+4 18.635345 0.294192
+5 7.4465370 0.687862
P 2
- 1 7.4465370 -0.1214482
- 2 3.0956980 0.1632370
+1 7.4465370 -0.1214482
+2 3.0956980 0.1632370
P 1
- 1 1.1064630 1.0000000
+1 1.1064630 1.000000
P 1
- 1 0.4156010 1.0000000
+1 0.4156010 1.000000
P 1
- 1 0.1454490 1.0000000
-S 1
- 1 0.0600000 1.0000000
+1 0.1454490 1.000000
P 1
- 1 0.0600000 1.0000000
+1 0.0600000 1.0000000
D 1
- 1 0.8500000 1.0000000
+1 0.8500000 1.0000000
POTASSIUM
S 6
- 1 182594.0000000 0.000227747
- 2 27369.0000000 0.00176640
- 3 6229.1700000 0.00919497
- 4 1764.5800000 0.03745510
- 5 577.0510000 0.12204500
- 6 210.2490000 0.29899000
+1 182594. 0.000227747
+2 27369.0 0.00176640
+3 6229.17 0.00919497
+4 1764.58 0.03745510
+5 577.051 0.12204500
+6 210.249 0.29899000
S 2
- 1 82.6178000 0.4051470
- 2 33.2332000 0.2925320
+1 82.6178 0.405147
+2 33.2332 0.292532
S 1
- 1 8.1064900 1.0000000
+1 8.10649 1.000000
S 1
- 1 3.3340300 1.0000000
+1 3.33403 1.000000
S 1
- 1 0.8455440 1.0000000
+1 0.845544 1.000000
S 1
- 1 0.3282160 1.0000000
+1 0.3282160 1.000000
S 1
- 1 0.0364035 1.0000000
+1 0.0364035 1.000000
S 1
- 1 0.0176463 1.0000000
+1 0.0176463 1.000000
+S 1
+1 0.0047000 1.0000000
P 3
- 1 891.0540000 0.00218429
- 2 211.0160000 0.0175891
- 3 67.6714000 0.0817775
+1 891.054 0.00218429
+2 211.016 0.0175891
+3 67.6714 0.0817775
P 3
- 1 25.2715000 0.2456560
- 2 10.1390000 0.4339840
- 3 4.2018600 0.3623770
+1 25.2715 0.245656
+2 10.1390 0.433984
+3 4.20186 0.362377
P 1
- 1 1.6250700 1.0000000
+1 1.62507 1.000000
P 1
- 1 0.6437700 1.0000000
+1 0.64377 1.000000
P 1
- 1 0.2461300 1.0000000
+1 0.24613 1.000000
P 1
- 1 0.0454400 1.0000000
+1 0.04544 1.000000
P 1
- 1 0.0161600 1.0000000
-S 1
- 1 0.0047000 1.0000000
+1 0.01616 1.000000
P 1
- 1 0.0047000 1.0000000
+1 0.0047000 1.0000000
D 3
- 1 13.3700000 0.0316016
- 2 3.4210000 0.1568790
- 3 1.0630000 0.3905820
+1 13.37 0.0316016
+2 3.421 0.156879
+3 1.063 0.390582
D 1
- 1 0.2290000 1.0000000
+1 0.229000 1.000000
CALCIUM
S 6
- 1 202699.0000000 0.000222964
- 2 30382.5000000 0.00172932
- 3 6915.0800000 0.00900226
- 4 1959.0200000 0.0366699
- 5 640.9360000 0.1194100
- 6 233.9770000 0.2918250
+1 202699. 0.000222964
+2 30382.5 0.00172932
+3 6915.08 0.00900226
+4 1959.02 0.0366699
+5 640.936 0.119410
+6 233.977 0.291825
S 2
- 1 92.2892000 0.4044150
- 2 37.2545000 0.2963130
+1 92.2892 0.404415
+2 37.2545 0.296313
S 1
- 1 9.1319800 1.0000000
+1 9.13198 1.000000
S 1
- 1 3.8177900 1.0000000
+1 3.81779 1.000000
S 1
- 1 1.0493500 1.0000000
+1 1.04935 1.000000
S 1
- 1 0.4286600 1.0000000
+1 0.428660 1.000000
S 1
- 1 0.0628226 1.0000000
+1 0.0628226 1.000000
S 1
- 1 0.0260162 1.0000000
+1 0.0260162 1.000000
+S 1
+1 0.0071000 1.0000000
P 3
- 1 1019.7600000 0.00205986
- 2 241.5960000 0.01665010
- 3 77.6370000 0.07776460
+1 1019.76 0.00205986
+2 241.596 0.01665010
+3 77.6370 0.07776460
P 3
- 1 29.1154000 0.2418060
- 2 11.7626000 0.4325780
- 3 4.9228900 0.3673250
+1 29.1154 0.241806
+2 11.7626 0.432578
+3 4.92289 0.367325
P 1
- 1 1.9064500 1.0000000
+1 1.90645 1.000000
P 1
- 1 0.7369000 1.0000000
+1 0.73690 1.000000
P 1
- 1 0.2764200 1.0000000
+1 0.27642 1.000000
P 1
- 1 0.0602700 1.0000000
+1 0.06027 1.000000
P 1
- 1 0.0179100 1.0000000
-S 1
- 1 0.0071000 1.0000000
+1 0.01791 1.000000
P 1
- 1 0.0071000 1.0000000
+1 0.0071000 1.0000000
D 3
- 1 15.0800000 0.0368947
- 2 3.9260000 0.1778200
- 3 1.2330000 0.4255130
+1 15.08 0.0368947
+2 3.926 0.1778200
+3 1.233 0.4255130
D 1
- 1 0.2600000 1.0000000
-
-
+1 0.260000 1.000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-311G_star b/data/basis/6-311G_star
index c9cb224c..9afffe5f 100644
--- a/data/basis/6-311G_star
+++ b/data/basis/6-311G_star
@@ -1,3 +1,17 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-311G*
+! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
+! Role: orbital
+! Version: 0 (Data from the Original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
1 33.86500 0.0254938
@@ -20,996 +34,995 @@ S 1
LITHIUM
S 6
- 1 900.4600000 0.00228704
- 2 134.4330000 0.0176350
- 3 30.4365000 0.0873434
- 4 8.6263900 0.2809770
- 5 2.4833200 0.6587410
- 6 0.3031790 0.1187120
+1 900.4600 0.00228704
+2 134.4330 0.0176350
+3 30.43650 0.0873434
+4 8.626390 0.2809770
+5 2.483320 0.6587410
+6 0.303179 0.118712
S 3
- 1 4.8689000 0.0933293
- 2 0.8569240 0.9430450
- 3 0.2432270 -0.0027983
+1 4.868900 0.0933293
+2 0.856924 0.9430450
+3 0.243227 -0.00279827
+S 1
+1 0.0635070 1.000000
+S 1
+1 0.0243683 1.000000
P 3
- 1 4.8689000 0.0327661
- 2 0.8569240 0.1597920
- 3 0.2432270 0.8856670
-S 1
- 1 0.0635070 1.0000000
+1 4.868900 0.0327661
+2 0.856924 0.1597920
+3 0.243227 0.8856670
P 1
- 1 0.0635070 1.0000000
-S 1
- 1 0.0243683 1.0000000
+1 0.0635070 1.000000
P 1
- 1 0.0243683 1.0000000
+1 0.0243683 1.000000
D 1
- 1 0.2000000 1.0000000
+1 0.200 1.000000
BERYLLIUM
S 6
- 1 1682.8000000 0.00228574
- 2 251.7150000 0.0175938
- 3 57.4116000 0.0863315
- 4 16.5171000 0.2818350
- 5 4.8536400 0.6405940
- 6 0.6268630 0.1444670
+1 1682.800 0.00228574
+2 251.7150 0.0175938
+3 57.41160 0.0863315
+4 16.51710 0.2818350
+5 4.853640 0.6405940
+6 0.626863 0.1444670
S 3
- 1 8.3093800 0.1086210
- 2 1.7407500 0.9273010
- 3 0.4858160 -0.0029717
+1 8.309380 0.108621
+2 1.740750 0.927301
+3 0.485816 -0.00297169
+S 1
+1 0.163613 1.000000
+S 1
+1 0.0567285 1.000000
P 3
- 1 8.3093800 0.0361344
- 2 1.7407500 0.2169580
- 3 0.4858160 0.8418390
-S 1
- 1 0.1636130 1.0000000
+1 8.309380 0.0361344
+2 1.740750 0.216958
+3 0.485816 0.841839
P 1
- 1 0.1636130 1.0000000
-S 1
- 1 0.0567285 1.0000000
+1 0.163613 1.000000
P 1
- 1 0.0567285 1.0000000
+1 0.0567285 1.000000
D 1
- 1 0.2550000 1.0000000
+1 0.255 1.000000
BORON
S 6
- 1 2858.8900000 0.00215375
- 2 428.1400000 0.0165823
- 3 97.5282000 0.0821870
- 4 27.9693000 0.2766180
- 5 8.2157700 0.6293160
- 6 1.1127800 0.1737700
+1 2858.890 0.00215375
+2 428.1400 0.0165823
+3 97.52820 0.0821870
+4 27.96930 0.2766180
+5 8.215770 0.6293160
+6 1.112780 0.1737700
S 3
- 1 13.2415000 0.1174430
- 2 3.0016600 0.9180020
- 3 0.9128560 -0.0026510
+1 13.24150 0.117443
+2 3.001660 0.918002
+3 0.912856 -0.00265105
+S 1
+1 0.315454 1.000000
+S 1
+1 0.0988563 1.000000
P 3
- 1 13.2415000 0.0418100
- 2 3.0016600 0.2365750
- 3 0.9128560 0.8162140
-S 1
- 1 0.3154540 1.0000000
+1 13.24150 0.0418100
+2 3.001660 0.236575
+3 0.912856 0.816214
P 1
- 1 0.3154540 1.0000000
-S 1
- 1 0.0988563 1.0000000
+1 0.315454 1.000000
P 1
- 1 0.0988563 1.0000000
+1 0.0988563 1.000000
D 1
- 1 0.4010000 1.0000000
+1 0.401 1.000000
CARBON
S 6
- 1 4563.2400000 0.00196665
- 2 682.0240000 0.0152306
- 3 154.9730000 0.0761269
- 4 44.4553000 0.2608010
- 5 13.0290000 0.6164620
- 6 1.8277300 0.2210060
+1 4563.240 0.00196665
+2 682.0240 0.0152306
+3 154.9730 0.0761269
+4 44.45530 0.2608010
+5 13.02900 0.6164620
+6 1.827730 0.2210060
S 3
- 1 20.9642000 0.1146600
- 2 4.8033100 0.9199990
- 3 1.4593300 -0.0030307
+1 20.96420 0.114660
+2 4.803310 0.919999
+3 1.459330 -0.00303068
+S 1
+1 0.4834560 1.000000
+S 1
+1 0.1455850 1.000000
P 3
- 1 20.9642000 0.0402487
- 2 4.8033100 0.2375940
- 3 1.4593300 0.8158540
-S 1
- 1 0.4834560 1.0000000
+1 20.96420 0.0402487
+2 4.803310 0.237594
+3 1.459330 0.815854
P 1
- 1 0.4834560 1.0000000
-S 1
- 1 0.1455850 1.0000000
+1 0.4834560 1.000000
P 1
- 1 0.1455850 1.0000000
+1 0.1455850 1.000000
D 1
- 1 0.6260000 1.0000000
+1 0.626 1.000000
NITROGEN
S 6
- 1 6293.4800000 0.00196979
- 2 949.0440000 0.0149613
- 3 218.7760000 0.0735006
- 4 63.6916000 0.2489370
- 5 18.8282000 0.6024600
- 6 2.7202300 0.2562020
+1 6293.480 0.00196979
+2 949.0440 0.0149613
+3 218.7760 0.0735006
+4 63.69160 0.2489370
+5 18.82820 0.6024600
+6 2.720230 0.2562020
S 3
- 1 30.6331000 0.1119060
- 2 7.0261400 0.9216660
- 3 2.1120500 -0.0025692
+1 30.63310 0.111906
+2 7.026140 0.921666
+3 2.112050 -0.00256919
+S 1
+1 0.684009 1.000000
+S 1
+1 0.200878 1.000000
P 3
- 1 30.6331000 0.0383119
- 2 7.0261400 0.2374030
- 3 2.1120500 0.8175920
-S 1
- 1 0.6840090 1.0000000
+1 30.63310 0.0383119
+2 7.026140 0.237403
+3 2.112050 0.817592
P 1
- 1 0.6840090 1.0000000
-S 1
- 1 0.2008780 1.0000000
+1 0.684009 1.000000
P 1
- 1 0.2008780 1.0000000
+1 0.200878 1.000000
D 1
- 1 0.9130000 1.0000000
+1 0.913 1.000000
OXYGEN
S 6
- 1 8588.5000000 0.00189515
- 2 1297.2300000 0.0143859
- 3 299.2960000 0.0707320
- 4 87.3771000 0.2400010
- 5 25.6789000 0.5947970
- 6 3.7400400 0.2808020
+1 8588.500 0.00189515
+2 1297.230 0.0143859
+3 299.2960 0.0707320
+4 87.37710 0.2400010
+5 25.67890 0.5947970
+6 3.740040 0.2808020
S 3
- 1 42.1175000 0.1138890
- 2 9.6283700 0.9208110
- 3 2.8533200 -0.0032745
+1 42.11750 0.113889
+2 9.628370 0.920811
+3 2.853320 -0.00327447
+S 1
+1 0.905661 1.000000
+S 1
+1 0.255611 1.000000
P 3
- 1 42.1175000 0.0365114
- 2 9.6283700 0.2371530
- 3 2.8533200 0.8197020
-S 1
- 1 0.9056610 1.0000000
+1 42.11750 0.0365114
+2 9.628370 0.237153
+3 2.853320 0.819702
P 1
- 1 0.9056610 1.0000000
-S 1
- 1 0.2556110 1.0000000
+1 0.905661 1.000000
P 1
- 1 0.2556110 1.0000000
+1 0.255611 1.000000
D 1
- 1 1.2920000 1.0000000
+1 1.292 1.000000
FLUORINE
S 6
- 1 11427.1000000 0.00180093
- 2 1722.3500000 0.0137419
- 3 395.7460000 0.0681334
- 4 115.1390000 0.2333250
- 5 33.6026000 0.5890860
- 6 4.9190100 0.2995050
+1 11427.10 0.00180093
+2 1722.350 0.0137419
+3 395.7460 0.0681334
+4 115.1390 0.2333250
+5 33.60260 0.5890860
+6 4.919010 0.2995050
S 3
- 1 55.4441000 0.1145360
- 2 12.6323000 0.9205120
- 3 3.7175600 -0.0033780
+1 55.44410 0.114536
+2 12.63230 0.920512
+3 3.717560 -0.00337804
+S 1
+1 1.165450 1.000000
+S 1
+1 0.321892 1.000000
P 3
- 1 55.4441000 0.0354609
- 2 12.6323000 0.2374510
- 3 3.7175600 0.8204580
-S 1
- 1 1.1654500 1.0000000
+1 55.44410 0.0354609
+2 12.63230 0.237451
+3 3.717560 0.820458
P 1
- 1 1.1654500 1.0000000
-S 1
- 1 0.3218920 1.0000000
+1 1.165450 1.000000
P 1
- 1 0.3218920 1.0000000
+1 0.321892 1.000000
D 1
- 1 1.7500000 1.0000000
+1 1.750 1.000000
NEON
S 6
- 1 13995.7000000 0.00183276
- 2 2117.1000000 0.0138827
- 3 490.4250000 0.0680687
- 4 143.8330000 0.2313280
- 5 41.9265000 0.5858900
- 6 6.1568400 0.3058830
+1 13995.70 0.00183276
+2 2117.100 0.0138827
+3 490.4250 0.0680687
+4 143.8330 0.2313280
+5 41.92650 0.5858900
+6 6.156840 0.3058830
S 3
- 1 69.1211000 0.1191490
- 2 15.8350000 0.9173750
- 3 4.6732600 -0.0040584
+1 69.12110 0.1191490
+2 15.83500 0.9173750
+3 4.673260 -0.00405839
+S 1
+1 1.457560 1.000000
+S 1
+1 0.397057 1.000000
P 3
- 1 69.1211000 0.0356574
- 2 15.8350000 0.2394770
- 3 4.6732600 0.8184610
-S 1
- 1 1.4575600 1.0000000
+1 69.12110 0.0356574
+2 15.83500 0.2394770
+3 4.673260 0.8184610
P 1
- 1 1.4575600 1.0000000
-S 1
- 1 0.3970570 1.0000000
+1 1.457560 1.000000
P 1
- 1 0.3970570 1.0000000
+1 0.397057 1.000000
D 1
- 1 2.3040000 1.0000000
+1 2.304 1.000000
SODIUM
S 6
- 1 36166.4000000 0.0010320
- 2 5372.5800000 0.0080710
- 3 1213.2100000 0.0421290
- 4 339.6230000 0.1697890
- 5 109.5530000 0.5146210
- 6 38.7773000 0.3798170
+1 36166.4 0.001032
+2 5372.58 0.008071
+3 1213.21 0.042129
+4 339.623 0.169789
+5 109.553 0.514621
+6 38.7773 0.379817
S 3
- 1 38.7773000 0.3747620
- 2 14.5759000 0.5757690
- 3 5.2699300 0.1129330
+1 38.7773 0.374762
+2 14.5759 0.575769
+3 5.26993 0.112933
S 1
- 1 1.8277700 1.0000000
+1 1.82777 1.000000
S 1
- 1 0.6199480 1.0000000
+1 0.619948 1.000000
S 1
- 1 0.0572400 1.0000000
+1 0.057240 1.000000
S 1
- 1 0.0240480 1.0000000
+1 0.024048 1.000000
P 4
- 1 144.6450000 0.0114850
- 2 33.9074000 0.0823830
- 3 10.6285000 0.3196580
- 4 3.8238900 0.7012950
+1 144.645 0.011485
+2 33.9074 0.082383
+3 10.6285 0.319658
+4 3.82389 0.701295
P 2
- 1 1.4442900 0.6385060
- 2 0.5526210 0.4253650
+1 1.44429 0.638506
+2 0.552621 0.425365
P 1
- 1 0.1887200 1.0000000
+1 0.188720 1.000000
P 1
- 1 0.0465010 1.0000000
+1 0.046501 1.000000
P 1
- 1 0.0162850 1.0000000
+1 0.016285 1.000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750000 1.0000000
MAGNESIUM
S 6
- 1 43866.5000000 0.0009180
- 2 6605.3700000 0.0070470
- 3 1513.2600000 0.0359410
- 4 432.3170000 0.1414610
- 5 142.1490000 0.4267640
- 6 51.3983000 0.4979750
+1 43866.5 0.000918
+2 6605.37 0.007047
+3 1513.26 0.035941
+4 432.317 0.141461
+5 142.149 0.426764
+6 51.3983 0.497975
S 3
- 1 51.3983000 0.2513550
- 2 19.9196000 0.6186710
- 3 8.0247400 0.1884170
+1 51.3983 0.251355
+2 19.9196 0.618671
+3 8.02474 0.188417
S 1
- 1 2.5081700 1.0000000
+1 2.50817 1.000000
S 1
- 1 0.8715310 1.0000000
+1 0.871531 1.000000
S 1
- 1 0.1081880 1.0000000
+1 0.108188 1.000000
S 1
- 1 0.0401300 1.0000000
+1 0.040130 1.000000
P 4
- 1 193.8540000 0.0101880
- 2 45.4420000 0.0753600
- 3 14.1864000 0.3074190
- 4 5.0575100 0.7175750
+1 193.854 0.010188
+2 45.4420 0.075360
+3 14.1864 0.307419
+4 5.05751 0.717575
P 2
- 1 1.8886100 0.6673390
- 2 0.7226520 0.3946490
+1 1.888610 0.667339
+2 0.722652 0.394649
P 1
- 1 0.2364170 1.0000000
+1 0.236417 1.000000
P 1
- 1 0.0933580 1.0000000
+1 0.093358 1.000000
P 1
- 1 0.0348090 1.0000000
+1 0.034809 1.000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750000 1.0000000
ALUMINUM
S 6
- 1 54866.4890000 0.0008390
- 2 8211.7665000 0.0065270
- 3 1866.1761000 0.0336660
- 4 531.1293400 0.1329020
- 5 175.1179700 0.4012660
- 6 64.0055000 0.5313380
+1 54866.489 0.000839
+2 8211.7665 0.006527
+3 1866.1761 0.033666
+4 531.12934 0.132902
+5 175.11797 0.401266
+6 64.005500 0.531338
S 3
- 1 64.0055000 0.2023050
- 2 25.2925070 0.6247900
- 3 10.5349100 0.2274390
+1 64.005500 0.202305
+2 25.292507 0.624790
+3 10.534910 0.227439
S 1
- 1 3.2067110 1.0000000
+1 3.2067110 1.000000
S 1
- 1 1.1525550 1.0000000
+1 1.152555 1.000000
S 1
- 1 0.1766780 1.0000000
+1 0.1766780 1.000000
S 1
- 1 0.0652370 1.0000000
+1 0.0652370 1.000000
P 4
- 1 259.2836200 0.0094480
- 2 61.0768700 0.0709740
- 3 19.3032370 0.2956360
- 4 7.0108820 0.7282190
+1 259.28362 0.009448
+2 61.076870 0.070974
+3 19.303237 0.295636
+4 7.0108820 0.728219
P 2
- 1 2.6738650 0.6444670
- 2 1.0365960 0.4174130
+1 2.6738650 0.644467
+2 1.0365960 0.417413
P 1
- 1 0.3168190 1.0000000
+1 0.3168190 1.000000
P 1
- 1 0.1142570 1.0000000
+1 0.1142570 1.000000
P 1
- 1 0.0413970 1.0000000
+1 0.041397 1.000000
D 1
- 1 0.3250000 1.0000000
+1 0.3250000 1.0000000
SILICON
S 6
- 1 69379.2300000 0.0007570
- 2 10354.9400000 0.0059320
- 3 2333.8796000 0.0310880
- 4 657.1429500 0.1249670
- 5 214.3011300 0.3868970
- 6 77.6291680 0.5548880
+1 69379.230 0.000757
+2 10354.940 0.005932
+3 2333.8796 0.031088
+4 657.14295 0.124967
+5 214.30113 0.386897
+6 77.629168 0.554888
S 3
- 1 77.6291680 0.1778810
- 2 30.6308070 0.6277650
- 3 12.8012950 0.2476230
+1 77.629168 0.177881
+2 30.630807 0.627765
+3 12.801295 0.247623
S 1
- 1 3.9268660 1.0000000
+1 3.9268660 1.000000
S 1
- 1 1.4523430 1.0000000
+1 1.4523430 1.000000
S 1
- 1 0.2562340 1.0000000
+1 0.256234 1.000000
S 1
- 1 0.0942790 1.0000000
+1 0.094279 1.000000
P 4
- 1 335.4831900 0.0088660
- 2 78.9003660 0.0682990
- 3 24.9881500 0.2909580
- 4 9.2197110 0.7321170
+1 335.48319 0.008866
+2 78.900366 0.068299
+3 24.988150 0.290958
+4 9.2197110 0.732117
P 2
- 1 3.6211400 0.6198790
- 2 1.4513100 0.4391480
+1 3.6211400 0.619879
+2 1.4513100 0.439148
P 1
- 1 0.5049770 1.0000000
+1 0.504977 1.000000
P 1
- 1 0.1863170 1.0000000
+1 0.186317 1.000000
P 1
- 1 0.0654320 1.0000000
+1 0.065432 1.000000
D 1
- 1 0.4500000 1.0000000
+1 0.4500000 1.0000000
PHOSPHORUS
S 6
- 1 77492.4000000 0.0007810
- 2 11605.8000000 0.0060680
- 3 2645.9600000 0.0311600
- 4 754.9760000 0.1234310
- 5 248.7550000 0.3782090
- 6 91.1565000 0.5632620
+1 77492.4 0.000781
+2 11605.8 0.006068
+3 2645.96 0.031160
+4 754.976 0.123431
+5 248.755 0.378209
+6 91.1565 0.563262
S 3
- 1 91.1565000 0.1602550
- 2 36.2257000 0.6276470
- 3 15.2113000 0.2638490
+1 91.1565 0.160255
+2 36.2257 0.627647
+3 15.2113 0.263849
S 1
- 1 4.7941700 1.0000000
+1 4.79417 1.000000
S 1
- 1 1.8079300 1.0000000
+1 1.80793 1.000000
S 1
- 1 0.3568160 1.0000000
+1 0.356816 1.000000
S 1
- 1 0.1147830 1.0000000
+1 0.114783 1.000000
P 4
- 1 384.8430000 0.0092060
- 2 90.5521000 0.0698740
- 3 29.1339000 0.2924700
- 4 10.8862000 0.7281030
+1 384.843 0.009206
+2 90.5521 0.069874
+3 29.1339 0.292470
+4 10.8862 0.728103
P 2
- 1 4.3525900 0.6283490
- 2 1.7770600 0.4280440
+1 4.35259 0.628349
+2 1.77706 0.428044
P 1
- 1 0.6970050 1.0000000
+1 0.697005 1.000000
P 1
- 1 0.2535320 1.0000000
+1 0.253532 1.000000
P 1
- 1 0.0684930 1.0000000
+1 0.068493 1.000000
D 1
- 1 0.5500000 1.0000000
+1 0.5500000 1.0000000
SULFUR
S 6
- 1 93413.4000000 0.0007430
- 2 13961.7000000 0.0057930
- 3 3169.9100000 0.0299540
- 4 902.4560000 0.1190280
- 5 297.1580000 0.3684320
- 6 108.7020000 0.5772990
+1 93413.4 0.000743
+2 13961.7 0.005793
+3 3169.91 0.029954
+4 902.456 0.119028
+5 297.158 0.368432
+6 108.702 0.577299
S 3
- 1 108.7020000 0.1431860
- 2 43.1553000 0.6244650
- 3 18.1079000 0.2833660
+1 108.702 0.143186
+2 43.1553 0.624465
+3 18.1079 0.283366
S 1
- 1 5.5600900 1.0000000
+1 5.56009 1.000000
S 1
- 1 2.1318300 1.0000000
+1 2.13183 1.000000
S 1
- 1 0.4204030 1.0000000
+1 0.420403 1.000000
S 1
- 1 0.1360450 1.0000000
+1 0.136045 1.000000
P 4
- 1 495.0400000 0.0083090
- 2 117.2210000 0.0640240
- 3 37.7749000 0.2776140
- 4 14.0584000 0.7450760
+1 495.040 0.008309
+2 117.221 0.064024
+3 37.7749 0.277614
+4 14.0584 0.745076
P 2
- 1 5.5657400 0.6137120
- 2 2.2629700 0.4438180
+1 5.56574 0.613712
+2 2.26297 0.443818
P 1
- 1 0.8079940 1.0000000
+1 0.807994 1.000000
P 1
- 1 0.2774600 1.0000000
+1 0.277460 1.000000
P 1
- 1 0.0771410 1.0000000
+1 0.077141 1.000000
D 1
- 1 0.6500000 1.0000000
+1 0.6500000 1.0000000
CHLORINE
S 6
- 1 105819.0000000 0.0007380
- 2 15872.0000000 0.0057180
- 3 3619.6500000 0.0294950
- 4 1030.8000000 0.1172860
- 5 339.9080000 0.3629490
- 6 124.5380000 0.5841490
+1 105819.0 0.000738
+2 15872.00 0.005718
+3 3619.650 0.029495
+4 1030.800 0.117286
+5 339.9080 0.362949
+6 124.5380 0.584149
S 3
- 1 124.5380000 0.1341770
- 2 49.5135000 0.6242500
- 3 20.8056000 0.2917560
+1 124.5380 0.134177
+2 49.51350 0.624250
+3 20.80560 0.291756
S 1
- 1 6.5834600 1.0000000
+1 6.583460 1.000000
S 1
- 1 2.5646800 1.0000000
+1 2.564680 1.000000
S 1
- 1 0.5597630 1.0000000
+1 0.559763 1.000000
S 1
- 1 0.1832730 1.0000000
+1 0.183273 1.000000
P 5
- 1 589.7760000 0.0023910
- 2 139.8490000 0.0185040
- 3 45.1413000 0.0813770
- 4 16.8733000 0.2215520
- 5 6.7411000 0.7725690
+1 589.7760 0.002391
+2 139.8490 0.018504
+3 45.14130 0.081377
+4 16.87330 0.221552
+5 6.741100 0.772569
P 2
- 1 6.7411000 -1.5722440
- 2 2.7715200 0.9923890
+1 6.741100 -1.572244
+2 2.771520 0.992389
P 1
- 1 1.0238700 1.0000000
+1 1.023870 1.000000
P 1
- 1 0.3813680 1.0000000
+1 0.381368 1.000000
P 1
- 1 0.1094370 1.0000000
+1 0.109437 1.000000
D 1
- 1 0.7500000 1.0000000
+1 0.7500000 1.0000000
ARGON
S 6
- 1 118022.3800000 0.0007470
- 2 17683.5410000 0.0057900
- 3 4027.7657000 0.0299190
- 4 1145.3977000 0.1192060
- 5 377.1637500 0.3690280
- 6 138.1596900 0.5764590
+1 118022.38 0.000747
+2 17683.541 0.005790
+3 4027.7657 0.029919
+4 1145.3977 0.119206
+5 377.16375 0.369028
+6 138.15969 0.576459
S 3
- 1 138.1596900 0.1439270
- 2 54.9891170 0.6229380
- 3 23.1706670 0.2839640
+1 138.15969 0.143927
+2 54.989117 0.622938
+3 23.170667 0.283964
S 1
- 1 7.3778600 1.0000000
+1 7.3778600 1.000000
S 1
- 1 2.9236880 1.0000000
+1 2.9236880 1.000000
S 1
- 1 0.6504050 1.0000000
+1 0.6504050 1.000000
S 1
- 1 0.2328250 1.0000000
+1 0.2328250 1.000000
P 5
- 1 663.0620100 0.0030820
- 2 157.0928100 0.0241650
- 3 50.2311000 0.1082230
- 4 18.6353450 0.2941920
- 5 7.4465370 0.6878620
+1 663.06201 0.003082
+2 157.09281 0.024165
+3 50.231100 0.108223
+4 18.635345 0.294192
+5 7.4465370 0.687862
P 2
- 1 7.4465370 -0.1214482
- 2 3.0956980 0.1632370
+1 7.4465370 -0.1214482
+2 3.0956980 0.1632370
P 1
- 1 1.1064630 1.0000000
+1 1.1064630 1.000000
P 1
- 1 0.4156010 1.0000000
+1 0.4156010 1.000000
P 1
- 1 0.1454490 1.0000000
+1 0.1454490 1.000000
D 1
- 1 0.8500000 1.0000000
+1 0.8500000 1.0000000
POTASSIUM
S 6
- 1 182594.0000000 0.000227747
- 2 27369.0000000 0.00176640
- 3 6229.1700000 0.00919497
- 4 1764.5800000 0.03745510
- 5 577.0510000 0.12204500
- 6 210.2490000 0.29899000
+1 182594. 0.000227747
+2 27369.0 0.00176640
+3 6229.17 0.00919497
+4 1764.58 0.03745510
+5 577.051 0.12204500
+6 210.249 0.29899000
S 2
- 1 82.6178000 0.4051470
- 2 33.2332000 0.2925320
+1 82.6178 0.405147
+2 33.2332 0.292532
S 1
- 1 8.1064900 1.0000000
+1 8.10649 1.000000
S 1
- 1 3.3340300 1.0000000
+1 3.33403 1.000000
S 1
- 1 0.8455440 1.0000000
+1 0.845544 1.000000
S 1
- 1 0.3282160 1.0000000
+1 0.3282160 1.000000
S 1
- 1 0.0364035 1.0000000
+1 0.0364035 1.000000
S 1
- 1 0.0176463 1.0000000
+1 0.0176463 1.000000
P 3
- 1 891.0540000 0.00218429
- 2 211.0160000 0.0175891
- 3 67.6714000 0.0817775
+1 891.054 0.00218429
+2 211.016 0.0175891
+3 67.6714 0.0817775
P 3
- 1 25.2715000 0.2456560
- 2 10.1390000 0.4339840
- 3 4.2018600 0.3623770
+1 25.2715 0.245656
+2 10.1390 0.433984
+3 4.20186 0.362377
P 1
- 1 1.6250700 1.0000000
+1 1.62507 1.000000
P 1
- 1 0.6437700 1.0000000
+1 0.64377 1.000000
P 1
- 1 0.2461300 1.0000000
+1 0.24613 1.000000
P 1
- 1 0.0454400 1.0000000
+1 0.04544 1.000000
P 1
- 1 0.0161600 1.0000000
+1 0.01616 1.000000
D 3
- 1 13.3700000 0.0316016
- 2 3.4210000 0.1568790
- 3 1.0630000 0.3905820
+1 13.37 0.0316016
+2 3.421 0.156879
+3 1.063 0.390582
D 1
- 1 0.2290000 1.0000000
+1 0.229000 1.000000
CALCIUM
S 6
- 1 202699.0000000 0.000222964
- 2 30382.5000000 0.00172932
- 3 6915.0800000 0.00900226
- 4 1959.0200000 0.0366699
- 5 640.9360000 0.1194100
- 6 233.9770000 0.2918250
+1 202699. 0.000222964
+2 30382.5 0.00172932
+3 6915.08 0.00900226
+4 1959.02 0.0366699
+5 640.936 0.119410
+6 233.977 0.291825
S 2
- 1 92.2892000 0.4044150
- 2 37.2545000 0.2963130
+1 92.2892 0.404415
+2 37.2545 0.296313
S 1
- 1 9.1319800 1.0000000
+1 9.13198 1.000000
S 1
- 1 3.8177900 1.0000000
+1 3.81779 1.000000
S 1
- 1 1.0493500 1.0000000
+1 1.04935 1.000000
S 1
- 1 0.4286600 1.0000000
+1 0.428660 1.000000
S 1
- 1 0.0628226 1.0000000
+1 0.0628226 1.000000
S 1
- 1 0.0260162 1.0000000
+1 0.0260162 1.000000
P 3
- 1 1019.7600000 0.00205986
- 2 241.5960000 0.01665010
- 3 77.6370000 0.07776460
+1 1019.76 0.00205986
+2 241.596 0.01665010
+3 77.6370 0.07776460
P 3
- 1 29.1154000 0.2418060
- 2 11.7626000 0.4325780
- 3 4.9228900 0.3673250
+1 29.1154 0.241806
+2 11.7626 0.432578
+3 4.92289 0.367325
P 1
- 1 1.9064500 1.0000000
+1 1.90645 1.000000
P 1
- 1 0.7369000 1.0000000
+1 0.73690 1.000000
P 1
- 1 0.2764200 1.0000000
+1 0.27642 1.000000
P 1
- 1 0.0602700 1.0000000
+1 0.06027 1.000000
P 1
- 1 0.0179100 1.0000000
+1 0.01791 1.000000
D 3
- 1 15.0800000 0.0368947
- 2 3.9260000 0.1778200
- 3 1.2330000 0.4255130
+1 15.08 0.0368947
+2 3.926 0.1778200
+3 1.233 0.4255130
D 1
- 1 0.2600000 1.0000000
+1 0.260000 1.000000
GALLIUM
S 6
- 1 333800.0000000 0.00083805
- 2 50100.0000000 0.00624660
- 3 11510.0000000 0.03202800
- 4 3292.0000000 0.12709000
- 5 1089.0000000 0.39092000
- 6 401.0000000 0.54643000
+1 333800.0 0.00083805
+2 50100.00 0.00624660
+3 11510.00 0.03202800
+4 3292.000 0.12709000
+5 1089.000 0.39092000
+6 401.0000 0.54643000
S 3
- 1 401.0000000 0.1807800
- 2 159.3000000 0.6223900
- 3 67.5900000 0.2495300
+1 401.0 0.18078
+2 159.3 0.62239
+3 67.59 0.24953
S 1
- 1 24.8900000 1.0000000
+1 24.89 1.000000
S 1
- 1 10.6800000 1.0000000
+1 10.68 1.000000
S 1
- 1 3.3860000 1.0000000
+1 3.386 1.000000
S 1
- 1 1.3310000 1.0000000
+1 1.331 1.000000
S 1
- 1 0.1853000 1.0000000
+1 0.1853 1.000000
S 1
- 1 0.0662100 1.0000000
+1 0.06621 1.000000
P 3
- 1 2181.0000000 0.0225650
- 2 515.4000000 0.1836300
- 3 164.8000000 0.8598400
+1 2181.0 0.022565
+2 515.40 0.18363
+3 164.80 0.85984
P 3
- 1 61.4000000 0.3434500
- 2 24.9800000 0.5056100
- 3 10.4400000 0.2622400
+1 61.40 0.34345
+2 24.98 0.50561
+3 10.44 0.26224
P 3
- 1 10.4400000 0.0641300
- 2 5.5890000 0.3788400
- 3 2.5170000 0.6166900
+1 10.44 0.064130
+2 5.589 0.37884
+3 2.517 0.61669
P 1
- 1 1.0530000 1.0000000
+1 1.053000 1.000000
P 1
- 1 0.2915000 1.0000000
+1 0.291500 1.000000
P 1
- 1 0.1210000 1.0000000
+1 0.121000 1.000000
P 1
- 1 0.0399000 1.0000000
+1 0.039900 1.000000
D 4
- 1 67.1400000 0.0309570
- 2 18.9400000 0.1748000
- 3 6.4260000 0.4434600
- 4 2.1900000 0.5670200
+1 67.14 0.030957
+2 18.94 0.17480
+3 6.426 0.44346
+4 2.190 0.56702
D 1
- 1 0.6725000 1.0000000
+1 0.672500 1.000000
D 1
- 1 0.1690000 1.0000000
+1 0.169000 1.000000
GERMANIUM
S 6
- 1 357500.0000000 0.00083898
- 2 53670.0000000 0.00626350
- 3 12300.0000000 0.03203600
- 4 3512.0000000 0.12751000
- 5 1161.0000000 0.39165000
- 6 428.0000000 0.54528000
+1 357500.0 0.00083898
+2 53670.00 0.00626350
+3 12300.00 0.03203600
+4 3512.000 0.12751000
+5 1161.000 0.39165000
+6 428.0000 0.54528000
S 3
- 1 428.0000000 0.1816000
- 2 170.0000000 0.6224800
- 3 72.0600000 0.2487200
+1 428.0000 0.18160
+2 170.0000 0.62248
+3 72.06000 0.24872
S 1
- 1 26.6900000 1.0000000
+1 26.69 1.000000
S 1
- 1 11.5000000 1.0000000
+1 11.50 1.000000
S 1
- 1 3.7420000 1.0000000
+1 3.742 1.000000
S 1
- 1 1.4990000 1.0000000
+1 1.499 1.000000
S 1
- 1 0.2292000 1.0000000
+1 0.2292 1.000000
S 1
- 1 0.0867500 1.0000000
+1 0.08675 1.000000
P 3
- 1 2345.0000000 0.0225140
- 2 554.2000000 0.1833500
- 3 177.3000000 0.8600300
+1 2345.0 0.022514
+2 554.20 0.18335
+3 177.30 0.86003
P 3
- 1 66.1300000 0.3430600
- 2 26.9000000 0.5065200
- 3 11.2600000 0.2614100
+1 66.130 0.34306
+2 26.900 0.50652
+3 11.260 0.26141
P 3
- 1 11.2600000 0.0672460
- 2 6.1160000 0.3723800
- 3 2.8190000 0.6176300
+1 11.26 0.067246
+2 6.116 0.37238
+3 2.819 0.61763
P 1
- 1 1.2110000 1.0000000
+1 1.211000 1.000000
P 1
- 1 0.3568000 1.0000000
+1 0.356800 1.000000
P 1
- 1 0.1621000 1.0000000
+1 0.162100 1.000000
P 1
- 1 0.0608400 1.0000000
+1 0.060840 1.000000
D 4
- 1 74.8400000 0.0303900
- 2 21.2300000 0.1731900
- 3 7.2970000 0.4409000
- 4 2.5490000 0.5653200
+1 74.84 0.030390
+2 21.23 0.173190
+3 7.297 0.440900
+4 2.549 0.565320
D 1
- 1 0.8165000 1.0000000
+1 0.816500 1.000000
D 1
- 1 0.2280000 1.0000000
+1 0.228000 1.000000
ARSENIC
S 6
- 1 381200.0000000 0.00083327
- 2 57240.0000000 0.00621980
- 3 13110.0000000 0.03203000
- 4 3743.0000000 0.12729000
- 5 1238.0000000 0.39132000
- 6 456.3000000 0.54581000
+1 381200.0 0.00083327
+2 57240.00 0.00621980
+3 13110.00 0.03203000
+4 3743.000 0.12729000
+5 1238.000 0.39132000
+6 456.3000 0.54581000
S 3
- 1 456.3000000 0.1809700
- 2 181.4000000 0.6218000
- 3 77.0700000 0.2498800
+1 456.3 0.18097
+2 181.4 0.62180
+3 77.07 0.24988
S 1
- 1 28.5700000 1.0000000
+1 28.57 1.000000
S 1
- 1 12.3600000 1.0000000
+1 12.36 1.000000
S 1
- 1 4.1170000 1.0000000
+1 4.117 1.000000
S 1
- 1 1.6780000 1.0000000
+1 1.678 1.000000
S 1
- 1 0.2761000 1.0000000
+1 0.2761 1.000000
S 1
- 1 0.1105000 1.0000000
+1 0.1105 1.000000
P 3
- 1 2528.0000000 0.0222710
- 2 597.3000000 0.1819900
- 3 190.7000000 0.8613300
+1 2528.0 0.022271
+2 597.30 0.181990
+3 190.70 0.861330
P 3
- 1 70.9600000 0.3433800
- 2 28.8900000 0.5059800
- 3 12.1300000 0.2612800
+1 70.960 0.34338
+2 28.890 0.50598
+3 12.130 0.26128
P 3
- 1 12.1300000 0.0685360
- 2 6.5330000 0.3828200
- 3 3.0280000 0.6059900
+1 12.13 0.068536
+2 6.533 0.38282
+3 3.028 0.60599
P 1
- 1 1.3440000 1.0000000
+1 1.344000 1.000000
P 1
- 1 0.5823000 1.0000000
+1 0.582300 1.000000
P 1
- 1 0.2558000 1.0000000
+1 0.255800 1.000000
P 1
- 1 0.0865100 1.0000000
+1 0.086510 1.000000
D 4
- 1 86.0500000 0.0279890
- 2 24.4900000 0.1650200
- 3 8.4420000 0.4373600
- 4 2.9810000 0.5725500
+1 86.05 0.027989
+2 24.49 0.16502
+3 8.442 0.43736
+4 2.981 0.57255
D 1
- 1 0.9790000 1.0000000
+1 0.979000 1.000000
D 1
- 1 0.2640000 1.0000000
+1 0.264000 1.000000
SELENIUM
S 6
- 1 405400.0000000 0.0008310
- 2 60850.0000000 0.0062331
- 3 13910.0000000 0.0320710
- 4 3989.0000000 0.1263600
- 5 1324.0000000 0.3889900
- 6 487.0000000 0.5488800
+1 405400.0 0.0008310
+2 60850.00 0.0062331
+3 13910.00 0.0320710
+4 3989.000 0.1263600
+5 1324.000 0.3889900
+6 487.0000 0.5488800
S 3
- 1 487.0000000 0.1796300
- 2 193.2000000 0.6222700
- 3 82.1900000 0.2506700
+1 487.0000 0.1796300
+2 193.2000 0.6222700
+3 82.19000 0.2506700
S 1
- 1 30.5200000 1.0000000
+1 30.52 1.000000
S 1
- 1 13.2500000 1.0000000
+1 13.25 1.000000
S 1
- 1 4.5100000 1.0000000
+1 4.510 1.000000
S 1
- 1 1.8670000 1.0000000
+1 1.867 1.000000
S 1
- 1 0.3190000 1.0000000
+1 0.3190 1.000000
S 1
- 1 0.1120000 1.0000000
+1 0.1120 1.000000
P 3
- 1 2706.0000000 0.0221460
- 2 638.6000000 0.1818000
- 3 203.8000000 0.8615500
+1 2706.0 0.022146
+2 638.60 0.18180
+3 203.80 0.86155
P 3
- 1 75.9600000 0.3424300
- 2 31.0200000 0.5054100
- 3 13.0500000 0.2623700
+1 75.960 0.34243
+2 31.020 0.50541
+3 13.050 0.26237
P 3
- 1 13.0500000 0.0701630
- 2 6.9860000 0.3841900
- 3 3.2340000 0.6036800
+1 13.05 0.070163
+2 6.986 0.38419
+3 3.234 0.60368
P 1
- 1 1.4750000 1.0000000
+1 1.475000 1.000000
P 1
- 1 0.7275000 1.0000000
+1 0.727500 1.000000
P 1
- 1 0.2869000 1.0000000
+1 0.286900 1.000000
P 1
- 1 0.0967900 1.0000000
+1 0.096790 1.000000
D 4
- 1 99.0100000 0.0255960
- 2 28.4100000 0.1545900
- 3 9.8630000 0.4287800
- 4 3.5140000 0.5862000
+1 99.01 0.025596
+2 28.41 0.15459
+3 9.863 0.42878
+4 3.514 0.58620
D 1
- 1 1.1710000 1.0000000
+1 1.171000 1.000000
D 1
- 1 0.3050000 1.0000000
+1 0.305000 1.000000
BROMINE
S 6
- 1 439700.0000000 0.0008130
- 2 66030.0000000 0.0062850
- 3 15140.0000000 0.0319200
- 4 4317.0000000 0.1288000
- 5 1414.0000000 0.3946000
- 6 523.9000000 0.5413000
+1 439700.0 0.0008130
+2 66030.00 0.0062850
+3 15140.00 0.0319200
+4 4317.000 0.1288000
+5 1414.000 0.3946000
+6 523.9000 0.5413000
S 3
- 1 523.9000000 0.1831000
- 2 207.7000000 0.6176000
- 3 86.5400000 0.2538000
+1 523.9000 0.1831
+2 207.7000 0.6176
+3 86.54000 0.2538
S 1
- 1 30.5200000 1.0000000
+1 30.52 1.000000
S 1
- 1 12.9800000 1.0000000
+1 12.98 1.000000
S 1
- 1 4.4120000 1.0000000
+1 4.412 1.000000
S 1
- 1 1.8620000 1.0000000
+1 1.862 1.000000
S 1
- 1 0.3932000 1.0000000
+1 0.3932 1.000000
S 1
- 1 0.1400000 1.0000000
+1 0.1400 1.000000
P 3
- 1 2957.0000000 0.0222600
- 2 700.3000000 0.1802000
- 3 224.6000000 0.8624000
+1 2957.000 0.02226
+2 700.3000 0.18020
+3 224.6000 0.86240
P 3
- 1 82.5900000 0.3440000
- 2 33.1900000 0.5071000
- 3 14.2000000 0.2590000
+1 82.59 0.3440
+2 33.19 0.5071
+3 14.20 0.2590
P 3
- 1 14.2000000 0.0796500
- 2 7.4380000 0.3734000
- 3 3.5260000 0.6049000
+1 14.20 0.07965
+2 7.438 0.3734
+3 3.526 0.6049
P 1
- 1 1.5950000 1.0000000
+1 1.595000 1.000000
P 1
- 1 0.8462000 1.0000000
+1 0.846200 1.000000
P 1
- 1 0.3186000 1.0000000
+1 0.318600 1.000000
P 1
- 1 0.1096000 1.0000000
+1 0.109600 1.000000
D 4
- 1 134.8000000 0.0183100
- 2 36.3900000 0.1350000
- 3 12.1600000 0.4261000
- 4 4.3410000 0.6043000
+1 134.8 0.01831
+2 36.39 0.13500
+3 12.16 0.42610
+4 4.341 0.60430
D 1
- 1 1.5350000 1.0000000
+1 1.535000 1.000000
D 1
- 1 0.4510000 1.0000000
+1 0.451000 1.000000
KRYPTON
S 6
- 1 456200.0000000 0.0008111
- 2 68460.0000000 0.0062552
- 3 15650.0000000 0.0320220
- 4 4500.0000000 0.1254600
- 5 1497.0000000 0.3866600
- 6 550.5000000 0.5518800
+1 456200.0 0.0008111
+2 68460.00 0.0062552
+3 15650.00 0.0320220
+4 4500.000 0.1254600
+5 1497.000 0.3866600
+6 550.5000 0.5518800
S 3
- 1 550.5000000 0.1771100
- 2 218.2000000 0.6224800
- 3 92.9700000 0.2527900
+1 550.5000 0.1771100
+2 218.2000 0.6224800
+3 92.97000 0.2527900
S 1
- 1 34.5900000 1.0000000
+1 34.59 1.000000
S 1
- 1 15.1200000 1.0000000
+1 15.12 1.000000
S 1
- 1 5.3460000 1.0000000
+1 5.346 1.000000
S 1
- 1 2.2730000 1.0000000
+1 2.273 1.000000
S 1
- 1 0.4841000 1.0000000
+1 0.4841 1.000000
S 1
- 1 0.1849000 1.0000000
+1 0.1849 1.000000
P 3
- 1 3074.0000000 0.0219980
- 2 725.7000000 0.1810200
- 3 231.5000000 0.8622300
+1 3074.000 0.021998
+2 725.7000 0.181020
+3 231.5000 0.862230
P 3
- 1 86.4500000 0.3415500
- 2 35.5500000 0.5025500
- 3 15.1400000 0.2645300
+1 86.45000 0.341550
+2 35.55000 0.502550
+3 15.14000 0.264530
P 3
- 1 15.1400000 0.0716700
- 2 8.0310000 0.3970800
- 3 3.7990000 0.5876200
+1 15.14000 0.071670
+2 8.031000 0.39708
+3 3.799000 0.58762
P 1
- 1 1.8490000 1.0000000
+1 1.849000 1.000000
P 1
- 1 0.8676000 1.0000000
+1 0.867600 1.000000
P 1
- 1 0.3329000 1.0000000
+1 0.332900 1.000000
P 1
- 1 0.1199000 1.0000000
+1 0.119900 1.000000
D 4
- 1 122.5000000 0.0233770
- 2 35.3700000 0.1461000
- 3 12.3900000 0.4223000
- 4 4.4960000 0.5945200
+1 122.5000 0.023377
+2 35.37000 0.14610
+3 12.39000 0.42230
+4 4.496000 0.59452
D 1
- 1 1.5460000 1.0000000
+1 1.546000 1.000000
D 1
- 1 0.3950000 1.0000000
+1 0.395000 1.000000
IODINE
S 5
- 1 444750.0000000 0.0008900
- 2 66127.0000000 0.0069400
- 3 14815.0000000 0.0360900
- 4 4144.9000000 0.1356800
- 5 1361.2000000 0.3387800
+1 444750.0 0.00089
+2 66127.00 0.00694
+3 14815.00 0.03609
+4 4144.900 0.13568
+5 1361.200 0.33878
S 2
- 1 508.4400000 0.4365900
- 2 209.5900000 0.1837500
+1 508.4400 0.43659
+2 209.5900 0.18375
S 1
- 1 81.9590000 1.0000000
+1 81.959 1.00000
S 1
- 1 36.8050000 1.0000000
+1 36.805 1.00000
S 1
- 1 13.4950000 1.0000000
+1 13.495 1.00000
S 1
- 1 6.8859000 1.0000000
+1 6.8859 1.00000
S 1
- 1 2.5520000 1.0000000
+1 2.5520 1.00000
S 1
- 1 1.2088000 1.0000000
+1 1.2088 1.00000
S 1
- 1 0.2734000 1.0000000
+1 0.2734 1.00000
S 1
- 1 0.1009000 1.0000000
+1 0.1009 1.00000
P 4
- 1 2953.6000000 0.0122100
- 2 712.6100000 0.0858700
- 3 236.7100000 0.2949300
- 4 92.6310000 0.4784900
+1 2953.600 0.01221
+2 712.6100 0.08587
+3 236.7100 0.29493
+4 92.63100 0.47849
P 1
- 1 39.7320000 1.0000000
+1 39.73200 1.00000
P 1
- 1 17.2730000 1.0000000
+1 17.27300 1.000000
P 1
- 1 7.9570000 1.0000000
+1 7.957000 1.000000
P 1
- 1 3.1529000 1.0000000
+1 3.152900 1.000000
P 1
- 1 1.3328000 1.0000000
+1 1.332800 1.000000
P 1
- 1 0.4947000 1.0000000
+1 0.494700 1.000000
P 1
- 1 0.2160000 1.0000000
+1 0.216000 1.000000
P 1
- 1 0.0829300 1.0000000
+1 0.082930 1.000000
D 3
- 1 261.9500000 0.0314400
- 2 76.7340000 0.1902800
- 3 27.5510000 0.4724700
+1 261.9500 0.03144
+2 76.73400 0.19028
+3 27.55100 0.47247
D 1
- 1 10.6060000 1.0000000
+1 10.60600 1.000000
D 1
- 1 3.4217000 1.0000000
+1 3.421700 1.000000
D 1
- 1 1.1370000 1.0000000
+1 1.137000 1.000000
D 1
- 1 0.3020000 1.0000000
-
-
+1 0.302000 1.000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-311G_star_star b/data/basis/6-311G_star_star
index 5ec59f24..797a03f7 100644
--- a/data/basis/6-311G_star_star
+++ b/data/basis/6-311G_star_star
@@ -1,1019 +1,1032 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-311G**
+! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
+! Role: orbital
+! Version: 0 (Data from the Original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 33.8650000 0.0254938
- 2 5.0947900 0.1903730
- 3 1.1587900 0.8521610
+1 33.86500 0.0254938
+2 5.094790 0.190373
+3 1.158790 0.852161
S 1
- 1 0.3258400 1.0000000
+1 0.325840 1.000000
S 1
- 1 0.1027410 1.0000000
+1 0.102741 1.000000
P 1
- 1 0.7500000 1.0000000
+1 0.750 1.000000
HELIUM
S 3
- 1 98.1243000 0.0287452
- 2 14.7689000 0.2080610
- 3 3.3188300 0.8376350
+1 98.12430 0.0287452
+2 14.76890 0.208061
+3 3.318830 0.837635
S 1
- 1 0.8740470 1.0000000
+1 0.874047 1.000000
S 1
- 1 0.2445640 1.0000000
+1 0.244564 1.000000
P 1
- 1 0.7500000 1.0000000
+1 0.750 1.000000
LITHIUM
S 6
- 1 900.4600000 0.00228704
- 2 134.4330000 0.0176350
- 3 30.4365000 0.0873434
- 4 8.6263900 0.2809770
- 5 2.4833200 0.6587410
- 6 0.3031790 0.1187120
+1 900.4600 0.00228704
+2 134.4330 0.0176350
+3 30.43650 0.0873434
+4 8.626390 0.2809770
+5 2.483320 0.6587410
+6 0.303179 0.118712
S 3
- 1 4.8689000 0.0933293
- 2 0.8569240 0.9430450
- 3 0.2432270 -0.0027983
+1 4.868900 0.0933293
+2 0.856924 0.9430450
+3 0.243227 -0.00279827
+S 1
+1 0.0635070 1.000000
+S 1
+1 0.0243683 1.000000
P 3
- 1 4.8689000 0.0327661
- 2 0.8569240 0.1597920
- 3 0.2432270 0.8856670
-S 1
- 1 0.0635070 1.0000000
+1 4.868900 0.0327661
+2 0.856924 0.1597920
+3 0.243227 0.8856670
P 1
- 1 0.0635070 1.0000000
-S 1
- 1 0.0243683 1.0000000
+1 0.0635070 1.000000
P 1
- 1 0.0243683 1.0000000
+1 0.0243683 1.000000
D 1
- 1 0.2000000 1.0000000
+1 0.200 1.000000
BERYLLIUM
S 6
- 1 1682.8000000 0.00228574
- 2 251.7150000 0.0175938
- 3 57.4116000 0.0863315
- 4 16.5171000 0.2818350
- 5 4.8536400 0.6405940
- 6 0.6268630 0.1444670
+1 1682.800 0.00228574
+2 251.7150 0.0175938
+3 57.41160 0.0863315
+4 16.51710 0.2818350
+5 4.853640 0.6405940
+6 0.626863 0.1444670
S 3
- 1 8.3093800 0.1086210
- 2 1.7407500 0.9273010
- 3 0.4858160 -0.0029717
+1 8.309380 0.108621
+2 1.740750 0.927301
+3 0.485816 -0.00297169
+S 1
+1 0.163613 1.000000
+S 1
+1 0.0567285 1.000000
P 3
- 1 8.3093800 0.0361344
- 2 1.7407500 0.2169580
- 3 0.4858160 0.8418390
-S 1
- 1 0.1636130 1.0000000
+1 8.309380 0.0361344
+2 1.740750 0.216958
+3 0.485816 0.841839
P 1
- 1 0.1636130 1.0000000
-S 1
- 1 0.0567285 1.0000000
+1 0.163613 1.000000
P 1
- 1 0.0567285 1.0000000
+1 0.0567285 1.000000
D 1
- 1 0.2550000 1.0000000
+1 0.255 1.000000
BORON
S 6
- 1 2858.8900000 0.00215375
- 2 428.1400000 0.0165823
- 3 97.5282000 0.0821870
- 4 27.9693000 0.2766180
- 5 8.2157700 0.6293160
- 6 1.1127800 0.1737700
+1 2858.890 0.00215375
+2 428.1400 0.0165823
+3 97.52820 0.0821870
+4 27.96930 0.2766180
+5 8.215770 0.6293160
+6 1.112780 0.1737700
S 3
- 1 13.2415000 0.1174430
- 2 3.0016600 0.9180020
- 3 0.9128560 -0.0026510
+1 13.24150 0.117443
+2 3.001660 0.918002
+3 0.912856 -0.00265105
+S 1
+1 0.315454 1.000000
+S 1
+1 0.0988563 1.000000
P 3
- 1 13.2415000 0.0418100
- 2 3.0016600 0.2365750
- 3 0.9128560 0.8162140
-S 1
- 1 0.3154540 1.0000000
+1 13.24150 0.0418100
+2 3.001660 0.236575
+3 0.912856 0.816214
P 1
- 1 0.3154540 1.0000000
-S 1
- 1 0.0988563 1.0000000
+1 0.315454 1.000000
P 1
- 1 0.0988563 1.0000000
+1 0.0988563 1.000000
D 1
- 1 0.4010000 1.0000000
+1 0.401 1.000000
CARBON
S 6
- 1 4563.2400000 0.00196665
- 2 682.0240000 0.0152306
- 3 154.9730000 0.0761269
- 4 44.4553000 0.2608010
- 5 13.0290000 0.6164620
- 6 1.8277300 0.2210060
+1 4563.240 0.00196665
+2 682.0240 0.0152306
+3 154.9730 0.0761269
+4 44.45530 0.2608010
+5 13.02900 0.6164620
+6 1.827730 0.2210060
S 3
- 1 20.9642000 0.1146600
- 2 4.8033100 0.9199990
- 3 1.4593300 -0.0030307
+1 20.96420 0.114660
+2 4.803310 0.919999
+3 1.459330 -0.00303068
+S 1
+1 0.4834560 1.000000
+S 1
+1 0.1455850 1.000000
P 3
- 1 20.9642000 0.0402487
- 2 4.8033100 0.2375940
- 3 1.4593300 0.8158540
-S 1
- 1 0.4834560 1.0000000
+1 20.96420 0.0402487
+2 4.803310 0.237594
+3 1.459330 0.815854
P 1
- 1 0.4834560 1.0000000
-S 1
- 1 0.1455850 1.0000000
+1 0.4834560 1.000000
P 1
- 1 0.1455850 1.0000000
+1 0.1455850 1.000000
D 1
- 1 0.6260000 1.0000000
+1 0.626 1.000000
NITROGEN
S 6
- 1 6293.4800000 0.00196979
- 2 949.0440000 0.0149613
- 3 218.7760000 0.0735006
- 4 63.6916000 0.2489370
- 5 18.8282000 0.6024600
- 6 2.7202300 0.2562020
+1 6293.480 0.00196979
+2 949.0440 0.0149613
+3 218.7760 0.0735006
+4 63.69160 0.2489370
+5 18.82820 0.6024600
+6 2.720230 0.2562020
S 3
- 1 30.6331000 0.1119060
- 2 7.0261400 0.9216660
- 3 2.1120500 -0.0025692
+1 30.63310 0.111906
+2 7.026140 0.921666
+3 2.112050 -0.00256919
+S 1
+1 0.684009 1.000000
+S 1
+1 0.200878 1.000000
P 3
- 1 30.6331000 0.0383119
- 2 7.0261400 0.2374030
- 3 2.1120500 0.8175920
-S 1
- 1 0.6840090 1.0000000
+1 30.63310 0.0383119
+2 7.026140 0.237403
+3 2.112050 0.817592
P 1
- 1 0.6840090 1.0000000
-S 1
- 1 0.2008780 1.0000000
+1 0.684009 1.000000
P 1
- 1 0.2008780 1.0000000
+1 0.200878 1.000000
D 1
- 1 0.9130000 1.0000000
+1 0.913 1.000000
OXYGEN
S 6
- 1 8588.5000000 0.00189515
- 2 1297.2300000 0.0143859
- 3 299.2960000 0.0707320
- 4 87.3771000 0.2400010
- 5 25.6789000 0.5947970
- 6 3.7400400 0.2808020
+1 8588.500 0.00189515
+2 1297.230 0.0143859
+3 299.2960 0.0707320
+4 87.37710 0.2400010
+5 25.67890 0.5947970
+6 3.740040 0.2808020
S 3
- 1 42.1175000 0.1138890
- 2 9.6283700 0.9208110
- 3 2.8533200 -0.0032745
+1 42.11750 0.113889
+2 9.628370 0.920811
+3 2.853320 -0.00327447
+S 1
+1 0.905661 1.000000
+S 1
+1 0.255611 1.000000
P 3
- 1 42.1175000 0.0365114
- 2 9.6283700 0.2371530
- 3 2.8533200 0.8197020
-S 1
- 1 0.9056610 1.0000000
+1 42.11750 0.0365114
+2 9.628370 0.237153
+3 2.853320 0.819702
P 1
- 1 0.9056610 1.0000000
-S 1
- 1 0.2556110 1.0000000
+1 0.905661 1.000000
P 1
- 1 0.2556110 1.0000000
+1 0.255611 1.000000
D 1
- 1 1.2920000 1.0000000
+1 1.292 1.000000
FLUORINE
S 6
- 1 11427.1000000 0.00180093
- 2 1722.3500000 0.0137419
- 3 395.7460000 0.0681334
- 4 115.1390000 0.2333250
- 5 33.6026000 0.5890860
- 6 4.9190100 0.2995050
+1 11427.10 0.00180093
+2 1722.350 0.0137419
+3 395.7460 0.0681334
+4 115.1390 0.2333250
+5 33.60260 0.5890860
+6 4.919010 0.2995050
S 3
- 1 55.4441000 0.1145360
- 2 12.6323000 0.9205120
- 3 3.7175600 -0.0033780
+1 55.44410 0.114536
+2 12.63230 0.920512
+3 3.717560 -0.00337804
+S 1
+1 1.165450 1.000000
+S 1
+1 0.321892 1.000000
P 3
- 1 55.4441000 0.0354609
- 2 12.6323000 0.2374510
- 3 3.7175600 0.8204580
-S 1
- 1 1.1654500 1.0000000
+1 55.44410 0.0354609
+2 12.63230 0.237451
+3 3.717560 0.820458
P 1
- 1 1.1654500 1.0000000
-S 1
- 1 0.3218920 1.0000000
+1 1.165450 1.000000
P 1
- 1 0.3218920 1.0000000
+1 0.321892 1.000000
D 1
- 1 1.7500000 1.0000000
+1 1.750 1.000000
NEON
S 6
- 1 13995.7000000 0.00183276
- 2 2117.1000000 0.0138827
- 3 490.4250000 0.0680687
- 4 143.8330000 0.2313280
- 5 41.9265000 0.5858900
- 6 6.1568400 0.3058830
+1 13995.70 0.00183276
+2 2117.100 0.0138827
+3 490.4250 0.0680687
+4 143.8330 0.2313280
+5 41.92650 0.5858900
+6 6.156840 0.3058830
S 3
- 1 69.1211000 0.1191490
- 2 15.8350000 0.9173750
- 3 4.6732600 -0.0040584
+1 69.12110 0.1191490
+2 15.83500 0.9173750
+3 4.673260 -0.00405839
+S 1
+1 1.457560 1.000000
+S 1
+1 0.397057 1.000000
P 3
- 1 69.1211000 0.0356574
- 2 15.8350000 0.2394770
- 3 4.6732600 0.8184610
-S 1
- 1 1.4575600 1.0000000
+1 69.12110 0.0356574
+2 15.83500 0.2394770
+3 4.673260 0.8184610
P 1
- 1 1.4575600 1.0000000
-S 1
- 1 0.3970570 1.0000000
+1 1.457560 1.000000
P 1
- 1 0.3970570 1.0000000
+1 0.397057 1.000000
D 1
- 1 2.3040000 1.0000000
+1 2.304 1.000000
SODIUM
S 6
- 1 36166.4000000 0.0010320
- 2 5372.5800000 0.0080710
- 3 1213.2100000 0.0421290
- 4 339.6230000 0.1697890
- 5 109.5530000 0.5146210
- 6 38.7773000 0.3798170
+1 36166.4 0.001032
+2 5372.58 0.008071
+3 1213.21 0.042129
+4 339.623 0.169789
+5 109.553 0.514621
+6 38.7773 0.379817
S 3
- 1 38.7773000 0.3747620
- 2 14.5759000 0.5757690
- 3 5.2699300 0.1129330
+1 38.7773 0.374762
+2 14.5759 0.575769
+3 5.26993 0.112933
S 1
- 1 1.8277700 1.0000000
+1 1.82777 1.000000
S 1
- 1 0.6199480 1.0000000
+1 0.619948 1.000000
S 1
- 1 0.0572400 1.0000000
+1 0.057240 1.000000
S 1
- 1 0.0240480 1.0000000
+1 0.024048 1.000000
P 4
- 1 144.6450000 0.0114850
- 2 33.9074000 0.0823830
- 3 10.6285000 0.3196580
- 4 3.8238900 0.7012950
+1 144.645 0.011485
+2 33.9074 0.082383
+3 10.6285 0.319658
+4 3.82389 0.701295
P 2
- 1 1.4442900 0.6385060
- 2 0.5526210 0.4253650
+1 1.44429 0.638506
+2 0.552621 0.425365
P 1
- 1 0.1887200 1.0000000
+1 0.188720 1.000000
P 1
- 1 0.0465010 1.0000000
+1 0.046501 1.000000
P 1
- 1 0.0162850 1.0000000
+1 0.016285 1.000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750000 1.0000000
MAGNESIUM
S 6
- 1 43866.5000000 0.0009180
- 2 6605.3700000 0.0070470
- 3 1513.2600000 0.0359410
- 4 432.3170000 0.1414610
- 5 142.1490000 0.4267640
- 6 51.3983000 0.4979750
+1 43866.5 0.000918
+2 6605.37 0.007047
+3 1513.26 0.035941
+4 432.317 0.141461
+5 142.149 0.426764
+6 51.3983 0.497975
S 3
- 1 51.3983000 0.2513550
- 2 19.9196000 0.6186710
- 3 8.0247400 0.1884170
+1 51.3983 0.251355
+2 19.9196 0.618671
+3 8.02474 0.188417
S 1
- 1 2.5081700 1.0000000
+1 2.50817 1.000000
S 1
- 1 0.8715310 1.0000000
+1 0.871531 1.000000
S 1
- 1 0.1081880 1.0000000
+1 0.108188 1.000000
S 1
- 1 0.0401300 1.0000000
+1 0.040130 1.000000
P 4
- 1 193.8540000 0.0101880
- 2 45.4420000 0.0753600
- 3 14.1864000 0.3074190
- 4 5.0575100 0.7175750
+1 193.854 0.010188
+2 45.4420 0.075360
+3 14.1864 0.307419
+4 5.05751 0.717575
P 2
- 1 1.8886100 0.6673390
- 2 0.7226520 0.3946490
+1 1.888610 0.667339
+2 0.722652 0.394649
P 1
- 1 0.2364170 1.0000000
+1 0.236417 1.000000
P 1
- 1 0.0933580 1.0000000
+1 0.093358 1.000000
P 1
- 1 0.0348090 1.0000000
+1 0.034809 1.000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750000 1.0000000
ALUMINUM
S 6
- 1 54866.4890000 0.0008390
- 2 8211.7665000 0.0065270
- 3 1866.1761000 0.0336660
- 4 531.1293400 0.1329020
- 5 175.1179700 0.4012660
- 6 64.0055000 0.5313380
+1 54866.489 0.000839
+2 8211.7665 0.006527
+3 1866.1761 0.033666
+4 531.12934 0.132902
+5 175.11797 0.401266
+6 64.005500 0.531338
S 3
- 1 64.0055000 0.2023050
- 2 25.2925070 0.6247900
- 3 10.5349100 0.2274390
+1 64.005500 0.202305
+2 25.292507 0.624790
+3 10.534910 0.227439
S 1
- 1 3.2067110 1.0000000
+1 3.2067110 1.000000
S 1
- 1 1.1525550 1.0000000
+1 1.152555 1.000000
S 1
- 1 0.1766780 1.0000000
+1 0.1766780 1.000000
S 1
- 1 0.0652370 1.0000000
+1 0.0652370 1.000000
P 4
- 1 259.2836200 0.0094480
- 2 61.0768700 0.0709740
- 3 19.3032370 0.2956360
- 4 7.0108820 0.7282190
+1 259.28362 0.009448
+2 61.076870 0.070974
+3 19.303237 0.295636
+4 7.0108820 0.728219
P 2
- 1 2.6738650 0.6444670
- 2 1.0365960 0.4174130
+1 2.6738650 0.644467
+2 1.0365960 0.417413
P 1
- 1 0.3168190 1.0000000
+1 0.3168190 1.000000
P 1
- 1 0.1142570 1.0000000
+1 0.1142570 1.000000
P 1
- 1 0.0413970 1.0000000
+1 0.041397 1.000000
D 1
- 1 0.3250000 1.0000000
+1 0.3250000 1.0000000
SILICON
S 6
- 1 69379.2300000 0.0007570
- 2 10354.9400000 0.0059320
- 3 2333.8796000 0.0310880
- 4 657.1429500 0.1249670
- 5 214.3011300 0.3868970
- 6 77.6291680 0.5548880
+1 69379.230 0.000757
+2 10354.940 0.005932
+3 2333.8796 0.031088
+4 657.14295 0.124967
+5 214.30113 0.386897
+6 77.629168 0.554888
S 3
- 1 77.6291680 0.1778810
- 2 30.6308070 0.6277650
- 3 12.8012950 0.2476230
+1 77.629168 0.177881
+2 30.630807 0.627765
+3 12.801295 0.247623
S 1
- 1 3.9268660 1.0000000
+1 3.9268660 1.000000
S 1
- 1 1.4523430 1.0000000
+1 1.4523430 1.000000
S 1
- 1 0.2562340 1.0000000
+1 0.256234 1.000000
S 1
- 1 0.0942790 1.0000000
+1 0.094279 1.000000
P 4
- 1 335.4831900 0.0088660
- 2 78.9003660 0.0682990
- 3 24.9881500 0.2909580
- 4 9.2197110 0.7321170
+1 335.48319 0.008866
+2 78.900366 0.068299
+3 24.988150 0.290958
+4 9.2197110 0.732117
P 2
- 1 3.6211400 0.6198790
- 2 1.4513100 0.4391480
+1 3.6211400 0.619879
+2 1.4513100 0.439148
P 1
- 1 0.5049770 1.0000000
+1 0.504977 1.000000
P 1
- 1 0.1863170 1.0000000
+1 0.186317 1.000000
P 1
- 1 0.0654320 1.0000000
+1 0.065432 1.000000
D 1
- 1 0.4500000 1.0000000
+1 0.4500000 1.0000000
PHOSPHORUS
S 6
- 1 77492.4000000 0.0007810
- 2 11605.8000000 0.0060680
- 3 2645.9600000 0.0311600
- 4 754.9760000 0.1234310
- 5 248.7550000 0.3782090
- 6 91.1565000 0.5632620
+1 77492.4 0.000781
+2 11605.8 0.006068
+3 2645.96 0.031160
+4 754.976 0.123431
+5 248.755 0.378209
+6 91.1565 0.563262
S 3
- 1 91.1565000 0.1602550
- 2 36.2257000 0.6276470
- 3 15.2113000 0.2638490
+1 91.1565 0.160255
+2 36.2257 0.627647
+3 15.2113 0.263849
S 1
- 1 4.7941700 1.0000000
+1 4.79417 1.000000
S 1
- 1 1.8079300 1.0000000
+1 1.80793 1.000000
S 1
- 1 0.3568160 1.0000000
+1 0.356816 1.000000
S 1
- 1 0.1147830 1.0000000
+1 0.114783 1.000000
P 4
- 1 384.8430000 0.0092060
- 2 90.5521000 0.0698740
- 3 29.1339000 0.2924700
- 4 10.8862000 0.7281030
+1 384.843 0.009206
+2 90.5521 0.069874
+3 29.1339 0.292470
+4 10.8862 0.728103
P 2
- 1 4.3525900 0.6283490
- 2 1.7770600 0.4280440
+1 4.35259 0.628349
+2 1.77706 0.428044
P 1
- 1 0.6970050 1.0000000
+1 0.697005 1.000000
P 1
- 1 0.2535320 1.0000000
+1 0.253532 1.000000
P 1
- 1 0.0684930 1.0000000
+1 0.068493 1.000000
D 1
- 1 0.5500000 1.0000000
+1 0.5500000 1.0000000
SULFUR
S 6
- 1 93413.4000000 0.0007430
- 2 13961.7000000 0.0057930
- 3 3169.9100000 0.0299540
- 4 902.4560000 0.1190280
- 5 297.1580000 0.3684320
- 6 108.7020000 0.5772990
+1 93413.4 0.000743
+2 13961.7 0.005793
+3 3169.91 0.029954
+4 902.456 0.119028
+5 297.158 0.368432
+6 108.702 0.577299
S 3
- 1 108.7020000 0.1431860
- 2 43.1553000 0.6244650
- 3 18.1079000 0.2833660
+1 108.702 0.143186
+2 43.1553 0.624465
+3 18.1079 0.283366
S 1
- 1 5.5600900 1.0000000
+1 5.56009 1.000000
S 1
- 1 2.1318300 1.0000000
+1 2.13183 1.000000
S 1
- 1 0.4204030 1.0000000
+1 0.420403 1.000000
S 1
- 1 0.1360450 1.0000000
+1 0.136045 1.000000
P 4
- 1 495.0400000 0.0083090
- 2 117.2210000 0.0640240
- 3 37.7749000 0.2776140
- 4 14.0584000 0.7450760
+1 495.040 0.008309
+2 117.221 0.064024
+3 37.7749 0.277614
+4 14.0584 0.745076
P 2
- 1 5.5657400 0.6137120
- 2 2.2629700 0.4438180
+1 5.56574 0.613712
+2 2.26297 0.443818
P 1
- 1 0.8079940 1.0000000
+1 0.807994 1.000000
P 1
- 1 0.2774600 1.0000000
+1 0.277460 1.000000
P 1
- 1 0.0771410 1.0000000
+1 0.077141 1.000000
D 1
- 1 0.6500000 1.0000000
+1 0.6500000 1.0000000
CHLORINE
S 6
- 1 105819.0000000 0.0007380
- 2 15872.0000000 0.0057180
- 3 3619.6500000 0.0294950
- 4 1030.8000000 0.1172860
- 5 339.9080000 0.3629490
- 6 124.5380000 0.5841490
+1 105819.0 0.000738
+2 15872.00 0.005718
+3 3619.650 0.029495
+4 1030.800 0.117286
+5 339.9080 0.362949
+6 124.5380 0.584149
S 3
- 1 124.5380000 0.1341770
- 2 49.5135000 0.6242500
- 3 20.8056000 0.2917560
+1 124.5380 0.134177
+2 49.51350 0.624250
+3 20.80560 0.291756
S 1
- 1 6.5834600 1.0000000
+1 6.583460 1.000000
S 1
- 1 2.5646800 1.0000000
+1 2.564680 1.000000
S 1
- 1 0.5597630 1.0000000
+1 0.559763 1.000000
S 1
- 1 0.1832730 1.0000000
+1 0.183273 1.000000
P 5
- 1 589.7760000 0.0023910
- 2 139.8490000 0.0185040
- 3 45.1413000 0.0813770
- 4 16.8733000 0.2215520
- 5 6.7411000 0.7725690
+1 589.7760 0.002391
+2 139.8490 0.018504
+3 45.14130 0.081377
+4 16.87330 0.221552
+5 6.741100 0.772569
P 2
- 1 6.7411000 -1.5722440
- 2 2.7715200 0.9923890
+1 6.741100 -1.572244
+2 2.771520 0.992389
P 1
- 1 1.0238700 1.0000000
+1 1.023870 1.000000
P 1
- 1 0.3813680 1.0000000
+1 0.381368 1.000000
P 1
- 1 0.1094370 1.0000000
+1 0.109437 1.000000
D 1
- 1 0.7500000 1.0000000
+1 0.7500000 1.0000000
ARGON
S 6
- 1 118022.3800000 0.0007470
- 2 17683.5410000 0.0057900
- 3 4027.7657000 0.0299190
- 4 1145.3977000 0.1192060
- 5 377.1637500 0.3690280
- 6 138.1596900 0.5764590
+1 118022.38 0.000747
+2 17683.541 0.005790
+3 4027.7657 0.029919
+4 1145.3977 0.119206
+5 377.16375 0.369028
+6 138.15969 0.576459
S 3
- 1 138.1596900 0.1439270
- 2 54.9891170 0.6229380
- 3 23.1706670 0.2839640
+1 138.15969 0.143927
+2 54.989117 0.622938
+3 23.170667 0.283964
S 1
- 1 7.3778600 1.0000000
+1 7.3778600 1.000000
S 1
- 1 2.9236880 1.0000000
+1 2.9236880 1.000000
S 1
- 1 0.6504050 1.0000000
+1 0.6504050 1.000000
S 1
- 1 0.2328250 1.0000000
+1 0.2328250 1.000000
P 5
- 1 663.0620100 0.0030820
- 2 157.0928100 0.0241650
- 3 50.2311000 0.1082230
- 4 18.6353450 0.2941920
- 5 7.4465370 0.6878620
+1 663.06201 0.003082
+2 157.09281 0.024165
+3 50.231100 0.108223
+4 18.635345 0.294192
+5 7.4465370 0.687862
P 2
- 1 7.4465370 -0.1214482
- 2 3.0956980 0.1632370
+1 7.4465370 -0.1214482
+2 3.0956980 0.1632370
P 1
- 1 1.1064630 1.0000000
+1 1.1064630 1.000000
P 1
- 1 0.4156010 1.0000000
+1 0.4156010 1.000000
P 1
- 1 0.1454490 1.0000000
+1 0.1454490 1.000000
D 1
- 1 0.8500000 1.0000000
+1 0.8500000 1.0000000
POTASSIUM
S 6
- 1 182594.0000000 0.000227747
- 2 27369.0000000 0.00176640
- 3 6229.1700000 0.00919497
- 4 1764.5800000 0.03745510
- 5 577.0510000 0.12204500
- 6 210.2490000 0.29899000
+1 182594. 0.000227747
+2 27369.0 0.00176640
+3 6229.17 0.00919497
+4 1764.58 0.03745510
+5 577.051 0.12204500
+6 210.249 0.29899000
S 2
- 1 82.6178000 0.4051470
- 2 33.2332000 0.2925320
+1 82.6178 0.405147
+2 33.2332 0.292532
S 1
- 1 8.1064900 1.0000000
+1 8.10649 1.000000
S 1
- 1 3.3340300 1.0000000
+1 3.33403 1.000000
S 1
- 1 0.8455440 1.0000000
+1 0.845544 1.000000
S 1
- 1 0.3282160 1.0000000
+1 0.3282160 1.000000
S 1
- 1 0.0364035 1.0000000
+1 0.0364035 1.000000
S 1
- 1 0.0176463 1.0000000
+1 0.0176463 1.000000
P 3
- 1 891.0540000 0.00218429
- 2 211.0160000 0.0175891
- 3 67.6714000 0.0817775
+1 891.054 0.00218429
+2 211.016 0.0175891
+3 67.6714 0.0817775
P 3
- 1 25.2715000 0.2456560
- 2 10.1390000 0.4339840
- 3 4.2018600 0.3623770
+1 25.2715 0.245656
+2 10.1390 0.433984
+3 4.20186 0.362377
P 1
- 1 1.6250700 1.0000000
+1 1.62507 1.000000
P 1
- 1 0.6437700 1.0000000
+1 0.64377 1.000000
P 1
- 1 0.2461300 1.0000000
+1 0.24613 1.000000
P 1
- 1 0.0454400 1.0000000
+1 0.04544 1.000000
P 1
- 1 0.0161600 1.0000000
+1 0.01616 1.000000
D 3
- 1 13.3700000 0.0316016
- 2 3.4210000 0.1568790
- 3 1.0630000 0.3905820
+1 13.37 0.0316016
+2 3.421 0.156879
+3 1.063 0.390582
D 1
- 1 0.2290000 1.0000000
+1 0.229000 1.000000
CALCIUM
S 6
- 1 202699.0000000 0.000222964
- 2 30382.5000000 0.00172932
- 3 6915.0800000 0.00900226
- 4 1959.0200000 0.0366699
- 5 640.9360000 0.1194100
- 6 233.9770000 0.2918250
+1 202699. 0.000222964
+2 30382.5 0.00172932
+3 6915.08 0.00900226
+4 1959.02 0.0366699
+5 640.936 0.119410
+6 233.977 0.291825
S 2
- 1 92.2892000 0.4044150
- 2 37.2545000 0.2963130
+1 92.2892 0.404415
+2 37.2545 0.296313
S 1
- 1 9.1319800 1.0000000
+1 9.13198 1.000000
S 1
- 1 3.8177900 1.0000000
+1 3.81779 1.000000
S 1
- 1 1.0493500 1.0000000
+1 1.04935 1.000000
S 1
- 1 0.4286600 1.0000000
+1 0.428660 1.000000
S 1
- 1 0.0628226 1.0000000
+1 0.0628226 1.000000
S 1
- 1 0.0260162 1.0000000
+1 0.0260162 1.000000
P 3
- 1 1019.7600000 0.00205986
- 2 241.5960000 0.01665010
- 3 77.6370000 0.07776460
+1 1019.76 0.00205986
+2 241.596 0.01665010
+3 77.6370 0.07776460
P 3
- 1 29.1154000 0.2418060
- 2 11.7626000 0.4325780
- 3 4.9228900 0.3673250
+1 29.1154 0.241806
+2 11.7626 0.432578
+3 4.92289 0.367325
P 1
- 1 1.9064500 1.0000000
+1 1.90645 1.000000
P 1
- 1 0.7369000 1.0000000
+1 0.73690 1.000000
P 1
- 1 0.2764200 1.0000000
+1 0.27642 1.000000
P 1
- 1 0.0602700 1.0000000
+1 0.06027 1.000000
P 1
- 1 0.0179100 1.0000000
+1 0.01791 1.000000
D 3
- 1 15.0800000 0.0368947
- 2 3.9260000 0.1778200
- 3 1.2330000 0.4255130
+1 15.08 0.0368947
+2 3.926 0.1778200
+3 1.233 0.4255130
D 1
- 1 0.2600000 1.0000000
+1 0.260000 1.000000
GALLIUM
S 6
- 1 333800.0000000 0.00083805
- 2 50100.0000000 0.00624660
- 3 11510.0000000 0.03202800
- 4 3292.0000000 0.12709000
- 5 1089.0000000 0.39092000
- 6 401.0000000 0.54643000
+1 333800.0 0.00083805
+2 50100.00 0.00624660
+3 11510.00 0.03202800
+4 3292.000 0.12709000
+5 1089.000 0.39092000
+6 401.0000 0.54643000
S 3
- 1 401.0000000 0.1807800
- 2 159.3000000 0.6223900
- 3 67.5900000 0.2495300
+1 401.0 0.18078
+2 159.3 0.62239
+3 67.59 0.24953
S 1
- 1 24.8900000 1.0000000
+1 24.89 1.000000
S 1
- 1 10.6800000 1.0000000
+1 10.68 1.000000
S 1
- 1 3.3860000 1.0000000
+1 3.386 1.000000
S 1
- 1 1.3310000 1.0000000
+1 1.331 1.000000
S 1
- 1 0.1853000 1.0000000
+1 0.1853 1.000000
S 1
- 1 0.0662100 1.0000000
+1 0.06621 1.000000
P 3
- 1 2181.0000000 0.0225650
- 2 515.4000000 0.1836300
- 3 164.8000000 0.8598400
+1 2181.0 0.022565
+2 515.40 0.18363
+3 164.80 0.85984
P 3
- 1 61.4000000 0.3434500
- 2 24.9800000 0.5056100
- 3 10.4400000 0.2622400
+1 61.40 0.34345
+2 24.98 0.50561
+3 10.44 0.26224
P 3
- 1 10.4400000 0.0641300
- 2 5.5890000 0.3788400
- 3 2.5170000 0.6166900
+1 10.44 0.064130
+2 5.589 0.37884
+3 2.517 0.61669
P 1
- 1 1.0530000 1.0000000
+1 1.053000 1.000000
P 1
- 1 0.2915000 1.0000000
+1 0.291500 1.000000
P 1
- 1 0.1210000 1.0000000
+1 0.121000 1.000000
P 1
- 1 0.0399000 1.0000000
+1 0.039900 1.000000
D 4
- 1 67.1400000 0.0309570
- 2 18.9400000 0.1748000
- 3 6.4260000 0.4434600
- 4 2.1900000 0.5670200
+1 67.14 0.030957
+2 18.94 0.17480
+3 6.426 0.44346
+4 2.190 0.56702
D 1
- 1 0.6725000 1.0000000
+1 0.672500 1.000000
D 1
- 1 0.1690000 1.0000000
+1 0.169000 1.000000
GERMANIUM
S 6
- 1 357500.0000000 0.00083898
- 2 53670.0000000 0.00626350
- 3 12300.0000000 0.03203600
- 4 3512.0000000 0.12751000
- 5 1161.0000000 0.39165000
- 6 428.0000000 0.54528000
+1 357500.0 0.00083898
+2 53670.00 0.00626350
+3 12300.00 0.03203600
+4 3512.000 0.12751000
+5 1161.000 0.39165000
+6 428.0000 0.54528000
S 3
- 1 428.0000000 0.1816000
- 2 170.0000000 0.6224800
- 3 72.0600000 0.2487200
+1 428.0000 0.18160
+2 170.0000 0.62248
+3 72.06000 0.24872
S 1
- 1 26.6900000 1.0000000
+1 26.69 1.000000
S 1
- 1 11.5000000 1.0000000
+1 11.50 1.000000
S 1
- 1 3.7420000 1.0000000
+1 3.742 1.000000
S 1
- 1 1.4990000 1.0000000
+1 1.499 1.000000
S 1
- 1 0.2292000 1.0000000
+1 0.2292 1.000000
S 1
- 1 0.0867500 1.0000000
+1 0.08675 1.000000
P 3
- 1 2345.0000000 0.0225140
- 2 554.2000000 0.1833500
- 3 177.3000000 0.8600300
+1 2345.0 0.022514
+2 554.20 0.18335
+3 177.30 0.86003
P 3
- 1 66.1300000 0.3430600
- 2 26.9000000 0.5065200
- 3 11.2600000 0.2614100
+1 66.130 0.34306
+2 26.900 0.50652
+3 11.260 0.26141
P 3
- 1 11.2600000 0.0672460
- 2 6.1160000 0.3723800
- 3 2.8190000 0.6176300
+1 11.26 0.067246
+2 6.116 0.37238
+3 2.819 0.61763
P 1
- 1 1.2110000 1.0000000
+1 1.211000 1.000000
P 1
- 1 0.3568000 1.0000000
+1 0.356800 1.000000
P 1
- 1 0.1621000 1.0000000
+1 0.162100 1.000000
P 1
- 1 0.0608400 1.0000000
+1 0.060840 1.000000
D 4
- 1 74.8400000 0.0303900
- 2 21.2300000 0.1731900
- 3 7.2970000 0.4409000
- 4 2.5490000 0.5653200
+1 74.84 0.030390
+2 21.23 0.173190
+3 7.297 0.440900
+4 2.549 0.565320
D 1
- 1 0.8165000 1.0000000
+1 0.816500 1.000000
D 1
- 1 0.2280000 1.0000000
+1 0.228000 1.000000
ARSENIC
S 6
- 1 381200.0000000 0.00083327
- 2 57240.0000000 0.00621980
- 3 13110.0000000 0.03203000
- 4 3743.0000000 0.12729000
- 5 1238.0000000 0.39132000
- 6 456.3000000 0.54581000
+1 381200.0 0.00083327
+2 57240.00 0.00621980
+3 13110.00 0.03203000
+4 3743.000 0.12729000
+5 1238.000 0.39132000
+6 456.3000 0.54581000
S 3
- 1 456.3000000 0.1809700
- 2 181.4000000 0.6218000
- 3 77.0700000 0.2498800
+1 456.3 0.18097
+2 181.4 0.62180
+3 77.07 0.24988
S 1
- 1 28.5700000 1.0000000
+1 28.57 1.000000
S 1
- 1 12.3600000 1.0000000
+1 12.36 1.000000
S 1
- 1 4.1170000 1.0000000
+1 4.117 1.000000
S 1
- 1 1.6780000 1.0000000
+1 1.678 1.000000
S 1
- 1 0.2761000 1.0000000
+1 0.2761 1.000000
S 1
- 1 0.1105000 1.0000000
+1 0.1105 1.000000
P 3
- 1 2528.0000000 0.0222710
- 2 597.3000000 0.1819900
- 3 190.7000000 0.8613300
+1 2528.0 0.022271
+2 597.30 0.181990
+3 190.70 0.861330
P 3
- 1 70.9600000 0.3433800
- 2 28.8900000 0.5059800
- 3 12.1300000 0.2612800
+1 70.960 0.34338
+2 28.890 0.50598
+3 12.130 0.26128
P 3
- 1 12.1300000 0.0685360
- 2 6.5330000 0.3828200
- 3 3.0280000 0.6059900
+1 12.13 0.068536
+2 6.533 0.38282
+3 3.028 0.60599
P 1
- 1 1.3440000 1.0000000
+1 1.344000 1.000000
P 1
- 1 0.5823000 1.0000000
+1 0.582300 1.000000
P 1
- 1 0.2558000 1.0000000
+1 0.255800 1.000000
P 1
- 1 0.0865100 1.0000000
+1 0.086510 1.000000
D 4
- 1 86.0500000 0.0279890
- 2 24.4900000 0.1650200
- 3 8.4420000 0.4373600
- 4 2.9810000 0.5725500
+1 86.05 0.027989
+2 24.49 0.16502
+3 8.442 0.43736
+4 2.981 0.57255
D 1
- 1 0.9790000 1.0000000
+1 0.979000 1.000000
D 1
- 1 0.2640000 1.0000000
+1 0.264000 1.000000
SELENIUM
S 6
- 1 405400.0000000 0.0008310
- 2 60850.0000000 0.0062331
- 3 13910.0000000 0.0320710
- 4 3989.0000000 0.1263600
- 5 1324.0000000 0.3889900
- 6 487.0000000 0.5488800
+1 405400.0 0.0008310
+2 60850.00 0.0062331
+3 13910.00 0.0320710
+4 3989.000 0.1263600
+5 1324.000 0.3889900
+6 487.0000 0.5488800
S 3
- 1 487.0000000 0.1796300
- 2 193.2000000 0.6222700
- 3 82.1900000 0.2506700
+1 487.0000 0.1796300
+2 193.2000 0.6222700
+3 82.19000 0.2506700
S 1
- 1 30.5200000 1.0000000
+1 30.52 1.000000
S 1
- 1 13.2500000 1.0000000
+1 13.25 1.000000
S 1
- 1 4.5100000 1.0000000
+1 4.510 1.000000
S 1
- 1 1.8670000 1.0000000
+1 1.867 1.000000
S 1
- 1 0.3190000 1.0000000
+1 0.3190 1.000000
S 1
- 1 0.1120000 1.0000000
+1 0.1120 1.000000
P 3
- 1 2706.0000000 0.0221460
- 2 638.6000000 0.1818000
- 3 203.8000000 0.8615500
+1 2706.0 0.022146
+2 638.60 0.18180
+3 203.80 0.86155
P 3
- 1 75.9600000 0.3424300
- 2 31.0200000 0.5054100
- 3 13.0500000 0.2623700
+1 75.960 0.34243
+2 31.020 0.50541
+3 13.050 0.26237
P 3
- 1 13.0500000 0.0701630
- 2 6.9860000 0.3841900
- 3 3.2340000 0.6036800
+1 13.05 0.070163
+2 6.986 0.38419
+3 3.234 0.60368
P 1
- 1 1.4750000 1.0000000
+1 1.475000 1.000000
P 1
- 1 0.7275000 1.0000000
+1 0.727500 1.000000
P 1
- 1 0.2869000 1.0000000
+1 0.286900 1.000000
P 1
- 1 0.0967900 1.0000000
+1 0.096790 1.000000
D 4
- 1 99.0100000 0.0255960
- 2 28.4100000 0.1545900
- 3 9.8630000 0.4287800
- 4 3.5140000 0.5862000
+1 99.01 0.025596
+2 28.41 0.15459
+3 9.863 0.42878
+4 3.514 0.58620
D 1
- 1 1.1710000 1.0000000
+1 1.171000 1.000000
D 1
- 1 0.3050000 1.0000000
+1 0.305000 1.000000
BROMINE
S 6
- 1 439700.0000000 0.0008130
- 2 66030.0000000 0.0062850
- 3 15140.0000000 0.0319200
- 4 4317.0000000 0.1288000
- 5 1414.0000000 0.3946000
- 6 523.9000000 0.5413000
+1 439700.0 0.0008130
+2 66030.00 0.0062850
+3 15140.00 0.0319200
+4 4317.000 0.1288000
+5 1414.000 0.3946000
+6 523.9000 0.5413000
S 3
- 1 523.9000000 0.1831000
- 2 207.7000000 0.6176000
- 3 86.5400000 0.2538000
+1 523.9000 0.1831
+2 207.7000 0.6176
+3 86.54000 0.2538
S 1
- 1 30.5200000 1.0000000
+1 30.52 1.000000
S 1
- 1 12.9800000 1.0000000
+1 12.98 1.000000
S 1
- 1 4.4120000 1.0000000
+1 4.412 1.000000
S 1
- 1 1.8620000 1.0000000
+1 1.862 1.000000
S 1
- 1 0.3932000 1.0000000
+1 0.3932 1.000000
S 1
- 1 0.1400000 1.0000000
+1 0.1400 1.000000
P 3
- 1 2957.0000000 0.0222600
- 2 700.3000000 0.1802000
- 3 224.6000000 0.8624000
+1 2957.000 0.02226
+2 700.3000 0.18020
+3 224.6000 0.86240
P 3
- 1 82.5900000 0.3440000
- 2 33.1900000 0.5071000
- 3 14.2000000 0.2590000
+1 82.59 0.3440
+2 33.19 0.5071
+3 14.20 0.2590
P 3
- 1 14.2000000 0.0796500
- 2 7.4380000 0.3734000
- 3 3.5260000 0.6049000
+1 14.20 0.07965
+2 7.438 0.3734
+3 3.526 0.6049
P 1
- 1 1.5950000 1.0000000
+1 1.595000 1.000000
P 1
- 1 0.8462000 1.0000000
+1 0.846200 1.000000
P 1
- 1 0.3186000 1.0000000
+1 0.318600 1.000000
P 1
- 1 0.1096000 1.0000000
+1 0.109600 1.000000
D 4
- 1 134.8000000 0.0183100
- 2 36.3900000 0.1350000
- 3 12.1600000 0.4261000
- 4 4.3410000 0.6043000
+1 134.8 0.01831
+2 36.39 0.13500
+3 12.16 0.42610
+4 4.341 0.60430
D 1
- 1 1.5350000 1.0000000
+1 1.535000 1.000000
D 1
- 1 0.4510000 1.0000000
+1 0.451000 1.000000
KRYPTON
S 6
- 1 456200.0000000 0.0008111
- 2 68460.0000000 0.0062552
- 3 15650.0000000 0.0320220
- 4 4500.0000000 0.1254600
- 5 1497.0000000 0.3866600
- 6 550.5000000 0.5518800
+1 456200.0 0.0008111
+2 68460.00 0.0062552
+3 15650.00 0.0320220
+4 4500.000 0.1254600
+5 1497.000 0.3866600
+6 550.5000 0.5518800
S 3
- 1 550.5000000 0.1771100
- 2 218.2000000 0.6224800
- 3 92.9700000 0.2527900
+1 550.5000 0.1771100
+2 218.2000 0.6224800
+3 92.97000 0.2527900
S 1
- 1 34.5900000 1.0000000
+1 34.59 1.000000
S 1
- 1 15.1200000 1.0000000
+1 15.12 1.000000
S 1
- 1 5.3460000 1.0000000
+1 5.346 1.000000
S 1
- 1 2.2730000 1.0000000
+1 2.273 1.000000
S 1
- 1 0.4841000 1.0000000
+1 0.4841 1.000000
S 1
- 1 0.1849000 1.0000000
+1 0.1849 1.000000
P 3
- 1 3074.0000000 0.0219980
- 2 725.7000000 0.1810200
- 3 231.5000000 0.8622300
+1 3074.000 0.021998
+2 725.7000 0.181020
+3 231.5000 0.862230
P 3
- 1 86.4500000 0.3415500
- 2 35.5500000 0.5025500
- 3 15.1400000 0.2645300
+1 86.45000 0.341550
+2 35.55000 0.502550
+3 15.14000 0.264530
P 3
- 1 15.1400000 0.0716700
- 2 8.0310000 0.3970800
- 3 3.7990000 0.5876200
+1 15.14000 0.071670
+2 8.031000 0.39708
+3 3.799000 0.58762
P 1
- 1 1.8490000 1.0000000
+1 1.849000 1.000000
P 1
- 1 0.8676000 1.0000000
+1 0.867600 1.000000
P 1
- 1 0.3329000 1.0000000
+1 0.332900 1.000000
P 1
- 1 0.1199000 1.0000000
+1 0.119900 1.000000
D 4
- 1 122.5000000 0.0233770
- 2 35.3700000 0.1461000
- 3 12.3900000 0.4223000
- 4 4.4960000 0.5945200
+1 122.5000 0.023377
+2 35.37000 0.14610
+3 12.39000 0.42230
+4 4.496000 0.59452
D 1
- 1 1.5460000 1.0000000
+1 1.546000 1.000000
D 1
- 1 0.3950000 1.0000000
+1 0.395000 1.000000
IODINE
S 5
- 1 444750.0000000 0.0008900
- 2 66127.0000000 0.0069400
- 3 14815.0000000 0.0360900
- 4 4144.9000000 0.1356800
- 5 1361.2000000 0.3387800
+1 444750.0 0.00089
+2 66127.00 0.00694
+3 14815.00 0.03609
+4 4144.900 0.13568
+5 1361.200 0.33878
S 2
- 1 508.4400000 0.4365900
- 2 209.5900000 0.1837500
+1 508.4400 0.43659
+2 209.5900 0.18375
S 1
- 1 81.9590000 1.0000000
+1 81.959 1.00000
S 1
- 1 36.8050000 1.0000000
+1 36.805 1.00000
S 1
- 1 13.4950000 1.0000000
+1 13.495 1.00000
S 1
- 1 6.8859000 1.0000000
+1 6.8859 1.00000
S 1
- 1 2.5520000 1.0000000
+1 2.5520 1.00000
S 1
- 1 1.2088000 1.0000000
+1 1.2088 1.00000
S 1
- 1 0.2734000 1.0000000
+1 0.2734 1.00000
S 1
- 1 0.1009000 1.0000000
+1 0.1009 1.00000
P 4
- 1 2953.6000000 0.0122100
- 2 712.6100000 0.0858700
- 3 236.7100000 0.2949300
- 4 92.6310000 0.4784900
+1 2953.600 0.01221
+2 712.6100 0.08587
+3 236.7100 0.29493
+4 92.63100 0.47849
P 1
- 1 39.7320000 1.0000000
+1 39.73200 1.00000
P 1
- 1 17.2730000 1.0000000
+1 17.27300 1.000000
P 1
- 1 7.9570000 1.0000000
+1 7.957000 1.000000
P 1
- 1 3.1529000 1.0000000
+1 3.152900 1.000000
P 1
- 1 1.3328000 1.0000000
+1 1.332800 1.000000
P 1
- 1 0.4947000 1.0000000
+1 0.494700 1.000000
P 1
- 1 0.2160000 1.0000000
+1 0.216000 1.000000
P 1
- 1 0.0829300 1.0000000
+1 0.082930 1.000000
D 3
- 1 261.9500000 0.0314400
- 2 76.7340000 0.1902800
- 3 27.5510000 0.4724700
+1 261.9500 0.03144
+2 76.73400 0.19028
+3 27.55100 0.47247
D 1
- 1 10.6060000 1.0000000
+1 10.60600 1.000000
D 1
- 1 3.4217000 1.0000000
+1 3.421700 1.000000
D 1
- 1 1.1370000 1.0000000
+1 1.137000 1.000000
D 1
- 1 0.3020000 1.0000000
-
-
+1 0.302000 1.000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-311g b/data/basis/6-311g
index a0c6baf8..1112b0cf 100644
--- a/data/basis/6-311g
+++ b/data/basis/6-311g
@@ -1,965 +1,978 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-311G
+! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
+! Role: orbital
+! Version: 0 (Data from the Original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 33.8650000 0.0254938
- 2 5.0947900 0.1903730
- 3 1.1587900 0.8521610
+1 33.86500 0.0254938
+2 5.094790 0.190373
+3 1.158790 0.852161
S 1
- 1 0.3258400 1.0000000
+1 0.325840 1.000000
S 1
- 1 0.1027410 1.0000000
+1 0.102741 1.000000
HELIUM
S 3
- 1 98.1243000 0.0287452
- 2 14.7689000 0.2080610
- 3 3.3188300 0.8376350
+1 98.12430 0.0287452
+2 14.76890 0.208061
+3 3.318830 0.837635
S 1
- 1 0.8740470 1.0000000
+1 0.874047 1.000000
S 1
- 1 0.2445640 1.0000000
+1 0.244564 1.000000
LITHIUM
S 6
- 1 900.4600000 0.00228704
- 2 134.4330000 0.0176350
- 3 30.4365000 0.0873434
- 4 8.6263900 0.2809770
- 5 2.4833200 0.6587410
- 6 0.3031790 0.1187120
+1 900.4600 0.00228704
+2 134.4330 0.0176350
+3 30.43650 0.0873434
+4 8.626390 0.2809770
+5 2.483320 0.6587410
+6 0.303179 0.118712
S 3
- 1 4.8689000 0.0933293
- 2 0.8569240 0.9430450
- 3 0.2432270 -0.0027983
+1 4.868900 0.0933293
+2 0.856924 0.9430450
+3 0.243227 -0.00279827
+S 1
+1 0.0635070 1.000000
+S 1
+1 0.0243683 1.000000
P 3
- 1 4.8689000 0.0327661
- 2 0.8569240 0.1597920
- 3 0.2432270 0.8856670
-S 1
- 1 0.0635070 1.0000000
+1 4.868900 0.0327661
+2 0.856924 0.1597920
+3 0.243227 0.8856670
P 1
- 1 0.0635070 1.0000000
-S 1
- 1 0.0243683 1.0000000
+1 0.0635070 1.000000
P 1
- 1 0.0243683 1.0000000
+1 0.0243683 1.000000
BERYLLIUM
S 6
- 1 1682.8000000 0.00228574
- 2 251.7150000 0.0175938
- 3 57.4116000 0.0863315
- 4 16.5171000 0.2818350
- 5 4.8536400 0.6405940
- 6 0.6268630 0.1444670
+1 1682.800 0.00228574
+2 251.7150 0.0175938
+3 57.41160 0.0863315
+4 16.51710 0.2818350
+5 4.853640 0.6405940
+6 0.626863 0.1444670
S 3
- 1 8.3093800 0.1086210
- 2 1.7407500 0.9273010
- 3 0.4858160 -0.0029717
+1 8.309380 0.108621
+2 1.740750 0.927301
+3 0.485816 -0.00297169
+S 1
+1 0.163613 1.000000
+S 1
+1 0.0567285 1.000000
P 3
- 1 8.3093800 0.0361344
- 2 1.7407500 0.2169580
- 3 0.4858160 0.8418390
-S 1
- 1 0.1636130 1.0000000
+1 8.309380 0.0361344
+2 1.740750 0.216958
+3 0.485816 0.841839
P 1
- 1 0.1636130 1.0000000
-S 1
- 1 0.0567285 1.0000000
+1 0.163613 1.000000
P 1
- 1 0.0567285 1.0000000
+1 0.0567285 1.000000
BORON
S 6
- 1 2858.8900000 0.00215375
- 2 428.1400000 0.0165823
- 3 97.5282000 0.0821870
- 4 27.9693000 0.2766180
- 5 8.2157700 0.6293160
- 6 1.1127800 0.1737700
+1 2858.890 0.00215375
+2 428.1400 0.0165823
+3 97.52820 0.0821870
+4 27.96930 0.2766180
+5 8.215770 0.6293160
+6 1.112780 0.1737700
S 3
- 1 13.2415000 0.1174430
- 2 3.0016600 0.9180020
- 3 0.9128560 -0.0026510
+1 13.24150 0.117443
+2 3.001660 0.918002
+3 0.912856 -0.00265105
+S 1
+1 0.315454 1.000000
+S 1
+1 0.0988563 1.000000
P 3
- 1 13.2415000 0.0418100
- 2 3.0016600 0.2365750
- 3 0.9128560 0.8162140
-S 1
- 1 0.3154540 1.0000000
+1 13.24150 0.0418100
+2 3.001660 0.236575
+3 0.912856 0.816214
P 1
- 1 0.3154540 1.0000000
-S 1
- 1 0.0988563 1.0000000
+1 0.315454 1.000000
P 1
- 1 0.0988563 1.0000000
+1 0.0988563 1.000000
CARBON
S 6
- 1 4563.2400000 0.00196665
- 2 682.0240000 0.0152306
- 3 154.9730000 0.0761269
- 4 44.4553000 0.2608010
- 5 13.0290000 0.6164620
- 6 1.8277300 0.2210060
+1 4563.240 0.00196665
+2 682.0240 0.0152306
+3 154.9730 0.0761269
+4 44.45530 0.2608010
+5 13.02900 0.6164620
+6 1.827730 0.2210060
S 3
- 1 20.9642000 0.1146600
- 2 4.8033100 0.9199990
- 3 1.4593300 -0.0030307
+1 20.96420 0.114660
+2 4.803310 0.919999
+3 1.459330 -0.00303068
+S 1
+1 0.4834560 1.000000
+S 1
+1 0.1455850 1.000000
P 3
- 1 20.9642000 0.0402487
- 2 4.8033100 0.2375940
- 3 1.4593300 0.8158540
-S 1
- 1 0.4834560 1.0000000
+1 20.96420 0.0402487
+2 4.803310 0.237594
+3 1.459330 0.815854
P 1
- 1 0.4834560 1.0000000
-S 1
- 1 0.1455850 1.0000000
+1 0.4834560 1.000000
P 1
- 1 0.1455850 1.0000000
+1 0.1455850 1.000000
NITROGEN
S 6
- 1 6293.4800000 0.00196979
- 2 949.0440000 0.0149613
- 3 218.7760000 0.0735006
- 4 63.6916000 0.2489370
- 5 18.8282000 0.6024600
- 6 2.7202300 0.2562020
+1 6293.480 0.00196979
+2 949.0440 0.0149613
+3 218.7760 0.0735006
+4 63.69160 0.2489370
+5 18.82820 0.6024600
+6 2.720230 0.2562020
S 3
- 1 30.6331000 0.1119060
- 2 7.0261400 0.9216660
- 3 2.1120500 -0.0025692
+1 30.63310 0.111906
+2 7.026140 0.921666
+3 2.112050 -0.00256919
+S 1
+1 0.684009 1.000000
+S 1
+1 0.200878 1.000000
P 3
- 1 30.6331000 0.0383119
- 2 7.0261400 0.2374030
- 3 2.1120500 0.8175920
-S 1
- 1 0.6840090 1.0000000
+1 30.63310 0.0383119
+2 7.026140 0.237403
+3 2.112050 0.817592
P 1
- 1 0.6840090 1.0000000
-S 1
- 1 0.2008780 1.0000000
+1 0.684009 1.000000
P 1
- 1 0.2008780 1.0000000
+1 0.200878 1.000000
OXYGEN
S 6
- 1 8588.5000000 0.00189515
- 2 1297.2300000 0.0143859
- 3 299.2960000 0.0707320
- 4 87.3771000 0.2400010
- 5 25.6789000 0.5947970
- 6 3.7400400 0.2808020
+1 8588.500 0.00189515
+2 1297.230 0.0143859
+3 299.2960 0.0707320
+4 87.37710 0.2400010
+5 25.67890 0.5947970
+6 3.740040 0.2808020
S 3
- 1 42.1175000 0.1138890
- 2 9.6283700 0.9208110
- 3 2.8533200 -0.0032745
+1 42.11750 0.113889
+2 9.628370 0.920811
+3 2.853320 -0.00327447
+S 1
+1 0.905661 1.000000
+S 1
+1 0.255611 1.000000
P 3
- 1 42.1175000 0.0365114
- 2 9.6283700 0.2371530
- 3 2.8533200 0.8197020
-S 1
- 1 0.9056610 1.0000000
+1 42.11750 0.0365114
+2 9.628370 0.237153
+3 2.853320 0.819702
P 1
- 1 0.9056610 1.0000000
-S 1
- 1 0.2556110 1.0000000
+1 0.905661 1.000000
P 1
- 1 0.2556110 1.0000000
+1 0.255611 1.000000
FLUORINE
S 6
- 1 11427.1000000 0.00180093
- 2 1722.3500000 0.0137419
- 3 395.7460000 0.0681334
- 4 115.1390000 0.2333250
- 5 33.6026000 0.5890860
- 6 4.9190100 0.2995050
+1 11427.10 0.00180093
+2 1722.350 0.0137419
+3 395.7460 0.0681334
+4 115.1390 0.2333250
+5 33.60260 0.5890860
+6 4.919010 0.2995050
S 3
- 1 55.4441000 0.1145360
- 2 12.6323000 0.9205120
- 3 3.7175600 -0.0033780
+1 55.44410 0.114536
+2 12.63230 0.920512
+3 3.717560 -0.00337804
+S 1
+1 1.165450 1.000000
+S 1
+1 0.321892 1.000000
P 3
- 1 55.4441000 0.0354609
- 2 12.6323000 0.2374510
- 3 3.7175600 0.8204580
-S 1
- 1 1.1654500 1.0000000
+1 55.44410 0.0354609
+2 12.63230 0.237451
+3 3.717560 0.820458
P 1
- 1 1.1654500 1.0000000
-S 1
- 1 0.3218920 1.0000000
+1 1.165450 1.000000
P 1
- 1 0.3218920 1.0000000
+1 0.321892 1.000000
NEON
S 6
- 1 13995.7000000 0.00183276
- 2 2117.1000000 0.0138827
- 3 490.4250000 0.0680687
- 4 143.8330000 0.2313280
- 5 41.9265000 0.5858900
- 6 6.1568400 0.3058830
+1 13995.70 0.00183276
+2 2117.100 0.0138827
+3 490.4250 0.0680687
+4 143.8330 0.2313280
+5 41.92650 0.5858900
+6 6.156840 0.3058830
S 3
- 1 69.1211000 0.1191490
- 2 15.8350000 0.9173750
- 3 4.6732600 -0.0040584
+1 69.12110 0.1191490
+2 15.83500 0.9173750
+3 4.673260 -0.00405839
+S 1
+1 1.457560 1.000000
+S 1
+1 0.397057 1.000000
P 3
- 1 69.1211000 0.0356574
- 2 15.8350000 0.2394770
- 3 4.6732600 0.8184610
-S 1
- 1 1.4575600 1.0000000
+1 69.12110 0.0356574
+2 15.83500 0.2394770
+3 4.673260 0.8184610
P 1
- 1 1.4575600 1.0000000
-S 1
- 1 0.3970570 1.0000000
+1 1.457560 1.000000
P 1
- 1 0.3970570 1.0000000
+1 0.397057 1.000000
SODIUM
S 6
- 1 36166.4000000 0.0010320
- 2 5372.5800000 0.0080710
- 3 1213.2100000 0.0421290
- 4 339.6230000 0.1697890
- 5 109.5530000 0.5146210
- 6 38.7773000 0.3798170
+1 36166.4 0.001032
+2 5372.58 0.008071
+3 1213.21 0.042129
+4 339.623 0.169789
+5 109.553 0.514621
+6 38.7773 0.379817
S 3
- 1 38.7773000 0.3747620
- 2 14.5759000 0.5757690
- 3 5.2699300 0.1129330
+1 38.7773 0.374762
+2 14.5759 0.575769
+3 5.26993 0.112933
S 1
- 1 1.8277700 1.0000000
+1 1.82777 1.000000
S 1
- 1 0.6199480 1.0000000
+1 0.619948 1.000000
S 1
- 1 0.0572400 1.0000000
+1 0.057240 1.000000
S 1
- 1 0.0240480 1.0000000
+1 0.024048 1.000000
P 4
- 1 144.6450000 0.0114850
- 2 33.9074000 0.0823830
- 3 10.6285000 0.3196580
- 4 3.8238900 0.7012950
+1 144.645 0.011485
+2 33.9074 0.082383
+3 10.6285 0.319658
+4 3.82389 0.701295
P 2
- 1 1.4442900 0.6385060
- 2 0.5526210 0.4253650
+1 1.44429 0.638506
+2 0.552621 0.425365
P 1
- 1 0.1887200 1.0000000
+1 0.188720 1.000000
P 1
- 1 0.0465010 1.0000000
+1 0.046501 1.000000
P 1
- 1 0.0162850 1.0000000
+1 0.016285 1.000000
MAGNESIUM
S 6
- 1 43866.5000000 0.0009180
- 2 6605.3700000 0.0070470
- 3 1513.2600000 0.0359410
- 4 432.3170000 0.1414610
- 5 142.1490000 0.4267640
- 6 51.3983000 0.4979750
+1 43866.5 0.000918
+2 6605.37 0.007047
+3 1513.26 0.035941
+4 432.317 0.141461
+5 142.149 0.426764
+6 51.3983 0.497975
S 3
- 1 51.3983000 0.2513550
- 2 19.9196000 0.6186710
- 3 8.0247400 0.1884170
+1 51.3983 0.251355
+2 19.9196 0.618671
+3 8.02474 0.188417
S 1
- 1 2.5081700 1.0000000
+1 2.50817 1.000000
S 1
- 1 0.8715310 1.0000000
+1 0.871531 1.000000
S 1
- 1 0.1081880 1.0000000
+1 0.108188 1.000000
S 1
- 1 0.0401300 1.0000000
+1 0.040130 1.000000
P 4
- 1 193.8540000 0.0101880
- 2 45.4420000 0.0753600
- 3 14.1864000 0.3074190
- 4 5.0575100 0.7175750
+1 193.854 0.010188
+2 45.4420 0.075360
+3 14.1864 0.307419
+4 5.05751 0.717575
P 2
- 1 1.8886100 0.6673390
- 2 0.7226520 0.3946490
+1 1.888610 0.667339
+2 0.722652 0.394649
P 1
- 1 0.2364170 1.0000000
+1 0.236417 1.000000
P 1
- 1 0.0933580 1.0000000
+1 0.093358 1.000000
P 1
- 1 0.0348090 1.0000000
+1 0.034809 1.000000
ALUMINUM
S 6
- 1 54866.4890000 0.0008390
- 2 8211.7665000 0.0065270
- 3 1866.1761000 0.0336660
- 4 531.1293400 0.1329020
- 5 175.1179700 0.4012660
- 6 64.0055000 0.5313380
+1 54866.489 0.000839
+2 8211.7665 0.006527
+3 1866.1761 0.033666
+4 531.12934 0.132902
+5 175.11797 0.401266
+6 64.005500 0.531338
S 3
- 1 64.0055000 0.2023050
- 2 25.2925070 0.6247900
- 3 10.5349100 0.2274390
+1 64.005500 0.202305
+2 25.292507 0.624790
+3 10.534910 0.227439
S 1
- 1 3.2067110 1.0000000
+1 3.2067110 1.000000
S 1
- 1 1.1525550 1.0000000
+1 1.152555 1.000000
S 1
- 1 0.1766780 1.0000000
+1 0.1766780 1.000000
S 1
- 1 0.0652370 1.0000000
+1 0.0652370 1.000000
P 4
- 1 259.2836200 0.0094480
- 2 61.0768700 0.0709740
- 3 19.3032370 0.2956360
- 4 7.0108820 0.7282190
+1 259.28362 0.009448
+2 61.076870 0.070974
+3 19.303237 0.295636
+4 7.0108820 0.728219
P 2
- 1 2.6738650 0.6444670
- 2 1.0365960 0.4174130
+1 2.6738650 0.644467
+2 1.0365960 0.417413
P 1
- 1 0.3168190 1.0000000
+1 0.3168190 1.000000
P 1
- 1 0.1142570 1.0000000
+1 0.1142570 1.000000
P 1
- 1 0.0413970 1.0000000
+1 0.041397 1.000000
SILICON
S 6
- 1 69379.2300000 0.0007570
- 2 10354.9400000 0.0059320
- 3 2333.8796000 0.0310880
- 4 657.1429500 0.1249670
- 5 214.3011300 0.3868970
- 6 77.6291680 0.5548880
+1 69379.230 0.000757
+2 10354.940 0.005932
+3 2333.8796 0.031088
+4 657.14295 0.124967
+5 214.30113 0.386897
+6 77.629168 0.554888
S 3
- 1 77.6291680 0.1778810
- 2 30.6308070 0.6277650
- 3 12.8012950 0.2476230
+1 77.629168 0.177881
+2 30.630807 0.627765
+3 12.801295 0.247623
S 1
- 1 3.9268660 1.0000000
+1 3.9268660 1.000000
S 1
- 1 1.4523430 1.0000000
+1 1.4523430 1.000000
S 1
- 1 0.2562340 1.0000000
+1 0.256234 1.000000
S 1
- 1 0.0942790 1.0000000
+1 0.094279 1.000000
P 4
- 1 335.4831900 0.0088660
- 2 78.9003660 0.0682990
- 3 24.9881500 0.2909580
- 4 9.2197110 0.7321170
+1 335.48319 0.008866
+2 78.900366 0.068299
+3 24.988150 0.290958
+4 9.2197110 0.732117
P 2
- 1 3.6211400 0.6198790
- 2 1.4513100 0.4391480
+1 3.6211400 0.619879
+2 1.4513100 0.439148
P 1
- 1 0.5049770 1.0000000
+1 0.504977 1.000000
P 1
- 1 0.1863170 1.0000000
+1 0.186317 1.000000
P 1
- 1 0.0654320 1.0000000
+1 0.065432 1.000000
PHOSPHORUS
S 6
- 1 77492.4000000 0.0007810
- 2 11605.8000000 0.0060680
- 3 2645.9600000 0.0311600
- 4 754.9760000 0.1234310
- 5 248.7550000 0.3782090
- 6 91.1565000 0.5632620
+1 77492.4 0.000781
+2 11605.8 0.006068
+3 2645.96 0.031160
+4 754.976 0.123431
+5 248.755 0.378209
+6 91.1565 0.563262
S 3
- 1 91.1565000 0.1602550
- 2 36.2257000 0.6276470
- 3 15.2113000 0.2638490
+1 91.1565 0.160255
+2 36.2257 0.627647
+3 15.2113 0.263849
S 1
- 1 4.7941700 1.0000000
+1 4.79417 1.000000
S 1
- 1 1.8079300 1.0000000
+1 1.80793 1.000000
S 1
- 1 0.3568160 1.0000000
+1 0.356816 1.000000
S 1
- 1 0.1147830 1.0000000
+1 0.114783 1.000000
P 4
- 1 384.8430000 0.0092060
- 2 90.5521000 0.0698740
- 3 29.1339000 0.2924700
- 4 10.8862000 0.7281030
+1 384.843 0.009206
+2 90.5521 0.069874
+3 29.1339 0.292470
+4 10.8862 0.728103
P 2
- 1 4.3525900 0.6283490
- 2 1.7770600 0.4280440
+1 4.35259 0.628349
+2 1.77706 0.428044
P 1
- 1 0.6970050 1.0000000
+1 0.697005 1.000000
P 1
- 1 0.2535320 1.0000000
+1 0.253532 1.000000
P 1
- 1 0.0684930 1.0000000
+1 0.068493 1.000000
SULFUR
S 6
- 1 93413.4000000 0.0007430
- 2 13961.7000000 0.0057930
- 3 3169.9100000 0.0299540
- 4 902.4560000 0.1190280
- 5 297.1580000 0.3684320
- 6 108.7020000 0.5772990
+1 93413.4 0.000743
+2 13961.7 0.005793
+3 3169.91 0.029954
+4 902.456 0.119028
+5 297.158 0.368432
+6 108.702 0.577299
S 3
- 1 108.7020000 0.1431860
- 2 43.1553000 0.6244650
- 3 18.1079000 0.2833660
+1 108.702 0.143186
+2 43.1553 0.624465
+3 18.1079 0.283366
S 1
- 1 5.5600900 1.0000000
+1 5.56009 1.000000
S 1
- 1 2.1318300 1.0000000
+1 2.13183 1.000000
S 1
- 1 0.4204030 1.0000000
+1 0.420403 1.000000
S 1
- 1 0.1360450 1.0000000
+1 0.136045 1.000000
P 4
- 1 495.0400000 0.0083090
- 2 117.2210000 0.0640240
- 3 37.7749000 0.2776140
- 4 14.0584000 0.7450760
+1 495.040 0.008309
+2 117.221 0.064024
+3 37.7749 0.277614
+4 14.0584 0.745076
P 2
- 1 5.5657400 0.6137120
- 2 2.2629700 0.4438180
+1 5.56574 0.613712
+2 2.26297 0.443818
P 1
- 1 0.8079940 1.0000000
+1 0.807994 1.000000
P 1
- 1 0.2774600 1.0000000
+1 0.277460 1.000000
P 1
- 1 0.0771410 1.0000000
+1 0.077141 1.000000
CHLORINE
S 6
- 1 105819.0000000 0.0007380
- 2 15872.0000000 0.0057180
- 3 3619.6500000 0.0294950
- 4 1030.8000000 0.1172860
- 5 339.9080000 0.3629490
- 6 124.5380000 0.5841490
+1 105819.0 0.000738
+2 15872.00 0.005718
+3 3619.650 0.029495
+4 1030.800 0.117286
+5 339.9080 0.362949
+6 124.5380 0.584149
S 3
- 1 124.5380000 0.1341770
- 2 49.5135000 0.6242500
- 3 20.8056000 0.2917560
+1 124.5380 0.134177
+2 49.51350 0.624250
+3 20.80560 0.291756
S 1
- 1 6.5834600 1.0000000
+1 6.583460 1.000000
S 1
- 1 2.5646800 1.0000000
+1 2.564680 1.000000
S 1
- 1 0.5597630 1.0000000
+1 0.559763 1.000000
S 1
- 1 0.1832730 1.0000000
+1 0.183273 1.000000
P 5
- 1 589.7760000 0.0023910
- 2 139.8490000 0.0185040
- 3 45.1413000 0.0813770
- 4 16.8733000 0.2215520
- 5 6.7411000 0.7725690
+1 589.7760 0.002391
+2 139.8490 0.018504
+3 45.14130 0.081377
+4 16.87330 0.221552
+5 6.741100 0.772569
P 2
- 1 6.7411000 -1.5722440
- 2 2.7715200 0.9923890
+1 6.741100 -1.572244
+2 2.771520 0.992389
P 1
- 1 1.0238700 1.0000000
+1 1.023870 1.000000
P 1
- 1 0.3813680 1.0000000
+1 0.381368 1.000000
P 1
- 1 0.1094370 1.0000000
+1 0.109437 1.000000
ARGON
S 6
- 1 118022.3800000 0.0007470
- 2 17683.5410000 0.0057900
- 3 4027.7657000 0.0299190
- 4 1145.3977000 0.1192060
- 5 377.1637500 0.3690280
- 6 138.1596900 0.5764590
+1 118022.38 0.000747
+2 17683.541 0.005790
+3 4027.7657 0.029919
+4 1145.3977 0.119206
+5 377.16375 0.369028
+6 138.15969 0.576459
S 3
- 1 138.1596900 0.1439270
- 2 54.9891170 0.6229380
- 3 23.1706670 0.2839640
+1 138.15969 0.143927
+2 54.989117 0.622938
+3 23.170667 0.283964
S 1
- 1 7.3778600 1.0000000
+1 7.3778600 1.000000
S 1
- 1 2.9236880 1.0000000
+1 2.9236880 1.000000
S 1
- 1 0.6504050 1.0000000
+1 0.6504050 1.000000
S 1
- 1 0.2328250 1.0000000
+1 0.2328250 1.000000
P 5
- 1 663.0620100 0.0030820
- 2 157.0928100 0.0241650
- 3 50.2311000 0.1082230
- 4 18.6353450 0.2941920
- 5 7.4465370 0.6878620
+1 663.06201 0.003082
+2 157.09281 0.024165
+3 50.231100 0.108223
+4 18.635345 0.294192
+5 7.4465370 0.687862
P 2
- 1 7.4465370 -0.1214482
- 2 3.0956980 0.1632370
+1 7.4465370 -0.1214482
+2 3.0956980 0.1632370
P 1
- 1 1.1064630 1.0000000
+1 1.1064630 1.000000
P 1
- 1 0.4156010 1.0000000
+1 0.4156010 1.000000
P 1
- 1 0.1454490 1.0000000
+1 0.1454490 1.000000
POTASSIUM
S 6
- 1 182594.0000000 0.000227747
- 2 27369.0000000 0.00176640
- 3 6229.1700000 0.00919497
- 4 1764.5800000 0.03745510
- 5 577.0510000 0.12204500
- 6 210.2490000 0.29899000
+1 182594. 0.000227747
+2 27369.0 0.00176640
+3 6229.17 0.00919497
+4 1764.58 0.03745510
+5 577.051 0.12204500
+6 210.249 0.29899000
S 2
- 1 82.6178000 0.4051470
- 2 33.2332000 0.2925320
+1 82.6178 0.405147
+2 33.2332 0.292532
S 1
- 1 8.1064900 1.0000000
+1 8.10649 1.000000
S 1
- 1 3.3340300 1.0000000
+1 3.33403 1.000000
S 1
- 1 0.8455440 1.0000000
+1 0.845544 1.000000
S 1
- 1 0.3282160 1.0000000
+1 0.3282160 1.000000
S 1
- 1 0.0364035 1.0000000
+1 0.0364035 1.000000
S 1
- 1 0.0176463 1.0000000
+1 0.0176463 1.000000
P 3
- 1 891.0540000 0.00218429
- 2 211.0160000 0.0175891
- 3 67.6714000 0.0817775
+1 891.054 0.00218429
+2 211.016 0.0175891
+3 67.6714 0.0817775
P 3
- 1 25.2715000 0.2456560
- 2 10.1390000 0.4339840
- 3 4.2018600 0.3623770
+1 25.2715 0.245656
+2 10.1390 0.433984
+3 4.20186 0.362377
P 1
- 1 1.6250700 1.0000000
+1 1.62507 1.000000
P 1
- 1 0.6437700 1.0000000
+1 0.64377 1.000000
P 1
- 1 0.2461300 1.0000000
+1 0.24613 1.000000
P 1
- 1 0.0454400 1.0000000
+1 0.04544 1.000000
P 1
- 1 0.0161600 1.0000000
+1 0.01616 1.000000
D 3
- 1 13.3700000 0.0316016
- 2 3.4210000 0.1568790
- 3 1.0630000 0.3905820
+1 13.37 0.0316016
+2 3.421 0.156879
+3 1.063 0.390582
CALCIUM
S 6
- 1 202699.0000000 0.000222964
- 2 30382.5000000 0.00172932
- 3 6915.0800000 0.00900226
- 4 1959.0200000 0.0366699
- 5 640.9360000 0.1194100
- 6 233.9770000 0.2918250
+1 202699. 0.000222964
+2 30382.5 0.00172932
+3 6915.08 0.00900226
+4 1959.02 0.0366699
+5 640.936 0.119410
+6 233.977 0.291825
S 2
- 1 92.2892000 0.4044150
- 2 37.2545000 0.2963130
+1 92.2892 0.404415
+2 37.2545 0.296313
S 1
- 1 9.1319800 1.0000000
+1 9.13198 1.000000
S 1
- 1 3.8177900 1.0000000
+1 3.81779 1.000000
S 1
- 1 1.0493500 1.0000000
+1 1.04935 1.000000
S 1
- 1 0.4286600 1.0000000
+1 0.428660 1.000000
S 1
- 1 0.0628226 1.0000000
+1 0.0628226 1.000000
S 1
- 1 0.0260162 1.0000000
+1 0.0260162 1.000000
P 3
- 1 1019.7600000 0.00205986
- 2 241.5960000 0.01665010
- 3 77.6370000 0.07776460
+1 1019.76 0.00205986
+2 241.596 0.01665010
+3 77.6370 0.07776460
P 3
- 1 29.1154000 0.2418060
- 2 11.7626000 0.4325780
- 3 4.9228900 0.3673250
+1 29.1154 0.241806
+2 11.7626 0.432578
+3 4.92289 0.367325
P 1
- 1 1.9064500 1.0000000
+1 1.90645 1.000000
P 1
- 1 0.7369000 1.0000000
+1 0.73690 1.000000
P 1
- 1 0.2764200 1.0000000
+1 0.27642 1.000000
P 1
- 1 0.0602700 1.0000000
+1 0.06027 1.000000
P 1
- 1 0.0179100 1.0000000
+1 0.01791 1.000000
D 3
- 1 15.0800000 0.0368947
- 2 3.9260000 0.1778200
- 3 1.2330000 0.4255130
+1 15.08 0.0368947
+2 3.926 0.1778200
+3 1.233 0.4255130
GALLIUM
S 6
- 1 333800.0000000 0.00083805
- 2 50100.0000000 0.00624660
- 3 11510.0000000 0.03202800
- 4 3292.0000000 0.12709000
- 5 1089.0000000 0.39092000
- 6 401.0000000 0.54643000
+1 333800.0 0.00083805
+2 50100.00 0.00624660
+3 11510.00 0.03202800
+4 3292.000 0.12709000
+5 1089.000 0.39092000
+6 401.0000 0.54643000
S 3
- 1 401.0000000 0.1807800
- 2 159.3000000 0.6223900
- 3 67.5900000 0.2495300
+1 401.0 0.18078
+2 159.3 0.62239
+3 67.59 0.24953
S 1
- 1 24.8900000 1.0000000
+1 24.89 1.000000
S 1
- 1 10.6800000 1.0000000
+1 10.68 1.000000
S 1
- 1 3.3860000 1.0000000
+1 3.386 1.000000
S 1
- 1 1.3310000 1.0000000
+1 1.331 1.000000
S 1
- 1 0.1853000 1.0000000
+1 0.1853 1.000000
S 1
- 1 0.0662100 1.0000000
+1 0.06621 1.000000
P 3
- 1 2181.0000000 0.0225650
- 2 515.4000000 0.1836300
- 3 164.8000000 0.8598400
+1 2181.0 0.022565
+2 515.40 0.18363
+3 164.80 0.85984
P 3
- 1 61.4000000 0.3434500
- 2 24.9800000 0.5056100
- 3 10.4400000 0.2622400
+1 61.40 0.34345
+2 24.98 0.50561
+3 10.44 0.26224
P 3
- 1 10.4400000 0.0641300
- 2 5.5890000 0.3788400
- 3 2.5170000 0.6166900
+1 10.44 0.064130
+2 5.589 0.37884
+3 2.517 0.61669
P 1
- 1 1.0530000 1.0000000
+1 1.053000 1.000000
P 1
- 1 0.2915000 1.0000000
+1 0.291500 1.000000
P 1
- 1 0.1210000 1.0000000
+1 0.121000 1.000000
P 1
- 1 0.0399000 1.0000000
+1 0.039900 1.000000
D 4
- 1 67.1400000 0.0309570
- 2 18.9400000 0.1748000
- 3 6.4260000 0.4434600
- 4 2.1900000 0.5670200
+1 67.14 0.030957
+2 18.94 0.17480
+3 6.426 0.44346
+4 2.190 0.56702
D 1
- 1 0.6725000 1.0000000
+1 0.672500 1.000000
GERMANIUM
S 6
- 1 357500.0000000 0.00083898
- 2 53670.0000000 0.00626350
- 3 12300.0000000 0.03203600
- 4 3512.0000000 0.12751000
- 5 1161.0000000 0.39165000
- 6 428.0000000 0.54528000
+1 357500.0 0.00083898
+2 53670.00 0.00626350
+3 12300.00 0.03203600
+4 3512.000 0.12751000
+5 1161.000 0.39165000
+6 428.0000 0.54528000
S 3
- 1 428.0000000 0.1816000
- 2 170.0000000 0.6224800
- 3 72.0600000 0.2487200
+1 428.0000 0.18160
+2 170.0000 0.62248
+3 72.06000 0.24872
S 1
- 1 26.6900000 1.0000000
+1 26.69 1.000000
S 1
- 1 11.5000000 1.0000000
+1 11.50 1.000000
S 1
- 1 3.7420000 1.0000000
+1 3.742 1.000000
S 1
- 1 1.4990000 1.0000000
+1 1.499 1.000000
S 1
- 1 0.2292000 1.0000000
+1 0.2292 1.000000
S 1
- 1 0.0867500 1.0000000
+1 0.08675 1.000000
P 3
- 1 2345.0000000 0.0225140
- 2 554.2000000 0.1833500
- 3 177.3000000 0.8600300
+1 2345.0 0.022514
+2 554.20 0.18335
+3 177.30 0.86003
P 3
- 1 66.1300000 0.3430600
- 2 26.9000000 0.5065200
- 3 11.2600000 0.2614100
+1 66.130 0.34306
+2 26.900 0.50652
+3 11.260 0.26141
P 3
- 1 11.2600000 0.0672460
- 2 6.1160000 0.3723800
- 3 2.8190000 0.6176300
+1 11.26 0.067246
+2 6.116 0.37238
+3 2.819 0.61763
P 1
- 1 1.2110000 1.0000000
+1 1.211000 1.000000
P 1
- 1 0.3568000 1.0000000
+1 0.356800 1.000000
P 1
- 1 0.1621000 1.0000000
+1 0.162100 1.000000
P 1
- 1 0.0608400 1.0000000
+1 0.060840 1.000000
D 4
- 1 74.8400000 0.0303900
- 2 21.2300000 0.1731900
- 3 7.2970000 0.4409000
- 4 2.5490000 0.5653200
+1 74.84 0.030390
+2 21.23 0.173190
+3 7.297 0.440900
+4 2.549 0.565320
D 1
- 1 0.8165000 1.0000000
+1 0.816500 1.000000
ARSENIC
S 6
- 1 381200.0000000 0.00083327
- 2 57240.0000000 0.00621980
- 3 13110.0000000 0.03203000
- 4 3743.0000000 0.12729000
- 5 1238.0000000 0.39132000
- 6 456.3000000 0.54581000
+1 381200.0 0.00083327
+2 57240.00 0.00621980
+3 13110.00 0.03203000
+4 3743.000 0.12729000
+5 1238.000 0.39132000
+6 456.3000 0.54581000
S 3
- 1 456.3000000 0.1809700
- 2 181.4000000 0.6218000
- 3 77.0700000 0.2498800
+1 456.3 0.18097
+2 181.4 0.62180
+3 77.07 0.24988
S 1
- 1 28.5700000 1.0000000
+1 28.57 1.000000
S 1
- 1 12.3600000 1.0000000
+1 12.36 1.000000
S 1
- 1 4.1170000 1.0000000
+1 4.117 1.000000
S 1
- 1 1.6780000 1.0000000
+1 1.678 1.000000
S 1
- 1 0.2761000 1.0000000
+1 0.2761 1.000000
S 1
- 1 0.1105000 1.0000000
+1 0.1105 1.000000
P 3
- 1 2528.0000000 0.0222710
- 2 597.3000000 0.1819900
- 3 190.7000000 0.8613300
+1 2528.0 0.022271
+2 597.30 0.181990
+3 190.70 0.861330
P 3
- 1 70.9600000 0.3433800
- 2 28.8900000 0.5059800
- 3 12.1300000 0.2612800
+1 70.960 0.34338
+2 28.890 0.50598
+3 12.130 0.26128
P 3
- 1 12.1300000 0.0685360
- 2 6.5330000 0.3828200
- 3 3.0280000 0.6059900
+1 12.13 0.068536
+2 6.533 0.38282
+3 3.028 0.60599
P 1
- 1 1.3440000 1.0000000
+1 1.344000 1.000000
P 1
- 1 0.5823000 1.0000000
+1 0.582300 1.000000
P 1
- 1 0.2558000 1.0000000
+1 0.255800 1.000000
P 1
- 1 0.0865100 1.0000000
+1 0.086510 1.000000
D 4
- 1 86.0500000 0.0279890
- 2 24.4900000 0.1650200
- 3 8.4420000 0.4373600
- 4 2.9810000 0.5725500
+1 86.05 0.027989
+2 24.49 0.16502
+3 8.442 0.43736
+4 2.981 0.57255
D 1
- 1 0.9790000 1.0000000
+1 0.979000 1.000000
SELENIUM
S 6
- 1 405400.0000000 0.0008310
- 2 60850.0000000 0.0062331
- 3 13910.0000000 0.0320710
- 4 3989.0000000 0.1263600
- 5 1324.0000000 0.3889900
- 6 487.0000000 0.5488800
+1 405400.0 0.0008310
+2 60850.00 0.0062331
+3 13910.00 0.0320710
+4 3989.000 0.1263600
+5 1324.000 0.3889900
+6 487.0000 0.5488800
S 3
- 1 487.0000000 0.1796300
- 2 193.2000000 0.6222700
- 3 82.1900000 0.2506700
+1 487.0000 0.1796300
+2 193.2000 0.6222700
+3 82.19000 0.2506700
S 1
- 1 30.5200000 1.0000000
+1 30.52 1.000000
S 1
- 1 13.2500000 1.0000000
+1 13.25 1.000000
S 1
- 1 4.5100000 1.0000000
+1 4.510 1.000000
S 1
- 1 1.8670000 1.0000000
+1 1.867 1.000000
S 1
- 1 0.3190000 1.0000000
+1 0.3190 1.000000
S 1
- 1 0.1120000 1.0000000
+1 0.1120 1.000000
P 3
- 1 2706.0000000 0.0221460
- 2 638.6000000 0.1818000
- 3 203.8000000 0.8615500
+1 2706.0 0.022146
+2 638.60 0.18180
+3 203.80 0.86155
P 3
- 1 75.9600000 0.3424300
- 2 31.0200000 0.5054100
- 3 13.0500000 0.2623700
+1 75.960 0.34243
+2 31.020 0.50541
+3 13.050 0.26237
P 3
- 1 13.0500000 0.0701630
- 2 6.9860000 0.3841900
- 3 3.2340000 0.6036800
+1 13.05 0.070163
+2 6.986 0.38419
+3 3.234 0.60368
P 1
- 1 1.4750000 1.0000000
+1 1.475000 1.000000
P 1
- 1 0.7275000 1.0000000
+1 0.727500 1.000000
P 1
- 1 0.2869000 1.0000000
+1 0.286900 1.000000
P 1
- 1 0.0967900 1.0000000
+1 0.096790 1.000000
D 4
- 1 99.0100000 0.0255960
- 2 28.4100000 0.1545900
- 3 9.8630000 0.4287800
- 4 3.5140000 0.5862000
+1 99.01 0.025596
+2 28.41 0.15459
+3 9.863 0.42878
+4 3.514 0.58620
D 1
- 1 1.1710000 1.0000000
+1 1.171000 1.000000
BROMINE
S 6
- 1 439700.0000000 0.0008130
- 2 66030.0000000 0.0062850
- 3 15140.0000000 0.0319200
- 4 4317.0000000 0.1288000
- 5 1414.0000000 0.3946000
- 6 523.9000000 0.5413000
+1 439700.0 0.0008130
+2 66030.00 0.0062850
+3 15140.00 0.0319200
+4 4317.000 0.1288000
+5 1414.000 0.3946000
+6 523.9000 0.5413000
S 3
- 1 523.9000000 0.1831000
- 2 207.7000000 0.6176000
- 3 86.5400000 0.2538000
+1 523.9000 0.1831
+2 207.7000 0.6176
+3 86.54000 0.2538
S 1
- 1 30.5200000 1.0000000
+1 30.52 1.000000
S 1
- 1 12.9800000 1.0000000
+1 12.98 1.000000
S 1
- 1 4.4120000 1.0000000
+1 4.412 1.000000
S 1
- 1 1.8620000 1.0000000
+1 1.862 1.000000
S 1
- 1 0.3932000 1.0000000
+1 0.3932 1.000000
S 1
- 1 0.1400000 1.0000000
+1 0.1400 1.000000
P 3
- 1 2957.0000000 0.0222600
- 2 700.3000000 0.1802000
- 3 224.6000000 0.8624000
+1 2957.000 0.02226
+2 700.3000 0.18020
+3 224.6000 0.86240
P 3
- 1 82.5900000 0.3440000
- 2 33.1900000 0.5071000
- 3 14.2000000 0.2590000
+1 82.59 0.3440
+2 33.19 0.5071
+3 14.20 0.2590
P 3
- 1 14.2000000 0.0796500
- 2 7.4380000 0.3734000
- 3 3.5260000 0.6049000
+1 14.20 0.07965
+2 7.438 0.3734
+3 3.526 0.6049
P 1
- 1 1.5950000 1.0000000
+1 1.595000 1.000000
P 1
- 1 0.8462000 1.0000000
+1 0.846200 1.000000
P 1
- 1 0.3186000 1.0000000
+1 0.318600 1.000000
P 1
- 1 0.1096000 1.0000000
+1 0.109600 1.000000
D 4
- 1 134.8000000 0.0183100
- 2 36.3900000 0.1350000
- 3 12.1600000 0.4261000
- 4 4.3410000 0.6043000
+1 134.8 0.01831
+2 36.39 0.13500
+3 12.16 0.42610
+4 4.341 0.60430
D 1
- 1 1.5350000 1.0000000
+1 1.535000 1.000000
KRYPTON
S 6
- 1 456200.0000000 0.0008111
- 2 68460.0000000 0.0062552
- 3 15650.0000000 0.0320220
- 4 4500.0000000 0.1254600
- 5 1497.0000000 0.3866600
- 6 550.5000000 0.5518800
+1 456200.0 0.0008111
+2 68460.00 0.0062552
+3 15650.00 0.0320220
+4 4500.000 0.1254600
+5 1497.000 0.3866600
+6 550.5000 0.5518800
S 3
- 1 550.5000000 0.1771100
- 2 218.2000000 0.6224800
- 3 92.9700000 0.2527900
+1 550.5000 0.1771100
+2 218.2000 0.6224800
+3 92.97000 0.2527900
S 1
- 1 34.5900000 1.0000000
+1 34.59 1.000000
S 1
- 1 15.1200000 1.0000000
+1 15.12 1.000000
S 1
- 1 5.3460000 1.0000000
+1 5.346 1.000000
S 1
- 1 2.2730000 1.0000000
+1 2.273 1.000000
S 1
- 1 0.4841000 1.0000000
+1 0.4841 1.000000
S 1
- 1 0.1849000 1.0000000
+1 0.1849 1.000000
P 3
- 1 3074.0000000 0.0219980
- 2 725.7000000 0.1810200
- 3 231.5000000 0.8622300
+1 3074.000 0.021998
+2 725.7000 0.181020
+3 231.5000 0.862230
P 3
- 1 86.4500000 0.3415500
- 2 35.5500000 0.5025500
- 3 15.1400000 0.2645300
+1 86.45000 0.341550
+2 35.55000 0.502550
+3 15.14000 0.264530
P 3
- 1 15.1400000 0.0716700
- 2 8.0310000 0.3970800
- 3 3.7990000 0.5876200
+1 15.14000 0.071670
+2 8.031000 0.39708
+3 3.799000 0.58762
P 1
- 1 1.8490000 1.0000000
+1 1.849000 1.000000
P 1
- 1 0.8676000 1.0000000
+1 0.867600 1.000000
P 1
- 1 0.3329000 1.0000000
+1 0.332900 1.000000
P 1
- 1 0.1199000 1.0000000
+1 0.119900 1.000000
D 4
- 1 122.5000000 0.0233770
- 2 35.3700000 0.1461000
- 3 12.3900000 0.4223000
- 4 4.4960000 0.5945200
+1 122.5000 0.023377
+2 35.37000 0.14610
+3 12.39000 0.42230
+4 4.496000 0.59452
D 1
- 1 1.5460000 1.0000000
+1 1.546000 1.000000
IODINE
S 5
- 1 444750.0000000 0.0008900
- 2 66127.0000000 0.0069400
- 3 14815.0000000 0.0360900
- 4 4144.9000000 0.1356800
- 5 1361.2000000 0.3387800
+1 444750.0 0.00089
+2 66127.00 0.00694
+3 14815.00 0.03609
+4 4144.900 0.13568
+5 1361.200 0.33878
S 2
- 1 508.4400000 0.4365900
- 2 209.5900000 0.1837500
+1 508.4400 0.43659
+2 209.5900 0.18375
S 1
- 1 81.9590000 1.0000000
+1 81.959 1.00000
S 1
- 1 36.8050000 1.0000000
+1 36.805 1.00000
S 1
- 1 13.4950000 1.0000000
+1 13.495 1.00000
S 1
- 1 6.8859000 1.0000000
+1 6.8859 1.00000
S 1
- 1 2.5520000 1.0000000
+1 2.5520 1.00000
S 1
- 1 1.2088000 1.0000000
+1 1.2088 1.00000
S 1
- 1 0.2734000 1.0000000
+1 0.2734 1.00000
S 1
- 1 0.1009000 1.0000000
+1 0.1009 1.00000
P 4
- 1 2953.6000000 0.0122100
- 2 712.6100000 0.0858700
- 3 236.7100000 0.2949300
- 4 92.6310000 0.4784900
+1 2953.600 0.01221
+2 712.6100 0.08587
+3 236.7100 0.29493
+4 92.63100 0.47849
P 1
- 1 39.7320000 1.0000000
+1 39.73200 1.00000
P 1
- 1 17.2730000 1.0000000
+1 17.27300 1.000000
P 1
- 1 7.9570000 1.0000000
+1 7.957000 1.000000
P 1
- 1 3.1529000 1.0000000
+1 3.152900 1.000000
P 1
- 1 1.3328000 1.0000000
+1 1.332800 1.000000
P 1
- 1 0.4947000 1.0000000
+1 0.494700 1.000000
P 1
- 1 0.2160000 1.0000000
+1 0.216000 1.000000
P 1
- 1 0.0829300 1.0000000
+1 0.082930 1.000000
D 3
- 1 261.9500000 0.0314400
- 2 76.7340000 0.1902800
- 3 27.5510000 0.4724700
+1 261.9500 0.03144
+2 76.73400 0.19028
+3 27.55100 0.47247
D 1
- 1 10.6060000 1.0000000
+1 10.60600 1.000000
D 1
- 1 3.4217000 1.0000000
+1 3.421700 1.000000
D 1
- 1 1.1370000 1.0000000
-
-
+1 1.137000 1.000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-311g_2df_2pd b/data/basis/6-311g_2df_2pd
index 4de01004..c939cd2f 100644
--- a/data/basis/6-311g_2df_2pd
+++ b/data/basis/6-311g_2df_2pd
@@ -1,385 +1,398 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-311G(2df,2pd)
+! Description: 6-311G(2df,2pd)
+! Role: orbital
+! Version: 0 (Data from the Original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 33.8650000 0.0254938
- 2 5.0947900 0.1903730
- 3 1.1587900 0.8521610
+1 33.86500 0.0254938
+2 5.094790 0.190373
+3 1.158790 0.852161
S 1
- 1 0.3258400 1.0000000
+1 0.325840 1.000000
S 1
- 1 0.1027410 1.0000000
+1 0.102741 1.000000
P 1
- 1 1.5000000 1.0000000
+1 1.5000000 1.0000000
P 1
- 1 0.3750000 1.0000000
+1 0.3750000 1.0000000
D 1
- 1 1.0000000 1.0000000
+1 1.0000 1.000000
HELIUM
S 3
- 1 98.1243000 0.0287452
- 2 14.7689000 0.2080610
- 3 3.3188300 0.8376350
+1 98.12430 0.0287452
+2 14.76890 0.208061
+3 3.318830 0.837635
S 1
- 1 0.8740470 1.0000000
+1 0.874047 1.000000
S 1
- 1 0.2445640 1.0000000
+1 0.244564 1.000000
P 1
- 1 1.5000000 1.0000000
+1 1.5000000 1.0000000
P 1
- 1 0.3750000 1.0000000
+1 0.3750000 1.0000000
D 1
- 1 2.0000000 1.0000000
+1 2.0000 1.000000
LITHIUM
S 6
- 1 900.4600000 0.00228704
- 2 134.4330000 0.0176350
- 3 30.4365000 0.0873434
- 4 8.6263900 0.2809770
- 5 2.4833200 0.6587410
- 6 0.3031790 0.1187120
+1 900.4600 0.00228704
+2 134.4330 0.0176350
+3 30.43650 0.0873434
+4 8.626390 0.2809770
+5 2.483320 0.6587410
+6 0.303179 0.118712
S 3
- 1 4.8689000 0.0933293
- 2 0.8569240 0.9430450
- 3 0.2432270 -0.0027983
+1 4.868900 0.0933293
+2 0.856924 0.9430450
+3 0.243227 -0.00279827
+S 1
+1 0.0635070 1.000000
+S 1
+1 0.0243683 1.000000
P 3
- 1 4.8689000 0.0327661
- 2 0.8569240 0.1597920
- 3 0.2432270 0.8856670
-S 1
- 1 0.0635070 1.0000000
+1 4.868900 0.0327661
+2 0.856924 0.1597920
+3 0.243227 0.8856670
P 1
- 1 0.0635070 1.0000000
-S 1
- 1 0.0243683 1.0000000
+1 0.0635070 1.000000
P 1
- 1 0.0243683 1.0000000
+1 0.0243683 1.000000
D 1
- 1 0.4000000 1.0000000
+1 0.4000000 1.0000000
D 1
- 1 0.1000000 1.0000000
+1 0.1000000 1.0000000
F 1
- 1 0.1500000 1.0000000
+1 0.1500000 1.0000000
BERYLLIUM
S 6
- 1 1682.8000000 0.00228574
- 2 251.7150000 0.0175938
- 3 57.4116000 0.0863315
- 4 16.5171000 0.2818350
- 5 4.8536400 0.6405940
- 6 0.6268630 0.1444670
+1 1682.800 0.00228574
+2 251.7150 0.0175938
+3 57.41160 0.0863315
+4 16.51710 0.2818350
+5 4.853640 0.6405940
+6 0.626863 0.1444670
S 3
- 1 8.3093800 0.1086210
- 2 1.7407500 0.9273010
- 3 0.4858160 -0.0029717
+1 8.309380 0.108621
+2 1.740750 0.927301
+3 0.485816 -0.00297169
+S 1
+1 0.163613 1.000000
+S 1
+1 0.0567285 1.000000
P 3
- 1 8.3093800 0.0361344
- 2 1.7407500 0.2169580
- 3 0.4858160 0.8418390
-S 1
- 1 0.1636130 1.0000000
+1 8.309380 0.0361344
+2 1.740750 0.216958
+3 0.485816 0.841839
P 1
- 1 0.1636130 1.0000000
-S 1
- 1 0.0567285 1.0000000
+1 0.163613 1.000000
P 1
- 1 0.0567285 1.0000000
+1 0.0567285 1.000000
D 1
- 1 0.5100000 1.0000000
+1 0.5100000 1.0000000
D 1
- 1 0.1275000 1.0000000
+1 0.1275000 1.0000000
F 1
- 1 0.2600000 1.0000000
+1 0.2600000 1.0000000
BORON
S 6
- 1 2858.8900000 0.00215375
- 2 428.1400000 0.0165823
- 3 97.5282000 0.0821870
- 4 27.9693000 0.2766180
- 5 8.2157700 0.6293160
- 6 1.1127800 0.1737700
+1 2858.890 0.00215375
+2 428.1400 0.0165823
+3 97.52820 0.0821870
+4 27.96930 0.2766180
+5 8.215770 0.6293160
+6 1.112780 0.1737700
S 3
- 1 13.2415000 0.1174430
- 2 3.0016600 0.9180020
- 3 0.9128560 -0.0026510
+1 13.24150 0.117443
+2 3.001660 0.918002
+3 0.912856 -0.00265105
+S 1
+1 0.315454 1.000000
+S 1
+1 0.0988563 1.000000
P 3
- 1 13.2415000 0.0418100
- 2 3.0016600 0.2365750
- 3 0.9128560 0.8162140
-S 1
- 1 0.3154540 1.0000000
+1 13.24150 0.0418100
+2 3.001660 0.236575
+3 0.912856 0.816214
P 1
- 1 0.3154540 1.0000000
-S 1
- 1 0.0988563 1.0000000
+1 0.315454 1.000000
P 1
- 1 0.0988563 1.0000000
+1 0.0988563 1.000000
D 1
- 1 0.8020000 1.0000000
+1 0.8020000 1.0000000
D 1
- 1 0.2005000 1.0000000
+1 0.2005000 1.0000000
F 1
- 1 0.5000000 1.0000000
+1 0.5000000 1.0000000
CARBON
S 6
- 1 4563.2400000 0.00196665
- 2 682.0240000 0.0152306
- 3 154.9730000 0.0761269
- 4 44.4553000 0.2608010
- 5 13.0290000 0.6164620
- 6 1.8277300 0.2210060
+1 4563.240 0.00196665
+2 682.0240 0.0152306
+3 154.9730 0.0761269
+4 44.45530 0.2608010
+5 13.02900 0.6164620
+6 1.827730 0.2210060
S 3
- 1 20.9642000 0.1146600
- 2 4.8033100 0.9199990
- 3 1.4593300 -0.0030307
+1 20.96420 0.114660
+2 4.803310 0.919999
+3 1.459330 -0.00303068
+S 1
+1 0.4834560 1.000000
+S 1
+1 0.1455850 1.000000
P 3
- 1 20.9642000 0.0402487
- 2 4.8033100 0.2375940
- 3 1.4593300 0.8158540
-S 1
- 1 0.4834560 1.0000000
+1 20.96420 0.0402487
+2 4.803310 0.237594
+3 1.459330 0.815854
P 1
- 1 0.4834560 1.0000000
-S 1
- 1 0.1455850 1.0000000
+1 0.4834560 1.000000
P 1
- 1 0.1455850 1.0000000
+1 0.1455850 1.000000
D 1
- 1 1.2520000 1.0000000
+1 1.2520000 1.0000000
D 1
- 1 0.3130000 1.0000000
+1 0.3130000 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000 1.0000000
NITROGEN
S 6
- 1 6293.4800000 0.00196979
- 2 949.0440000 0.0149613
- 3 218.7760000 0.0735006
- 4 63.6916000 0.2489370
- 5 18.8282000 0.6024600
- 6 2.7202300 0.2562020
+1 6293.480 0.00196979
+2 949.0440 0.0149613
+3 218.7760 0.0735006
+4 63.69160 0.2489370
+5 18.82820 0.6024600
+6 2.720230 0.2562020
S 3
- 1 30.6331000 0.1119060
- 2 7.0261400 0.9216660
- 3 2.1120500 -0.0025692
+1 30.63310 0.111906
+2 7.026140 0.921666
+3 2.112050 -0.00256919
+S 1
+1 0.684009 1.000000
+S 1
+1 0.200878 1.000000
P 3
- 1 30.6331000 0.0383119
- 2 7.0261400 0.2374030
- 3 2.1120500 0.8175920
-S 1
- 1 0.6840090 1.0000000
+1 30.63310 0.0383119
+2 7.026140 0.237403
+3 2.112050 0.817592
P 1
- 1 0.6840090 1.0000000
-S 1
- 1 0.2008780 1.0000000
+1 0.684009 1.000000
P 1
- 1 0.2008780 1.0000000
+1 0.200878 1.000000
D 1
- 1 1.8260000 1.0000000
+1 1.8260000 1.0000000
D 1
- 1 0.4565000 1.0000000
+1 0.4565000 1.0000000
F 1
- 1 1.0000000 1.0000000
+1 1.0000000 1.0000000
OXYGEN
S 6
- 1 8588.5000000 0.00189515
- 2 1297.2300000 0.0143859
- 3 299.2960000 0.0707320
- 4 87.3771000 0.2400010
- 5 25.6789000 0.5947970
- 6 3.7400400 0.2808020
+1 8588.500 0.00189515
+2 1297.230 0.0143859
+3 299.2960 0.0707320
+4 87.37710 0.2400010
+5 25.67890 0.5947970
+6 3.740040 0.2808020
S 3
- 1 42.1175000 0.1138890
- 2 9.6283700 0.9208110
- 3 2.8533200 -0.0032745
+1 42.11750 0.113889
+2 9.628370 0.920811
+3 2.853320 -0.00327447
+S 1
+1 0.905661 1.000000
+S 1
+1 0.255611 1.000000
P 3
- 1 42.1175000 0.0365114
- 2 9.6283700 0.2371530
- 3 2.8533200 0.8197020
-S 1
- 1 0.9056610 1.0000000
+1 42.11750 0.0365114
+2 9.628370 0.237153
+3 2.853320 0.819702
P 1
- 1 0.9056610 1.0000000
-S 1
- 1 0.2556110 1.0000000
+1 0.905661 1.000000
P 1
- 1 0.2556110 1.0000000
+1 0.255611 1.000000
D 1
- 1 2.5840000 1.0000000
+1 2.5840000 1.0000000
D 1
- 1 0.6460000 1.0000000
+1 0.6460000 1.0000000
F 1
- 1 1.4000000 1.0000000
+1 1.4000000 1.0000000
FLUORINE
S 6
- 1 11427.1000000 0.00180093
- 2 1722.3500000 0.0137419
- 3 395.7460000 0.0681334
- 4 115.1390000 0.2333250
- 5 33.6026000 0.5890860
- 6 4.9190100 0.2995050
+1 11427.10 0.00180093
+2 1722.350 0.0137419
+3 395.7460 0.0681334
+4 115.1390 0.2333250
+5 33.60260 0.5890860
+6 4.919010 0.2995050
S 3
- 1 55.4441000 0.1145360
- 2 12.6323000 0.9205120
- 3 3.7175600 -0.0033780
+1 55.44410 0.114536
+2 12.63230 0.920512
+3 3.717560 -0.00337804
+S 1
+1 1.165450 1.000000
+S 1
+1 0.321892 1.000000
P 3
- 1 55.4441000 0.0354609
- 2 12.6323000 0.2374510
- 3 3.7175600 0.8204580
-S 1
- 1 1.1654500 1.0000000
+1 55.44410 0.0354609
+2 12.63230 0.237451
+3 3.717560 0.820458
P 1
- 1 1.1654500 1.0000000
-S 1
- 1 0.3218920 1.0000000
+1 1.165450 1.000000
P 1
- 1 0.3218920 1.0000000
+1 0.321892 1.000000
D 1
- 1 3.5000000 1.0000000
+1 3.5000000 1.0000000
D 1
- 1 0.8750000 1.0000000
+1 0.8750000 1.0000000
F 1
- 1 1.8500000 1.0000000
+1 1.8500000 1.0000000
NEON
S 6
- 1 13995.7000000 0.00183276
- 2 2117.1000000 0.0138827
- 3 490.4250000 0.0680687
- 4 143.8330000 0.2313280
- 5 41.9265000 0.5858900
- 6 6.1568400 0.3058830
+1 13995.70 0.00183276
+2 2117.100 0.0138827
+3 490.4250 0.0680687
+4 143.8330 0.2313280
+5 41.92650 0.5858900
+6 6.156840 0.3058830
S 3
- 1 69.1211000 0.1191490
- 2 15.8350000 0.9173750
- 3 4.6732600 -0.0040584
+1 69.12110 0.1191490
+2 15.83500 0.9173750
+3 4.673260 -0.00405839
+S 1
+1 1.457560 1.000000
+S 1
+1 0.397057 1.000000
P 3
- 1 69.1211000 0.0356574
- 2 15.8350000 0.2394770
- 3 4.6732600 0.8184610
-S 1
- 1 1.4575600 1.0000000
+1 69.12110 0.0356574
+2 15.83500 0.2394770
+3 4.673260 0.8184610
P 1
- 1 1.4575600 1.0000000
-S 1
- 1 0.3970570 1.0000000
+1 1.457560 1.000000
P 1
- 1 0.3970570 1.0000000
+1 0.397057 1.000000
D 1
- 1 4.6080000 1.0000000
+1 4.6080000 1.0000000
D 1
- 1 1.1520000 1.0000000
+1 1.1520000 1.0000000
F 1
- 1 2.5000000 1.0000000
+1 2.5000000 1.0000000
POTASSIUM
S 6
- 1 182594.0000000 0.000227747
- 2 27369.0000000 0.00176640
- 3 6229.1700000 0.00919497
- 4 1764.5800000 0.03745510
- 5 577.0510000 0.12204500
- 6 210.2490000 0.29899000
+1 182594. 0.000227747
+2 27369.0 0.00176640
+3 6229.17 0.00919497
+4 1764.58 0.03745510
+5 577.051 0.12204500
+6 210.249 0.29899000
S 2
- 1 82.6178000 0.4051470
- 2 33.2332000 0.2925320
+1 82.6178 0.405147
+2 33.2332 0.292532
S 1
- 1 8.1064900 1.0000000
+1 8.10649 1.000000
S 1
- 1 3.3340300 1.0000000
+1 3.33403 1.000000
S 1
- 1 0.8455440 1.0000000
+1 0.845544 1.000000
S 1
- 1 0.3282160 1.0000000
+1 0.3282160 1.000000
S 1
- 1 0.0364035 1.0000000
+1 0.0364035 1.000000
S 1
- 1 0.0176463 1.0000000
+1 0.0176463 1.000000
P 3
- 1 891.0540000 0.00218429
- 2 211.0160000 0.0175891
- 3 67.6714000 0.0817775
+1 891.054 0.00218429
+2 211.016 0.0175891
+3 67.6714 0.0817775
P 3
- 1 25.2715000 0.2456560
- 2 10.1390000 0.4339840
- 3 4.2018600 0.3623770
+1 25.2715 0.245656
+2 10.1390 0.433984
+3 4.20186 0.362377
P 1
- 1 1.6250700 1.0000000
+1 1.62507 1.000000
P 1
- 1 0.6437700 1.0000000
+1 0.64377 1.000000
P 1
- 1 0.2461300 1.0000000
+1 0.24613 1.000000
P 1
- 1 0.0454400 1.0000000
+1 0.04544 1.000000
P 1
- 1 0.0161600 1.0000000
+1 0.01616 1.000000
D 3
- 1 13.3700000 0.0316016
- 2 3.4210000 0.1568790
- 3 1.0630000 0.3905820
+1 13.37 0.0316016
+2 3.421 0.156879
+3 1.063 0.390582
D 1
- 1 0.4580000 1.0000000
+1 0.4580000 1.0000000
D 1
- 1 0.1145000 1.0000000
+1 0.1145000 1.0000000
F 1
- 1 1.1100000 1.0000000
+1 1.1100000 1.0000000
CALCIUM
S 6
- 1 202699.0000000 0.000222964
- 2 30382.5000000 0.00172932
- 3 6915.0800000 0.00900226
- 4 1959.0200000 0.0366699
- 5 640.9360000 0.1194100
- 6 233.9770000 0.2918250
+1 202699. 0.000222964
+2 30382.5 0.00172932
+3 6915.08 0.00900226
+4 1959.02 0.0366699
+5 640.936 0.119410
+6 233.977 0.291825
S 2
- 1 92.2892000 0.4044150
- 2 37.2545000 0.2963130
+1 92.2892 0.404415
+2 37.2545 0.296313
S 1
- 1 9.1319800 1.0000000
+1 9.13198 1.000000
S 1
- 1 3.8177900 1.0000000
+1 3.81779 1.000000
S 1
- 1 1.0493500 1.0000000
+1 1.04935 1.000000
S 1
- 1 0.4286600 1.0000000
+1 0.428660 1.000000
S 1
- 1 0.0628226 1.0000000
+1 0.0628226 1.000000
S 1
- 1 0.0260162 1.0000000
+1 0.0260162 1.000000
P 3
- 1 1019.7600000 0.00205986
- 2 241.5960000 0.01665010
- 3 77.6370000 0.07776460
+1 1019.76 0.00205986
+2 241.596 0.01665010
+3 77.6370 0.07776460
P 3
- 1 29.1154000 0.2418060
- 2 11.7626000 0.4325780
- 3 4.9228900 0.3673250
+1 29.1154 0.241806
+2 11.7626 0.432578
+3 4.92289 0.367325
P 1
- 1 1.9064500 1.0000000
+1 1.90645 1.000000
P 1
- 1 0.7369000 1.0000000
+1 0.73690 1.000000
P 1
- 1 0.2764200 1.0000000
+1 0.27642 1.000000
P 1
- 1 0.0602700 1.0000000
+1 0.06027 1.000000
P 1
- 1 0.0179100 1.0000000
+1 0.01791 1.000000
D 3
- 1 15.0800000 0.0368947
- 2 3.9260000 0.1778200
- 3 1.2330000 0.4255130
+1 15.08 0.0368947
+2 3.926 0.1778200
+3 1.233 0.4255130
D 1
- 1 0.5200000 1.0000000
+1 0.5200000 1.0000000
D 1
- 1 0.1300000 1.0000000
+1 0.1300000 1.0000000
F 1
- 1 1.3300000 1.0000000
-
-
+1 1.3300000 1.0000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-31g b/data/basis/6-31g
index 8cddc8fd..e154088a 100644
--- a/data/basis/6-31g
+++ b/data/basis/6-31g
@@ -1,1113 +1,1468 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-31G
+! Description: 6-31G valence double-zeta
+! Role: orbital
+! Version: 1 (Data from Gaussian 09/GAMESS)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 18.7311370 0.03349460
- 2 2.8253937 0.23472695
- 3 0.6401217 0.81375733
+1 0.1873113696E+02 0.3349460434E-01
+2 0.2825394365E+01 0.2347269535E+00
+3 0.6401216923E+00 0.8137573261E+00
S 1
- 1 0.1612778 1.0000000
+1 0.1612777588E+00 1.0000000
HELIUM
S 3
- 1 38.4216340 0.0237660
- 2 5.7780300 0.1546790
- 3 1.2417740 0.4696300
+1 0.3842163400E+02 0.4013973935E-01
+2 0.5778030000E+01 0.2612460970E+00
+3 0.1241774000E+01 0.7931846246E+00
S 1
- 1 0.2979640 1.0000000
+1 0.2979640000E+00 1.0000000
LITHIUM
S 6
- 1 642.4189200 0.0021426
- 2 96.7985150 0.0162089
- 3 22.0911210 0.0773156
- 4 6.2010703 0.2457860
- 5 1.9351177 0.4701890
- 6 0.6367358 0.3454708
+1 0.6424189150E+03 0.2142607810E-02
+2 0.9679851530E+02 0.1620887150E-01
+3 0.2209112120E+02 0.7731557250E-01
+4 0.6201070250E+01 0.2457860520E+00
+5 0.1935117680E+01 0.4701890040E+00
+6 0.6367357890E+00 0.3454708450E+00
S 3
- 1 2.3249184 -0.0350917
- 2 0.6324306 -0.1912328
- 3 0.0790534 1.0839878
-P 3
- 1 2.3249184 0.0089415
- 2 0.6324306 0.1410095
- 3 0.0790534 0.9453637
+1 0.2324918408E+01 -0.3509174574E-01
+2 0.6324303556E+00 -0.1912328431E+00
+3 0.7905343475E-01 0.1083987795E+01
S 1
- 1 0.0359620 1.0000000
+1 0.3596197175E-01 0.1000000000E+01
+P 3
+1 0.2324918408E+01 0.8941508043E-02
+2 0.6324303556E+00 0.1410094640E+00
+3 0.7905343475E-01 0.9453636953E+00
P 1
- 1 0.0359620 1.0000000
+1 0.3596197175E-01 0.1000000000E+01
BERYLLIUM
S 6
- 1 1264.5857000 0.0019448
- 2 189.9368100 0.0148351
- 3 43.1590890 0.0720906
- 4 12.0986630 0.2371542
- 5 3.8063232 0.4691987
- 6 1.2728903 0.3565202
+1 0.1264585690E+04 0.1944757590E-02
+2 0.1899368060E+03 0.1483505200E-01
+3 0.4315908900E+02 0.7209054629E-01
+4 0.1209866270E+02 0.2371541500E+00
+5 0.3806323220E+01 0.4691986519E+00
+6 0.1272890300E+01 0.3565202279E+00
S 3
- 1 3.1964631 -0.1126487
- 2 0.7478133 -0.2295064
- 3 0.2199663 1.1869167
-P 3
- 1 3.1964631 0.0559802
- 2 0.7478133 0.2615506
- 3 0.2199663 0.7939723
+1 0.3196463098E+01 -0.1126487285E+00
+2 0.7478133038E+00 -0.2295064079E+00
+3 0.2199663302E+00 0.1186916764E+01
S 1
- 1 0.0823099 1.0000000
+1 0.8230990070E-01 0.1000000000E+01
+P 3
+1 0.3196463098E+01 0.5598019980E-01
+2 0.7478133038E+00 0.2615506110E+00
+3 0.2199663302E+00 0.7939723389E+00
P 1
- 1 0.0823099 1.0000000
+1 0.8230990070E-01 0.1000000000E+01
BORON
S 6
- 1 2068.8823000 0.0018663
- 2 310.6495700 0.0142515
- 3 70.6830330 0.0695516
- 4 19.8610800 0.2325729
- 5 6.2993048 0.4670787
- 6 2.1270270 0.3634314
+1 0.2068882250E+04 0.1866274590E-02
+2 0.3106495700E+03 0.1425148170E-01
+3 0.7068303300E+02 0.6955161850E-01
+4 0.1986108030E+02 0.2325729330E+00
+5 0.6299304840E+01 0.4670787120E+00
+6 0.2127026970E+01 0.3634314400E+00
S 3
- 1 4.7279710 -0.1303938
- 2 1.1903377 -0.1307889
- 3 0.3594117 1.1309444
-P 3
- 1 4.7279710 0.0745976
- 2 1.1903377 0.3078467
- 3 0.3594117 0.7434568
+1 0.4727971071E+01 -0.1303937974E+00
+2 0.1190337736E+01 -0.1307889514E+00
+3 0.3594116829E+00 0.1130944484E+01
S 1
- 1 0.1267512 1.0000000
+1 0.1267512469E+00 0.1000000000E+01
+P 3
+1 0.4727971071E+01 0.7459757992E-01
+2 0.1190337736E+01 0.3078466771E+00
+3 0.3594116829E+00 0.7434568342E+00
P 1
- 1 0.1267512 1.0000000
+1 0.1267512469E+00 0.1000000000E+01
CARBON
S 6
- 1 3047.5249000 0.0018347
- 2 457.3695100 0.0140373
- 3 103.9486900 0.0688426
- 4 29.2101550 0.2321844
- 5 9.2866630 0.4679413
- 6 3.1639270 0.3623120
+1 0.3047524880E+04 0.1834737132E-02
+2 0.4573695180E+03 0.1403732281E-01
+3 0.1039486850E+03 0.6884262226E-01
+4 0.2921015530E+02 0.2321844432E+00
+5 0.9286662960E+01 0.4679413484E+00
+6 0.3163926960E+01 0.3623119853E+00
S 3
- 1 7.8682724 -0.1193324
- 2 1.8812885 -0.1608542
- 3 0.5442493 1.1434564
-P 3
- 1 7.8682724 0.0689991
- 2 1.8812885 0.3164240
- 3 0.5442493 0.7443083
+1 0.7868272350E+01 -0.1193324198E+00
+2 0.1881288540E+01 -0.1608541517E+00
+3 0.5442492580E+00 0.1143456438E+01
S 1
- 1 0.1687144 1.0000000
+1 0.1687144782E+00 0.1000000000E+01
+P 3
+1 0.7868272350E+01 0.6899906659E-01
+2 0.1881288540E+01 0.3164239610E+00
+3 0.5442492580E+00 0.7443082909E+00
P 1
- 1 0.1687144 1.0000000
+1 0.1687144782E+00 0.1000000000E+01
NITROGEN
S 6
- 1 4173.5110000 0.0018348
- 2 627.4579000 0.0139950
- 3 142.9021000 0.0685870
- 4 40.2343300 0.2322410
- 5 12.8202100 0.4690700
- 6 4.3904370 0.3604550
+1 0.4173511460E+04 0.1834772160E-02
+2 0.6274579110E+03 0.1399462700E-01
+3 0.1429020930E+03 0.6858655181E-01
+4 0.4023432930E+02 0.2322408730E+00
+5 0.1282021290E+02 0.4690699481E+00
+6 0.4390437010E+01 0.3604551991E+00
S 3
- 1 11.6263580 -0.1149610
- 2 2.7162800 -0.1691180
- 3 0.7722180 1.1458520
-P 3
- 1 11.6263580 0.0675800
- 2 2.7162800 0.3239070
- 3 0.7722180 0.7408950
+1 0.1162636186E+02 -0.1149611817E+00
+2 0.2716279807E+01 -0.1691174786E+00
+3 0.7722183966E+00 0.1145851947E+01
S 1
- 1 0.2120313 1.0000000
+1 0.2120314975E+00 0.1000000000E+01
+P 3
+1 0.1162636186E+02 0.6757974388E-01
+2 0.2716279807E+01 0.3239072959E+00
+3 0.7722183966E+00 0.7408951398E+00
P 1
- 1 0.2120313 1.0000000
+1 0.2120314975E+00 0.1000000000E+01
OXYGEN
S 6
- 1 5484.6717000 0.0018311
- 2 825.2349500 0.0139501
- 3 188.0469600 0.0684451
- 4 52.9645000 0.2327143
- 5 16.8975700 0.4701930
- 6 5.7996353 0.3585209
+1 0.5484671660E+04 0.1831074430E-02
+2 0.8252349460E+03 0.1395017220E-01
+3 0.1880469580E+03 0.6844507810E-01
+4 0.5296450000E+02 0.2327143360E+00
+5 0.1689757040E+02 0.4701928980E+00
+6 0.5799635340E+01 0.3585208530E+00
S 3
- 1 15.5396160 -0.1107775
- 2 3.5999336 -0.1480263
- 3 1.0137618 1.1307670
-P 3
- 1 15.5396160 0.0708743
- 2 3.5999336 0.3397528
- 3 1.0137618 0.7271586
+1 0.1553961625E+02 -0.1107775495E+00
+2 0.3599933586E+01 -0.1480262627E+00
+3 0.1013761750E+01 0.1130767015E+01
S 1
- 1 0.2700058 1.0000000
+1 0.2700058226E+00 0.1000000000E+01
+P 3
+1 0.1553961625E+02 0.7087426823E-01
+2 0.3599933586E+01 0.3397528391E+00
+3 0.1013761750E+01 0.7271585773E+00
P 1
- 1 0.2700058 1.0000000
+1 0.2700058226E+00 0.1000000000E+01
FLUORINE
S 6
- 1 7001.7130900 0.0018196169
- 2 1051.3660900 0.0139160796
- 3 239.2856900 0.0684053245
- 4 67.3974453 0.233185760
- 5 21.5199573 0.471267439
- 6 7.40310130 0.356618546
+1 0.7001713090E+04 0.1819616901E-02
+2 0.1051366090E+04 0.1391607961E-01
+3 0.2392856900E+03 0.6840532453E-01
+4 0.6739744530E+02 0.2331857601E+00
+5 0.2151995730E+02 0.4712674392E+00
+6 0.7403101300E+01 0.3566185462E+00
S 3
- 1 20.8479528 -0.1085070
- 2 4.8083083 -0.1464517
- 3 1.3440699 1.1286886
-P 3
- 1 20.8479528 0.0716287
- 2 4.8083083 0.3459121
- 3 1.3440699 0.7224700
+1 0.2084795280E+02 -0.1085069751E+00
+2 0.4808308340E+01 -0.1464516581E+00
+3 0.1344069860E+01 0.1128688581E+01
S 1
- 1 0.3581514 1.0000000
+1 0.3581513930E+00 0.1000000000E+01
+P 3
+1 0.2084795280E+02 0.7162872424E-01
+2 0.4808308340E+01 0.3459121027E+00
+3 0.1344069860E+01 0.7224699564E+00
P 1
- 1 0.3581514 1.0000000
+1 0.3581513930E+00 0.1000000000E+01
NEON
S 6
- 1 8425.8515300 0.0018843481
- 2 1268.5194000 0.0143368994
- 3 289.6214140 0.0701096233
- 4 81.8590040 0.2373732660
- 5 26.2515079 0.4730071260
- 6 9.09472051 0.3484012410
+1 0.8425851530E+04 0.1884348050E-02
+2 0.1268519400E+04 0.1433689940E-01
+3 0.2896214140E+03 0.7010962331E-01
+4 0.8185900400E+02 0.2373732660E+00
+5 0.2625150790E+02 0.4730071261E+00
+6 0.9094720510E+01 0.3484012410E+00
S 3
- 1 26.5321310 -0.1071183
- 2 6.1017550 -0.1461638
- 3 1.6962715 1.1277735
-P 3
- 1 26.5321310 0.0719096
- 2 6.1017550 0.3495134
- 3 1.6962715 0.7199405
+1 0.2653213100E+02 -0.1071182872E+00
+2 0.6101755010E+01 -0.1461638213E+00
+3 0.1696271530E+01 0.1127773503E+01
S 1
- 1 0.4458187 1.0000000
+1 0.4458187000E+00 0.1000000000E+01
+P 3
+1 0.2653213100E+02 0.7190958851E-01
+2 0.6101755010E+01 0.3495133720E+00
+3 0.1696271530E+01 0.7199405121E+00
P 1
- 1 0.4458187 1.0000000
+1 0.4458187000E+00 0.1000000000E+01
SODIUM
S 6
- 1 9993.2000000 0.0019377
- 2 1499.8900000 0.0148070
- 3 341.9510000 0.0727060
- 4 94.6797000 0.2526290
- 5 29.7345000 0.4932420
- 6 10.0063000 0.3131690
+1 0.9993200000E+04 0.1937659277E-02
+2 0.1499890000E+04 0.1480699448E-01
+3 0.3419510000E+03 0.7270547288E-01
+4 0.9467960000E+02 0.2526289058E+00
+5 0.2973450000E+02 0.4932418160E+00
+6 0.1000630000E+02 0.3131688832E+00
S 6
- 1 150.9630000 -0.0035421
- 2 35.5878000 -0.0439590
- 3 11.1683000 -0.1097521
- 4 3.9020100 0.1873980
- 5 1.3817700 0.6466990
- 6 0.4663820 0.3060580
-P 6
- 1 150.9630000 0.0050017
- 2 35.5878000 0.0355110
- 3 11.1683000 0.1428250
- 4 3.9020100 0.3386200
- 5 1.3817700 0.4515790
- 6 0.4663820 0.2732710
+1 0.1509630000E+03 -0.3542083504E-02
+2 0.3558780000E+02 -0.4395884348E-01
+3 0.1116830000E+02 -0.1097521086E+00
+4 0.3902010000E+01 0.1873981854E+00
+5 0.1381770000E+01 0.6466996397E+00
+6 0.4663820000E+00 0.3060583027E+00
S 3
- 1 0.4979660 -0.2485030
- 2 0.0843530 -0.1317040
- 3 0.0666350 1.2335200
-P 3
- 1 0.4979660 -0.0230230
- 2 0.0843530 0.9503590
- 3 0.0666350 0.0598580
+1 0.4979660000E+00 -0.2485031593E+00
+2 0.8435290000E-01 -0.1317040844E+00
+3 0.6663500000E-01 0.1233520791E+01
S 1
- 1 0.0259544 1.0000000
+1 0.2595440000E-01 0.1000000000E+01
+P 6
+1 0.1509630000E+03 0.5001659710E-02
+2 0.3558780000E+02 0.3551089794E-01
+3 0.1116830000E+02 0.1428249917E+00
+4 0.3902010000E+01 0.3386199803E+00
+5 0.1381770000E+01 0.4515789738E+00
+6 0.4663820000E+00 0.2732709841E+00
+P 3
+1 0.4979660000E+00 -0.2302250043E-01
+2 0.8435290000E-01 0.9503590176E+00
+3 0.6663500000E-01 0.5985790111E-01
P 1
- 1 0.0259544 1.0000000
+1 0.2595440000E-01 0.1000000000E+01
MAGNESIUM
S 6
- 1 11722.8000000 0.0019778
- 2 1759.9300000 0.0151140
- 3 400.8460000 0.0739110
- 4 112.8070000 0.2491910
- 5 35.9997000 0.4879280
- 6 12.1828000 0.3196620
+1 0.1172280000E+05 0.1977829317E-02
+2 0.1759930000E+04 0.1511399478E-01
+3 0.4008460000E+03 0.7391077448E-01
+4 0.1128070000E+03 0.2491909140E+00
+5 0.3599970000E+02 0.4879278316E+00
+6 0.1218280000E+02 0.3196618896E+00
S 6
- 1 189.1800000 -0.0032372
- 2 45.2119000 -0.0410080
- 3 14.3563000 -0.1126000
- 4 5.1388600 0.1486330
- 5 1.9065200 0.6164970
- 6 0.7058870 0.3648290
-P 6
- 1 189.1800000 0.0049281
- 2 45.2119000 0.0349890
- 3 14.3563000 0.1407250
- 4 5.1388600 0.3336420
- 5 1.9065200 0.4449400
- 6 0.7058870 0.2692540
+1 0.1891800000E+03 -0.3237170471E-02
+2 0.4521190000E+02 -0.4100790597E-01
+3 0.1435630000E+02 -0.1126000164E+00
+4 0.5138860000E+01 0.1486330216E+00
+5 0.1906520000E+01 0.6164970898E+00
+6 0.7058870000E+00 0.3648290531E+00
S 3
- 1 0.9293400 -0.2122900
- 2 0.2690350 -0.1079850
- 3 0.1173790 1.1758400
-P 3
- 1 0.9293400 -0.0224190
- 2 0.2690350 0.1922700
- 3 0.1173790 0.8461810
+1 0.9293400000E+00 -0.2122908985E+00
+2 0.2690350000E+00 -0.1079854570E+00
+3 0.1173790000E+00 0.1175844977E+01
S 1
- 1 0.0421061 1.0000000
+1 0.4210610000E-01 0.1000000000E+01
+P 6
+1 0.1891800000E+03 0.4928129921E-02
+2 0.4521190000E+02 0.3498879944E-01
+3 0.1435630000E+02 0.1407249977E+00
+4 0.5138860000E+01 0.3336419947E+00
+5 0.1906520000E+01 0.4449399929E+00
+6 0.7058870000E+00 0.2692539957E+00
+P 3
+1 0.9293400000E+00 -0.2241918123E-01
+2 0.2690350000E+00 0.1922708390E+00
+3 0.1173790000E+00 0.8461802916E+00
P 1
- 1 0.0421061 1.0000000
+1 0.4210610000E-01 0.1000000000E+01
ALUMINUM
S 6
- 1 13983.1000000 0.00194267
- 2 2098.7500000 0.0148599
- 3 477.7050000 0.0728494
- 4 134.3600000 0.2468300
- 5 42.8709000 0.4872580
- 6 14.5189000 0.3234960
+1 0.1398310000E+05 0.1942669947E-02
+2 0.2098750000E+04 0.1485989959E-01
+3 0.4777050000E+03 0.7284939800E-01
+4 0.1343600000E+03 0.2468299932E+00
+5 0.4287090000E+02 0.4872579866E+00
+6 0.1451890000E+02 0.3234959911E+00
S 6
- 1 239.6680000 -0.0029262
- 2 57.4419000 -0.0374080
- 3 18.2859000 -0.1144870
- 4 6.5991400 0.1156350
- 5 2.4904900 0.6125950
- 6 0.9445400 0.3937990
-P 6
- 1 239.6680000 0.0046029
- 2 57.4419000 0.0331990
- 3 18.2859000 0.1362820
- 4 6.5991400 0.3304760
- 5 2.4904900 0.4491460
- 6 0.9445400 0.2657040
+1 0.2396680000E+03 -0.2926190028E-02
+2 0.5744190000E+02 -0.3740830036E-01
+3 0.1828590000E+02 -0.1144870011E+00
+4 0.6599140000E+01 0.1156350011E+00
+5 0.2490490000E+01 0.6125950058E+00
+6 0.9445450000E+00 0.3937990037E+00
S 3
- 1 1.2779000 -0.2276060
- 2 0.3975900 0.0014458
- 3 0.1600950 1.0927900
-P 3
- 1 1.2779000 -0.0175130
- 2 0.3975900 0.2445330
- 3 0.1600950 0.8049340
+1 0.1277900000E+01 -0.2276069245E+00
+2 0.3975900000E+00 0.1445835873E-02
+3 0.1600950000E+00 0.1092794439E+01
S 1
- 1 0.0556577 1.0000000
+1 0.5565770000E-01 0.1000000000E+01
+P 6
+1 0.2396680000E+03 0.4602845582E-02
+2 0.5744190000E+02 0.3319896813E-01
+3 0.1828590000E+02 0.1362818692E+00
+4 0.6599140000E+01 0.3304756828E+00
+5 0.2490490000E+01 0.4491455689E+00
+6 0.9445450000E+00 0.2657037450E+00
+P 3
+1 0.1277900000E+01 -0.1751260189E-01
+2 0.3975900000E+00 0.2445330264E+00
+3 0.1600950000E+00 0.8049340867E+00
P 1
- 1 0.0556577 1.0000000
+1 0.5565770000E-01 0.1000000000E+01
SILICON
S 6
- 1 16115.9000000 0.00195948
- 2 2425.5800000 0.01492880
- 3 553.8670000 0.07284780
- 4 156.3400000 0.24613000
- 5 50.0683000 0.48591400
- 6 17.0178000 0.32500200
+1 0.1611590000E+05 0.1959480216E-02
+2 0.2425580000E+04 0.1492880164E-01
+3 0.5538670000E+03 0.7284780801E-01
+4 0.1563400000E+03 0.2461300271E+00
+5 0.5006830000E+02 0.4859140535E+00
+6 0.1701780000E+02 0.3250020358E+00
S 6
- 1 292.7180000 -0.0027809
- 2 69.8731000 -0.0357146
- 3 22.3363000 -0.1149850
- 4 8.1503900 0.0935634
- 5 3.1345800 0.6030170
- 6 1.2254300 0.4189590
-P 6
- 1 292.7180000 0.0044383
- 2 69.8731000 0.0326679
- 3 22.3363000 0.1347210
- 4 8.1503900 0.3286780
- 5 3.1345800 0.4496400
- 6 1.2254300 0.2613720
+1 0.2927180000E+03 -0.2780941415E-02
+2 0.6987310000E+02 -0.3571461817E-01
+3 0.2233630000E+02 -0.1149850585E+00
+4 0.8150390000E+01 0.9356344760E-01
+5 0.3134580000E+01 0.6030173068E+00
+6 0.1225430000E+01 0.4189592131E+00
S 3
- 1 1.7273800 -0.2446300
- 2 0.5729220 0.0043157
- 3 0.2221920 1.0981800
-P 3
- 1 1.7273800 -0.0177951
- 2 0.5729220 0.2535390
- 3 0.2221920 0.8006690
+1 0.1727380000E+01 -0.2446310042E+00
+2 0.5729220000E+00 0.4315737717E-02
+3 0.2221920000E+00 0.1098184508E+01
S 1
- 1 0.0778369 1.0000000
+1 0.7783690000E-01 0.1000000000E+01
+P 6
+1 0.2927180000E+03 0.4438264521E-02
+2 0.6987310000E+02 0.3266793328E-01
+3 0.2233630000E+02 0.1347211372E+00
+4 0.8150390000E+01 0.3286783348E+00
+5 0.3134580000E+01 0.4496404580E+00
+6 0.1225430000E+01 0.2613722662E+00
+P 3
+1 0.1727380000E+01 -0.1779510605E-01
+2 0.5729220000E+00 0.2535390863E+00
+3 0.2221920000E+00 0.8006692724E+00
P 1
- 1 0.0778369 1.0000000
+1 0.7783690000E-01 0.1000000000E+01
PHOSPHORUS
S 6
- 1 19413.3000000 0.0018516
- 2 2909.4200000 0.0142062
- 3 661.3640000 0.0699995
- 4 185.7590000 0.2400790
- 5 59.1943000 0.4847620
- 6 20.0310000 0.3352000
+1 0.1941330000E+05 0.1851598923E-02
+2 0.2909420000E+04 0.1420619174E-01
+3 0.6613640000E+03 0.6999945928E-01
+4 0.1857590000E+03 0.2400788603E+00
+5 0.5919430000E+02 0.4847617180E+00
+6 0.2003100000E+02 0.3351998050E+00
S 6
- 1 339.4780000 -0.0027822
- 2 81.0101000 -0.0360499
- 3 25.8780000 -0.1166310
- 4 9.4522100 0.0968328
- 5 3.6656600 0.6144180
- 6 1.4674600 0.4037980
-P 6
- 1 339.4780000 0.0045646
- 2 81.0101000 0.0336936
- 3 25.8780000 0.1397550
- 4 9.4522100 0.3393620
- 5 3.6656600 0.4509210
- 6 1.4674600 0.2385860
+1 0.3394780000E+03 -0.2782170105E-02
+2 0.8101010000E+02 -0.3604990135E-01
+3 0.2587800000E+02 -0.1166310044E+00
+4 0.9452210000E+01 0.9683280364E-01
+5 0.3665660000E+01 0.6144180231E+00
+6 0.1467460000E+01 0.4037980152E+00
S 3
- 1 2.1562300 -0.2529230
- 2 0.7489970 0.0328517
- 3 0.2831450 1.0812500
-P 3
- 1 2.1562300 -0.0177653
- 2 0.7489970 0.2740580
- 3 0.2831450 0.7854210
+1 0.2156230000E+01 -0.2529241139E+00
+2 0.7489970000E+00 0.3285184468E-01
+3 0.2831450000E+00 0.1081254762E+01
S 1
- 1 0.0998317 1.0000000
+1 0.9983170000E-01 0.1000000000E+01
+P 6
+1 0.3394780000E+03 0.4564616191E-02
+2 0.8101010000E+02 0.3369357188E-01
+3 0.2587800000E+02 0.1397548834E+00
+4 0.9452210000E+01 0.3393617168E+00
+5 0.3665660000E+01 0.4509206237E+00
+6 0.1467460000E+01 0.2385858009E+00
+P 3
+1 0.2156230000E+01 -0.1776531273E-01
+2 0.7489970000E+00 0.2740581964E+00
+3 0.2831450000E+00 0.7854215630E+00
P 1
- 1 0.0998317 1.0000000
+1 0.9983170000E-01 0.1000000000E+01
SULFUR
S 6
- 1 21917.1000000 0.0018690
- 2 3301.4900000 0.0142300
- 3 754.1460000 0.0696960
- 4 212.7110000 0.2384870
- 5 67.9896000 0.4833070
- 6 23.0515000 0.3380740
+1 0.2191710000E+05 0.1869240849E-02
+2 0.3301490000E+04 0.1423030646E-01
+3 0.7541460000E+03 0.6969623166E-01
+4 0.2127110000E+03 0.2384871083E+00
+5 0.6798960000E+02 0.4833072195E+00
+6 0.2305150000E+02 0.3380741536E+00
S 6
- 1 423.7350000 -0.0023767
- 2 100.7100000 -0.0316930
- 3 32.1599000 -0.1133170
- 4 11.8079000 0.0560900
- 5 4.6311000 0.5922550
- 6 1.8702500 0.4550060
-P 6
- 1 423.7350000 0.0040610
- 2 100.7100000 0.0306810
- 3 32.1599000 0.1304520
- 4 11.8079000 0.3272050
- 5 4.6311000 0.4528510
- 6 1.8702500 0.2560420
+1 0.4237350000E+03 -0.2376770499E-02
+2 0.1007100000E+03 -0.3169300665E-01
+3 0.3215990000E+02 -0.1133170238E+00
+4 0.1180790000E+02 0.5609001177E-01
+5 0.4631100000E+01 0.5922551243E+00
+6 0.1870250000E+01 0.4550060955E+00
S 3
- 1 2.6158400 -0.2503740
- 2 0.9221670 0.0669570
- 3 0.3412870 1.0545100
-P 3
- 1 2.6158400 -0.0145110
- 2 0.9221670 0.3102630
- 3 0.3412870 0.7544830
+1 0.2615840000E+01 -0.2503731142E+00
+2 0.9221670000E+00 0.6695676310E-01
+3 0.3412870000E+00 0.1054506269E+01
S 1
- 1 0.1171670 1.0000000
+1 0.1171670000E+00 0.1000000000E+01
+P 6
+1 0.4237350000E+03 0.4061009982E-02
+2 0.1007100000E+03 0.3068129986E-01
+3 0.3215990000E+02 0.1304519994E+00
+4 0.1180790000E+02 0.3272049985E+00
+5 0.4631100000E+01 0.4528509980E+00
+6 0.1870250000E+01 0.2560419989E+00
+P 3
+1 0.2615840000E+01 -0.1451048955E-01
+2 0.9221670000E+00 0.3102627765E+00
+3 0.3412870000E+00 0.7544824565E+00
P 1
- 1 0.1171670 1.0000000
+1 0.1171670000E+00 0.1000000000E+01
CHLORINE
S 6
- 1 25180.1000000 0.0018330
- 2 3780.3500000 0.0140340
- 3 860.4740000 0.0690970
- 4 242.1450000 0.2374520
- 5 77.3349000 0.4830340
- 6 26.2470000 0.3398560
+1 0.2518010000E+05 0.1832959848E-02
+2 0.3780350000E+04 0.1403419883E-01
+3 0.8604740000E+03 0.6909739426E-01
+4 0.2421450000E+03 0.2374519803E+00
+5 0.7733490000E+02 0.4830339599E+00
+6 0.2624700000E+02 0.3398559718E+00
S 6
- 1 491.7650000 -0.0022974
- 2 116.9840000 -0.0307140
- 3 37.4153000 -0.1125280
- 4 13.7834000 0.0450160
- 5 5.4521500 0.5893530
- 6 2.2258800 0.4652060
-P 6
- 1 491.7650000 0.0039894
- 2 116.9840000 0.0303180
- 3 37.4153000 0.1298800
- 4 13.7834000 0.3279510
- 5 5.4521500 0.4535270
- 6 2.2258800 0.2521540
+1 0.4917650000E+03 -0.2297391417E-02
+2 0.1169840000E+03 -0.3071371894E-01
+3 0.3741530000E+02 -0.1125280694E+00
+4 0.1378340000E+02 0.4501632776E-01
+5 0.5452150000E+01 0.5893533634E+00
+6 0.2225880000E+01 0.4652062868E+00
S 3
- 1 3.1864900 -0.2518300
- 2 1.1442700 0.0615890
- 3 0.4203770 1.0601800
-P 3
- 1 3.1864900 -0.0142990
- 2 1.1442700 0.3235720
- 3 0.4203770 0.7435070
+1 0.3186490000E+01 -0.2518280280E+00
+2 0.1144270000E+01 0.6158925141E-01
+3 0.4203770000E+00 0.1060184328E+01
S 1
- 1 0.1426570 1.0000000
+1 0.1426570000E+00 0.1000000000E+01
+P 6
+1 0.4917650000E+03 0.3989400879E-02
+2 0.1169840000E+03 0.3031770668E-01
+3 0.3741530000E+02 0.1298800286E+00
+4 0.1378340000E+02 0.3279510723E+00
+5 0.5452150000E+01 0.4535271000E+00
+6 0.2225880000E+01 0.2521540556E+00
+P 3
+1 0.3186490000E+01 -0.1429931472E-01
+2 0.1144270000E+01 0.3235723331E+00
+3 0.4203770000E+00 0.7435077653E+00
P 1
- 1 0.1426570 1.0000000
+1 0.1426570000E+00 0.1000000000E+01
ARGON
S 6
- 1 28348.3000000 0.00182526
- 2 4257.6200000 0.01396860
- 3 969.8570000 0.06870730
- 4 273.2630000 0.23620400
- 5 87.3695000 0.48221400
- 6 29.6867000 0.34204300
+1 0.2834830000E+05 0.1825260192E-02
+2 0.4257620000E+04 0.1396860147E-01
+3 0.9698570000E+03 0.6870730723E-01
+4 0.2732630000E+03 0.2362040249E+00
+5 0.8736950000E+02 0.4822140508E+00
+6 0.2968670000E+02 0.3420430360E+00
S 6
- 1 575.8910000 -0.0021597
- 2 136.8160000 -0.0290775
- 3 43.8098000 -0.1108270
- 4 16.2094000 0.0276999
- 5 6.4608400 0.5776130
- 6 2.6511400 0.4886880
-P 6
- 1 575.8910000 0.0038066
- 2 136.8160000 0.0292305
- 3 43.8098000 0.1264670
- 4 16.2094000 0.3235100
- 5 6.4608400 0.4548960
- 6 2.6511400 0.2566300
+1 0.5758910000E+03 -0.2159720895E-02
+2 0.1368160000E+03 -0.2907751206E-01
+3 0.4380980000E+02 -0.1108270460E+00
+4 0.1620940000E+02 0.2769991148E-01
+5 0.6460840000E+01 0.5776132395E+00
+6 0.2651140000E+01 0.4886882026E+00
S 3
- 1 3.8602800 -0.2555920
- 2 1.4137300 0.0378066
- 3 0.5166460 1.0805600
-P 3
- 1 3.8602800 -0.0159197
- 2 1.4137300 0.3246460
- 3 0.5166460 0.7439900
+1 0.3860280000E+01 -0.2555929604E+00
+2 0.1413730000E+01 0.3780674206E-01
+3 0.5166460000E+00 0.1080564060E+01
S 1
- 1 0.1738880 1.0000000
+1 0.1738880000E+00 0.1000000000E+01
+P 6
+1 0.5758910000E+03 0.3806649842E-02
+2 0.1368160000E+03 0.2923049879E-01
+3 0.4380980000E+02 0.1264669948E+00
+4 0.1620940000E+02 0.3235099866E+00
+5 0.6460840000E+01 0.4548959811E+00
+6 0.2651140000E+01 0.2566299894E+00
+P 3
+1 0.3860280000E+01 -0.1591969040E-01
+2 0.1413730000E+01 0.3246458042E+00
+3 0.5166460000E+00 0.7439895512E+00
P 1
- 1 0.1738880 1.0000000
+1 0.1738880000E+00 0.1000000000E+01
POTASSIUM
S 6
- 1 31594.4200000 1.828010E-03
- 2 4744.3300000 1.399403E-02
- 3 1080.4190000 6.887129E-02
- 4 304.2338000 2.369760E-01
- 5 97.2458600 4.829040E-01
- 6 33.0249500 3.404795E-01
+1 0.3159442000E+05 0.1828009922E-02
+2 0.4744330000E+04 0.1399402940E-01
+3 0.1080419000E+04 0.6887128707E-01
+4 0.3042338000E+03 0.2369759899E+00
+5 0.9724586000E+02 0.4829039794E+00
+6 0.3302495000E+02 0.3404794855E+00
S 6
- 1 622.7625000 -0.0025030
- 2 147.8839000 -0.0331555
- 3 47.3273500 -0.1226387
- 4 17.5149500 0.0535364
- 5 6.9227220 0.6193860
- 6 2.7682770 0.4345878
-P 6
- 1 622.7625000 0.0040946
- 2 147.8839000 0.0314520
- 3 47.3273500 0.1351558
- 4 17.5149500 0.3390500
- 5 6.9227220 0.4629455
- 6 2.7682770 0.2242638
+1 0.6227625000E+03 -0.2502975932E-02
+2 0.1478839000E+03 -0.3315549910E-01
+3 0.4732735000E+02 -0.1226386967E+00
+4 0.1751495000E+02 0.5353642855E-01
+5 0.6922722000E+01 0.6193859832E+00
+6 0.2768277000E+01 0.4345877882E+00
S 6
- 1 11.8480200 0.0127769
- 2 4.0792110 0.2098767
- 3 1.7634810 -0.0030953
- 4 0.7889270 -0.5593884
- 5 0.3503870 -0.5134760
- 6 0.1463440 -0.0659803
-P 6
- 1 11.8480200 -0.0122138
- 2 4.0792110 -0.0069005
- 3 1.7634810 0.2007466
- 4 0.7889270 0.4281332
- 5 0.3503870 0.3970156
- 6 0.1463440 0.1104718
+1 0.1184802000E+02 0.1277689027E-01
+2 0.4079211000E+01 0.2098767044E+00
+3 0.1763481000E+01 -0.3095274065E-02
+4 0.7889270000E+00 -0.5593884117E+00
+5 0.3503870000E+00 -0.5134760107E+00
+6 0.1463440000E+00 -0.6598035138E-01
S 3
- 1 0.7168010 -0.0523777
- 2 0.2337410 -0.2798503
- 3 0.0386750 1.1415470
-P 3
- 1 0.7168010 0.0316430
- 2 0.2337410 -0.0404616
- 3 0.0386750 1.0120290
+1 0.7168010000E+00 -0.5237766157E-01
+2 0.2337410000E+00 -0.2798499878E+00
+3 0.3867500000E-01 0.1141545727E+01
S 1
- 1 0.0165210 1.0000000
+1 0.1652100000E-01 0.1000000000E+01
+P 6
+1 0.6227625000E+03 0.4094636754E-02
+2 0.1478839000E+03 0.3145198811E-01
+3 0.4732735000E+02 0.1351557919E+00
+4 0.1751495000E+02 0.3390499796E+00
+5 0.6922722000E+01 0.4629454722E+00
+6 0.2768277000E+01 0.2242637865E+00
+P 6
+1 0.1184802000E+02 -0.1221377161E-01
+2 0.4079211000E+01 -0.6900537911E-02
+3 0.1763481000E+01 0.2007466265E+00
+4 0.7889270000E+00 0.4281332565E+00
+5 0.3503870000E+00 0.3970156524E+00
+6 0.1463440000E+00 0.1104718146E+00
+P 3
+1 0.7168010000E+00 0.3164300053E-01
+2 0.2337410000E+00 -0.4046160068E-01
+3 0.3867500000E-01 0.1012029017E+01
P 1
- 1 0.0165210 1.0000000
+1 0.1652100000E-01 0.1000000000E+01
+D 3
+1 0.9029078000E+01 0.8747672000E-01
+2 0.2285045000E+01 0.3795635000E+00
+3 0.6638920000E+00 0.7180393000E+00
+D 1
+1 0.1793890000E+00 1.0000000
CALCIUM
S 6
- 1 35264.8600000 1.813501E-03
- 2 5295.5030000 1.388493E-02
- 3 1206.0200000 6.836162E-02
- 4 339.6839000 2.356188E-01
- 5 108.6264000 4.820639E-01
- 6 36.9210300 3.429819E-01
+1 0.3526486000E+05 0.1813501124E-02
+2 0.5295503000E+04 0.1388493095E-01
+3 0.1206020000E+04 0.6836162469E-01
+4 0.3396839000E+03 0.2356188162E+00
+5 0.1086264000E+03 0.4820639331E+00
+6 0.3692103000E+02 0.3429819235E+00
S 6
- 1 706.3096000 0.0024482
- 2 167.8187000 0.0324150
- 3 53.8255800 0.1226219
- 4 20.0163800 -0.0431696
- 5 7.9702790 -0.6126995
- 6 3.2120590 -0.4487540
-P 6
- 1 706.3096000 0.0040204
- 2 167.8187000 0.0310060
- 3 53.8255800 0.1337279
- 4 20.0163800 0.3367983
- 5 7.9702790 0.4631281
- 6 3.2120590 0.2257532
+1 0.7063096000E+03 0.2448225082E-02
+2 0.1678187000E+03 0.3241504109E-01
+3 0.5382558000E+02 0.1226219041E+00
+4 0.2001638000E+02 -0.4316965145E-01
+5 0.7970279000E+01 -0.6126995206E+00
+6 0.3212059000E+01 -0.4487540151E+00
S 6
- 1 14.1951800 0.0108450
- 2 4.8808280 0.2088333
- 3 2.1603900 0.0315034
- 4 0.9878990 -0.5526518
- 5 0.4495170 -0.5437997
- 6 0.1873870 -0.0666934
-P 6
- 1 14.1951800 -0.0128962
- 2 4.8808280 -0.0102520
- 3 2.1603900 0.1959781
- 4 0.9878990 0.4357933
- 5 0.4495170 0.3996452
- 6 0.1873870 0.0971364
+1 0.1419518000E+02 0.1084500055E-01
+2 0.4880828000E+01 0.2088333107E+00
+3 0.2160390000E+01 0.3150338161E-01
+4 0.9878990000E+00 -0.5526518282E+00
+5 0.4495170000E+00 -0.5437997277E+00
+6 0.1873870000E+00 -0.6669342340E-01
S 3
- 1 1.0322710 -0.0443972
- 2 0.3811710 -0.3284563
- 3 0.0651310 1.1630100
-P 3
- 1 1.0322710 -0.4298621
- 2 0.3811710 0.0069358
- 3 0.0651310 0.9705933
+1 0.1032271000E+01 -0.4439718086E-01
+2 0.3811710000E+00 -0.3284561584E+00
+3 0.6513100000E-01 0.1163009499E+01
S 1
- 1 0.0260100 1.0000000
+1 0.2601000000E-01 0.1000000000E+01
+P 6
+1 0.7063096000E+03 0.4020370978E-02
+2 0.1678187000E+03 0.3100600983E-01
+3 0.5382558000E+02 0.1337278993E+00
+4 0.2001638000E+02 0.3367982982E+00
+5 0.7970279000E+01 0.4631280975E+00
+6 0.3212059000E+01 0.2257531988E+00
+P 6
+1 0.1419518000E+02 -0.1289621138E-01
+2 0.4880828000E+01 -0.1025198110E-01
+3 0.2160390000E+01 0.1959781209E+00
+4 0.9878990000E+00 0.4357933466E+00
+5 0.4495170000E+00 0.3996452427E+00
+6 0.1873870000E+00 0.9713637038E-01
+P 3
+1 0.1032271000E+01 -0.4298620974E+00
+2 0.3811710000E+00 0.6935828957E-02
+3 0.6513100000E-01 0.9705932940E+00
P 1
- 1 0.0260100 1.0000000
+1 0.2601000000E-01 0.1000000000E+01
+D 3
+1 0.1011067000E+02 0.8747672000E-01
+2 0.2558769000E+01 0.3795635000E+00
+3 0.7434200000E+00 0.7180393000E+00
+D 1
+1 0.2008780000E+00 1.0000000
SCANDIUM
S 6
- 1 39088.9800000 1.803263E-03
- 2 5869.7920000 1.380769E-02
- 3 1336.9100000 6.800396E-02
- 4 376.6031000 2.347099E-01
- 5 120.4679000 4.815690E-01
- 6 40.9803200 3.445652E-01
+1 0.3908898000E+05 0.1803262955E-02
+2 0.5869792000E+04 0.1380768965E-01
+3 0.1336910000E+04 0.6800395829E-01
+4 0.3766031000E+03 0.2347098941E+00
+5 0.1204679000E+03 0.4815689879E+00
+6 0.4098032000E+02 0.3445651913E+00
S 6
- 1 786.2852000 0.0024519
- 2 186.8870000 0.0325958
- 3 60.0093500 0.1238242
- 4 22.2588300 -0.0435989
- 5 8.8851490 -0.6177181
- 6 3.6092110 -0.4432823
-P 6
- 1 786.2852000 0.0040395
- 2 186.8870000 0.0312257
- 3 60.0093500 0.1349833
- 4 22.2588300 0.3424793
- 5 8.8851490 0.4623113
- 6 3.6092110 0.2177524
+1 0.7862852000E+03 0.2451863032E-02
+2 0.1868870000E+03 0.3259579042E-01
+3 0.6000935000E+02 0.1238242016E+00
+4 0.2225883000E+02 -0.4359890057E-01
+5 0.8885149000E+01 -0.6177181080E+00
+6 0.3609211000E+01 -0.4432823058E+00
S 6
- 1 29.8435500 -0.0025863
- 2 9.5423830 0.0718842
- 3 4.0567900 0.2503260
- 4 1.7047030 -0.2991003
- 5 0.7062340 -0.7446818
- 6 0.2795360 -0.1799776
-P 6
- 1 29.8435500 -0.0060967
- 2 9.5423830 -0.0262888
- 3 4.0567900 0.0509100
- 4 1.7047030 0.3798097
- 5 0.7062340 0.5170883
- 6 0.2795360 0.1829772
+1 0.2984355000E+02 -0.2586302031E-02
+2 0.9542383000E+01 0.7188424085E-01
+3 0.4056790000E+01 0.2503260030E+00
+4 0.1704703000E+01 -0.2991003035E+00
+5 0.7062340000E+00 -0.7446818088E+00
+6 0.2795360000E+00 -0.1799776021E+00
S 3
- 1 1.0656090 0.0648298
- 2 0.4259330 0.3253756
- 3 0.0763200 -1.1708060
-P 3
- 1 1.0656090 -0.2938440
- 2 0.4259330 0.0923532
- 3 0.0763200 0.9847930
+1 0.1065609000E+01 0.6482978223E-01
+2 0.4259330000E+00 0.3253756112E+00
+3 0.7632000000E-01 -0.1170806040E+01
S 1
- 1 0.0295940 1.0000000
+1 0.2959400000E-01 0.1000000000E+01
+P 6
+1 0.7862852000E+03 0.4039529691E-02
+2 0.1868870000E+03 0.3122569761E-01
+3 0.6000935000E+02 0.1349832897E+00
+4 0.2225883000E+02 0.3424792738E+00
+5 0.8885149000E+01 0.4623112646E+00
+6 0.3609211000E+01 0.2177523833E+00
+P 6
+1 0.2984355000E+02 -0.6096652719E-02
+2 0.9542383000E+01 -0.2628884310E-01
+3 0.4056790000E+01 0.5091001601E-01
+4 0.1704703000E+01 0.3798097448E+00
+5 0.7062340000E+00 0.5170883610E+00
+6 0.2795360000E+00 0.1829772216E+00
+P 3
+1 0.1065609000E+01 -0.2938439989E+00
+2 0.4259330000E+00 0.9235322967E-01
+3 0.7632000000E-01 0.9847929965E+00
P 1
- 1 0.0295940 1.0000000
+1 0.2959400000E-01 0.1000000000E+01
D 3
- 1 11.1470100 8.747672E-02
- 2 2.8210430 3.795635E-01
- 3 0.8196200 7.180393E-01
+1 0.1114701000E+02 0.8747672298E-01
+2 0.2821043000E+01 0.3795635129E+00
+3 0.8196200000E+00 0.7180393244E+00
D 1
- 1 0.2214680 1.0000000
+1 0.2214680000E+00 1.0000000
TITANIUM
S 6
- 1 43152.9500000 1.791872E-03
- 2 6479.5710000 1.372392E-02
- 3 1475.6750000 6.762830E-02
- 4 415.6991000 2.337642E-01
- 5 133.0006000 4.810696E-01
- 6 45.2722200 3.462280E-01
+1 0.4315295000E+05 0.1791871976E-02
+2 0.6479571000E+04 0.1372391982E-01
+3 0.1475675000E+04 0.6762829911E-01
+4 0.4156991000E+03 0.2337641969E+00
+5 0.1330006000E+03 0.4810695937E+00
+6 0.4527222000E+02 0.3462279954E+00
S 6
- 1 874.6826000 0.0024310
- 2 207.9785000 0.0323303
- 3 66.8791800 0.1242520
- 4 24.8734700 -0.0390390
- 5 9.9684410 -0.6171789
- 6 4.0638260 -0.4473097
-P 6
- 1 874.6826000 0.0040177
- 2 207.9785000 0.0311397
- 3 66.8791800 0.1349077
- 4 24.8734700 0.3431672
- 5 9.9684410 0.4625760
- 6 4.0638260 0.2154603
+1 0.8746826000E+03 0.2431008053E-02
+2 0.2079785000E+03 0.3233027071E-01
+3 0.6687918000E+02 0.1242520027E+00
+4 0.2487347000E+02 -0.3903905085E-01
+5 0.9968441000E+01 -0.6171789135E+00
+6 0.4063826000E+01 -0.4473097098E+00
S 6
- 1 33.6436300 -0.0029404
- 2 10.8756500 0.0716310
- 3 4.6282250 0.2528915
- 4 1.9501260 -0.2966401
- 5 0.8094520 -0.7432215
- 6 0.3204740 -0.1853520
-P 6
- 1 33.6436300 -0.0063116
- 2 10.8756500 -0.0269764
- 3 4.6282250 0.0531685
- 4 1.9501260 0.3845549
- 5 0.8094520 0.5127662
- 6 0.3204740 0.1811135
+1 0.3364363000E+02 -0.2940357957E-02
+2 0.1087565000E+02 0.7163102894E-01
+3 0.4628225000E+01 0.2528914963E+00
+4 0.1950126000E+01 -0.2966400956E+00
+5 0.8094520000E+00 -0.7432214890E+00
+6 0.3204740000E+00 -0.1853519973E+00
S 3
- 1 1.2241480 0.0635147
- 2 0.4842630 0.3151404
- 3 0.0840960 -1.1625950
-P 3
- 1 1.2241480 -0.2112070
- 2 0.4842630 0.0777200
- 3 0.0840960 0.9898214
+1 0.1224148000E+01 0.6351460717E-01
+2 0.4842630000E+00 0.3151401875E+00
+3 0.8409600000E-01 -0.1162594216E+01
S 1
- 1 0.0320360 1.0000000
+1 0.3203600000E-01 0.1000000000E+01
+P 6
+1 0.8746826000E+03 0.4017679296E-02
+2 0.2079785000E+03 0.3113966230E-01
+3 0.6687918000E+02 0.1349077100E+00
+4 0.2487347000E+02 0.3431672253E+00
+5 0.9968441000E+01 0.4625760341E+00
+6 0.4063826000E+01 0.2154603159E+00
+P 6
+1 0.3364363000E+02 -0.6311620001E-02
+2 0.1087565000E+02 -0.2697638000E-01
+3 0.4628225000E+01 0.5316847001E-01
+4 0.1950126000E+01 0.3845549000E+00
+5 0.8094520000E+00 0.5127662001E+00
+6 0.3204740000E+00 0.1811135000E+00
+P 3
+1 0.1224148000E+01 -0.2112070099E+00
+2 0.4842630000E+00 0.7771998364E-01
+3 0.8409600000E-01 0.9898214464E+00
P 1
- 1 0.0320360 1.0000000
+1 0.3203600000E-01 0.1000000000E+01
D 3
- 1 13.6908500 8.589418E-02
- 2 3.5131540 3.784671E-01
- 3 1.0404340 7.161239E-01
+1 0.1369085000E+02 0.8589417880E-01
+2 0.3513154000E+01 0.3784670947E+00
+3 0.1040434000E+01 0.7161238900E+00
D 1
- 1 0.2869620 1.0000000
+1 0.2869620000E+00 1.0000000
VANADIUM
S 6
- 1 47354.3300000 1.784513E-03
- 2 7110.7870000 1.366754E-02
- 3 1619.5910000 6.736122E-02
- 4 456.3379000 2.330552E-01
- 5 146.0606000 4.806316E-01
- 6 49.7579100 3.474802E-01
+1 0.4735433000E+05 0.1784512997E-02
+2 0.7110787000E+04 0.1366753998E-01
+3 0.1619591000E+04 0.6736121989E-01
+4 0.4563379000E+03 0.2330551996E+00
+5 0.1460606000E+03 0.4806315992E+00
+6 0.4975791000E+02 0.3474801994E+00
S 6
- 1 968.1484000 0.0024106
- 2 230.2821000 0.0320724
- 3 74.1459100 0.1245942
- 4 27.6410700 -0.0348218
- 5 11.1147500 -0.6167374
- 6 4.5431130 -0.4509844
-P 6
- 1 968.1484000 0.0039950
- 2 230.2821000 0.0310406
- 3 74.1459100 0.1347747
- 4 27.6410700 0.3437279
- 5 11.1147500 0.4628759
- 6 4.5431130 0.2135547
+1 0.9681484000E+03 0.2410599011E-02
+2 0.2302821000E+03 0.3207243014E-01
+3 0.7414591000E+02 0.1245942006E+00
+4 0.2764107000E+02 -0.3482177015E-01
+5 0.1111475000E+02 -0.6167374027E+00
+6 0.4543113000E+01 -0.4509844020E+00
S 6
- 1 37.6405000 -0.0032332
- 2 12.2823800 0.0713074
- 3 5.2333660 0.2543820
- 4 2.2089500 -0.2933887
- 5 0.9178800 -0.7415695
- 6 0.3634120 -0.1909410
-P 6
- 1 37.6405000 -0.0064941
- 2 12.2823800 -0.0275345
- 3 5.2333660 0.0551628
- 4 2.2089500 0.3879672
- 5 0.9178800 0.5090258
- 6 0.3634120 0.1803840
+1 0.3764050000E+02 -0.3233199384E-02
+2 0.1228238000E+02 0.7130744847E-01
+3 0.5233366000E+01 0.2543820302E+00
+4 0.2208950000E+01 -0.2933887348E+00
+5 0.9178800000E+00 -0.7415695881E+00
+6 0.3634120000E+00 -0.1909410227E+00
S 3
- 1 1.3927810 0.0613970
- 2 0.5439130 0.3061130
- 3 0.0914760 -1.1548900
-P 3
- 1 1.3927810 -0.1891265
- 2 0.5439130 0.0800545
- 3 0.0914760 0.9877399
+1 0.1392781000E+01 0.6139702133E-01
+2 0.5439130000E+00 0.3061129568E+00
+3 0.9147600000E-01 -0.1154889837E+01
S 1
- 1 0.0343120 1.0000000
+1 0.3431200000E-01 0.1000000000E+01
+P 6
+1 0.9681484000E+03 0.3995005174E-02
+2 0.2302821000E+03 0.3104061135E-01
+3 0.7414591000E+02 0.1347747059E+00
+4 0.2764107000E+02 0.3437279150E+00
+5 0.1111475000E+02 0.4628759202E+00
+6 0.4543113000E+01 0.2135547093E+00
+P 6
+1 0.3764050000E+02 -0.6494056098E-02
+2 0.1228238000E+02 -0.2753453042E-01
+3 0.5233366000E+01 0.5516284083E-01
+4 0.2208950000E+01 0.3879672059E+00
+5 0.9178800000E+00 0.5090258077E+00
+6 0.3634120000E+00 0.1803840027E+00
+P 3
+1 0.1392781000E+01 -0.1891264918E+00
+2 0.5439130000E+00 0.8005452654E-01
+3 0.9147600000E-01 0.9877398574E+00
P 1
- 1 0.0343120 1.0000000
+1 0.3431200000E-01 0.1000000000E+01
D 3
- 1 16.0502500 8.599899E-02
- 2 4.1600630 3.802996E-01
- 3 1.2432650 7.127659E-01
+1 0.1605025000E+02 0.8599899166E-01
+2 0.4160063000E+01 0.3802996074E+00
+3 0.1243265000E+01 0.7127659138E+00
D 1
- 1 0.3442770 1.0000000
+1 0.3442770000E+00 1.0000000
CHROMIUM
S 6
- 1 51789.8100000 1.776182E-03
- 2 7776.8490000 1.360476E-02
- 3 1771.3850000 6.706925E-02
- 4 499.1588000 2.323104E-01
- 5 159.7982000 4.802410E-01
- 6 54.4702100 3.487653E-01
+1 0.5178981000E+05 0.1776181956E-02
+2 0.7776849000E+04 0.1360475966E-01
+3 0.1771385000E+04 0.6706924832E-01
+4 0.4991588000E+03 0.2323103942E+00
+5 0.1597982000E+03 0.4802409880E+00
+6 0.5447021000E+02 0.3487652913E+00
S 6
- 1 1064.3280000 0.0023997
- 2 253.2138000 0.0319489
- 3 81.6092400 0.1250868
- 4 30.4819300 -0.0322187
- 5 12.2943900 -0.6172284
- 6 5.0377220 -0.4525936
-P 6
- 1 1064.3280000 0.0039870
- 2 253.2138000 0.0310466
- 3 81.6092400 0.1350518
- 4 30.4819300 0.3448865
- 5 12.2943900 0.4628571
- 6 5.0377220 0.2110426
+1 0.1064328000E+04 0.2399669027E-02
+2 0.2532138000E+03 0.3194886035E-01
+3 0.8160924000E+02 0.1250868014E+00
+4 0.3048193000E+02 -0.3221866036E-01
+5 0.1229439000E+02 -0.6172284069E+00
+6 0.5037722000E+01 -0.4525936050E+00
S 6
- 1 41.5629100 -0.0034542
- 2 13.6762700 0.0721843
- 3 5.8443900 0.2544820
- 4 2.4716090 -0.2934534
- 5 1.0283080 -0.7385455
- 6 0.4072500 -0.1947157
-P 6
- 1 41.5629100 -0.0067225
- 2 13.6762700 -0.0280647
- 3 5.8443900 0.0582003
- 4 2.4716090 0.3916988
- 5 1.0283080 0.5047823
- 6 0.4072500 0.1790290
+1 0.4156291000E+02 -0.3454215978E-02
+2 0.1367627000E+02 0.7218427953E-01
+3 0.5844390000E+01 0.2544819984E+00
+4 0.2471609000E+01 -0.2934533981E+00
+5 0.1028308000E+01 -0.7385454952E+00
+6 0.4072500000E+00 -0.1947156987E+00
S 3
- 1 1.5714640 0.0589222
- 2 0.6055800 0.2976055
- 3 0.0985610 -1.1475060
-P 3
- 1 1.5714640 -0.1930100
- 2 0.6055800 0.0960562
- 3 0.0985610 0.9817609
+1 0.1571464000E+01 0.5892221460E-01
+2 0.6055800000E+00 0.2976056242E+00
+3 0.9856100000E-01 -0.1147506479E+01
S 1
- 1 0.0364590 1.0000000
+1 0.3645900000E-01 0.1000000000E+01
+P 6
+1 0.1064328000E+04 0.3986996969E-02
+2 0.2532138000E+03 0.3104661976E-01
+3 0.8160924000E+02 0.1350517989E+00
+4 0.3048193000E+02 0.3448864973E+00
+5 0.1229439000E+02 0.4628570964E+00
+6 0.5037722000E+01 0.2110425984E+00
+P 6
+1 0.4156291000E+02 -0.6722497017E-02
+2 0.1367627000E+02 -0.2806471007E-01
+3 0.5844390000E+01 0.5820028015E-01
+4 0.2471609000E+01 0.3916988010E+00
+5 0.1028308000E+01 0.5047823013E+00
+6 0.4072500000E+00 0.1790290005E+00
+P 3
+1 0.1571464000E+01 -0.1930100080E+00
+2 0.6055800000E+00 0.9605620398E-01
+3 0.9856100000E-01 0.9817609407E+00
P 1
- 1 0.0364590 1.0000000
+1 0.3645900000E-01 0.1000000000E+01
D 3
- 1 18.4193000 8.650816E-02
- 2 4.8126610 3.826699E-01
- 3 1.4464470 7.093772E-01
+1 0.1841930000E+02 0.8650816335E-01
+2 0.4812661000E+01 0.3826699148E+00
+3 0.1446447000E+01 0.7093772274E+00
D 1
- 1 0.4004130 1.0000000
+1 0.4004130000E+00 1.0000000
MANGANESE
S 6
- 1 56347.1400000 1.771580E-03
- 2 8460.9430000 1.357081E-02
- 3 1927.3250000 6.690605E-02
- 4 543.2343000 2.318541E-01
- 5 173.9905000 4.799046E-01
- 6 59.3600500 3.495737E-01
+1 0.5634714000E+05 0.1771579986E-02
+2 0.8460943000E+04 0.1357080989E-01
+3 0.1927325000E+04 0.6690604948E-01
+4 0.5432343000E+03 0.2318540982E+00
+5 0.1739905000E+03 0.4799045963E+00
+6 0.5936005000E+02 0.3495736973E+00
S 6
- 1 1165.4120000 0.0023888
- 2 277.3276000 0.0318171
- 3 89.4727800 0.1254670
- 4 33.4825600 -0.0295543
- 5 13.5403700 -0.6175160
- 6 5.5579720 -0.4544458
-P 6
- 1 1165.4120000 0.0039773
- 2 277.3276000 0.0310311
- 3 89.4727800 0.1351894
- 4 33.4825600 0.3457387
- 5 13.5403700 0.4629205
- 6 5.5579720 0.2090592
+1 0.1165412000E+04 0.2388751027E-02
+2 0.2773276000E+03 0.3181708036E-01
+3 0.8947278000E+02 0.1254670014E+00
+4 0.3348256000E+02 -0.2955431033E-01
+5 0.1354037000E+02 -0.6175160070E+00
+6 0.5557972000E+01 -0.4544458051E+00
S 6
- 1 45.8353200 -0.0036659
- 2 15.1877700 0.0723197
- 3 6.5007100 0.2544486
- 4 2.7515830 -0.2910380
- 5 1.1454040 -0.7359860
- 6 0.4536870 -0.1997617
-P 6
- 1 45.8353200 -0.0068876
- 2 15.1877700 -0.0284682
- 3 6.5007100 0.0603183
- 4 2.7515830 0.3938961
- 5 1.1454040 0.5013769
- 6 0.4536870 0.1792264
+1 0.4583532000E+02 -0.3665856137E-02
+2 0.1518777000E+02 0.7231971269E-01
+3 0.6500710000E+01 0.2544486095E+00
+4 0.2751583000E+01 -0.2910380108E+00
+5 0.1145404000E+01 -0.7359860274E+00
+6 0.4536870000E+00 -0.1997617074E+00
S 3
- 1 1.7579990 0.0562857
- 2 0.6670220 0.2897491
- 3 0.1051290 -1.1406530
-P 3
- 1 1.7579990 -0.5035024
- 2 0.6670220 0.2345011
- 3 0.1051290 0.9141257
+1 0.1757999000E+01 0.5628573186E-01
+2 0.6670220000E+00 0.2897491610E+00
+3 0.1051290000E+00 -0.1140653240E+01
S 1
- 1 0.0384180 1.0000000
+1 0.3841800000E-01 0.1000000000E+01
+P 6
+1 0.1165412000E+04 0.3977317926E-02
+2 0.2773276000E+03 0.3103111942E-01
+3 0.8947278000E+02 0.1351893975E+00
+4 0.3348256000E+02 0.3457386935E+00
+5 0.1354037000E+02 0.4629204913E+00
+6 0.5557972000E+01 0.2090591961E+00
+P 6
+1 0.4583532000E+02 -0.6887577902E-02
+2 0.1518777000E+02 -0.2846815959E-01
+3 0.6500710000E+01 0.6031831914E-01
+4 0.2751583000E+01 0.3938960944E+00
+5 0.1145404000E+01 0.5013768928E+00
+6 0.4536870000E+00 0.1792263974E+00
+P 3
+1 0.1757999000E+01 -0.5035023825E+00
+2 0.6670220000E+00 0.2345010919E+00
+3 0.1051290000E+00 0.9141256682E+00
P 1
- 1 0.0384180 1.0000000
+1 0.3841800000E-01 0.1000000000E+01
D 3
- 1 20.9435500 8.672702E-02
- 2 5.5104860 3.841883E-01
- 3 1.6650380 7.069071E-01
+1 0.2094355000E+02 0.8672702314E-01
+2 0.5510486000E+01 0.3841883139E+00
+3 0.1665038000E+01 0.7069071256E+00
D 1
- 1 0.4617330 1.0000000
+1 0.4617330000E+00 1.0000000
IRON
S 6
- 1 61132.6200000 1.766111E-03
- 2 9179.3420000 1.353038E-02
- 3 2090.8570000 6.673128E-02
- 4 589.2479000 2.314823E-01
- 5 188.7543000 4.797058E-01
- 6 64.4462900 3.501976E-01
+1 0.6113262000E+05 0.1766110976E-02
+2 0.9179342000E+04 0.1353037982E-01
+3 0.2090857000E+04 0.6673127910E-01
+4 0.5892479000E+03 0.2314822969E+00
+5 0.1887543000E+03 0.4797057935E+00
+6 0.6444629000E+02 0.3501975953E+00
S 6
- 1 1259.9800000 0.0024380
- 2 299.8761000 0.0322405
- 3 96.8491700 0.1265724
- 4 36.3102000 -0.0313990
- 5 14.7299600 -0.6207593
- 6 6.0660750 -0.4502914
-P 6
- 1 1259.9800000 0.0040280
- 2 299.8761000 0.0314465
- 3 96.8491700 0.1368317
- 4 36.3102000 0.3487236
- 5 14.7299600 0.4617931
- 6 6.0660750 0.2043058
+1 0.1259980000E+04 0.2438014027E-02
+2 0.2998761000E+03 0.3224048035E-01
+3 0.9684917000E+02 0.1265724014E+00
+4 0.3631020000E+02 -0.3139902035E-01
+5 0.1472996000E+02 -0.6207593068E+00
+6 0.6066075000E+01 -0.4502914050E+00
S 6
- 1 50.4348500 -0.0038733
- 2 16.8392900 0.0719660
- 3 7.1920860 0.2556591
- 4 3.0534200 -0.2882837
- 5 1.2736430 -0.7342822
- 6 0.5040910 -0.2049353
-P 6
- 1 50.4348500 -0.0070171
- 2 16.8392900 -0.0287766
- 3 7.1920860 0.0618138
- 4 3.0534200 0.3954946
- 5 1.2736430 0.4989059
- 6 0.5040910 0.1791251
+1 0.5043485000E+02 -0.3873255984E-02
+2 0.1683929000E+02 0.7196597971E-01
+3 0.7192086000E+01 0.2556590990E+00
+4 0.3053420000E+01 -0.2882836988E+00
+5 0.1273643000E+01 -0.7342821970E+00
+6 0.5040910000E+00 -0.2049352992E+00
S 3
- 1 1.9503160 0.0569487
- 2 0.7367210 0.2882915
- 3 0.1141770 -1.1381590
-P 3
- 1 1.9503160 -0.4593796
- 2 0.7367210 0.2852139
- 3 0.1141770 0.9076485
+1 0.1950316000E+01 0.5694869031E-01
+2 0.7367210000E+00 0.2882915015E+00
+3 0.1141770000E+00 -0.1138159006E+01
S 1
- 1 0.0411480 1.0000000
+1 0.4114800000E-01 0.1000000000E+01
+P 6
+1 0.1259980000E+04 0.4028018665E-02
+2 0.2998761000E+03 0.3144646739E-01
+3 0.9684917000E+02 0.1368316886E+00
+4 0.3631020000E+02 0.3487235710E+00
+5 0.1472996000E+02 0.4617930616E+00
+6 0.6066075000E+01 0.2043057830E+00
+P 6
+1 0.5043485000E+02 -0.7017127880E-02
+2 0.1683929000E+02 -0.2877659951E-01
+3 0.7192086000E+01 0.6181382895E-01
+4 0.3053420000E+01 0.3954945933E+00
+5 0.1273643000E+01 0.4989058915E+00
+6 0.5040910000E+00 0.1791250969E+00
+P 3
+1 0.1950316000E+01 -0.4593796163E+00
+2 0.7367210000E+00 0.2852139102E+00
+3 0.1141770000E+00 0.9076485323E+00
P 1
- 1 0.0411480 1.0000000
+1 0.4114800000E-01 0.1000000000E+01
D 3
- 1 23.1499400 8.876935E-02
- 2 6.1223680 3.896319E-01
- 3 1.8466010 7.014816E-01
+1 0.2314994000E+02 0.8876935479E-01
+2 0.6122368000E+01 0.3896319210E+00
+3 0.1846601000E+01 0.7014816379E+00
D 1
- 1 0.5043610 1.0000000
+1 0.5043610000E+00 1.0000000
COBALT
S 6
- 1 66148.9900000 1.759787E-03
- 2 9933.0770000 1.348162E-02
- 3 2262.8160000 6.649342E-02
- 4 637.9154000 2.307939E-01
- 5 204.4122000 4.792919E-01
- 6 69.8253800 3.514097E-01
+1 0.6614899000E+05 0.1759787106E-02
+2 0.9933077000E+04 0.1348162081E-01
+3 0.2262816000E+04 0.6649342399E-01
+4 0.6379154000E+03 0.2307939139E+00
+5 0.2044122000E+03 0.4792919288E+00
+6 0.6982538000E+02 0.3514097211E+00
S 6
- 1 1378.8410000 0.0023763
- 2 328.2694000 0.0316745
- 3 106.0946000 0.1262888
- 4 39.8327500 -0.0258455
- 5 16.1862200 -0.6183491
- 6 6.6677880 -0.4567008
-P 6
- 1 1378.8410000 0.0039715
- 2 328.2694000 0.0310817
- 3 106.0946000 0.1357439
- 4 39.8327500 0.3476827
- 5 16.1862200 0.4626340
- 6 6.6677880 0.2051632
+1 0.1378841000E+04 0.2376276103E-02
+2 0.3282694000E+03 0.3167450137E-01
+3 0.1060946000E+03 0.1262888054E+00
+4 0.3983275000E+02 -0.2584552112E-01
+5 0.1618622000E+02 -0.6183491267E+00
+6 0.6667788000E+01 -0.4567008197E+00
S 6
- 1 54.5235500 -0.0039930
- 2 18.2978300 0.0740966
- 3 7.8673480 0.2542000
- 4 3.3405340 -0.2921657
- 5 1.3937560 -0.7318703
- 6 0.5513260 -0.2040784
-P 6
- 1 54.5235500 -0.0072908
- 2 18.2978300 -0.0292603
- 3 7.8673480 0.0656415
- 4 3.3405340 0.4000652
- 5 1.3937560 0.4950236
- 6 0.5513260 0.1758240
+1 0.5452355000E+02 -0.3993003860E-02
+2 0.1829783000E+02 0.7409662740E-01
+3 0.7867348000E+01 0.2541999911E+00
+4 0.3340534000E+01 -0.2921656898E+00
+5 0.1393756000E+01 -0.7318702744E+00
+6 0.5513260000E+00 -0.2040783929E+00
S 3
- 1 2.1519470 0.0537984
- 2 0.8110630 0.2759971
- 3 0.1210170 -1.1296920
-P 3
- 1 2.1519470 -0.2165496
- 2 0.8110630 0.1240488
- 3 0.1210170 0.9724064
+1 0.2151947000E+01 0.5379840456E-01
+2 0.8110630000E+00 0.2759969695E+00
+3 0.1210170000E+00 -0.1129691466E+01
S 1
- 1 0.0430370 1.0000000
+1 0.4303700000E-01 0.1000000000E+01
+P 6
+1 0.1378841000E+04 0.3971488140E-02
+2 0.3282694000E+03 0.3108174109E-01
+3 0.1060946000E+03 0.1357439048E+00
+4 0.3983275000E+02 0.3476827122E+00
+5 0.1618622000E+02 0.4626340163E+00
+6 0.6667788000E+01 0.2051632072E+00
+P 6
+1 0.5452355000E+02 -0.7290771623E-02
+2 0.1829783000E+02 -0.2926026849E-01
+3 0.7867348000E+01 0.6564149661E-01
+4 0.3340534000E+01 0.4000651793E+00
+5 0.1393756000E+01 0.4950235744E+00
+6 0.5513260000E+00 0.1758239909E+00
+P 3
+1 0.2151947000E+01 -0.2165495935E+00
+2 0.8110630000E+00 0.1240487963E+00
+3 0.1210170000E+00 0.9724063708E+00
P 1
- 1 0.0430370 1.0000000
+1 0.4303700000E-01 0.1000000000E+01
D 3
- 1 25.5930600 9.004748E-02
- 2 6.8009900 3.931703E-01
- 3 2.0516470 6.976844E-01
+1 0.2559306000E+02 0.9004748403E-01
+2 0.6800990000E+01 0.3931703176E+00
+3 0.2051647000E+01 0.6976844312E+00
D 1
- 1 0.5556710 1.0000000
+1 0.5556710000E+00 1.0000000
NICKEL
S 6
- 1 71396.3500000 1.753003E-03
- 2 10720.8400000 1.343122E-02
- 3 2442.1290000 6.627041E-02
- 4 688.4265000 2.302508E-01
- 5 220.6153000 4.790186E-01
- 6 75.3937300 3.523444E-01
+1 0.7139635000E+05 0.1753002902E-02
+2 0.1072084000E+05 0.1343121925E-01
+3 0.2442129000E+04 0.6627040631E-01
+4 0.6884265000E+03 0.2302507872E+00
+5 0.2206153000E+03 0.4790185733E+00
+6 0.7539373000E+02 0.3523443804E+00
S 6
- 1 1492.5320000 0.0023707
- 2 355.4013000 0.0316057
- 3 114.9534000 0.1266335
- 4 43.2204300 -0.0241704
- 5 17.5971000 -0.6187775
- 6 7.2577650 -0.4576770
-P 6
- 1 1492.5320000 0.0039676
- 2 355.4013000 0.0310948
- 3 114.9534000 0.1359517
- 4 43.2204300 0.3485136
- 5 17.5971000 0.4625498
- 6 7.2577650 0.2035186
+1 0.1492532000E+04 0.2370713841E-02
+2 0.3554013000E+03 0.3160565787E-01
+3 0.1149534000E+03 0.1266334915E+00
+4 0.4322043000E+02 -0.2417036837E-01
+5 0.1759710000E+02 -0.6187774584E+00
+6 0.7257765000E+01 -0.4576769692E+00
S 6
- 1 59.3526100 -0.0041620
- 2 20.0218100 0.0742511
- 3 8.6145610 0.2541360
- 4 3.6605310 -0.2903477
- 5 1.5281110 -0.7302121
- 6 0.6040570 -0.2076057
-P 6
- 1 59.3526100 -0.0074215
- 2 20.0218100 -0.0295341
- 3 8.6145610 0.0673185
- 4 3.6605310 0.4016660
- 5 1.5281110 0.4926623
- 6 0.6040570 0.1756893
+1 0.5935261000E+02 -0.4162002046E-02
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D 3
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D 1
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COPPER
S 6
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S 6
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-P 6
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S 6
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D 1
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ZINC
S 6
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S 6
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-P 6
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S 6
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-P 6
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S 3
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-P 3
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S 1
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P 1
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D 3
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D 1
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+6 0.1207002000E+03 0.3583677000E+00
+S 6
+1 0.2471138000E+04 0.2243687000E-02
+2 0.5893838000E+03 0.2994853000E-01
+3 0.1918738000E+03 0.1256009000E+00
+4 0.7295339000E+02 -0.9832786000E-03
+5 0.3005839000E+02 -0.6013141000E+00
+6 0.1252927000E+02 -0.4913983000E+00
+S 6
+1 0.1096411000E+03 -0.5975683000E-02
+2 0.3858948000E+02 0.5542122000E-01
+3 0.1637818000E+02 0.2681200000E+00
+4 0.7221836000E+01 -0.1543606000E+00
+5 0.3263697000E+01 -0.7206306000E+00
+6 0.1465499000E+01 -0.3316437000E+00
+S 3
+1 0.2103651000E+01 0.3029029000E+00
+2 0.7547050000E+00 -0.2152659000E+00
+3 0.3005140000E+00 -0.9633941000E+00
+S 1
+1 0.1090710000E+00 0.1000000000E+01
+P 6
+1 0.2471138000E+04 0.3790182000E-02
+2 0.5893838000E+03 0.2995979000E-01
+3 0.1918738000E+03 0.1318228000E+00
+4 0.7295339000E+02 0.3432708000E+00
+5 0.3005839000E+02 0.4642345000E+00
+6 0.1252927000E+02 0.2079387000E+00
+P 6
+1 0.1096411000E+03 -0.6907483000E-02
+2 0.3858948000E+02 -0.3041432000E-01
+3 0.1637818000E+02 0.4602725000E-01
+4 0.7221836000E+01 0.3650689000E+00
+5 0.3263697000E+01 0.4949232000E+00
+6 0.1465499000E+01 0.2090394000E+00
+P 3
+1 0.2103651000E+01 -0.2826714000E-01
+2 0.7547050000E+00 0.3503065000E+00
+3 0.3005140000E+00 0.7182446000E+00
+P 1
+1 0.1090710000E+00 0.1000000000E+01
+D 3
+1 0.6225514000E+02 0.7704229000E-01
+2 0.1731284000E+02 0.3707384000E+00
+3 0.5607915000E+01 0.7097628000E+00
+D 1
+1 0.1746486000E+01 1.0000000
+
+KRYPTON
+S 6
+1 0.1205524000E+06 0.1714050000E-02
+2 0.1810225000E+05 0.1313805000E-01
+3 0.4124126000E+04 0.6490006000E-01
+4 0.1163472000E+04 0.2265185000E+00
+5 0.3734612000E+03 0.4764961000E+00
+6 0.1280897000E+03 0.3591952000E+00
+S 6
+1 0.2634681000E+04 0.2225111000E-02
+2 0.6284533000E+03 0.2971122000E-01
+3 0.2047081000E+03 0.1253926000E+00
+4 0.7790827000E+02 0.1947058000E-02
+5 0.3213816000E+02 -0.5987388000E+00
+6 0.1341845000E+02 -0.4958972000E+00
+S 6
+1 0.1175107000E+03 -0.6157662000E-02
+2 0.4152553000E+02 0.5464841000E-01
+3 0.1765290000E+02 0.2706994000E+00
+4 0.7818313000E+01 -0.1426136000E+00
+5 0.3571775000E+01 -0.7216781000E+00
+6 0.1623750000E+01 -0.3412008000E+00
+S 3
+1 0.2374560000E+01 0.3251184000E+00
+2 0.8691930000E+00 -0.2141533000E+00
+3 0.3474730000E+00 -0.9755083000E+00
+S 1
+1 0.1264790000E+00 0.1000000000E+01
+P 6
+1 0.2634681000E+04 0.3761911000E-02
+2 0.6284533000E+03 0.2977531000E-01
+3 0.2047081000E+03 0.1311878000E+00
+4 0.7790827000E+02 0.3425019000E+00
+5 0.3213816000E+02 0.4644938000E+00
+6 0.1341845000E+02 0.2087284000E+00
+P 6
+1 0.1175107000E+03 -0.6922855000E-02
+2 0.4152553000E+02 -0.3069239000E-01
+3 0.1765290000E+02 0.4480260000E-01
+4 0.7818313000E+01 0.3636775000E+00
+5 0.3571775000E+01 0.4952412000E+00
+6 0.1623750000E+01 0.2086340000E+00
+P 3
+1 0.2374560000E+01 -0.3009554000E-01
+2 0.8691930000E+00 0.3598893000E+00
+3 0.3474730000E+00 0.7103098000E+00
+P 1
+1 0.1264790000E+00 0.1000000000E+01
+D 3
+1 0.6853888000E+02 0.7530705000E-01
+2 0.1914333000E+02 0.3673551000E+00
+3 0.6251213000E+01 0.7120146000E+00
+D 1
+1 0.1979236000E+01 1.0000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-31g-Blaudeau b/data/basis/6-31g-Blaudeau
deleted file mode 100644
index 56e7111a..00000000
--- a/data/basis/6-31g-Blaudeau
+++ /dev/null
@@ -1,75 +0,0 @@
-POTASSIUM
-S 6
- 1 31478.7000000 0.00398387
- 2 4726.8900000 0.03050180
- 3 1075.4300000 0.15073800
- 4 303.3980000 0.51912900
- 5 98.3271000 1.03670000
- 6 33.6362000 0.76399000
-S 3
- 1 65.6392000 -0.2824260
- 2 7.3162600 1.6914900
- 3 2.8902600 1.2965300
-S 3
- 1 4.5459700 -0.00763436
- 2 0.7040410 0.0256357
- 3 0.2826690 0.0166069
-S 1
- 1 0.0290582 1.0000000
-S 1
- 1 0.0121116 1.0000000
-P 5
- 1 361.2250000 0.0209065
- 2 84.6702000 0.1504360
- 3 26.4691000 0.5544010
- 4 9.2658100 1.0409000
- 5 3.3423400 0.6782530
-P 3
- 1 1.6354600 0.2409020
- 2 0.8319680 0.2994240
- 3 0.4368420 0.4460790
-P 1
- 1 0.1798370 1.0000000
-D 3
- 1 10.0700000 0.0480790
- 2 2.5580000 0.2162930
- 3 0.7968000 0.4236910
-
-CALCIUM
-S 6
- 1 35138.7000000 0.00394825
- 2 5276.4100000 0.0302342
- 3 1200.4700000 0.1495200
- 4 338.7180000 0.5159730
- 5 109.8540000 1.0339500
- 6 37.6089000 0.7693790
-S 3
- 1 73.1080000 -0.2826850
- 2 8.2407700 1.6796100
- 3 3.2959800 1.2803800
-S 3
- 1 5.2341800 -0.00768686
- 2 0.8418720 0.02538240
- 3 0.3651030 0.01651220
-S 1
- 1 0.0512224 1.0000000
-S 1
- 1 0.0198250 1.0000000
-P 5
- 1 413.1130000 0.0203270
- 2 96.9358000 0.1473030
- 3 30.3722000 0.5488720
- 4 10.6848000 1.0440700
- 5 3.8821300 0.6865350
-P 3
- 1 1.9099100 0.2686680
- 2 0.9793250 0.2901870
- 3 0.5497690 0.4429810
-P 1
- 1 0.2312330 1.0000000
-D 3
- 1 10.9700000 0.0600080
- 2 2.7680000 0.2610100
- 3 0.8281000 0.5086920
-
-
diff --git a/data/basis/6-31g_3df_3pd b/data/basis/6-31g_3df_3pd
index 673339bc..1fdfa904 100644
--- a/data/basis/6-31g_3df_3pd
+++ b/data/basis/6-31g_3df_3pd
@@ -1,609 +1,622 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-31G(3df,3pd)
+! Description: 6-31G(3df,3pd)
+! Role: orbital
+! Version: 0 (Data from the original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 18.7311370 0.03349460
- 2 2.8253937 0.23472695
- 3 0.6401217 0.81375733
+1 18.7311370 0.03349460
+2 2.8253937 0.23472695
+3 0.6401217 0.81375733
S 1
- 1 0.1612778 1.0000000
+1 0.1612778 1.00000000
P 1
- 1 3.0000000 1.0000000
+1 3.0000 1.000000
P 1
- 1 0.7500000 1.0000000
+1 0.7500 1.000000
P 1
- 1 0.1875000 1.0000000
+1 0.1875 1.000000
D 1
- 1 1.0000000 1.0000000
+1 1.0000 1.000000
HELIUM
S 3
- 1 38.4216340 0.0237660
- 2 5.7780300 0.1546790
- 3 1.2417740 0.4696300
+1 38.4216340 0.0237660
+2 5.7780300 0.1546790
+3 1.2417740 0.4696300
S 1
- 1 0.2979640 1.0000000
+1 0.2979640 1.0000000
P 1
- 1 3.0000000 1.0000000
+1 3.0000 1.000000
P 1
- 1 0.7500000 1.0000000
+1 0.7500 1.000000
P 1
- 1 0.1875000 1.0000000
+1 0.1875 1.000000
D 1
- 1 2.0000000 1.0000000
+1 2.0000 1.000000
LITHIUM
S 6
- 1 642.4189200 0.0021426
- 2 96.7985150 0.0162089
- 3 22.0911210 0.0773156
- 4 6.2010703 0.2457860
- 5 1.9351177 0.4701890
- 6 0.6367358 0.3454708
+1 642.4189200 0.0021426
+2 96.7985150 0.0162089
+3 22.0911210 0.0773156
+4 6.2010703 0.2457860
+5 1.9351177 0.4701890
+6 0.6367358 0.3454708
S 3
- 1 2.3249184 -0.0350917
- 2 0.6324306 -0.1912328
- 3 0.0790534 1.0839878
-P 3
- 1 2.3249184 0.0089415
- 2 0.6324306 0.1410095
- 3 0.0790534 0.9453637
+1 2.3249184 -0.0350917
+2 0.6324306 -0.1912328
+3 0.0790534 1.0839878
S 1
- 1 0.0359620 1.0000000
+1 0.0359620 1.0000000
+P 3
+1 2.3249184 0.0089415
+2 0.6324306 0.1410095
+3 0.0790534 0.9453637
P 1
- 1 0.0359620 1.0000000
+1 0.0359620 1.0000000
D 1
- 1 0.8000000 1.0000000
+1 0.800 1.000000
D 1
- 1 0.2000000 1.0000000
+1 0.200 1.000000
D 1
- 1 0.0500000 1.0000000
+1 0.050 1.000000
F 1
- 1 0.1500000 1.0000000
+1 0.150 1.000000
BERYLLIUM
S 6
- 1 1264.5857000 0.0019448
- 2 189.9368100 0.0148351
- 3 43.1590890 0.0720906
- 4 12.0986630 0.2371542
- 5 3.8063232 0.4691987
- 6 1.2728903 0.3565202
+1 1264.5857000 0.0019448
+2 189.9368100 0.0148351
+3 43.1590890 0.0720906
+4 12.0986630 0.2371542
+5 3.8063232 0.4691987
+6 1.2728903 0.3565202
S 3
- 1 3.1964631 -0.1126487
- 2 0.7478133 -0.2295064
- 3 0.2199663 1.1869167
-P 3
- 1 3.1964631 0.0559802
- 2 0.7478133 0.2615506
- 3 0.2199663 0.7939723
+1 3.1964631 -0.1126487
+2 0.7478133 -0.2295064
+3 0.2199663 1.1869167
S 1
- 1 0.0823099 1.0000000
+1 0.0823099 1.0000000
+P 3
+1 3.1964631 0.0559802
+2 0.7478133 0.2615506
+3 0.2199663 0.7939723
P 1
- 1 0.0823099 1.0000000
+1 0.0823099 1.0000000
D 1
- 1 1.0200000 1.0000000
+1 1.02000 1.000000
D 1
- 1 0.2550000 1.0000000
+1 0.25500 1.000000
D 1
- 1 0.0637500 1.0000000
+1 0.06375 1.000000
F 1
- 1 0.2600000 1.0000000
+1 0.260 1.000000
BORON
S 6
- 1 2068.8823000 0.0018663
- 2 310.6495700 0.0142515
- 3 70.6830330 0.0695516
- 4 19.8610800 0.2325729
- 5 6.2993048 0.4670787
- 6 2.1270270 0.3634314
+1 2068.8823000 0.0018663
+2 310.6495700 0.0142515
+3 70.6830330 0.0695516
+4 19.8610800 0.2325729
+5 6.2993048 0.4670787
+6 2.1270270 0.3634314
S 3
- 1 4.7279710 -0.1303938
- 2 1.1903377 -0.1307889
- 3 0.3594117 1.1309444
-P 3
- 1 4.7279710 0.0745976
- 2 1.1903377 0.3078467
- 3 0.3594117 0.7434568
+1 4.7279710 -0.1303938
+2 1.1903377 -0.1307889
+3 0.3594117 1.1309444
S 1
- 1 0.1267512 1.0000000
+1 0.1267512 1.0000000
+P 3
+1 4.7279710 0.0745976
+2 1.1903377 0.3078467
+3 0.3594117 0.7434568
P 1
- 1 0.1267512 1.0000000
+1 0.1267512 1.0000000
D 1
- 1 1.6040000 1.0000000
+1 1.60400 1.000000
D 1
- 1 0.4010000 1.0000000
+1 0.40100 1.000000
D 1
- 1 0.1002500 1.0000000
+1 0.10025 1.000000
F 1
- 1 0.5000000 1.0000000
+1 0.50000 1.000000
CARBON
S 6
- 1 3047.5249000 0.0018347
- 2 457.3695100 0.0140373
- 3 103.9486900 0.0688426
- 4 29.2101550 0.2321844
- 5 9.2866630 0.4679413
- 6 3.1639270 0.3623120
+1 3047.5249000 0.0018347
+2 457.3695100 0.0140373
+3 103.9486900 0.0688426
+4 29.2101550 0.2321844
+5 9.2866630 0.4679413
+6 3.1639270 0.3623120
S 3
- 1 7.8682724 -0.1193324
- 2 1.8812885 -0.1608542
- 3 0.5442493 1.1434564
-P 3
- 1 7.8682724 0.0689991
- 2 1.8812885 0.3164240
- 3 0.5442493 0.7443083
+1 7.8682724 -0.1193324
+2 1.8812885 -0.1608542
+3 0.5442493 1.1434564
S 1
- 1 0.1687144 1.0000000
+1 0.1687144 1.0000000
+P 3
+1 7.8682724 0.0689991
+2 1.8812885 0.3164240
+3 0.5442493 0.7443083
P 1
- 1 0.1687144 1.0000000
+1 0.1687144 1.0000000
D 1
- 1 2.5040000 1.0000000
+1 2.50400 1.000000
D 1
- 1 0.6260000 1.0000000
+1 0.62600 1.000000
D 1
- 1 0.1565000 1.0000000
+1 0.15650 1.000000
F 1
- 1 0.8000000 1.0000000
+1 0.80000 1.000000
NITROGEN
S 6
- 1 4173.5110000 0.0018348
- 2 627.4579000 0.0139950
- 3 142.9021000 0.0685870
- 4 40.2343300 0.2322410
- 5 12.8202100 0.4690700
- 6 4.3904370 0.3604550
+1 4173.5110000 0.0018348
+2 627.4579000 0.0139950
+3 142.9021000 0.0685870
+4 40.2343300 0.2322410
+5 12.8202100 0.4690700
+6 4.3904370 0.3604550
S 3
- 1 11.6263580 -0.1149610
- 2 2.7162800 -0.1691180
- 3 0.7722180 1.1458520
-P 3
- 1 11.6263580 0.0675800
- 2 2.7162800 0.3239070
- 3 0.7722180 0.7408950
+1 11.6263580 -0.1149610
+2 2.7162800 -0.1691180
+3 0.7722180 1.1458520
S 1
- 1 0.2120313 1.0000000
+1 0.2120313 1.0000000
+P 3
+1 11.6263580 0.0675800
+2 2.7162800 0.3239070
+3 0.7722180 0.7408950
P 1
- 1 0.2120313 1.0000000
+1 0.2120313 1.0000000
D 1
- 1 3.6520000 1.0000000
+1 3.65200 1.000000
D 1
- 1 0.9130000 1.0000000
+1 0.91300 1.000000
D 1
- 1 0.2282500 1.0000000
+1 0.22825 1.000000
F 1
- 1 1.0000000 1.0000000
+1 1.00000 1.000000
OXYGEN
S 6
- 1 5484.6717000 0.0018311
- 2 825.2349500 0.0139501
- 3 188.0469600 0.0684451
- 4 52.9645000 0.2327143
- 5 16.8975700 0.4701930
- 6 5.7996353 0.3585209
+1 5484.6717000 0.0018311
+2 825.2349500 0.0139501
+3 188.0469600 0.0684451
+4 52.9645000 0.2327143
+5 16.8975700 0.4701930
+6 5.7996353 0.3585209
S 3
- 1 15.5396160 -0.1107775
- 2 3.5999336 -0.1480263
- 3 1.0137618 1.1307670
-P 3
- 1 15.5396160 0.0708743
- 2 3.5999336 0.3397528
- 3 1.0137618 0.7271586
+1 15.5396160 -0.1107775
+2 3.5999336 -0.1480263
+3 1.0137618 1.1307670
S 1
- 1 0.2700058 1.0000000
+1 0.2700058 1.0000000
+P 3
+1 15.5396160 0.0708743
+2 3.5999336 0.3397528
+3 1.0137618 0.7271586
P 1
- 1 0.2700058 1.0000000
+1 0.2700058 1.0000000
D 1
- 1 5.1600000 1.0000000
+1 5.16000 1.000000
D 1
- 1 1.2920000 1.0000000
+1 1.29200 1.000000
D 1
- 1 0.3225000 1.0000000
+1 0.32250 1.000000
F 1
- 1 1.4000000 1.0000000
+1 1.40000 1.000000
FLUORINE
S 6
- 1 7001.7130900 0.0018196169
- 2 1051.3660900 0.0139160796
- 3 239.2856900 0.0684053245
- 4 67.3974453 0.233185760
- 5 21.5199573 0.471267439
- 6 7.40310130 0.356618546
+1 7001.7130900 0.0018196169
+2 1051.3660900 0.0139160796
+3 239.2856900 0.0684053245
+4 67.3974453 0.233185760
+5 21.5199573 0.471267439
+6 7.40310130 0.356618546
S 3
- 1 20.8479528 -0.1085070
- 2 4.8083083 -0.1464517
- 3 1.3440699 1.1286886
-P 3
- 1 20.8479528 0.0716287
- 2 4.8083083 0.3459121
- 3 1.3440699 0.7224700
+1 20.8479528 -0.108506975
+2 4.80830834 -0.146451658
+3 1.34406986 1.128688580
S 1
- 1 0.3581514 1.0000000
+1 0.358151393 1.0000000
+P 3
+1 20.8479528 0.0716287243
+2 4.80830834 0.3459121030
+3 1.34406986 0.7224699570
P 1
- 1 0.3581514 1.0000000
+1 0.358151393 1.0000000
D 1
- 1 7.0000000 1.0000000
+1 7.0000 1.000000
D 1
- 1 1.7500000 1.0000000
+1 1.7500 1.000000
D 1
- 1 0.4375000 1.0000000
+1 0.43750 1.000000
F 1
- 1 1.8500000 1.0000000
+1 1.85000 1.000000
NEON
S 6
- 1 8425.8515300 0.0018843481
- 2 1268.5194000 0.0143368994
- 3 289.6214140 0.0701096233
- 4 81.8590040 0.2373732660
- 5 26.2515079 0.4730071260
- 6 9.09472051 0.3484012410
+1 8425.8515300 0.0018843481
+2 1268.5194000 0.0143368994
+3 289.6214140 0.0701096233
+4 81.8590040 0.2373732660
+5 26.2515079 0.4730071260
+6 9.09472051 0.3484012410
S 3
- 1 26.5321310 -0.1071183
- 2 6.1017550 -0.1461638
- 3 1.6962715 1.1277735
-P 3
- 1 26.5321310 0.0719096
- 2 6.1017550 0.3495134
- 3 1.6962715 0.7199405
+1 26.5321310 -0.107118287
+2 6.10175501 -0.146163821
+3 1.69627153 1.127773500
S 1
- 1 0.4458187 1.0000000
+1 0.44581870 1.0000000
+P 3
+1 26.5321310 0.0719095885
+2 6.10175501 0.3495133720
+3 1.69627153 0.7199405120
P 1
- 1 0.4458187 1.0000000
+1 0.44581870 1.0000000
D 1
- 1 9.2160000 1.0000000
+1 9.2160 1.000000
D 1
- 1 2.3040000 1.0000000
+1 2.3040 1.000000
D 1
- 1 0.5760000 1.0000000
+1 0.5760 1.000000
F 1
- 1 2.5000000 1.0000000
+1 2.50000 1.000000
SODIUM
S 6
- 1 9993.2000000 0.0019377
- 2 1499.8900000 0.0148070
- 3 341.9510000 0.0727060
- 4 94.6797000 0.2526290
- 5 29.7345000 0.4932420
- 6 10.0063000 0.3131690
+1 9993.2000000 0.0019377
+2 1499.8900000 0.0148070
+3 341.9510000 0.0727060
+4 94.6797000 0.2526290
+5 29.7345000 0.4932420
+6 10.0063000 0.3131690
S 6
- 1 150.9630000 -0.0035421
- 2 35.5878000 -0.0439590
- 3 11.1683000 -0.1097521
- 4 3.9020100 0.1873980
- 5 1.3817700 0.6466990
- 6 0.4663820 0.3060580
-P 6
- 1 150.9630000 0.0050017
- 2 35.5878000 0.0355110
- 3 11.1683000 0.1428250
- 4 3.9020100 0.3386200
- 5 1.3817700 0.4515790
- 6 0.4663820 0.2732710
+1 150.9630000 -0.0035421
+2 35.5878000 -0.0439590
+3 11.1683000 -0.1097521
+4 3.9020100 0.1873980
+5 1.3817700 0.6466990
+6 0.4663820 0.3060580
S 3
- 1 0.4979660 -0.2485030
- 2 0.0843530 -0.1317040
- 3 0.0666350 1.2335200
-P 3
- 1 0.4979660 -0.0230230
- 2 0.0843530 0.9503590
- 3 0.0666350 0.0598580
+1 0.4979660 -0.2485030
+2 0.0843530 -0.1317040
+3 0.0666350 1.2335200
S 1
- 1 0.0259544 1.0000000
+1 0.0259544 1.0000000
+P 6
+1 150.9630000 0.0050017
+2 35.5878000 0.0355110
+3 11.1683000 0.1428250
+4 3.9020100 0.3386200
+5 1.3817700 0.4515790
+6 0.4663820 0.2732710
+P 3
+1 0.4979660 -0.0230230
+2 0.0843530 0.9503590
+3 0.0666350 0.0598580
P 1
- 1 0.0259544 1.0000000
+1 0.0259544 1.0000000
D 1
- 1 0.7000000 1.0000000
+1 0.7000 1.000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750 1.000000
D 1
- 1 0.0437500 1.0000000
+1 0.04375 1.000000
F 1
- 1 0.1500000 1.0000000
+1 0.15000 1.000000
MAGNESIUM
S 6
- 1 11722.8000000 0.0019778
- 2 1759.9300000 0.0151140
- 3 400.8460000 0.0739110
- 4 112.8070000 0.2491910
- 5 35.9997000 0.4879280
- 6 12.1828000 0.3196620
+1 11722.8000000 0.0019778
+2 1759.9300000 0.0151140
+3 400.8460000 0.0739110
+4 112.8070000 0.2491910
+5 35.9997000 0.4879280
+6 12.1828000 0.3196620
S 6
- 1 189.1800000 -0.0032372
- 2 45.2119000 -0.0410080
- 3 14.3563000 -0.1126000
- 4 5.1388600 0.1486330
- 5 1.9065200 0.6164970
- 6 0.7058870 0.3648290
-P 6
- 1 189.1800000 0.0049281
- 2 45.2119000 0.0349890
- 3 14.3563000 0.1407250
- 4 5.1388600 0.3336420
- 5 1.9065200 0.4449400
- 6 0.7058870 0.2692540
+1 189.1800000 -0.0032372
+2 45.2119000 -0.0410080
+3 14.3563000 -0.1126000
+4 5.1388600 0.1486330
+5 1.9065200 0.6164970
+6 0.7058870 0.3648290
S 3
- 1 0.9293400 -0.2122900
- 2 0.2690350 -0.1079850
- 3 0.1173790 1.1758400
-P 3
- 1 0.9293400 -0.0224190
- 2 0.2690350 0.1922700
- 3 0.1173790 0.8461810
+1 0.9293400 -0.2122900
+2 0.2690350 -0.1079850
+3 0.1173790 1.1758400
S 1
- 1 0.0421061 1.0000000
+1 0.0421061 1.0000000
+P 6
+1 189.1800000 0.0049281
+2 45.2119000 0.0349890
+3 14.3563000 0.1407250
+4 5.1388600 0.3336420
+5 1.9065200 0.4449400
+6 0.7058870 0.2692540
+P 3
+1 0.9293400 -0.0224190
+2 0.2690350 0.1922700
+3 0.1173790 0.8461810
P 1
- 1 0.0421061 1.0000000
+1 0.0421061 1.0000000
D 1
- 1 0.7000000 1.0000000
+1 0.7000 1.000000
D 1
- 1 0.1750000 1.0000000
+1 0.1750 1.000000
D 1
- 1 0.0437500 1.0000000
+1 0.04375 1.000000
F 1
- 1 0.2000000 1.0000000
+1 0.20000 1.000000
ALUMINUM
S 6
- 1 13983.1000000 0.00194267
- 2 2098.7500000 0.0148599
- 3 477.7050000 0.0728494
- 4 134.3600000 0.2468300
- 5 42.8709000 0.4872580
- 6 14.5189000 0.3234960
+1 13983.1000000 0.00194267
+2 2098.7500000 0.0148599
+3 477.7050000 0.0728494
+4 134.3600000 0.2468300
+5 42.8709000 0.4872580
+6 14.5189000 0.3234960
S 6
- 1 239.6680000 -0.0029262
- 2 57.4419000 -0.0374080
- 3 18.2859000 -0.1144870
- 4 6.5991400 0.1156350
- 5 2.4904900 0.6125950
- 6 0.9445400 0.3937990
-P 6
- 1 239.6680000 0.0046029
- 2 57.4419000 0.0331990
- 3 18.2859000 0.1362820
- 4 6.5991400 0.3304760
- 5 2.4904900 0.4491460
- 6 0.9445400 0.2657040
+1 239.6680000 -0.00292619
+2 57.4419000 -0.0374080
+3 18.2859000 -0.1144870
+4 6.5991400 0.1156350
+5 2.4904900 0.6125950
+6 0.9445400 0.3937990
S 3
- 1 1.2779000 -0.2276060
- 2 0.3975900 0.0014458
- 3 0.1600950 1.0927900
-P 3
- 1 1.2779000 -0.0175130
- 2 0.3975900 0.2445330
- 3 0.1600950 0.8049340
+1 1.2779000 -0.2276060
+2 0.3975900 0.00144583
+3 0.1600950 1.0927900
S 1
- 1 0.0556577 1.0000000
+1 0.0556577 1.0000000
+P 6
+1 239.6680000 0.00460285
+2 57.4419000 0.0331990
+3 18.2859000 0.1362820
+4 6.5991400 0.3304760
+5 2.4904900 0.4491460
+6 0.9445400 0.2657040
+P 3
+1 1.2779000 -0.0175130
+2 0.3975900 0.2445330
+3 0.1600950 0.8049340
P 1
- 1 0.0556577 1.0000000
+1 0.0556577 1.0000000
D 1
- 1 1.3000000 1.0000000
+1 1.3000 1.000000
D 1
- 1 0.3250000 1.0000000
+1 0.3250 1.000000
D 1
- 1 0.0812500 1.0000000
+1 0.08125 1.000000
F 1
- 1 0.2500000 1.0000000
+1 0.25000 1.000000
SILICON
S 6
- 1 16115.9000000 0.00195948
- 2 2425.5800000 0.01492880
- 3 553.8670000 0.07284780
- 4 156.3400000 0.24613000
- 5 50.0683000 0.48591400
- 6 17.0178000 0.32500200
+1 16115.9000000 0.00195948
+2 2425.5800000 0.01492880
+3 553.8670000 0.07284780
+4 156.3400000 0.24613000
+5 50.0683000 0.48591400
+6 17.0178000 0.32500200
S 6
- 1 292.7180000 -0.0027809
- 2 69.8731000 -0.0357146
- 3 22.3363000 -0.1149850
- 4 8.1503900 0.0935634
- 5 3.1345800 0.6030170
- 6 1.2254300 0.4189590
-P 6
- 1 292.7180000 0.0044383
- 2 69.8731000 0.0326679
- 3 22.3363000 0.1347210
- 4 8.1503900 0.3286780
- 5 3.1345800 0.4496400
- 6 1.2254300 0.2613720
+1 292.7180000 -0.00278094
+2 69.8731000 -0.03571460
+3 22.3363000 -0.11498500
+4 8.1503900 0.09356340
+5 3.1345800 0.60301700
+6 1.2254300 0.41895900
S 3
- 1 1.7273800 -0.2446300
- 2 0.5729220 0.0043157
- 3 0.2221920 1.0981800
-P 3
- 1 1.7273800 -0.0177951
- 2 0.5729220 0.2535390
- 3 0.2221920 0.8006690
+1 1.7273800 -0.24463000
+2 0.5729220 0.00431572
+3 0.2221920 1.09818000
S 1
- 1 0.0778369 1.0000000
+1 0.0778369 1.00000000
+P 6
+1 292.7180000 0.00443826
+2 69.8731000 0.03266790
+3 22.3363000 0.13472100
+4 8.1503900 0.32867800
+5 3.1345800 0.44964000
+6 1.2254300 0.26137200
+P 3
+1 1.7273800 -0.01779510
+2 0.5729220 0.25353900
+3 0.2221920 0.80066900
P 1
- 1 0.0778369 1.0000000
+1 0.0778369 1.00000000
D 1
- 1 1.8000000 1.0000000
+1 1.8000 1.000000
D 1
- 1 0.4500000 1.0000000
+1 0.4500 1.000000
D 1
- 1 0.1125000 1.0000000
+1 0.1125 1.000000
F 1
- 1 0.3200000 1.0000000
+1 0.32000 1.000000
PHOSPHORUS
S 6
- 1 19413.3000000 0.0018516
- 2 2909.4200000 0.0142062
- 3 661.3640000 0.0699995
- 4 185.7590000 0.2400790
- 5 59.1943000 0.4847620
- 6 20.0310000 0.3352000
+1 19413.3000000 0.0018516
+2 2909.4200000 0.0142062
+3 661.3640000 0.0699995
+4 185.7590000 0.2400790
+5 59.1943000 0.4847620
+6 20.0310000 0.3352000
S 6
- 1 339.4780000 -0.0027822
- 2 81.0101000 -0.0360499
- 3 25.8780000 -0.1166310
- 4 9.4522100 0.0968328
- 5 3.6656600 0.6144180
- 6 1.4674600 0.4037980
-P 6
- 1 339.4780000 0.0045646
- 2 81.0101000 0.0336936
- 3 25.8780000 0.1397550
- 4 9.4522100 0.3393620
- 5 3.6656600 0.4509210
- 6 1.4674600 0.2385860
+1 339.4780000 -0.00278217
+2 81.0101000 -0.0360499
+3 25.8780000 -0.1166310
+4 9.4522100 0.0968328
+5 3.6656600 0.6144180
+6 1.4674600 0.4037980
S 3
- 1 2.1562300 -0.2529230
- 2 0.7489970 0.0328517
- 3 0.2831450 1.0812500
-P 3
- 1 2.1562300 -0.0177653
- 2 0.7489970 0.2740580
- 3 0.2831450 0.7854210
+1 2.1562300 -0.2529230
+2 0.7489970 0.0328517
+3 0.2831450 1.0812500
S 1
- 1 0.0998317 1.0000000
+1 0.0998317 1.0000000
+P 6
+1 339.4780000 0.00456462
+2 81.0101000 0.03369360
+3 25.8780000 0.13975500
+4 9.4522100 0.33936200
+5 3.6656600 0.45092100
+6 1.4674600 0.23858600
+P 3
+1 2.1562300 -0.01776530
+2 0.7489970 0.27405800
+3 0.2831450 0.78542100
P 1
- 1 0.0998317 1.0000000
+1 0.0998317 1.00000000
D 1
- 1 2.2000000 1.0000000
+1 2.2000 1.000000
D 1
- 1 0.5500000 1.0000000
+1 0.5500 1.000000
D 1
- 1 0.1375000 1.0000000
+1 0.1375 1.000000
F 1
- 1 0.4500000 1.0000000
+1 0.45000 1.000000
SULFUR
S 6
- 1 21917.1000000 0.0018690
- 2 3301.4900000 0.0142300
- 3 754.1460000 0.0696960
- 4 212.7110000 0.2384870
- 5 67.9896000 0.4833070
- 6 23.0515000 0.3380740
+1 21917.1000000 0.0018690
+2 3301.4900000 0.0142300
+3 754.1460000 0.0696960
+4 212.7110000 0.2384870
+5 67.9896000 0.4833070
+6 23.0515000 0.3380740
S 6
- 1 423.7350000 -0.0023767
- 2 100.7100000 -0.0316930
- 3 32.1599000 -0.1133170
- 4 11.8079000 0.0560900
- 5 4.6311000 0.5922550
- 6 1.8702500 0.4550060
-P 6
- 1 423.7350000 0.0040610
- 2 100.7100000 0.0306810
- 3 32.1599000 0.1304520
- 4 11.8079000 0.3272050
- 5 4.6311000 0.4528510
- 6 1.8702500 0.2560420
+1 423.7350000 -0.0023767
+2 100.7100000 -0.0316930
+3 32.1599000 -0.1133170
+4 11.8079000 0.0560900
+5 4.6311000 0.5922550
+6 1.8702500 0.4550060
S 3
- 1 2.6158400 -0.2503740
- 2 0.9221670 0.0669570
- 3 0.3412870 1.0545100
-P 3
- 1 2.6158400 -0.0145110
- 2 0.9221670 0.3102630
- 3 0.3412870 0.7544830
+1 2.6158400 -0.2503740
+2 0.9221670 0.0669570
+3 0.3412870 1.0545100
S 1
- 1 0.1171670 1.0000000
+1 0.1171670 1.0000000
+P 6
+1 423.7350000 0.0040610
+2 100.7100000 0.0306810
+3 32.1599000 0.1304520
+4 11.8079000 0.3272050
+5 4.6311000 0.4528510
+6 1.8702500 0.2560420
+P 3
+1 2.6158400 -0.0145110
+2 0.9221670 0.3102630
+3 0.3412870 0.7544830
P 1
- 1 0.1171670 1.0000000
+1 0.1171670 1.0000000
D 1
- 1 2.6000000 1.0000000
+1 2.6000 1.000000
D 1
- 1 0.6500000 1.0000000
+1 0.6500 1.000000
D 1
- 1 0.1625000 1.0000000
+1 0.1625 1.000000
F 1
- 1 0.5500000 1.0000000
+1 0.55000 1.000000
CHLORINE
S 6
- 1 25180.1000000 0.0018330
- 2 3780.3500000 0.0140340
- 3 860.4740000 0.0690970
- 4 242.1450000 0.2374520
- 5 77.3349000 0.4830340
- 6 26.2470000 0.3398560
+1 25180.1000000 0.0018330
+2 3780.3500000 0.0140340
+3 860.4740000 0.0690970
+4 242.1450000 0.2374520
+5 77.3349000 0.4830340
+6 26.2470000 0.3398560
S 6
- 1 491.7650000 -0.0022974
- 2 116.9840000 -0.0307140
- 3 37.4153000 -0.1125280
- 4 13.7834000 0.0450160
- 5 5.4521500 0.5893530
- 6 2.2258800 0.4652060
-P 6
- 1 491.7650000 0.0039894
- 2 116.9840000 0.0303180
- 3 37.4153000 0.1298800
- 4 13.7834000 0.3279510
- 5 5.4521500 0.4535270
- 6 2.2258800 0.2521540
+1 491.7650000 -0.0022974
+2 116.9840000 -0.0307140
+3 37.4153000 -0.1125280
+4 13.7834000 0.0450160
+5 5.4521500 0.5893530
+6 2.2258800 0.4652060
S 3
- 1 3.1864900 -0.2518300
- 2 1.1442700 0.0615890
- 3 0.4203770 1.0601800
-P 3
- 1 3.1864900 -0.0142990
- 2 1.1442700 0.3235720
- 3 0.4203770 0.7435070
+1 3.1864900 -0.2518300
+2 1.1442700 0.0615890
+3 0.4203770 1.0601800
S 1
- 1 0.1426570 1.0000000
+1 0.1426570 1.0000000
+P 6
+1 491.7650000 0.0039894
+2 116.9840000 0.0303180
+3 37.4153000 0.1298800
+4 13.7834000 0.3279510
+5 5.4521500 0.4535270
+6 2.2258800 0.2521540
+P 3
+1 3.1864900 -0.0142990
+2 1.1442700 0.3235720
+3 0.4203770 0.7435070
P 1
- 1 0.1426570 1.0000000
+1 0.1426570 1.0000000
D 1
- 1 3.0000000 1.0000000
+1 3.0000 1.000000
D 1
- 1 0.7500000 1.0000000
+1 0.7500 1.000000
D 1
- 1 0.1875000 1.0000000
+1 0.1875 1.000000
F 1
- 1 0.7000000 1.0000000
+1 0.70000 1.000000
ARGON
S 6
- 1 28348.3000000 0.00182526
- 2 4257.6200000 0.01396860
- 3 969.8570000 0.06870730
- 4 273.2630000 0.23620400
- 5 87.3695000 0.48221400
- 6 29.6867000 0.34204300
+1 28348.3000000 0.00182526
+2 4257.6200000 0.01396860
+3 969.8570000 0.06870730
+4 273.2630000 0.23620400
+5 87.3695000 0.48221400
+6 29.6867000 0.34204300
S 6
- 1 575.8910000 -0.0021597
- 2 136.8160000 -0.0290775
- 3 43.8098000 -0.1108270
- 4 16.2094000 0.0276999
- 5 6.4608400 0.5776130
- 6 2.6511400 0.4886880
-P 6
- 1 575.8910000 0.0038066
- 2 136.8160000 0.0292305
- 3 43.8098000 0.1264670
- 4 16.2094000 0.3235100
- 5 6.4608400 0.4548960
- 6 2.6511400 0.2566300
+1 575.8910000 -0.00215972
+2 136.8160000 -0.02907750
+3 43.8098000 -0.11082700
+4 16.2094000 0.02769990
+5 6.4608400 0.57761300
+6 2.6511400 0.48868800
S 3
- 1 3.8602800 -0.2555920
- 2 1.4137300 0.0378066
- 3 0.5166460 1.0805600
-P 3
- 1 3.8602800 -0.0159197
- 2 1.4137300 0.3246460
- 3 0.5166460 0.7439900
+1 3.8602800 -0.2555920
+2 1.4137300 0.0378066
+3 0.5166460 1.0805600
S 1
- 1 0.1738880 1.0000000
+1 0.1738880 1.0000000
+P 6
+1 575.8910000 0.00380665
+2 136.8160000 0.02923050
+3 43.8098000 0.12646700
+4 16.2094000 0.32351000
+5 6.4608400 0.45489600
+6 2.6511400 0.25663000
+P 3
+1 3.8602800 -0.01591970
+2 1.4137300 0.32464600
+3 0.5166460 0.74399000
P 1
- 1 0.1738880 1.0000000
+1 0.1738880 1.0000000
D 1
- 1 3.4000000 1.0000000
+1 3.4000 1.000000
D 1
- 1 0.8500000 1.0000000
+1 0.8500 1.000000
D 1
- 1 0.2125000 1.0000000
+1 0.2125 1.000000
F 1
- 1 0.8500000 1.0000000
-
-
+1 0.85000 1.000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-31g_star b/data/basis/6-31g_star
index 12291b80..05a38f42 100644
--- a/data/basis/6-31g_star
+++ b/data/basis/6-31g_star
@@ -1,1169 +1,1536 @@
-HYDROGEN
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-31G*
+! Description: 6-31G + polarization on heavy atoms
+! Role: orbital
+! Version: 1 (Data from Gaussian 09/GAMESS)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
S 3
- 1 18.7311370 0.03349460
- 2 2.8253937 0.23472695
- 3 0.6401217 0.81375733
+1 0.1873113696E+02 0.3349460434E-01
+2 0.2825394365E+01 0.2347269535E+00
+3 0.6401216923E+00 0.8137573261E+00
S 1
- 1 0.1612778 1.0000000
+1 0.1612777588E+00 1.0000000
HELIUM
S 3
- 1 38.4216340 0.0237660
- 2 5.7780300 0.1546790
- 3 1.2417740 0.4696300
+1 0.3842163400E+02 0.4013973935E-01
+2 0.5778030000E+01 0.2612460970E+00
+3 0.1241774000E+01 0.7931846246E+00
S 1
- 1 0.2979640 1.0000000
+1 0.2979640000E+00 1.0000000
LITHIUM
S 6
- 1 642.4189200 0.0021426
- 2 96.7985150 0.0162089
- 3 22.0911210 0.0773156
- 4 6.2010703 0.2457860
- 5 1.9351177 0.4701890
- 6 0.6367358 0.3454708
+1 0.6424189150E+03 0.2142607810E-02
+2 0.9679851530E+02 0.1620887150E-01
+3 0.2209112120E+02 0.7731557250E-01
+4 0.6201070250E+01 0.2457860520E+00
+5 0.1935117680E+01 0.4701890040E+00
+6 0.6367357890E+00 0.3454708450E+00
S 3
- 1 2.3249184 -0.0350917
- 2 0.6324306 -0.1912328
- 3 0.0790534 1.0839878
-P 3
- 1 2.3249184 0.0089415
- 2 0.6324306 0.1410095
- 3 0.0790534 0.9453637
+1 0.2324918408E+01 -0.3509174574E-01
+2 0.6324303556E+00 -0.1912328431E+00
+3 0.7905343475E-01 0.1083987795E+01
S 1
- 1 0.0359620 1.0000000
+1 0.3596197175E-01 0.1000000000E+01
+P 3
+1 0.2324918408E+01 0.8941508043E-02
+2 0.6324303556E+00 0.1410094640E+00
+3 0.7905343475E-01 0.9453636953E+00
P 1
- 1 0.0359620 1.0000000
+1 0.3596197175E-01 0.1000000000E+01
D 1
- 1 0.2000000 1.0000000
+1 0.2000000000E+00 1.0000000
BERYLLIUM
S 6
- 1 1264.5857000 0.0019448
- 2 189.9368100 0.0148351
- 3 43.1590890 0.0720906
- 4 12.0986630 0.2371542
- 5 3.8063232 0.4691987
- 6 1.2728903 0.3565202
+1 0.1264585690E+04 0.1944757590E-02
+2 0.1899368060E+03 0.1483505200E-01
+3 0.4315908900E+02 0.7209054629E-01
+4 0.1209866270E+02 0.2371541500E+00
+5 0.3806323220E+01 0.4691986519E+00
+6 0.1272890300E+01 0.3565202279E+00
S 3
- 1 3.1964631 -0.1126487
- 2 0.7478133 -0.2295064
- 3 0.2199663 1.1869167
-P 3
- 1 3.1964631 0.0559802
- 2 0.7478133 0.2615506
- 3 0.2199663 0.7939723
+1 0.3196463098E+01 -0.1126487285E+00
+2 0.7478133038E+00 -0.2295064079E+00
+3 0.2199663302E+00 0.1186916764E+01
S 1
- 1 0.0823099 1.0000000
+1 0.8230990070E-01 0.1000000000E+01
+P 3
+1 0.3196463098E+01 0.5598019980E-01
+2 0.7478133038E+00 0.2615506110E+00
+3 0.2199663302E+00 0.7939723389E+00
P 1
- 1 0.0823099 1.0000000
+1 0.8230990070E-01 0.1000000000E+01
D 1
- 1 0.4000000 1.0000000
+1 0.4000000000E+00 1.0000000
BORON
S 6
- 1 2068.8823000 0.0018663
- 2 310.6495700 0.0142515
- 3 70.6830330 0.0695516
- 4 19.8610800 0.2325729
- 5 6.2993048 0.4670787
- 6 2.1270270 0.3634314
+1 0.2068882250E+04 0.1866274590E-02
+2 0.3106495700E+03 0.1425148170E-01
+3 0.7068303300E+02 0.6955161850E-01
+4 0.1986108030E+02 0.2325729330E+00
+5 0.6299304840E+01 0.4670787120E+00
+6 0.2127026970E+01 0.3634314400E+00
S 3
- 1 4.7279710 -0.1303938
- 2 1.1903377 -0.1307889
- 3 0.3594117 1.1309444
-P 3
- 1 4.7279710 0.0745976
- 2 1.1903377 0.3078467
- 3 0.3594117 0.7434568
+1 0.4727971071E+01 -0.1303937974E+00
+2 0.1190337736E+01 -0.1307889514E+00
+3 0.3594116829E+00 0.1130944484E+01
S 1
- 1 0.1267512 1.0000000
+1 0.1267512469E+00 0.1000000000E+01
+P 3
+1 0.4727971071E+01 0.7459757992E-01
+2 0.1190337736E+01 0.3078466771E+00
+3 0.3594116829E+00 0.7434568342E+00
P 1
- 1 0.1267512 1.0000000
+1 0.1267512469E+00 0.1000000000E+01
D 1
- 1 0.6000000 1.0000000
+1 0.6000000000E+00 1.0000000
CARBON
S 6
- 1 3047.5249000 0.0018347
- 2 457.3695100 0.0140373
- 3 103.9486900 0.0688426
- 4 29.2101550 0.2321844
- 5 9.2866630 0.4679413
- 6 3.1639270 0.3623120
+1 0.3047524880E+04 0.1834737132E-02
+2 0.4573695180E+03 0.1403732281E-01
+3 0.1039486850E+03 0.6884262226E-01
+4 0.2921015530E+02 0.2321844432E+00
+5 0.9286662960E+01 0.4679413484E+00
+6 0.3163926960E+01 0.3623119853E+00
S 3
- 1 7.8682724 -0.1193324
- 2 1.8812885 -0.1608542
- 3 0.5442493 1.1434564
-P 3
- 1 7.8682724 0.0689991
- 2 1.8812885 0.3164240
- 3 0.5442493 0.7443083
+1 0.7868272350E+01 -0.1193324198E+00
+2 0.1881288540E+01 -0.1608541517E+00
+3 0.5442492580E+00 0.1143456438E+01
S 1
- 1 0.1687144 1.0000000
+1 0.1687144782E+00 0.1000000000E+01
+P 3
+1 0.7868272350E+01 0.6899906659E-01
+2 0.1881288540E+01 0.3164239610E+00
+3 0.5442492580E+00 0.7443082909E+00
P 1
- 1 0.1687144 1.0000000
+1 0.1687144782E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
NITROGEN
S 6
- 1 4173.5110000 0.0018348
- 2 627.4579000 0.0139950
- 3 142.9021000 0.0685870
- 4 40.2343300 0.2322410
- 5 12.8202100 0.4690700
- 6 4.3904370 0.3604550
+1 0.4173511460E+04 0.1834772160E-02
+2 0.6274579110E+03 0.1399462700E-01
+3 0.1429020930E+03 0.6858655181E-01
+4 0.4023432930E+02 0.2322408730E+00
+5 0.1282021290E+02 0.4690699481E+00
+6 0.4390437010E+01 0.3604551991E+00
S 3
- 1 11.6263580 -0.1149610
- 2 2.7162800 -0.1691180
- 3 0.7722180 1.1458520
-P 3
- 1 11.6263580 0.0675800
- 2 2.7162800 0.3239070
- 3 0.7722180 0.7408950
+1 0.1162636186E+02 -0.1149611817E+00
+2 0.2716279807E+01 -0.1691174786E+00
+3 0.7722183966E+00 0.1145851947E+01
S 1
- 1 0.2120313 1.0000000
+1 0.2120314975E+00 0.1000000000E+01
+P 3
+1 0.1162636186E+02 0.6757974388E-01
+2 0.2716279807E+01 0.3239072959E+00
+3 0.7722183966E+00 0.7408951398E+00
P 1
- 1 0.2120313 1.0000000
+1 0.2120314975E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
OXYGEN
S 6
- 1 5484.6717000 0.0018311
- 2 825.2349500 0.0139501
- 3 188.0469600 0.0684451
- 4 52.9645000 0.2327143
- 5 16.8975700 0.4701930
- 6 5.7996353 0.3585209
+1 0.5484671660E+04 0.1831074430E-02
+2 0.8252349460E+03 0.1395017220E-01
+3 0.1880469580E+03 0.6844507810E-01
+4 0.5296450000E+02 0.2327143360E+00
+5 0.1689757040E+02 0.4701928980E+00
+6 0.5799635340E+01 0.3585208530E+00
S 3
- 1 15.5396160 -0.1107775
- 2 3.5999336 -0.1480263
- 3 1.0137618 1.1307670
-P 3
- 1 15.5396160 0.0708743
- 2 3.5999336 0.3397528
- 3 1.0137618 0.7271586
+1 0.1553961625E+02 -0.1107775495E+00
+2 0.3599933586E+01 -0.1480262627E+00
+3 0.1013761750E+01 0.1130767015E+01
S 1
- 1 0.2700058 1.0000000
+1 0.2700058226E+00 0.1000000000E+01
+P 3
+1 0.1553961625E+02 0.7087426823E-01
+2 0.3599933586E+01 0.3397528391E+00
+3 0.1013761750E+01 0.7271585773E+00
P 1
- 1 0.2700058 1.0000000
+1 0.2700058226E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
FLUORINE
S 6
- 1 7001.7130900 0.0018196169
- 2 1051.3660900 0.0139160796
- 3 239.2856900 0.0684053245
- 4 67.3974453 0.233185760
- 5 21.5199573 0.471267439
- 6 7.40310130 0.356618546
+1 0.7001713090E+04 0.1819616901E-02
+2 0.1051366090E+04 0.1391607961E-01
+3 0.2392856900E+03 0.6840532453E-01
+4 0.6739744530E+02 0.2331857601E+00
+5 0.2151995730E+02 0.4712674392E+00
+6 0.7403101300E+01 0.3566185462E+00
S 3
- 1 20.8479528 -0.1085070
- 2 4.8083083 -0.1464517
- 3 1.3440699 1.1286886
-P 3
- 1 20.8479528 0.0716287
- 2 4.8083083 0.3459121
- 3 1.3440699 0.7224700
+1 0.2084795280E+02 -0.1085069751E+00
+2 0.4808308340E+01 -0.1464516581E+00
+3 0.1344069860E+01 0.1128688581E+01
S 1
- 1 0.3581514 1.0000000
+1 0.3581513930E+00 0.1000000000E+01
+P 3
+1 0.2084795280E+02 0.7162872424E-01
+2 0.4808308340E+01 0.3459121027E+00
+3 0.1344069860E+01 0.7224699564E+00
P 1
- 1 0.3581514 1.0000000
+1 0.3581513930E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
NEON
S 6
- 1 8425.8515300 0.0018843481
- 2 1268.5194000 0.0143368994
- 3 289.6214140 0.0701096233
- 4 81.8590040 0.2373732660
- 5 26.2515079 0.4730071260
- 6 9.09472051 0.3484012410
+1 0.8425851530E+04 0.1884348050E-02
+2 0.1268519400E+04 0.1433689940E-01
+3 0.2896214140E+03 0.7010962331E-01
+4 0.8185900400E+02 0.2373732660E+00
+5 0.2625150790E+02 0.4730071261E+00
+6 0.9094720510E+01 0.3484012410E+00
S 3
- 1 26.5321310 -0.1071183
- 2 6.1017550 -0.1461638
- 3 1.6962715 1.1277735
-P 3
- 1 26.5321310 0.0719096
- 2 6.1017550 0.3495134
- 3 1.6962715 0.7199405
+1 0.2653213100E+02 -0.1071182872E+00
+2 0.6101755010E+01 -0.1461638213E+00
+3 0.1696271530E+01 0.1127773503E+01
S 1
- 1 0.4458187 1.0000000
+1 0.4458187000E+00 0.1000000000E+01
+P 3
+1 0.2653213100E+02 0.7190958851E-01
+2 0.6101755010E+01 0.3495133720E+00
+3 0.1696271530E+01 0.7199405121E+00
P 1
- 1 0.4458187 1.0000000
+1 0.4458187000E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
SODIUM
S 6
- 1 9993.2000000 0.0019377
- 2 1499.8900000 0.0148070
- 3 341.9510000 0.0727060
- 4 94.6797000 0.2526290
- 5 29.7345000 0.4932420
- 6 10.0063000 0.3131690
+1 0.9993200000E+04 0.1937659277E-02
+2 0.1499890000E+04 0.1480699448E-01
+3 0.3419510000E+03 0.7270547288E-01
+4 0.9467960000E+02 0.2526289058E+00
+5 0.2973450000E+02 0.4932418160E+00
+6 0.1000630000E+02 0.3131688832E+00
S 6
- 1 150.9630000 -0.0035421
- 2 35.5878000 -0.0439590
- 3 11.1683000 -0.1097521
- 4 3.9020100 0.1873980
- 5 1.3817700 0.6466990
- 6 0.4663820 0.3060580
-P 6
- 1 150.9630000 0.0050017
- 2 35.5878000 0.0355110
- 3 11.1683000 0.1428250
- 4 3.9020100 0.3386200
- 5 1.3817700 0.4515790
- 6 0.4663820 0.2732710
+1 0.1509630000E+03 -0.3542083504E-02
+2 0.3558780000E+02 -0.4395884348E-01
+3 0.1116830000E+02 -0.1097521086E+00
+4 0.3902010000E+01 0.1873981854E+00
+5 0.1381770000E+01 0.6466996397E+00
+6 0.4663820000E+00 0.3060583027E+00
S 3
- 1 0.4979660 -0.2485030
- 2 0.0843530 -0.1317040
- 3 0.0666350 1.2335200
-P 3
- 1 0.4979660 -0.0230230
- 2 0.0843530 0.9503590
- 3 0.0666350 0.0598580
+1 0.4979660000E+00 -0.2485031593E+00
+2 0.8435290000E-01 -0.1317040844E+00
+3 0.6663500000E-01 0.1233520791E+01
S 1
- 1 0.0259544 1.0000000
+1 0.2595440000E-01 0.1000000000E+01
+P 6
+1 0.1509630000E+03 0.5001659710E-02
+2 0.3558780000E+02 0.3551089794E-01
+3 0.1116830000E+02 0.1428249917E+00
+4 0.3902010000E+01 0.3386199803E+00
+5 0.1381770000E+01 0.4515789738E+00
+6 0.4663820000E+00 0.2732709841E+00
+P 3
+1 0.4979660000E+00 -0.2302250043E-01
+2 0.8435290000E-01 0.9503590176E+00
+3 0.6663500000E-01 0.5985790111E-01
P 1
- 1 0.0259544 1.0000000
+1 0.2595440000E-01 0.1000000000E+01
D 1
- 1 0.1750000 1.0000000
+1 0.1750000000E+00 1.0000000
MAGNESIUM
S 6
- 1 11722.8000000 0.0019778
- 2 1759.9300000 0.0151140
- 3 400.8460000 0.0739110
- 4 112.8070000 0.2491910
- 5 35.9997000 0.4879280
- 6 12.1828000 0.3196620
+1 0.1172280000E+05 0.1977829317E-02
+2 0.1759930000E+04 0.1511399478E-01
+3 0.4008460000E+03 0.7391077448E-01
+4 0.1128070000E+03 0.2491909140E+00
+5 0.3599970000E+02 0.4879278316E+00
+6 0.1218280000E+02 0.3196618896E+00
S 6
- 1 189.1800000 -0.0032372
- 2 45.2119000 -0.0410080
- 3 14.3563000 -0.1126000
- 4 5.1388600 0.1486330
- 5 1.9065200 0.6164970
- 6 0.7058870 0.3648290
-P 6
- 1 189.1800000 0.0049281
- 2 45.2119000 0.0349890
- 3 14.3563000 0.1407250
- 4 5.1388600 0.3336420
- 5 1.9065200 0.4449400
- 6 0.7058870 0.2692540
+1 0.1891800000E+03 -0.3237170471E-02
+2 0.4521190000E+02 -0.4100790597E-01
+3 0.1435630000E+02 -0.1126000164E+00
+4 0.5138860000E+01 0.1486330216E+00
+5 0.1906520000E+01 0.6164970898E+00
+6 0.7058870000E+00 0.3648290531E+00
S 3
- 1 0.9293400 -0.2122900
- 2 0.2690350 -0.1079850
- 3 0.1173790 1.1758400
-P 3
- 1 0.9293400 -0.0224190
- 2 0.2690350 0.1922700
- 3 0.1173790 0.8461810
+1 0.9293400000E+00 -0.2122908985E+00
+2 0.2690350000E+00 -0.1079854570E+00
+3 0.1173790000E+00 0.1175844977E+01
S 1
- 1 0.0421061 1.0000000
+1 0.4210610000E-01 0.1000000000E+01
+P 6
+1 0.1891800000E+03 0.4928129921E-02
+2 0.4521190000E+02 0.3498879944E-01
+3 0.1435630000E+02 0.1407249977E+00
+4 0.5138860000E+01 0.3336419947E+00
+5 0.1906520000E+01 0.4449399929E+00
+6 0.7058870000E+00 0.2692539957E+00
+P 3
+1 0.9293400000E+00 -0.2241918123E-01
+2 0.2690350000E+00 0.1922708390E+00
+3 0.1173790000E+00 0.8461802916E+00
P 1
- 1 0.0421061 1.0000000
+1 0.4210610000E-01 0.1000000000E+01
D 1
- 1 0.1750000 1.0000000
+1 0.1750000000E+00 1.0000000
ALUMINUM
S 6
- 1 13983.1000000 0.00194267
- 2 2098.7500000 0.0148599
- 3 477.7050000 0.0728494
- 4 134.3600000 0.2468300
- 5 42.8709000 0.4872580
- 6 14.5189000 0.3234960
+1 0.1398310000E+05 0.1942669947E-02
+2 0.2098750000E+04 0.1485989959E-01
+3 0.4777050000E+03 0.7284939800E-01
+4 0.1343600000E+03 0.2468299932E+00
+5 0.4287090000E+02 0.4872579866E+00
+6 0.1451890000E+02 0.3234959911E+00
S 6
- 1 239.6680000 -0.0029262
- 2 57.4419000 -0.0374080
- 3 18.2859000 -0.1144870
- 4 6.5991400 0.1156350
- 5 2.4904900 0.6125950
- 6 0.9445400 0.3937990
-P 6
- 1 239.6680000 0.0046029
- 2 57.4419000 0.0331990
- 3 18.2859000 0.1362820
- 4 6.5991400 0.3304760
- 5 2.4904900 0.4491460
- 6 0.9445400 0.2657040
+1 0.2396680000E+03 -0.2926190028E-02
+2 0.5744190000E+02 -0.3740830036E-01
+3 0.1828590000E+02 -0.1144870011E+00
+4 0.6599140000E+01 0.1156350011E+00
+5 0.2490490000E+01 0.6125950058E+00
+6 0.9445450000E+00 0.3937990037E+00
S 3
- 1 1.2779000 -0.2276060
- 2 0.3975900 0.0014458
- 3 0.1600950 1.0927900
-P 3
- 1 1.2779000 -0.0175130
- 2 0.3975900 0.2445330
- 3 0.1600950 0.8049340
+1 0.1277900000E+01 -0.2276069245E+00
+2 0.3975900000E+00 0.1445835873E-02
+3 0.1600950000E+00 0.1092794439E+01
S 1
- 1 0.0556577 1.0000000
+1 0.5565770000E-01 0.1000000000E+01
+P 6
+1 0.2396680000E+03 0.4602845582E-02
+2 0.5744190000E+02 0.3319896813E-01
+3 0.1828590000E+02 0.1362818692E+00
+4 0.6599140000E+01 0.3304756828E+00
+5 0.2490490000E+01 0.4491455689E+00
+6 0.9445450000E+00 0.2657037450E+00
+P 3
+1 0.1277900000E+01 -0.1751260189E-01
+2 0.3975900000E+00 0.2445330264E+00
+3 0.1600950000E+00 0.8049340867E+00
P 1
- 1 0.0556577 1.0000000
+1 0.5565770000E-01 0.1000000000E+01
D 1
- 1 0.3250000 1.0000000
+1 0.3250000000E+00 1.0000000
SILICON
S 6
- 1 16115.9000000 0.00195948
- 2 2425.5800000 0.01492880
- 3 553.8670000 0.07284780
- 4 156.3400000 0.24613000
- 5 50.0683000 0.48591400
- 6 17.0178000 0.32500200
+1 0.1611590000E+05 0.1959480216E-02
+2 0.2425580000E+04 0.1492880164E-01
+3 0.5538670000E+03 0.7284780801E-01
+4 0.1563400000E+03 0.2461300271E+00
+5 0.5006830000E+02 0.4859140535E+00
+6 0.1701780000E+02 0.3250020358E+00
S 6
- 1 292.7180000 -0.0027809
- 2 69.8731000 -0.0357146
- 3 22.3363000 -0.1149850
- 4 8.1503900 0.0935634
- 5 3.1345800 0.6030170
- 6 1.2254300 0.4189590
-P 6
- 1 292.7180000 0.0044383
- 2 69.8731000 0.0326679
- 3 22.3363000 0.1347210
- 4 8.1503900 0.3286780
- 5 3.1345800 0.4496400
- 6 1.2254300 0.2613720
+1 0.2927180000E+03 -0.2780941415E-02
+2 0.6987310000E+02 -0.3571461817E-01
+3 0.2233630000E+02 -0.1149850585E+00
+4 0.8150390000E+01 0.9356344760E-01
+5 0.3134580000E+01 0.6030173068E+00
+6 0.1225430000E+01 0.4189592131E+00
S 3
- 1 1.7273800 -0.2446300
- 2 0.5729220 0.0043157
- 3 0.2221920 1.0981800
-P 3
- 1 1.7273800 -0.0177951
- 2 0.5729220 0.2535390
- 3 0.2221920 0.8006690
+1 0.1727380000E+01 -0.2446310042E+00
+2 0.5729220000E+00 0.4315737717E-02
+3 0.2221920000E+00 0.1098184508E+01
S 1
- 1 0.0778369 1.0000000
+1 0.7783690000E-01 0.1000000000E+01
+P 6
+1 0.2927180000E+03 0.4438264521E-02
+2 0.6987310000E+02 0.3266793328E-01
+3 0.2233630000E+02 0.1347211372E+00
+4 0.8150390000E+01 0.3286783348E+00
+5 0.3134580000E+01 0.4496404580E+00
+6 0.1225430000E+01 0.2613722662E+00
+P 3
+1 0.1727380000E+01 -0.1779510605E-01
+2 0.5729220000E+00 0.2535390863E+00
+3 0.2221920000E+00 0.8006692724E+00
P 1
- 1 0.0778369 1.0000000
+1 0.7783690000E-01 0.1000000000E+01
D 1
- 1 0.4500000 1.0000000
+1 0.4500000000E+00 1.0000000
PHOSPHORUS
S 6
- 1 19413.3000000 0.0018516
- 2 2909.4200000 0.0142062
- 3 661.3640000 0.0699995
- 4 185.7590000 0.2400790
- 5 59.1943000 0.4847620
- 6 20.0310000 0.3352000
+1 0.1941330000E+05 0.1851598923E-02
+2 0.2909420000E+04 0.1420619174E-01
+3 0.6613640000E+03 0.6999945928E-01
+4 0.1857590000E+03 0.2400788603E+00
+5 0.5919430000E+02 0.4847617180E+00
+6 0.2003100000E+02 0.3351998050E+00
S 6
- 1 339.4780000 -0.0027822
- 2 81.0101000 -0.0360499
- 3 25.8780000 -0.1166310
- 4 9.4522100 0.0968328
- 5 3.6656600 0.6144180
- 6 1.4674600 0.4037980
-P 6
- 1 339.4780000 0.0045646
- 2 81.0101000 0.0336936
- 3 25.8780000 0.1397550
- 4 9.4522100 0.3393620
- 5 3.6656600 0.4509210
- 6 1.4674600 0.2385860
+1 0.3394780000E+03 -0.2782170105E-02
+2 0.8101010000E+02 -0.3604990135E-01
+3 0.2587800000E+02 -0.1166310044E+00
+4 0.9452210000E+01 0.9683280364E-01
+5 0.3665660000E+01 0.6144180231E+00
+6 0.1467460000E+01 0.4037980152E+00
S 3
- 1 2.1562300 -0.2529230
- 2 0.7489970 0.0328517
- 3 0.2831450 1.0812500
-P 3
- 1 2.1562300 -0.0177653
- 2 0.7489970 0.2740580
- 3 0.2831450 0.7854210
+1 0.2156230000E+01 -0.2529241139E+00
+2 0.7489970000E+00 0.3285184468E-01
+3 0.2831450000E+00 0.1081254762E+01
S 1
- 1 0.0998317 1.0000000
+1 0.9983170000E-01 0.1000000000E+01
+P 6
+1 0.3394780000E+03 0.4564616191E-02
+2 0.8101010000E+02 0.3369357188E-01
+3 0.2587800000E+02 0.1397548834E+00
+4 0.9452210000E+01 0.3393617168E+00
+5 0.3665660000E+01 0.4509206237E+00
+6 0.1467460000E+01 0.2385858009E+00
+P 3
+1 0.2156230000E+01 -0.1776531273E-01
+2 0.7489970000E+00 0.2740581964E+00
+3 0.2831450000E+00 0.7854215630E+00
P 1
- 1 0.0998317 1.0000000
+1 0.9983170000E-01 0.1000000000E+01
D 1
- 1 0.5500000 1.0000000
+1 0.5500000000E+00 1.0000000
SULFUR
S 6
- 1 21917.1000000 0.0018690
- 2 3301.4900000 0.0142300
- 3 754.1460000 0.0696960
- 4 212.7110000 0.2384870
- 5 67.9896000 0.4833070
- 6 23.0515000 0.3380740
+1 0.2191710000E+05 0.1869240849E-02
+2 0.3301490000E+04 0.1423030646E-01
+3 0.7541460000E+03 0.6969623166E-01
+4 0.2127110000E+03 0.2384871083E+00
+5 0.6798960000E+02 0.4833072195E+00
+6 0.2305150000E+02 0.3380741536E+00
S 6
- 1 423.7350000 -0.0023767
- 2 100.7100000 -0.0316930
- 3 32.1599000 -0.1133170
- 4 11.8079000 0.0560900
- 5 4.6311000 0.5922550
- 6 1.8702500 0.4550060
-P 6
- 1 423.7350000 0.0040610
- 2 100.7100000 0.0306810
- 3 32.1599000 0.1304520
- 4 11.8079000 0.3272050
- 5 4.6311000 0.4528510
- 6 1.8702500 0.2560420
+1 0.4237350000E+03 -0.2376770499E-02
+2 0.1007100000E+03 -0.3169300665E-01
+3 0.3215990000E+02 -0.1133170238E+00
+4 0.1180790000E+02 0.5609001177E-01
+5 0.4631100000E+01 0.5922551243E+00
+6 0.1870250000E+01 0.4550060955E+00
S 3
- 1 2.6158400 -0.2503740
- 2 0.9221670 0.0669570
- 3 0.3412870 1.0545100
-P 3
- 1 2.6158400 -0.0145110
- 2 0.9221670 0.3102630
- 3 0.3412870 0.7544830
+1 0.2615840000E+01 -0.2503731142E+00
+2 0.9221670000E+00 0.6695676310E-01
+3 0.3412870000E+00 0.1054506269E+01
S 1
- 1 0.1171670 1.0000000
+1 0.1171670000E+00 0.1000000000E+01
+P 6
+1 0.4237350000E+03 0.4061009982E-02
+2 0.1007100000E+03 0.3068129986E-01
+3 0.3215990000E+02 0.1304519994E+00
+4 0.1180790000E+02 0.3272049985E+00
+5 0.4631100000E+01 0.4528509980E+00
+6 0.1870250000E+01 0.2560419989E+00
+P 3
+1 0.2615840000E+01 -0.1451048955E-01
+2 0.9221670000E+00 0.3102627765E+00
+3 0.3412870000E+00 0.7544824565E+00
P 1
- 1 0.1171670 1.0000000
+1 0.1171670000E+00 0.1000000000E+01
D 1
- 1 0.6500000 1.0000000
+1 0.6500000000E+00 1.0000000
CHLORINE
S 6
- 1 25180.1000000 0.0018330
- 2 3780.3500000 0.0140340
- 3 860.4740000 0.0690970
- 4 242.1450000 0.2374520
- 5 77.3349000 0.4830340
- 6 26.2470000 0.3398560
+1 0.2518010000E+05 0.1832959848E-02
+2 0.3780350000E+04 0.1403419883E-01
+3 0.8604740000E+03 0.6909739426E-01
+4 0.2421450000E+03 0.2374519803E+00
+5 0.7733490000E+02 0.4830339599E+00
+6 0.2624700000E+02 0.3398559718E+00
S 6
- 1 491.7650000 -0.0022974
- 2 116.9840000 -0.0307140
- 3 37.4153000 -0.1125280
- 4 13.7834000 0.0450160
- 5 5.4521500 0.5893530
- 6 2.2258800 0.4652060
-P 6
- 1 491.7650000 0.0039894
- 2 116.9840000 0.0303180
- 3 37.4153000 0.1298800
- 4 13.7834000 0.3279510
- 5 5.4521500 0.4535270
- 6 2.2258800 0.2521540
+1 0.4917650000E+03 -0.2297391417E-02
+2 0.1169840000E+03 -0.3071371894E-01
+3 0.3741530000E+02 -0.1125280694E+00
+4 0.1378340000E+02 0.4501632776E-01
+5 0.5452150000E+01 0.5893533634E+00
+6 0.2225880000E+01 0.4652062868E+00
S 3
- 1 3.1864900 -0.2518300
- 2 1.1442700 0.0615890
- 3 0.4203770 1.0601800
-P 3
- 1 3.1864900 -0.0142990
- 2 1.1442700 0.3235720
- 3 0.4203770 0.7435070
+1 0.3186490000E+01 -0.2518280280E+00
+2 0.1144270000E+01 0.6158925141E-01
+3 0.4203770000E+00 0.1060184328E+01
S 1
- 1 0.1426570 1.0000000
+1 0.1426570000E+00 0.1000000000E+01
+P 6
+1 0.4917650000E+03 0.3989400879E-02
+2 0.1169840000E+03 0.3031770668E-01
+3 0.3741530000E+02 0.1298800286E+00
+4 0.1378340000E+02 0.3279510723E+00
+5 0.5452150000E+01 0.4535271000E+00
+6 0.2225880000E+01 0.2521540556E+00
+P 3
+1 0.3186490000E+01 -0.1429931472E-01
+2 0.1144270000E+01 0.3235723331E+00
+3 0.4203770000E+00 0.7435077653E+00
P 1
- 1 0.1426570 1.0000000
+1 0.1426570000E+00 0.1000000000E+01
D 1
- 1 0.7500000 1.0000000
+1 0.7500000000E+00 1.0000000
ARGON
S 6
- 1 28348.3000000 0.00182526
- 2 4257.6200000 0.01396860
- 3 969.8570000 0.06870730
- 4 273.2630000 0.23620400
- 5 87.3695000 0.48221400
- 6 29.6867000 0.34204300
+1 0.2834830000E+05 0.1825260192E-02
+2 0.4257620000E+04 0.1396860147E-01
+3 0.9698570000E+03 0.6870730723E-01
+4 0.2732630000E+03 0.2362040249E+00
+5 0.8736950000E+02 0.4822140508E+00
+6 0.2968670000E+02 0.3420430360E+00
S 6
- 1 575.8910000 -0.0021597
- 2 136.8160000 -0.0290775
- 3 43.8098000 -0.1108270
- 4 16.2094000 0.0276999
- 5 6.4608400 0.5776130
- 6 2.6511400 0.4886880
-P 6
- 1 575.8910000 0.0038066
- 2 136.8160000 0.0292305
- 3 43.8098000 0.1264670
- 4 16.2094000 0.3235100
- 5 6.4608400 0.4548960
- 6 2.6511400 0.2566300
+1 0.5758910000E+03 -0.2159720895E-02
+2 0.1368160000E+03 -0.2907751206E-01
+3 0.4380980000E+02 -0.1108270460E+00
+4 0.1620940000E+02 0.2769991148E-01
+5 0.6460840000E+01 0.5776132395E+00
+6 0.2651140000E+01 0.4886882026E+00
S 3
- 1 3.8602800 -0.2555920
- 2 1.4137300 0.0378066
- 3 0.5166460 1.0805600
-P 3
- 1 3.8602800 -0.0159197
- 2 1.4137300 0.3246460
- 3 0.5166460 0.7439900
+1 0.3860280000E+01 -0.2555929604E+00
+2 0.1413730000E+01 0.3780674206E-01
+3 0.5166460000E+00 0.1080564060E+01
S 1
- 1 0.1738880 1.0000000
+1 0.1738880000E+00 0.1000000000E+01
+P 6
+1 0.5758910000E+03 0.3806649842E-02
+2 0.1368160000E+03 0.2923049879E-01
+3 0.4380980000E+02 0.1264669948E+00
+4 0.1620940000E+02 0.3235099866E+00
+5 0.6460840000E+01 0.4548959811E+00
+6 0.2651140000E+01 0.2566299894E+00
+P 3
+1 0.3860280000E+01 -0.1591969040E-01
+2 0.1413730000E+01 0.3246458042E+00
+3 0.5166460000E+00 0.7439895512E+00
P 1
- 1 0.1738880 1.0000000
+1 0.1738880000E+00 0.1000000000E+01
D 1
- 1 0.8500000 1.0000000
+1 0.8500000000E+00 1.0000000
POTASSIUM
S 6
- 1 31594.4200000 1.828010E-03
- 2 4744.3300000 1.399403E-02
- 3 1080.4190000 6.887129E-02
- 4 304.2338000 2.369760E-01
- 5 97.2458600 4.829040E-01
- 6 33.0249500 3.404795E-01
+1 0.3159442000E+05 0.1828009922E-02
+2 0.4744330000E+04 0.1399402940E-01
+3 0.1080419000E+04 0.6887128707E-01
+4 0.3042338000E+03 0.2369759899E+00
+5 0.9724586000E+02 0.4829039794E+00
+6 0.3302495000E+02 0.3404794855E+00
S 6
- 1 622.7625000 -0.0025030
- 2 147.8839000 -0.0331555
- 3 47.3273500 -0.1226387
- 4 17.5149500 0.0535364
- 5 6.9227220 0.6193860
- 6 2.7682770 0.4345878
-P 6
- 1 622.7625000 0.0040946
- 2 147.8839000 0.0314520
- 3 47.3273500 0.1351558
- 4 17.5149500 0.3390500
- 5 6.9227220 0.4629455
- 6 2.7682770 0.2242638
+1 0.6227625000E+03 -0.2502975932E-02
+2 0.1478839000E+03 -0.3315549910E-01
+3 0.4732735000E+02 -0.1226386967E+00
+4 0.1751495000E+02 0.5353642855E-01
+5 0.6922722000E+01 0.6193859832E+00
+6 0.2768277000E+01 0.4345877882E+00
S 6
- 1 11.8480200 0.0127769
- 2 4.0792110 0.2098767
- 3 1.7634810 -0.0030953
- 4 0.7889270 -0.5593884
- 5 0.3503870 -0.5134760
- 6 0.1463440 -0.0659803
-P 6
- 1 11.8480200 -0.0122138
- 2 4.0792110 -0.0069005
- 3 1.7634810 0.2007466
- 4 0.7889270 0.4281332
- 5 0.3503870 0.3970156
- 6 0.1463440 0.1104718
+1 0.1184802000E+02 0.1277689027E-01
+2 0.4079211000E+01 0.2098767044E+00
+3 0.1763481000E+01 -0.3095274065E-02
+4 0.7889270000E+00 -0.5593884117E+00
+5 0.3503870000E+00 -0.5134760107E+00
+6 0.1463440000E+00 -0.6598035138E-01
S 3
- 1 0.7168010 -0.0523777
- 2 0.2337410 -0.2798503
- 3 0.0386750 1.1415470
-P 3
- 1 0.7168010 0.0316430
- 2 0.2337410 -0.0404616
- 3 0.0386750 1.0120290
+1 0.7168010000E+00 -0.5237766157E-01
+2 0.2337410000E+00 -0.2798499878E+00
+3 0.3867500000E-01 0.1141545727E+01
S 1
- 1 0.0165210 1.0000000
+1 0.1652100000E-01 0.1000000000E+01
+P 6
+1 0.6227625000E+03 0.4094636754E-02
+2 0.1478839000E+03 0.3145198811E-01
+3 0.4732735000E+02 0.1351557919E+00
+4 0.1751495000E+02 0.3390499796E+00
+5 0.6922722000E+01 0.4629454722E+00
+6 0.2768277000E+01 0.2242637865E+00
+P 6
+1 0.1184802000E+02 -0.1221377161E-01
+2 0.4079211000E+01 -0.6900537911E-02
+3 0.1763481000E+01 0.2007466265E+00
+4 0.7889270000E+00 0.4281332565E+00
+5 0.3503870000E+00 0.3970156524E+00
+6 0.1463440000E+00 0.1104718146E+00
+P 3
+1 0.7168010000E+00 0.3164300053E-01
+2 0.2337410000E+00 -0.4046160068E-01
+3 0.3867500000E-01 0.1012029017E+01
P 1
- 1 0.0165210 1.0000000
+1 0.1652100000E-01 0.1000000000E+01
+D 3
+1 0.9029078000E+01 0.8747672000E-01
+2 0.2285045000E+01 0.3795635000E+00
+3 0.6638920000E+00 0.7180393000E+00
D 1
- 1 0.2000000 1.0000000
+1 0.1793890000E+00 1.0000000
+D 1
+1 0.4485000000E-01 1.0000000
CALCIUM
S 6
- 1 35264.8600000 1.813501E-03
- 2 5295.5030000 1.388493E-02
- 3 1206.0200000 6.836162E-02
- 4 339.6839000 2.356188E-01
- 5 108.6264000 4.820639E-01
- 6 36.9210300 3.429819E-01
+1 0.3526486000E+05 0.1813501124E-02
+2 0.5295503000E+04 0.1388493095E-01
+3 0.1206020000E+04 0.6836162469E-01
+4 0.3396839000E+03 0.2356188162E+00
+5 0.1086264000E+03 0.4820639331E+00
+6 0.3692103000E+02 0.3429819235E+00
S 6
- 1 706.3096000 0.0024482
- 2 167.8187000 0.0324150
- 3 53.8255800 0.1226219
- 4 20.0163800 -0.0431696
- 5 7.9702790 -0.6126995
- 6 3.2120590 -0.4487540
-P 6
- 1 706.3096000 0.0040204
- 2 167.8187000 0.0310060
- 3 53.8255800 0.1337279
- 4 20.0163800 0.3367983
- 5 7.9702790 0.4631281
- 6 3.2120590 0.2257532
+1 0.7063096000E+03 0.2448225082E-02
+2 0.1678187000E+03 0.3241504109E-01
+3 0.5382558000E+02 0.1226219041E+00
+4 0.2001638000E+02 -0.4316965145E-01
+5 0.7970279000E+01 -0.6126995206E+00
+6 0.3212059000E+01 -0.4487540151E+00
S 6
- 1 14.1951800 0.0108450
- 2 4.8808280 0.2088333
- 3 2.1603900 0.0315034
- 4 0.9878990 -0.5526518
- 5 0.4495170 -0.5437997
- 6 0.1873870 -0.0666934
-P 6
- 1 14.1951800 -0.0128962
- 2 4.8808280 -0.0102520
- 3 2.1603900 0.1959781
- 4 0.9878990 0.4357933
- 5 0.4495170 0.3996452
- 6 0.1873870 0.0971364
+1 0.1419518000E+02 0.1084500055E-01
+2 0.4880828000E+01 0.2088333107E+00
+3 0.2160390000E+01 0.3150338161E-01
+4 0.9878990000E+00 -0.5526518282E+00
+5 0.4495170000E+00 -0.5437997277E+00
+6 0.1873870000E+00 -0.6669342340E-01
S 3
- 1 1.0322710 -0.0443972
- 2 0.3811710 -0.3284563
- 3 0.0651310 1.1630100
-P 3
- 1 1.0322710 -0.4298621
- 2 0.3811710 0.0069358
- 3 0.0651310 0.9705933
+1 0.1032271000E+01 -0.4439718086E-01
+2 0.3811710000E+00 -0.3284561584E+00
+3 0.6513100000E-01 0.1163009499E+01
S 1
- 1 0.0260100 1.0000000
+1 0.2601000000E-01 0.1000000000E+01
+P 6
+1 0.7063096000E+03 0.4020370978E-02
+2 0.1678187000E+03 0.3100600983E-01
+3 0.5382558000E+02 0.1337278993E+00
+4 0.2001638000E+02 0.3367982982E+00
+5 0.7970279000E+01 0.4631280975E+00
+6 0.3212059000E+01 0.2257531988E+00
+P 6
+1 0.1419518000E+02 -0.1289621138E-01
+2 0.4880828000E+01 -0.1025198110E-01
+3 0.2160390000E+01 0.1959781209E+00
+4 0.9878990000E+00 0.4357933466E+00
+5 0.4495170000E+00 0.3996452427E+00
+6 0.1873870000E+00 0.9713637038E-01
+P 3
+1 0.1032271000E+01 -0.4298620974E+00
+2 0.3811710000E+00 0.6935828957E-02
+3 0.6513100000E-01 0.9705932940E+00
P 1
- 1 0.0260100 1.0000000
+1 0.2601000000E-01 0.1000000000E+01
+D 3
+1 0.1011067000E+02 0.8747672000E-01
+2 0.2558769000E+01 0.3795635000E+00
+3 0.7434200000E+00 0.7180393000E+00
D 1
- 1 0.2000000 1.0000000
+1 0.2008780000E+00 1.0000000
+D 1
+1 0.5020000000E-01 1.0000000
SCANDIUM
S 6
- 1 39088.9800000 1.803263E-03
- 2 5869.7920000 1.380769E-02
- 3 1336.9100000 6.800396E-02
- 4 376.6031000 2.347099E-01
- 5 120.4679000 4.815690E-01
- 6 40.9803200 3.445652E-01
+1 0.3908898000E+05 0.1803262955E-02
+2 0.5869792000E+04 0.1380768965E-01
+3 0.1336910000E+04 0.6800395829E-01
+4 0.3766031000E+03 0.2347098941E+00
+5 0.1204679000E+03 0.4815689879E+00
+6 0.4098032000E+02 0.3445651913E+00
S 6
- 1 786.2852000 0.0024519
- 2 186.8870000 0.0325958
- 3 60.0093500 0.1238242
- 4 22.2588300 -0.0435989
- 5 8.8851490 -0.6177181
- 6 3.6092110 -0.4432823
-P 6
- 1 786.2852000 0.0040395
- 2 186.8870000 0.0312257
- 3 60.0093500 0.1349833
- 4 22.2588300 0.3424793
- 5 8.8851490 0.4623113
- 6 3.6092110 0.2177524
+1 0.7862852000E+03 0.2451863032E-02
+2 0.1868870000E+03 0.3259579042E-01
+3 0.6000935000E+02 0.1238242016E+00
+4 0.2225883000E+02 -0.4359890057E-01
+5 0.8885149000E+01 -0.6177181080E+00
+6 0.3609211000E+01 -0.4432823058E+00
S 6
- 1 29.8435500 -0.0025863
- 2 9.5423830 0.0718842
- 3 4.0567900 0.2503260
- 4 1.7047030 -0.2991003
- 5 0.7062340 -0.7446818
- 6 0.2795360 -0.1799776
-P 6
- 1 29.8435500 -0.0060967
- 2 9.5423830 -0.0262888
- 3 4.0567900 0.0509100
- 4 1.7047030 0.3798097
- 5 0.7062340 0.5170883
- 6 0.2795360 0.1829772
+1 0.2984355000E+02 -0.2586302031E-02
+2 0.9542383000E+01 0.7188424085E-01
+3 0.4056790000E+01 0.2503260030E+00
+4 0.1704703000E+01 -0.2991003035E+00
+5 0.7062340000E+00 -0.7446818088E+00
+6 0.2795360000E+00 -0.1799776021E+00
S 3
- 1 1.0656090 0.0648298
- 2 0.4259330 0.3253756
- 3 0.0763200 -1.1708060
-P 3
- 1 1.0656090 -0.2938440
- 2 0.4259330 0.0923532
- 3 0.0763200 0.9847930
+1 0.1065609000E+01 0.6482978223E-01
+2 0.4259330000E+00 0.3253756112E+00
+3 0.7632000000E-01 -0.1170806040E+01
S 1
- 1 0.0295940 1.0000000
+1 0.2959400000E-01 0.1000000000E+01
+P 6
+1 0.7862852000E+03 0.4039529691E-02
+2 0.1868870000E+03 0.3122569761E-01
+3 0.6000935000E+02 0.1349832897E+00
+4 0.2225883000E+02 0.3424792738E+00
+5 0.8885149000E+01 0.4623112646E+00
+6 0.3609211000E+01 0.2177523833E+00
+P 6
+1 0.2984355000E+02 -0.6096652719E-02
+2 0.9542383000E+01 -0.2628884310E-01
+3 0.4056790000E+01 0.5091001601E-01
+4 0.1704703000E+01 0.3798097448E+00
+5 0.7062340000E+00 0.5170883610E+00
+6 0.2795360000E+00 0.1829772216E+00
+P 3
+1 0.1065609000E+01 -0.2938439989E+00
+2 0.4259330000E+00 0.9235322967E-01
+3 0.7632000000E-01 0.9847929965E+00
P 1
- 1 0.0295940 1.0000000
+1 0.2959400000E-01 0.1000000000E+01
D 3
- 1 11.1470100 8.747672E-02
- 2 2.8210430 3.795635E-01
- 3 0.8196200 7.180393E-01
+1 0.1114701000E+02 0.8747672298E-01
+2 0.2821043000E+01 0.3795635129E+00
+3 0.8196200000E+00 0.7180393244E+00
D 1
- 1 0.2214680 1.0000000
+1 0.2214680000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
TITANIUM
S 6
- 1 43152.9500000 1.791872E-03
- 2 6479.5710000 1.372392E-02
- 3 1475.6750000 6.762830E-02
- 4 415.6991000 2.337642E-01
- 5 133.0006000 4.810696E-01
- 6 45.2722200 3.462280E-01
+1 0.4315295000E+05 0.1791871976E-02
+2 0.6479571000E+04 0.1372391982E-01
+3 0.1475675000E+04 0.6762829911E-01
+4 0.4156991000E+03 0.2337641969E+00
+5 0.1330006000E+03 0.4810695937E+00
+6 0.4527222000E+02 0.3462279954E+00
S 6
- 1 874.6826000 0.0024310
- 2 207.9785000 0.0323303
- 3 66.8791800 0.1242520
- 4 24.8734700 -0.0390390
- 5 9.9684410 -0.6171789
- 6 4.0638260 -0.4473097
-P 6
- 1 874.6826000 0.0040177
- 2 207.9785000 0.0311397
- 3 66.8791800 0.1349077
- 4 24.8734700 0.3431672
- 5 9.9684410 0.4625760
- 6 4.0638260 0.2154603
+1 0.8746826000E+03 0.2431008053E-02
+2 0.2079785000E+03 0.3233027071E-01
+3 0.6687918000E+02 0.1242520027E+00
+4 0.2487347000E+02 -0.3903905085E-01
+5 0.9968441000E+01 -0.6171789135E+00
+6 0.4063826000E+01 -0.4473097098E+00
S 6
- 1 33.6436300 -0.0029404
- 2 10.8756500 0.0716310
- 3 4.6282250 0.2528915
- 4 1.9501260 -0.2966401
- 5 0.8094520 -0.7432215
- 6 0.3204740 -0.1853520
-P 6
- 1 33.6436300 -0.0063116
- 2 10.8756500 -0.0269764
- 3 4.6282250 0.0531685
- 4 1.9501260 0.3845549
- 5 0.8094520 0.5127662
- 6 0.3204740 0.1811135
+1 0.3364363000E+02 -0.2940357957E-02
+2 0.1087565000E+02 0.7163102894E-01
+3 0.4628225000E+01 0.2528914963E+00
+4 0.1950126000E+01 -0.2966400956E+00
+5 0.8094520000E+00 -0.7432214890E+00
+6 0.3204740000E+00 -0.1853519973E+00
S 3
- 1 1.2241480 0.0635147
- 2 0.4842630 0.3151404
- 3 0.0840960 -1.1625950
-P 3
- 1 1.2241480 -0.2112070
- 2 0.4842630 0.0777200
- 3 0.0840960 0.9898214
+1 0.1224148000E+01 0.6351460717E-01
+2 0.4842630000E+00 0.3151401875E+00
+3 0.8409600000E-01 -0.1162594216E+01
S 1
- 1 0.0320360 1.0000000
+1 0.3203600000E-01 0.1000000000E+01
+P 6
+1 0.8746826000E+03 0.4017679296E-02
+2 0.2079785000E+03 0.3113966230E-01
+3 0.6687918000E+02 0.1349077100E+00
+4 0.2487347000E+02 0.3431672253E+00
+5 0.9968441000E+01 0.4625760341E+00
+6 0.4063826000E+01 0.2154603159E+00
+P 6
+1 0.3364363000E+02 -0.6311620001E-02
+2 0.1087565000E+02 -0.2697638000E-01
+3 0.4628225000E+01 0.5316847001E-01
+4 0.1950126000E+01 0.3845549000E+00
+5 0.8094520000E+00 0.5127662001E+00
+6 0.3204740000E+00 0.1811135000E+00
+P 3
+1 0.1224148000E+01 -0.2112070099E+00
+2 0.4842630000E+00 0.7771998364E-01
+3 0.8409600000E-01 0.9898214464E+00
P 1
- 1 0.0320360 1.0000000
+1 0.3203600000E-01 0.1000000000E+01
D 3
- 1 13.6908500 8.589418E-02
- 2 3.5131540 3.784671E-01
- 3 1.0404340 7.161239E-01
+1 0.1369085000E+02 0.8589417880E-01
+2 0.3513154000E+01 0.3784670947E+00
+3 0.1040434000E+01 0.7161238900E+00
D 1
- 1 0.2869620 1.0000000
+1 0.2869620000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
VANADIUM
S 6
- 1 47354.3300000 1.784513E-03
- 2 7110.7870000 1.366754E-02
- 3 1619.5910000 6.736122E-02
- 4 456.3379000 2.330552E-01
- 5 146.0606000 4.806316E-01
- 6 49.7579100 3.474802E-01
+1 0.4735433000E+05 0.1784512997E-02
+2 0.7110787000E+04 0.1366753998E-01
+3 0.1619591000E+04 0.6736121989E-01
+4 0.4563379000E+03 0.2330551996E+00
+5 0.1460606000E+03 0.4806315992E+00
+6 0.4975791000E+02 0.3474801994E+00
S 6
- 1 968.1484000 0.0024106
- 2 230.2821000 0.0320724
- 3 74.1459100 0.1245942
- 4 27.6410700 -0.0348218
- 5 11.1147500 -0.6167374
- 6 4.5431130 -0.4509844
-P 6
- 1 968.1484000 0.0039950
- 2 230.2821000 0.0310406
- 3 74.1459100 0.1347747
- 4 27.6410700 0.3437279
- 5 11.1147500 0.4628759
- 6 4.5431130 0.2135547
+1 0.9681484000E+03 0.2410599011E-02
+2 0.2302821000E+03 0.3207243014E-01
+3 0.7414591000E+02 0.1245942006E+00
+4 0.2764107000E+02 -0.3482177015E-01
+5 0.1111475000E+02 -0.6167374027E+00
+6 0.4543113000E+01 -0.4509844020E+00
S 6
- 1 37.6405000 -0.0032332
- 2 12.2823800 0.0713074
- 3 5.2333660 0.2543820
- 4 2.2089500 -0.2933887
- 5 0.9178800 -0.7415695
- 6 0.3634120 -0.1909410
-P 6
- 1 37.6405000 -0.0064941
- 2 12.2823800 -0.0275345
- 3 5.2333660 0.0551628
- 4 2.2089500 0.3879672
- 5 0.9178800 0.5090258
- 6 0.3634120 0.1803840
+1 0.3764050000E+02 -0.3233199384E-02
+2 0.1228238000E+02 0.7130744847E-01
+3 0.5233366000E+01 0.2543820302E+00
+4 0.2208950000E+01 -0.2933887348E+00
+5 0.9178800000E+00 -0.7415695881E+00
+6 0.3634120000E+00 -0.1909410227E+00
S 3
- 1 1.3927810 0.0613970
- 2 0.5439130 0.3061130
- 3 0.0914760 -1.1548900
-P 3
- 1 1.3927810 -0.1891265
- 2 0.5439130 0.0800545
- 3 0.0914760 0.9877399
+1 0.1392781000E+01 0.6139702133E-01
+2 0.5439130000E+00 0.3061129568E+00
+3 0.9147600000E-01 -0.1154889837E+01
S 1
- 1 0.0343120 1.0000000
+1 0.3431200000E-01 0.1000000000E+01
+P 6
+1 0.9681484000E+03 0.3995005174E-02
+2 0.2302821000E+03 0.3104061135E-01
+3 0.7414591000E+02 0.1347747059E+00
+4 0.2764107000E+02 0.3437279150E+00
+5 0.1111475000E+02 0.4628759202E+00
+6 0.4543113000E+01 0.2135547093E+00
+P 6
+1 0.3764050000E+02 -0.6494056098E-02
+2 0.1228238000E+02 -0.2753453042E-01
+3 0.5233366000E+01 0.5516284083E-01
+4 0.2208950000E+01 0.3879672059E+00
+5 0.9178800000E+00 0.5090258077E+00
+6 0.3634120000E+00 0.1803840027E+00
+P 3
+1 0.1392781000E+01 -0.1891264918E+00
+2 0.5439130000E+00 0.8005452654E-01
+3 0.9147600000E-01 0.9877398574E+00
P 1
- 1 0.0343120 1.0000000
+1 0.3431200000E-01 0.1000000000E+01
D 3
- 1 16.0502500 8.599899E-02
- 2 4.1600630 3.802996E-01
- 3 1.2432650 7.127659E-01
+1 0.1605025000E+02 0.8599899166E-01
+2 0.4160063000E+01 0.3802996074E+00
+3 0.1243265000E+01 0.7127659138E+00
D 1
- 1 0.3442770 1.0000000
+1 0.3442770000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
CHROMIUM
S 6
- 1 51789.8100000 1.776182E-03
- 2 7776.8490000 1.360476E-02
- 3 1771.3850000 6.706925E-02
- 4 499.1588000 2.323104E-01
- 5 159.7982000 4.802410E-01
- 6 54.4702100 3.487653E-01
+1 0.5178981000E+05 0.1776181956E-02
+2 0.7776849000E+04 0.1360475966E-01
+3 0.1771385000E+04 0.6706924832E-01
+4 0.4991588000E+03 0.2323103942E+00
+5 0.1597982000E+03 0.4802409880E+00
+6 0.5447021000E+02 0.3487652913E+00
S 6
- 1 1064.3280000 0.0023997
- 2 253.2138000 0.0319489
- 3 81.6092400 0.1250868
- 4 30.4819300 -0.0322187
- 5 12.2943900 -0.6172284
- 6 5.0377220 -0.4525936
-P 6
- 1 1064.3280000 0.0039870
- 2 253.2138000 0.0310466
- 3 81.6092400 0.1350518
- 4 30.4819300 0.3448865
- 5 12.2943900 0.4628571
- 6 5.0377220 0.2110426
+1 0.1064328000E+04 0.2399669027E-02
+2 0.2532138000E+03 0.3194886035E-01
+3 0.8160924000E+02 0.1250868014E+00
+4 0.3048193000E+02 -0.3221866036E-01
+5 0.1229439000E+02 -0.6172284069E+00
+6 0.5037722000E+01 -0.4525936050E+00
S 6
- 1 41.5629100 -0.0034542
- 2 13.6762700 0.0721843
- 3 5.8443900 0.2544820
- 4 2.4716090 -0.2934534
- 5 1.0283080 -0.7385455
- 6 0.4072500 -0.1947157
-P 6
- 1 41.5629100 -0.0067225
- 2 13.6762700 -0.0280647
- 3 5.8443900 0.0582003
- 4 2.4716090 0.3916988
- 5 1.0283080 0.5047823
- 6 0.4072500 0.1790290
+1 0.4156291000E+02 -0.3454215978E-02
+2 0.1367627000E+02 0.7218427953E-01
+3 0.5844390000E+01 0.2544819984E+00
+4 0.2471609000E+01 -0.2934533981E+00
+5 0.1028308000E+01 -0.7385454952E+00
+6 0.4072500000E+00 -0.1947156987E+00
S 3
- 1 1.5714640 0.0589222
- 2 0.6055800 0.2976055
- 3 0.0985610 -1.1475060
-P 3
- 1 1.5714640 -0.1930100
- 2 0.6055800 0.0960562
- 3 0.0985610 0.9817609
+1 0.1571464000E+01 0.5892221460E-01
+2 0.6055800000E+00 0.2976056242E+00
+3 0.9856100000E-01 -0.1147506479E+01
S 1
- 1 0.0364590 1.0000000
+1 0.3645900000E-01 0.1000000000E+01
+P 6
+1 0.1064328000E+04 0.3986996969E-02
+2 0.2532138000E+03 0.3104661976E-01
+3 0.8160924000E+02 0.1350517989E+00
+4 0.3048193000E+02 0.3448864973E+00
+5 0.1229439000E+02 0.4628570964E+00
+6 0.5037722000E+01 0.2110425984E+00
+P 6
+1 0.4156291000E+02 -0.6722497017E-02
+2 0.1367627000E+02 -0.2806471007E-01
+3 0.5844390000E+01 0.5820028015E-01
+4 0.2471609000E+01 0.3916988010E+00
+5 0.1028308000E+01 0.5047823013E+00
+6 0.4072500000E+00 0.1790290005E+00
+P 3
+1 0.1571464000E+01 -0.1930100080E+00
+2 0.6055800000E+00 0.9605620398E-01
+3 0.9856100000E-01 0.9817609407E+00
P 1
- 1 0.0364590 1.0000000
+1 0.3645900000E-01 0.1000000000E+01
D 3
- 1 18.4193000 8.650816E-02
- 2 4.8126610 3.826699E-01
- 3 1.4464470 7.093772E-01
+1 0.1841930000E+02 0.8650816335E-01
+2 0.4812661000E+01 0.3826699148E+00
+3 0.1446447000E+01 0.7093772274E+00
D 1
- 1 0.4004130 1.0000000
+1 0.4004130000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
MANGANESE
S 6
- 1 56347.1400000 1.771580E-03
- 2 8460.9430000 1.357081E-02
- 3 1927.3250000 6.690605E-02
- 4 543.2343000 2.318541E-01
- 5 173.9905000 4.799046E-01
- 6 59.3600500 3.495737E-01
+1 0.5634714000E+05 0.1771579986E-02
+2 0.8460943000E+04 0.1357080989E-01
+3 0.1927325000E+04 0.6690604948E-01
+4 0.5432343000E+03 0.2318540982E+00
+5 0.1739905000E+03 0.4799045963E+00
+6 0.5936005000E+02 0.3495736973E+00
S 6
- 1 1165.4120000 0.0023888
- 2 277.3276000 0.0318171
- 3 89.4727800 0.1254670
- 4 33.4825600 -0.0295543
- 5 13.5403700 -0.6175160
- 6 5.5579720 -0.4544458
-P 6
- 1 1165.4120000 0.0039773
- 2 277.3276000 0.0310311
- 3 89.4727800 0.1351894
- 4 33.4825600 0.3457387
- 5 13.5403700 0.4629205
- 6 5.5579720 0.2090592
+1 0.1165412000E+04 0.2388751027E-02
+2 0.2773276000E+03 0.3181708036E-01
+3 0.8947278000E+02 0.1254670014E+00
+4 0.3348256000E+02 -0.2955431033E-01
+5 0.1354037000E+02 -0.6175160070E+00
+6 0.5557972000E+01 -0.4544458051E+00
S 6
- 1 45.8353200 -0.0036659
- 2 15.1877700 0.0723197
- 3 6.5007100 0.2544486
- 4 2.7515830 -0.2910380
- 5 1.1454040 -0.7359860
- 6 0.4536870 -0.1997617
-P 6
- 1 45.8353200 -0.0068876
- 2 15.1877700 -0.0284682
- 3 6.5007100 0.0603183
- 4 2.7515830 0.3938961
- 5 1.1454040 0.5013769
- 6 0.4536870 0.1792264
+1 0.4583532000E+02 -0.3665856137E-02
+2 0.1518777000E+02 0.7231971269E-01
+3 0.6500710000E+01 0.2544486095E+00
+4 0.2751583000E+01 -0.2910380108E+00
+5 0.1145404000E+01 -0.7359860274E+00
+6 0.4536870000E+00 -0.1997617074E+00
S 3
- 1 1.7579990 0.0562857
- 2 0.6670220 0.2897491
- 3 0.1051290 -1.1406530
-P 3
- 1 1.7579990 -0.5035024
- 2 0.6670220 0.2345011
- 3 0.1051290 0.9141257
+1 0.1757999000E+01 0.5628573186E-01
+2 0.6670220000E+00 0.2897491610E+00
+3 0.1051290000E+00 -0.1140653240E+01
S 1
- 1 0.0384180 1.0000000
+1 0.3841800000E-01 0.1000000000E+01
+P 6
+1 0.1165412000E+04 0.3977317926E-02
+2 0.2773276000E+03 0.3103111942E-01
+3 0.8947278000E+02 0.1351893975E+00
+4 0.3348256000E+02 0.3457386935E+00
+5 0.1354037000E+02 0.4629204913E+00
+6 0.5557972000E+01 0.2090591961E+00
+P 6
+1 0.4583532000E+02 -0.6887577902E-02
+2 0.1518777000E+02 -0.2846815959E-01
+3 0.6500710000E+01 0.6031831914E-01
+4 0.2751583000E+01 0.3938960944E+00
+5 0.1145404000E+01 0.5013768928E+00
+6 0.4536870000E+00 0.1792263974E+00
+P 3
+1 0.1757999000E+01 -0.5035023825E+00
+2 0.6670220000E+00 0.2345010919E+00
+3 0.1051290000E+00 0.9141256682E+00
P 1
- 1 0.0384180 1.0000000
+1 0.3841800000E-01 0.1000000000E+01
D 3
- 1 20.9435500 8.672702E-02
- 2 5.5104860 3.841883E-01
- 3 1.6650380 7.069071E-01
+1 0.2094355000E+02 0.8672702314E-01
+2 0.5510486000E+01 0.3841883139E+00
+3 0.1665038000E+01 0.7069071256E+00
D 1
- 1 0.4617330 1.0000000
+1 0.4617330000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
IRON
S 6
- 1 61132.6200000 1.766111E-03
- 2 9179.3420000 1.353038E-02
- 3 2090.8570000 6.673128E-02
- 4 589.2479000 2.314823E-01
- 5 188.7543000 4.797058E-01
- 6 64.4462900 3.501976E-01
+1 0.6113262000E+05 0.1766110976E-02
+2 0.9179342000E+04 0.1353037982E-01
+3 0.2090857000E+04 0.6673127910E-01
+4 0.5892479000E+03 0.2314822969E+00
+5 0.1887543000E+03 0.4797057935E+00
+6 0.6444629000E+02 0.3501975953E+00
S 6
- 1 1259.9800000 0.0024380
- 2 299.8761000 0.0322405
- 3 96.8491700 0.1265724
- 4 36.3102000 -0.0313990
- 5 14.7299600 -0.6207593
- 6 6.0660750 -0.4502914
-P 6
- 1 1259.9800000 0.0040280
- 2 299.8761000 0.0314465
- 3 96.8491700 0.1368317
- 4 36.3102000 0.3487236
- 5 14.7299600 0.4617931
- 6 6.0660750 0.2043058
+1 0.1259980000E+04 0.2438014027E-02
+2 0.2998761000E+03 0.3224048035E-01
+3 0.9684917000E+02 0.1265724014E+00
+4 0.3631020000E+02 -0.3139902035E-01
+5 0.1472996000E+02 -0.6207593068E+00
+6 0.6066075000E+01 -0.4502914050E+00
S 6
- 1 50.4348500 -0.0038733
- 2 16.8392900 0.0719660
- 3 7.1920860 0.2556591
- 4 3.0534200 -0.2882837
- 5 1.2736430 -0.7342822
- 6 0.5040910 -0.2049353
-P 6
- 1 50.4348500 -0.0070171
- 2 16.8392900 -0.0287766
- 3 7.1920860 0.0618138
- 4 3.0534200 0.3954946
- 5 1.2736430 0.4989059
- 6 0.5040910 0.1791251
+1 0.5043485000E+02 -0.3873255984E-02
+2 0.1683929000E+02 0.7196597971E-01
+3 0.7192086000E+01 0.2556590990E+00
+4 0.3053420000E+01 -0.2882836988E+00
+5 0.1273643000E+01 -0.7342821970E+00
+6 0.5040910000E+00 -0.2049352992E+00
S 3
- 1 1.9503160 0.0569487
- 2 0.7367210 0.2882915
- 3 0.1141770 -1.1381590
-P 3
- 1 1.9503160 -0.4593796
- 2 0.7367210 0.2852139
- 3 0.1141770 0.9076485
+1 0.1950316000E+01 0.5694869031E-01
+2 0.7367210000E+00 0.2882915015E+00
+3 0.1141770000E+00 -0.1138159006E+01
S 1
- 1 0.0411480 1.0000000
+1 0.4114800000E-01 0.1000000000E+01
+P 6
+1 0.1259980000E+04 0.4028018665E-02
+2 0.2998761000E+03 0.3144646739E-01
+3 0.9684917000E+02 0.1368316886E+00
+4 0.3631020000E+02 0.3487235710E+00
+5 0.1472996000E+02 0.4617930616E+00
+6 0.6066075000E+01 0.2043057830E+00
+P 6
+1 0.5043485000E+02 -0.7017127880E-02
+2 0.1683929000E+02 -0.2877659951E-01
+3 0.7192086000E+01 0.6181382895E-01
+4 0.3053420000E+01 0.3954945933E+00
+5 0.1273643000E+01 0.4989058915E+00
+6 0.5040910000E+00 0.1791250969E+00
+P 3
+1 0.1950316000E+01 -0.4593796163E+00
+2 0.7367210000E+00 0.2852139102E+00
+3 0.1141770000E+00 0.9076485323E+00
P 1
- 1 0.0411480 1.0000000
+1 0.4114800000E-01 0.1000000000E+01
D 3
- 1 23.1499400 8.876935E-02
- 2 6.1223680 3.896319E-01
- 3 1.8466010 7.014816E-01
+1 0.2314994000E+02 0.8876935479E-01
+2 0.6122368000E+01 0.3896319210E+00
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D 1
- 1 0.5043610 1.0000000
+1 0.5043610000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
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COBALT
S 6
- 1 66148.9900000 1.759787E-03
- 2 9933.0770000 1.348162E-02
- 3 2262.8160000 6.649342E-02
- 4 637.9154000 2.307939E-01
- 5 204.4122000 4.792919E-01
- 6 69.8253800 3.514097E-01
+1 0.6614899000E+05 0.1759787106E-02
+2 0.9933077000E+04 0.1348162081E-01
+3 0.2262816000E+04 0.6649342399E-01
+4 0.6379154000E+03 0.2307939139E+00
+5 0.2044122000E+03 0.4792919288E+00
+6 0.6982538000E+02 0.3514097211E+00
S 6
- 1 1378.8410000 0.0023763
- 2 328.2694000 0.0316745
- 3 106.0946000 0.1262888
- 4 39.8327500 -0.0258455
- 5 16.1862200 -0.6183491
- 6 6.6677880 -0.4567008
-P 6
- 1 1378.8410000 0.0039715
- 2 328.2694000 0.0310817
- 3 106.0946000 0.1357439
- 4 39.8327500 0.3476827
- 5 16.1862200 0.4626340
- 6 6.6677880 0.2051632
+1 0.1378841000E+04 0.2376276103E-02
+2 0.3282694000E+03 0.3167450137E-01
+3 0.1060946000E+03 0.1262888054E+00
+4 0.3983275000E+02 -0.2584552112E-01
+5 0.1618622000E+02 -0.6183491267E+00
+6 0.6667788000E+01 -0.4567008197E+00
S 6
- 1 54.5235500 -0.0039930
- 2 18.2978300 0.0740966
- 3 7.8673480 0.2542000
- 4 3.3405340 -0.2921657
- 5 1.3937560 -0.7318703
- 6 0.5513260 -0.2040784
-P 6
- 1 54.5235500 -0.0072908
- 2 18.2978300 -0.0292603
- 3 7.8673480 0.0656415
- 4 3.3405340 0.4000652
- 5 1.3937560 0.4950236
- 6 0.5513260 0.1758240
+1 0.5452355000E+02 -0.3993003860E-02
+2 0.1829783000E+02 0.7409662740E-01
+3 0.7867348000E+01 0.2541999911E+00
+4 0.3340534000E+01 -0.2921656898E+00
+5 0.1393756000E+01 -0.7318702744E+00
+6 0.5513260000E+00 -0.2040783929E+00
S 3
- 1 2.1519470 0.0537984
- 2 0.8110630 0.2759971
- 3 0.1210170 -1.1296920
-P 3
- 1 2.1519470 -0.2165496
- 2 0.8110630 0.1240488
- 3 0.1210170 0.9724064
+1 0.2151947000E+01 0.5379840456E-01
+2 0.8110630000E+00 0.2759969695E+00
+3 0.1210170000E+00 -0.1129691466E+01
S 1
- 1 0.0430370 1.0000000
+1 0.4303700000E-01 0.1000000000E+01
+P 6
+1 0.1378841000E+04 0.3971488140E-02
+2 0.3282694000E+03 0.3108174109E-01
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+4 0.3983275000E+02 0.3476827122E+00
+5 0.1618622000E+02 0.4626340163E+00
+6 0.6667788000E+01 0.2051632072E+00
+P 6
+1 0.5452355000E+02 -0.7290771623E-02
+2 0.1829783000E+02 -0.2926026849E-01
+3 0.7867348000E+01 0.6564149661E-01
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+5 0.1393756000E+01 0.4950235744E+00
+6 0.5513260000E+00 0.1758239909E+00
+P 3
+1 0.2151947000E+01 -0.2165495935E+00
+2 0.8110630000E+00 0.1240487963E+00
+3 0.1210170000E+00 0.9724063708E+00
P 1
- 1 0.0430370 1.0000000
+1 0.4303700000E-01 0.1000000000E+01
D 3
- 1 25.5930600 9.004748E-02
- 2 6.8009900 3.931703E-01
- 3 2.0516470 6.976844E-01
+1 0.2559306000E+02 0.9004748403E-01
+2 0.6800990000E+01 0.3931703176E+00
+3 0.2051647000E+01 0.6976844312E+00
D 1
- 1 0.5556710 1.0000000
+1 0.5556710000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
NICKEL
S 6
- 1 71396.3500000 1.753003E-03
- 2 10720.8400000 1.343122E-02
- 3 2442.1290000 6.627041E-02
- 4 688.4265000 2.302508E-01
- 5 220.6153000 4.790186E-01
- 6 75.3937300 3.523444E-01
+1 0.7139635000E+05 0.1753002902E-02
+2 0.1072084000E+05 0.1343121925E-01
+3 0.2442129000E+04 0.6627040631E-01
+4 0.6884265000E+03 0.2302507872E+00
+5 0.2206153000E+03 0.4790185733E+00
+6 0.7539373000E+02 0.3523443804E+00
S 6
- 1 1492.5320000 0.0023707
- 2 355.4013000 0.0316057
- 3 114.9534000 0.1266335
- 4 43.2204300 -0.0241704
- 5 17.5971000 -0.6187775
- 6 7.2577650 -0.4576770
-P 6
- 1 1492.5320000 0.0039676
- 2 355.4013000 0.0310948
- 3 114.9534000 0.1359517
- 4 43.2204300 0.3485136
- 5 17.5971000 0.4625498
- 6 7.2577650 0.2035186
+1 0.1492532000E+04 0.2370713841E-02
+2 0.3554013000E+03 0.3160565787E-01
+3 0.1149534000E+03 0.1266334915E+00
+4 0.4322043000E+02 -0.2417036837E-01
+5 0.1759710000E+02 -0.6187774584E+00
+6 0.7257765000E+01 -0.4576769692E+00
S 6
- 1 59.3526100 -0.0041620
- 2 20.0218100 0.0742511
- 3 8.6145610 0.2541360
- 4 3.6605310 -0.2903477
- 5 1.5281110 -0.7302121
- 6 0.6040570 -0.2076057
-P 6
- 1 59.3526100 -0.0074215
- 2 20.0218100 -0.0295341
- 3 8.6145610 0.0673185
- 4 3.6605310 0.4016660
- 5 1.5281110 0.4926623
- 6 0.6040570 0.1756893
+1 0.5935261000E+02 -0.4162002046E-02
+2 0.2002181000E+02 0.7425111082E-01
+3 0.8614561000E+01 0.2541360028E+00
+4 0.3660531000E+01 -0.2903477032E+00
+5 0.1528111000E+01 -0.7302121080E+00
+6 0.6040570000E+00 -0.2076057023E+00
S 3
- 1 2.3792760 0.0515789
- 2 0.8858390 0.2707611
- 3 0.1285290 -1.1247700
-P 3
- 1 2.3792760 -0.1887663
- 2 0.8858390 0.1015199
- 3 0.1285290 0.9790906
+1 0.2379276000E+01 0.5157890540E-01
+2 0.8858390000E+00 0.2707612333E+00
+3 0.1285290000E+00 -0.1124770554E+01
S 1
- 1 0.0451950 1.0000000
+1 0.4519500000E-01 0.1000000000E+01
+P 6
+1 0.1492532000E+04 0.3967554145E-02
+2 0.3554013000E+03 0.3109479114E-01
+3 0.1149534000E+03 0.1359517050E+00
+4 0.4322043000E+02 0.3485136127E+00
+5 0.1759710000E+02 0.4625498169E+00
+6 0.7257765000E+01 0.2035186074E+00
+P 6
+1 0.5935261000E+02 -0.7421451709E-02
+2 0.2002181000E+02 -0.2953409884E-01
+3 0.8614561000E+01 0.6731851736E-01
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+5 0.1528111000E+01 0.4926622807E+00
+6 0.6040570000E+00 0.1756892931E+00
+P 3
+1 0.2379276000E+01 -0.1887663036E+00
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+3 0.1285290000E+00 0.9790906185E+00
P 1
- 1 0.0451950 1.0000000
+1 0.4519500000E-01 0.1000000000E+01
D 3
- 1 28.1914700 9.098881E-02
- 2 7.5235840 3.958208E-01
- 3 2.2712280 6.947154E-01
+1 0.2819147000E+02 0.9098880504E-01
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+3 0.2271228000E+01 0.6947153621E+00
D 1
- 1 0.6116030 1.0000000
+1 0.6116030000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
COPPER
S 6
- 1 76794.3800000 1.748161E-03
- 2 11530.7000000 1.339602E-02
- 3 2626.5750000 6.610885E-02
- 4 740.4903000 2.298265E-01
- 5 237.3528000 4.787675E-01
- 6 81.1581800 3.530739E-01
+1 0.7679438000E+05 0.1748161083E-02
+2 0.1153070000E+05 0.1339602064E-01
+3 0.2626575000E+04 0.6610885315E-01
+4 0.7404903000E+03 0.2298265110E+00
+5 0.2373528000E+03 0.4787675228E+00
+6 0.8115818000E+02 0.3530739168E+00
S 6
- 1 1610.8140000 0.0023641
- 2 383.6367000 0.0315363
- 3 124.1733000 0.1269452
- 4 46.7467800 -0.0226284
- 5 19.0656900 -0.6192080
- 6 7.8715670 -0.4585393
-P 6
- 1 1610.8140000 0.0039633
- 2 383.6367000 0.0311022
- 3 124.1733000 0.1361350
- 4 46.7467800 0.3492914
- 5 19.0656900 0.4624780
- 6 7.8715670 0.2020102
+1 0.1610814000E+04 0.2364054998E-02
+2 0.3836367000E+03 0.3153634997E-01
+3 0.1241733000E+03 0.1269451999E+00
+4 0.4674678000E+02 -0.2262839998E-01
+5 0.1906569000E+02 -0.6192079994E+00
+6 0.7871567000E+01 -0.4585392996E+00
S 6
- 1 64.4573200 -0.0043311
- 2 21.8521200 0.0741231
- 3 9.4053430 0.2542108
- 4 3.9991680 -0.2874843
- 5 1.6702970 -0.7291436
- 6 0.6596270 -0.2113951
-P 6
- 1 64.4573200 -0.0075237
- 2 21.8521200 -0.0297569
- 3 9.4053430 0.0684965
- 4 3.9991680 0.4027141
- 5 1.6702970 0.4908490
- 6 0.6596270 0.1759268
+1 0.6445732000E+02 -0.4331075387E-02
+2 0.2185212000E+02 0.7412307662E-01
+3 0.9405343000E+01 0.2542108227E+00
+4 0.3999168000E+01 -0.2874843257E+00
+5 0.1670297000E+01 -0.7291436651E+00
+6 0.6596270000E+00 -0.2113951189E+00
S 3
- 1 2.6000880 0.0502758
- 2 0.9630940 0.2650040
- 3 0.1361610 -1.1201550
-P 3
- 1 2.6000880 -0.1702911
- 2 0.9630940 0.0931013
- 3 0.1361610 0.9814336
+1 0.2600088000E+01 0.5027577003E-01
+2 0.9630940000E+00 0.2650040002E+00
+3 0.1361610000E+00 -0.1120155001E+01
S 1
- 1 0.0473320 1.0000000
+1 0.4733200000E-01 0.1000000000E+01
+P 6
+1 0.1610814000E+04 0.3963306847E-02
+2 0.3836367000E+03 0.3110222880E-01
+3 0.1241733000E+03 0.1361349948E+00
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+5 0.1906569000E+02 0.4624779822E+00
+6 0.7871567000E+01 0.2020101922E+00
+P 6
+1 0.6445732000E+02 -0.7523724515E-02
+2 0.2185212000E+02 -0.2975686808E-01
+3 0.9405343000E+01 0.6849653559E-01
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+6 0.6596270000E+00 0.1759267887E+00
+P 3
+1 0.2600088000E+01 -0.1702910950E+00
+2 0.9630940000E+00 0.9310132728E-01
+3 0.1361610000E+00 0.9814335714E+00
P 1
- 1 0.0473320 1.0000000
+1 0.4733200000E-01 0.1000000000E+01
D 3
- 1 30.8534100 9.199905E-02
- 2 8.2649850 3.985021E-01
- 3 2.4953320 6.917897E-01
+1 0.3085341000E+02 0.9199905385E-01
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D 1
- 1 0.6676580 1.0000000
+1 0.6676580000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
ZINC
S 6
- 1 82400.9400000 1.743329E-03
- 2 12372.5500000 1.335966E-02
- 3 2818.3510000 6.594365E-02
- 4 794.5717000 2.294151E-01
- 5 254.7232000 4.785453E-01
- 6 87.1388000 3.537753E-01
+1 0.8240094000E+05 0.1743328988E-02
+2 0.1237255000E+05 0.1335965991E-01
+3 0.2818351000E+04 0.6594364956E-01
+4 0.7945717000E+03 0.2294150985E+00
+5 0.2547232000E+03 0.4785452968E+00
+6 0.8713880000E+02 0.3537752977E+00
S 6
- 1 1732.5690000 0.0023615
- 2 412.7149000 0.0315018
- 3 133.6780000 0.1272774
- 4 50.3858500 -0.0214593
- 5 20.5835800 -0.6197652
- 6 8.5059400 -0.4590180
-P 6
- 1 1732.5690000 0.0039631
- 2 412.7149000 0.0311341
- 3 133.6780000 0.1363931
- 4 50.3858500 0.3501266
- 5 20.5835800 0.4623179
- 6 8.5059400 0.2004995
+1 0.1732569000E+04 0.2361459089E-02
+2 0.4127149000E+03 0.3150177119E-01
+3 0.1336780000E+03 0.1272774048E+00
+4 0.5038585000E+02 -0.2145928081E-01
+5 0.2058358000E+02 -0.6197652235E+00
+6 0.8505940000E+01 -0.4590180174E+00
S 6
- 1 69.3649200 -0.0044401
- 2 23.6208200 0.0750525
- 3 10.1847100 0.2533111
- 4 4.3340820 -0.2881897
- 5 1.8109180 -0.7267052
- 6 0.7148410 -0.2133439
-P 6
- 1 69.3649200 -0.0076893
- 2 23.6208200 -0.0299798
- 3 10.1847100 0.0708241
- 4 4.3340820 0.4046141
- 5 1.8109180 0.4882325
- 6 0.7148410 0.1751970
+1 0.6936492000E+02 -0.4440098182E-02
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+6 0.7148410000E+00 -0.2133439088E+00
S 3
- 1 2.8238420 0.0489854
- 2 1.0395430 0.2592793
- 3 0.1432640 -1.1157110
-P 3
- 1 2.8238420 -0.1586763
- 2 1.0395430 0.0837933
- 3 0.1432640 0.9840547
+1 0.2823842000E+01 0.4898545031E-01
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S 1
- 1 0.0492960 1.0000000
+1 0.4929600000E-01 0.1000000000E+01
+P 6
+1 0.1732569000E+04 0.3963125053E-02
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+5 0.2058358000E+02 0.4623179062E+00
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+P 6
+1 0.6936492000E+02 -0.7689261805E-02
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+5 0.1810918000E+01 0.4882324876E+00
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+P 3
+1 0.2823842000E+01 -0.1586762981E+00
+2 0.1039543000E+01 0.8379326898E-01
+3 0.1432640000E+00 0.9840546881E+00
P 1
- 1 0.0492960 1.0000000
+1 0.4929600000E-01 0.1000000000E+01
D 3
- 1 33.7076400 9.262648E-02
- 2 9.0611060 4.002980E-01
- 3 2.7383830 6.896608E-01
+1 0.3370764000E+02 0.9262647815E-01
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D 1
- 1 0.7302940 1.0000000
+1 0.7302940000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
+GALLIUM
+S 6
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+2 0.1325606000E+05 0.1331136000E-01
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+6 0.9342593000E+02 0.3549154000E+00
+S 6
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+S 6
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+S 3
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+S 1
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+P 6
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+P 6
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+P 3
+1 0.1112438000E+01 -0.9151867000E-02
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+P 1
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+D 3
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+D 1
+1 0.9156600000E+00 1.0000000
+D 1
+1 0.2289000000E+00 1.0000000
+GERMANIUM
+S 6
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+S 6
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+S 6
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+S 3
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+S 1
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+P 6
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+2 0.4806599000E+03 0.3051218000E-01
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+4 0.5907914000E+02 0.3462496000E+00
+5 0.2422346000E+02 0.4635741000E+00
+6 0.1004418000E+02 0.2047879000E+00
+P 6
+1 0.8728112000E+02 -0.6893957000E-02
+2 0.3028230000E+02 -0.2954252000E-01
+3 0.1285367000E+02 0.5042291000E-01
+4 0.5587437000E+01 0.3699366000E+00
+5 0.2438461000E+01 0.4933147000E+00
+6 0.1040324000E+01 0.2116445000E+00
+P 3
+1 0.1344960000E+01 -0.1976804000E-01
+2 0.4436620000E+00 0.3028906000E+00
+3 0.1760820000E+00 0.7562828000E+00
+P 1
+1 0.6466500000E-01 0.1000000000E+01
+D 3
+1 0.4463105000E+02 0.8431036000E-01
+2 0.1220184000E+02 0.3847726000E+00
+3 0.3823423000E+01 0.7003323000E+00
+D 1
+1 0.1108831000E+01 1.0000000
+D 1
+1 0.2772000000E+00 1.0000000
+
+ARSENIC
+S 6
+1 0.1005955000E+06 0.1726750000E-02
+2 0.1510482000E+05 0.1323462000E-01
+3 0.3440884000E+04 0.6535848000E-01
+4 0.9703961000E+03 0.2278042000E+00
+5 0.3112852000E+03 0.4774525000E+00
+6 0.1066284000E+03 0.3567619000E+00
+S 6
+1 0.2166679000E+04 0.2271761000E-02
+2 0.5165414000E+03 0.3033475000E-01
+3 0.1678674000E+03 0.1259057000E+00
+4 0.6364638000E+02 -0.6687172000E-02
+5 0.2613673000E+02 -0.6065306000E+00
+6 0.1085439000E+02 -0.4823144000E+00
+S 6
+1 0.9506989000E+02 -0.5587423000E-02
+2 0.3318087000E+02 0.5632506000E-01
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+4 0.6153288000E+01 -0.1718349000E+00
+5 0.2721712000E+01 -0.7175645000E+00
+6 0.1185334000E+01 -0.3184598000E+00
+S 3
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+2 0.5513300000E+00 -0.1952737000E+00
+3 0.2227620000E+00 -0.9595400000E+00
+S 1
+1 0.8292300000E-01 0.1000000000E+01
+P 6
+1 0.2166679000E+04 0.3832156000E-02
+2 0.5165414000E+03 0.3023558000E-01
+3 0.1678674000E+03 0.1328632000E+00
+4 0.6364638000E+02 0.3447648000E+00
+5 0.2613673000E+02 0.4640368000E+00
+6 0.1085439000E+02 0.2064824000E+00
+P 6
+1 0.9506989000E+02 -0.6816583000E-02
+2 0.3318087000E+02 -0.2970303000E-01
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+4 0.6153288000E+01 0.3645042000E+00
+5 0.2721712000E+01 0.4945157000E+00
+6 0.1185334000E+01 0.2149830000E+00
+P 3
+1 0.1615315000E+01 -0.2574061000E-01
+2 0.5513300000E+00 0.3072764000E+00
+3 0.2227620000E+00 0.7537368000E+00
+P 1
+1 0.8292300000E-01 0.1000000000E+01
+D 3
+1 0.5030227000E+02 0.8144711000E-01
+2 0.1384166000E+02 0.3792908000E+00
+3 0.4393458000E+01 0.7040401000E+00
+D 1
+1 0.1310755000E+01 1.0000000
+D 1
+1 0.3277000000E+00 1.0000000
+
+SELENIUM
+S 6
+1 0.1070273000E+06 0.1722646000E-02
+2 0.1607076000E+05 0.1320324000E-01
+3 0.3661226000E+04 0.6520494000E-01
+4 0.1032673000E+04 0.2273787000E+00
+5 0.3313339000E+03 0.4771451000E+00
+6 0.1135470000E+03 0.3575553000E+00
+S 6
+1 0.2313540000E+04 0.2261924000E-02
+2 0.5516849000E+03 0.3019493000E-01
+3 0.1794401000E+03 0.1258828000E+00
+4 0.6813044000E+02 -0.4373809000E-02
+5 0.2803062000E+02 -0.6043277000E+00
+6 0.1166572000E+02 -0.4861200000E+00
+S 6
+1 0.1015754000E+03 -0.5752618000E-02
+2 0.3561545000E+02 0.5675608000E-01
+3 0.1513135000E+02 0.2651243000E+00
+4 0.6646923000E+01 -0.1670582000E+00
+5 0.2972805000E+01 -0.7188737000E+00
+6 0.1316707000E+01 -0.3221907000E+00
+S 3
+1 0.1846991000E+01 0.2823156000E+00
+2 0.6471590000E+00 -0.2129616000E+00
+3 0.2579870000E+00 -0.9545384000E+00
+S 1
+1 0.9410700000E-01 0.1000000000E+01
+P 6
+1 0.2313540000E+04 0.3818409000E-02
+2 0.5516849000E+03 0.3015145000E-01
+3 0.1794401000E+03 0.1325614000E+00
+4 0.6813044000E+02 0.3443419000E+00
+5 0.2803062000E+02 0.4639237000E+00
+6 0.1166572000E+02 0.2068198000E+00
+P 6
+1 0.1015754000E+03 -0.6942389000E-02
+2 0.3561545000E+02 -0.3014441000E-01
+3 0.1513135000E+02 0.4776411000E-01
+4 0.6646923000E+01 0.3663827000E+00
+5 0.2972805000E+01 0.4940086000E+00
+6 0.1316707000E+01 0.2100109000E+00
+P 3
+1 0.1846991000E+01 -0.2653920000E-01
+2 0.6471590000E+00 0.3357291000E+00
+3 0.2579870000E+00 0.7301815000E+00
+P 1
+1 0.9410700000E-01 0.1000000000E+01
+D 3
+1 0.5618544000E+02 0.7904963000E-01
+2 0.1554808000E+02 0.3746449000E+00
+3 0.4989394000E+01 0.7071645000E+00
+D 1
+1 0.1523844000E+01 1.0000000
+D 1
+1 0.3810000000E+00 1.0000000
+
+BROMINE
+S 6
+1 0.1137182000E+06 0.1717696000E-02
+2 0.1707444000E+05 0.1316744000E-01
+3 0.3889576000E+04 0.6504553000E-01
+4 0.1097096000E+04 0.2269505000E+00
+5 0.3520624000E+03 0.4768357000E+00
+6 0.1207002000E+03 0.3583677000E+00
+S 6
+1 0.2471138000E+04 0.2243687000E-02
+2 0.5893838000E+03 0.2994853000E-01
+3 0.1918738000E+03 0.1256009000E+00
+4 0.7295339000E+02 -0.9832786000E-03
+5 0.3005839000E+02 -0.6013141000E+00
+6 0.1252927000E+02 -0.4913983000E+00
+S 6
+1 0.1096411000E+03 -0.5975683000E-02
+2 0.3858948000E+02 0.5542122000E-01
+3 0.1637818000E+02 0.2681200000E+00
+4 0.7221836000E+01 -0.1543606000E+00
+5 0.3263697000E+01 -0.7206306000E+00
+6 0.1465499000E+01 -0.3316437000E+00
+S 3
+1 0.2103651000E+01 0.3029029000E+00
+2 0.7547050000E+00 -0.2152659000E+00
+3 0.3005140000E+00 -0.9633941000E+00
+S 1
+1 0.1090710000E+00 0.1000000000E+01
+P 6
+1 0.2471138000E+04 0.3790182000E-02
+2 0.5893838000E+03 0.2995979000E-01
+3 0.1918738000E+03 0.1318228000E+00
+4 0.7295339000E+02 0.3432708000E+00
+5 0.3005839000E+02 0.4642345000E+00
+6 0.1252927000E+02 0.2079387000E+00
+P 6
+1 0.1096411000E+03 -0.6907483000E-02
+2 0.3858948000E+02 -0.3041432000E-01
+3 0.1637818000E+02 0.4602725000E-01
+4 0.7221836000E+01 0.3650689000E+00
+5 0.3263697000E+01 0.4949232000E+00
+6 0.1465499000E+01 0.2090394000E+00
+P 3
+1 0.2103651000E+01 -0.2826714000E-01
+2 0.7547050000E+00 0.3503065000E+00
+3 0.3005140000E+00 0.7182446000E+00
+P 1
+1 0.1090710000E+00 0.1000000000E+01
+D 3
+1 0.6225514000E+02 0.7704229000E-01
+2 0.1731284000E+02 0.3707384000E+00
+3 0.5607915000E+01 0.7097628000E+00
+D 1
+1 0.1746486000E+01 1.0000000
+D 1
+1 0.4366000000E+00 1.0000000
+
+KRYPTON
+S 6
+1 0.1205524000E+06 0.1714050000E-02
+2 0.1810225000E+05 0.1313805000E-01
+3 0.4124126000E+04 0.6490006000E-01
+4 0.1163472000E+04 0.2265185000E+00
+5 0.3734612000E+03 0.4764961000E+00
+6 0.1280897000E+03 0.3591952000E+00
+S 6
+1 0.2634681000E+04 0.2225111000E-02
+2 0.6284533000E+03 0.2971122000E-01
+3 0.2047081000E+03 0.1253926000E+00
+4 0.7790827000E+02 0.1947058000E-02
+5 0.3213816000E+02 -0.5987388000E+00
+6 0.1341845000E+02 -0.4958972000E+00
+S 6
+1 0.1175107000E+03 -0.6157662000E-02
+2 0.4152553000E+02 0.5464841000E-01
+3 0.1765290000E+02 0.2706994000E+00
+4 0.7818313000E+01 -0.1426136000E+00
+5 0.3571775000E+01 -0.7216781000E+00
+6 0.1623750000E+01 -0.3412008000E+00
+S 3
+1 0.2374560000E+01 0.3251184000E+00
+2 0.8691930000E+00 -0.2141533000E+00
+3 0.3474730000E+00 -0.9755083000E+00
+S 1
+1 0.1264790000E+00 0.1000000000E+01
+P 6
+1 0.2634681000E+04 0.3761911000E-02
+2 0.6284533000E+03 0.2977531000E-01
+3 0.2047081000E+03 0.1311878000E+00
+4 0.7790827000E+02 0.3425019000E+00
+5 0.3213816000E+02 0.4644938000E+00
+6 0.1341845000E+02 0.2087284000E+00
+P 6
+1 0.1175107000E+03 -0.6922855000E-02
+2 0.4152553000E+02 -0.3069239000E-01
+3 0.1765290000E+02 0.4480260000E-01
+4 0.7818313000E+01 0.3636775000E+00
+5 0.3571775000E+01 0.4952412000E+00
+6 0.1623750000E+01 0.2086340000E+00
+P 3
+1 0.2374560000E+01 -0.3009554000E-01
+2 0.8691930000E+00 0.3598893000E+00
+3 0.3474730000E+00 0.7103098000E+00
+P 1
+1 0.1264790000E+00 0.1000000000E+01
+D 3
+1 0.6853888000E+02 0.7530705000E-01
+2 0.1914333000E+02 0.3673551000E+00
+3 0.6251213000E+01 0.7120146000E+00
+D 1
+1 0.1979236000E+01 1.0000000
+D 1
+1 0.4948000000E+00 1.0000000
+$END
\ No newline at end of file
diff --git a/data/basis/6-31g_star-Blaudeau b/data/basis/6-31g_star-Blaudeau
deleted file mode 100644
index b9484ed2..00000000
--- a/data/basis/6-31g_star-Blaudeau
+++ /dev/null
@@ -1,79 +0,0 @@
-POTASSIUM
-S 6
- 1 31478.7000000 0.00398387
- 2 4726.8900000 0.03050180
- 3 1075.4300000 0.15073800
- 4 303.3980000 0.51912900
- 5 98.3271000 1.03670000
- 6 33.6362000 0.76399000
-S 3
- 1 65.6392000 -0.2824260
- 2 7.3162600 1.6914900
- 3 2.8902600 1.2965300
-S 3
- 1 4.5459700 -0.00763436
- 2 0.7040410 0.0256357
- 3 0.2826690 0.0166069
-S 1
- 1 0.0290582 1.0000000
-S 1
- 1 0.0121116 1.0000000
-P 5
- 1 361.2250000 0.0209065
- 2 84.6702000 0.1504360
- 3 26.4691000 0.5544010
- 4 9.2658100 1.0409000
- 5 3.3423400 0.6782530
-P 3
- 1 1.6354600 0.2409020
- 2 0.8319680 0.2994240
- 3 0.4368420 0.4460790
-P 1
- 1 0.1798370 1.0000000
-D 3
- 1 10.0700000 0.0480790
- 2 2.5580000 0.2162930
- 3 0.7968000 0.4236910
-D 1
- 1 0.2350000 1.0000000
-
-CALCIUM
-S 6
- 1 35138.7000000 0.00394825
- 2 5276.4100000 0.0302342
- 3 1200.4700000 0.1495200
- 4 338.7180000 0.5159730
- 5 109.8540000 1.0339500
- 6 37.6089000 0.7693790
-S 3
- 1 73.1080000 -0.2826850
- 2 8.2407700 1.6796100
- 3 3.2959800 1.2803800
-S 3
- 1 5.2341800 -0.00768686
- 2 0.8418720 0.02538240
- 3 0.3651030 0.01651220
-S 1
- 1 0.0512224 1.0000000
-S 1
- 1 0.0198250 1.0000000
-P 5
- 1 413.1130000 0.0203270
- 2 96.9358000 0.1473030
- 3 30.3722000 0.5488720
- 4 10.6848000 1.0440700
- 5 3.8821300 0.6865350
-P 3
- 1 1.9099100 0.2686680
- 2 0.9793250 0.2901870
- 3 0.5497690 0.4429810
-P 1
- 1 0.2312330 1.0000000
-D 3
- 1 10.9700000 0.0600080
- 2 2.7680000 0.2610100
- 3 0.8281000 0.5086920
-D 1
- 1 0.2160000 1.0000000
-
-
diff --git a/data/basis/6-31g_star_star b/data/basis/6-31g_star_star
index d3e3d78a..c0d570d6 100644
--- a/data/basis/6-31g_star_star
+++ b/data/basis/6-31g_star_star
@@ -1,1173 +1,1540 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6-31G**
+! Description: 6-31G + polarization on all atoms
+! Role: orbital
+! Version: 1 (Data from Gaussian 09/GAMESS)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 18.7311370 0.03349460
- 2 2.8253937 0.23472695
- 3 0.6401217 0.81375733
+1 0.1873113696E+02 0.3349460434E-01
+2 0.2825394365E+01 0.2347269535E+00
+3 0.6401216923E+00 0.8137573261E+00
S 1
- 1 0.1612778 1.0000000
+1 0.1612777588E+00 1.0000000
P 1
- 1 1.1000000 1.0000000
+1 0.1100000000E+01 1.0000000
HELIUM
S 3
- 1 38.4216340 0.0237660
- 2 5.7780300 0.1546790
- 3 1.2417740 0.4696300
+1 0.3842163400E+02 0.4013973935E-01
+2 0.5778030000E+01 0.2612460970E+00
+3 0.1241774000E+01 0.7931846246E+00
S 1
- 1 0.2979640 1.0000000
+1 0.2979640000E+00 1.0000000
P 1
- 1 1.1000000 1.0000000
+1 0.1100000000E+01 1.0000000
LITHIUM
S 6
- 1 642.4189200 0.0021426
- 2 96.7985150 0.0162089
- 3 22.0911210 0.0773156
- 4 6.2010703 0.2457860
- 5 1.9351177 0.4701890
- 6 0.6367358 0.3454708
+1 0.6424189150E+03 0.2142607810E-02
+2 0.9679851530E+02 0.1620887150E-01
+3 0.2209112120E+02 0.7731557250E-01
+4 0.6201070250E+01 0.2457860520E+00
+5 0.1935117680E+01 0.4701890040E+00
+6 0.6367357890E+00 0.3454708450E+00
S 3
- 1 2.3249184 -0.0350917
- 2 0.6324306 -0.1912328
- 3 0.0790534 1.0839878
-P 3
- 1 2.3249184 0.0089415
- 2 0.6324306 0.1410095
- 3 0.0790534 0.9453637
+1 0.2324918408E+01 -0.3509174574E-01
+2 0.6324303556E+00 -0.1912328431E+00
+3 0.7905343475E-01 0.1083987795E+01
S 1
- 1 0.0359620 1.0000000
+1 0.3596197175E-01 0.1000000000E+01
+P 3
+1 0.2324918408E+01 0.8941508043E-02
+2 0.6324303556E+00 0.1410094640E+00
+3 0.7905343475E-01 0.9453636953E+00
P 1
- 1 0.0359620 1.0000000
+1 0.3596197175E-01 0.1000000000E+01
D 1
- 1 0.2000000 1.0000000
+1 0.2000000000E+00 1.0000000
BERYLLIUM
S 6
- 1 1264.5857000 0.0019448
- 2 189.9368100 0.0148351
- 3 43.1590890 0.0720906
- 4 12.0986630 0.2371542
- 5 3.8063232 0.4691987
- 6 1.2728903 0.3565202
+1 0.1264585690E+04 0.1944757590E-02
+2 0.1899368060E+03 0.1483505200E-01
+3 0.4315908900E+02 0.7209054629E-01
+4 0.1209866270E+02 0.2371541500E+00
+5 0.3806323220E+01 0.4691986519E+00
+6 0.1272890300E+01 0.3565202279E+00
S 3
- 1 3.1964631 -0.1126487
- 2 0.7478133 -0.2295064
- 3 0.2199663 1.1869167
-P 3
- 1 3.1964631 0.0559802
- 2 0.7478133 0.2615506
- 3 0.2199663 0.7939723
+1 0.3196463098E+01 -0.1126487285E+00
+2 0.7478133038E+00 -0.2295064079E+00
+3 0.2199663302E+00 0.1186916764E+01
S 1
- 1 0.0823099 1.0000000
+1 0.8230990070E-01 0.1000000000E+01
+P 3
+1 0.3196463098E+01 0.5598019980E-01
+2 0.7478133038E+00 0.2615506110E+00
+3 0.2199663302E+00 0.7939723389E+00
P 1
- 1 0.0823099 1.0000000
+1 0.8230990070E-01 0.1000000000E+01
D 1
- 1 0.4000000 1.0000000
+1 0.4000000000E+00 1.0000000
BORON
S 6
- 1 2068.8823000 0.0018663
- 2 310.6495700 0.0142515
- 3 70.6830330 0.0695516
- 4 19.8610800 0.2325729
- 5 6.2993048 0.4670787
- 6 2.1270270 0.3634314
+1 0.2068882250E+04 0.1866274590E-02
+2 0.3106495700E+03 0.1425148170E-01
+3 0.7068303300E+02 0.6955161850E-01
+4 0.1986108030E+02 0.2325729330E+00
+5 0.6299304840E+01 0.4670787120E+00
+6 0.2127026970E+01 0.3634314400E+00
S 3
- 1 4.7279710 -0.1303938
- 2 1.1903377 -0.1307889
- 3 0.3594117 1.1309444
-P 3
- 1 4.7279710 0.0745976
- 2 1.1903377 0.3078467
- 3 0.3594117 0.7434568
+1 0.4727971071E+01 -0.1303937974E+00
+2 0.1190337736E+01 -0.1307889514E+00
+3 0.3594116829E+00 0.1130944484E+01
S 1
- 1 0.1267512 1.0000000
+1 0.1267512469E+00 0.1000000000E+01
+P 3
+1 0.4727971071E+01 0.7459757992E-01
+2 0.1190337736E+01 0.3078466771E+00
+3 0.3594116829E+00 0.7434568342E+00
P 1
- 1 0.1267512 1.0000000
+1 0.1267512469E+00 0.1000000000E+01
D 1
- 1 0.6000000 1.0000000
+1 0.6000000000E+00 1.0000000
CARBON
S 6
- 1 3047.5249000 0.0018347
- 2 457.3695100 0.0140373
- 3 103.9486900 0.0688426
- 4 29.2101550 0.2321844
- 5 9.2866630 0.4679413
- 6 3.1639270 0.3623120
+1 0.3047524880E+04 0.1834737132E-02
+2 0.4573695180E+03 0.1403732281E-01
+3 0.1039486850E+03 0.6884262226E-01
+4 0.2921015530E+02 0.2321844432E+00
+5 0.9286662960E+01 0.4679413484E+00
+6 0.3163926960E+01 0.3623119853E+00
S 3
- 1 7.8682724 -0.1193324
- 2 1.8812885 -0.1608542
- 3 0.5442493 1.1434564
-P 3
- 1 7.8682724 0.0689991
- 2 1.8812885 0.3164240
- 3 0.5442493 0.7443083
+1 0.7868272350E+01 -0.1193324198E+00
+2 0.1881288540E+01 -0.1608541517E+00
+3 0.5442492580E+00 0.1143456438E+01
S 1
- 1 0.1687144 1.0000000
+1 0.1687144782E+00 0.1000000000E+01
+P 3
+1 0.7868272350E+01 0.6899906659E-01
+2 0.1881288540E+01 0.3164239610E+00
+3 0.5442492580E+00 0.7443082909E+00
P 1
- 1 0.1687144 1.0000000
+1 0.1687144782E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
NITROGEN
S 6
- 1 4173.5110000 0.0018348
- 2 627.4579000 0.0139950
- 3 142.9021000 0.0685870
- 4 40.2343300 0.2322410
- 5 12.8202100 0.4690700
- 6 4.3904370 0.3604550
+1 0.4173511460E+04 0.1834772160E-02
+2 0.6274579110E+03 0.1399462700E-01
+3 0.1429020930E+03 0.6858655181E-01
+4 0.4023432930E+02 0.2322408730E+00
+5 0.1282021290E+02 0.4690699481E+00
+6 0.4390437010E+01 0.3604551991E+00
S 3
- 1 11.6263580 -0.1149610
- 2 2.7162800 -0.1691180
- 3 0.7722180 1.1458520
-P 3
- 1 11.6263580 0.0675800
- 2 2.7162800 0.3239070
- 3 0.7722180 0.7408950
+1 0.1162636186E+02 -0.1149611817E+00
+2 0.2716279807E+01 -0.1691174786E+00
+3 0.7722183966E+00 0.1145851947E+01
S 1
- 1 0.2120313 1.0000000
+1 0.2120314975E+00 0.1000000000E+01
+P 3
+1 0.1162636186E+02 0.6757974388E-01
+2 0.2716279807E+01 0.3239072959E+00
+3 0.7722183966E+00 0.7408951398E+00
P 1
- 1 0.2120313 1.0000000
+1 0.2120314975E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
OXYGEN
S 6
- 1 5484.6717000 0.0018311
- 2 825.2349500 0.0139501
- 3 188.0469600 0.0684451
- 4 52.9645000 0.2327143
- 5 16.8975700 0.4701930
- 6 5.7996353 0.3585209
+1 0.5484671660E+04 0.1831074430E-02
+2 0.8252349460E+03 0.1395017220E-01
+3 0.1880469580E+03 0.6844507810E-01
+4 0.5296450000E+02 0.2327143360E+00
+5 0.1689757040E+02 0.4701928980E+00
+6 0.5799635340E+01 0.3585208530E+00
S 3
- 1 15.5396160 -0.1107775
- 2 3.5999336 -0.1480263
- 3 1.0137618 1.1307670
-P 3
- 1 15.5396160 0.0708743
- 2 3.5999336 0.3397528
- 3 1.0137618 0.7271586
+1 0.1553961625E+02 -0.1107775495E+00
+2 0.3599933586E+01 -0.1480262627E+00
+3 0.1013761750E+01 0.1130767015E+01
S 1
- 1 0.2700058 1.0000000
+1 0.2700058226E+00 0.1000000000E+01
+P 3
+1 0.1553961625E+02 0.7087426823E-01
+2 0.3599933586E+01 0.3397528391E+00
+3 0.1013761750E+01 0.7271585773E+00
P 1
- 1 0.2700058 1.0000000
+1 0.2700058226E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
FLUORINE
S 6
- 1 7001.7130900 0.0018196169
- 2 1051.3660900 0.0139160796
- 3 239.2856900 0.0684053245
- 4 67.3974453 0.233185760
- 5 21.5199573 0.471267439
- 6 7.40310130 0.356618546
+1 0.7001713090E+04 0.1819616901E-02
+2 0.1051366090E+04 0.1391607961E-01
+3 0.2392856900E+03 0.6840532453E-01
+4 0.6739744530E+02 0.2331857601E+00
+5 0.2151995730E+02 0.4712674392E+00
+6 0.7403101300E+01 0.3566185462E+00
S 3
- 1 20.8479528 -0.1085070
- 2 4.8083083 -0.1464517
- 3 1.3440699 1.1286886
-P 3
- 1 20.8479528 0.0716287
- 2 4.8083083 0.3459121
- 3 1.3440699 0.7224700
+1 0.2084795280E+02 -0.1085069751E+00
+2 0.4808308340E+01 -0.1464516581E+00
+3 0.1344069860E+01 0.1128688581E+01
S 1
- 1 0.3581514 1.0000000
+1 0.3581513930E+00 0.1000000000E+01
+P 3
+1 0.2084795280E+02 0.7162872424E-01
+2 0.4808308340E+01 0.3459121027E+00
+3 0.1344069860E+01 0.7224699564E+00
P 1
- 1 0.3581514 1.0000000
+1 0.3581513930E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
NEON
S 6
- 1 8425.8515300 0.0018843481
- 2 1268.5194000 0.0143368994
- 3 289.6214140 0.0701096233
- 4 81.8590040 0.2373732660
- 5 26.2515079 0.4730071260
- 6 9.09472051 0.3484012410
+1 0.8425851530E+04 0.1884348050E-02
+2 0.1268519400E+04 0.1433689940E-01
+3 0.2896214140E+03 0.7010962331E-01
+4 0.8185900400E+02 0.2373732660E+00
+5 0.2625150790E+02 0.4730071261E+00
+6 0.9094720510E+01 0.3484012410E+00
S 3
- 1 26.5321310 -0.1071183
- 2 6.1017550 -0.1461638
- 3 1.6962715 1.1277735
-P 3
- 1 26.5321310 0.0719096
- 2 6.1017550 0.3495134
- 3 1.6962715 0.7199405
+1 0.2653213100E+02 -0.1071182872E+00
+2 0.6101755010E+01 -0.1461638213E+00
+3 0.1696271530E+01 0.1127773503E+01
S 1
- 1 0.4458187 1.0000000
+1 0.4458187000E+00 0.1000000000E+01
+P 3
+1 0.2653213100E+02 0.7190958851E-01
+2 0.6101755010E+01 0.3495133720E+00
+3 0.1696271530E+01 0.7199405121E+00
P 1
- 1 0.4458187 1.0000000
+1 0.4458187000E+00 0.1000000000E+01
D 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
SODIUM
S 6
- 1 9993.2000000 0.0019377
- 2 1499.8900000 0.0148070
- 3 341.9510000 0.0727060
- 4 94.6797000 0.2526290
- 5 29.7345000 0.4932420
- 6 10.0063000 0.3131690
+1 0.9993200000E+04 0.1937659277E-02
+2 0.1499890000E+04 0.1480699448E-01
+3 0.3419510000E+03 0.7270547288E-01
+4 0.9467960000E+02 0.2526289058E+00
+5 0.2973450000E+02 0.4932418160E+00
+6 0.1000630000E+02 0.3131688832E+00
S 6
- 1 150.9630000 -0.0035421
- 2 35.5878000 -0.0439590
- 3 11.1683000 -0.1097521
- 4 3.9020100 0.1873980
- 5 1.3817700 0.6466990
- 6 0.4663820 0.3060580
-P 6
- 1 150.9630000 0.0050017
- 2 35.5878000 0.0355110
- 3 11.1683000 0.1428250
- 4 3.9020100 0.3386200
- 5 1.3817700 0.4515790
- 6 0.4663820 0.2732710
+1 0.1509630000E+03 -0.3542083504E-02
+2 0.3558780000E+02 -0.4395884348E-01
+3 0.1116830000E+02 -0.1097521086E+00
+4 0.3902010000E+01 0.1873981854E+00
+5 0.1381770000E+01 0.6466996397E+00
+6 0.4663820000E+00 0.3060583027E+00
S 3
- 1 0.4979660 -0.2485030
- 2 0.0843530 -0.1317040
- 3 0.0666350 1.2335200
-P 3
- 1 0.4979660 -0.0230230
- 2 0.0843530 0.9503590
- 3 0.0666350 0.0598580
+1 0.4979660000E+00 -0.2485031593E+00
+2 0.8435290000E-01 -0.1317040844E+00
+3 0.6663500000E-01 0.1233520791E+01
S 1
- 1 0.0259544 1.0000000
+1 0.2595440000E-01 0.1000000000E+01
+P 6
+1 0.1509630000E+03 0.5001659710E-02
+2 0.3558780000E+02 0.3551089794E-01
+3 0.1116830000E+02 0.1428249917E+00
+4 0.3902010000E+01 0.3386199803E+00
+5 0.1381770000E+01 0.4515789738E+00
+6 0.4663820000E+00 0.2732709841E+00
+P 3
+1 0.4979660000E+00 -0.2302250043E-01
+2 0.8435290000E-01 0.9503590176E+00
+3 0.6663500000E-01 0.5985790111E-01
P 1
- 1 0.0259544 1.0000000
+1 0.2595440000E-01 0.1000000000E+01
D 1
- 1 0.1750000 1.0000000
+1 0.1750000000E+00 1.0000000
MAGNESIUM
S 6
- 1 11722.8000000 0.0019778
- 2 1759.9300000 0.0151140
- 3 400.8460000 0.0739110
- 4 112.8070000 0.2491910
- 5 35.9997000 0.4879280
- 6 12.1828000 0.3196620
+1 0.1172280000E+05 0.1977829317E-02
+2 0.1759930000E+04 0.1511399478E-01
+3 0.4008460000E+03 0.7391077448E-01
+4 0.1128070000E+03 0.2491909140E+00
+5 0.3599970000E+02 0.4879278316E+00
+6 0.1218280000E+02 0.3196618896E+00
S 6
- 1 189.1800000 -0.0032372
- 2 45.2119000 -0.0410080
- 3 14.3563000 -0.1126000
- 4 5.1388600 0.1486330
- 5 1.9065200 0.6164970
- 6 0.7058870 0.3648290
-P 6
- 1 189.1800000 0.0049281
- 2 45.2119000 0.0349890
- 3 14.3563000 0.1407250
- 4 5.1388600 0.3336420
- 5 1.9065200 0.4449400
- 6 0.7058870 0.2692540
+1 0.1891800000E+03 -0.3237170471E-02
+2 0.4521190000E+02 -0.4100790597E-01
+3 0.1435630000E+02 -0.1126000164E+00
+4 0.5138860000E+01 0.1486330216E+00
+5 0.1906520000E+01 0.6164970898E+00
+6 0.7058870000E+00 0.3648290531E+00
S 3
- 1 0.9293400 -0.2122900
- 2 0.2690350 -0.1079850
- 3 0.1173790 1.1758400
-P 3
- 1 0.9293400 -0.0224190
- 2 0.2690350 0.1922700
- 3 0.1173790 0.8461810
+1 0.9293400000E+00 -0.2122908985E+00
+2 0.2690350000E+00 -0.1079854570E+00
+3 0.1173790000E+00 0.1175844977E+01
S 1
- 1 0.0421061 1.0000000
+1 0.4210610000E-01 0.1000000000E+01
+P 6
+1 0.1891800000E+03 0.4928129921E-02
+2 0.4521190000E+02 0.3498879944E-01
+3 0.1435630000E+02 0.1407249977E+00
+4 0.5138860000E+01 0.3336419947E+00
+5 0.1906520000E+01 0.4449399929E+00
+6 0.7058870000E+00 0.2692539957E+00
+P 3
+1 0.9293400000E+00 -0.2241918123E-01
+2 0.2690350000E+00 0.1922708390E+00
+3 0.1173790000E+00 0.8461802916E+00
P 1
- 1 0.0421061 1.0000000
+1 0.4210610000E-01 0.1000000000E+01
D 1
- 1 0.1750000 1.0000000
+1 0.1750000000E+00 1.0000000
ALUMINUM
S 6
- 1 13983.1000000 0.00194267
- 2 2098.7500000 0.0148599
- 3 477.7050000 0.0728494
- 4 134.3600000 0.2468300
- 5 42.8709000 0.4872580
- 6 14.5189000 0.3234960
+1 0.1398310000E+05 0.1942669947E-02
+2 0.2098750000E+04 0.1485989959E-01
+3 0.4777050000E+03 0.7284939800E-01
+4 0.1343600000E+03 0.2468299932E+00
+5 0.4287090000E+02 0.4872579866E+00
+6 0.1451890000E+02 0.3234959911E+00
S 6
- 1 239.6680000 -0.0029262
- 2 57.4419000 -0.0374080
- 3 18.2859000 -0.1144870
- 4 6.5991400 0.1156350
- 5 2.4904900 0.6125950
- 6 0.9445400 0.3937990
-P 6
- 1 239.6680000 0.0046029
- 2 57.4419000 0.0331990
- 3 18.2859000 0.1362820
- 4 6.5991400 0.3304760
- 5 2.4904900 0.4491460
- 6 0.9445400 0.2657040
+1 0.2396680000E+03 -0.2926190028E-02
+2 0.5744190000E+02 -0.3740830036E-01
+3 0.1828590000E+02 -0.1144870011E+00
+4 0.6599140000E+01 0.1156350011E+00
+5 0.2490490000E+01 0.6125950058E+00
+6 0.9445450000E+00 0.3937990037E+00
S 3
- 1 1.2779000 -0.2276060
- 2 0.3975900 0.0014458
- 3 0.1600950 1.0927900
-P 3
- 1 1.2779000 -0.0175130
- 2 0.3975900 0.2445330
- 3 0.1600950 0.8049340
+1 0.1277900000E+01 -0.2276069245E+00
+2 0.3975900000E+00 0.1445835873E-02
+3 0.1600950000E+00 0.1092794439E+01
S 1
- 1 0.0556577 1.0000000
+1 0.5565770000E-01 0.1000000000E+01
+P 6
+1 0.2396680000E+03 0.4602845582E-02
+2 0.5744190000E+02 0.3319896813E-01
+3 0.1828590000E+02 0.1362818692E+00
+4 0.6599140000E+01 0.3304756828E+00
+5 0.2490490000E+01 0.4491455689E+00
+6 0.9445450000E+00 0.2657037450E+00
+P 3
+1 0.1277900000E+01 -0.1751260189E-01
+2 0.3975900000E+00 0.2445330264E+00
+3 0.1600950000E+00 0.8049340867E+00
P 1
- 1 0.0556577 1.0000000
+1 0.5565770000E-01 0.1000000000E+01
D 1
- 1 0.3250000 1.0000000
+1 0.3250000000E+00 1.0000000
SILICON
S 6
- 1 16115.9000000 0.00195948
- 2 2425.5800000 0.01492880
- 3 553.8670000 0.07284780
- 4 156.3400000 0.24613000
- 5 50.0683000 0.48591400
- 6 17.0178000 0.32500200
+1 0.1611590000E+05 0.1959480216E-02
+2 0.2425580000E+04 0.1492880164E-01
+3 0.5538670000E+03 0.7284780801E-01
+4 0.1563400000E+03 0.2461300271E+00
+5 0.5006830000E+02 0.4859140535E+00
+6 0.1701780000E+02 0.3250020358E+00
S 6
- 1 292.7180000 -0.0027809
- 2 69.8731000 -0.0357146
- 3 22.3363000 -0.1149850
- 4 8.1503900 0.0935634
- 5 3.1345800 0.6030170
- 6 1.2254300 0.4189590
-P 6
- 1 292.7180000 0.0044383
- 2 69.8731000 0.0326679
- 3 22.3363000 0.1347210
- 4 8.1503900 0.3286780
- 5 3.1345800 0.4496400
- 6 1.2254300 0.2613720
+1 0.2927180000E+03 -0.2780941415E-02
+2 0.6987310000E+02 -0.3571461817E-01
+3 0.2233630000E+02 -0.1149850585E+00
+4 0.8150390000E+01 0.9356344760E-01
+5 0.3134580000E+01 0.6030173068E+00
+6 0.1225430000E+01 0.4189592131E+00
S 3
- 1 1.7273800 -0.2446300
- 2 0.5729220 0.0043157
- 3 0.2221920 1.0981800
-P 3
- 1 1.7273800 -0.0177951
- 2 0.5729220 0.2535390
- 3 0.2221920 0.8006690
+1 0.1727380000E+01 -0.2446310042E+00
+2 0.5729220000E+00 0.4315737717E-02
+3 0.2221920000E+00 0.1098184508E+01
S 1
- 1 0.0778369 1.0000000
+1 0.7783690000E-01 0.1000000000E+01
+P 6
+1 0.2927180000E+03 0.4438264521E-02
+2 0.6987310000E+02 0.3266793328E-01
+3 0.2233630000E+02 0.1347211372E+00
+4 0.8150390000E+01 0.3286783348E+00
+5 0.3134580000E+01 0.4496404580E+00
+6 0.1225430000E+01 0.2613722662E+00
+P 3
+1 0.1727380000E+01 -0.1779510605E-01
+2 0.5729220000E+00 0.2535390863E+00
+3 0.2221920000E+00 0.8006692724E+00
P 1
- 1 0.0778369 1.0000000
+1 0.7783690000E-01 0.1000000000E+01
D 1
- 1 0.4500000 1.0000000
+1 0.4500000000E+00 1.0000000
PHOSPHORUS
S 6
- 1 19413.3000000 0.0018516
- 2 2909.4200000 0.0142062
- 3 661.3640000 0.0699995
- 4 185.7590000 0.2400790
- 5 59.1943000 0.4847620
- 6 20.0310000 0.3352000
+1 0.1941330000E+05 0.1851598923E-02
+2 0.2909420000E+04 0.1420619174E-01
+3 0.6613640000E+03 0.6999945928E-01
+4 0.1857590000E+03 0.2400788603E+00
+5 0.5919430000E+02 0.4847617180E+00
+6 0.2003100000E+02 0.3351998050E+00
S 6
- 1 339.4780000 -0.0027822
- 2 81.0101000 -0.0360499
- 3 25.8780000 -0.1166310
- 4 9.4522100 0.0968328
- 5 3.6656600 0.6144180
- 6 1.4674600 0.4037980
-P 6
- 1 339.4780000 0.0045646
- 2 81.0101000 0.0336936
- 3 25.8780000 0.1397550
- 4 9.4522100 0.3393620
- 5 3.6656600 0.4509210
- 6 1.4674600 0.2385860
+1 0.3394780000E+03 -0.2782170105E-02
+2 0.8101010000E+02 -0.3604990135E-01
+3 0.2587800000E+02 -0.1166310044E+00
+4 0.9452210000E+01 0.9683280364E-01
+5 0.3665660000E+01 0.6144180231E+00
+6 0.1467460000E+01 0.4037980152E+00
S 3
- 1 2.1562300 -0.2529230
- 2 0.7489970 0.0328517
- 3 0.2831450 1.0812500
-P 3
- 1 2.1562300 -0.0177653
- 2 0.7489970 0.2740580
- 3 0.2831450 0.7854210
+1 0.2156230000E+01 -0.2529241139E+00
+2 0.7489970000E+00 0.3285184468E-01
+3 0.2831450000E+00 0.1081254762E+01
S 1
- 1 0.0998317 1.0000000
+1 0.9983170000E-01 0.1000000000E+01
+P 6
+1 0.3394780000E+03 0.4564616191E-02
+2 0.8101010000E+02 0.3369357188E-01
+3 0.2587800000E+02 0.1397548834E+00
+4 0.9452210000E+01 0.3393617168E+00
+5 0.3665660000E+01 0.4509206237E+00
+6 0.1467460000E+01 0.2385858009E+00
+P 3
+1 0.2156230000E+01 -0.1776531273E-01
+2 0.7489970000E+00 0.2740581964E+00
+3 0.2831450000E+00 0.7854215630E+00
P 1
- 1 0.0998317 1.0000000
+1 0.9983170000E-01 0.1000000000E+01
D 1
- 1 0.5500000 1.0000000
+1 0.5500000000E+00 1.0000000
SULFUR
S 6
- 1 21917.1000000 0.0018690
- 2 3301.4900000 0.0142300
- 3 754.1460000 0.0696960
- 4 212.7110000 0.2384870
- 5 67.9896000 0.4833070
- 6 23.0515000 0.3380740
+1 0.2191710000E+05 0.1869240849E-02
+2 0.3301490000E+04 0.1423030646E-01
+3 0.7541460000E+03 0.6969623166E-01
+4 0.2127110000E+03 0.2384871083E+00
+5 0.6798960000E+02 0.4833072195E+00
+6 0.2305150000E+02 0.3380741536E+00
S 6
- 1 423.7350000 -0.0023767
- 2 100.7100000 -0.0316930
- 3 32.1599000 -0.1133170
- 4 11.8079000 0.0560900
- 5 4.6311000 0.5922550
- 6 1.8702500 0.4550060
-P 6
- 1 423.7350000 0.0040610
- 2 100.7100000 0.0306810
- 3 32.1599000 0.1304520
- 4 11.8079000 0.3272050
- 5 4.6311000 0.4528510
- 6 1.8702500 0.2560420
+1 0.4237350000E+03 -0.2376770499E-02
+2 0.1007100000E+03 -0.3169300665E-01
+3 0.3215990000E+02 -0.1133170238E+00
+4 0.1180790000E+02 0.5609001177E-01
+5 0.4631100000E+01 0.5922551243E+00
+6 0.1870250000E+01 0.4550060955E+00
S 3
- 1 2.6158400 -0.2503740
- 2 0.9221670 0.0669570
- 3 0.3412870 1.0545100
-P 3
- 1 2.6158400 -0.0145110
- 2 0.9221670 0.3102630
- 3 0.3412870 0.7544830
+1 0.2615840000E+01 -0.2503731142E+00
+2 0.9221670000E+00 0.6695676310E-01
+3 0.3412870000E+00 0.1054506269E+01
S 1
- 1 0.1171670 1.0000000
+1 0.1171670000E+00 0.1000000000E+01
+P 6
+1 0.4237350000E+03 0.4061009982E-02
+2 0.1007100000E+03 0.3068129986E-01
+3 0.3215990000E+02 0.1304519994E+00
+4 0.1180790000E+02 0.3272049985E+00
+5 0.4631100000E+01 0.4528509980E+00
+6 0.1870250000E+01 0.2560419989E+00
+P 3
+1 0.2615840000E+01 -0.1451048955E-01
+2 0.9221670000E+00 0.3102627765E+00
+3 0.3412870000E+00 0.7544824565E+00
P 1
- 1 0.1171670 1.0000000
+1 0.1171670000E+00 0.1000000000E+01
D 1
- 1 0.6500000 1.0000000
+1 0.6500000000E+00 1.0000000
CHLORINE
S 6
- 1 25180.1000000 0.0018330
- 2 3780.3500000 0.0140340
- 3 860.4740000 0.0690970
- 4 242.1450000 0.2374520
- 5 77.3349000 0.4830340
- 6 26.2470000 0.3398560
+1 0.2518010000E+05 0.1832959848E-02
+2 0.3780350000E+04 0.1403419883E-01
+3 0.8604740000E+03 0.6909739426E-01
+4 0.2421450000E+03 0.2374519803E+00
+5 0.7733490000E+02 0.4830339599E+00
+6 0.2624700000E+02 0.3398559718E+00
S 6
- 1 491.7650000 -0.0022974
- 2 116.9840000 -0.0307140
- 3 37.4153000 -0.1125280
- 4 13.7834000 0.0450160
- 5 5.4521500 0.5893530
- 6 2.2258800 0.4652060
-P 6
- 1 491.7650000 0.0039894
- 2 116.9840000 0.0303180
- 3 37.4153000 0.1298800
- 4 13.7834000 0.3279510
- 5 5.4521500 0.4535270
- 6 2.2258800 0.2521540
+1 0.4917650000E+03 -0.2297391417E-02
+2 0.1169840000E+03 -0.3071371894E-01
+3 0.3741530000E+02 -0.1125280694E+00
+4 0.1378340000E+02 0.4501632776E-01
+5 0.5452150000E+01 0.5893533634E+00
+6 0.2225880000E+01 0.4652062868E+00
S 3
- 1 3.1864900 -0.2518300
- 2 1.1442700 0.0615890
- 3 0.4203770 1.0601800
-P 3
- 1 3.1864900 -0.0142990
- 2 1.1442700 0.3235720
- 3 0.4203770 0.7435070
+1 0.3186490000E+01 -0.2518280280E+00
+2 0.1144270000E+01 0.6158925141E-01
+3 0.4203770000E+00 0.1060184328E+01
S 1
- 1 0.1426570 1.0000000
+1 0.1426570000E+00 0.1000000000E+01
+P 6
+1 0.4917650000E+03 0.3989400879E-02
+2 0.1169840000E+03 0.3031770668E-01
+3 0.3741530000E+02 0.1298800286E+00
+4 0.1378340000E+02 0.3279510723E+00
+5 0.5452150000E+01 0.4535271000E+00
+6 0.2225880000E+01 0.2521540556E+00
+P 3
+1 0.3186490000E+01 -0.1429931472E-01
+2 0.1144270000E+01 0.3235723331E+00
+3 0.4203770000E+00 0.7435077653E+00
P 1
- 1 0.1426570 1.0000000
+1 0.1426570000E+00 0.1000000000E+01
D 1
- 1 0.7500000 1.0000000
+1 0.7500000000E+00 1.0000000
ARGON
S 6
- 1 28348.3000000 0.00182526
- 2 4257.6200000 0.01396860
- 3 969.8570000 0.06870730
- 4 273.2630000 0.23620400
- 5 87.3695000 0.48221400
- 6 29.6867000 0.34204300
+1 0.2834830000E+05 0.1825260192E-02
+2 0.4257620000E+04 0.1396860147E-01
+3 0.9698570000E+03 0.6870730723E-01
+4 0.2732630000E+03 0.2362040249E+00
+5 0.8736950000E+02 0.4822140508E+00
+6 0.2968670000E+02 0.3420430360E+00
S 6
- 1 575.8910000 -0.0021597
- 2 136.8160000 -0.0290775
- 3 43.8098000 -0.1108270
- 4 16.2094000 0.0276999
- 5 6.4608400 0.5776130
- 6 2.6511400 0.4886880
-P 6
- 1 575.8910000 0.0038066
- 2 136.8160000 0.0292305
- 3 43.8098000 0.1264670
- 4 16.2094000 0.3235100
- 5 6.4608400 0.4548960
- 6 2.6511400 0.2566300
+1 0.5758910000E+03 -0.2159720895E-02
+2 0.1368160000E+03 -0.2907751206E-01
+3 0.4380980000E+02 -0.1108270460E+00
+4 0.1620940000E+02 0.2769991148E-01
+5 0.6460840000E+01 0.5776132395E+00
+6 0.2651140000E+01 0.4886882026E+00
S 3
- 1 3.8602800 -0.2555920
- 2 1.4137300 0.0378066
- 3 0.5166460 1.0805600
-P 3
- 1 3.8602800 -0.0159197
- 2 1.4137300 0.3246460
- 3 0.5166460 0.7439900
+1 0.3860280000E+01 -0.2555929604E+00
+2 0.1413730000E+01 0.3780674206E-01
+3 0.5166460000E+00 0.1080564060E+01
S 1
- 1 0.1738880 1.0000000
+1 0.1738880000E+00 0.1000000000E+01
+P 6
+1 0.5758910000E+03 0.3806649842E-02
+2 0.1368160000E+03 0.2923049879E-01
+3 0.4380980000E+02 0.1264669948E+00
+4 0.1620940000E+02 0.3235099866E+00
+5 0.6460840000E+01 0.4548959811E+00
+6 0.2651140000E+01 0.2566299894E+00
+P 3
+1 0.3860280000E+01 -0.1591969040E-01
+2 0.1413730000E+01 0.3246458042E+00
+3 0.5166460000E+00 0.7439895512E+00
P 1
- 1 0.1738880 1.0000000
+1 0.1738880000E+00 0.1000000000E+01
D 1
- 1 0.8500000 1.0000000
+1 0.8500000000E+00 1.0000000
POTASSIUM
S 6
- 1 31594.4200000 1.828010E-03
- 2 4744.3300000 1.399403E-02
- 3 1080.4190000 6.887129E-02
- 4 304.2338000 2.369760E-01
- 5 97.2458600 4.829040E-01
- 6 33.0249500 3.404795E-01
+1 0.3159442000E+05 0.1828009922E-02
+2 0.4744330000E+04 0.1399402940E-01
+3 0.1080419000E+04 0.6887128707E-01
+4 0.3042338000E+03 0.2369759899E+00
+5 0.9724586000E+02 0.4829039794E+00
+6 0.3302495000E+02 0.3404794855E+00
S 6
- 1 622.7625000 -0.0025030
- 2 147.8839000 -0.0331555
- 3 47.3273500 -0.1226387
- 4 17.5149500 0.0535364
- 5 6.9227220 0.6193860
- 6 2.7682770 0.4345878
-P 6
- 1 622.7625000 0.0040946
- 2 147.8839000 0.0314520
- 3 47.3273500 0.1351558
- 4 17.5149500 0.3390500
- 5 6.9227220 0.4629455
- 6 2.7682770 0.2242638
+1 0.6227625000E+03 -0.2502975932E-02
+2 0.1478839000E+03 -0.3315549910E-01
+3 0.4732735000E+02 -0.1226386967E+00
+4 0.1751495000E+02 0.5353642855E-01
+5 0.6922722000E+01 0.6193859832E+00
+6 0.2768277000E+01 0.4345877882E+00
S 6
- 1 11.8480200 0.0127769
- 2 4.0792110 0.2098767
- 3 1.7634810 -0.0030953
- 4 0.7889270 -0.5593884
- 5 0.3503870 -0.5134760
- 6 0.1463440 -0.0659803
-P 6
- 1 11.8480200 -0.0122138
- 2 4.0792110 -0.0069005
- 3 1.7634810 0.2007466
- 4 0.7889270 0.4281332
- 5 0.3503870 0.3970156
- 6 0.1463440 0.1104718
+1 0.1184802000E+02 0.1277689027E-01
+2 0.4079211000E+01 0.2098767044E+00
+3 0.1763481000E+01 -0.3095274065E-02
+4 0.7889270000E+00 -0.5593884117E+00
+5 0.3503870000E+00 -0.5134760107E+00
+6 0.1463440000E+00 -0.6598035138E-01
S 3
- 1 0.7168010 -0.0523777
- 2 0.2337410 -0.2798503
- 3 0.0386750 1.1415470
-P 3
- 1 0.7168010 0.0316430
- 2 0.2337410 -0.0404616
- 3 0.0386750 1.0120290
+1 0.7168010000E+00 -0.5237766157E-01
+2 0.2337410000E+00 -0.2798499878E+00
+3 0.3867500000E-01 0.1141545727E+01
S 1
- 1 0.0165210 1.0000000
+1 0.1652100000E-01 0.1000000000E+01
+P 6
+1 0.6227625000E+03 0.4094636754E-02
+2 0.1478839000E+03 0.3145198811E-01
+3 0.4732735000E+02 0.1351557919E+00
+4 0.1751495000E+02 0.3390499796E+00
+5 0.6922722000E+01 0.4629454722E+00
+6 0.2768277000E+01 0.2242637865E+00
+P 6
+1 0.1184802000E+02 -0.1221377161E-01
+2 0.4079211000E+01 -0.6900537911E-02
+3 0.1763481000E+01 0.2007466265E+00
+4 0.7889270000E+00 0.4281332565E+00
+5 0.3503870000E+00 0.3970156524E+00
+6 0.1463440000E+00 0.1104718146E+00
+P 3
+1 0.7168010000E+00 0.3164300053E-01
+2 0.2337410000E+00 -0.4046160068E-01
+3 0.3867500000E-01 0.1012029017E+01
P 1
- 1 0.0165210 1.0000000
+1 0.1652100000E-01 0.1000000000E+01
+D 3
+1 0.9029078000E+01 0.8747672000E-01
+2 0.2285045000E+01 0.3795635000E+00
+3 0.6638920000E+00 0.7180393000E+00
D 1
- 1 0.2000000 1.0000000
+1 0.1793890000E+00 1.0000000
+D 1
+1 0.4485000000E-01 1.0000000
CALCIUM
S 6
- 1 35264.8600000 1.813501E-03
- 2 5295.5030000 1.388493E-02
- 3 1206.0200000 6.836162E-02
- 4 339.6839000 2.356188E-01
- 5 108.6264000 4.820639E-01
- 6 36.9210300 3.429819E-01
+1 0.3526486000E+05 0.1813501124E-02
+2 0.5295503000E+04 0.1388493095E-01
+3 0.1206020000E+04 0.6836162469E-01
+4 0.3396839000E+03 0.2356188162E+00
+5 0.1086264000E+03 0.4820639331E+00
+6 0.3692103000E+02 0.3429819235E+00
S 6
- 1 706.3096000 0.0024482
- 2 167.8187000 0.0324150
- 3 53.8255800 0.1226219
- 4 20.0163800 -0.0431696
- 5 7.9702790 -0.6126995
- 6 3.2120590 -0.4487540
-P 6
- 1 706.3096000 0.0040204
- 2 167.8187000 0.0310060
- 3 53.8255800 0.1337279
- 4 20.0163800 0.3367983
- 5 7.9702790 0.4631281
- 6 3.2120590 0.2257532
+1 0.7063096000E+03 0.2448225082E-02
+2 0.1678187000E+03 0.3241504109E-01
+3 0.5382558000E+02 0.1226219041E+00
+4 0.2001638000E+02 -0.4316965145E-01
+5 0.7970279000E+01 -0.6126995206E+00
+6 0.3212059000E+01 -0.4487540151E+00
S 6
- 1 14.1951800 0.0108450
- 2 4.8808280 0.2088333
- 3 2.1603900 0.0315034
- 4 0.9878990 -0.5526518
- 5 0.4495170 -0.5437997
- 6 0.1873870 -0.0666934
-P 6
- 1 14.1951800 -0.0128962
- 2 4.8808280 -0.0102520
- 3 2.1603900 0.1959781
- 4 0.9878990 0.4357933
- 5 0.4495170 0.3996452
- 6 0.1873870 0.0971364
+1 0.1419518000E+02 0.1084500055E-01
+2 0.4880828000E+01 0.2088333107E+00
+3 0.2160390000E+01 0.3150338161E-01
+4 0.9878990000E+00 -0.5526518282E+00
+5 0.4495170000E+00 -0.5437997277E+00
+6 0.1873870000E+00 -0.6669342340E-01
S 3
- 1 1.0322710 -0.0443972
- 2 0.3811710 -0.3284563
- 3 0.0651310 1.1630100
-P 3
- 1 1.0322710 -0.4298621
- 2 0.3811710 0.0069358
- 3 0.0651310 0.9705933
+1 0.1032271000E+01 -0.4439718086E-01
+2 0.3811710000E+00 -0.3284561584E+00
+3 0.6513100000E-01 0.1163009499E+01
S 1
- 1 0.0260100 1.0000000
+1 0.2601000000E-01 0.1000000000E+01
+P 6
+1 0.7063096000E+03 0.4020370978E-02
+2 0.1678187000E+03 0.3100600983E-01
+3 0.5382558000E+02 0.1337278993E+00
+4 0.2001638000E+02 0.3367982982E+00
+5 0.7970279000E+01 0.4631280975E+00
+6 0.3212059000E+01 0.2257531988E+00
+P 6
+1 0.1419518000E+02 -0.1289621138E-01
+2 0.4880828000E+01 -0.1025198110E-01
+3 0.2160390000E+01 0.1959781209E+00
+4 0.9878990000E+00 0.4357933466E+00
+5 0.4495170000E+00 0.3996452427E+00
+6 0.1873870000E+00 0.9713637038E-01
+P 3
+1 0.1032271000E+01 -0.4298620974E+00
+2 0.3811710000E+00 0.6935828957E-02
+3 0.6513100000E-01 0.9705932940E+00
P 1
- 1 0.0260100 1.0000000
+1 0.2601000000E-01 0.1000000000E+01
+D 3
+1 0.1011067000E+02 0.8747672000E-01
+2 0.2558769000E+01 0.3795635000E+00
+3 0.7434200000E+00 0.7180393000E+00
D 1
- 1 0.2000000 1.0000000
+1 0.2008780000E+00 1.0000000
+D 1
+1 0.5020000000E-01 1.0000000
SCANDIUM
S 6
- 1 39088.9800000 1.803263E-03
- 2 5869.7920000 1.380769E-02
- 3 1336.9100000 6.800396E-02
- 4 376.6031000 2.347099E-01
- 5 120.4679000 4.815690E-01
- 6 40.9803200 3.445652E-01
+1 0.3908898000E+05 0.1803262955E-02
+2 0.5869792000E+04 0.1380768965E-01
+3 0.1336910000E+04 0.6800395829E-01
+4 0.3766031000E+03 0.2347098941E+00
+5 0.1204679000E+03 0.4815689879E+00
+6 0.4098032000E+02 0.3445651913E+00
S 6
- 1 786.2852000 0.0024519
- 2 186.8870000 0.0325958
- 3 60.0093500 0.1238242
- 4 22.2588300 -0.0435989
- 5 8.8851490 -0.6177181
- 6 3.6092110 -0.4432823
-P 6
- 1 786.2852000 0.0040395
- 2 186.8870000 0.0312257
- 3 60.0093500 0.1349833
- 4 22.2588300 0.3424793
- 5 8.8851490 0.4623113
- 6 3.6092110 0.2177524
+1 0.7862852000E+03 0.2451863032E-02
+2 0.1868870000E+03 0.3259579042E-01
+3 0.6000935000E+02 0.1238242016E+00
+4 0.2225883000E+02 -0.4359890057E-01
+5 0.8885149000E+01 -0.6177181080E+00
+6 0.3609211000E+01 -0.4432823058E+00
S 6
- 1 29.8435500 -0.0025863
- 2 9.5423830 0.0718842
- 3 4.0567900 0.2503260
- 4 1.7047030 -0.2991003
- 5 0.7062340 -0.7446818
- 6 0.2795360 -0.1799776
-P 6
- 1 29.8435500 -0.0060967
- 2 9.5423830 -0.0262888
- 3 4.0567900 0.0509100
- 4 1.7047030 0.3798097
- 5 0.7062340 0.5170883
- 6 0.2795360 0.1829772
+1 0.2984355000E+02 -0.2586302031E-02
+2 0.9542383000E+01 0.7188424085E-01
+3 0.4056790000E+01 0.2503260030E+00
+4 0.1704703000E+01 -0.2991003035E+00
+5 0.7062340000E+00 -0.7446818088E+00
+6 0.2795360000E+00 -0.1799776021E+00
S 3
- 1 1.0656090 0.0648298
- 2 0.4259330 0.3253756
- 3 0.0763200 -1.1708060
-P 3
- 1 1.0656090 -0.2938440
- 2 0.4259330 0.0923532
- 3 0.0763200 0.9847930
+1 0.1065609000E+01 0.6482978223E-01
+2 0.4259330000E+00 0.3253756112E+00
+3 0.7632000000E-01 -0.1170806040E+01
S 1
- 1 0.0295940 1.0000000
+1 0.2959400000E-01 0.1000000000E+01
+P 6
+1 0.7862852000E+03 0.4039529691E-02
+2 0.1868870000E+03 0.3122569761E-01
+3 0.6000935000E+02 0.1349832897E+00
+4 0.2225883000E+02 0.3424792738E+00
+5 0.8885149000E+01 0.4623112646E+00
+6 0.3609211000E+01 0.2177523833E+00
+P 6
+1 0.2984355000E+02 -0.6096652719E-02
+2 0.9542383000E+01 -0.2628884310E-01
+3 0.4056790000E+01 0.5091001601E-01
+4 0.1704703000E+01 0.3798097448E+00
+5 0.7062340000E+00 0.5170883610E+00
+6 0.2795360000E+00 0.1829772216E+00
+P 3
+1 0.1065609000E+01 -0.2938439989E+00
+2 0.4259330000E+00 0.9235322967E-01
+3 0.7632000000E-01 0.9847929965E+00
P 1
- 1 0.0295940 1.0000000
+1 0.2959400000E-01 0.1000000000E+01
D 3
- 1 11.1470100 8.747672E-02
- 2 2.8210430 3.795635E-01
- 3 0.8196200 7.180393E-01
+1 0.1114701000E+02 0.8747672298E-01
+2 0.2821043000E+01 0.3795635129E+00
+3 0.8196200000E+00 0.7180393244E+00
D 1
- 1 0.2214680 1.0000000
+1 0.2214680000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
TITANIUM
S 6
- 1 43152.9500000 1.791872E-03
- 2 6479.5710000 1.372392E-02
- 3 1475.6750000 6.762830E-02
- 4 415.6991000 2.337642E-01
- 5 133.0006000 4.810696E-01
- 6 45.2722200 3.462280E-01
+1 0.4315295000E+05 0.1791871976E-02
+2 0.6479571000E+04 0.1372391982E-01
+3 0.1475675000E+04 0.6762829911E-01
+4 0.4156991000E+03 0.2337641969E+00
+5 0.1330006000E+03 0.4810695937E+00
+6 0.4527222000E+02 0.3462279954E+00
S 6
- 1 874.6826000 0.0024310
- 2 207.9785000 0.0323303
- 3 66.8791800 0.1242520
- 4 24.8734700 -0.0390390
- 5 9.9684410 -0.6171789
- 6 4.0638260 -0.4473097
-P 6
- 1 874.6826000 0.0040177
- 2 207.9785000 0.0311397
- 3 66.8791800 0.1349077
- 4 24.8734700 0.3431672
- 5 9.9684410 0.4625760
- 6 4.0638260 0.2154603
+1 0.8746826000E+03 0.2431008053E-02
+2 0.2079785000E+03 0.3233027071E-01
+3 0.6687918000E+02 0.1242520027E+00
+4 0.2487347000E+02 -0.3903905085E-01
+5 0.9968441000E+01 -0.6171789135E+00
+6 0.4063826000E+01 -0.4473097098E+00
S 6
- 1 33.6436300 -0.0029404
- 2 10.8756500 0.0716310
- 3 4.6282250 0.2528915
- 4 1.9501260 -0.2966401
- 5 0.8094520 -0.7432215
- 6 0.3204740 -0.1853520
-P 6
- 1 33.6436300 -0.0063116
- 2 10.8756500 -0.0269764
- 3 4.6282250 0.0531685
- 4 1.9501260 0.3845549
- 5 0.8094520 0.5127662
- 6 0.3204740 0.1811135
+1 0.3364363000E+02 -0.2940357957E-02
+2 0.1087565000E+02 0.7163102894E-01
+3 0.4628225000E+01 0.2528914963E+00
+4 0.1950126000E+01 -0.2966400956E+00
+5 0.8094520000E+00 -0.7432214890E+00
+6 0.3204740000E+00 -0.1853519973E+00
S 3
- 1 1.2241480 0.0635147
- 2 0.4842630 0.3151404
- 3 0.0840960 -1.1625950
-P 3
- 1 1.2241480 -0.2112070
- 2 0.4842630 0.0777200
- 3 0.0840960 0.9898214
+1 0.1224148000E+01 0.6351460717E-01
+2 0.4842630000E+00 0.3151401875E+00
+3 0.8409600000E-01 -0.1162594216E+01
S 1
- 1 0.0320360 1.0000000
+1 0.3203600000E-01 0.1000000000E+01
+P 6
+1 0.8746826000E+03 0.4017679296E-02
+2 0.2079785000E+03 0.3113966230E-01
+3 0.6687918000E+02 0.1349077100E+00
+4 0.2487347000E+02 0.3431672253E+00
+5 0.9968441000E+01 0.4625760341E+00
+6 0.4063826000E+01 0.2154603159E+00
+P 6
+1 0.3364363000E+02 -0.6311620001E-02
+2 0.1087565000E+02 -0.2697638000E-01
+3 0.4628225000E+01 0.5316847001E-01
+4 0.1950126000E+01 0.3845549000E+00
+5 0.8094520000E+00 0.5127662001E+00
+6 0.3204740000E+00 0.1811135000E+00
+P 3
+1 0.1224148000E+01 -0.2112070099E+00
+2 0.4842630000E+00 0.7771998364E-01
+3 0.8409600000E-01 0.9898214464E+00
P 1
- 1 0.0320360 1.0000000
+1 0.3203600000E-01 0.1000000000E+01
D 3
- 1 13.6908500 8.589418E-02
- 2 3.5131540 3.784671E-01
- 3 1.0404340 7.161239E-01
+1 0.1369085000E+02 0.8589417880E-01
+2 0.3513154000E+01 0.3784670947E+00
+3 0.1040434000E+01 0.7161238900E+00
D 1
- 1 0.2869620 1.0000000
+1 0.2869620000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
VANADIUM
S 6
- 1 47354.3300000 1.784513E-03
- 2 7110.7870000 1.366754E-02
- 3 1619.5910000 6.736122E-02
- 4 456.3379000 2.330552E-01
- 5 146.0606000 4.806316E-01
- 6 49.7579100 3.474802E-01
+1 0.4735433000E+05 0.1784512997E-02
+2 0.7110787000E+04 0.1366753998E-01
+3 0.1619591000E+04 0.6736121989E-01
+4 0.4563379000E+03 0.2330551996E+00
+5 0.1460606000E+03 0.4806315992E+00
+6 0.4975791000E+02 0.3474801994E+00
S 6
- 1 968.1484000 0.0024106
- 2 230.2821000 0.0320724
- 3 74.1459100 0.1245942
- 4 27.6410700 -0.0348218
- 5 11.1147500 -0.6167374
- 6 4.5431130 -0.4509844
-P 6
- 1 968.1484000 0.0039950
- 2 230.2821000 0.0310406
- 3 74.1459100 0.1347747
- 4 27.6410700 0.3437279
- 5 11.1147500 0.4628759
- 6 4.5431130 0.2135547
+1 0.9681484000E+03 0.2410599011E-02
+2 0.2302821000E+03 0.3207243014E-01
+3 0.7414591000E+02 0.1245942006E+00
+4 0.2764107000E+02 -0.3482177015E-01
+5 0.1111475000E+02 -0.6167374027E+00
+6 0.4543113000E+01 -0.4509844020E+00
S 6
- 1 37.6405000 -0.0032332
- 2 12.2823800 0.0713074
- 3 5.2333660 0.2543820
- 4 2.2089500 -0.2933887
- 5 0.9178800 -0.7415695
- 6 0.3634120 -0.1909410
-P 6
- 1 37.6405000 -0.0064941
- 2 12.2823800 -0.0275345
- 3 5.2333660 0.0551628
- 4 2.2089500 0.3879672
- 5 0.9178800 0.5090258
- 6 0.3634120 0.1803840
+1 0.3764050000E+02 -0.3233199384E-02
+2 0.1228238000E+02 0.7130744847E-01
+3 0.5233366000E+01 0.2543820302E+00
+4 0.2208950000E+01 -0.2933887348E+00
+5 0.9178800000E+00 -0.7415695881E+00
+6 0.3634120000E+00 -0.1909410227E+00
S 3
- 1 1.3927810 0.0613970
- 2 0.5439130 0.3061130
- 3 0.0914760 -1.1548900
-P 3
- 1 1.3927810 -0.1891265
- 2 0.5439130 0.0800545
- 3 0.0914760 0.9877399
+1 0.1392781000E+01 0.6139702133E-01
+2 0.5439130000E+00 0.3061129568E+00
+3 0.9147600000E-01 -0.1154889837E+01
S 1
- 1 0.0343120 1.0000000
+1 0.3431200000E-01 0.1000000000E+01
+P 6
+1 0.9681484000E+03 0.3995005174E-02
+2 0.2302821000E+03 0.3104061135E-01
+3 0.7414591000E+02 0.1347747059E+00
+4 0.2764107000E+02 0.3437279150E+00
+5 0.1111475000E+02 0.4628759202E+00
+6 0.4543113000E+01 0.2135547093E+00
+P 6
+1 0.3764050000E+02 -0.6494056098E-02
+2 0.1228238000E+02 -0.2753453042E-01
+3 0.5233366000E+01 0.5516284083E-01
+4 0.2208950000E+01 0.3879672059E+00
+5 0.9178800000E+00 0.5090258077E+00
+6 0.3634120000E+00 0.1803840027E+00
+P 3
+1 0.1392781000E+01 -0.1891264918E+00
+2 0.5439130000E+00 0.8005452654E-01
+3 0.9147600000E-01 0.9877398574E+00
P 1
- 1 0.0343120 1.0000000
+1 0.3431200000E-01 0.1000000000E+01
D 3
- 1 16.0502500 8.599899E-02
- 2 4.1600630 3.802996E-01
- 3 1.2432650 7.127659E-01
+1 0.1605025000E+02 0.8599899166E-01
+2 0.4160063000E+01 0.3802996074E+00
+3 0.1243265000E+01 0.7127659138E+00
D 1
- 1 0.3442770 1.0000000
+1 0.3442770000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
CHROMIUM
S 6
- 1 51789.8100000 1.776182E-03
- 2 7776.8490000 1.360476E-02
- 3 1771.3850000 6.706925E-02
- 4 499.1588000 2.323104E-01
- 5 159.7982000 4.802410E-01
- 6 54.4702100 3.487653E-01
+1 0.5178981000E+05 0.1776181956E-02
+2 0.7776849000E+04 0.1360475966E-01
+3 0.1771385000E+04 0.6706924832E-01
+4 0.4991588000E+03 0.2323103942E+00
+5 0.1597982000E+03 0.4802409880E+00
+6 0.5447021000E+02 0.3487652913E+00
S 6
- 1 1064.3280000 0.0023997
- 2 253.2138000 0.0319489
- 3 81.6092400 0.1250868
- 4 30.4819300 -0.0322187
- 5 12.2943900 -0.6172284
- 6 5.0377220 -0.4525936
-P 6
- 1 1064.3280000 0.0039870
- 2 253.2138000 0.0310466
- 3 81.6092400 0.1350518
- 4 30.4819300 0.3448865
- 5 12.2943900 0.4628571
- 6 5.0377220 0.2110426
+1 0.1064328000E+04 0.2399669027E-02
+2 0.2532138000E+03 0.3194886035E-01
+3 0.8160924000E+02 0.1250868014E+00
+4 0.3048193000E+02 -0.3221866036E-01
+5 0.1229439000E+02 -0.6172284069E+00
+6 0.5037722000E+01 -0.4525936050E+00
S 6
- 1 41.5629100 -0.0034542
- 2 13.6762700 0.0721843
- 3 5.8443900 0.2544820
- 4 2.4716090 -0.2934534
- 5 1.0283080 -0.7385455
- 6 0.4072500 -0.1947157
-P 6
- 1 41.5629100 -0.0067225
- 2 13.6762700 -0.0280647
- 3 5.8443900 0.0582003
- 4 2.4716090 0.3916988
- 5 1.0283080 0.5047823
- 6 0.4072500 0.1790290
+1 0.4156291000E+02 -0.3454215978E-02
+2 0.1367627000E+02 0.7218427953E-01
+3 0.5844390000E+01 0.2544819984E+00
+4 0.2471609000E+01 -0.2934533981E+00
+5 0.1028308000E+01 -0.7385454952E+00
+6 0.4072500000E+00 -0.1947156987E+00
S 3
- 1 1.5714640 0.0589222
- 2 0.6055800 0.2976055
- 3 0.0985610 -1.1475060
-P 3
- 1 1.5714640 -0.1930100
- 2 0.6055800 0.0960562
- 3 0.0985610 0.9817609
+1 0.1571464000E+01 0.5892221460E-01
+2 0.6055800000E+00 0.2976056242E+00
+3 0.9856100000E-01 -0.1147506479E+01
S 1
- 1 0.0364590 1.0000000
+1 0.3645900000E-01 0.1000000000E+01
+P 6
+1 0.1064328000E+04 0.3986996969E-02
+2 0.2532138000E+03 0.3104661976E-01
+3 0.8160924000E+02 0.1350517989E+00
+4 0.3048193000E+02 0.3448864973E+00
+5 0.1229439000E+02 0.4628570964E+00
+6 0.5037722000E+01 0.2110425984E+00
+P 6
+1 0.4156291000E+02 -0.6722497017E-02
+2 0.1367627000E+02 -0.2806471007E-01
+3 0.5844390000E+01 0.5820028015E-01
+4 0.2471609000E+01 0.3916988010E+00
+5 0.1028308000E+01 0.5047823013E+00
+6 0.4072500000E+00 0.1790290005E+00
+P 3
+1 0.1571464000E+01 -0.1930100080E+00
+2 0.6055800000E+00 0.9605620398E-01
+3 0.9856100000E-01 0.9817609407E+00
P 1
- 1 0.0364590 1.0000000
+1 0.3645900000E-01 0.1000000000E+01
D 3
- 1 18.4193000 8.650816E-02
- 2 4.8126610 3.826699E-01
- 3 1.4464470 7.093772E-01
+1 0.1841930000E+02 0.8650816335E-01
+2 0.4812661000E+01 0.3826699148E+00
+3 0.1446447000E+01 0.7093772274E+00
D 1
- 1 0.4004130 1.0000000
+1 0.4004130000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
MANGANESE
S 6
- 1 56347.1400000 1.771580E-03
- 2 8460.9430000 1.357081E-02
- 3 1927.3250000 6.690605E-02
- 4 543.2343000 2.318541E-01
- 5 173.9905000 4.799046E-01
- 6 59.3600500 3.495737E-01
+1 0.5634714000E+05 0.1771579986E-02
+2 0.8460943000E+04 0.1357080989E-01
+3 0.1927325000E+04 0.6690604948E-01
+4 0.5432343000E+03 0.2318540982E+00
+5 0.1739905000E+03 0.4799045963E+00
+6 0.5936005000E+02 0.3495736973E+00
S 6
- 1 1165.4120000 0.0023888
- 2 277.3276000 0.0318171
- 3 89.4727800 0.1254670
- 4 33.4825600 -0.0295543
- 5 13.5403700 -0.6175160
- 6 5.5579720 -0.4544458
-P 6
- 1 1165.4120000 0.0039773
- 2 277.3276000 0.0310311
- 3 89.4727800 0.1351894
- 4 33.4825600 0.3457387
- 5 13.5403700 0.4629205
- 6 5.5579720 0.2090592
+1 0.1165412000E+04 0.2388751027E-02
+2 0.2773276000E+03 0.3181708036E-01
+3 0.8947278000E+02 0.1254670014E+00
+4 0.3348256000E+02 -0.2955431033E-01
+5 0.1354037000E+02 -0.6175160070E+00
+6 0.5557972000E+01 -0.4544458051E+00
S 6
- 1 45.8353200 -0.0036659
- 2 15.1877700 0.0723197
- 3 6.5007100 0.2544486
- 4 2.7515830 -0.2910380
- 5 1.1454040 -0.7359860
- 6 0.4536870 -0.1997617
-P 6
- 1 45.8353200 -0.0068876
- 2 15.1877700 -0.0284682
- 3 6.5007100 0.0603183
- 4 2.7515830 0.3938961
- 5 1.1454040 0.5013769
- 6 0.4536870 0.1792264
+1 0.4583532000E+02 -0.3665856137E-02
+2 0.1518777000E+02 0.7231971269E-01
+3 0.6500710000E+01 0.2544486095E+00
+4 0.2751583000E+01 -0.2910380108E+00
+5 0.1145404000E+01 -0.7359860274E+00
+6 0.4536870000E+00 -0.1997617074E+00
S 3
- 1 1.7579990 0.0562857
- 2 0.6670220 0.2897491
- 3 0.1051290 -1.1406530
-P 3
- 1 1.7579990 -0.5035024
- 2 0.6670220 0.2345011
- 3 0.1051290 0.9141257
+1 0.1757999000E+01 0.5628573186E-01
+2 0.6670220000E+00 0.2897491610E+00
+3 0.1051290000E+00 -0.1140653240E+01
S 1
- 1 0.0384180 1.0000000
+1 0.3841800000E-01 0.1000000000E+01
+P 6
+1 0.1165412000E+04 0.3977317926E-02
+2 0.2773276000E+03 0.3103111942E-01
+3 0.8947278000E+02 0.1351893975E+00
+4 0.3348256000E+02 0.3457386935E+00
+5 0.1354037000E+02 0.4629204913E+00
+6 0.5557972000E+01 0.2090591961E+00
+P 6
+1 0.4583532000E+02 -0.6887577902E-02
+2 0.1518777000E+02 -0.2846815959E-01
+3 0.6500710000E+01 0.6031831914E-01
+4 0.2751583000E+01 0.3938960944E+00
+5 0.1145404000E+01 0.5013768928E+00
+6 0.4536870000E+00 0.1792263974E+00
+P 3
+1 0.1757999000E+01 -0.5035023825E+00
+2 0.6670220000E+00 0.2345010919E+00
+3 0.1051290000E+00 0.9141256682E+00
P 1
- 1 0.0384180 1.0000000
+1 0.3841800000E-01 0.1000000000E+01
D 3
- 1 20.9435500 8.672702E-02
- 2 5.5104860 3.841883E-01
- 3 1.6650380 7.069071E-01
+1 0.2094355000E+02 0.8672702314E-01
+2 0.5510486000E+01 0.3841883139E+00
+3 0.1665038000E+01 0.7069071256E+00
D 1
- 1 0.4617330 1.0000000
+1 0.4617330000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
IRON
S 6
- 1 61132.6200000 1.766111E-03
- 2 9179.3420000 1.353038E-02
- 3 2090.8570000 6.673128E-02
- 4 589.2479000 2.314823E-01
- 5 188.7543000 4.797058E-01
- 6 64.4462900 3.501976E-01
+1 0.6113262000E+05 0.1766110976E-02
+2 0.9179342000E+04 0.1353037982E-01
+3 0.2090857000E+04 0.6673127910E-01
+4 0.5892479000E+03 0.2314822969E+00
+5 0.1887543000E+03 0.4797057935E+00
+6 0.6444629000E+02 0.3501975953E+00
S 6
- 1 1259.9800000 0.0024380
- 2 299.8761000 0.0322405
- 3 96.8491700 0.1265724
- 4 36.3102000 -0.0313990
- 5 14.7299600 -0.6207593
- 6 6.0660750 -0.4502914
-P 6
- 1 1259.9800000 0.0040280
- 2 299.8761000 0.0314465
- 3 96.8491700 0.1368317
- 4 36.3102000 0.3487236
- 5 14.7299600 0.4617931
- 6 6.0660750 0.2043058
+1 0.1259980000E+04 0.2438014027E-02
+2 0.2998761000E+03 0.3224048035E-01
+3 0.9684917000E+02 0.1265724014E+00
+4 0.3631020000E+02 -0.3139902035E-01
+5 0.1472996000E+02 -0.6207593068E+00
+6 0.6066075000E+01 -0.4502914050E+00
S 6
- 1 50.4348500 -0.0038733
- 2 16.8392900 0.0719660
- 3 7.1920860 0.2556591
- 4 3.0534200 -0.2882837
- 5 1.2736430 -0.7342822
- 6 0.5040910 -0.2049353
-P 6
- 1 50.4348500 -0.0070171
- 2 16.8392900 -0.0287766
- 3 7.1920860 0.0618138
- 4 3.0534200 0.3954946
- 5 1.2736430 0.4989059
- 6 0.5040910 0.1791251
+1 0.5043485000E+02 -0.3873255984E-02
+2 0.1683929000E+02 0.7196597971E-01
+3 0.7192086000E+01 0.2556590990E+00
+4 0.3053420000E+01 -0.2882836988E+00
+5 0.1273643000E+01 -0.7342821970E+00
+6 0.5040910000E+00 -0.2049352992E+00
S 3
- 1 1.9503160 0.0569487
- 2 0.7367210 0.2882915
- 3 0.1141770 -1.1381590
-P 3
- 1 1.9503160 -0.4593796
- 2 0.7367210 0.2852139
- 3 0.1141770 0.9076485
+1 0.1950316000E+01 0.5694869031E-01
+2 0.7367210000E+00 0.2882915015E+00
+3 0.1141770000E+00 -0.1138159006E+01
S 1
- 1 0.0411480 1.0000000
+1 0.4114800000E-01 0.1000000000E+01
+P 6
+1 0.1259980000E+04 0.4028018665E-02
+2 0.2998761000E+03 0.3144646739E-01
+3 0.9684917000E+02 0.1368316886E+00
+4 0.3631020000E+02 0.3487235710E+00
+5 0.1472996000E+02 0.4617930616E+00
+6 0.6066075000E+01 0.2043057830E+00
+P 6
+1 0.5043485000E+02 -0.7017127880E-02
+2 0.1683929000E+02 -0.2877659951E-01
+3 0.7192086000E+01 0.6181382895E-01
+4 0.3053420000E+01 0.3954945933E+00
+5 0.1273643000E+01 0.4989058915E+00
+6 0.5040910000E+00 0.1791250969E+00
+P 3
+1 0.1950316000E+01 -0.4593796163E+00
+2 0.7367210000E+00 0.2852139102E+00
+3 0.1141770000E+00 0.9076485323E+00
P 1
- 1 0.0411480 1.0000000
+1 0.4114800000E-01 0.1000000000E+01
D 3
- 1 23.1499400 8.876935E-02
- 2 6.1223680 3.896319E-01
- 3 1.8466010 7.014816E-01
+1 0.2314994000E+02 0.8876935479E-01
+2 0.6122368000E+01 0.3896319210E+00
+3 0.1846601000E+01 0.7014816379E+00
D 1
- 1 0.5043610 1.0000000
+1 0.5043610000E+00 1.0000000
F 1
- 1 0.8000000 1.0000000
+1 0.8000000000E+00 1.0000000
COBALT
S 6
- 1 66148.9900000 1.759787E-03
- 2 9933.0770000 1.348162E-02
- 3 2262.8160000 6.649342E-02
- 4 637.9154000 2.307939E-01
- 5 204.4122000 4.792919E-01
- 6 69.8253800 3.514097E-01
+1 0.6614899000E+05 0.1759787106E-02
+2 0.9933077000E+04 0.1348162081E-01
+3 0.2262816000E+04 0.6649342399E-01
+4 0.6379154000E+03 0.2307939139E+00
+5 0.2044122000E+03 0.4792919288E+00
+6 0.6982538000E+02 0.3514097211E+00
S 6
- 1 1378.8410000 0.0023763
- 2 328.2694000 0.0316745
- 3 106.0946000 0.1262888
- 4 39.8327500 -0.0258455
- 5 16.1862200 -0.6183491
- 6 6.6677880 -0.4567008
-P 6
- 1 1378.8410000 0.0039715
- 2 328.2694000 0.0310817
- 3 106.0946000 0.1357439
- 4 39.8327500 0.3476827
- 5 16.1862200 0.4626340
- 6 6.6677880 0.2051632
+1 0.1378841000E+04 0.2376276103E-02
+2 0.3282694000E+03 0.3167450137E-01
+3 0.1060946000E+03 0.1262888054E+00
+4 0.3983275000E+02 -0.2584552112E-01
+5 0.1618622000E+02 -0.6183491267E+00
+6 0.6667788000E+01 -0.4567008197E+00
S 6
- 1 54.5235500 -0.0039930
- 2 18.2978300 0.0740966
- 3 7.8673480 0.2542000
- 4 3.3405340 -0.2921657
- 5 1.3937560 -0.7318703
- 6 0.5513260 -0.2040784
-P 6
- 1 54.5235500 -0.0072908
- 2 18.2978300 -0.0292603
- 3 7.8673480 0.0656415
- 4 3.3405340 0.4000652
- 5 1.3937560 0.4950236
- 6 0.5513260 0.1758240
+1 0.5452355000E+02 -0.3993003860E-02
+2 0.1829783000E+02 0.7409662740E-01
+3 0.7867348000E+01 0.2541999911E+00
+4 0.3340534000E+01 -0.2921656898E+00
+5 0.1393756000E+01 -0.7318702744E+00
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S 3
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NICKEL
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ZINC
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+$END
\ No newline at end of file
diff --git a/data/basis/6zapa-nr b/data/basis/6zapa-nr
new file mode 100644
index 00000000..8f863d8b
--- /dev/null
+++ b/data/basis/6zapa-nr
@@ -0,0 +1,2000 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 6ZaPa-NR
+! Description: Sextuple Zeta augmented + polarization (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
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+14 0.3097250000E+00 0.2939584522E-03
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+1 0.8199240000E+00 0.1000000000E+01
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+I 1
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+
+ARGON
+S 16
+1 0.5845635030E+07 0.2139273512E-05
+2 0.1034883655E+07 0.1433490759E-04
+3 0.2328368189E+06 0.8137822029E-04
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+5 0.2013511381E+05 0.1346726724E-02
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+7 0.2814403415E+04 0.1275222402E-01
+8 0.1180819442E+04 0.3378404770E-01
+9 0.5221011460E+03 0.8090288993E-01
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+11 0.1135832460E+03 0.2864382501E+00
+12 0.5486795200E+02 0.3321132559E+00
+13 0.2688189400E+02 0.1930001321E+00
+14 0.1328030000E+02 0.3480586159E-01
+15 0.6576815000E+01 0.2209138607E-02
+16 0.3243273000E+01 0.2282152655E-03
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+2 0.5221011460E+03 -0.1226855715E-02
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+9 0.3243273000E+01 0.4678452494E+00
+10 0.1579521000E+01 0.1158548990E+00
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+2 0.5486795200E+02 0.6763551693E-03
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+9 0.3447810000E+00 0.5556982967E+00
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+1 0.5405850000E+00 0.1000000000E+01
+S 1
+1 0.6505189300E-01 0.1000000000E+01
+P 14
+1 0.1437434089E+05 0.1335492531E-04
+2 0.3680390744E+04 0.1122143876E-03
+3 0.1164840298E+04 0.7108641705E-03
+4 0.4331796170E+03 0.3335262373E-02
+5 0.1815645730E+03 0.1234393033E-01
+6 0.8294312800E+02 0.3730038388E-01
+7 0.4021201900E+02 0.9383385782E-01
+8 0.2026448300E+02 0.1886258644E+00
+9 0.1044619900E+02 0.2909666176E+00
+10 0.5440600000E+01 0.3242900086E+00
+11 0.2834850000E+01 0.2013078577E+00
+12 0.1465436000E+01 0.4820627364E-01
+13 0.7455340000E+00 0.3651140884E-02
+14 0.3700130000E+00 0.2964187830E-03
+P 10
+1 0.4021201900E+02 -0.9179140476E-03
+2 0.2026448300E+02 -0.2762694198E-02
+3 0.1044619900E+02 -0.7380309891E-02
+4 0.5440600000E+01 -0.1452275790E-01
+5 0.2834850000E+01 0.1039341711E-01
+6 0.1465436000E+01 0.1513734533E+00
+7 0.7455340000E+00 0.3195147875E+00
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+9 0.1772560000E+00 0.2475408817E+00
+10 0.8085800000E-01 0.5805278847E-01
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+D 1
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+1 0.5216610000E+00 0.1000000000E+01
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+1 0.1893751000E+01 0.1000000000E+01
+H 1
+1 0.8757230000E+00 0.1000000000E+01
+H 1
+1 0.4049580000E+00 0.1000000000E+01
+I 1
+1 0.1492667440E+01 0.1000000000E+01
+$END
\ No newline at end of file
diff --git a/data/basis/6zp b/data/basis/6zp
deleted file mode 100644
index 61c79c16..00000000
--- a/data/basis/6zp
+++ /dev/null
@@ -1,1291 +0,0 @@
-HYDROGEN
-S 3
- 1 413.369971597 0.0002692
- 2 62.330232988 0.0020682
- 3 14.255055711 0.0106912
-S 1
- 1 4.044568693 1.0000000
-S 1
- 1 1.319165258 1.0000000
-S 1
- 1 0.474574194 1.0000000
-S 1
- 1 0.183159491 1.0000000
-S 1
- 1 0.072984498 1.0000000
-P 1
- 1 5.4121100 1.0000000
-P 1
- 1 1.6442970 1.0000000
-P 1
- 1 0.6627230 1.0000000
-P 1
- 1 0.3239300 1.0000000
-P 1
- 1 0.1486000 1.0000000
-D 1
- 1 4.7343880 1.0000000
-D 1
- 1 1.8481740 1.0000000
-D 1
- 1 0.7761000 1.0000000
-D 1
- 1 0.3489300 1.0000000
-F 1
- 1 4.52829099 1.0000000
-F 1
- 1 1.99296049 1.0000000
-F 1
- 1 0.78933049 1.0000000
-G 1
- 1 2.41711199 1.0000000
-G 1
- 1 0.90120199 1.0000000
-H 1
- 1 2.57312199 1.0000000
-
-HELIUM
-S 3
- 1 1086.495243004 0.0003803
- 2 165.242902535 0.0028881
- 3 37.929919691 0.0146802
-S 1
- 1 10.805361499 1.0000000
-S 1
- 1 3.513694169 1.0000000
-S 1
- 1 1.228976142 1.0000000
-S 1
- 1 0.444880457 1.0000000
-S 1
- 1 0.163392664 1.0000000
-P 1
- 1 11.9433800 1.0000000
-P 1
- 1 4.1796610 1.0000000
-P 1
- 1 1.8434490 1.0000000
-P 1
- 1 0.8152730 1.0000000
-P 1
- 1 0.3325730 1.0000000
-D 1
- 1 10.6300900 1.0000000
-D 1
- 1 4.0577220 1.0000000
-D 1
- 1 1.7068160 1.0000000
-D 1
- 1 0.6555560 1.0000000
-F 1
- 1 8.18598999 1.0000000
-F 1
- 1 3.054164995 1.0000000
-F 1
- 1 1.128344995 1.0000000
-G 1
- 1 5.78051999 1.0000000
-G 1
- 1 1.92431799 1.0000000
-H 1
- 1 3.60489999 1.0000000
-
-LITHIUM
-S 7
- 1 9382.29798748 0.0016192
- 2 3755.51235139 0.0013971
- 3 1503.24291983 0.0091173
- 4 601.71264653 0.0237087
- 5 240.85136488 0.0783876
- 6 96.40711443 0.2388443
- 7 38.58949156 0.7194648
-S 2
- 1 15.44646230 0.3024315
- 2 6.18285414 0.7281507
-S 1
- 1 2.47485052 1.0000000
-S 1
- 1 0.99062423 1.0000000
-S 1
- 1 0.39652349 1.0000000
-S 1
- 1 0.15871899 1.0000000
-S 1
- 1 0.06353146 1.0000000
-S 1
- 1 0.02543014 1.0000000
-P 4
- 1 20.87808408 0.0148088
- 2 5.50248605 0.0788979
- 3 2.10231685 0.2473161
- 4 0.80322533 0.7559203
-P 1
- 1 0.32584287 1.0000000
-P 1
- 1 0.14877800 1.0000000
-P 1
- 1 0.06793119 1.0000000
-P 1
- 1 0.03101699 1.0000000
-P 1
- 1 0.01416218 1.0000000
-D 1
- 1 1.01968907 1.0000000
-D 1
- 1 0.47859304 1.0000000
-D 1
- 1 0.23877230 1.0000000
-D 1
- 1 0.11897678 1.0000000
-D 1
- 1 0.05702008 1.0000000
-F 1
- 1 1.08694227 1.0000000
-F 1
- 1 0.54146567 1.0000000
-F 1
- 1 0.26000081 1.0000000
-F 1
- 1 0.12677577 1.0000000
-G 1
- 1 0.52888693 1.0000000
-G 1
- 1 0.25486621 1.0000000
-G 1
- 1 0.09809569 1.0000000
-H 1
- 1 0.48429317 1.0000000
-H 1
- 1 0.15089778 1.0000000
-I 1
- 1 0.25178871 1.0000000
-
-BERYLLIUM
-S 7
- 1 31968.626657127 0.0005404
- 2 6145.867841475 0.0021820
- 3 3070.065944007 0.0034043
- 4 1061.894789521 0.0209252
- 5 340.107339475 0.0789229
- 6 121.184926908 0.2530201
- 7 47.237674418 0.7149697
-S 2
- 1 19.495393563 0.3369853
- 2 8.356917321 0.6911550
-S 1
- 1 3.687035959 1.0000000
-S 1
- 1 1.682157536 1.0000000
-S 1
- 1 0.782552463 1.0000000
-S 1
- 1 0.243634357 1.0000000
-S 1
- 1 0.099241133 1.0000000
-S 1
- 1 0.040864360 1.0000000
-P 4
- 1 63.296147172 0.0106225
- 2 13.747054031 0.0807978
- 3 5.085851234 0.2595571
- 4 2.158359813 0.7349959
-P 1
- 1 0.849809015 1.0000000
-P 1
- 1 0.351078684 1.0000000
-P 1
- 1 0.169471374 1.0000000
-P 1
- 1 0.070136173 1.0000000
-P 1
- 1 0.025933671 1.0000000
-D 1
- 1 0.7873800 1.0000000
-D 1
- 1 0.3956619 1.0000000
-D 1
- 1 0.2092099 1.0000000
-D 1
- 1 0.0961110 1.0000000
-F 1
- 1 0.7212600 1.0000000
-F 1
- 1 0.3418500 1.0000000
-F 1
- 1 0.1562200 1.0000000
-G 1
- 1 1.0738931 1.0000000
-G 1
- 1 0.5410350 1.0000000
-G 1
- 1 0.2305000 1.0000000
-H 1
- 1 0.7067300 1.0000000
-H 1
- 1 0.3364200 1.0000000
-I 1
- 1 0.5396300 1.0000000
-
-BORON
-S 7
- 1 47300.941349898 0.0004750
- 2 8992.190674652 0.0024632
- 3 2792.179954473 0.0079806
- 4 1063.714803694 0.0245880
- 5 410.460429614 0.0806683
- 6 159.721472551 0.2493657
- 7 63.879674324 0.7088500
-S 2
- 1 26.323638324 0.3429148
- 2 11.188982517 0.6860139
-S 1
- 1 4.892560210 1.0000000
-S 1
- 1 2.177370132 1.0000000
-S 1
- 1 0.923273692 1.0000000
-S 1
- 1 0.394753458 1.0000000
-S 1
- 1 0.162325687 1.0000000
-S 1
- 1 0.066927934 1.0000000
-P 4
- 1 83.717687501 0.0100511
- 2 23.000096334 0.0597598
- 3 8.297221173 0.2389389
- 4 3.256435207 0.7736047
-P 1
- 1 1.343746320 1.0000000
-P 1
- 1 0.573864406 1.0000000
-P 1
- 1 0.246536109 1.0000000
-P 1
- 1 0.105505182 1.0000000
-P 1
- 1 0.044543678 1.0000000
-D 1
- 1 2.8618391365 1.0000000
-D 1
- 1 1.43932353 1.0000000
-D 1
- 1 0.71833666 1.0000000
-D 1
- 1 0.35426833 1.0000000
-D 1
- 1 0.139363165 1.0000000
-F 1
- 1 1.8428801 1.0000000
-F 1
- 1 0.9366990 1.0000000
-F 1
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-F 1
- 1 0.2050505 1.0000000
-G 1
- 1 1.5713711 1.0000000
-G 1
- 1 0.7908355 1.0000000
-G 1
- 1 0.3541755 1.0000000
-H 1
- 1 1.2092510 1.0000000
-H 1
- 1 0.5515510 1.0000000
-I 1
- 1 0.9157510 1.0000000
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-CARBON
-S 7
- 1 80913.543348320 0.0003604
- 2 17853.174949228 0.0015775
- 3 5189.079698775 0.0067777
- 4 1691.024118462 0.0245126
- 5 615.028210806 0.0791452
- 6 236.055595694 0.2469934
- 7 93.140232439 0.7147355
-S 2
- 1 38.112412810 0.3429169
- 2 16.204545010 0.6859936
-S 1
- 1 7.102889231 1.0000000
-S 1
- 1 3.173594595 1.0000000
-S 1
- 1 1.355667800 1.0000000
-S 1
- 1 0.570738749 1.0000000
-S 1
- 1 0.233513993 1.0000000
-S 1
- 1 0.096065910 1.0000000
-P 4
- 1 136.586070035 0.0082811
- 2 34.242323268 0.0585709
- 3 11.958633684 0.2374407
- 4 4.720598317 0.7761906
-P 1
- 1 1.959832626 1.0000000
-P 1
- 1 0.848060160 1.0000000
-P 1
- 1 0.370447645 1.0000000
-P 1
- 1 0.161035184 1.0000000
-P 1
- 1 0.068162727 1.0000000
-D 1
- 1 4.91478466 1.0000000
-D 1
- 1 2.3102744 1.0000000
-D 1
- 1 1.16606538 1.0000000
-D 1
- 1 0.55026076 1.0000000
-D 1
- 1 0.21096538 1.0000000
-F 1
- 1 2.7537401 1.0000000
-F 1
- 1 1.3758390 1.0000000
-F 1
- 1 0.6837855 1.0000000
-F 1
- 1 0.2947155 1.0000000
-G 1
- 1 2.4025831 1.0000000
-G 1
- 1 1.2052450 1.0000000
-G 1
- 1 0.5344650 1.0000000
-H 1
- 1 1.8010840 1.0000000
-H 1
- 1 0.8151140 1.0000000
-I 1
- 1 1.4334740 1.0000000
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-NITROGEN
-S 7
- 1 95844.68625705 0.0005273
- 2 16969.89922942 0.0029785
- 3 5193.04456261 0.0095312
- 4 2025.57442473 0.0268500
- 5 839.54304012 0.0794780
- 6 342.72831354 0.2434144
- 7 138.48708162 0.7109960
-S 2
- 1 56.67387194 0.3324589
- 2 23.79436621 0.6967720
-S 1
- 1 10.24806199 1.0000000
-S 1
- 1 4.49689515 1.0000000
-S 1
- 1 1.85867553 1.0000000
-S 1
- 1 0.80261038 1.0000000
-S 1
- 1 0.33141150 1.0000000
-S 1
- 1 0.13559976 1.0000000
-P 4
- 1 216.28054816 0.0062736
- 2 52.41616717 0.0494568
- 3 17.21137548 0.2317300
- 4 6.49308151 0.7915031
-P 1
- 1 2.65921789 1.0000000
-P 1
- 1 1.13840924 1.0000000
-P 1
- 1 0.49352165 1.0000000
-P 1
- 1 0.21375948 1.0000000
-P 1
- 1 0.09046468 1.0000000
-D 1
- 1 7.36271954 1.0000000
-D 1
- 1 3.07542186 1.0000000
-D 1
- 1 1.54384835 1.0000000
-D 1
- 1 0.70142697 1.0000000
-D 1
- 1 0.27481369 1.0000000
-F 1
- 1 3.65493112 1.0000000
-F 1
- 1 1.83473958 1.0000000
-F 1
- 1 0.92889381 1.0000000
-F 1
- 1 0.39351568 1.0000000
-G 1
- 1 3.58313471 1.0000000
-G 1
- 1 1.79511639 1.0000000
-G 1
- 1 0.77029503 1.0000000
-H 1
- 1 1.17427400 1.0000000
-H 1
- 1 2.69786844 1.0000000
-I 1
- 1 2.04885226 1.0000000
-
-OXYGEN
-S 7
- 1 123363.374580643 0.0005029
- 2 22467.840596376 0.0028293
- 3 6544.566271162 0.0100726
- 4 2466.448628040 0.0283597
- 5 1019.998720041 0.0828026
- 6 419.615636843 0.2480257
- 7 172.617730061 0.7016781
-S 2
- 1 71.896899099 0.3339381
- 2 30.486201040 0.6947420
-S 1
- 1 13.213248507 1.0000000
-S 1
- 1 5.801612722 1.0000000
-S 1
- 1 2.347757925 1.0000000
-S 1
- 1 1.034356498 1.0000000
-S 1
- 1 0.428010371 1.0000000
-S 1
- 1 0.173781635 1.0000000
-P 4
- 1 261.105904701 0.0067508
- 2 66.118411658 0.0492931
- 3 22.192197924 0.2294988
- 4 8.409916315 0.7926278
-P 1
- 1 3.459344570 1.0000000
-P 1
- 1 1.485018781 1.0000000
-P 1
- 1 0.636151582 1.0000000
-P 1
- 1 0.266859692 1.0000000
-P 1
- 1 0.107782439 1.0000000
-D 1
- 1 8.203030805 1.0000000
-D 1
- 1 3.771875138 1.0000000
-D 1
- 1 1.861857932 1.0000000
-D 1
- 1 0.829034459 1.0000000
-D 1
- 1 0.321298310 1.0000000
-F 1
- 1 4.810316087 1.0000000
-F 1
- 1 2.355805679 1.0000000
-F 1
- 1 1.127103281 1.0000000
-F 1
- 1 0.458318036 1.0000000
-G 1
- 1 4.870778466 1.0000000
-G 1
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diff --git a/data/basis/7zapa-nr b/data/basis/7zapa-nr
new file mode 100644
index 00000000..64486d70
--- /dev/null
+++ b/data/basis/7zapa-nr
@@ -0,0 +1,2479 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version v0.8.12
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: 7ZaPa-NR
+! Description: 7Zeta augmented + polarization (nonrelativistic)
+! Role: orbital
+! Version: 1 (Data from Supplemental Information of publications)
+!----------------------------------------------------------------------
+
+
+$DATA
+
+HYDROGEN
+S 12
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+3 0.2020220330E+03 0.4090344007E-03
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\ No newline at end of file
diff --git a/data/basis/ano-rcc b/data/basis/ano-rcc
index ea1998ae..707910d9 100644
--- a/data/basis/ano-rcc
+++ b/data/basis/ano-rcc
@@ -1,57305 +1,57235 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: ANO-RCC
+! Description: Full ANO-RCC basis
+! Role: orbital
+! Version: 1 (Data from OpenMolCAS)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 8
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- 2 28.2765960000 0.00749196
- 3 6.4248300000 0.03759541
- 4 1.8150410000 0.14339498
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- 6 0.2121490000 0.43829736
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- 8 0.0279620000 0.02102287
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+5 .59106300 .34863630
+6 .21214900 .43829736
+7 .07989100 .16510661
+8 .02796200 .02102287
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- 3 6.4248300000 -0.0504953
- 4 1.8150410000 -0.2073855
- 5 0.5910630000 -0.4350885
- 6 0.2121490000 -0.0247297
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+6 .21214900 -.0247297
+7 .07989100 .32252599
+8 .02796200 .70727538
S 8
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- 3 6.4248300000 0.08963935
- 4 1.8150410000 0.44229071
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- 8 0.0279620000 1.1417685
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+8 .02796200 1.1417685
S 8
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- 3 6.4248300000 -0.4451663
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S 8
- 1 188.6144500000 0.01478099
- 2 28.2765960000 0.09403187
- 3 6.4248300000 0.53618016
- 4 1.8150410000 -0.6089639
- 5 0.5910630000 -1.1148890
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+6 .21214900 3.4820812
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S 8
- 1 188.6144500000 -0.0212892
- 2 28.2765960000 -0.1095596
- 3 6.4248300000 -1.4818260
- 4 1.8150410000 3.0272963
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P 4
- 1 2.3050000000 0.11279019
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- 3 0.2823620000 0.47000773
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P 4
- 1 2.3050000000 -0.2108688
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P 4
- 1 2.3050000000 0.75995011
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- 3 0.2823620000 -1.3710140
- 4 0.0988270000 1.0593155
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P 4
- 1 2.3050000000 -1.4427420
- 2 0.8067500000 2.3489914
- 3 0.2823620000 -1.9911520
- 4 0.0988270000 0.90505601
+1 2.3050000 -1.442742
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D 3
- 1 1.8190000000 0.27051341
- 2 0.7276000000 0.55101250
- 3 0.2910400000 0.33108664
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D 3
- 1 1.8190000000 -0.7938035
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- 3 0.2910400000 0.86200334
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D 3
- 1 1.8190000000 1.3082770
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- 3 0.2910400000 1.2498888
+1 1.8190000 1.3082770
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+3 .29104000 1.2498888
F 1
- 1 0.9701090000 1.0000000
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HELIUM
S 9
- 1 1149.2705000000 0.00035774
- 2 172.0445700000 0.00277289
- 3 39.0804650000 0.01429838
- 4 11.0361730000 0.05586749
- 5 3.5641520000 0.16336284
- 6 1.2404430000 0.33133146
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S 9
- 1 1149.2705000000 -0.0005306
- 2 172.0445700000 -0.0040330
- 3 39.0804650000 -0.0225804
- 4 11.0361730000 -0.1026255
- 5 3.5641520000 -0.4577114
- 6 1.2404430000 -0.6059653
- 7 0.4473160000 0.57131336
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- 9 0.0574720000 0.01165900
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S 9
- 1 1149.2705000000 0.00070544
- 2 172.0445700000 0.00705199
- 3 39.0804650000 0.03126037
- 4 11.0361730000 0.32197965
- 5 3.5641520000 1.0047488
- 6 1.2404430000 -1.2908040
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- 8 0.1642060000 0.95308829
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S 9
- 1 1149.2705000000 -0.0004722
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- 3 39.0804650000 -0.0194099
- 4 11.0361730000 -0.7127356
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- 6 1.2404430000 1.9343339
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S 9
- 1 1149.2705000000 0.00093393
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- 3 39.0804650000 0.07393500
- 4 11.0361730000 1.4706183
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S 9
- 1 1149.2705000000 -0.0027667
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- 3 39.0804650000 -0.2869760
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S 9
- 1 1149.2705000000 0.01263588
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- 3 39.0804650000 1.9186237
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P 4
- 1 4.5500000000 0.08926060
- 2 1.5925000000 0.38050238
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P 4
- 1 4.5500000000 -0.1867350
- 2 1.5925000000 -0.5117345
- 3 0.5573750000 -0.1981506
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P 4
- 1 4.5500000000 0.85489228
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- 3 0.5573750000 -1.2638120
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P 4
- 1 4.5500000000 -1.3937500
- 2 1.5925000000 2.3779635
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D 3
- 1 3.4000000000 0.28055213
- 2 1.3600000000 0.56558317
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D 3
- 1 3.4000000000 -0.9514716
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D 3
- 1 3.4000000000 1.1961949
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- 3 0.5440000000 1.3544902
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F 1
- 1 1.8133330000 1.0000000
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F 1
- 1 0.7253330000 1.0000000
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LITHIUM
S 14
- 1 9497.9344000000 0.00009669
- 2 1416.8112000000 0.00060871
- 3 321.4599400000 0.00310152
- 4 91.1241630000 0.01266905
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- 6 11.0176310000 0.11501833
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- 8 1.8312560000 0.35843001
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S 14
- 1 9497.9344000000 -0.00001245
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- 3 321.4599400000 -0.00040071
- 4 91.1241630000 -0.00164525
- 5 29.9998910000 -0.00563460
- 6 11.0176310000 -0.01590781
- 7 4.3728010000 -0.03612582
- 8 1.8312560000 -0.06459928
- 9 0.8022610000 -0.10083218
- 10 0.3626480000 -0.09757614
- 11 0.1139950000 0.23012159
- 12 0.0512370000 0.61023898
- 13 0.0224680000 0.28494061
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S 14
- 1 9497.9344000000 0.00011649
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S 14
- 1 9497.9344000000 -0.00010463
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- 3 321.4599400000 -0.00339550
- 4 91.1241630000 -0.01530456
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- 7 4.3728010000 -0.44973791
- 8 1.8312560000 0.15356532
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S 14
- 1 9497.9344000000 0.00018111
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- 3 321.4599400000 0.00614057
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- 8 1.8312560000 -1.42596207
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S 14
- 1 9497.9344000000 -0.00007921
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S 14
- 1 9497.9344000000 0.00041212
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S 14
- 1 9497.9344000000 -0.00030282
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- 3 321.4599400000 -0.01796344
- 4 91.1241630000 -0.03355851
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P 9
- 1 13.1195040000 0.00152494
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- 4 0.4357784000 0.04934293
- 5 0.1802432000 0.16235540
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P 9
- 1 13.1195040000 -0.07215630
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- 3 1.0988005000 -0.21512925
- 4 0.4357784000 -0.07684631
- 5 0.1802432000 -0.35543491
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P 9
- 1 13.1195040000 0.11984382
- 2 3.0774242000 0.55560784
- 3 1.0988005000 0.22513006
- 4 0.4357784000 0.04223077
- 5 0.1802432000 -0.43280159
- 6 0.0761333000 -0.46827384
- 7 0.0325465000 0.47817999
- 8 0.0140182000 0.28103800
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+1 13.119504 0.11984382
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P 9
- 1 13.1195040000 -0.30915372
- 2 3.0774242000 -0.59709533
- 3 1.0988005000 0.60549446
- 4 0.4357784000 0.42018461
- 5 0.1802432000 0.30745194
- 6 0.0761333000 -1.01441727
- 7 0.0325465000 0.24541971
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+6 .07613330 -1.01441727
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+8 .01401820 0.35445602
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P 9
- 1 13.1195040000 0.61481154
- 2 3.0774242000 0.16279677
- 3 1.0988005000 -1.17473908
- 4 0.4357784000 0.75127063
- 5 0.1802432000 0.78121340
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- 8 0.0140182000 0.52014920
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+6 .07613330 -1.06287704
+7 .03254650 -0.02327225
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P 9
- 1 13.1195040000 -0.89636830
- 2 3.0774242000 1.23296100
- 3 1.0988005000 -0.60962212
- 4 0.4357784000 -0.96853951
- 5 0.1802432000 1.74142530
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- 7 0.0325465000 -0.29340478
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+6 .07613330 -0.96658827
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P 9
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- 3 1.0988005000 2.90735618
- 4 0.4357784000 -3.50028560
- 5 0.1802432000 2.58157812
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D 4
- 1 0.4500000000 0.02689650
- 2 0.1575000000 0.48518571
- 3 0.0551250000 0.57737347
- 4 0.0192938000 0.05653272
+1 .45000000 0.02689650
+2 .15750000 0.48518571
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+4 .01929380 0.05653272
D 4
- 1 0.4500000000 -0.30894060
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- 4 0.0192938000 0.41152708
+1 .45000000 -0.30894060
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D 4
- 1 0.4500000000 1.21084238
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+1 .45000000 1.21084238
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D 4
- 1 0.4500000000 -0.61203586
- 2 0.1575000000 1.32917609
- 3 0.0551250000 -1.66098453
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+1 .45000000 -0.61203586
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F 3
- 1 0.2400000000 0.36815571
- 2 0.0960000000 0.56209071
- 3 0.0384000000 0.25828445
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+2 .09600000 0.56209071
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F 3
- 1 0.2400000000 -0.99722204
- 2 0.0960000000 0.42999173
- 3 0.0384000000 0.52415912
+1 .24000000 -0.99722204
+2 .09600000 0.42999173
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G 1
- 1 0.1280000000 1.0000000
+1 0.128000 1.00000000
BERYLLIUM
S 14
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S 14
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- 3 760.3504000000 -0.00043022
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S 14
- 1 22628.5990000000 0.00003160
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- 3 760.3504000000 0.00085374
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- 5 67.2234680000 0.01436172
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S 14
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S 14
- 1 22628.5990000000 0.00009804
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S 14
- 1 22628.5990000000 -0.00017686
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S 14
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S 14
- 1 22628.5990000000 -0.00022301
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S 14
- 1 22628.5990000000 0.00038693
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- 3 760.3504000000 0.02010826
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- 5 67.2234680000 1.00490015
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P 9
- 1 33.7101840000 0.00106996
- 2 8.0576495000 0.00682855
- 3 2.8364714000 0.02119065
- 4 1.0999657000 0.05843696
- 5 0.4433964000 0.20209208
- 6 0.1822264000 0.45829531
- 7 0.0757241000 0.36912396
- 8 0.0316854000 0.06611471
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+1 33.710184 0.00106996
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+6 .18222640 0.45829531
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+8 .03168540 0.06611471
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P 9
- 1 33.7101840000 -0.01659600
- 2 8.0576495000 -0.11997114
- 3 2.8364714000 -0.13109623
- 4 1.0999657000 0.01071632
- 5 0.4433964000 -0.23313044
- 6 0.1822264000 -0.71311383
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+1 33.710184 -0.01659600
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P 9
- 1 33.7101840000 0.06486615
- 2 8.0576495000 0.46611617
- 3 2.8364714000 0.48921216
- 4 1.0999657000 0.13742016
- 5 0.4433964000 -0.15589990
- 6 0.1822264000 -0.40942975
- 7 0.0757241000 0.17546203
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+1 33.710184 0.06486615
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P 9
- 1 33.7101840000 -0.15278219
- 2 8.0576495000 -0.66442783
- 3 2.8364714000 0.18948013
- 4 1.0999657000 0.72129469
- 5 0.4433964000 0.34574574
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+1 33.710184 -0.15278219
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P 9
- 1 33.7101840000 0.32068662
- 2 8.0576495000 0.66802621
- 3 2.8364714000 -1.18194200
- 4 1.0999657000 0.08498907
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- 6 0.1822264000 -0.92948773
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P 9
- 1 33.7101840000 -0.60161911
- 2 8.0576495000 0.02463304
- 3 2.8364714000 1.24553374
- 4 1.0999657000 -2.18499976
- 5 0.4433964000 1.62852277
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P 9
- 1 33.7101840000 0.84004518
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- 3 2.8364714000 0.95450975
- 4 1.0999657000 0.12867443
- 5 0.4433964000 -1.65345035
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P 9
- 1 33.7101840000 -0.72162869
- 2 8.0576495000 1.54593171
- 3 2.8364714000 -2.62483394
- 4 1.0999657000 3.50109134
- 5 0.4433964000 -3.87763450
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D 4
- 1 16.8185200000 0.00066842
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- 3 0.6012990000 0.20269417
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+1 16.81852 0.00066842
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D 4
- 1 16.8185200000 -0.26318854
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D 4
- 1 16.8185200000 0.28484707
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+1 16.81852 0.28484707
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D 4
- 1 16.8185200000 -1.11567551
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D 1
- 1 0.0633790000 1.0000000
+1 0.063379 1.0
F 2
- 1 12.0076090000 0.00635664
- 2 0.4115559000 0.99991733
+1 12.0076090 0.00635664
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F 2
- 1 12.0076090000 -1.00002809
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G 1
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BORON
S 14
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S 14
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S 14
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S 14
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S 14
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S 14
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S 14
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S 14
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S 14
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P 9
- 1 55.0000000000 0.00122980
- 2 13.3661010000 0.00882738
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- 4 1.4812560000 0.11500318
- 5 0.6021360000 0.27336740
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+6 .25563600 0.40619721
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P 9
- 1 55.0000000000 -0.00324382
- 2 13.3661010000 -0.02658910
- 3 4.1353940000 -0.06970870
- 4 1.4812560000 -0.13763413
- 5 0.6021360000 -0.58580794
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P 9
- 1 55.0000000000 0.03458431
- 2 13.3661010000 0.29668796
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- 4 1.4812560000 0.31851440
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P 9
- 1 55.0000000000 -0.06011407
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- 4 1.4812560000 0.44597889
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P 9
- 1 55.0000000000 0.12787751
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P 9
- 1 55.0000000000 -0.30910002
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- 4 1.4812560000 -0.98348023
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P 9
- 1 55.0000000000 0.52401228
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- 3 4.1353940000 -1.15276901
- 4 1.4812560000 2.63637865
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P 9
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D 5
- 1 20.2723890000 0.00125052
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D 5
- 1 20.2723890000 -0.00241809
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D 5
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D 5
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D 5
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F 3
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+1 1.313827 0.09115548
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F 3
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+1 1.313827 -0.45199209
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F 3
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+1 1.313827 1.30397585
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G 1
- 1 0.6569130000 1.0000000
+1 0.656913 1.0
G 1
- 1 0.2627650000 1.0000000
+1 0.262765 1.0
CARBON
S 14
- 1 50557.5010000 0.0001128874
- 2 7524.7856000 0.0005295373
- 3 1694.3276000 0.0024500383
- 4 472.8227900 0.0100539847
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S 14
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- 3 1694.3276000 -0.0005456275
- 4 472.8227900 -0.0022450771
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S 14
- 1 50557.5010000 0.0000161788
- 2 7524.7856000 0.0000749712
- 3 1694.3276000 0.0003573467
- 4 472.8227900 0.0014349316
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- 12 0.24606800 -0.0666273399
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S 14
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S 14
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S 14
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S 14
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S 14
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P 9
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P 9
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P 9
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P 9
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P 9
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P 9
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P 9
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P 9
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D 4
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D 4
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D 4
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D 4
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F 3
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F 3
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F 3
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G 2
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G 2
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NITROGEN
S 14
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S 14
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S 14
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S 14
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S 14
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S 14
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S 14
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OXYGEN
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P 9
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P 9
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D 4
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D 4
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D 4
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D 4
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F 3
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F 3
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F 3
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G 2
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G 2
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FLUORINE
S 14
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S 14
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S 14
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S 14
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S 14
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S 14
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P 9
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P 9
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P 9
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P 9
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P 9
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P 9
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P 9
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D 4
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D 4
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D 4
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D 4
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F 3
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F 3
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F 3
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G 2
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G 2
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NEON
S 14
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S 14
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S 14
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S 14
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S 14
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S 14
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S 14
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S 14
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P 9
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P 9
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P 9
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P 9
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P 9
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P 9
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P 9
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D 4
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D 4
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D 4
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D 4
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F 3
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F 3
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F 3
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G 2
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G 2
- 1 4.9082040000 -1.16380774
- 2 1.9632810000 0.96467045
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+2 1.963281 0.96467045
SODIUM
S 17
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S 17
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S 17
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S 17
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S 17
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S 17
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S 17
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S 17
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S 17
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P 12
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P 12
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P 12
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P 12
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P 12
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P 12
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- 4 12.0543520000 -0.83886455
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P 12
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P 12
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D 5
- 1 2.1565090000 -0.29557795
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D 5
- 1 2.1565090000 0.86588480
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D 5
- 1 2.1565090000 1.14174178
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D 5
- 1 2.1565090000 -0.61890975
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D 5
- 1 2.1565090000 0.31974538
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F 4
- 1 0.8203622500 -0.26050938
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- 4 0.0754489000 0.56818263
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F 4
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F 4
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F 4
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G 1
- 1 0.4102000000 1.0000000
+1 0.4102 1.0
G 1
- 1 0.1967000000 1.0000000
+1 0.1967 1.0
MAGNESIUM
S 17
- 1 169973.8700000000 0.00024355
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- 3 7175.4851000000 0.00219011
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S 17
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S 17
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S 17
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G 1
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G 1
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ALUMINUM
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P 12
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P 12
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P 12
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P 12
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P 12
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P 12
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P 12
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P 12
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D 5
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D 5
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D 5
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D 5
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D 5
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F 3
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F 3
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F 3
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G 1
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G 1
- 1 0.1365000000 1.0000000
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SILICON
S 17
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P 12
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P 12
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P 12
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P 12
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P 12
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P 12
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P 12
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D 5
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D 5
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D 5
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D 5
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D 5
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F 4
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F 4
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F 4
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F 4
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G 2
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G 2
- 1 0.5188000000 -1.01551992
- 2 0.2041000000 1.11150702
+1 .5188 -1.01551992
+2 .2041 1.11150702
PHOSPHORUS
S 17
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S 17
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G 2
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SULFUR
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D 5
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G 2
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CHLORINE
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G 2
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ARGON
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P 12
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P 12
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P 12
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P 12
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P 12
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P 12
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P 12
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D 5
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D 5
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D 5
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D 5
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D 5
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F 4
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F 4
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F 4
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F 4
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G 2
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G 2
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POTASSIUM
S 21
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S 21
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P 16
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P 16
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D 5
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D 5
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D 5
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D 5
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F 4
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F 4
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F 4
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G 1
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G 1
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CALCIUM
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S 20
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S 20
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S 20
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S 20
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S 20
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P 16
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P 16
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P 16
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P 16
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P 16
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P 16
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P 16
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P 16
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D 6
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D 6
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D 6
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D 6
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D 6
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D 6
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F 4
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F 4
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F 4
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F 4
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G 1
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G 1
- 1 0.2810000000 1.0000000
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SCANDIUM
S 21
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S 21
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S 21
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+9 2.594958 5.50735029
+10 1.196351 -5.00861330
+11 0.535059 3.19218077
+12 0.220776 -1.29611815
+13 0.088310 -0.15617746
+14 0.035324 0.96704603
+15 0.014130 -0.75538688
P 15
- 1 4609.8850000000 0.00716902
- 2 1092.1560000000 -0.00523866
- 3 354.3368000000 0.00988889
- 4 134.8076000000 0.06323058
- 5 56.6025800000 0.03718208
- 6 25.3341000000 0.53932964
- 7 11.7403300000 -0.83844203
- 8 5.5692590000 -0.16240387
- 9 2.5949580000 1.68023375
- 10 1.1963510000 -2.78076595
- 11 0.5350590000 3.22712274
- 12 0.2207760000 -3.40067930
- 13 0.0883100000 3.56143629
- 14 0.0353240000 -3.19375410
- 15 0.0141300000 1.69277261
+1 4609.885 0.00716902
+2 1092.156 -0.00523866
+3 354.3368 0.00988889
+4 134.8076 0.06323058
+5 56.60258 0.03718208
+6 25.33410 0.53932964
+7 11.74033 -0.83844203
+8 5.569259 -0.16240387
+9 2.594958 1.68023375
+10 1.196351 -2.78076595
+11 0.535059 3.22712274
+12 0.220776 -3.40067930
+13 0.088310 3.56143629
+14 0.035324 -3.19375410
+15 0.014130 1.69277261
D 10
- 1 110.2197000000 0.00093122
- 2 32.8004100000 0.00734882
- 3 12.3130000000 0.03080858
- 4 5.0638190000 0.09100585
- 5 2.2255470000 0.20274797
- 6 0.9923430000 0.30299169
- 7 0.4363610000 0.32889815
- 8 0.1857050000 0.28080470
- 9 0.0734410000 0.13285124
- 10 0.0293760000 0.01495124
+1 110.2197 0.00093122
+2 32.80041 0.00734882
+3 12.31300 0.03080858
+4 5.063819 0.09100585
+5 2.225547 0.20274797
+6 0.992343 0.30299169
+7 0.436361 0.32889815
+8 0.185705 0.28080470
+9 0.073441 0.13285124
+10 0.029376 0.01495124
D 10
- 1 110.2197000000 -0.00048128
- 2 32.8004100000 -0.00331189
- 3 12.3130000000 -0.01255705
- 4 5.0638190000 -0.02704299
- 5 2.2255470000 -0.33488088
- 6 0.9923430000 -0.41812206
- 7 0.4363610000 0.07446593
- 8 0.1857050000 0.42117889
- 9 0.0734410000 0.40589049
- 10 0.0293760000 0.08785959
+1 110.2197 -0.00048128
+2 32.80041 -0.00331189
+3 12.31300 -0.01255705
+4 5.063819 -0.02704299
+5 2.225547 -0.33488088
+6 0.992343 -0.41812206
+7 0.436361 0.07446593
+8 0.185705 0.42117889
+9 0.073441 0.40589049
+10 0.029376 0.08785959
D 10
- 1 110.2197000000 0.00049844
- 2 32.8004100000 0.00370177
- 3 12.3130000000 0.02259298
- 4 5.0638190000 0.08396921
- 5 2.2255470000 -0.63640460
- 6 0.9923430000 -0.14944060
- 7 0.4363610000 0.81895922
- 8 0.1857050000 0.16041512
- 9 0.0734410000 -0.60935095
- 10 0.0293760000 -0.24066336
+1 110.2197 0.00049844
+2 32.80041 0.00370177
+3 12.31300 0.02259298
+4 5.063819 0.08396921
+5 2.225547 -0.63640460
+6 0.992343 -0.14944060
+7 0.436361 0.81895922
+8 0.185705 0.16041512
+9 0.073441 -0.60935095
+10 0.029376 -0.24066336
D 10
- 1 110.2197000000 -0.00154843
- 2 32.8004100000 -0.02995173
- 3 12.3130000000 -0.06330481
- 4 5.0638190000 -0.42177827
- 5 2.2255470000 -0.75589902
- 6 0.9923430000 1.31993472
- 7 0.4363610000 -0.18152779
- 8 0.1857050000 -0.61799210
- 9 0.0734410000 0.31090988
- 10 0.0293760000 0.24354919
+1 110.2197 -0.00154843
+2 32.80041 -0.02995173
+3 12.31300 -0.06330481
+4 5.063819 -0.42177827
+5 2.225547 -0.75589902
+6 0.992343 1.31993472
+7 0.436361 -0.18152779
+8 0.185705 -0.61799210
+9 0.073441 0.31090988
+10 0.029376 0.24354919
D 10
- 1 110.2197000000 0.00417297
- 2 32.8004100000 0.06492716
- 3 12.3130000000 0.14000641
- 4 5.0638190000 0.90900676
- 5 2.2255470000 -0.95364784
- 6 0.9923430000 -0.15066619
- 7 0.4363610000 1.07167802
- 8 0.1857050000 -0.98384121
- 9 0.0734410000 -0.03208102
- 10 0.0293760000 0.64143990
+1 110.2197 0.00417297
+2 32.80041 0.06492716
+3 12.31300 0.14000641
+4 5.063819 0.90900676
+5 2.225547 -0.95364784
+6 0.992343 -0.15066619
+7 0.436361 1.07167802
+8 0.185705 -0.98384121
+9 0.073441 -0.03208102
+10 0.029376 0.64143990
D 10
- 1 110.2197000000 -0.01309963
- 2 32.8004100000 -0.07299145
- 3 12.3130000000 -0.39970259
- 4 5.0638190000 -0.57646204
- 5 2.2255470000 1.75493639
- 6 0.9923430000 -2.06137162
- 7 0.4363610000 1.38500360
- 8 0.1857050000 -0.12866967
- 9 0.0734410000 -0.86253201
- 10 0.0293760000 0.85979279
+1 110.2197 -0.01309963
+2 32.80041 -0.07299145
+3 12.31300 -0.39970259
+4 5.063819 -0.57646204
+5 2.225547 1.75493639
+6 0.992343 -2.06137162
+7 0.436361 1.38500360
+8 0.185705 -0.12866967
+9 0.073441 -0.86253201
+10 0.029376 0.85979279
D 10
- 1 110.2197000000 0.02360489
- 2 32.8004100000 0.05621146
- 3 12.3130000000 0.68362158
- 4 5.0638190000 -0.69638238
- 5 2.2255470000 -0.19445327
- 6 0.9923430000 1.36145524
- 7 0.4363610000 -2.21485604
- 8 0.1857050000 2.41022449
- 9 0.0734410000 -2.03248799
- 10 0.0293760000 1.10799462
+1 110.2197 0.02360489
+2 32.80041 0.05621146
+3 12.31300 0.68362158
+4 5.063819 -0.69638238
+5 2.225547 -0.19445327
+6 0.992343 1.36145524
+7 0.436361 -2.21485604
+8 0.185705 2.41022449
+9 0.073441 -2.03248799
+10 0.029376 1.10799462
D 10
- 1 110.2197000000 -0.05070486
- 2 32.8004100000 -0.34801601
- 3 12.3130000000 -0.96710700
- 4 5.0638190000 2.27883867
- 5 2.2255470000 -2.76046733
- 6 0.9923430000 2.60807601
- 7 0.4363610000 -2.14982282
- 8 0.1857050000 1.54717091
- 9 0.0734410000 -0.95279744
- 10 0.0293760000 0.40957883
+1 110.2197 -0.05070486
+2 32.80041 -0.34801601
+3 12.31300 -0.96710700
+4 5.063819 2.27883867
+5 2.225547 -2.76046733
+6 0.992343 2.60807601
+7 0.436361 -2.14982282
+8 0.185705 1.54717091
+9 0.073441 -0.95279744
+10 0.029376 0.40957883
F 6
- 1 2.8415000000 0.24932834
- 2 1.1263000000 0.57169927
- 3 0.4464000000 0.29935518
- 4 0.1769000000 0.12779683
- 5 0.0701000000 0.02107483
- 6 0.0278000000 0.00181049
+1 2.8415 0.24932834
+2 1.1263 0.57169927
+3 0.4464 0.29935518
+4 0.1769 0.12779683
+5 0.0701 0.02107483
+6 0.0278 0.00181049
F 6
- 1 2.8415000000 -0.39758939
- 2 1.1263000000 -0.42574637
- 3 0.4464000000 0.58831549
- 4 0.1769000000 0.39904303
- 5 0.0701000000 0.14553485
- 6 0.0278000000 -0.00067927
+1 2.8415 -0.39758939
+2 1.1263 -0.42574637
+3 0.4464 0.58831549
+4 0.1769 0.39904303
+5 0.0701 0.14553485
+6 0.0278 -0.00067927
F 6
- 1 2.8415000000 0.84207781
- 2 1.1263000000 -0.50399270
- 3 0.4464000000 -0.53881259
- 4 0.1769000000 0.67511398
- 5 0.0701000000 0.20233368
- 6 0.0278000000 0.04617817
+1 2.8415 0.84207781
+2 1.1263 -0.50399270
+3 0.4464 -0.53881259
+4 0.1769 0.67511398
+5 0.0701 0.20233368
+6 0.0278 0.04617817
F 6
- 1 2.8415000000 -0.94777243
- 2 1.1263000000 1.49009619
- 3 0.4464000000 -1.28265386
- 4 0.1769000000 0.37931282
- 5 0.0701000000 0.39444103
- 6 0.0278000000 0.08694789
+1 2.8415 -0.94777243
+2 1.1263 1.49009619
+3 0.4464 -1.28265386
+4 0.1769 0.37931282
+5 0.0701 0.39444103
+6 0.0278 0.08694789
F 6
- 1 2.8415000000 0.36376005
- 2 1.1263000000 -0.79688820
- 3 0.4464000000 1.26874594
- 4 0.1769000000 -1.56053494
- 5 0.0701000000 1.03865555
- 6 0.0278000000 0.23825206
+1 2.8415 0.36376005
+2 1.1263 -0.79688820
+3 0.4464 1.26874594
+4 0.1769 -1.56053494
+5 0.0701 1.03865555
+6 0.0278 0.23825206
G 4
- 1 1.6071000000 0.84046300
- 2 0.6317000000 0.20953413
- 3 0.2483000000 0.09751417
- 4 0.0976000000 0.00040118
+1 1.6071 0.84046300
+2 0.6317 0.20953413
+3 0.2483 0.09751417
+4 0.0976 0.00040118
G 4
- 1 1.6071000000 -0.73348366
- 2 0.6317000000 0.79893763
- 3 0.2483000000 0.34342990
- 4 0.0976000000 0.16154183
+1 1.6071 -0.73348366
+2 0.6317 0.79893763
+3 0.2483 0.34342990
+4 0.0976 0.16154183
G 4
- 1 1.6071000000 0.57479553
- 2 0.6317000000 -1.19437940
- 3 0.2483000000 0.94025214
- 4 0.0976000000 0.24915257
+1 1.6071 0.57479553
+2 0.6317 -1.19437940
+3 0.2483 0.94025214
+4 0.0976 0.24915257
G 4
- 1 1.6071000000 -0.19836862
- 2 0.6317000000 0.63281786
- 3 0.2483000000 -1.22380958
- 4 0.0976000000 1.23530093
+1 1.6071 -0.19836862
+2 0.6317 0.63281786
+3 0.2483 -1.22380958
+4 0.0976 1.23530093
H 2
- 1 2.0089000000 0.82018641
- 2 0.7896000000 0.29226665
+1 2.0089 0.82018641
+2 0.7896 0.29226665
H 2
- 1 2.0089000000 -0.81775737
- 2 0.7896000000 1.12071989
+1 2.0089 -0.81775737
+2 0.7896 1.12071989
TITANIUM
S 21
- 1 3014643.0000000000 0.00012317
- 2 451432.9000000000 0.00036554
- 3 102733.8000000000 0.00103588
- 4 29098.1700000000 0.00279034
- 5 9492.3300000000 0.00758506
- 6 3426.3460000000 0.02068932
- 7 1335.8960000000 0.05449467
- 8 553.5026000000 0.12954838
- 9 240.6925000000 0.25485025
- 10 108.7293000000 0.35683821
- 11 50.2645700000 0.26751159
- 12 22.5800400000 0.06195837
- 13 10.7143200000 -0.00118371
- 14 5.0935460000 0.00194823
- 15 2.2441830000 -0.00090610
- 16 1.0595700000 0.00040705
- 17 0.4688490000 -0.00017073
- 18 0.1061430000 0.00008299
- 19 0.0552620000 -0.00008098
- 20 0.0254650000 0.00003608
- 21 0.0101860000 -0.00000867
+1 3014643. 0.00012317
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+11 50.26457 0.26751159
+12 22.58004 0.06195837
+13 10.71432 -0.00118371
+14 5.093546 0.00194823
+15 2.244183 -0.00090610
+16 1.059570 0.00040705
+17 0.468849 -0.00017073
+18 0.106143 0.00008299
+19 0.055262 -0.00008098
+20 0.025465 0.00003608
+21 0.010186 -0.00000867
S 21
- 1 3014643.0000000000 -0.00003680
- 2 451432.9000000000 -0.00010930
- 3 102733.8000000000 -0.00031017
- 4 29098.1700000000 -0.00083787
- 5 9492.3300000000 -0.00228967
- 6 3426.3460000000 -0.00631478
- 7 1335.8960000000 -0.01703492
- 8 553.5026000000 -0.04268958
- 9 240.6925000000 -0.09396232
- 10 108.7293000000 -0.16612908
- 11 50.2645700000 -0.17908936
- 12 22.5800400000 0.05738134
- 13 10.7143200000 0.50996669
- 14 5.0935460000 0.49833088
- 15 2.2441830000 0.09038642
- 16 1.0595700000 -0.00258088
- 17 0.4688490000 0.00222186
- 18 0.1061430000 -0.00067120
- 19 0.0552620000 0.00064246
- 20 0.0254650000 -0.00028426
- 21 0.0101860000 0.00006818
+1 3014643. -0.00003680
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+11 50.26457 -0.17908936
+12 22.58004 0.05738134
+13 10.71432 0.50996669
+14 5.093546 0.49833088
+15 2.244183 0.09038642
+16 1.059570 -0.00258088
+17 0.468849 0.00222186
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+19 0.055262 0.00064246
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+21 0.010186 0.00006818
S 21
- 1 3014643.0000000000 0.00001314
- 2 451432.9000000000 0.00003904
- 3 102733.8000000000 0.00011078
- 4 29098.1700000000 0.00029947
- 5 9492.3300000000 0.00081827
- 6 3426.3460000000 0.00226184
- 7 1335.8960000000 0.00610943
- 8 553.5026000000 0.01542823
- 9 240.6925000000 0.03431662
- 10 108.7293000000 0.06260810
- 11 50.2645700000 0.07044192
- 12 22.5800400000 -0.02421182
- 13 10.7143200000 -0.28245158
- 14 5.0935460000 -0.44183360
- 15 2.2441830000 0.08932055
- 16 1.0595700000 0.72058523
- 17 0.4688490000 0.42331750
- 18 0.1061430000 0.02276388
- 19 0.0552620000 -0.01070251
- 20 0.0254650000 0.00473925
- 21 0.0101860000 -0.00093904
+1 3014643. 0.00001314
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+6 3426.346 0.00226184
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+11 50.26457 0.07044192
+12 22.58004 -0.02421182
+13 10.71432 -0.28245158
+14 5.093546 -0.44183360
+15 2.244183 0.08932055
+16 1.059570 0.72058523
+17 0.468849 0.42331750
+18 0.106143 0.02276388
+19 0.055262 -0.01070251
+20 0.025465 0.00473925
+21 0.010186 -0.00093904
S 21
- 1 3014643.0000000000 -0.00000326
- 2 451432.9000000000 -0.00000969
- 3 102733.8000000000 -0.00002751
- 4 29098.1700000000 -0.00007434
- 5 9492.3300000000 -0.00020322
- 6 3426.3460000000 -0.00056153
- 7 1335.8960000000 -0.00151811
- 8 553.5026000000 -0.00383425
- 9 240.6925000000 -0.00854803
- 10 108.7293000000 -0.01563864
- 11 50.2645700000 -0.01772723
- 12 22.5800400000 0.00616375
- 13 10.7143200000 0.07434263
- 14 5.0935460000 0.12361403
- 15 2.2441830000 -0.03457022
- 16 1.0595700000 -0.25599053
- 17 0.4688490000 -0.30501912
- 18 0.1061430000 0.38640526
- 19 0.0552620000 0.59579040
- 20 0.0254650000 0.19644917
- 21 0.0101860000 -0.00127771
+1 3014643. -0.00000326
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+16 1.059570 -0.25599053
+17 0.468849 -0.30501912
+18 0.106143 0.38640526
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+20 0.025465 0.19644917
+21 0.010186 -0.00127771
S 21
- 1 3014643.0000000000 0.00000759
- 2 451432.9000000000 0.00002257
- 3 102733.8000000000 0.00006386
- 4 29098.1700000000 0.00017372
- 5 9492.3300000000 0.00046973
- 6 3426.3460000000 0.00131968
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- 8 553.5026000000 0.00908121
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- 11 50.2645700000 0.03933582
- 12 22.5800400000 -0.01260866
- 13 10.7143200000 -0.18987853
- 14 5.0935460000 -0.32565756
- 15 2.2441830000 0.23229480
- 16 1.0595700000 1.02546936
- 17 0.4688490000 -0.52364155
- 18 0.1061430000 -1.93317484
- 19 0.0552620000 1.31112274
- 20 0.0254650000 0.45686216
- 21 0.0101860000 0.07580526
+1 3014643. 0.00000759
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+9 240.6925 0.01955805
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+11 50.26457 0.03933582
+12 22.58004 -0.01260866
+13 10.71432 -0.18987853
+14 5.093546 -0.32565756
+15 2.244183 0.23229480
+16 1.059570 1.02546936
+17 0.468849 -0.52364155
+18 0.106143 -1.93317484
+19 0.055262 1.31112274
+20 0.025465 0.45686216
+21 0.010186 0.07580526
S 21
- 1 3014643.0000000000 -0.00001433
- 2 451432.9000000000 -0.00004253
- 3 102733.8000000000 -0.00012114
- 4 29098.1700000000 -0.00032488
- 5 9492.3300000000 -0.00090138
- 6 3426.3460000000 -0.00243629
- 7 1335.8960000000 -0.00680769
- 8 553.5026000000 -0.01654666
- 9 240.6925000000 -0.03920637
- 10 108.7293000000 -0.06750773
- 11 50.2645700000 -0.09004351
- 12 22.5800400000 0.08090301
- 13 10.7143200000 0.28175798
- 14 5.0935460000 0.95166721
- 15 2.2441830000 -1.77789878
- 16 1.0595700000 -0.75232132
- 17 0.4688490000 2.39596864
- 18 0.1061430000 -1.64840374
- 19 0.0552620000 -0.04430021
- 20 0.0254650000 0.91680914
- 21 0.0101860000 0.01037959
+1 3014643. -0.00001433
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+3 102733.8 -0.00012114
+4 29098.17 -0.00032488
+5 9492.330 -0.00090138
+6 3426.346 -0.00243629
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+10 108.7293 -0.06750773
+11 50.26457 -0.09004351
+12 22.58004 0.08090301
+13 10.71432 0.28175798
+14 5.093546 0.95166721
+15 2.244183 -1.77789878
+16 1.059570 -0.75232132
+17 0.468849 2.39596864
+18 0.106143 -1.64840374
+19 0.055262 -0.04430021
+20 0.025465 0.91680914
+21 0.010186 0.01037959
S 21
- 1 3014643.0000000000 0.00001811
- 2 451432.9000000000 0.00005400
- 3 102733.8000000000 0.00015192
- 4 29098.1700000000 0.00041795
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P 15
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P 15
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P 15
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P 15
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P 15
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P 15
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P 15
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P 15
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D 10
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D 10
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D 10
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D 10
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D 10
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D 10
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D 10
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+1 134.3565 -0.04658914
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+8 0.239759 1.44821722
+9 0.095287 -0.91194908
+10 0.038115 0.42140392
F 6
- 1 4.2464000000 0.12281797
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- 5 0.1048000000 0.06744812
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+2 1.6831 0.48112321
+3 .6671 0.42294906
+4 .2644 0.20575283
+5 .1048 0.06744812
+6 .0415 0.00932721
F 6
- 1 4.2464000000 -0.17995035
- 2 1.6831000000 -0.60811483
- 3 0.6671000000 0.24422515
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+4 .2644 0.51214374
+5 .1048 0.28103372
+6 .0415 0.05131100
F 6
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F 6
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F 6
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F 6
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G 4
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G 4
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G 4
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G 4
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H 2
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H 2
- 1 3.0021000000 -0.98605512
- 2 1.1800000000 1.02206903
+1 3.0021 -0.98605512
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VANADIUM
S 21
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S 21
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S 21
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S 21
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S 21
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S 21
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S 21
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P 15
- 1 5777.3770000000 0.00032371
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P 15
- 1 5777.3770000000 -0.00011276
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P 15
- 1 5777.3770000000 0.00003402
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P 15
- 1 5777.3770000000 -0.00012163
- 2 1368.6740000000 -0.00075866
- 3 444.1233000000 -0.00364845
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- 5 71.1019100000 -0.04546480
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P 15
- 1 5777.3770000000 0.00010008
- 2 1368.6740000000 0.00063326
- 3 444.1233000000 0.00300419
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- 5 71.1019100000 0.03806367
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- 11 0.6905200000 1.10938773
- 12 0.2854240000 -0.30682590
- 13 0.1141700000 -1.05182665
- 14 0.0456680000 0.66184979
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+12 0.285424 -0.30682590
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P 15
- 1 5777.3770000000 -0.00019531
- 2 1368.6740000000 -0.00109254
- 3 444.1233000000 -0.00608245
- 4 169.0991000000 -0.02227160
- 5 71.1019100000 -0.08076088
- 6 31.9031100000 -0.17847538
- 7 14.8510900000 -0.25447305
- 8 7.0852270000 0.01180761
- 9 3.3244220000 1.68998709
- 10 1.5411640000 -1.85396049
- 11 0.6905200000 -0.02103119
- 12 0.2854240000 1.46128071
- 13 0.1141700000 -1.10230932
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+14 0.045668 -0.16545630
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P 15
- 1 5777.3770000000 0.00022514
- 2 1368.6740000000 0.00079152
- 3 444.1233000000 0.00762562
- 4 169.0991000000 0.01559529
- 5 71.1019100000 0.10796557
- 6 31.9031100000 0.10757403
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- 8 7.0852270000 -0.79946031
- 9 3.3244220000 -0.67273101
- 10 1.5411640000 2.29326177
- 11 0.6905200000 -2.28419309
- 12 0.2854240000 0.91125846
- 13 0.1141700000 0.84934095
- 14 0.0456680000 -1.91157810
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P 15
- 1 5777.3770000000 -0.00034033
- 2 1368.6740000000 -0.00071699
- 3 444.1233000000 -0.01220651
- 4 169.0991000000 -0.01342625
- 5 71.1019100000 -0.18218678
- 6 31.9031100000 -0.05031687
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- 8 7.0852270000 2.33030868
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- 10 1.5411640000 -0.32366664
- 11 0.6905200000 2.24839440
- 12 0.2854240000 -3.16070248
- 13 0.1141700000 3.22629432
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+12 0.285424 -3.16070248
+13 0.114170 3.22629432
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P 15
- 1 5777.3770000000 0.00038021
- 2 1368.6740000000 0.00204257
- 3 444.1233000000 0.01264723
- 4 169.0991000000 0.04491240
- 5 71.1019100000 0.20556356
- 6 31.9031100000 0.30811075
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- 8 7.0852270000 -3.37679713
- 9 3.3244220000 5.71219721
- 10 1.5411640000 -6.07251024
- 11 0.6905200000 4.94565963
- 12 0.2854240000 -3.52821952
- 13 0.1141700000 2.40013789
- 14 0.0456680000 -1.41337220
- 15 0.0182670000 0.52520252
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+12 0.285424 -3.52821952
+13 0.114170 2.40013789
+14 0.045668 -1.41337220
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D 10
- 1 155.8527000000 0.00087674
- 2 46.4977100000 0.00713155
- 3 17.6299900000 0.03121985
- 4 7.3546720000 0.09430060
- 5 3.2740510000 0.20402959
- 6 1.4824820000 0.30345052
- 7 0.6613510000 0.32554904
- 8 0.2848260000 0.26826185
- 9 0.1128990000 0.13633271
- 10 0.0451600000 0.02651708
+1 155.8527 0.00087674
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+3 17.62999 0.03121985
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+7 0.661351 0.32554904
+8 0.284826 0.26826185
+9 0.112899 0.13633271
+10 0.045160 0.02651708
D 10
- 1 155.8527000000 -0.00088350
- 2 46.4977100000 -0.00670878
- 3 17.6299900000 -0.03168021
- 4 7.3546720000 -0.08417721
- 5 3.2740510000 -0.25205941
- 6 1.4824820000 -0.31751105
- 7 0.6613510000 -0.04679054
- 8 0.2848260000 0.34776256
- 9 0.1128990000 0.45179959
- 10 0.0451600000 0.22726098
+1 155.8527 -0.00088350
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+7 0.661351 -0.04679054
+8 0.284826 0.34776256
+9 0.112899 0.45179959
+10 0.045160 0.22726098
D 10
- 1 155.8527000000 0.00086039
- 2 46.4977100000 0.00572103
- 3 17.6299900000 0.02991423
- 4 7.3546720000 0.05513010
- 5 3.2740510000 0.44976061
- 6 1.4824820000 0.23985957
- 7 0.6613510000 -0.60303981
- 8 0.2848260000 -0.37149616
- 9 0.1128990000 0.32122692
- 10 0.0451600000 0.52020827
+1 155.8527 0.00086039
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+3 17.62999 0.02991423
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+5 3.274051 0.44976061
+6 1.482482 0.23985957
+7 0.661351 -0.60303981
+8 0.284826 -0.37149616
+9 0.112899 0.32122692
+10 0.045160 0.52020827
D 10
- 1 155.8527000000 -0.00223792
- 2 46.4977100000 -0.02364143
- 3 17.6299900000 -0.08870259
- 4 7.3546720000 -0.32722894
- 5 3.2740510000 -0.60632698
- 6 1.4824820000 0.79239491
- 7 0.6613510000 0.41280429
- 8 0.2848260000 -0.68982325
- 9 0.1128990000 -0.20217541
- 10 0.0451600000 0.61302997
+1 155.8527 -0.00223792
+2 46.49771 -0.02364143
+3 17.62999 -0.08870259
+4 7.354672 -0.32722894
+5 3.274051 -0.60632698
+6 1.482482 0.79239491
+7 0.661351 0.41280429
+8 0.284826 -0.68982325
+9 0.112899 -0.20217541
+10 0.045160 0.61302997
D 10
- 1 155.8527000000 0.00354989
- 2 46.4977100000 0.04781117
- 3 17.6299900000 0.15079605
- 4 7.3546720000 0.72758258
- 5 3.2740510000 -0.35064210
- 6 1.4824820000 -0.96862093
- 7 0.6613510000 1.26553428
- 8 0.2848260000 -0.32673658
- 9 0.1128990000 -0.73139433
- 10 0.0451600000 0.77597725
+1 155.8527 0.00354989
+2 46.49771 0.04781117
+3 17.62999 0.15079605
+4 7.354672 0.72758258
+5 3.274051 -0.35064210
+6 1.482482 -0.96862093
+7 0.661351 1.26553428
+8 0.284826 -0.32673658
+9 0.112899 -0.73139433
+10 0.045160 0.77597725
D 10
- 1 155.8527000000 -0.00629620
- 2 46.4977100000 -0.06490533
- 3 17.6299900000 -0.23773536
- 4 7.3546720000 -0.86922563
- 5 3.2740510000 1.89602250
- 6 1.4824820000 -1.49983986
- 7 0.6613510000 0.10823429
- 8 0.2848260000 1.12103910
- 9 0.1128990000 -1.45205536
- 10 0.0451600000 0.84576973
+1 155.8527 -0.00629620
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+7 0.661351 0.10823429
+8 0.284826 1.12103910
+9 0.112899 -1.45205536
+10 0.045160 0.84576973
D 10
- 1 155.8527000000 0.01713096
- 2 46.4977100000 0.04529675
- 3 17.6299900000 0.57252774
- 4 7.3546720000 -0.09709192
- 5 3.2740510000 -1.31180699
- 6 1.4824820000 2.56833634
- 7 0.6613510000 -3.03423692
- 8 0.2848260000 2.63472910
- 9 0.1128990000 -1.77756785
- 10 0.0451600000 0.78059441
+1 155.8527 0.01713096
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+4 7.354672 -0.09709192
+5 3.274051 -1.31180699
+6 1.482482 2.56833634
+7 0.661351 -3.03423692
+8 0.284826 2.63472910
+9 0.112899 -1.77756785
+10 0.045160 0.78059441
D 10
- 1 155.8527000000 -0.04548719
- 2 46.4977100000 -0.24845082
- 3 17.6299900000 -1.26167264
- 4 7.3546720000 2.63238545
- 5 3.2740510000 -2.96479088
- 6 1.4824820000 2.55846283
- 7 0.6613510000 -1.88251106
- 8 0.2848260000 1.19792911
- 9 0.1128990000 -0.65568645
- 10 0.0451600000 0.25580737
+1 155.8527 -0.04548719
+2 46.49771 -0.24845082
+3 17.62999 -1.26167264
+4 7.354672 2.63238545
+5 3.274051 -2.96479088
+6 1.482482 2.55846283
+7 0.661351 -1.88251106
+8 0.284826 1.19792911
+9 0.112899 -0.65568645
+10 0.045160 0.25580737
F 6
- 1 5.9066000000 0.07047202
- 2 2.3412000000 0.38655031
- 3 0.9279000000 0.48045406
- 4 0.3678000000 0.26238154
- 5 0.1458000000 0.10125716
- 6 0.0578000000 0.02013715
+1 5.9066 0.07047202
+2 2.3412 0.38655031
+3 .9279 0.48045406
+4 .3678 0.26238154
+5 .1458 0.10125716
+6 .0578 0.02013715
F 6
- 1 5.9066000000 -0.09277495
- 2 2.3412000000 -0.58481730
- 3 0.9279000000 -0.01552132
- 4 0.3678000000 0.50456977
- 5 0.1458000000 0.36106983
- 6 0.0578000000 0.12262722
+1 5.9066 -0.09277495
+2 2.3412 -0.58481730
+3 .9279 -0.01552132
+4 .3678 0.50456977
+5 .1458 0.36106983
+6 .0578 0.12262722
F 6
- 1 5.9066000000 0.22465606
- 2 2.3412000000 0.67689067
- 3 0.9279000000 -0.90547641
- 4 0.3678000000 -0.01571919
- 5 0.1458000000 0.47191612
- 6 0.0578000000 0.28238716
+1 5.9066 0.22465606
+2 2.3412 0.67689067
+3 .9279 -0.90547641
+4 .3678 -0.01571919
+5 .1458 0.47191612
+6 .0578 0.28238716
F 6
- 1 5.9066000000 -0.61121870
- 2 2.3412000000 0.08193073
- 3 0.9279000000 0.81387835
- 4 0.3678000000 -1.10116867
- 5 0.1458000000 0.37379282
- 6 0.0578000000 0.47633916
+1 5.9066 -0.61121870
+2 2.3412 0.08193073
+3 .9279 0.81387835
+4 .3678 -1.10116867
+5 .1458 0.37379282
+6 .0578 0.47633916
F 6
- 1 5.9066000000 1.08952600
- 2 2.3412000000 -1.32849447
- 3 0.9279000000 0.93755283
- 4 0.3678000000 -0.24710264
- 5 0.1458000000 -0.52614517
- 6 0.0578000000 0.70678585
+1 5.9066 1.08952600
+2 2.3412 -1.32849447
+3 .9279 0.93755283
+4 .3678 -0.24710264
+5 .1458 -0.52614517
+6 .0578 0.70678585
F 6
- 1 5.9066000000 -0.58806183
- 2 2.3412000000 0.98278414
- 3 0.9279000000 -1.30108658
- 4 0.3678000000 1.63987798
- 5 0.1458000000 -1.70567262
- 6 0.0578000000 1.07216584
+1 5.9066 -0.58806183
+2 2.3412 0.98278414
+3 .9279 -1.30108658
+4 .3678 1.63987798
+5 .1458 -1.70567262
+6 .0578 1.07216584
G 4
- 1 3.3406000000 0.41015760
- 2 1.3130000000 0.58350211
- 3 0.5161000000 0.19872809
- 4 0.2028000000 0.07505598
+1 3.3406 0.41015760
+2 1.3130 0.58350211
+3 .5161 0.19872809
+4 .2028 0.07505598
G 4
- 1 3.3406000000 -0.62499559
- 2 1.3130000000 0.02021418
- 3 0.5161000000 0.59292039
- 4 0.2028000000 0.34803248
+1 3.3406 -0.62499559
+2 1.3130 0.02021418
+3 .5161 0.59292039
+4 .2028 0.34803248
G 4
- 1 3.3406000000 0.86772616
- 2 1.3130000000 -0.96435774
- 3 0.5161000000 0.12107671
- 4 0.2028000000 0.62505513
+1 3.3406 0.86772616
+2 1.3130 -0.96435774
+3 .5161 0.12107671
+4 .2028 0.62505513
G 4
- 1 3.3406000000 -0.54968883
- 2 1.3130000000 1.11263659
- 3 0.5161000000 -1.44999611
- 4 0.2028000000 1.04689262
+1 3.3406 -0.54968883
+2 1.3130 1.11263659
+3 .5161 -1.44999611
+4 .2028 1.04689262
H 2
- 1 1.6412000000 0.95766170
- 2 0.6451000000 0.07926809
+1 1.6412 0.95766170
+2 0.6451 0.07926809
H 2
- 1 1.6412000000 -0.65143445
- 2 0.6451000000 1.15550827
+1 1.6412 -0.65143445
+2 0.6451 1.15550827
CHROMIUM
S 21
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P 15
- 1 6268.9210000000 -0.00019148
- 2 1485.1180000000 -0.00103477
- 3 481.9146000000 -0.00582660
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P 15
- 1 6268.9210000000 0.00024985
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P 15
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P 15
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P 15
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- 3 481.9146000000 0.00862971
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D 10
- 1 150.8341000000 0.00122894
- 2 44.9972300000 0.00976140
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D 10
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- 4 7.0401540000 -0.14046714
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D 10
- 1 150.8341000000 0.00130170
- 2 44.9972300000 0.01403908
- 3 16.9608800000 0.04465178
- 4 7.0401540000 0.16785378
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D 10
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- 4 7.0401540000 -0.59388512
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D 10
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- 3 16.9608800000 0.20152232
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D 10
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D 10
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D 10
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F 6
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F 6
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F 6
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F 6
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F 6
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F 6
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G 4
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G 4
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G 4
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G 4
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H 2
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H 2
- 1 2.1435000000 -0.76006936
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MANGANESE
S 21
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S 21
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S 21
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D 10
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D 10
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D 10
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D 10
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D 10
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D 10
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D 10
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D 10
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F 6
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F 6
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F 6
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F 6
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F 6
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G 4
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H 2
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H 2
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IRON
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D 10
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F 6
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+3 1.7713 0.50897998
+4 .7021 0.35473516
+5 .2783 0.12763297
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F 6
- 1 11.2749000000 -0.04835364
- 2 4.4690000000 -0.49161626
- 3 1.7713000000 -0.30673509
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+3 1.7713 -0.30673509
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F 6
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F 6
- 1 11.2749000000 -0.32810520
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F 6
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F 6
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G 4
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G 4
- 1 6.3768000000 -0.40236980
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G 4
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G 4
- 1 6.3768000000 -0.88955378
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H 2
- 1 3.1330000000 0.74464628
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H 2
- 1 3.1330000000 -0.88701714
- 2 1.2313000000 1.09040643
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COBALT
S 21
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S 21
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S 21
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S 21
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S 21
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S 21
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S 21
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S 21
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S 21
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S 21
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P 15
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P 15
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P 15
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P 15
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P 15
- 1 8421.8420000000 0.00011643
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P 15
- 1 8421.8420000000 -0.00019657
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- 4 246.7795000000 -0.02026288
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- 12 0.4289210000 1.62234795
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+14 0.068627 -0.24863197
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P 15
- 1 8421.8420000000 0.00027176
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- 3 647.4855000000 0.00821165
- 4 246.7795000000 0.01675722
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P 15
- 1 8421.8420000000 -0.00041254
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P 15
- 1 8421.8420000000 0.00034172
- 2 1995.0000000000 0.00185921
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- 4 246.7795000000 0.03824169
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+12 0.428921 -3.96489764
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D 10
- 1 237.5928000000 0.00099589
- 2 71.0888100000 0.00816747
- 3 27.1190300000 0.03663983
- 4 11.4482600000 0.11098176
- 5 5.1395420000 0.22942400
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+1 237.5928 0.00099589
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+7 1.034030 0.31844821
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+10 0.067585 0.01787327
D 10
- 1 237.5928000000 -0.00111110
- 2 71.0888100000 -0.00893650
- 3 27.1190300000 -0.04135168
- 4 11.4482600000 -0.12285441
- 5 5.1395420000 -0.28771607
- 6 2.3326940000 -0.29370347
- 7 1.0340300000 0.05175829
- 8 0.4378990000 0.45482616
- 9 0.1689630000 0.29252929
- 10 0.0675850000 0.26799029
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+7 1.034030 0.05175829
+8 0.437899 0.45482616
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+10 0.067585 0.26799029
D 10
- 1 237.5928000000 0.00034709
- 2 71.0888100000 0.00340221
- 3 27.1190300000 0.01311020
- 4 11.4482600000 0.04759850
- 5 5.1395420000 0.08790578
- 6 2.3326940000 0.12674632
- 7 1.0340300000 -0.12608135
- 8 0.4378990000 0.01677769
- 9 0.1689630000 -0.87792105
- 10 0.0675850000 1.36305207
+1 237.5928 0.00034709
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+7 1.034030 -0.12608135
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+10 0.067585 1.36305207
D 10
- 1 237.5928000000 -0.00171486
- 2 71.0888100000 -0.01437803
- 3 27.1190300000 -0.06629086
- 4 11.4482600000 -0.19087893
- 5 5.1395420000 -0.48972071
- 6 2.3326940000 0.08652751
- 7 1.0340300000 0.69661197
- 8 0.4378990000 0.20476949
- 9 0.1689630000 -1.07127098
- 10 0.0675850000 0.43300153
+1 237.5928 -0.00171486
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+5 5.139542 -0.48972071
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+7 1.034030 0.69661197
+8 0.437899 0.20476949
+9 0.168963 -1.07127098
+10 0.067585 0.43300153
D 10
- 1 237.5928000000 0.00333303
- 2 71.0888100000 0.03799547
- 3 27.1190300000 0.14090524
- 4 11.4482600000 0.53047520
- 5 5.1395420000 0.26943561
- 6 2.3326940000 -1.16575533
- 7 1.0340300000 0.29922443
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- 9 0.1689630000 -1.06972290
- 10 0.0675850000 0.40059878
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+7 1.034030 0.29922443
+8 0.437899 0.91861470
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+10 0.067585 0.40059878
D 10
- 1 237.5928000000 -0.00472533
- 2 71.0888100000 -0.05691800
- 3 27.1190300000 -0.20336434
- 4 11.4482600000 -0.84170293
- 5 5.1395420000 1.23524436
- 6 2.3326940000 0.03138719
- 7 1.0340300000 -1.51088713
- 8 0.4378990000 1.88826868
- 9 0.1689630000 -1.30255161
- 10 0.0675850000 0.46403252
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+10 0.067585 0.46403252
D 10
- 1 237.5928000000 0.01284488
- 2 71.0888100000 0.05716929
- 3 27.1190300000 0.46882162
- 4 11.4482600000 0.44841965
- 5 5.1395420000 -2.18417815
- 6 2.3326940000 3.17914286
- 7 1.0340300000 -2.97913525
- 8 0.4378990000 2.04330906
- 9 0.1689630000 -1.07275922
- 10 0.0675850000 0.36840996
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+7 1.034030 -2.97913525
+8 0.437899 2.04330906
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D 10
- 1 237.5928000000 -0.04892901
- 2 71.0888100000 -0.24907048
- 3 27.1190300000 -1.33005299
- 4 11.4482600000 2.72478076
- 5 5.1395420000 -2.91631419
- 6 2.3326940000 2.28534952
- 7 1.0340300000 -1.46772433
- 8 0.4378990000 0.79548058
- 9 0.1689630000 -0.36778897
- 10 0.0675850000 0.12443199
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+10 0.067585 0.12443199
F 6
- 1 6.5449470000 0.17574364
- 2 2.6179790000 0.44206650
- 3 1.0471910000 0.45489460
- 4 0.3783860000 0.19831598
- 5 0.1513540000 0.02276444
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+1 6.544947 0.17574364
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+3 1.047191 0.45489460
+4 0.378386 0.19831598
+5 0.151354 0.02276444
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F 6
- 1 6.5449470000 -0.35375690
- 2 2.6179790000 -0.52244109
- 3 1.0471910000 0.37277502
- 4 0.3783860000 0.52734503
- 5 0.1513540000 0.10219942
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+3 1.047191 0.37277502
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+6 0.060541 0.07823611
F 6
- 1 6.5449470000 0.25255295
- 2 2.6179790000 0.08293795
- 3 1.0471910000 -0.38670218
- 4 0.3783860000 0.15213332
- 5 0.1513540000 -0.10466428
- 6 0.0605410000 0.97997003
+1 6.544947 0.25255295
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+3 1.047191 -0.38670218
+4 0.378386 0.15213332
+5 0.151354 -0.10466428
+6 0.060541 0.97997003
F 6
- 1 6.5449470000 -0.67536830
- 2 2.6179790000 0.19485882
- 3 1.0471910000 0.67198598
- 4 0.3783860000 -0.62157016
- 5 0.1513540000 -0.41142422
- 6 0.0605410000 0.59376358
+1 6.544947 -0.67536830
+2 2.617979 0.19485882
+3 1.047191 0.67198598
+4 0.378386 -0.62157016
+5 0.151354 -0.41142422
+6 0.060541 0.59376358
F 6
- 1 6.5449470000 1.03485339
- 2 2.6179790000 -1.45602387
- 3 1.0471910000 0.94939707
- 4 0.3783860000 0.03267308
- 5 0.1513540000 -0.76783765
- 6 0.0605410000 0.41951839
+1 6.544947 1.03485339
+2 2.617979 -1.45602387
+3 1.047191 0.94939707
+4 0.378386 0.03267308
+5 0.151354 -0.76783765
+6 0.060541 0.41951839
F 6
- 1 6.5449470000 -0.49418038
- 2 2.6179790000 1.01540452
- 3 1.0471910000 -1.37466768
- 4 0.3783860000 1.73495099
- 5 0.1513540000 -1.69806890
- 6 0.0605410000 0.70424567
+1 6.544947 -0.49418038
+2 2.617979 1.01540452
+3 1.047191 -1.37466768
+4 0.378386 1.73495099
+5 0.151354 -1.69806890
+6 0.060541 0.70424567
G 4
- 1 3.3744560000 0.57923621
- 2 1.3497820000 0.43911071
- 3 0.5399120000 0.19848868
- 4 0.2159650000 0.02970215
+1 3.374456 0.57923621
+2 1.349782 0.43911071
+3 0.539912 0.19848868
+4 0.215965 0.02970215
G 4
- 1 3.3744560000 -0.86548944
- 2 1.3497820000 0.52598584
- 3 0.5399120000 0.43870131
- 4 0.2159650000 0.17486359
+1 3.374456 -0.86548944
+2 1.349782 0.52598584
+3 0.539912 0.43870131
+4 0.215965 0.17486359
G 4
- 1 3.3744560000 0.69922531
- 2 1.3497820000 -1.22069889
- 3 0.5399120000 0.75170378
- 4 0.2159650000 0.37007187
+1 3.374456 0.69922531
+2 1.349782 -1.22069889
+3 0.539912 0.75170378
+4 0.215965 0.37007187
G 4
- 1 3.3744560000 -0.29966200
- 2 1.3497820000 0.83055027
- 3 0.5399120000 -1.36106104
- 4 0.2159650000 1.22265696
+1 3.374456 -0.29966200
+2 1.349782 0.83055027
+3 0.539912 -1.36106104
+4 0.215965 1.22265696
H 2
- 1 4.2180000000 0.62376752
- 2 1.6872000000 0.52300630
+1 4.2180 0.62376752
+2 1.6872 0.52300630
H 2
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P 15
- 1 9148.7960000000 -0.00021427
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P 15
- 1 9148.7960000000 0.00032425
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P 15
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- 3 703.3857000000 -0.01409736
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P 15
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- 3 703.3857000000 0.00613826
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D 10
- 1 258.8667000000 0.00102169
- 2 77.4960400000 0.00837324
- 3 29.5897200000 0.03766551
- 4 12.5152700000 0.11385420
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D 10
- 1 258.8667000000 -0.00120118
- 2 77.4960400000 -0.00964895
- 3 29.5897200000 -0.04476172
- 4 12.5152700000 -0.13191824
- 5 5.6244680000 -0.31120376
- 6 2.5513030000 -0.30107488
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D 10
- 1 258.8667000000 0.00151209
- 2 77.4960400000 0.01275007
- 3 29.5897200000 0.05842688
- 4 12.5152700000 0.16958615
- 5 5.6244680000 0.44093752
- 6 2.5513030000 -0.04376186
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+7 1.128060 -0.64337393
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D 10
- 1 258.8667000000 -0.00251801
- 2 77.4960400000 -0.02757048
- 3 29.5897200000 -0.10540554
- 4 12.5152700000 -0.38605679
- 5 5.6244680000 -0.41609474
- 6 2.5513030000 0.91464486
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D 10
- 1 258.8667000000 0.00347283
- 2 77.4960400000 0.04856844
- 3 29.5897200000 0.15609583
- 4 12.5152700000 0.75904964
- 5 5.6244680000 -0.61664322
- 6 2.5513030000 -0.75396635
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- 8 0.4753730000 -0.61445191
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D 10
- 1 258.8667000000 -0.00630995
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- 4 12.5152700000 -0.81739535
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D 10
- 1 258.8667000000 0.01396732
- 2 77.4960400000 0.03000471
- 3 29.5897200000 0.52910576
- 4 12.5152700000 -0.11209604
- 5 5.6244680000 -1.18816735
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D 10
- 1 258.8667000000 -0.03999304
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- 4 12.5152700000 2.83525799
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F 6
- 1 14.2156000000 0.03449852
- 2 5.6345000000 0.24353888
- 3 2.2333000000 0.50059751
- 4 0.8852000000 0.35939826
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+3 2.2333 0.50059751
+4 0.8852 0.35939826
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+6 0.1391 0.02880204
F 6
- 1 14.2156000000 -0.05178574
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F 6
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F 6
- 1 14.2156000000 -0.35808097
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F 6
- 1 14.2156000000 0.86508773
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F 6
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G 4
- 1 8.0399000000 0.16521848
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G 4
- 1 8.0399000000 -0.42724763
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G 4
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G 4
- 1 8.0399000000 -0.87400814
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H 2
- 1 3.9501000000 0.77948460
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H 2
- 1 3.9501000000 -0.85664730
- 2 1.5526000000 1.10519971
+1 3.9501 -0.85664730
+2 1.5526 1.10519971
COPPER
S 21
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S 21
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S 21
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S 21
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D 10
- 1 249.3497000000 -0.00158359
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D 10
- 1 249.3497000000 0.00191116
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D 10
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+7 1.012386 -0.32192167
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+9 0.147331 0.39038140
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D 10
- 1 249.3497000000 0.00543568
- 2 74.6383700000 0.05570710
- 3 28.3764100000 0.22257771
- 4 11.9489300000 0.77707467
- 5 5.3176460000 -1.10091996
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- 8 0.4067730000 -0.95445930
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- 10 0.0589320000 0.53285662
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+7 1.012386 1.08128780
+8 0.406773 -0.95445930
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+10 0.058932 0.53285662
D 10
- 1 249.3497000000 -0.01105066
- 2 74.6383700000 -0.04353741
- 3 28.3764100000 -0.42275610
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D 10
- 1 249.3497000000 0.01766481
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- 3 28.3764100000 0.64440831
- 4 11.9489300000 -0.66110845
- 5 5.3176460000 -0.18423420
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D 10
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- 5 5.3176460000 -2.95696171
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+7 1.012386 -1.77058727
+8 0.406773 1.16835448
+9 0.147331 -0.76178700
+10 0.058932 0.37857423
F 6
- 1 15.4333000000 0.03682063
- 2 6.1172000000 0.24591418
- 3 2.4246000000 0.50112688
- 4 0.9610000000 0.35850648
- 5 0.3809000000 0.14728062
- 6 0.1510000000 0.02564748
+1 15.4333 0.03682063
+2 6.1172 0.24591418
+3 2.4246 0.50112688
+4 0.9610 0.35850648
+5 0.3809 0.14728062
+6 0.1510 0.02564748
F 6
- 1 15.4333000000 -0.06200336
- 2 6.1172000000 -0.52876669
- 3 2.4246000000 -0.29078386
- 4 0.9610000000 0.52124157
- 5 0.3809000000 0.37532205
- 6 0.1510000000 0.10659798
+1 15.4333 -0.06200336
+2 6.1172 -0.52876669
+3 2.4246 -0.29078386
+4 0.9610 0.52124157
+5 0.3809 0.37532205
+6 0.1510 0.10659798
F 6
- 1 15.4333000000 0.13301012
- 2 6.1172000000 0.74591931
- 3 2.4246000000 -0.67622545
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- 5 0.3809000000 0.60308069
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+3 2.4246 -0.67622545
+4 0.9610 -0.31278443
+5 0.3809 0.60308069
+6 0.1510 0.26056742
F 6
- 1 15.4333000000 -0.38220867
- 2 6.1172000000 -0.39492828
- 3 2.4246000000 1.16460177
- 4 0.9610000000 -1.16003041
- 5 0.3809000000 0.30696891
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+1 15.4333 -0.38220867
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+3 2.4246 1.16460177
+4 0.9610 -1.16003041
+5 0.3809 0.30696891
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F 6
- 1 15.4333000000 0.92947625
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F 6
- 1 15.4333000000 -0.96829010
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+3 2.4246 -1.44137186
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G 4
- 1 8.7286000000 0.16903848
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+1 8.7286 0.16903848
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+3 1.3485 0.37979899
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G 4
- 1 8.7286000000 -0.45244412
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+1 8.7286 -0.45244412
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G 4
- 1 8.7286000000 0.81070372
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G 4
- 1 8.7286000000 -0.85058279
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H 2
- 1 4.2885000000 0.69861274
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+1 4.2885 0.69861274
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H 2
- 1 4.2885000000 -0.92378242
- 2 1.6856000000 1.06924308
+1 4.2885 -0.92378242
+2 1.6856 1.06924308
ZINC
S 21
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S 21
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S 21
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S 21
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S 21
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S 21
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S 21
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D 10
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D 10
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D 10
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P 17
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P 17
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P 17
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P 17
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D 11
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D 11
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D 11
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D 11
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D 11
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D 11
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D 11
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F 5
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F 5
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F 5
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F 5
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F 5
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G 2
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G 2
- 1 0.9163200000 -0.77589441
- 2 0.3665280000 1.21551586
+1 0.916320 -0.77589441
+2 0.366528 1.21551586
GERMANIUM
S 20
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- 3 285238.2330000000 0.00138820
- 4 70270.5813000000 0.00383745
- 5 20455.6735000000 0.01040458
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- 8 937.7080050000 0.17878602
- 9 383.1704960000 0.33305209
- 10 163.2953090000 0.37200130
- 11 71.0951088000 0.15301421
- 12 30.5021907000 0.00573300
- 13 13.8338405000 0.00247001
- 14 6.2470296900 -0.00152437
- 15 2.7369287100 0.00087849
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P 17
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P 17
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P 17
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P 17
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D 11
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D 11
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D 11
- 1 383.1704960000 0.00094897
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- 5 13.8338405000 0.21330022
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D 11
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D 11
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D 11
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D 11
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D 11
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F 5
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F 5
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F 5
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F 5
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F 5
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G 2
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G 2
- 1 1.0675200000 -0.85826168
- 2 0.4270080000 1.20157266
+1 1.067520 -0.85826168
+2 0.427008 1.20157266
ARSENIC
S 20
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S 20
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S 20
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S 20
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D 11
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D 11
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D 11
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F 4
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F 4
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F 4
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F 4
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G 2
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G 2
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SELENIUM
S 20
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S 20
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S 20
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S 20
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S 20
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S 20
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S 20
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P 17
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P 17
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D 11
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F 4
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F 4
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G 2
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G 2
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BROMINE
S 20
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S 20
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S 20
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S 20
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P 17
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P 17
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P 17
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P 17
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D 11
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D 11
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G 2
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KRYPTON
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S 20
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P 17
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P 17
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P 17
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P 17
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P 17
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P 17
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P 17
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P 17
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D 11
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D 11
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D 11
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D 11
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D 11
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D 11
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F 4
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F 4
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F 4
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G 2
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G 2
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RUBIDIUM
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S 23
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S 23
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G 1
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G 1
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STRONTIUM
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G 1
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G 1
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YTTRIUM
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P 18
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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F 6
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F 6
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F 6
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F 6
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F 6
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G 4
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G 4
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G 4
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G 4
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H 2
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H 2
- 1 1.5682000000 -0.93088147
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ZIRCONIUM
S 21
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S 21
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S 21
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S 21
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P 18
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- 4 3539.1915700000 0.00359734
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D 13
- 1 670.9882690000 0.00102734
- 2 282.6429100000 0.00378214
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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F 6
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F 6
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F 6
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F 6
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F 6
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G 4
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+1 3.092882 0.06065580
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G 4
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G 4
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G 4
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H 2
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H 2
- 1 1.5464000000 -0.92089578
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NIOBIUM
S 21
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S 21
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S 21
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S 21
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S 21
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P 18
- 1 399867.0730000000 0.00002380
- 2 59010.2494000000 0.00014366
- 3 13374.6545000000 0.00034459
- 4 3948.3428500000 0.00342619
- 5 1395.1624400000 0.00405122
- 6 556.6893950000 0.05440611
- 7 241.9381700000 0.03551361
- 8 111.6703960000 0.45451613
- 9 53.7034817000 -0.26700172
- 10 26.4970728000 0.97605873
- 11 12.8807206000 -4.43031801
- 12 6.2834775300 7.18877029
- 13 3.0815398300 -6.31202455
- 14 1.3605819500 3.79074235
- 15 0.5442327800 -2.16680147
- 16 0.2176931100 1.33673029
- 17 0.0870772400 -0.74267413
- 18 0.0348309000 0.26616443
+1 399867.073 0.00002380
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+4 3948.34285 0.00342619
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+12 6.28347753 7.18877029
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+14 1.36058195 3.79074235
+15 0.54423278 -2.16680147
+16 0.21769311 1.33673029
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+18 0.03483090 0.26616443
D 13
- 1 714.9048700000 0.00103998
- 2 300.7834610000 0.00382410
- 3 130.1552850000 0.02192122
- 4 55.6894104000 0.08202089
- 5 25.3288149000 0.21495161
- 6 11.6108648000 0.37434986
- 7 5.2894980200 0.37938670
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- 9 0.9420891700 0.01784014
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+11 0.15073426 0.00051181
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+13 0.02411748 0.00007000
D 13
- 1 714.9048700000 -0.00026243
- 2 300.7834610000 -0.00091772
- 3 130.1552850000 -0.00552929
- 4 55.6894104000 -0.02024873
- 5 25.3288149000 -0.05516928
- 6 11.6108648000 -0.08990735
- 7 5.2894980200 -0.08694091
- 8 2.3803949200 0.08261889
- 9 0.9420891700 0.36045952
- 10 0.3768356600 0.42979952
- 11 0.1507342600 0.29812018
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D 13
- 1 714.9048700000 0.00032051
- 2 300.7834610000 0.00086630
- 3 130.1552850000 0.00656665
- 4 55.6894104000 0.02077565
- 5 25.3288149000 0.06503454
- 6 11.6108648000 0.08942863
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D 13
- 1 714.9048700000 -0.00035979
- 2 300.7834610000 -0.00040712
- 3 130.1552850000 -0.00691238
- 4 55.6894104000 -0.01422379
- 5 25.3288149000 -0.06795020
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- 7 5.2894980200 -0.21232584
- 8 2.3803949200 0.32071824
- 9 0.9420891700 0.58318130
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- 11 0.1507342600 -0.19319939
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+10 0.37683566 -0.69574013
+11 0.15073426 -0.19319939
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D 13
- 1 714.9048700000 0.00044214
- 2 300.7834610000 -0.00024055
- 3 130.1552850000 0.00787750
- 4 55.6894104000 0.00560974
- 5 25.3288149000 0.07719789
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- 8 2.3803949200 -0.63140890
- 9 0.9420891700 -0.25445649
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D 13
- 1 714.9048700000 -0.00074202
- 2 300.7834610000 -0.00058561
- 3 130.1552850000 -0.01400796
- 4 55.6894104000 -0.02580690
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D 13
- 1 714.9048700000 0.00028881
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D 13
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- 3 130.1552850000 0.01045819
- 4 55.6894104000 0.23190375
- 5 25.3288149000 0.13977444
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F 6
- 1 5.6333870000 0.00108726
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F 6
- 1 5.6333870000 -0.06355125
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F 6
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F 6
- 1 5.6333870000 -0.15170904
- 2 2.2533550000 1.16021105
- 3 0.9013420000 -1.49637609
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F 6
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G 4
- 1 3.1691770000 0.07950565
- 2 1.2676710000 0.63315112
- 3 0.5070680000 0.38203421
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+1 3.169177 0.07950565
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G 4
- 1 3.1691770000 -0.21823625
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+1 3.169177 -0.21823625
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G 4
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G 4
- 1 3.1691770000 -1.10532461
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H 2
- 1 1.5846000000 0.71347102
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H 2
- 1 1.5846000000 -0.92510549
- 2 0.6338000000 1.08901737
+1 1.5846 -0.92510549
+2 0.6338 1.08901737
MOLYBDENUM
S 21
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S 21
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S 21
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S 21
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S 21
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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F 6
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F 6
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F 6
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F 6
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F 6
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F 6
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G 4
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G 4
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G 4
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G 4
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H 2
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H 2
- 1 1.7233000000 -0.92919848
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TECHNETIUM
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P 18
- 1 515721.5120000000 0.00002401
- 2 75586.6140000000 0.00013799
- 3 16859.8711000000 0.00033536
- 4 4885.6888800000 0.00318408
- 5 1700.0356400000 0.00371856
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- 12 7.4601827300 7.45323826
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D 13
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D 13
- 1 805.3350810000 -0.00030847
- 2 337.9828760000 -0.00110759
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- 4 62.3900844000 -0.02451918
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D 13
- 1 805.3350810000 0.00031745
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- 4 62.3900844000 0.02214985
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D 13
- 1 805.3350810000 -0.00048722
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D 13
- 1 805.3350810000 0.00069369
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D 13
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D 13
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D 13
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F 6
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F 6
- 1 6.9352680000 -0.06935844
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- 3 1.1096430000 0.55309658
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F 6
- 1 6.9352680000 0.18848127
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F 6
- 1 6.9352680000 -0.17004464
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F 6
- 1 6.9352680000 0.04330725
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F 6
- 1 6.9352680000 -1.39259086
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G 4
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+1 3.810235 0.07506793
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G 4
- 1 3.8102350000 -0.21964398
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+1 3.810235 -0.21964398
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G 4
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G 4
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H 2
- 1 1.9051000000 0.70751522
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H 2
- 1 1.9051000000 -0.92967629
- 2 0.7620000000 1.08628652
+1 1.9051 -0.92967629
+2 0.7620 1.08628652
RUTHENIUM
S 21
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S 21
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S 21
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S 21
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P 18
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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F 6
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F 6
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F 6
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F 6
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F 6
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F 6
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G 4
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G 4
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G 4
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G 4
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H 2
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H 2
- 1 1.9488000000 -0.93275225
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RHODIUM
S 21
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S 21
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S 21
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S 21
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P 18
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D 13
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F 6
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F 6
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F 6
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F 6
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F 6
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G 4
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G 4
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G 4
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H 2
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H 2
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PALLADIUM
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P 18
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F 6
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G 4
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G 4
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H 2
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H 2
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SILVER
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S 21
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P 18
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P 18
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D 13
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F 6
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F 6
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F 6
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F 6
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G 4
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G 4
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G 4
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G 4
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H 2
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H 2
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CADMIUM
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P 19
- 1 914994.3700000000 -0.00001558
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D 13
- 1 1060.8157200000 0.00112961
- 2 442.5934590000 0.00411185
- 3 190.5856560000 0.02372246
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D 13
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- 2 442.5934590000 -0.00140161
- 3 190.5856560000 -0.00809460
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- 8 3.5984880400 0.19246875
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D 13
- 1 1060.8157200000 0.00049521
- 2 442.5934590000 0.00173199
- 3 190.5856560000 0.01046851
- 4 81.1318646000 0.03977027
- 5 36.8534197000 0.10844777
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D 13
- 1 1060.8157200000 -0.00059231
- 2 442.5934590000 -0.00152277
- 3 190.5856560000 -0.01216538
- 4 81.1318646000 -0.03929610
- 5 36.8534197000 -0.12830789
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- 7 7.9010589100 -0.09864070
- 8 3.5984880400 0.71000582
- 9 1.5701749400 -0.05850101
- 10 0.6292505900 -0.92007216
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D 13
- 1 1060.8157200000 0.00074055
- 2 442.5934590000 0.00206267
- 3 190.5856560000 0.01540001
- 4 81.1318646000 0.05247699
- 5 36.8534197000 0.16728191
- 6 17.0183020000 0.14595987
- 7 7.9010589100 0.03579634
- 8 3.5984880400 -1.08028735
- 9 1.5701749400 1.19222446
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D 13
- 1 1060.8157200000 -0.00053771
- 2 442.5934590000 -0.00491066
- 3 190.5856560000 -0.01389703
- 4 81.1318646000 -0.09501081
- 5 36.8534197000 -0.16585063
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- 7 7.9010589100 0.51843384
- 8 3.5984880400 0.63900533
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- 10 0.6292505900 1.82309699
- 11 0.2236171400 -1.44163955
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D 13
- 1 1060.8157200000 0.00013320
- 2 442.5934590000 -0.01187023
- 3 190.5856560000 -0.00685585
- 4 81.1318646000 -0.19793413
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- 9 1.5701749400 1.42397233
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D 13
- 1 1060.8157200000 -0.00033857
- 2 442.5934590000 -0.00765789
- 3 190.5856560000 -0.01233971
- 4 81.1318646000 -0.14421743
- 5 36.8534197000 -0.16674494
- 6 17.0183020000 -0.32567369
- 7 7.9010589100 1.53759045
- 8 3.5984880400 -2.12051225
- 9 1.5701749400 1.91782441
- 10 0.6292505900 -1.55644971
- 11 0.2236171400 1.63024067
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F 6
- 1 8.8023000000 0.03816491
- 2 3.5209200000 -0.47887546
- 3 0.5633470000 -0.91070910
- 4 0.2253380000 0.23907610
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+3 0.563347 -0.91070910
+4 0.225338 0.23907610
+5 0.090135 -0.16919988
+6 0.036054 0.06207494
F 6
- 1 8.8023000000 -0.10705161
- 2 3.5209200000 0.86090849
- 3 0.5633470000 -0.33824019
- 4 0.2253380000 -0.47814683
- 5 0.0901350000 0.08257799
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F 6
- 1 8.8023000000 0.02667537
- 2 3.5209200000 -0.47149649
- 3 0.5633470000 0.99596341
- 4 0.2253380000 -1.38336604
- 5 0.0901350000 0.23839618
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+3 0.563347 0.99596341
+4 0.225338 -1.38336604
+5 0.090135 0.23839618
+6 0.036054 -0.12609689
F 6
- 1 8.8023000000 -0.11838675
- 2 3.5209200000 -0.02517274
- 3 0.5633470000 0.37195009
- 4 0.2253380000 -1.12236816
- 5 0.0901350000 1.55814103
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+3 0.563347 0.37195009
+4 0.225338 -1.12236816
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F 6
- 1 8.8023000000 1.29310345
- 2 3.5209200000 -0.77122142
- 3 0.5633470000 0.20353562
- 4 0.2253380000 -0.26108487
- 5 0.0901350000 0.22794974
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+1 8.802300 1.29310345
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+3 0.563347 0.20353562
+4 0.225338 -0.26108487
+5 0.090135 0.22794974
+6 0.036054 -0.05888348
G 4
- 1 4.2997470000 0.27085788
- 2 0.6879590000 0.99914592
- 3 0.2751830000 -0.16072960
- 4 0.1100730000 0.10027534
+1 4.299747 0.27085788
+2 0.687959 0.99914592
+3 0.275183 -0.16072960
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G 4
- 1 4.2997470000 -0.85603097
- 2 0.6879590000 0.10814097
- 3 0.2751830000 0.52922387
- 4 0.1100730000 -0.09493843
+1 4.299747 -0.85603097
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G 4
- 1 4.2997470000 0.46159827
- 2 0.6879590000 -0.77953590
- 3 0.2751830000 1.23183427
- 4 0.1100730000 -0.15659483
+1 4.299747 0.46159827
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+3 0.275183 1.23183427
+4 0.110073 -0.15659483
G 4
- 1 4.2997470000 -0.06490695
- 2 0.6879590000 0.21915845
- 3 0.2751830000 -0.75598839
- 4 0.1100730000 1.25960285
+1 4.299747 -0.06490695
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H 2
- 1 0.8599000000 1.01243310
- 2 0.3439000000 -0.02447528
+1 0.8599 1.01243310
+2 0.3439 -0.02447528
H 2
- 1 0.8599000000 -0.58282573
- 2 0.3439000000 1.16795016
+1 0.8599 -0.58282573
+2 0.3439 1.16795016
INDIUM
S 22
- 1 29246626.80000000 0.00025791
- 2 4349050.460000000 0.00070881
- 3 907295.8970000000 0.00196773
- 4 229517.2270000000 0.00492631
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- 7 7707.1035700000 0.06779673
- 8 2923.6475400000 0.15385252
- 9 1168.8393000000 0.29760869
- 10 487.7778290000 0.38264475
- 11 210.3917540000 0.20935323
- 12 89.7406260000 0.01850834
- 13 40.8927632000 0.00166318
- 14 18.9437760000 -0.00149321
- 15 8.8330054100 0.00099605
- 16 4.0730047700 -0.00062213
- 17 1.8009101700 0.00032421
- 18 0.7400261400 -0.00014422
- 19 0.2728288100 0.00006003
- 20 0.0823629800 -0.00002948
- 21 0.0329451900 0.00001745
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+22 0.01317808 -0.00000545
S 22
- 1 29246626.80000000 -0.00008811
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- 11 210.3917540000 -0.13725469
- 12 89.7406260000 0.37803016
- 13 40.8927632000 0.63244031
- 14 18.9437760000 0.17141469
- 15 8.8330054100 0.00709172
- 16 4.0730047700 -0.00120174
- 17 1.8009101700 0.00072716
- 18 0.7400261400 -0.00047450
- 19 0.2728288100 0.00019452
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- 21 0.0329451900 0.00005893
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S 22
- 1 29246626.80000000 0.00003873
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- 14 18.9437760000 -0.01263320
- 15 8.8330054100 0.91076010
- 16 4.0730047700 0.35331605
- 17 1.8009101700 -0.00227702
- 18 0.7400261400 0.00669072
- 19 0.2728288100 -0.00222986
- 20 0.0823629800 0.00113930
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+20 0.08236298 0.00113930
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+22 0.01317808 0.00020501
S 22
- 1 29246626.80000000 -0.00001663
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- 16 4.0730047700 -0.36871591
- 17 1.8009101700 0.98432373
- 18 0.7400261400 0.47762685
- 19 0.2728288100 -0.00622446
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P 19
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P 19
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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F 5
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F 5
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F 5
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F 5
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G 3
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G 3
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G 3
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TIN
S 22
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S 22
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S 22
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S 22
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P 19
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P 19
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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F 5
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F 5
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F 5
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F 5
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F 5
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G 3
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G 3
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G 3
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ANTIMONY
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S 22
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S 22
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S 22
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P 19
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P 19
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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G 3
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TELLURIUM
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P 19
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P 19
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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F 5
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F 5
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F 5
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F 5
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F 5
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G 3
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G 3
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G 3
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IODINE
S 22
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S 22
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S 22
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S 22
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P 19
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P 19
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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D 13
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F 5
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F 5
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F 5
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F 5
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F 5
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G 3
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G 3
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G 3
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+1 1.972603 0.39125023
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XENON
S 22
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S 22
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S 22
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S 22
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P 19
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D 13
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D 13
- 1 1709.9932500000 -0.00035626
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- 4 132.2859320000 -0.02931251
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D 13
- 1 1709.9932500000 0.00019407
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D 13
- 1 1709.9932500000 -0.00042890
- 2 713.1429590000 -0.00136156
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- 4 132.2859320000 -0.03375393
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D 13
- 1 1709.9932500000 0.00064679
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D 13
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D 13
- 1 1709.9932500000 0.00035556
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D 13
- 1 1709.9932500000 -0.00031415
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F 5
- 1 4.3210370000 0.46982864
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F 5
- 1 4.3210370000 -0.35950292
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F 5
- 1 4.3210370000 0.86843900
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F 5
- 1 4.3210370000 -0.84062097
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F 5
- 1 4.3210370000 0.10881336
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G 3
- 1 2.1605180000 0.46821479
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G 3
- 1 2.1605180000 -0.91169492
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G 3
- 1 2.1605180000 0.39078694
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- 3 0.2504860000 1.19036134
+1 2.160518 0.39078694
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CESIUM
S 26
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- 14 52.3596680000 0.00327516
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- 16 12.4425921000 0.00163450
- 17 6.0722568400 -0.00105586
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S 26
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S 26
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- 17 6.0722568400 0.39976660
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S 26
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G 1
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G 1
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LANTHANUM
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P 21
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P 21
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D 15
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D 15
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D 15
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D 15
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D 15
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D 15
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D 15
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D 15
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F 5
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F 5
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F 5
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F 5
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F 5
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P 22
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D 15
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D 15
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D 15
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D 15
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D 15
- 1 3225.2060200000 0.00007776
- 2 1356.5177100000 0.00006681
- 3 591.1596450000 0.00136527
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D 15
- 1 3225.2060200000 -0.00013133
- 2 1356.5177100000 -0.00001301
- 3 591.1596450000 -0.00226351
- 4 263.3278320000 -0.00356512
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D 15
- 1 3225.2060200000 0.00008703
- 2 1356.5177100000 0.00033155
- 3 591.1596450000 0.00159650
- 4 263.3278320000 0.00743949
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D 15
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- 4 263.3278320000 0.03167347
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F 11
- 1 117.5839840000 0.00309537
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- 4 14.0640973000 0.09822897
- 5 6.9469546200 0.20982815
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F 11
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F 11
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F 11
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F 11
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F 11
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F 11
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G 4
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G 4
- 1 2.2763720000 -0.33959696
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G 4
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G 4
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H 2
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H 2
- 1 1.0926588000 -0.89650163
- 2 0.4370635200 1.10479272
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PRASEODYMIUM
S 25
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D 15
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D 15
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D 15
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D 15
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D 15
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D 15
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D 15
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F 11
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F 11
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F 11
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F 11
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F 11
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F 11
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G 4
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G 4
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G 4
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G 4
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H 2
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H 2
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NEODYMIUM
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S 25
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S 25
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D 15
- 1 3511.7777600000 0.00007276
- 2 1475.1418500000 0.00008970
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D 15
- 1 3511.7777600000 -0.00008936
- 2 1475.1418500000 -0.00010098
- 3 641.9174170000 -0.00156027
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D 15
- 1 3511.7777600000 0.00012068
- 2 1475.1418500000 0.00045064
- 3 641.9174170000 0.00219829
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D 15
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F 11
- 1 133.6419420000 0.00308432
- 2 65.0608992000 0.01060267
- 3 31.3890844000 0.04013250
- 4 15.6316425000 0.10500651
- 5 7.7058889100 0.22300929
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F 11
- 1 133.6419420000 -0.00271706
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- 3 31.3890844000 -0.03552332
- 4 15.6316425000 -0.09548874
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F 11
- 1 133.6419420000 0.00220267
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F 11
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F 11
- 1 133.6419420000 0.00258437
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F 11
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F 11
- 1 133.6419420000 0.01442476
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G 4
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+1 3.244517 0.25656739
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G 4
- 1 3.2445170000 -0.67482025
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G 4
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G 4
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H 2
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H 2
- 1 1.5573680000 -0.95259793
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PROMETHIUM
S 25
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S 25
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S 25
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S 25
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GADOLINIUM
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D 15
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F 11
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F 11
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F 11
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G 4
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TERBIUM
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P 22
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D 15
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D 15
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D 15
- 1 4270.3574400000 0.00005823
- 2 1788.9033600000 0.00017245
- 3 775.6547220000 0.00101764
- 4 344.3067860000 0.00409496
- 5 157.8905820000 0.01516676
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- 11 1.9392043700 0.01912631
- 12 0.7319477200 0.44416169
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D 15
- 1 4270.3574400000 -0.00008224
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- 3 775.6547220000 -0.00142684
- 4 344.3067860000 -0.00512845
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- 6 75.0911159000 -0.04547008
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D 15
- 1 4270.3574400000 0.00012169
- 2 1788.9033600000 0.00021635
- 3 775.6547220000 0.00208682
- 4 344.3067860000 0.00628668
- 5 157.8905820000 0.02929222
- 6 75.0911159000 0.05641106
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- 8 18.1547566000 0.00120703
- 9 8.8571606600 -0.15752120
- 10 4.2375682000 -0.75186373
- 11 1.9392043700 1.21903351
- 12 0.7319477200 -0.12472827
- 13 0.2788149700 -0.89008919
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D 15
- 1 4270.3574400000 -0.00008673
- 2 1788.9033600000 -0.00052990
- 3 775.6547220000 -0.00156991
- 4 344.3067860000 -0.01034315
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- 6 75.0911159000 -0.09033007
- 7 36.5616592000 -0.09471030
- 8 18.1547566000 -0.14814653
- 9 8.8571606600 0.62193546
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- 11 1.9392043700 -1.54588925
- 12 0.7319477200 1.81259552
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D 15
- 1 4270.3574400000 0.00001857
- 2 1788.9033600000 -0.00082278
- 3 775.6547220000 0.00012454
- 4 344.3067860000 -0.01240495
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D 15
- 1 4270.3574400000 -0.00009571
- 2 1788.9033600000 -0.00121617
- 3 775.6547220000 -0.00187475
- 4 344.3067860000 -0.02138416
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- 6 75.0911159000 -0.18266428
- 7 36.5616592000 -0.10662462
- 8 18.1547566000 -0.44539208
- 9 8.8571606600 2.49400785
- 10 4.2375682000 -3.53282422
- 11 1.9392043700 2.64713842
- 12 0.7319477200 -1.58786387
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F 11
- 1 182.1326820000 0.00284923
- 2 87.1893914000 0.01053004
- 3 41.7851637000 0.04193472
- 4 20.5668880000 0.11363177
- 5 10.0823754000 0.23891181
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F 11
- 1 182.1326820000 -0.00296424
- 2 87.1893914000 -0.01116496
- 3 41.7851637000 -0.04386378
- 4 20.5668880000 -0.12115005
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F 11
- 1 182.1326820000 0.00315719
- 2 87.1893914000 0.01359316
- 3 41.7851637000 0.04720669
- 4 20.5668880000 0.14601136
- 5 10.0823754000 0.24339655
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F 11
- 1 182.1326820000 -0.00382985
- 2 87.1893914000 -0.01471295
- 3 41.7851637000 -0.05640010
- 4 20.5668880000 -0.16387299
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F 11
- 1 182.1326820000 0.00610941
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- 3 41.7851637000 0.08771861
- 4 20.5668880000 0.15964581
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F 11
- 1 182.1326820000 -0.00827229
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- 4 20.5668880000 -0.23610528
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F 11
- 1 182.1326820000 0.00284349
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G 4
- 1 6.0424900000 0.25556700
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- 4 0.3867193000 0.13805867
+1 6.042490 0.25556700
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G 4
- 1 6.0424900000 -0.62568991
- 2 2.4169960000 -0.28678284
- 3 0.9667984000 0.52225353
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+1 6.042490 -0.62568991
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G 4
- 1 6.0424900000 0.74057183
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- 3 0.9667984000 -0.37317771
- 4 0.3867193000 0.87549604
+1 6.042490 0.74057183
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G 4
- 1 6.0424900000 -0.81120420
- 2 2.4169960000 1.42120672
- 3 0.9667984000 -1.41654752
- 4 0.3867193000 0.86707530
+1 6.042490 -0.81120420
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+4 0.3867193 0.86707530
H 2
- 1 2.9003950000 0.54479022
- 2 1.1601580000 0.60292330
+1 2.900395 0.54479022
+2 1.160158 0.60292330
H 2
- 1 2.9003950000 -1.03351451
- 2 1.1601580000 1.00071580
+1 2.900395 -1.03351451
+2 1.160158 1.00071580
DYSPROSIUM
S 25
- 1 48703424.00000000 0.00051062
- 2 9835905.780000000 0.00091639
- 3 2507419.330000000 0.00236982
- 4 720107.2910000000 0.00504151
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D 15
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D 15
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D 15
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D 15
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D 15
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F 11
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F 11
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F 11
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F 11
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G 4
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G 4
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H 2
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H 2
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HOLMIUM
S 25
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S 25
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THULIUM
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F 11
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F 11
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H 2
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H 2
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YTTERBIUM
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D 15
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D 15
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D 15
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F 11
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H 2
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H 2
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TUNGSTEN
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S 24
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S 24
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F 11
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D 15
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D 15
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D 15
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D 15
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D 15
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D 15
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D 15
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F 11
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F 11
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F 11
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F 11
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F 11
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F 11
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F 11
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F 11
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G 4
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G 4
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G 4
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G 4
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H 2
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H 2
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OSMIUM
S 24
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G 4
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G 4
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H 2
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H 2
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IRIDIUM
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H 2
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H 2
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GOLD
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D 16
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D 16
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D 16
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D 16
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D 16
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D 16
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F 12
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F 12
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F 12
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F 12
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F 12
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F 12
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G 4
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G 4
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G 4
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G 4
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H 2
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H 2
- 1 1.6258000 -0.99733755
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THALLIUM
S 25
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S 25
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S 25
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D 16
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G 4
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G 4
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LEAD
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S 25
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P 22
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D 16
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D 16
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D 16
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D 16
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D 16
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D 16
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D 16
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D 16
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D 16
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F 12
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F 12
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F 12
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F 12
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F 12
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-F 12
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-F 12
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G 4
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G 4
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G 4
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G 4
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BISMUTH
S 25
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S 25
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S 25
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S 25
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S 25
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S 25
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D 16
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D 16
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D 16
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D 16
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D 16
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D 16
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D 16
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D 16
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F 12
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F 12
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F 12
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F 12
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F 12
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F 12
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G 4
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G 4
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D 16
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FRANCIUM
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S 28
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D 17
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D 17
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D 18
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D 18
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D 18
- 1 12763.8485000000 -0.00027700
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F 14
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F 14
- 1 835.1476660000 -0.00010657
- 2 386.4473550000 -0.00018109
- 3 185.5329970000 -0.00205393
- 4 90.0715986000 -0.00472184
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F 14
- 1 835.1476660000 0.00010945
- 2 386.4473550000 -0.00015884
- 3 185.5329970000 0.00180536
- 4 90.0715986000 0.00019277
- 5 45.4777817000 0.01444099
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F 14
- 1 835.1476660000 -0.00023262
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- 3 185.5329970000 -0.00411248
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F 14
- 1 835.1476660000 0.00012158
- 2 386.4473550000 0.00048314
- 3 185.5329970000 0.00249555
- 4 90.0715986000 0.00911038
- 5 45.4777817000 0.02706526
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F 14
- 1 835.1476660000 -0.00023193
- 2 386.4473550000 -0.00323410
- 3 185.5329970000 -0.00665379
- 4 90.0715986000 -0.04773231
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F 14
- 1 835.1476660000 0.00030602
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- 3 185.5329970000 0.00540041
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F 14
- 1 835.1476660000 -0.00192990
- 2 386.4473550000 0.00557188
- 3 185.5329970000 -0.02797823
- 4 90.0715986000 0.04057590
- 5 45.4777817000 -0.22592502
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+14 0.02981571 0.15156643
G 6
- 1 3.2518031800 0.03648061
- 2 1.5173604400 -0.07466016
- 3 0.6622628000 -0.76252590
- 4 0.2624198500 -0.27720468
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+1 3.25180318 0.03648061
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+4 0.26241985 -0.27720468
+5 0.10496794 -0.05346350
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G 6
- 1 3.2518031800 -0.10296595
- 2 1.5173604400 0.28225980
- 3 0.6622628000 0.55884290
- 4 0.2624198500 -0.74775664
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+3 0.66226280 0.55884290
+4 0.26241985 -0.74775664
+5 0.10496794 -0.35395372
+6 0.04198717 -0.08987545
G 6
- 1 3.2518031800 0.26644850
- 2 1.5173604400 -0.85327019
- 3 0.6622628000 0.20230258
- 4 0.2624198500 0.72424137
- 5 0.1049679400 -0.89782485
- 6 0.0419871700 -0.10943656
+1 3.25180318 0.26644850
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+3 0.66226280 0.20230258
+4 0.26241985 0.72424137
+5 0.10496794 -0.89782485
+6 0.04198717 -0.10943656
G 6
- 1 3.2518031800 -0.40044986
- 2 1.5173604400 1.48522055
- 3 0.6622628000 -1.48256226
- 4 0.2624198500 1.08021997
- 5 0.1049679400 -0.41067672
- 6 0.0419871700 -0.31550294
+1 3.25180318 -0.40044986
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+3 0.66226280 -1.48256226
+4 0.26241985 1.08021997
+5 0.10496794 -0.41067672
+6 0.04198717 -0.31550294
G 6
- 1 3.2518031800 0.23079511
- 2 1.5173604400 0.23473635
- 3 0.6622628000 -0.51880102
- 4 0.2624198500 0.79845676
- 5 0.1049679400 -1.21798162
- 6 0.0419871700 1.20177466
+1 3.25180318 0.23079511
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+3 0.66226280 -0.51880102
+4 0.26241985 0.79845676
+5 0.10496794 -1.21798162
+6 0.04198717 1.20177466
G 6
- 1 3.2518031800 -1.40920736
- 2 1.5173604400 1.02651164
- 3 0.6622628000 -0.56331986
- 4 0.2624198500 0.40560487
- 5 0.1049679400 -0.40709499
- 6 0.0419871700 0.33451026
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H 3
- 1 0.7947153600 0.82942052
- 2 0.3149038200 0.27172048
- 3 0.1259615200 0.01848113
+1 0.79471536 0.82942052
+2 0.31490382 0.27172048
+3 0.12596152 0.01848113
H 3
- 1 0.7947153600 -0.76461525
- 2 0.3149038200 0.98889902
- 3 0.1259615200 0.19325103
+1 0.79471536 -0.76461525
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H 3
- 1 0.7947153600 0.40247584
- 2 0.3149038200 -0.94413755
- 3 0.1259615200 1.18764575
+1 0.79471536 0.40247584
+2 0.31490382 -0.94413755
+3 0.12596152 1.18764575
THORIUM
S 27
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- 3 4322093.510000000 0.00545216
- 4 1465529.540000000 0.00857819
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- 8 31849.5740000000 0.09311035
- 9 13151.3798000000 0.16246949
- 10 5538.4255600000 0.25636462
- 11 2391.3622800000 0.32245664
- 12 1061.9407700000 0.23468283
- 13 482.8046480000 0.05683253
- 14 228.0968080000 0.00051214
- 15 111.3763360000 0.00052170
- 16 55.9376966000 -0.00029237
- 17 28.3979883000 0.00011952
- 18 14.2555086000 -0.00005547
- 19 7.1577160200 0.00003221
- 20 3.3665144700 -0.00001602
- 21 1.5721431400 0.00000755
- 22 0.6813783600 -0.00000352
- 23 0.2692189400 0.00000176
- 24 0.1076875800 -0.00000098
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- 26 0.0172300100 -0.00000025
- 27 0.0068920000 0.00000007
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+15 111.376336 0.00052170
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+17 28.3979883 0.00011952
+18 14.2555086 -0.00005547
+19 7.15771602 0.00003221
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+21 1.57214314 0.00000755
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+23 0.26921894 0.00000176
+24 0.10768758 -0.00000098
+25 0.04307503 0.00000053
+26 0.01723001 -0.00000025
+27 0.00689200 0.00000007
S 27
- 1 54571543.30000000 -0.00080214
- 2 13786086.40000000 -0.00082233
- 3 4322093.510000000 -0.00224420
- 4 1465529.540000000 -0.00354956
- 5 529825.6640000000 -0.00709537
- 6 200306.0440000000 -0.01233392
- 7 78732.6680000000 -0.02288038
- 8 31849.5740000000 -0.04122469
- 9 13151.3798000000 -0.07554744
- 10 5538.4255600000 -0.12994009
- 11 2391.3622800000 -0.18462537
- 12 1061.9407700000 -0.12446086
- 13 482.8046480000 0.23774185
- 14 228.0968080000 0.59071973
- 15 111.3763360000 0.30696755
- 16 55.9376966000 0.02303666
- 17 28.3979883000 0.00214771
- 18 14.2555086000 -0.00129489
- 19 7.1577160200 0.00056198
- 20 3.3665144700 -0.00028309
- 21 1.5721431400 0.00015623
- 22 0.6813783600 -0.00007220
- 23 0.2692189400 0.00003492
- 24 0.1076875800 -0.00001969
- 25 0.0430750300 0.00001073
- 26 0.0172300100 -0.00000499
- 27 0.0068920000 0.00000144
+1 54571543.3 -0.00080214
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+3 4322093.51 -0.00224420
+4 1465529.54 -0.00354956
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D 18
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D 18
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D 18
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D 18
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D 18
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D 18
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D 18
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D 18
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F 14
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D 18
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D 18
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D 18
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D 18
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D 18
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- 3 2468.7911100000 0.00069368
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D 18
- 1 13593.1972000000 -0.00028653
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- 12 3.4866703300 4.35474921
- 13 1.6286978100 -2.74432589
- 14 0.7009826100 1.40501445
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F 14
- 1 866.3717830000 0.00103293
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F 14
- 1 866.3717830000 -0.00029853
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F 14
- 1 866.3717830000 0.00025045
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F 14
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F 14
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F 14
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F 14
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F 14
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- 4 92.4117224000 -0.01296381
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G 6
- 1 3.4866703300 0.06776115
- 2 1.6286978100 0.22399615
- 3 0.7009826100 0.60608854
- 4 0.2758996200 0.30737322
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+3 0.70098261 0.60608854
+4 0.27589962 0.30737322
+5 0.11035985 0.07796844
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G 6
- 1 3.4866703300 -0.03921079
- 2 1.6286978100 -0.43504700
- 3 0.7009826100 -0.31924903
- 4 0.2758996200 0.68300422
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- 6 0.0441439400 0.03816174
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+3 0.70098261 -0.31924903
+4 0.27589962 0.68300422
+5 0.11035985 0.34096295
+6 0.04414394 0.03816174
G 6
- 1 3.4866703300 0.32097805
- 2 1.6286978100 0.75216509
- 3 0.7009826100 -0.88691304
- 4 0.2758996200 0.03999153
- 5 0.1103598500 0.50651770
- 6 0.0441439400 0.01313352
+1 3.48667033 0.32097805
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+3 0.70098261 -0.88691304
+4 0.27589962 0.03999153
+5 0.11035985 0.50651770
+6 0.04414394 0.01313352
G 6
- 1 3.4866703300 -0.71093301
- 2 1.6286978100 0.29947016
- 3 0.7009826100 0.53210692
- 4 0.2758996200 -1.07089772
- 5 0.1103598500 0.92673725
- 6 0.0441439400 0.06247402
+1 3.48667033 -0.71093301
+2 1.62869781 0.29947016
+3 0.70098261 0.53210692
+4 0.27589962 -1.07089772
+5 0.11035985 0.92673725
+6 0.04414394 0.06247402
G 6
- 1 3.4866703300 1.06851414
- 2 1.6286978100 -1.40084189
- 3 0.7009826100 1.00834559
- 4 0.2758996200 -0.52534894
- 5 0.1103598500 -0.11712305
- 6 0.0441439400 0.69067478
+1 3.48667033 1.06851414
+2 1.62869781 -1.40084189
+3 0.70098261 1.00834559
+4 0.27589962 -0.52534894
+5 0.11035985 -0.11712305
+6 0.04414394 0.69067478
G 6
- 1 3.4866703300 -0.71678574
- 2 1.6286978100 1.07325071
- 3 0.7009826100 -1.00878255
- 4 0.2758996200 1.04407276
- 5 0.1103598500 -1.22086129
- 6 0.0441439400 1.09187504
+1 3.48667033 -0.71678574
+2 1.62869781 1.07325071
+3 0.70098261 -1.00878255
+4 0.27589962 1.04407276
+5 0.11035985 -1.22086129
+6 0.04414394 1.09187504
H 3
- 1 0.8411791300 0.85186881
- 2 0.3310795400 0.22358175
- 3 0.1324318200 0.07083891
+1 0.84117913 0.85186881
+2 0.33107954 0.22358175
+3 0.13243182 0.07083891
H 3
- 1 0.8411791300 -0.74307647
- 2 0.3310795400 0.95869481
- 3 0.1324318200 0.22804105
+1 0.84117913 -0.74307647
+2 0.33107954 0.95869481
+3 0.13243182 0.22804105
H 3
- 1 0.8411791300 0.38161879
- 2 0.3310795400 -0.97954752
- 3 0.1324318200 1.17876535
+1 0.84117913 0.38161879
+2 0.33107954 -0.97954752
+3 0.13243182 1.17876535
URANIUM
S 26
- 1 54451891.10000000 0.00220712
- 2 13888721.40000000 0.00216389
- 3 4408873.420000000 0.00595756
- 4 1513672.400000000 0.00907607
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- 8 34026.0317000000 0.09429869
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- 10 5932.9989900000 0.25493454
- 11 2559.3576800000 0.31985104
- 12 1134.9182500000 0.23476028
- 13 515.3053460000 0.05867659
- 14 243.1742760000 0.00047976
- 15 118.6884990000 0.00069094
- 16 59.6159312000 -0.00043125
- 17 30.2863196000 0.00022266
- 18 15.2365445000 -0.00012497
- 19 7.6844570400 0.00007405
- 20 3.6410450600 -0.00003837
- 21 1.7032524100 0.00001878
- 22 0.7325956700 -0.00000860
- 23 0.2872888000 0.00000419
- 24 0.1149155200 -0.00000221
- 25 0.0459662000 0.00000102
- 26 0.0183864800 -0.00000029
+1 54451891.1 0.00220712
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S 26
- 1 54451891.10000000 -0.00091484
- 2 13888721.40000000 -0.00089940
- 3 4408873.420000000 -0.00247916
- 4 1513672.400000000 -0.00379728
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- 10 5932.9989900000 -0.13004291
- 11 2559.3576800000 -0.18297781
- 12 1134.9182500000 -0.12170567
- 13 515.3053460000 0.23704005
- 14 243.1742760000 0.58793649
- 15 118.6884990000 0.30762638
- 16 59.6159312000 0.02345740
- 17 30.2863196000 0.00213321
- 18 15.2365445000 -0.00129489
- 19 7.6844570400 0.00056877
- 20 3.6410450600 -0.00028415
- 21 1.7032524100 0.00015297
- 22 0.7325956700 -0.00006871
- 23 0.2872888000 0.00003242
- 24 0.1149155200 -0.00001731
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S 26
- 1 54451891.10000000 0.00044665
- 2 13888721.40000000 0.00043932
- 3 4408873.420000000 0.00121125
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- 5 553624.0620000000 0.00370589
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- 11 2559.3576800000 0.09498420
- 12 1134.9182500000 0.06043627
- 13 515.3053460000 -0.19080921
- 14 243.1742760000 -0.59118483
- 15 118.6884990000 -0.29255942
- 16 59.6159312000 0.76382781
- 17 30.2863196000 0.59747508
- 18 15.2365445000 0.04723216
- 19 7.6844570400 0.00806865
- 20 3.6410450600 -0.00416882
- 21 1.7032524100 0.00199713
- 22 0.7325956700 -0.00095434
- 23 0.2872888000 0.00047481
- 24 0.1149155200 -0.00025142
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S 26
- 1 54451891.10000000 -0.00023182
- 2 13888721.40000000 -0.00022805
- 3 4408873.420000000 -0.00062875
- 4 1513672.400000000 -0.00096423
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- 10 5932.9989900000 -0.03457316
- 11 2559.3576800000 -0.04998678
- 12 1134.9182500000 -0.03171403
- 13 515.3053460000 0.11304642
- 14 243.1742760000 0.36905735
- 15 118.6884990000 0.19834884
- 16 59.6159312000 -0.85313355
- 17 30.2863196000 -0.83761087
- 18 15.2365445000 0.86660758
- 19 7.6844570400 0.77771464
- 20 3.6410450600 0.03677785
- 21 1.7032524100 0.00845849
- 22 0.7325956700 -0.00391948
- 23 0.2872888000 0.00189626
- 24 0.1149155200 -0.00104308
- 25 0.0459662000 0.00049012
- 26 0.0183864800 -0.00013901
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S 26
- 1 54451891.10000000 0.00011469
- 2 13888721.40000000 0.00011282
- 3 4408873.420000000 0.00031108
- 4 1513672.400000000 0.00047707
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- 13 515.3053460000 -0.05783556
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- 16 59.6159312000 0.51985610
- 17 30.2863196000 0.55773522
- 18 15.2365445000 -0.85140330
- 19 7.6844570400 -1.15725011
- 20 3.6410450600 0.99268289
- 21 1.7032524100 0.77480572
- 22 0.7325956700 -0.00269036
- 23 0.2872888000 0.01509524
- 24 0.1149155200 -0.00807389
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- 26 0.0183864800 -0.00105574
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S 26
- 1 54451891.10000000 -0.00005059
- 2 13888721.40000000 -0.00004976
- 3 4408873.420000000 -0.00013722
- 4 1513672.400000000 -0.00021042
- 5 553624.0620000000 -0.00042012
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- 7 83690.7483000000 -0.00132675
- 8 34026.0317000000 -0.00237393
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- 10 5932.9989900000 -0.00756082
- 11 2559.3576800000 -0.01098661
- 12 1134.9182500000 -0.00686879
- 13 515.3053460000 0.02557082
- 14 243.1742760000 0.08636292
- 15 118.6884990000 0.04636007
- 16 59.6159312000 -0.23862375
- 17 30.2863196000 -0.27156604
- 18 15.2365445000 0.45642529
- 19 7.6844570400 0.67119773
- 20 3.6410450600 -0.82107905
- 21 1.7032524100 -0.96584106
- 22 0.7325956700 0.94475383
- 23 0.2872888000 0.70758314
- 24 0.1149155200 -0.04400079
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S 26
- 1 54451891.10000000 0.00001615
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- 18 15.2365445000 -0.14854550
- 19 7.6844570400 -0.22824508
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- 22 0.7325956700 -0.44850492
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S 26
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- 18 15.2365445000 0.32008395
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- 21 1.7032524100 -0.65115814
- 22 0.7325956700 1.88092731
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S 26
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S 26
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- 19 7.6844570400 2.83134075
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S 26
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D 17
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D 17
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D 17
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D 17
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D 17
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F 13
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G 5
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G 5
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D 17
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D 17
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D 17
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D 17
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D 17
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D 17
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D 17
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D 17
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D 17
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F 13
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F 13
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D 17
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D 17
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D 17
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D 17
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D 17
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D 17
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F 13
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F 13
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F 13
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F 13
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F 13
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F 13
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F 13
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G 5
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G 5
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G 5
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- 3 0.7963072100 -0.77198914
- 4 0.3052399500 0.70251786
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G 5
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G 5
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- 2 1.9116580900 -1.40261036
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+2 1.91165809 -1.40261036
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+4 0.30523995 -1.28960032
+5 0.12209598 0.92543232
H 3
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- 2 0.3662879400 0.01573205
- 3 0.1465151700 0.07314211
+1 0.95556865 0.98312799
+2 0.36628794 0.01573205
+3 0.14651517 0.07314211
H 3
- 1 0.9555686500 -0.60360966
- 2 0.3662879400 1.11983654
- 3 0.1465151700 0.03610946
+1 0.95556865 -0.60360966
+2 0.36628794 1.11983654
+3 0.14651517 0.03610946
H 3
- 1 0.9555686500 0.22751948
- 2 0.3662879400 -0.78781480
- 3 0.1465151700 1.19729993
-
-
+1 0.95556865 0.22751948
+2 0.36628794 -0.78781480
+3 0.14651517 1.19729993
+$END
\ No newline at end of file
diff --git a/data/basis/ano2_ames b/data/basis/ano2_ames
index 69ee3230..a9250e80 100644
--- a/data/basis/ano2_ames
+++ b/data/basis/ano2_ames
@@ -1,849 +1,863 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: NASA Ames ANO2
+! Description: VQZ3P Valence Quadruple Zeta + Polarization on All
+! Atoms
+! Role: orbital
+! Version: 0 (Data from the original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
SCANDIUM
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TITANIUM
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P 15
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VANADIUM
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+1 155.852700 0.000855
+2 46.4977100 0.007166
+3 17.6299900 0.031624
+4 7.35467200 0.095844
+5 3.27405100 0.206164
+6 1.48248200 0.304201
+7 .661351000 0.325321
+8 .284826000 0.266612
+9 .112899000 0.135837
+10 .045160000 0.021292
D 10
- 1 155.8527000 -0.0009320
- 2 46.4977100 -0.0074970
- 3 17.6299900 -0.0340170
- 4 7.35467200 -0.1044940
- 5 3.27405100 -0.2226390
- 6 1.48248200 -0.2784230
- 7 0.661351000 -0.1178410
- 8 0.284826000 0.3542000
- 9 0.112899000 0.5302290
- 10 0.045160000 0.1566310
+1 155.852700 -0.000932
+2 46.4977100 -0.007497
+3 17.6299900 -0.034017
+4 7.35467200 -0.104494
+5 3.27405100 -0.222639
+6 1.48248200 -0.278423
+7 .661351000 -0.117841
+8 .284826000 0.354200
+9 .112899000 0.530229
+10 .045160000 0.156631
D 10
- 1 155.8527000 0.0014700
- 2 46.4977100 0.0116580
- 3 17.6299900 0.0542500
- 4 7.35467200 0.1709480
- 5 3.27405100 0.3434530
- 6 1.48248200 0.2393790
- 7 0.661351000 -0.5150960
- 8 0.284826000 -0.5469710
- 9 0.112899000 0.5516150
- 10 0.045160000 0.3451870
+1 155.852700 0.001470
+2 46.4977100 0.011658
+3 17.6299900 0.054250
+4 7.35467200 0.170948
+5 3.27405100 0.343453
+6 1.48248200 0.239379
+7 .661351000 -0.515096
+8 .284826000 -0.546971
+9 .112899000 0.551615
+10 .045160000 0.345187
D 10
- 1 155.8527000 -0.0105810
- 2 46.4977100 0.0191830
- 3 17.6299900 0.0775000
- 4 7.35467200 0.2167100
- 5 3.27405100 0.4686440
- 6 1.48248200 -0.3055970
- 7 0.661351000 -0.9422950
- 8 0.284826000 1.0558660
- 9 0.112899000 0.0755570
- 10 0.045160000 -0.6885400
+1 155.852700 -0.010581
+2 46.4977100 0.019183
+3 17.6299900 0.077500
+4 7.35467200 0.216710
+5 3.27405100 0.468644
+6 1.48248200 -0.305597
+7 .661351000 -0.942295
+8 .284826000 1.055866
+9 .112899000 0.075557
+10 .045160000 -0.688540
D 10
- 1 155.8527000 -0.0254710
- 2 46.4977100 0.1124650
- 3 17.6299900 -0.1882720
- 4 7.35467200 -0.2619330
- 5 3.27405100 -0.5000830
- 6 1.48248200 1.3735240
- 7 0.661351000 -0.7524420
- 8 0.284826000 -0.5906400
- 9 0.112899000 1.3961510
- 10 0.045160000 -1.0661100
+1 155.852700 -0.025471
+2 46.4977100 0.112465
+3 17.6299900 -0.188272
+4 7.35467200 -0.261933
+5 3.27405100 -0.500083
+6 1.48248200 1.373524
+7 .661351000 -0.752442
+8 .284826000 -0.590640
+9 .112899000 1.396151
+10 .045160000 -1.066110
F 6
- 1 7.32420000 0.0261020
- 2 2.92970000 0.1169100
- 3 1.17190000 0.3217760
- 4 0.468800000 0.4782430
- 5 0.187500000 0.3204900
- 6 0.075000000 0.0645420
+1 7.32420000 0.026102
+2 2.92970000 0.116910
+3 1.17190000 0.321776
+4 .468800000 0.478243
+5 .187500000 0.320490
+6 .075000000 0.064542
F 6
- 1 7.32420000 -0.0715170
- 2 2.92970000 -0.2948810
- 3 1.17190000 -0.5374860
- 4 0.468800000 0.0630260
- 5 0.187500000 0.5924440
- 6 0.075000000 0.1736520
+1 7.32420000 -0.071517
+2 2.92970000 -0.294881
+3 1.17190000 -0.537486
+4 .468800000 0.063026
+5 .187500000 0.592444
+6 .075000000 0.173652
F 6
- 1 7.32420000 -0.1519690
- 2 2.92970000 -0.5703090
- 3 1.17190000 -0.0422130
- 4 0.468800000 0.8695270
- 5 0.187500000 -0.4745790
- 6 0.075000000 -0.3905660
+1 7.32420000 -0.151969
+2 2.92970000 -0.570309
+3 1.17190000 -0.042213
+4 .468800000 0.869527
+5 .187500000 -0.474579
+6 .075000000 -0.390566
G 4
- 1 3.51160000 0.1037540
- 2 1.40630000 0.2939900
- 3 0.562500000 0.5433640
- 4 0.225000000 0.3550200
+1 3.51160000 0.103754
+2 1.40630000 0.293990
+3 .562500000 0.543364
+4 .225000000 0.355020
G 4
- 1 3.51160000 -0.3740200
- 2 1.40630000 -0.5442250
- 3 0.562500000 0.0610640
- 4 0.225000000 0.6522650
-
-
+1 3.51160000 -0.374020
+2 1.40630000 -0.544225
+3 .562500000 0.061064
+4 .225000000 0.652265
+$END
\ No newline at end of file
diff --git a/data/basis/ano_ames b/data/basis/ano_ames
index 5626fe58..5556376e 100644
--- a/data/basis/ano_ames
+++ b/data/basis/ano_ames
@@ -1,2162 +1,2176 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: NASA Ames ANO
+! Description: VQZ3P Valence Quadruple Zeta + Polarization on All
+! Atoms
+! Role: orbital
+! Version: 0 (Data from the original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 8
- 1 402.0099000 -0.0002420
- 2 60.2419600 -0.0017760
- 3 13.7321700 -0.0098970
- 4 3.9045050 -0.0347650
- 5 1.2827090 -0.1213760
- 6 0.4655440 -0.2207770
- 7 0.1811200 -0.1901840
- 8 0.0727910 -0.0506570
+1 402.0099 -0.000242
+2 60.24196 -0.001776
+3 13.73217 -0.009897
+4 3.904505 -0.034765
+5 1.282709 -0.121376
+6 0.465544 -0.220777
+7 0.181120 -0.190184
+8 0.072791 -0.050657
S 8
- 1 402.0099000 -0.0003560
- 2 60.2419600 -0.0012740
- 3 13.7321700 -0.0184930
- 4 3.9045050 -0.0175190
- 5 1.2827090 -0.4574310
- 6 0.4655440 -0.3222800
- 7 0.1811200 0.5788380
- 8 0.0727910 0.1181480
+1 402.0099 -0.000356
+2 60.24196 -0.001274
+3 13.73217 -0.018493
+4 3.904505 -0.017519
+5 1.282709 -0.457431
+6 0.465544 -0.322280
+7 0.181120 0.578838
+8 0.072791 0.118148
S 8
- 1 402.0099000 -0.0004190
- 2 60.2419600 -0.0036150
- 3 13.7321700 -0.0175070
- 4 3.9045050 -0.1636840
- 5 1.2827090 -1.1775920
- 6 0.4655440 1.8452390
- 7 0.1811200 -0.7117840
- 8 0.0727910 -0.1712490
+1 402.0099 -0.000419
+2 60.24196 -0.003615
+3 13.73217 -0.017507
+4 3.904505 -0.163684
+5 1.282709 -1.177592
+6 0.465544 1.845239
+7 0.181120 -0.711784
+8 0.072791 -0.171249
S 8
- 1 402.0099000 0.0003410
- 2 60.2419600 -0.0195380
- 3 13.7321700 0.0513770
- 4 3.9045050 -1.3200520
- 5 1.2827090 1.7404130
- 6 0.4655440 -0.6684020
- 7 0.1811200 -0.4990350
- 8 0.0727910 0.5429700
+1 402.0099 0.000341
+2 60.24196 -0.019538
+3 13.73217 0.051377
+4 3.904505 -1.320052
+5 1.282709 1.740413
+6 0.465544 -0.668402
+7 0.181120 -0.499035
+8 0.072791 0.542970
P 6
- 1 9.8800000 0.0030850
- 2 3.9500000 0.0029690
- 3 1.5800000 0.0838760
- 4 0.6300000 0.3251330
- 5 0.2500000 0.1896030
- 6 0.1000000 0.0177080
+1 9.88 0.003085
+2 3.95 0.002969
+3 1.58 0.083876
+4 0.63 0.325133
+5 0.25 0.189603
+6 0.10 0.017708
P 6
- 1 9.8800000 -0.0173510
- 2 3.9500000 0.0212530
- 3 1.5800000 -0.5528160
- 4 0.6300000 -0.1528990
- 5 0.2500000 0.5248460
- 6 0.1000000 0.0141110
+1 9.88 -0.017351
+2 3.95 0.021253
+3 1.58 -0.552816
+4 0.63 -0.152899
+5 0.25 0.524846
+6 0.10 0.014111
P 6
- 1 9.8800000 0.0037360
- 2 3.9500000 -0.2742180
- 3 1.5800000 -0.7744190
- 4 0.6300000 1.3699310
- 5 0.2500000 -0.7356830
- 6 0.1000000 -0.0227040
+1 9.88 0.003736
+2 3.95 -0.274218
+3 1.58 -0.774419
+4 0.63 1.369931
+5 0.25 -0.735683
+6 0.10 -0.022704
D 4
- 1 4.0000000 0.0012650
- 2 1.6000000 -0.1599150
- 3 0.6400000 -0.3822080
- 4 0.2600000 -0.1004870
+1 4.00 0.001265
+2 1.60 -0.159915
+3 0.64 -0.382208
+4 0.26 -0.100487
D 4
- 1 4.0000000 -0.0337990
- 2 1.6000000 -0.6592290
- 3 0.6400000 0.2157450
- 4 0.2600000 0.3213840
+1 4.00 -0.033799
+2 1.60 -0.659229
+3 0.64 0.215745
+4 0.26 0.321384
F 3
- 1 2.5000000 -0.0408970
- 2 1.0000000 -0.2615790
- 3 0.4000000 -0.1040000
+1 2.50 -0.040897
+2 1.00 -0.261579
+3 0.40 -0.104000
BORON
S 13
- 1 46535.6300000 0.0000380
- 2 6970.7830000 0.0002990
- 3 1586.4320000 0.0015680
- 4 449.3104000 0.0065620
- 5 146.5617000 0.0231910
- 6 52.8838700 0.0697770
- 7 20.5582500 0.1716170
- 8 8.4346280 0.3199740
- 9 3.6075170 0.3757770
- 10 1.5673140 0.1825440
- 11 0.4593870 0.0078890
- 12 0.1837770 -0.0093260
- 13 0.0723520 -0.0023760
+1 46535.63 0.000038
+2 6970.783 0.000299
+3 1586.432 0.001568
+4 449.3104 0.006562
+5 146.5617 0.023191
+6 52.88387 0.069777
+7 20.55825 0.171617
+8 8.434628 0.319974
+9 3.607517 0.375777
+10 1.567314 0.182544
+11 0.459387 0.007889
+12 0.183777 -0.009326
+13 0.072352 -0.002376
S 13
- 1 46535.6300000 0.0000070
- 2 6970.7830000 0.0000580
- 3 1586.4320000 0.0003040
- 4 449.3104000 0.0012650
- 5 146.5617000 0.0045710
- 6 52.8838700 0.0138730
- 7 20.5582500 0.0368460
- 8 8.4346280 0.0755700
- 9 3.6075170 0.1311800
- 10 1.5673140 0.1040660
- 11 0.4593870 -0.2948750
- 12 0.1837770 -0.5951940
- 13 0.0723520 -0.2524680
+1 46535.63 0.000007
+2 6970.783 0.000058
+3 1586.432 0.000304
+4 449.3104 0.001265
+5 146.5617 0.004571
+6 52.88387 0.013873
+7 20.55825 0.036846
+8 8.434628 0.075570
+9 3.607517 0.131180
+10 1.567314 0.104066
+11 0.459387 -0.294875
+12 0.183777 -0.595194
+13 0.072352 -0.252468
S 13
- 1 46535.6300000 -0.0000100
- 2 6970.7830000 -0.0000780
- 3 1586.4320000 -0.0004250
- 4 449.3104000 -0.0016870
- 5 146.5617000 -0.0064940
- 6 52.8838700 -0.0183720
- 7 20.5582500 -0.0546770
- 8 8.4346280 -0.0988440
- 9 3.6075170 -0.2216270
- 10 1.5673140 -0.1087330
- 11 0.4593870 1.3673000
- 12 0.1837770 -0.1605360
- 13 0.0723520 -1.0104560
+1 46535.63 -0.000010
+2 6970.783 -0.000078
+3 1586.432 -0.000425
+4 449.3104 -0.001687
+5 146.5617 -0.006494
+6 52.88387 -0.018372
+7 20.55825 -0.054677
+8 8.434628 -0.098844
+9 3.607517 -0.221627
+10 1.567314 -0.108733
+11 0.459387 1.367300
+12 0.183777 -0.160536
+13 0.072352 -1.010456
S 13
- 1 46535.6300000 -0.0000160
- 2 6970.7830000 -0.0000850
- 3 1586.4320000 -0.0007330
- 4 449.3104000 -0.0015000
- 5 146.5617000 -0.0126640
- 6 52.8838700 -0.0118850
- 7 20.5582500 -0.1309810
- 8 8.4346280 -0.0009110
- 9 3.6075170 -0.7435660
- 10 1.5673140 0.8805460
- 11 0.4593870 1.5945060
- 12 0.1837770 -3.3625760
- 13 0.0723520 1.9998600
+1 46535.63 -0.000016
+2 6970.783 -0.000085
+3 1586.432 -0.000733
+4 449.3104 -0.001500
+5 146.5617 -0.012664
+6 52.88387 -0.011885
+7 20.55825 -0.130981
+8 8.434628 -0.000911
+9 3.607517 -0.743566
+10 1.567314 0.880546
+11 0.459387 1.594506
+12 0.183777 -3.362576
+13 0.072352 1.999860
S 13
- 1 46535.6300000 -0.0000280
- 2 6970.7830000 -0.0001330
- 3 1586.4320000 -0.0013340
- 4 449.3104000 -0.0021150
- 5 146.5617000 -0.0241030
- 6 52.8838700 -0.0172690
- 7 20.5582500 -0.2817730
- 8 8.4346280 0.0919280
- 9 3.6075170 -1.6619490
- 10 1.5673140 3.7482510
- 11 0.4593870 -4.3671240
- 12 0.1837770 3.7211240
- 13 0.0723520 -1.4579420
+1 46535.63 -0.000028
+2 6970.783 -0.000133
+3 1586.432 -0.001334
+4 449.3104 -0.002115
+5 146.5617 -0.024103
+6 52.88387 -0.017269
+7 20.55825 -0.281773
+8 8.434628 0.091928
+9 3.607517 -1.661949
+10 1.567314 3.748251
+11 0.459387 -4.367124
+12 0.183777 3.721124
+13 0.072352 -1.457942
P 8
- 1 69.0708300 0.0007880
- 2 16.3163100 0.0060540
- 3 5.1155360 0.0268150
- 4 1.8218350 0.0876760
- 5 0.7134520 0.2299150
- 6 0.2921230 0.3928250
- 7 0.1211450 0.3591870
- 8 0.0496310 0.1267060
+1 69.07083 0.000788
+2 16.31631 0.006054
+3 5.115536 0.026815
+4 1.821835 0.087676
+5 0.713452 0.229915
+6 0.292123 0.392825
+7 0.121145 0.359187
+8 0.049631 0.126706
P 8
- 1 69.0708300 -0.0006780
- 2 16.3163100 -0.0046420
- 3 5.1155360 -0.0191090
- 4 1.8218350 -0.0236700
- 5 0.7134520 -0.4489010
- 6 0.2921230 -0.5555940
- 7 0.1211450 0.6756720
- 8 0.0496310 0.4898320
+1 69.07083 -0.000678
+2 16.31631 -0.004642
+3 5.115536 -0.019109
+4 1.821835 -0.023670
+5 0.713452 -0.448901
+6 0.292123 -0.555594
+7 0.121145 0.675672
+8 0.049631 0.489832
P 8
- 1 69.0708300 -0.0021280
- 2 16.3163100 -0.0213760
- 3 5.1155360 -0.0857400
- 4 1.8218350 -0.4424910
- 5 0.7134520 -0.7928600
- 6 0.2921230 1.2734220
- 7 0.1211450 0.0686900
- 8 0.0496310 -0.6435200
+1 69.07083 -0.002128
+2 16.31631 -0.021376
+3 5.115536 -0.085740
+4 1.821835 -0.442491
+5 0.713452 -0.792860
+6 0.292123 1.273422
+7 0.121145 0.068690
+8 0.049631 -0.643520
P 8
- 1 69.0708300 0.0042950
- 2 16.3163100 0.0455420
- 3 5.1155360 0.2271550
- 4 1.8218350 1.2038240
- 5 0.7134520 -1.7811720
- 6 0.2921230 0.5551810
- 7 0.1211450 0.8395040
- 8 0.0496310 -0.8663320
+1 69.07083 0.004295
+2 16.31631 0.045542
+3 5.115536 0.227155
+4 1.821835 1.203824
+5 0.713452 -1.781172
+6 0.292123 0.555181
+7 0.121145 0.839504
+8 0.049631 -0.866332
D 6
- 1 4.9400000 0.0049470
- 2 1.9800000 0.0211630
- 3 0.7900000 0.2284320
- 4 0.3200000 0.5540020
- 5 0.1300000 0.3358490
- 6 0.0500000 0.0315590
+1 4.94 0.004947
+2 1.98 0.021163
+3 0.79 0.228432
+4 0.32 0.554002
+5 0.13 0.335849
+6 0.05 0.031559
D 6
- 1 4.9400000 0.0012420
- 2 1.9800000 0.0295490
- 3 0.7900000 -0.8524410
- 4 0.3200000 -0.0562740
- 5 0.1300000 0.7923540
- 6 0.0500000 0.0523140
+1 4.94 0.001242
+2 1.98 0.029549
+3 0.79 -0.852441
+4 0.32 -0.056274
+5 0.13 0.792354
+6 0.05 0.052314
D 6
- 1 4.9400000 -0.0332890
- 2 1.9800000 0.4971840
- 3 0.7900000 0.7012450
- 4 0.3200000 -1.5635310
- 5 0.1300000 0.9384830
- 6 0.0500000 0.1343160
+1 4.94 -0.033289
+2 1.98 0.497184
+3 0.79 0.701245
+4 0.32 -1.563531
+5 0.13 0.938483
+6 0.05 0.134316
F 4
- 1 2.3700000 -0.0006330
- 2 0.9500000 0.2685220
- 3 0.3800000 0.6569880
- 4 0.1500000 0.2361740
+1 2.37 -0.000633
+2 0.95 0.268522
+3 0.38 0.656988
+4 0.15 0.236174
F 4
- 1 2.3700000 0.0234220
- 2 0.9500000 -0.9760110
- 3 0.3800000 0.3028120
- 4 0.1500000 0.5859530
+1 2.37 0.023422
+2 0.95 -0.976011
+3 0.38 0.302812
+4 0.15 0.585953
G 2
- 1 1.1400000 0.0226120
- 2 0.4600000 0.0618390
+1 1.14 0.022612
+2 0.46 0.061839
CARBON
S 13
- 1 50557.5000000 -0.0000550
- 2 7524.7860000 -0.0004340
- 3 1694.3280000 -0.0023160
- 4 472.8228000 -0.0098720
- 5 151.7108000 -0.0352170
- 6 53.9187500 -0.1041840
- 7 20.6593100 -0.2412550
- 8 8.3839760 -0.3839290
- 9 3.5770150 -0.3082190
- 10 1.5471180 -0.0685280
- 11 0.6130130 -0.0008300
- 12 0.2460680 -0.0007820
- 13 0.0990870 0.0000400
+1 50557.50 -0.000055
+2 7524.786 -0.000434
+3 1694.328 -0.002316
+4 472.8228 -0.009872
+5 151.7108 -0.035217
+6 53.91875 -0.104184
+7 20.65931 -0.241255
+8 8.383976 -0.383929
+9 3.577015 -0.308219
+10 1.547118 -0.068528
+11 0.613013 -0.000830
+12 0.246068 -0.000782
+13 0.099087 0.000040
S 13
- 1 50557.5000000 0.0000120
- 2 7524.7860000 0.0000930
- 3 1694.3280000 0.0004990
- 4 472.8228000 0.0021300
- 5 151.7108000 0.0077300
- 6 53.9187500 0.0235640
- 7 20.6593100 0.0595220
- 8 8.3839760 0.1143360
- 9 3.5770150 0.1522810
- 10 1.5471180 0.0151440
- 11 0.6130130 -0.3771710
- 12 0.2460680 -0.5446960
- 13 0.0990870 -0.2118860
+1 50557.50 0.000012
+2 7524.786 0.000093
+3 1694.328 0.000499
+4 472.8228 0.002130
+5 151.7108 0.007730
+6 53.91875 0.023564
+7 20.65931 0.059522
+8 8.383976 0.114336
+9 3.577015 0.152281
+10 1.547118 0.015144
+11 0.613013 -0.377171
+12 0.246068 -0.544696
+13 0.099087 -0.211886
S 13
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S 13
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S 13
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P 8
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P 8
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P 8
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P 8
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D 6
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D 6
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D 6
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F 4
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F 4
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G 2
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NITROGEN
S 13
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S 13
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S 13
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S 13
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S 13
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P 8
- 1 126.6666000 -0.0011590
- 2 29.8373900 -0.0090760
- 3 9.3940380 -0.0410620
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P 8
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- 3 9.3940380 -0.0544030
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P 8
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P 8
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D 6
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D 6
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D 6
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F 4
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F 4
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G 2
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OXYGEN
S 13
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- 3 3534.5450000 -0.0019200
- 4 987.3652000 -0.0082060
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S 13
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S 13
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S 13
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S 13
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P 8
- 1 200.0000000 -0.0008970
- 2 46.5333700 -0.0074020
- 3 14.6218100 -0.0350850
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P 8
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- 2 46.5333700 -0.0095360
- 3 14.6218100 -0.0461910
- 4 5.3130660 -0.1547550
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P 8
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- 3 14.6218100 0.0824950
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- 5 2.1025250 0.5872920
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P 8
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D 6
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D 6
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D 6
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F 4
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F 4
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G 2
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FLUORINE
S 13
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S 13
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S 13
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S 13
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S 13
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P 8
- 1 245.3303000 0.0009910
- 2 56.9190100 0.0083130
- 3 17.6045700 0.0408510
- 4 6.2749950 0.1356910
- 5 2.4470300 0.2810480
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P 8
- 1 245.3303000 -0.0013410
- 2 56.9190100 -0.0116380
- 3 17.6045700 -0.0560920
- 4 6.2749950 -0.2086300
- 5 2.4470300 -0.5326290
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P 8
- 1 245.3303000 0.0019510
- 2 56.9190100 0.0239850
- 3 17.6045700 0.0941780
- 4 6.2749950 0.5468770
- 5 2.4470300 0.3951900
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P 8
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- 3 17.6045700 -0.2146490
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D 6
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D 6
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D 6
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F 4
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F 4
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G 2
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- 2 1.4800000 0.4848000
+1 3.69 0.242250
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NEON
S 13
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- 3 5060.1540000 -0.0021930
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S 13
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S 13
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- 5 436.5126000 0.0109800
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S 13
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S 13
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P 8
- 1 234.9450000 0.0015830
- 2 55.0773900 0.0125760
- 3 17.3895500 0.0569980
- 4 6.3895370 0.1681760
- 5 2.5420820 0.3072180
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P 8
- 1 234.9450000 0.0022120
- 2 55.0773900 0.0185740
- 3 17.3895500 0.0814830
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P 8
- 1 234.9450000 0.0034260
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P 8
- 1 234.9450000 0.0077930
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D 6
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D 6
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D 6
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- 4 1.2600000 -1.1330200
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ALUMINUM
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P 13
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P 13
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P 13
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D 6
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D 6
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F 4
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G 2
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PHOSPHORUS
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-S 18
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-S 18
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P 13
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P 13
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- 5 36.3338600 0.0174070
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P 13
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P 13
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P 13
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D 6
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D 6
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D 6
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F 4
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- 3 0.3500000 -0.6957360
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+1 2.21 0.022867
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F 4
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+1 2.21 -0.115282
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G 2
- 1 1.0600000 -0.0847370
- 2 0.4200000 -0.2321400
+1 1.06 -0.084737
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TITANIUM
S 20
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S 20
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S 19
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S 19
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-S 20
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-S 20
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S 1
- 1 0.0243568 1.0000000
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P 15
- 1 7999.8045000 0.0000880
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P 15
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P 15
- 1 7999.8045000 0.0000090
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P 15
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+$END
\ No newline at end of file
diff --git a/data/basis/ano_bauschlicher b/data/basis/ano_bauschlicher
deleted file mode 100644
index 44afda69..00000000
--- a/data/basis/ano_bauschlicher
+++ /dev/null
@@ -1,2487 +0,0 @@
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-D 9
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-F 6
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-G 4
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-G 4
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-TITANIUM
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-S 1
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-P 15
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-P 15
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-F 6
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-G 4
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-VANADIUM
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-S 19
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-S 19
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-S 18
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- 2 84.1938280 -0.0085230
- 3 32.1739780 -0.0390390
- 4 13.6320680 -0.1183100
- 5 6.13197020 -0.2395380
- 6 2.78015440 -0.3231120
- 7 1.22660420 -0.3149140
- 8 0.514703500 -0.2355150
- 9 0.195953500 -0.1036160
- 10 0.078000000 -0.0096940
-D 10
- 1 281.0982000 0.0012450
- 2 84.1938280 0.0107400
- 3 32.1739780 0.0497900
- 4 13.6320680 0.1556990
- 5 6.13197020 0.3129480
- 6 2.78015440 0.2775900
- 7 1.22660420 -0.1042850
- 8 0.514703500 -0.4769210
- 9 0.195953500 -0.3714020
- 10 0.078000000 -0.0532110
-D 10
- 1 281.0982000 -0.0015310
- 2 84.1938280 -0.0134820
- 3 32.1739780 -0.0623130
- 4 13.6320680 -0.2095320
- 5 6.13197020 -0.3979870
- 6 2.78015440 0.0303520
- 7 1.22660420 0.7222440
- 8 0.514703500 0.0722930
- 9 0.195953500 -0.6559730
- 10 0.078000000 -0.1565770
-D 10
- 1 281.0982000 0.0020900
- 2 84.1938280 0.0205180
- 3 32.1739780 0.0879360
- 4 13.6320680 0.3632530
- 5 6.13197020 0.4545780
- 6 2.78015440 -1.0092230
- 7 1.22660420 -0.0896930
- 8 0.514703500 1.0362280
- 9 0.195953500 -0.5834490
- 10 0.078000000 -0.2678620
-F 6
- 1 24.7050000 -0.0140560
- 2 9.88210000 -0.0871630
- 3 3.95280000 -0.3251660
- 4 1.58110000 -0.4788290
- 5 0.632500000 -0.3161410
- 6 0.253000000 -0.1022740
-F 6
- 1 24.7050000 -0.0256720
- 2 9.88210000 -0.2065530
- 3 3.95280000 -0.5463360
- 4 1.58110000 -0.0499940
- 5 0.632500000 0.5462180
- 6 0.253000000 0.3308230
-F 6
- 1 24.7050000 -0.0333060
- 2 9.88210000 -0.4274890
- 3 3.95280000 -0.4102330
- 4 1.58110000 0.8725360
- 5 0.632500000 -0.0710200
- 6 0.253000000 -0.6568550
-G 4
- 1 11.8585000 -0.0083950
- 2 4.7434000 -0.0872560
- 3 1.8974000 -0.1617680
- 4 0.7589000 -0.1032330
-G 4
- 1 11.8585000 -0.0588450
- 2 4.7434000 -0.1898350
- 3 1.8974000 0.0005770
- 4 0.7589000 0.2036260
-
-
diff --git a/data/basis/apr-cc-pv_q+d_z b/data/basis/apr-cc-pv_q+d_z
index 3c6b47e2..e6186be8 100644
--- a/data/basis/apr-cc-pv_q+d_z
+++ b/data/basis/apr-cc-pv_q+d_z
@@ -1,1227 +1,1240 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: apr-cc-pV(Q+d)Z
+! Description: apr-cc-pV(Q+d)Z basis of Papajak/Truhlar
+! Role: orbital
+! Version: 0 (Data from the Original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
S 3
- 1 82.6400000 0.0020060
- 2 12.4100000 0.0153430
- 3 2.8240000 0.0755790
+1 82.6400000 0.0020060
+2 12.4100000 0.0153430
+3 2.8240000 0.0755790
S 1
- 1 0.7977000 1.0000000
+1 0.7977000 1.0000000
S 1
- 1 0.2581000 1.0000000
+1 0.2581000 1.0000000
S 1
- 1 0.0898900 1.0000000
+1 0.0898900 1.0000000
P 1
- 1 2.2920000 1.0000000
+1 2.2920000 1.0000000
P 1
- 1 0.8380000 1.0000000
+1 0.8380000 1.0000000
P 1
- 1 0.2920000 1.0000000
+1 0.2920000 1.0000000
D 1
- 1 2.0620000 1.0000000
+1 2.0620000 1.0000000
D 1
- 1 0.6620000 1.0000000
+1 0.6620000 1.0000000
F 1
- 1 1.3970000 1.0000000
+1 1.3970000 1.0000000
HELIUM
S 4
- 1 528.5000000 0.0009400
- 2 79.3100000 0.0072140
- 3 18.0500000 0.0359750
- 4 5.0850000 0.1277820
+1 528.5000000 0.0009400
+2 79.3100000 0.0072140
+3 18.0500000 0.0359750
+4 5.0850000 0.1277820
S 1
- 1 1.6090000 1.0000000
+1 1.6090000 1.0000000
S 1
- 1 0.5363000 1.0000000
+1 0.5363000 1.0000000
S 1
- 1 0.1833000 1.0000000
+1 0.1833000 1.0000000
P 1
- 1 5.9940000 1.0000000
+1 5.9940000 1.0000000
P 1
- 1 1.7450000 1.0000000
+1 1.7450000 1.0000000
P 1
- 1 0.5600000 1.0000000
+1 0.5600000 1.0000000
D 1
- 1 4.2990000 1.0000000
+1 4.2990000 1.0000000
D 1
- 1 1.2230000 1.0000000
+1 1.2230000 1.0000000
F 1
- 1 2.6800000 1.0000000
+1 2.6800000 1.0000000
LITHIUM
S 9
- 1 6601.0000000 0.0001170
- 2 989.7000000 0.0009110
- 3 225.7000000 0.0047280
- 4 64.2900000 0.0191970
- 5 21.1800000 0.0630470
- 6 7.7240000 0.1632080
- 7 3.0030000 0.3148270
- 8 1.2120000 0.3939360
- 9 0.4930000 0.1969180
+1 6601.0000000 0.0001170
+2 989.7000000 0.0009110
+3 225.7000000 0.0047280
+4 64.2900000 0.0191970
+5 21.1800000 0.0630470
+6 7.7240000 0.1632080
+7 3.0030000 0.3148270
+8 1.2120000 0.3939360
+9 0.4930000 0.1969180
S 9
- 1 6601.0000000 -0.0000180
- 2 989.7000000 -0.0001420
- 3 225.7000000 -0.0007410
- 4 64.2900000 -0.0030200
- 5 21.1800000 -0.0101230
- 6 7.7240000 -0.0270940
- 7 3.0030000 -0.0573590
- 8 1.2120000 -0.0938950
- 9 0.4930000 -0.1210910
+1 6601.0000000 -0.0000180
+2 989.7000000 -0.0001420
+3 225.7000000 -0.0007410
+4 64.2900000 -0.0030200
+5 21.1800000 -0.0101230
+6 7.7240000 -0.0270940
+7 3.0030000 -0.0573590
+8 1.2120000 -0.0938950
+9 0.4930000 -0.1210910
S 1
- 1 0.0951500 1.0000000
+1 0.0951500 1.0000000
S 1
- 1 0.0479100 1.0000000
+1 0.0479100 1.0000000
S 1
- 1 0.0222000 1.0000000
+1 0.0222000 1.0000000
S 1
- 1 0.0063600 1.0000000
+1 0.0063600 1.0000000
P 3
- 1 6.2500000 0.0033880
- 2 1.3700000 0.0193160
- 3 0.3672000 0.0791040
+1 6.2500000 0.0033880
+2 1.3700000 0.0193160
+3 0.3672000 0.0791040
P 1
- 1 0.1192000 1.0000000
+1 0.1192000 1.0000000
P 1
- 1 0.0447400 1.0000000
+1 0.0447400 1.0000000
P 1
- 1 0.0179500 1.0000000
+1 0.0179500 1.0000000
P 1
- 1 0.0075600 1.0000000
+1 0.0075600 1.0000000
D 1
- 1 0.3440000 1.0000000
+1 0.3440000 1.0000000
D 1
- 1 0.1530000 1.0000000
+1 0.1530000 1.0000000
D 1
- 1 0.0680000 1.0000000
+1 0.0680000 1.0000000
F 1
- 1 0.2460000 1.0000000
+1 0.2460000 1.0000000
F 1
- 1 0.1292000 1.0000000
+1 0.1292000 1.0000000
G 1
- 1 0.2380000 1.0000000
+1 0.2380000 1.0000000
BERYLLIUM
S 9
- 1 14630.0000000 0.0000920
- 2 2191.0000000 0.0007130
- 3 498.2000000 0.0037350
- 4 140.9000000 0.0154680
- 5 45.8600000 0.0528740
- 6 16.4700000 0.1456940
- 7 6.3190000 0.3026810
- 8 2.5350000 0.4049360
- 9 1.0350000 0.2223870
+1 14630.0000000 0.0000920
+2 2191.0000000 0.0007130
+3 498.2000000 0.0037350
+4 140.9000000 0.0154680
+5 45.8600000 0.0528740
+6 16.4700000 0.1456940
+7 6.3190000 0.3026810
+8 2.5350000 0.4049360
+9 1.0350000 0.2223870
S 9
- 1 14630.0000000 -0.0000170
- 2 2191.0000000 -0.0001300
- 3 498.2000000 -0.0006790
- 4 140.9000000 -0.0028570
- 5 45.8600000 -0.0098130
- 6 16.4700000 -0.0286090
- 7 6.3190000 -0.0637600
- 8 2.5350000 -0.1172310
- 9 1.0350000 -0.1212020
+1 14630.0000000 -0.0000170
+2 2191.0000000 -0.0001300
+3 498.2000000 -0.0006790
+4 140.9000000 -0.0028570
+5 45.8600000 -0.0098130
+6 16.4700000 -0.0286090
+7 6.3190000 -0.0637600
+8 2.5350000 -0.1172310
+9 1.0350000 -0.1212020
S 1
- 1 0.2528000 1.0000000
+1 0.2528000 1.0000000
S 1
- 1 0.1052000 1.0000000
+1 0.1052000 1.0000000
S 1
- 1 0.0426100 1.0000000
+1 0.0426100 1.0000000
S 1
- 1 0.0143900 1.0000000
+1 0.0143900 1.0000000
P 3
- 1 14.0300000 0.0040990
- 2 3.1680000 0.0256260
- 3 0.9024000 0.1037680
+1 14.0300000 0.0040990
+2 3.1680000 0.0256260
+3 0.9024000 0.1037680
P 1
- 1 0.3036000 1.0000000
+1 0.3036000 1.0000000
P 1
- 1 0.1130000 1.0000000
+1 0.1130000 1.0000000
P 1
- 1 0.0428600 1.0000000
+1 0.0428600 1.0000000
P 1
- 1 0.0065000 1.0000000
+1 0.0065000 1.0000000
D 1
- 1 1.0720000 1.0000000
+1 1.0720000 1.0000000
D 1
- 1 0.4410000 1.0000000
+1 0.4410000 1.0000000
D 1
- 1 0.1811000 1.0000000
+1 0.1811000 1.0000000
F 1
- 1 0.4810000 1.0000000
+1 0.4810000 1.0000000
F 1
- 1 0.2550000 1.0000000
+1 0.2550000 1.0000000
G 1
- 1 0.4150000 1.0000000
+1 0.4150000 1.0000000
BORON
S 9
- 1 23870.0000000 0.0000880
- 2 3575.0000000 0.0006870
- 3 812.8000000 0.0036000
- 4 229.7000000 0.0149490
- 5 74.6900000 0.0514350
- 6 26.8100000 0.1433020
- 7 10.3200000 0.3009350
- 8 4.1780000 0.4035260
- 9 1.7270000 0.2253400
+1 23870.0000000 0.0000880
+2 3575.0000000 0.0006870
+3 812.8000000 0.0036000
+4 229.7000000 0.0149490
+5 74.6900000 0.0514350
+6 26.8100000 0.1433020
+7 10.3200000 0.3009350
+8 4.1780000 0.4035260
+9 1.7270000 0.2253400
S 9
- 1 23870.0000000 -0.0000180
- 2 3575.0000000 -0.0001390
- 3 812.8000000 -0.0007250
- 4 229.7000000 -0.0030630
- 5 74.6900000 -0.0105810
- 6 26.8100000 -0.0313650
- 7 10.3200000 -0.0710120
- 8 4.1780000 -0.1321030
- 9 1.7270000 -0.1230720
+1 23870.0000000 -0.0000180
+2 3575.0000000 -0.0001390
+3 812.8000000 -0.0007250
+4 229.7000000 -0.0030630
+5 74.6900000 -0.0105810
+6 26.8100000 -0.0313650
+7 10.3200000 -0.0710120
+8 4.1780000 -0.1321030
+9 1.7270000 -0.1230720
S 1
- 1 0.4704000 1.0000000
+1 0.4704000 1.0000000
S 1
- 1 0.1896000 1.0000000
+1 0.1896000 1.0000000
S 1
- 1 0.0739400 1.0000000
+1 0.0739400 1.0000000
S 1
- 1 0.0272100 1.0000000
+1 0.0272100 1.0000000
P 3
- 1 22.2600000 0.0050950
- 2 5.0580000 0.0332060
- 3 1.4870000 0.1323140
+1 22.2600000 0.0050950
+2 5.0580000 0.0332060
+3 1.4870000 0.1323140
P 1
- 1 0.5071000 1.0000000
+1 0.5071000 1.0000000
P 1
- 1 0.1812000 1.0000000
+1 0.1812000 1.0000000
P 1
- 1 0.0646300 1.0000000
+1 0.0646300 1.0000000
P 1
- 1 0.0187800 1.0000000
+1 0.0187800 1.0000000
D 1
- 1 1.1100000 1.0000000
+1 1.1100000 1.0000000
D 1
- 1 0.4020000 1.0000000
+1 0.4020000 1.0000000
D 1
- 1 0.1450000 1.0000000
+1 0.1450000 1.0000000
F 1
- 1 0.8820000 1.0000000
+1 0.8820000 1.0000000
F 1
- 1 0.3110000 1.0000000
+1 0.3110000 1.0000000
G 1
- 1 0.6730000 1.0000000
+1 0.6730000 1.0000000
CARBON
S 9
- 1 33980.0000000 0.0000910
- 2 5089.0000000 0.0007040
- 3 1157.0000000 0.0036930
- 4 326.6000000 0.0153600
- 5 106.1000000 0.0529290
- 6 38.1100000 0.1470430
- 7 14.7500000 0.3056310
- 8 6.0350000 0.3993450
- 9 2.5300000 0.2170510
+1 33980.0000000 0.0000910
+2 5089.0000000 0.0007040
+3 1157.0000000 0.0036930
+4 326.6000000 0.0153600
+5 106.1000000 0.0529290
+6 38.1100000 0.1470430
+7 14.7500000 0.3056310
+8 6.0350000 0.3993450
+9 2.5300000 0.2170510
S 9
- 1 33980.0000000 -0.0000190
- 2 5089.0000000 -0.0001510
- 3 1157.0000000 -0.0007850
- 4 326.6000000 -0.0033240
- 5 106.1000000 -0.0115120
- 6 38.1100000 -0.0341600
- 7 14.7500000 -0.0771730
- 8 6.0350000 -0.1414930
- 9 2.5300000 -0.1180190
+1 33980.0000000 -0.0000190
+2 5089.0000000 -0.0001510
+3 1157.0000000 -0.0007850
+4 326.6000000 -0.0033240
+5 106.1000000 -0.0115120
+6 38.1100000 -0.0341600
+7 14.7500000 -0.0771730
+8 6.0350000 -0.1414930
+9 2.5300000 -0.1180190
S 1
- 1 0.7355000 1.0000000
+1 0.7355000 1.0000000
S 1
- 1 0.2905000 1.0000000
+1 0.2905000 1.0000000
S 1
- 1 0.1111000 1.0000000
+1 0.1111000 1.0000000
S 1
- 1 0.0414500 1.0000000
+1 0.0414500 1.0000000
P 3
- 1 34.5100000 0.0053780
- 2 7.9150000 0.0361320
- 3 2.3680000 0.1424930
+1 34.5100000 0.0053780
+2 7.9150000 0.0361320
+3 2.3680000 0.1424930
P 1
- 1 0.8132000 1.0000000
+1 0.8132000 1.0000000
P 1
- 1 0.2890000 1.0000000
+1 0.2890000 1.0000000
P 1
- 1 0.1007000 1.0000000
+1 0.1007000 1.0000000
P 1
- 1 0.0321800 1.0000000
+1 0.0321800 1.0000000
D 1
- 1 1.8480000 1.0000000
+1 1.8480000 1.0000000
D 1
- 1 0.6490000 1.0000000
+1 0.6490000 1.0000000
D 1
- 1 0.2280000 1.0000000
+1 0.2280000 1.0000000
F 1
- 1 1.4190000 1.0000000
+1 1.4190000 1.0000000
F 1
- 1 0.4850000 1.0000000
+1 0.4850000 1.0000000
G 1
- 1 1.0110000 1.0000000
+1 1.0110000 1.0000000
NITROGEN
S 9
- 1 45840.0000000 0.0000920
- 2 6868.0000000 0.0007170
- 3 1563.0000000 0.0037490
- 4 442.4000000 0.0155320
- 5 144.3000000 0.0531460
- 6 52.1800000 0.1467870
- 7 20.3400000 0.3046630
- 8 8.3810000 0.3976840
- 9 3.5290000 0.2176410
+1 45840.0000000 0.0000920
+2 6868.0000000 0.0007170
+3 1563.0000000 0.0037490
+4 442.4000000 0.0155320
+5 144.3000000 0.0531460
+6 52.1800000 0.1467870
+7 20.3400000 0.3046630
+8 8.3810000 0.3976840
+9 3.5290000 0.2176410
S 9
- 1 45840.0000000 -0.0000200
- 2 6868.0000000 -0.0001590
- 3 1563.0000000 -0.0008240
- 4 442.4000000 -0.0034780
- 5 144.3000000 -0.0119660
- 6 52.1800000 -0.0353880
- 7 20.3400000 -0.0800770
- 8 8.3810000 -0.1467220
- 9 3.5290000 -0.1163600
+1 45840.0000000 -0.0000200
+2 6868.0000000 -0.0001590
+3 1563.0000000 -0.0008240
+4 442.4000000 -0.0034780
+5 144.3000000 -0.0119660
+6 52.1800000 -0.0353880
+7 20.3400000 -0.0800770
+8 8.3810000 -0.1467220
+9 3.5290000 -0.1163600
S 1
- 1 1.0540000 1.0000000
+1 1.0540000 1.0000000
S 1
- 1 0.4118000 1.0000000
+1 0.4118000 1.0000000
S 1
- 1 0.1552000 1.0000000
+1 0.1552000 1.0000000
S 1
- 1 0.0546400 1.0000000
+1 0.0546400 1.0000000
P 3
- 1 49.3300000 0.0055330
- 2 11.3700000 0.0379620
- 3 3.4350000 0.1490280
+1 49.3300000 0.0055330
+2 11.3700000 0.0379620
+3 3.4350000 0.1490280
P 1
- 1 1.1820000 1.0000000
+1 1.1820000 1.0000000
P 1
- 1 0.4173000 1.0000000
+1 0.4173000 1.0000000
P 1
- 1 0.1428000 1.0000000
+1 0.1428000 1.0000000
P 1
- 1 0.0440200 1.0000000
+1 0.0440200 1.0000000
D 1
- 1 2.8370000 1.0000000
+1 2.8370000 1.0000000
D 1
- 1 0.9680000 1.0000000
+1 0.9680000 1.0000000
D 1
- 1 0.3350000 1.0000000
+1 0.3350000 1.0000000
F 1
- 1 2.0270000 1.0000000
+1 2.0270000 1.0000000
F 1
- 1 0.6850000 1.0000000
+1 0.6850000 1.0000000
G 1
- 1 1.4270000 1.0000000
+1 1.4270000 1.0000000
OXYGEN
S 9
- 1 61420.0000000 0.0000900
- 2 9199.0000000 0.0006980
- 3 2091.0000000 0.0036640
- 4 590.9000000 0.0152180
- 5 192.3000000 0.0524230
- 6 69.3200000 0.1459210
- 7 26.9700000 0.3052580
- 8 11.1000000 0.3985080
- 9 4.6820000 0.2169800
+1 61420.0000000 0.0000900
+2 9199.0000000 0.0006980
+3 2091.0000000 0.0036640
+4 590.9000000 0.0152180
+5 192.3000000 0.0524230
+6 69.3200000 0.1459210
+7 26.9700000 0.3052580
+8 11.1000000 0.3985080
+9 4.6820000 0.2169800
S 9
- 1 61420.0000000 -0.0000200
- 2 9199.0000000 -0.0001590
- 3 2091.0000000 -0.0008290
- 4 590.9000000 -0.0035080
- 5 192.3000000 -0.0121560
- 6 69.3200000 -0.0362610
- 7 26.9700000 -0.0829920
- 8 11.1000000 -0.1520900
- 9 4.6820000 -0.1153310
+1 61420.0000000 -0.0000200
+2 9199.0000000 -0.0001590
+3 2091.0000000 -0.0008290
+4 590.9000000 -0.0035080
+5 192.3000000 -0.0121560
+6 69.3200000 -0.0362610
+7 26.9700000 -0.0829920
+8 11.1000000 -0.1520900
+9 4.6820000 -0.1153310
S 1
- 1 1.4280000 1.0000000
+1 1.4280000 1.0000000
S 1
- 1 0.5547000 1.0000000
+1 0.5547000 1.0000000
S 1
- 1 0.2067000 1.0000000
+1 0.2067000 1.0000000
S 1
- 1 0.0695900 1.0000000
+1 0.0695900 1.0000000
P 3
- 1 63.4200000 0.0060440
- 2 14.6600000 0.0417990
- 3 4.4590000 0.1611430
+1 63.4200000 0.0060440
+2 14.6600000 0.0417990
+3 4.4590000 0.1611430
P 1
- 1 1.5310000 1.0000000
+1 1.5310000 1.0000000
P 1
- 1 0.5302000 1.0000000
+1 0.5302000 1.0000000
P 1
- 1 0.1750000 1.0000000
+1 0.1750000 1.0000000
P 1
- 1 0.0534800 1.0000000
+1 0.0534800 1.0000000
D 1
- 1 3.7750000 1.0000000
+1 3.7750000 1.0000000
D 1
- 1 1.3000000 1.0000000
+1 1.3000000 1.0000000
D 1
- 1 0.4440000 1.0000000
+1 0.4440000 1.0000000
F 1
- 1 2.6660000 1.0000000
+1 2.6660000 1.0000000
F 1
- 1 0.8590000 1.0000000
+1 0.8590000 1.0000000
G 1
- 1 1.8460000 1.0000000
+1 1.8460000 1.0000000
FLUORINE
S 9
- 1 74530.0000000 0.0000950
- 2 11170.0000000 0.0007380
- 3 2543.0000000 0.0038580
- 4 721.0000000 0.0159260
- 5 235.9000000 0.0542890
- 6 85.6000000 0.1495130
- 7 33.5500000 0.3082520
- 8 13.9300000 0.3948530
- 9 5.9150000 0.2110310
+1 74530.0000000 0.0000950
+2 11170.0000000 0.0007380
+3 2543.0000000 0.0038580
+4 721.0000000 0.0159260
+5 235.9000000 0.0542890
+6 85.6000000 0.1495130
+7 33.5500000 0.3082520
+8 13.9300000 0.3948530
+9 5.9150000 0.2110310
S 9
- 1 74530.0000000 -0.0000220
- 2 11170.0000000 -0.0001720
- 3 2543.0000000 -0.0008910
- 4 721.0000000 -0.0037480
- 5 235.9000000 -0.0128620
- 6 85.6000000 -0.0380610
- 7 33.5500000 -0.0862390
- 8 13.9300000 -0.1558650
- 9 5.9150000 -0.1109140
+1 74530.0000000 -0.0000220
+2 11170.0000000 -0.0001720
+3 2543.0000000 -0.0008910
+4 721.0000000 -0.0037480
+5 235.9000000 -0.0128620
+6 85.6000000 -0.0380610
+7 33.5500000 -0.0862390
+8 13.9300000 -0.1558650
+9 5.9150000 -0.1109140
S 1
- 1 1.8430000 1.0000000
+1 1.8430000 1.0000000
S 1
- 1 0.7124000 1.0000000
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S 1
- 1 0.2637000 1.0000000
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S 1
- 1 0.0859400 1.0000000
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P 3
- 1 80.3900000 0.0063470
- 2 18.6300000 0.0442040
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P 1
- 1 1.9530000 1.0000000
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P 1
- 1 0.6702000 1.0000000
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P 1
- 1 0.2166000 1.0000000
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P 1
- 1 0.0656800 1.0000000
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D 1
- 1 5.0140000 1.0000000
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D 1
- 1 1.7250000 1.0000000
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D 1
- 1 0.5860000 1.0000000
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F 1
- 1 3.5620000 1.0000000
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F 1
- 1 1.1480000 1.0000000
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G 1
- 1 2.3760000 1.0000000
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NEON
S 9
- 1 99920.0000000 0.0000860
- 2 14960.0000000 0.0006690
- 3 3399.0000000 0.0035180
- 4 958.9000000 0.0146670
- 5 311.2000000 0.0509620
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- 7 43.3200000 0.3045620
- 8 17.8000000 0.4001050
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S 9
- 1 99920.0000000 -0.0000200
- 2 14960.0000000 -0.0001580
- 3 3399.0000000 -0.0008240
- 4 958.9000000 -0.0035000
- 5 311.2000000 -0.0122330
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- 8 17.8000000 -0.1583810
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S 1
- 1 2.3370000 1.0000000
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S 1
- 1 0.9001000 1.0000000
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S 1
- 1 0.3301000 1.0000000
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S 1
- 1 0.1054000 1.0000000
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P 3
- 1 99.6800000 0.0065660
- 2 23.1500000 0.0459790
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P 1
- 1 2.4410000 1.0000000
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P 1
- 1 0.8339000 1.0000000
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P 1
- 1 0.2662000 1.0000000
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P 1
- 1 0.0817800 1.0000000
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D 1
- 1 6.4710000 1.0000000
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D 1
- 1 2.2130000 1.0000000
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D 1
- 1 0.7470000 1.0000000
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F 1
- 1 4.6570000 1.0000000
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F 1
- 1 1.5240000 1.0000000
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G 1
- 1 2.9830000 1.0000000
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SODIUM
S 16
- 1 1224000.0000000 0.478894E-05
- 2 183200.0000000 0.372395E-04
- 3 41700.0000000 0.195831E-03
- 4 11810.0000000 0.826698E-03
- 5 3853.0000000 0.300251E-02
- 6 1391.0000000 0.970310E-02
- 7 542.5000000 0.282337E-01
- 8 224.9000000 0.732058E-01
- 9 97.9300000 0.162897E+00
- 10 44.3100000 0.288708E+00
- 11 20.6500000 0.346829E+00
- 12 9.7290000 0.206865E+00
- 13 4.2280000 0.328009E-01
- 14 1.9690000 -0.647736E-03
- 15 0.8890000 0.145878E-02
- 16 0.3964000 -0.178346E-03
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S 16
- 1 1224000.0000000 -0.116958E-05
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- 3 41700.0000000 -0.478499E-04
- 4 11810.0000000 -0.201962E-03
- 5 3853.0000000 -0.735837E-03
- 6 1391.0000000 -0.238746E-02
- 7 542.5000000 -0.704969E-02
- 8 224.9000000 -0.187856E-01
- 9 97.9300000 -0.446153E-01
- 10 44.3100000 -0.897741E-01
- 11 20.6500000 -0.142940E+00
- 12 9.7290000 -0.124315E+00
- 13 4.2280000 0.999648E-01
- 14 1.9690000 0.417080E+00
- 15 0.8890000 0.475123E+00
- 16 0.3964000 0.163268E+00
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+12 9.7290000 -0.124315E+00
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S 16
- 1 1224000.0000000 0.175871E-06
- 2 183200.0000000 0.136594E-05
- 3 41700.0000000 0.719795E-05
- 4 11810.0000000 0.303349E-04
- 5 3853.0000000 0.110752E-03
- 6 1391.0000000 0.358596E-03
- 7 542.5000000 0.106272E-02
- 8 224.9000000 0.282687E-02
- 9 97.9300000 0.676742E-02
- 10 44.3100000 0.136480E-01
- 11 20.6500000 0.222814E-01
- 12 9.7290000 0.196011E-01
- 13 4.2280000 -0.167708E-01
- 14 1.9690000 -0.773734E-01
- 15 0.8890000 -0.113501E+00
- 16 0.3964000 -0.139130E+00
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S 1
- 1 0.0699300 1.0000000
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S 1
- 1 0.0328900 1.0000000
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S 1
- 1 0.0161200 1.0000000
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S 1
- 1 0.0050300 1.0000000
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P 9
- 1 413.4000000 0.908196E-03
- 2 97.9800000 0.741773E-02
- 3 31.3700000 0.357464E-01
- 4 11.6200000 0.118520E+00
- 5 4.6710000 0.261403E+00
- 6 1.9180000 0.378395E+00
- 7 0.7775000 0.334632E+00
- 8 0.3013000 0.126844E+00
- 9 0.2275000 -0.147117E-01
+1 413.4000000 0.908196E-03
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+3 31.3700000 0.357464E-01
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+6 1.9180000 0.378395E+00
+7 0.7775000 0.334632E+00
+8 0.3013000 0.126844E+00
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P 9
- 1 413.4000000 -0.901741E-04
- 2 97.9800000 -0.739342E-03
- 3 31.3700000 -0.357309E-02
- 4 11.6200000 -0.120142E-01
- 5 4.6710000 -0.267178E-01
- 6 1.9180000 -0.392753E-01
- 7 0.7775000 -0.376083E-01
- 8 0.3013000 -0.433228E-01
- 9 0.2275000 0.518003E-01
+1 413.4000000 -0.901741E-04
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P 1
- 1 0.0752700 1.0000000
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P 1
- 1 0.0312600 1.0000000
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P 1
- 1 0.0134200 1.0000000
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P 1
- 1 0.0077200 1.0000000
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D 1
- 1 0.1538000 1.0000000
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D 1
- 1 0.0865000 1.0000000
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D 1
- 1 0.0487000 1.0000000
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F 1
- 1 0.1912000 1.0000000
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F 1
- 1 0.1036000 1.0000000
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G 1
- 1 0.1722000 1.0000000
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MAGNESIUM
S 13
- 1 327600.0000000 0.309608E-04
- 2 49050.0000000 0.240954E-03
- 3 11150.0000000 0.126660E-02
- 4 3152.0000000 0.533359E-02
- 5 1025.0000000 0.190770E-01
- 6 368.8000000 0.588058E-01
- 7 143.2000000 0.151454E+00
- 8 58.9600000 0.300716E+00
- 9 25.4000000 0.381149E+00
- 10 11.1500000 0.213584E+00
- 11 4.0040000 0.231210E-01
- 12 1.7010000 -0.230757E-02
- 13 0.7060000 0.128900E-02
+1 327600.0000000 0.309608E-04
+2 49050.0000000 0.240954E-03
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+4 3152.0000000 0.533359E-02
+5 1025.0000000 0.190770E-01
+6 368.8000000 0.588058E-01
+7 143.2000000 0.151454E+00
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+9 25.4000000 0.381149E+00
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+13 0.7060000 0.128900E-02
S 13
- 1 327600.0000000 -0.783173E-05
- 2 49050.0000000 -0.607935E-04
- 3 11150.0000000 -0.321197E-03
- 4 3152.0000000 -0.134955E-02
- 5 1025.0000000 -0.490570E-02
- 6 368.8000000 -0.153561E-01
- 7 143.2000000 -0.423409E-01
- 8 58.9600000 -0.940603E-01
- 9 25.4000000 -0.163425E+00
- 10 11.1500000 -0.124754E+00
- 11 4.0040000 0.235623E+00
- 12 1.7010000 0.577563E+00
- 13 0.7060000 0.335232E+00
+1 327600.0000000 -0.783173E-05
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S 13
- 1 327600.0000000 0.150908E-05
- 2 49050.0000000 0.117134E-04
- 3 11150.0000000 0.618980E-04
- 4 3152.0000000 0.260088E-03
- 5 1025.0000000 0.946218E-03
- 6 368.8000000 0.296595E-02
- 7 143.2000000 0.821245E-02
- 8 58.9600000 0.183977E-01
- 9 25.4000000 0.326657E-01
- 10 11.1500000 0.257315E-01
- 11 4.0040000 -0.535351E-01
- 12 1.7010000 -0.156895E+00
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S 1
- 1 0.1410000 1.0000000
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S 1
- 1 0.0680800 1.0000000
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S 1
- 1 0.0306300 1.0000000
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S 1
- 1 0.0123900 1.0000000
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P 9
- 1 539.6000000 0.833969E-03
- 2 127.9000000 0.689215E-02
- 3 41.0200000 0.337874E-01
- 4 15.2500000 0.114401E+00
- 5 6.1660000 0.259514E+00
- 6 2.5610000 0.385095E+00
- 7 1.0600000 0.335373E+00
- 8 0.4176000 0.110641E+00
- 9 0.2690000 -0.121315E-01
+1 539.6000000 0.833969E-03
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P 9
- 1 539.6000000 -0.132076E-03
- 2 127.9000000 -0.109538E-02
- 3 41.0200000 -0.539495E-02
- 4 15.2500000 -0.185572E-01
- 5 6.1660000 -0.427375E-01
- 6 2.5610000 -0.647684E-01
- 7 1.0600000 -0.627818E-01
- 8 0.4176000 -0.244912E-01
- 9 0.2690000 0.104761E+00
+1 539.6000000 -0.132076E-03
+2 127.9000000 -0.109538E-02
+3 41.0200000 -0.539495E-02
+4 15.2500000 -0.185572E-01
+5 6.1660000 -0.427375E-01
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P 1
- 1 0.1223000 1.0000000
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P 1
- 1 0.0547600 1.0000000
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P 1
- 1 0.0238800 1.0000000
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P 1
- 1 0.0070600 1.0000000
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D 1
- 1 0.1060000 1.0000000
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D 1
- 1 0.1944000 1.0000000
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D 1
- 1 0.3570000 1.0000000
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F 1
- 1 0.1810000 1.0000000
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F 1
- 1 0.3590000 1.0000000
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G 1
- 1 0.3070000 1.0000000
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ALUMINUM
S 13
- 1 419600.0000000 0.278219E-04
- 2 62830.0000000 0.216330E-03
- 3 14290.0000000 0.113754E-02
- 4 4038.0000000 0.479635E-02
- 5 1312.0000000 0.172389E-01
- 6 470.5000000 0.538066E-01
- 7 181.8000000 0.141326E+00
- 8 74.4600000 0.289268E+00
- 9 31.9000000 0.384825E+00
- 10 13.9600000 0.232852E+00
- 11 5.1800000 0.293330E-01
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S 13
- 1 419600.0000000 -0.723754E-05
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- 3 14290.0000000 -0.296528E-03
- 4 4038.0000000 -0.124913E-02
- 5 1312.0000000 -0.455101E-02
- 6 470.5000000 -0.144393E-01
- 7 181.8000000 -0.403464E-01
- 8 74.4600000 -0.922618E-01
- 9 31.9000000 -0.164510E+00
- 10 13.9600000 -0.141296E+00
- 11 5.1800000 0.195365E+00
- 12 2.2650000 0.572475E+00
- 13 0.9664000 0.374041E+00
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S 13
- 1 419600.0000000 0.167150E-05
- 2 62830.0000000 0.129641E-04
- 3 14290.0000000 0.685101E-04
- 4 4038.0000000 0.288274E-03
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- 6 470.5000000 0.333878E-02
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- 8 74.4600000 0.216047E-01
- 9 31.9000000 0.395873E-01
- 10 13.9600000 0.349180E-01
- 11 5.1800000 -0.528415E-01
- 12 2.2650000 -0.191878E+00
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S 1
- 1 0.2447000 1.0000000
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S 1
- 1 0.1184000 1.0000000
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S 1
- 1 0.0502100 1.0000000
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S 1
- 1 0.0183000 1.0000000
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P 8
- 1 891.3000000 0.491755E-03
- 2 211.3000000 0.415843E-02
- 3 68.2800000 0.212538E-01
- 4 25.7000000 0.764058E-01
- 5 10.6300000 0.194277E+00
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- 7 2.0150000 0.375026E+00
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+1 891.3000000 0.491755E-03
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P 8
- 1 891.3000000 -0.888695E-04
- 2 211.3000000 -0.745823E-03
- 3 68.2800000 -0.387025E-02
- 4 25.7000000 -0.139350E-01
- 5 10.6300000 -0.366860E-01
- 6 4.6020000 -0.627797E-01
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- 8 0.8706000 -0.288589E-01
+1 891.3000000 -0.888695E-04
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P 1
- 1 0.2972000 1.0000000
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P 1
- 1 0.1100000 1.0000000
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ARGON
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-
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+$END
\ No newline at end of file
diff --git a/data/basis/aug-5zp b/data/basis/aug-5zp
deleted file mode 100644
index 14bd0b7b..00000000
--- a/data/basis/aug-5zp
+++ /dev/null
@@ -1,1229 +0,0 @@
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- 2 25.18637393 0.1834528
- 3 6.07863626 0.8542918
-S 1
- 1 1.80702847 1.0000000
-S 1
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-S 1
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-S 1
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-P 1
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-P 1
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-P 1
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-P 1
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-P 1
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-D 1
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-D 1
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-F 1
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-G 1
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-G 1
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-LITHIUM
-S 7
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- 3 562.27259889 0.0065066
- 4 163.08393246 0.0257400
- 5 54.89648725 0.0886074
- 6 19.82251340 0.2744049
- 7 7.55500940 0.6861592
-S 2
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-S 1
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-S 1
- 1 0.46783812 1.0000000
-S 1
- 1 0.14148455 1.0000000
-S 1
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-S 1
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-S 1
- 1 0.00699351 1.0000000
-P 4
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- 2 3.48253334 0.0857440
- 3 1.16875608 0.2770039
- 4 0.44171959 0.7304660
-P 1
- 1 0.19153207 1.0000000
-P 1
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-P 1
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-P 1
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-D 1
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-D 1
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-D 1
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-D 1
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-F 1
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-F 1
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-F 1
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-F 1
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-G 1
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-G 1
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-G 1
- 1 0.0465607 1.0000000
-H 1
- 1 0.19866925 1.0000000
-H 1
- 1 0.0788355 1.0000000
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-BERYLLIUM
-S 7
- 1 35113.73237001 0.0002905
- 2 5622.06794074 0.0019874
- 3 1451.89229862 0.0084377
- 4 478.31538433 0.0288678
- 5 179.58762170 0.0867081
- 6 73.14995537 0.2443172
- 7 29.80270843 0.7047960
-S 2
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-S 1
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-S 1
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-S 1
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-S 1
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-S 1
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-P 4
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- 2 9.85632270 0.0605445
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- 4 1.13484407 0.7796139
-P 1
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-P 1
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-P 1
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-P 1
- 1 0.03426598 1.0000000
-P 1
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-D 1
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-D 1
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-D 1
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-D 1
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-D 1
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-F 1
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-F 1
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-H 1
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- 3 1803.68084943 0.0089058
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-P 1
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-P 1
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-D 1
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-F 1
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-G 1
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- 6 158.70655076 0.2428513
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-H 1
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- 2 16977.18007784 0.0015784
- 3 4009.01332708 0.0078066
- 4 1196.71297512 0.0299096
- 5 425.73556650 0.0915728
- 6 171.09715795 0.2521997
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-S 1
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-S 1
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-S 1
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- 4 3.94856076 0.7861570
-P 1
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-P 1
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-P 1
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-P 1
- 1 0.10722001 1.0000000
-P 1
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-D 1
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-D 1
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-D 1
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-D 1
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-F 1
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-G 1
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-G 1
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-H 1
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- 3 5802.69011377 0.0069384
- 4 1708.15734565 0.0275656
- 5 588.75243511 0.0893888
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-S 1
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-S 1
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-S 1
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-S 1
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-S 1
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- 2 43.06011728 0.0520076
- 3 13.71477176 0.2411364
- 4 4.99384624 0.7859072
-P 1
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-P 1
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-P 1
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-P 1
- 1 0.12503207 1.0000000
-P 1
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-D 1
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-D 1
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-D 1
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-D 1
- 1 0.357049665 1.0000000
-D 1
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-F 1
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-F 1
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-F 1
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-F 1
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-G 1
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-G 1
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-G 1
- 1 0.5086100 1.0000000
-H 1
- 1 2.30598008 1.0000000
-H 1
- 1 0.9751100 1.0000000
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-FLUORINE
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- 2 30898.31903683 0.0014011
- 3 7234.65566592 0.0070426
- 4 2133.14721413 0.0275348
- 5 744.39428028 0.0877227
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-S 2
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-S 1
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-S 1
- 1 4.36530031 1.0000000
-S 1
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-S 1
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-S 1
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-S 1
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-P 4
- 1 231.17975755 0.0064174
- 2 54.65276977 0.0514188
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-P 1
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-P 1
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-P 1
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-P 1
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-P 1
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-D 1
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-D 1
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-D 1
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-D 1
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-D 1
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-F 1
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-F 1
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-F 1
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-G 1
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-G 1
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-G 1
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-H 1
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-H 1
- 1 1.2628650 1.0000000
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-NEON
-S 7
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- 2 44216.60957102 0.0012337
- 3 10028.59034580 0.0064627
- 4 2886.29466253 0.0259718
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-S 1
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-S 1
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-
diff --git a/data/basis/aug-cc-pcv5z b/data/basis/aug-cc-pcv5z
index e7690eda..d43a0c25 100644
--- a/data/basis/aug-cc-pcv5z
+++ b/data/basis/aug-cc-pcv5z
@@ -1,709 +1,1774 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: aug-cc-pCV5Z
+! Description: 5ZP Quintuple Zeta + Polarization + Tight Core + Diffuse
+! Role: orbital
+! Version: 0 (Data from the original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
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-
-
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+$END
\ No newline at end of file
diff --git a/data/basis/aug-cc-pv5z_ecp_ncsu b/data/basis/aug-cc-pcv5z_ecp_ccecp
similarity index 78%
rename from data/basis/aug-cc-pv5z_ecp_ncsu
rename to data/basis/aug-cc-pcv5z_ecp_ccecp
index 1fd4b7d9..9f26101e 100644
--- a/data/basis/aug-cc-pv5z_ecp_ncsu
+++ b/data/basis/aug-cc-pcv5z_ecp_ccecp
@@ -1,837 +1,327 @@
-HYDROGEN
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- 5 0.802465 0.18210620
- 6 0.343709 0.34852140
- 7 0.147217 0.37823130
- 8 0.063055 0.11642410
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+POTASSIUM
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diff --git a/data/basis/aug-cc-pcv_t+d_z b/data/basis/aug-cc-pcv_t+d_z
deleted file mode 100644
index 4639f976..00000000
--- a/data/basis/aug-cc-pcv_t+d_z
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- 6 2.9220000 -9.4774200E-02
- 7 0.3818000 5.6466700E-01
-P 1
- 1 1.0220000 1.0000000
-P 1
- 1 0.1301000 1.0000000
-P 1
- 1 0.0419000 1.0000000
-P 1
- 1 9.4800000 1.0000000
-P 1
- 1 3.6680000 1.0000000
-D 1
- 1 3.8460000 1.0000000
-D 1
- 1 1.0110000 1.0000000
-D 1
- 1 0.3390000 1.0000000
-D 1
- 1 0.1300000 1.0000000
-D 1
- 1 28.0950000 1.0000000
-D 1
- 1 10.3950000 1.0000000
-F 1
- 1 0.7060000 1.0000000
-F 1
- 1 0.3120000 1.0000000
-F 1
- 1 11.7790000 1.0000000
-
-
diff --git a/data/basis/aug-cc-pcvdz b/data/basis/aug-cc-pcvdz
index 21e387d3..69aefa5a 100644
--- a/data/basis/aug-cc-pcvdz
+++ b/data/basis/aug-cc-pcvdz
@@ -1,897 +1,974 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: aug-cc-pCVDZ
+! Description: DZP Double Zeta + Polarization + Tight Core + Diffuse
+! Role: orbital
+! Version: 0 (Data from the original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
LITHIUM
-S 8
- 1 1469.0000000 0.0007660
- 2 220.5000000 0.0058920
- 3 50.2600000 0.0296710
- 4 14.2400000 0.1091800
- 5 4.5810000 0.2827890
- 6 1.5800000 0.4531230
- 7 0.5640000 0.2747740
- 8 0.0734500 0.0097510
-S 8
- 1 1469.0000000 -0.0001200
- 2 220.5000000 -0.0009230
- 3 50.2600000 -0.0046890
- 4 14.2400000 -0.0176820
- 5 4.5810000 -0.0489020
- 6 1.5800000 -0.0960090
- 7 0.5640000 -0.1363800
- 8 0.0734500 0.5751020
+S 9
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+2 220.5000000 0.0058920
+3 50.2600000 0.0296710
+4 14.2400000 0.1091800
+5 4.5810000 0.2827890
+6 1.5800000 0.4531230
+7 0.5640000 0.2747740
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+S 9
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+3 50.2600000 -0.0046890
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S 1
- 1 0.0280500 1.0000000
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S 1
- 1 0.9060000 1.0000000
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S 1
- 1 0.0086400 1.0000000
-P 3
- 1 1.5340000 0.0227840
- 2 0.2749000 0.1391070
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+P 4
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P 1
- 1 0.0240300 1.0000000
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P 1
- 1 3.2420000 1.0000000
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P 1
- 1 0.0057900 1.0000000
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D 1
- 1 0.1239000 1.0000000
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D 1
- 1 0.0725000 1.0000000
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BERYLLIUM
-S 8
- 1 2940.0000000 0.0006800
- 2 441.2000000 0.0052360
- 3 100.5000000 0.0266060
- 4 28.4300000 0.0999930
- 5 9.1690000 0.2697020
- 6 3.1960000 0.4514690
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-S 8
- 1 2940.0000000 -0.0001230
- 2 441.2000000 -0.0009660
- 3 100.5000000 -0.0048310
- 4 28.4300000 -0.0193140
- 5 9.1690000 -0.0532800
- 6 3.1960000 -0.1207230
- 7 1.1590000 -0.1334350
- 8 0.1811000 0.5307670
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S 1
- 1 0.0589000 1.0000000
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S 1
- 1 1.8600000 1.0000000
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S 1
- 1 0.0187700 1.0000000
-P 3
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+P 4
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P 1
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P 1
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P 1
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D 1
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D 1
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BORON
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-S 8
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-P 3
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P 1
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D 1
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D 1
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CARBON
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S 1
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S 1
- 1 4.5300000 1.0000000
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S 1
- 1 0.0469000 1.0000000
-P 3
- 1 9.4390000 0.0381090
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+P 4
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P 1
- 1 0.1517000 1.0000000
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P 1
- 1 14.5570000 1.0000000
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P 1
- 1 0.0404100 1.0000000
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D 1
- 1 0.5500000 1.0000000
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D 1
- 1 0.1510000 1.0000000
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NITROGEN
-S 8
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-S 8
- 1 9046.0000000 -0.0001530
- 2 1357.0000000 -0.0012080
- 3 309.3000000 -0.0059920
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- 5 28.5600000 -0.0674590
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- 7 3.8380000 -0.1218310
- 8 0.7466000 0.5490030
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S 1
- 1 0.2248000 1.0000000
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S 1
- 1 6.2330000 1.0000000
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S 1
- 1 0.0612400 1.0000000
-P 3
- 1 13.5500000 0.0399190
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+P 4
+1 13.5500000 0.0399190
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P 1
- 1 0.2185000 1.0000000
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P 1
- 1 19.9770000 1.0000000
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P 1
- 1 0.0561100 1.0000000
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D 1
- 1 0.8170000 1.0000000
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D 1
- 1 0.2300000 1.0000000
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OXYGEN
-S 8
- 1 11720.0000000 0.0007100
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- 3 400.8000000 0.0278370
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- 5 37.0300000 0.2830620
- 6 13.2700000 0.4487190
- 7 5.0250000 0.2709520
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-S 8
- 1 11720.0000000 -0.0001600
- 2 1759.0000000 -0.0012630
- 3 400.8000000 -0.0062670
- 4 113.7000000 -0.0257160
- 5 37.0300000 -0.0709240
- 6 13.2700000 -0.1654110
- 7 5.0250000 -0.1169550
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+S 9
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+S 9
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S 1
- 1 0.3023000 1.0000000
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S 1
- 1 8.2150000 1.0000000
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S 1
- 1 0.0789600 1.0000000
-P 3
- 1 17.7000000 0.0430180
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+P 4
+1 17.7000000 0.0430180
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P 1
- 1 0.2753000 1.0000000
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P 1
- 1 26.0560000 1.0000000
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P 1
- 1 0.0685600 1.0000000
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D 1
- 1 1.1850000 1.0000000
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D 1
- 1 0.3320000 1.0000000
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FLUORINE
-S 8
- 1 14710.0000000 0.0007210
- 2 2207.0000000 0.0055530
- 3 502.8000000 0.0282670
- 4 142.6000000 0.1064440
- 5 46.4700000 0.2868140
- 6 16.7000000 0.4486410
- 7 6.3560000 0.2647610
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-S 8
- 1 14710.0000000 -0.0001650
- 2 2207.0000000 -0.0013080
- 3 502.8000000 -0.0064950
- 4 142.6000000 -0.0266910
- 5 46.4700000 -0.0736900
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+S 9
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+S 9
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S 1
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S 1
- 1 10.4260000 1.0000000
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S 1
- 1 0.0986300 1.0000000
-P 3
- 1 22.6700000 0.0448780
- 2 4.9770000 0.2357180
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+1 0.0986300 1.0000000
+P 4
+1 22.6700000 0.0448780
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P 1
- 1 0.3471000 1.0000000
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P 1
- 1 32.8300000 1.0000000
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P 1
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D 1
- 1 1.6400000 1.0000000
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D 1
- 1 0.4640000 1.0000000
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NEON
-S 8
- 1 17880.0000000 0.0007380
- 2 2683.0000000 0.0056770
- 3 611.5000000 0.0288830
- 4 173.5000000 0.1085400
- 5 56.6400000 0.2909070
- 6 20.4200000 0.4483240
- 7 7.8100000 0.2580260
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-S 8
- 1 17880.0000000 -0.0001720
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- 3 611.5000000 -0.0067370
- 4 173.5000000 -0.0276630
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- 6 20.4200000 -0.1752270
- 7 7.8100000 -0.1070380
- 8 1.6530000 0.5670500
+S 9
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+S 9
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+6 20.4200000 -0.1752270
+7 7.8100000 -0.1070380
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S 1
- 1 0.4869000 1.0000000
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S 1
- 1 12.8540000 1.0000000
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S 1
- 1 0.1230000 1.0000000
-P 3
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+P 4
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P 1
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P 1
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P 1
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D 1
- 1 2.2020000 1.0000000
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D 1
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SODIUM
-S 11
- 1 31700.0000000 0.458878E-03
- 2 4755.0000000 0.355070E-02
- 3 1082.0000000 0.182618E-01
- 4 306.4000000 0.716650E-01
- 5 99.5300000 0.212346E+00
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- 7 13.3000000 0.373020E+00
- 8 4.3920000 0.625054E-01
- 9 1.6760000 -0.624532E-02
- 10 0.5889000 0.243374E-02
- 11 0.0564000 -0.442381E-03
-S 11
- 1 31700.0000000 -0.112162E-03
- 2 4755.0000000 -0.868512E-03
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- 7 13.3000000 -0.193908E+00
- 8 4.3920000 0.858009E-01
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-S 11
- 1 31700.0000000 0.170160E-04
- 2 4755.0000000 0.130693E-03
- 3 1082.0000000 0.687784E-03
- 4 306.4000000 0.272359E-02
- 5 99.5300000 0.895529E-02
- 6 35.4200000 0.207832E-01
- 7 13.3000000 0.319380E-01
- 8 4.3920000 -0.191368E-01
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- 10 0.5889000 -0.198945E+00
- 11 0.0564000 0.655952E+00
+S 12
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+7 13.3000000 0.373020E+00
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+S 12
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+S 12
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+11 0.0564000 0.655952E+00
+12 0.0230700 0.431153E+00
S 1
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S 1
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S 1
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MAGNESIUM
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ALUMINUM
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S 1
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-P 7
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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SILICON
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-S 11
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-S 11
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-P 7
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-P 7
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PHOSPHORUS
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-S 11
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D 1
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-
-
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+$END
\ No newline at end of file
diff --git a/data/basis/aug-cc-pvdz_ecp_ncsu b/data/basis/aug-cc-pcvdz_ecp_ccecp
similarity index 71%
rename from data/basis/aug-cc-pvdz_ecp_ncsu
rename to data/basis/aug-cc-pcvdz_ecp_ccecp
index 9c1d4dfc..f09cfada 100644
--- a/data/basis/aug-cc-pvdz_ecp_ncsu
+++ b/data/basis/aug-cc-pcvdz_ecp_ccecp
@@ -1,519 +1,195 @@
-HYDROGEN
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- 3 4.374164 0.02801110
- 4 1.873529 0.07588620
- 5 0.802465 0.18210620
- 6 0.343709 0.34852140
- 7 0.147217 0.37823130
- 8 0.063055 0.11642410
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+POTASSIUM
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-
-SULFUR
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-D 1
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-
-CHLORINE
-S 10
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- 2 8.858485 -0.010046
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- 5 1.627098 -0.140314
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-S 1
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-P 10
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- 8 0.183840 0.241328
- 9 0.107859 0.110223
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-P 1
- 1 0.633351 1.000000
-P 1
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-D 1
- 1 0.633222 1.000000
-D 1
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-
-ARGON
-S 12
- 1 400.805381 0.00009200
- 2 194.251428 -0.00125400
- 3 94.144487 0.02887900
- 4 45.627384 -0.17710600
- 5 22.113437 -0.07716500
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-S 12
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- 8 2.517377 -0.32003600
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-S 1
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-S 1
- 1 0.100422 1.00000000
-P 12
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-P 12
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-P 1
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-P 1
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-D 1
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-D 1
- 1 0.372505 1.00000000
+CALCIUM
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+ 13 0.018579 -0.00024390
+S 13
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+ 6 1.608037 -0.05175260
+ 7 0.850243 -0.17462310
+ 8 0.449563 -0.25326320
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+ 10 0.125685 0.12654760
+ 11 0.066456 0.46487670
+ 12 0.035138 0.47840060
+ 13 0.018579 0.15642960
+P 12
+ 1 31.519451 -0.00013110
+ 2 15.831494 0.00581110
+ 3 7.951795 -0.04461000
+ 4 3.994003 -0.04239180
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+ 9 0.127681 0.01706770
+ 10 0.064131 0.00315970
+ 11 0.032211 -0.00022470
+ 12 0.016179 0.00016830
+P 12
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+ 2 15.831494 -0.00124550
+ 3 7.951795 0.01011140
+ 4 3.994003 0.00894270
+ 5 2.006096 -0.04458680
+ 6 1.007616 -0.09627520
+ 7 0.506102 -0.11300730
+ 8 0.254203 -0.06533320
+ 9 0.127681 0.14680910
+ 10 0.064131 0.44119800
+ 11 0.032211 0.42763180
+ 12 0.016179 0.12519670
+D 11
+ 1 28.997930 0.00227830
+ 2 13.712713 0.01197270
+ 3 6.484549 0.02273230
+ 4 3.066452 0.06997740
+ 5 1.450082 0.12588700
+ 6 0.685723 0.17597110
+ 7 0.324269 0.20962750
+ 8 0.153342 0.25661550
+ 9 0.072513 0.28874140
+ 10 0.034291 0.22477940
+ 11 0.016216 0.08294810
+S 1
+ 1 1.383790 1.00000000
+S 1
+ 1 0.701508 1.00000000
+S 1
+ 1 0.066369 1.00000000
+S 1
+ 1 0.026432 1.00000000
+S 1
+ 1 0.006700 1.00000000
+P 1
+ 1 0.563426 1.00000000
+P 1
+ 1 0.261483 1.00000000
+P 1
+ 1 0.076223 1.00000000
+P 1
+ 1 0.027633 1.00000000
+P 1
+ 1 0.005400 1.00000000
+D 1
+ 1 1.493098 1.00000000
+D 1
+ 1 0.050522 1.00000000
+D 1
+ 1 0.008800 1.00000000
SCANDIUM
S 13
@@ -640,6 +316,20 @@ F 1
1 0.083742 1.00000000
F 1
1 0.280673 1.00000000
+S 1
+ 1 0.531583 1.00000000
+S 1
+ 1 2.006315 1.00000000
+P 1
+ 1 0.608728 1.00000000
+P 1
+ 1 2.759507 1.00000000
+D 1
+ 1 1.412796 1.00000000
+D 1
+ 1 4.010741 1.00000000
+F 1
+ 1 1.670187 1.00000000
TITANIUM
S 13
@@ -766,6 +456,20 @@ F 1
1 0.146931 1.00000000
F 1
1 0.499717 1.00000000
+S 1
+ 1 0.591537 1.00000000
+S 1
+ 1 2.205011 1.00000000
+P 1
+ 1 0.675360 1.00000000
+P 1
+ 1 3.138882 1.00000000
+D 1
+ 1 1.759833 1.00000000
+D 1
+ 1 5.086016 1.00000000
+F 1
+ 1 2.117563 1.00000000
VANADIUM
S 13
@@ -892,6 +596,20 @@ F 1
1 0.308388 1.00000000
F 1
1 1.138450 1.00000000
+S 1
+ 1 0.736615 1.00000000
+S 1
+ 1 2.619861 1.00000000
+P 1
+ 1 0.973954 1.00000000
+P 1
+ 1 4.004062 1.00000000
+D 1
+ 1 0.749306 1.00000000
+D 1
+ 1 1.799378 1.00000000
+F 1
+ 1 3.352552 1.00000000
CHROMIUM
S 13
@@ -1018,6 +736,20 @@ F 1
1 0.311720 1.00000000
F 1
1 1.112997 1.00000000
+S 1
+ 1 0.734112 1.00000000
+S 1
+ 1 2.811823 1.00000000
+P 1
+ 1 0.851456 1.00000000
+P 1
+ 1 3.937167 1.00000000
+D 1
+ 1 0.845872 1.00000000
+D 1
+ 1 2.147155 1.00000000
+F 1
+ 1 3.530639 1.00000000
MANGANESE
S 13
@@ -1144,6 +876,20 @@ F 1
1 0.373591 1.00000000
F 1
1 1.357898 1.00000000
+S 1
+ 1 0.832852 1.00000000
+S 1
+ 1 3.133156 1.00000000
+P 1
+ 1 1.020743 1.00000000
+P 1
+ 1 4.582593 1.00000000
+D 1
+ 1 0.985022 1.00000000
+D 1
+ 1 2.435684 1.00000000
+F 1
+ 1 4.198704 1.00000000
IRON
S 13
@@ -1270,6 +1016,20 @@ F 1
1 0.463696 1.00000000
F 1
1 1.696126 1.00000000
+S 1
+ 1 0.909741 1.00000000
+S 1
+ 1 3.519995 1.00000000
+P 1
+ 1 1.151345 1.00000000
+P 1
+ 1 5.187368 1.00000000
+D 1
+ 1 1.172100 1.00000000
+D 1
+ 1 2.828034 1.00000000
+F 1
+ 1 5.078925 1.00000000
COBALT
S 13
@@ -1396,6 +1156,20 @@ F 1
1 0.557444 1.00000000
F 1
1 2.012568 1.00000000
+S 1
+ 1 1.010269 1.00000000
+S 1
+ 1 3.893671 1.00000000
+P 1
+ 1 1.270490 1.00000000
+P 1
+ 1 5.677091 1.00000000
+D 1
+ 1 1.291245 1.00000000
+D 1
+ 1 3.118104 1.00000000
+F 1
+ 1 5.891548 1.00000000
NICKEL
S 13
@@ -1522,7 +1296,21 @@ F 1
1 0.650562 1.00000000
F 1
1 2.317543 1.00000000
-
+S 1
+ 1 1.099912 1.00000000
+S 1
+ 1 4.266474 1.00000000
+P 1
+ 1 1.398024 1.00000000
+P 1
+ 1 6.294441 1.00000000
+D 1
+ 1 1.406397 1.00000000
+D 1
+ 1 3.410393 1.00000000
+F 1
+ 1 6.722827 1.00000000
+
COPPER
S 13
1 104.471138 0.00074100
@@ -1648,6 +1436,20 @@ F 1
1 0.771675 1.00000000
F 1
1 2.739578 1.00000000
+S 1
+ 1 1.218913 1.00000000
+S 1
+ 1 4.750059 1.00000000
+P 1
+ 1 1.551117 1.00000000
+P 1
+ 1 6.973554 1.00000000
+D 1
+ 1 1.873424 1.00000000
+D 1
+ 1 4.248371 1.00000000
+F 1
+ 1 6.750816 1.00000000
ZINC
S 13
@@ -1774,4 +1576,19 @@ F 1
1 0.893402 1.00000000
F 1
1 3.171936 1.00000000
+S 1
+ 1 1.375940 1.00000000
+S 1
+ 1 5.098898 1.00000000
+P 1
+ 1 1.706665 1.00000000
+P 1
+ 1 7.892989 1.00000000
+D 1
+ 1 2.029918 1.00000000
+D 1
+ 1 4.655140 1.00000000
+F 1
+ 1 8.867564 1.00000000
+$END
diff --git a/data/basis/aug-cc-pcvqz b/data/basis/aug-cc-pcvqz
index ccffc20e..6351429e 100644
--- a/data/basis/aug-cc-pcvqz
+++ b/data/basis/aug-cc-pcvqz
@@ -1,1598 +1,1803 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: aug-cc-pCVQZ
+! Description: QZP Quadruple Zeta + Polarization + Tight Core + Diffuse
+! Role: orbital
+! Version: 0 (Data from the original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
LITHIUM
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BERYLLIUM
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BORON
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G 1
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CARBON
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NITROGEN
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OXYGEN
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FLUORINE
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NEON
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S 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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F 1
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G 1
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G 1
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SODIUM
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-S 16
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-S 16
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S 1
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S 1
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S 1
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S 1
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S 1
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-P 9
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-P 9
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
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F 1
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F 1
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F 1
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G 1
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G 1
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G 1
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MAGNESIUM
-S 13
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-S 13
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-S 13
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G 1
- 1 0.4590000 1.0000000
-
-
+1 0.4590000 1.0000000
+$END
\ No newline at end of file
diff --git a/data/basis/aug-cc-pvqz_ecp_ncsu b/data/basis/aug-cc-pcvqz_ecp_ccecp
similarity index 77%
rename from data/basis/aug-cc-pvqz_ecp_ncsu
rename to data/basis/aug-cc-pcvqz_ecp_ccecp
index f55577aa..bb93be12 100644
--- a/data/basis/aug-cc-pvqz_ecp_ncsu
+++ b/data/basis/aug-cc-pcvqz_ecp_ccecp
@@ -1,713 +1,275 @@
-HYDROGEN
-S 8
- 1 23.843185 0.00411490
- 2 10.212443 0.01046440
- 3 4.374164 0.02801110
- 4 1.873529 0.07588620
- 5 0.802465 0.18210620
- 6 0.343709 0.34852140
- 7 0.147217 0.37823130
- 8 0.063055 0.11642410
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+POTASSIUM
+S 13
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S 1
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P 1
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P 1
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P 1
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P 1
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- 3 11.898760 -0.11881800
- 4 5.783470 -0.01085600
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-S 1
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-ALUMINUM
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-P 12
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-P 12
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-P 1
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-D 1
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-G 1
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-SILICON
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- 1 96.651837 -0.00044000
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-P 12
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-P 1
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-P 1
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-D 1
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-D 1
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-D 1
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-PHOSPHORUS
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-S 1
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-S 1
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-S 1
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-S 1
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-P 12
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-P 1
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-P 1
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-D 1
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-F 1
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-G 1
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-G 1
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-
-SULFUR
-S 12
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- 4 33.580104 -0.16987100
- 5 16.071334 -0.06189700
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-S 12
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-S 1
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- 8 0.621614 0.00651700
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-P 12
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-D 1
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-D 1
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-F 1
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-G 1
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-G 1
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-
-CHLORINE
-S 10
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- 2 8.858485 -0.010046
- 3 5.035519 0.085810
- 4 2.862391 -0.290136
- 5 1.627098 -0.140314
- 6 0.924908 0.146839
- 7 0.525755 0.392484
- 8 0.298860 0.425061
- 9 0.169884 0.227195
- 10 0.096569 0.059828
-S 1
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-S 1
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-S 1
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-S 1
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-P 10
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- 3 2.644587 -0.068614
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- 5 0.910313 0.166337
- 6 0.534081 0.282292
- 7 0.313346 0.275967
- 8 0.183840 0.241328
- 9 0.107859 0.110223
- 10 0.063281 0.040289
-P 1
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-P 1
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-P 1
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-P 1
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-D 1
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-D 1
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-D 1
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-D 1
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-F 1
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-F 1
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-F 1
- 1 0.209794 1.000000
-G 1
- 1 0.844301 1.000000
-G 1
- 1 0.374704 1.000000
-
-ARGON
-S 12
- 1 400.805381 0.00009200
- 2 194.251428 -0.00125400
- 3 94.144487 0.02887900
- 4 45.627384 -0.17710600
- 5 22.113437 -0.07716500
- 6 10.717338 0.21018700
- 7 5.194187 0.55436900
- 8 2.517377 0.35907000
- 9 1.220054 0.04076900
- 10 0.591302 0.00508700
- 11 0.286576 -0.00064400
- 12 0.138890 0.00053300
-S 12
- 1 400.805381 0.00001900
- 2 194.251428 0.00011400
- 3 94.144487 -0.00869300
- 4 45.627384 0.06117500
- 5 22.113437 0.02679200
- 6 10.717338 -0.07778000
- 7 5.194187 -0.29074700
- 8 2.517377 -0.32003600
- 9 1.220054 0.12393300
- 10 0.591302 0.53916300
- 11 0.286576 0.45626000
- 12 0.138890 0.13189200
-S 1
- 1 1.352818 1.00000000
-S 1
- 1 0.542896 1.00000000
-S 1
- 1 0.217868 1.00000000
-S 1
- 1 0.108934 1.00000000
-P 12
- 1 71.845693 0.01423900
- 2 38.318786 0.10317800
- 3 20.437263 0.18518400
- 4 10.900182 0.27635700
- 5 5.813595 0.31813000
- 6 3.100671 0.21149400
- 7 1.653738 0.06192600
- 8 0.882019 0.00582100
- 9 0.470423 0.00083800
- 10 0.250899 -0.00004700
- 11 0.133817 0.00007700
- 12 0.071371 -0.00001800
-P 12
- 1 71.845693 0.00414500
- 2 38.318786 0.02880000
- 3 20.437263 0.05191600
- 4 10.900182 0.08435600
- 5 5.813595 0.10330300
- 6 3.100671 0.05976300
- 7 1.653738 -0.09852400
- 8 0.882019 -0.27287100
- 9 0.470423 -0.34211200
- 10 0.250899 -0.28931700
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-P 1
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-P 1
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-P 1
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-P 1
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-D 1
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-D 1
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-D 1
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-D 1
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-F 1
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-F 1
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-F 1
- 1 0.267815 1.00000000
-G 1
- 1 1.003431 1.00000000
-G 1
- 1 0.501715 1.00000000
+CALCIUM
+S 13
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+S 13
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+ 6 1.608037 -0.05175260
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+ 8 0.449563 -0.25326320
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+ 13 0.018579 0.15642960
+P 12
+ 1 31.519451 -0.00013110
+ 2 15.831494 0.00581110
+ 3 7.951795 -0.04461000
+ 4 3.994003 -0.04239180
+ 5 2.006096 0.18028850
+ 6 1.007616 0.40747440
+ 7 0.506102 0.38646720
+ 8 0.254203 0.15452190
+ 9 0.127681 0.01706770
+ 10 0.064131 0.00315970
+ 11 0.032211 -0.00022470
+ 12 0.016179 0.00016830
+P 12
+ 1 31.519451 0.00002060
+ 2 15.831494 -0.00124550
+ 3 7.951795 0.01011140
+ 4 3.994003 0.00894270
+ 5 2.006096 -0.04458680
+ 6 1.007616 -0.09627520
+ 7 0.506102 -0.11300730
+ 8 0.254203 -0.06533320
+ 9 0.127681 0.14680910
+ 10 0.064131 0.44119800
+ 11 0.032211 0.42763180
+ 12 0.016179 0.12519670
+D 11
+ 1 28.997930 0.00227830
+ 2 13.712713 0.01197270
+ 3 6.484549 0.02273230
+ 4 3.066452 0.06997740
+ 5 1.450082 0.12588700
+ 6 0.685723 0.17597110
+ 7 0.324269 0.20962750
+ 8 0.153342 0.25661550
+ 9 0.072513 0.28874140
+ 10 0.034291 0.22477940
+ 11 0.016216 0.08294810
+S 1
+ 1 4.502074 1.00000000
+S 1
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+S 1
+ 1 1.150472 1.00000000
+S 1
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+S 1
+ 1 0.299840 1.00000000
+S 1
+ 1 0.087500 1.00000000
+S 1
+ 1 0.042030 1.00000000
+S 1
+ 1 0.019731 1.00000000
+S 1
+ 1 0.007000 1.00000000
+P 1
+ 1 3.909234 1.00000000
+P 1
+ 1 2.021526 1.00000000
+P 1
+ 1 1.045362 1.00000000
+P 1
+ 1 0.540573 1.00000000
+P 1
+ 1 0.228266 1.00000000
+P 1
+ 1 0.092361 1.00000000
+P 1
+ 1 0.041625 1.00000000
+P 1
+ 1 0.018573 1.00000000
+P 1
+ 1 0.004800 1.00000000
+D 1
+ 1 2.531844 1.00000000
+D 1
+ 1 1.361957 1.00000000
+D 1
+ 1 0.732638 1.00000000
+D 1
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+D 1
+ 1 0.091527 1.00000000
+D 1
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+D 1
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+F 1
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+F 1
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+F 1
+ 1 0.116000 1.00000000
+F 1
+ 1 0.025400 1.00000000
+G 1
+ 1 1.638534 1.00000000
+G 1
+ 1 0.143100 1.00000000
+G 1
+ 1 0.046500 1.00000000
SCANDIUM
S 13
@@ -928,6 +490,24 @@ H 1
1 0.472110 1.00000000
H 1
1 3.057835 1.00000000
+S 1
+ 1 2.944740 1.00000000
+S 1
+ 1 3.520437 1.00000000
+P 1
+ 1 1.079934 1.00000000
+P 1
+ 1 3.608023 1.00000000
+D 1
+ 1 1.246811 1.00000000
+D 1
+ 1 2.093727 1.00000000
+F 1
+ 1 3.174444 1.00000000
+G 1
+ 1 2.256684 1.00000000
+H 1
+ 1 2.610600 1.00000000
TITANIUM
S 13
@@ -1148,6 +728,24 @@ H 1
1 0.316183 1.00000000
H 1
1 0.848174 1.00000000
+S 1
+ 1 1.523349 1.00000000
+S 1
+ 1 1.707554 1.00000000
+P 1
+ 1 1.270037 1.00000000
+P 1
+ 1 4.415783 1.00000000
+D 1
+ 1 1.527212 1.00000000
+D 1
+ 1 2.503695 1.00000000
+F 1
+ 1 3.304687 1.00000000
+G 1
+ 1 3.520886 1.00000000
+H 1
+ 1 2.900797 1.00000000
VANADIUM
S 13
@@ -1368,6 +966,24 @@ H 1
1 0.913918 1.00000000
H 1
1 2.514905 1.00000000
+S 1
+ 1 0.820525 1.00000000
+S 1
+ 1 1.521457 1.00000000
+P 1
+ 1 2.371806 1.00000000
+P 1
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+D 1
+ 1 2.679882 1.00000000
+D 1
+ 1 3.248775 1.00000000
+F 1
+ 1 2.371670 1.00000000
+G 1
+ 1 3.899112 1.00000000
+H 1
+ 1 4.872470 1.00000000
CHROMIUM
S 13
@@ -1588,6 +1204,24 @@ H 1
1 0.590356 1.00000000
H 1
1 1.706513 1.00000000
+S 1
+ 1 1.569123 1.00000000
+S 1
+ 1 2.404948 1.00000000
+P 1
+ 1 1.704263 1.00000000
+P 1
+ 1 5.834098 1.00000000
+D 1
+ 1 2.459131 1.00000000
+D 1
+ 1 3.320540 1.00000000
+F 1
+ 1 2.544401 1.00000000
+G 1
+ 1 5.007964 1.00000000
+H 1
+ 1 4.457403 1.00000000
MANGANESE
S 13
@@ -1808,7 +1442,26 @@ H 1
1 0.740197 1.00000000
H 1
1 2.093484 1.00000000
+S 1
+ 1 1.916448 1.00000000
+S 1
+ 1 2.807571 1.00000000
+P 1
+ 1 2.153887 1.00000000
+P 1
+ 1 7.123182 1.00000000
+D 1
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+D 1
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+F 1
+ 1 2.949498 1.00000000
+G 1
+ 1 5.760733 1.00000000
+H 1
+ 1 5.267512 1.00000000
+IRON
S 13
1 84.322332 0.00078500
2 44.203528 -0.01278100
@@ -2027,6 +1680,24 @@ H 1
1 0.886940 1.00000000
H 1
1 2.480792 1.00000000
+S 1
+ 1 1.937918 1.00000000
+S 1
+ 1 3.396351 1.00000000
+P 1
+ 1 2.405611 1.00000000
+P 1
+ 1 7.650382 1.00000000
+D 1
+ 1 3.700729 1.00000000
+D 1
+ 1 4.277366 1.00000000
+F 1
+ 1 3.362783 1.00000000
+G 1
+ 1 6.451713 1.00000000
+H 1
+ 1 6.074060 1.00000000
COBALT
S 13
@@ -2247,6 +1918,24 @@ H 1
1 1.061794 1.00000000
H 1
1 2.901601 1.00000000
+S 1
+ 1 2.586299 1.00000000
+S 1
+ 1 3.168493 1.00000000
+P 1
+ 1 2.724786 1.00000000
+P 1
+ 1 8.491665 1.00000000
+D 1
+ 1 4.048276 1.00000000
+D 1
+ 1 4.726625 1.00000000
+F 1
+ 1 3.823826 1.00000000
+G 1
+ 1 6.901363 1.00000000
+H 1
+ 1 6.891833 1.00000000
NICKEL
S 13
@@ -2467,6 +2156,24 @@ H 1
1 1.243132 1.00000000
H 1
1 3.361535 1.00000000
+S 1
+ 1 2.749235 1.00000000
+S 1
+ 1 3.424032 1.00000000
+P 1
+ 1 2.987946 1.00000000
+P 1
+ 1 9.332016 1.00000000
+D 1
+ 1 4.388587 1.00000000
+D 1
+ 1 5.303761 1.00000000
+F 1
+ 1 4.238774 1.00000000
+G 1
+ 1 7.523045 1.00000000
+H 1
+ 1 7.787971 1.00000000
COPPER
S 13
@@ -2687,6 +2394,24 @@ H 1
1 1.443462 1.00000000
H 1
1 3.867803 1.00000000
+S 1
+ 1 3.034502 1.00000000
+S 1
+ 1 3.688859 1.00000000
+P 1
+ 1 3.294315 1.00000000
+P 1
+ 1 10.527718 1.00000000
+D 1
+ 1 4.610790 1.00000000
+D 1
+ 1 6.028078 1.00000000
+F 1
+ 1 4.705392 1.00000000
+G 1
+ 1 7.396044 1.00000000
+H 1
+ 1 8.650303 1.00000000
ZINC
S 13
@@ -2907,4 +2632,23 @@ H 1
1 1.655939 1.00000000
H 1
1 4.405055 1.00000000
+S 1
+ 1 3.627705 1.00000000
+S 1
+ 1 4.596407 1.00000000
+P 1
+ 1 3.439684 1.00000000
+P 1
+ 1 10.763329 1.00000000
+D 1
+ 1 5.872018 1.00000000
+D 1
+ 1 6.223852 1.00000000
+F 1
+ 1 5.193386 1.00000000
+G 1
+ 1 7.952907 1.00000000
+H 1
+ 1 9.808424 1.00000000
+$END
diff --git a/data/basis/aug-cc-pcvtz b/data/basis/aug-cc-pcvtz
index bab856a3..75745825 100644
--- a/data/basis/aug-cc-pcvtz
+++ b/data/basis/aug-cc-pcvtz
@@ -1,1228 +1,1369 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: aug-cc-pCVTZ
+! Description: TZP Triple Zeta + Polarization + Tight Core + Diffuse
+! Role: orbital
+! Version: 0 (Data from the original Basis Set Exchange)
+!----------------------------------------------------------------------
+
+
+$DATA
+
LITHIUM
-S 9
- 1 5988.0000000 0.0001330
- 2 898.9000000 0.0010250
- 3 205.9000000 0.0052720
- 4 59.2400000 0.0209290
- 5 19.8700000 0.0663400
- 6 7.4060000 0.1657750
- 7 2.9300000 0.3150380
- 8 1.1890000 0.3935230
- 9 0.4798000 0.1908700
-S 9
- 1 5988.0000000 -0.0000210
- 2 898.9000000 -0.0001610
- 3 205.9000000 -0.0008200
- 4 59.2400000 -0.0033260
- 5 19.8700000 -0.0105190
- 6 7.4060000 -0.0280970
- 7 2.9300000 -0.0559360
- 8 1.1890000 -0.0992370
- 9 0.4798000 -0.1121890
+S 11
+1 5988.0000000 0.0001330
+2 898.9000000 0.0010250
+3 205.9000000 0.0052720
+4 59.2400000 0.0209290
+5 19.8700000 0.0663400
+6 7.4060000 0.1657750
+7 2.9300000 0.3150380
+8 1.1890000 0.3935230
+9 0.4798000 0.1908700
+10 0.0750900 0.0054140
+11 0.0283200 -0.0013280
+S 11
+1 5988.0000000 -0.0000210
+2 898.9000000 -0.0001610
+3 205.9000000 -0.0008200
+4 59.2400000 -0.0033260
+5 19.8700000 -0.0105190
+6 7.4060000 -0.0280970
+7 2.9300000 -0.0559360
+8 1.1890000 -0.0992370
+9 0.4798000 -0.1121890
+10 0.0750900 0.5678890
+11 0.0283200 0.5303820
S 1
- 1 0.0750900 1.0000000
+1 1.9740000 1.0000000
S 1
- 1 0.0283200 1.0000000
+1 0.6830000 1.0000000
S 1
- 1 1.9740000 1.0000000
+1 0.0750900 1.0000000
S 1
- 1 0.6830000 1.0000000
+1 0.0283200 1.0000000
S 1
- 1 0.0076000 1.0000000
-P 3
- 1 3.2660000 0.0086300
- 2 0.6511000 0.0475380
- 3 0.1696000 0.2097720
+1 0.0076000 1.0000000
+P 5
+1 3.2660000 0.0086300
+2 0.6511000 0.0475380
+3 0.1696000 0.2097720
+4 0.0557800 0.5285220
+5 0.0205000 0.3827440
P 1
- 1 0.0557800 1.0000000
+1 7.3200000 1.0000000
P 1
- 1 0.0205000 1.0000000
+1 1.8750000 1.0000000
P 1
- 1 7.3200000 1.0000000
+1 0.0557800 1.0000000
P 1
- 1 1.8750000 1.0000000
+1 0.0205000 1.0000000
P 1
- 1 0.0091000 1.0000000
+1 0.0091000 1.0000000
D 1
- 1 0.1874000 1.0000000
+1 4.9120000 1.0000000
D 1
- 1 0.0801000 1.0000000
+1 0.1874000 1.0000000
D 1
- 1 4.9120000 1.0000000
+1 0.0801000 1.0000000
D 1
- 1 0.0371000 1.0000000
+1 0.0371000 1.0000000
F 1
- 1 0.1829000 1.0000000
+1 0.1829000 1.0000000
F 1
- 1 0.0816000 1.0000000
+1 0.0816000 1.0000000
BERYLLIUM
-S 9
- 1 6863.0000000 0.0002360
- 2 1030.0000000 0.0018260
- 3 234.7000000 0.0094520
- 4 66.5600000 0.0379570
- 5 21.6900000 0.1199650
- 6 7.7340000 0.2821620
- 7 2.9160000 0.4274040
- 8 1.1300000 0.2662780
- 9 0.1101000 -0.0072750
-S 9
- 1 6863.0000000 -0.0000430
- 2 1030.0000000 -0.0003330
- 3 234.7000000 -0.0017360
- 4 66.5600000 -0.0070120
- 5 21.6900000 -0.0231260
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BORON
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CARBON
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NITROGEN
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OXYGEN
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FLUORINE
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NEON
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SODIUM
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MAGNESIUM
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ALUMINUM
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SILICON
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P 1
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P 1
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P 1
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P 1
- 1 4.3070000 1.0000000
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P 1
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D 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
- 1 13.6740000 1.0000000
+1 0.8900000 1.0000000
F 1
- 1 0.4060000 1.0000000
-
-
+1 0.4060000 1.0000000
+$END
\ No newline at end of file
diff --git a/data/basis/aug-cc-pvtz_ecp_ncsu b/data/basis/aug-cc-pcvtz_ecp_ccecp
similarity index 74%
rename from data/basis/aug-cc-pvtz_ecp_ncsu
rename to data/basis/aug-cc-pcvtz_ecp_ccecp
index 0d1bfa10..a03b35dd 100644
--- a/data/basis/aug-cc-pvtz_ecp_ncsu
+++ b/data/basis/aug-cc-pcvtz_ecp_ccecp
@@ -1,607 +1,231 @@
-HYDROGEN
-S 8
- 1 23.843185 0.00411490
- 2 10.212443 0.01046440
- 3 4.374164 0.02801110
- 4 1.873529 0.07588620
- 5 0.802465 0.18210620
- 6 0.343709 0.34852140
- 7 0.147217 0.37823130
- 8 0.063055 0.11642410
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
+
+POTASSIUM
+S 13
+ 1 33.190598 0.00093460
+ 2 17.266513 -0.01746080
+ 3 8.982438 0.15299840
+ 4 4.672871 -0.34050680
+ 5 2.430935 -0.22863440
+ 6 1.264628 0.22672980
+ 7 0.657889 0.54910420
+ 8 0.342249 0.42310450
+ 9 0.178046 0.09104080
+ 10 0.092623 0.00345520
+ 11 0.048185 -0.00028370
+ 12 0.025067 0.00055460
+ 13 0.013040 0.00000310
+S 13
+ 1 33.190598 -0.00013550
+ 2 17.266513 0.00327580
+ 3 8.982438 -0.03127550
+ 4 4.672871 0.07304500
+ 5 2.430935 0.04905170
+ 6 1.264628 -0.05320270
+ 7 0.657889 -0.13678160
+ 8 0.342249 -0.16629980
+ 9 0.178046 -0.15469740
+ 10 0.092623 0.00178980
+ 11 0.048185 0.40887000
+ 12 0.025067 0.56715150
+ 13 0.013040 0.18420760
+P 12
+ 1 25.955983 0.00005310
+ 2 12.863527 0.00359740
+ 3 6.375036 -0.04058580
+ 4 3.159405 -0.04220760
+ 5 1.565770 0.20965770
+ 6 0.775980 0.39509450
+ 7 0.384568 0.37504360
+ 8 0.190588 0.15682480
+ 9 0.094453 0.01966940
+ 10 0.046810 0.00125380
+ 11 0.023199 0.00029050
+ 12 0.011497 -0.00000980
+P 12
+ 1 25.955983 -0.00001130
+ 2 12.863527 -0.00050130
+ 3 6.375036 0.00601080
+ 4 3.159405 0.00570550
+ 5 1.565770 -0.03288980
+ 6 0.775980 -0.05912520
+ 7 0.384568 -0.06798030
+ 8 0.190588 -0.04852530
+ 9 0.094453 0.02182800
+ 10 0.046810 0.27827650
+ 11 0.023199 0.48640440
+ 12 0.011497 0.31832720
+D 11
+ 1 25.002828 0.00002860
+ 2 10.959775 -0.00030190
+ 3 4.804124 0.00482980
+ 4 2.105846 0.01402200
+ 5 0.923080 0.02589140
+ 6 0.404624 0.03605440
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+ 8 0.077746 0.10242950
+ 9 0.034079 0.28114010
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S 1
- 1 0.029292 1.00000000
+ 1 1.308177 1.00000000
S 1
- 1 0.091791 1.00000000
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S 1
- 1 0.287637 1.00000000
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P 1
- 1 0.106105 1.00000000
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P 1
- 1 0.393954 1.00000000
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P 1
- 1 1.462694 1.00000000
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D 1
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D 1
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+ 1 0.005835 1.00000000
+F 1
+ 1 1.176422 1.00000000
+F 1
+ 1 0.070437 1.00000000
+F 1
+ 1 0.035218 1.00000000
-SODIUM
-S 12
- 1 50.364926 -0.00144900
- 2 24.480199 -0.00059000
- 3 11.898760 -0.11881800
- 4 5.783470 -0.01085600
- 5 2.811093 0.25078300
- 6 1.366350 0.44727600
- 7 0.664123 0.34725400
- 8 0.322801 0.08065200
- 9 0.156900 0.00120800
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- 11 0.037068 0.00011200
- 12 0.018017 0.00007200
-S 12
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-S 1
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-S 1
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-S 1
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-P 12
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- 2 42.060816 -0.00001600
- 3 22.748020 0.01257100
- 4 12.302957 0.07960100
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- 12 0.090061 0.00153800
-P 12
- 1 77.769943 -0.00065600
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-
-MAGNESIUM
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-P 12
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- 9 0.169250 0.18690900
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-P 1
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-P 1
- 1 0.085242 1.00000000
-P 1
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-D 1
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-D 1
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-D 1
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-F 1
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-F 1
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-ALUMINUM
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- 3 19.737241 -0.14615300
- 4 9.866021 -0.04520600
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-S 12
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-S 1
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-S 1
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-P 12
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- 10 0.091674 0.00000700
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-P 12
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-P 1
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-SILICON
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- 3 24.490692 -0.15435300
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-S 12
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-S 1
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-P 12
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-P 12
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-P 1
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-D 1
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-F 1
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-PHOSPHORUS
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-S 1
- 1 0.725938 1.00000000
-S 1
- 1 0.115599 1.00000000
-S 1
- 1 0.067680 1.00000000
-P 12
- 1 48.154282 0.01288400
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- 8 0.548020 0.00908500
- 9 0.289138 0.00124800
- 10 0.152550 -0.00006600
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- 12 0.042465 -0.00002900
-P 12
- 1 48.154282 -0.00315200
- 2 25.406431 -0.02300600
- 3 13.404555 -0.04239800
- 4 7.072308 -0.06747700
- 5 3.731384 -0.08295200
- 6 1.968696 -0.06602600
- 7 1.038693 0.03446800
- 8 0.548020 0.20901800
- 9 0.289138 0.34717900
- 10 0.152550 0.34480600
- 11 0.080486 0.18173100
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-P 1
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-P 1
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-P 1
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-D 1
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-D 1
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-D 1
- 1 0.075767 1.00000000
-F 1
- 1 0.457026 1.00000000
-F 1
- 1 0.164691 1.00000000
-
-SULFUR
-S 12
- 1 306.317903 0.00006400
- 2 146.602801 -0.00078500
- 3 70.163647 0.02247100
- 4 33.580104 -0.16987100
- 5 16.071334 -0.06189700
- 6 7.691691 0.24003900
- 7 3.681219 0.55164900
- 8 1.761820 0.33438600
- 9 0.843202 0.03132300
- 10 0.403554 0.00443600
- 11 0.193140 -0.00101500
- 12 0.092436 0.00050700
-S 12
- 1 306.317903 0.00002100
- 2 146.602801 -0.00000400
- 3 70.163647 -0.00611900
- 4 33.580104 0.05447100
- 5 16.071334 0.01934400
- 6 7.691691 -0.08383900
- 7 3.681219 -0.26532200
- 8 1.761820 -0.29306500
- 9 0.843202 0.11373000
- 10 0.403554 0.52928200
- 11 0.193140 0.46625400
- 12 0.092436 0.12580000
-S 1
- 1 0.898845 1.00000000
-S 1
- 1 0.146364 1.00000000
-S 1
- 1 0.079073 1.00000000
-P 12
- 1 55.148271 0.01344700
- 2 29.056588 0.10167000
- 3 15.309371 0.18519200
- 4 8.066220 0.27583600
- 5 4.249940 0.31707300
- 6 2.239213 0.21706600
- 7 1.179799 0.06576500
- 8 0.621614 0.00651700
- 9 0.327517 0.00111100
- 10 0.172562 0.00022200
- 11 0.090920 0.00018100
- 12 0.047904 0.00000800
-P 12
- 1 55.148271 0.00354200
- 2 29.056588 0.02579700
- 3 15.309371 0.04726000
- 4 8.066220 0.07559400
- 5 4.249940 0.09198000
- 6 2.239213 0.06206700
- 7 1.179799 -0.07125300
- 8 0.621614 -0.25020600
- 9 0.327517 -0.34929500
- 10 0.172562 -0.31270000
- 11 0.090920 -0.15589800
- 12 0.047904 -0.03041800
-P 1
- 1 0.801169 1.00000000
-P 1
- 1 0.110470 1.00000000
-P 1
- 1 0.037876 1.00000000
-D 1
- 1 0.812301 1.00000000
-D 1
- 1 0.268088 1.00000000
-D 1
- 1 0.095992 1.00000000
-F 1
- 1 0.555565 1.00000000
-F 1
- 1 0.210154 1.00000000
-
-CHLORINE
-S 10
- 1 15.583847 0.002501
- 2 8.858485 -0.010046
- 3 5.035519 0.085810
- 4 2.862391 -0.290136
- 5 1.627098 -0.140314
- 6 0.924908 0.146839
- 7 0.525755 0.392484
- 8 0.298860 0.425061
- 9 0.169884 0.227195
- 10 0.096569 0.059828
-S 1
- 1 1.020976 1.000000
-S 1
- 1 0.186161 1.000000
-S 1
- 1 0.132342 1.000000
-P 10
- 1 7.682894 -0.004609
- 2 4.507558 -0.001798
- 3 2.644587 -0.068614
- 4 1.551581 0.062352
- 5 0.910313 0.166337
- 6 0.534081 0.282292
- 7 0.313346 0.275967
- 8 0.183840 0.241328
- 9 0.107859 0.110223
- 10 0.063281 0.040289
-P 1
- 1 0.899235 1.000000
-P 1
- 1 0.143669 1.000000
-P 1
- 1 0.051775 1.000000
-D 1
- 1 1.172371 1.000000
-D 1
- 1 0.363254 1.000000
-D 1
- 1 0.137654 1.000000
-F 1
- 1 0.720453 1.000000
-F 1
- 1 0.300374 1.000000
-
-ARGON
-S 12
- 1 400.805381 0.00009200
- 2 194.251428 -0.00125400
- 3 94.144487 0.02887900
- 4 45.627384 -0.17710600
- 5 22.113437 -0.07716500
- 6 10.717338 0.21018700
- 7 5.194187 0.55436900
- 8 2.517377 0.35907000
- 9 1.220054 0.04076900
- 10 0.591302 0.00508700
- 11 0.286576 -0.00064400
- 12 0.138890 0.00053300
-S 12
- 1 400.805381 0.00001900
- 2 194.251428 0.00011400
- 3 94.144487 -0.00869300
- 4 45.627384 0.06117500
- 5 22.113437 0.02679200
- 6 10.717338 -0.07778000
- 7 5.194187 -0.29074700
- 8 2.517377 -0.32003600
- 9 1.220054 0.12393300
- 10 0.591302 0.53916300
- 11 0.286576 0.45626000
- 12 0.138890 0.13189200
-S 1
- 1 1.313766 1.00000000
-S 1
- 1 0.221075 1.00000000
-S 1
- 1 0.110537 1.00000000
-P 12
- 1 71.845693 0.01423900
- 2 38.318786 0.10317800
- 3 20.437263 0.18518400
- 4 10.900182 0.27635700
- 5 5.813595 0.31813000
- 6 3.100671 0.21149400
- 7 1.653738 0.06192600
- 8 0.882019 0.00582100
- 9 0.470423 0.00083800
- 10 0.250899 -0.00004700
- 11 0.133817 0.00007700
- 12 0.071371 -0.00001800
-P 12
- 1 71.845693 0.00414500
- 2 38.318786 0.02880000
- 3 20.437263 0.05191600
- 4 10.900182 0.08435600
- 5 5.813595 0.10330300
- 6 3.100671 0.05976300
- 7 1.653738 -0.09852400
- 8 0.882019 -0.27287100
- 9 0.470423 -0.34211200
- 10 0.250899 -0.28931700
- 11 0.133817 -0.14332900
- 12 0.071371 -0.03249500
-P 1
- 1 1.273346 1.00000000
-P 1
- 1 0.171614 1.00000000
-P 1
- 1 0.085807 1.00000000
-D 1
- 1 1.242323 1.00000000
-D 1
- 1 0.404943 1.00000000
-D 1
- 1 0.202471 1.00000000
-F 1
- 1 0.885752 1.00000000
-F 1
- 1 0.442876 1.00000000
+CALCIUM
+S 13
+ 1 38.909972 0.00094450
+ 2 20.573489 -0.01770900
+ 3 10.878148 0.14349340
+ 4 5.751777 -0.28035140
+ 5 3.041228 -0.28847700
+ 6 1.608037 0.17248640
+ 7 0.850243 0.55290080
+ 8 0.449563 0.46769880
+ 9 0.237704 0.09929150
+ 10 0.125685 0.00665130
+ 11 0.066456 -0.00192570
+ 12 0.035138 0.00096120
+ 13 0.018579 -0.00024390
+S 13
+ 1 38.909972 -0.00018310
+ 2 20.573489 0.00425520
+ 3 10.878148 -0.03727720
+ 4 5.751777 0.07704740
+ 5 3.041228 0.07822310
+ 6 1.608037 -0.05175260
+ 7 0.850243 -0.17462310
+ 8 0.449563 -0.25326320
+ 9 0.237704 -0.16061050
+ 10 0.125685 0.12654760
+ 11 0.066456 0.46487670
+ 12 0.035138 0.47840060
+ 13 0.018579 0.15642960
+P 12
+ 1 31.519451 -0.00013110
+ 2 15.831494 0.00581110
+ 3 7.951795 -0.04461000
+ 4 3.994003 -0.04239180
+ 5 2.006096 0.18028850
+ 6 1.007616 0.40747440
+ 7 0.506102 0.38646720
+ 8 0.254203 0.15452190
+ 9 0.127681 0.01706770
+ 10 0.064131 0.00315970
+ 11 0.032211 -0.00022470
+ 12 0.016179 0.00016830
+P 12
+ 1 31.519451 0.00002060
+ 2 15.831494 -0.00124550
+ 3 7.951795 0.01011140
+ 4 3.994003 0.00894270
+ 5 2.006096 -0.04458680
+ 6 1.007616 -0.09627520
+ 7 0.506102 -0.11300730
+ 8 0.254203 -0.06533320
+ 9 0.127681 0.14680910
+ 10 0.064131 0.44119800
+ 11 0.032211 0.42763180
+ 12 0.016179 0.12519670
+D 11
+ 1 28.997930 0.00227830
+ 2 13.712713 0.01197270
+ 3 6.484549 0.02273230
+ 4 3.066452 0.06997740
+ 5 1.450082 0.12588700
+ 6 0.685723 0.17597110
+ 7 0.324269 0.20962750
+ 8 0.153342 0.25661550
+ 9 0.072513 0.28874140
+ 10 0.034291 0.22477940
+ 11 0.016216 0.08294810
+S 1
+ 1 1.633930 1.00000000
+S 1
+ 1 0.957624 1.00000000
+S 1
+ 1 0.561250 1.00000000
+S 1
+ 1 0.090426 1.00000000
+S 1
+ 1 0.042935 1.00000000
+S 1
+ 1 0.019981 1.00000000
+S 1
+ 1 0.007400 1.00000000
+P 1
+ 1 2.317268 1.00000000
+P 1
+ 1 1.045363 1.00000000
+P 1
+ 1 0.471583 1.00000000
+P 1
+ 1 0.125510 1.00000000
+P 1
+ 1 0.053549 1.00000000
+P 1
+ 1 0.022081 1.00000000
+P 1
+ 1 0.004900 1.00000000
+D 1
+ 1 1.277696 1.00000000
+D 1
+ 1 0.475378 1.00000000
+D 1
+ 1 0.127163 1.00000000
+D 1
+ 1 0.038262 1.00000000
+D 1
+ 1 0.007100 1.00000000
+F 1
+ 1 1.454974 1.00000000
+F 1
+ 1 0.136800 1.00000000
+F 1
+ 1 0.036400 1.00000000
SCANDIUM
S 13
@@ -774,6 +398,22 @@ G 1
1 0.132455 1.00000000
G 1
1 0.413265 1.00000000
+S 1
+ 1 0.693020 1.00000000
+S 1
+ 1 2.017719 1.00000000
+P 1
+ 1 0.772305 1.00000000
+P 1
+ 1 3.139671 1.00000000
+D 1
+ 1 0.858283 1.00000000
+D 1
+ 1 1.676449 1.00000000
+F 1
+ 1 2.198729 1.00000000
+G 1
+ 1 2.006030 1.00000000
TITANIUM
S 13
@@ -946,6 +586,22 @@ G 1
1 0.227422 1.00000000
G 1
1 0.707265 1.00000000
+S 1
+ 1 0.790662 1.00000000
+S 1
+ 1 2.191541 1.00000000
+P 1
+ 1 0.902705 1.00000000
+P 1
+ 1 3.650546 1.00000000
+D 1
+ 1 2.318162 1.00000000
+D 1
+ 1 5.672148 1.00000000
+F 1
+ 1 3.186116 1.00000000
+G 1
+ 1 2.521341 1.00000000
VANADIUM
S 13
@@ -1118,6 +774,22 @@ G 1
1 0.616440 1.00000000
G 1
1 1.977796 1.00000000
+S 1
+ 1 0.500174 1.00000000
+S 1
+ 1 1.490795 1.00000000
+P 1
+ 1 1.552979 1.00000000
+P 1
+ 1 4.879132 1.00000000
+D 1
+ 1 1.563648 1.00000000
+D 1
+ 1 2.740176 1.00000000
+F 1
+ 1 4.698117 1.00000000
+G 1
+ 1 4.370840 1.00000000
CHROMIUM
S 13
@@ -1290,6 +962,22 @@ G 1
1 0.436321 1.00000000
G 1
1 1.422099 1.00000000
+S 1
+ 1 1.024744 1.00000000
+S 1
+ 1 2.833892 1.00000000
+P 1
+ 1 1.196915 1.00000000
+P 1
+ 1 4.766939 1.00000000
+D 1
+ 1 1.632674 1.00000000
+D 1
+ 1 2.942314 1.00000000
+F 1
+ 1 5.326814 1.00000000
+G 1
+ 1 3.919920 1.00000000
MANGANESE
S 13
@@ -1462,6 +1150,22 @@ G 1
1 0.541534 1.00000000
G 1
1 1.740920 1.00000000
+S 1
+ 1 1.199951 1.00000000
+S 1
+ 1 3.121964 1.00000000
+P 1
+ 1 1.467265 1.00000000
+P 1
+ 1 5.604722 1.00000000
+D 1
+ 1 1.999257 1.00000000
+D 1
+ 1 3.454746 1.00000000
+F 1
+ 1 6.309190 1.00000000
+G 1
+ 1 4.628708 1.00000000
IRON
S 13
@@ -1634,6 +1338,22 @@ G 1
1 0.679723 1.00000000
G 1
1 2.137024 1.00000000
+S 1
+ 1 1.360370 1.00000000
+S 1
+ 1 3.337166 1.00000000
+P 1
+ 1 1.604522 1.00000000
+P 1
+ 1 6.253507 1.00000000
+D 1
+ 1 2.185217 1.00000000
+D 1
+ 1 3.894144 1.00000000
+F 1
+ 1 7.308585 1.00000000
+G 1
+ 1 5.501497 1.00000000
COBALT
S 13
@@ -1806,6 +1526,22 @@ G 1
1 0.828324 1.00000000
G 1
1 2.525364 1.00000000
+S 1
+ 1 1.447389 1.00000000
+S 1
+ 1 3.880139 1.00000000
+P 1
+ 1 1.784890 1.00000000
+P 1
+ 1 6.847001 1.00000000
+D 1
+ 1 2.363138 1.00000000
+D 1
+ 1 4.221080 1.00000000
+F 1
+ 1 8.206890 1.00000000
+G 1
+ 1 6.296469 1.00000000
NICKEL
S 13
@@ -1978,6 +1714,22 @@ G 1
1 0.981401 1.00000000
G 1
1 2.896680 1.00000000
+S 1
+ 1 1.554348 1.00000000
+S 1
+ 1 4.246101 1.00000000
+P 1
+ 1 1.939264 1.00000000
+P 1
+ 1 7.600387 1.00000000
+D 1
+ 1 2.566254 1.00000000
+D 1
+ 1 4.627077 1.00000000
+F 1
+ 1 9.190898 1.00000000
+G 1
+ 1 7.108284 1.00000000
COPPER
S 13
@@ -2150,6 +1902,22 @@ G 1
1 1.168290 1.00000000
G 1
1 3.445758 1.00000000
+S 1
+ 1 1.753253 1.00000000
+S 1
+ 1 4.527313 1.00000000
+P 1
+ 1 2.153325 1.00000000
+P 1
+ 1 8.444453 1.00000000
+D 1
+ 1 2.849045 1.00000000
+D 1
+ 1 5.133828 1.00000000
+F 1
+ 1 10.218472 1.00000000
+G 1
+ 1 8.017573 1.00000000
ZINC
S 13
@@ -2322,4 +2090,21 @@ G 1
1 1.418972 1.00000000
G 1
1 4.099533 1.00000000
+S 1
+ 1 2.070009 1.00000000
+S 1
+ 1 4.949808 1.00000000
+P 1
+ 1 2.419925 1.00000000
+P 1
+ 1 9.481024 1.00000000
+D 1
+ 1 3.443296 1.00000000
+D 1
+ 1 6.122191 1.00000000
+F 1
+ 1 11.180611 1.00000000
+G 1
+ 1 9.295253 1.00000000
+$END
diff --git a/data/basis/aug-cc-pv5z b/data/basis/aug-cc-pv5z
index f069ed87..fcba1cce 100644
--- a/data/basis/aug-cc-pv5z
+++ b/data/basis/aug-cc-pv5z
@@ -1,7069 +1,8128 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: aug-cc-pV5Z
+! Description: aug-cc-pV5Z
+! Role: orbital
+! Version: 1 (Data from ccRepo/Grant Hill)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
-S 4
- 1 402.0000000 0.0002790
- 2 60.2400000 0.0021650
- 3 13.7300000 0.0112010
- 4 3.9050000 0.0448780
+S 8
+1 4.020000E+02 2.790000E-04
+2 6.024000E+01 2.165000E-03
+3 1.373000E+01 1.120100E-02
+4 3.905000E+00 4.487800E-02
+5 1.283000E+00 1.422990E-01
+6 4.655000E-01 3.309790E-01
+7 1.811000E-01 4.362690E-01
+8 7.279000E-02 1.764400E-01
S 1
- 1 1.2830000 1.0000000
+1 1.283000E+00 1.000000E+00
S 1
- 1 0.4655000 1.0000000
+1 4.655000E-01 1.000000E+00
S 1
- 1 0.1811000 1.0000000
+1 1.811000E-01 1.000000E+00
S 1
- 1 0.0727900 1.0000000
+1 7.279000E-02 1.000000E+00
S 1
- 1 0.0207000 1.0000000
+1 0.0207000 1.0000000
P 1
- 1 4.5160000 1.0000000
+1 4.516000E+00 1.000000E+00
P 1
- 1 1.7120000 1.0000000
+1 1.712000E+00 1.000000E+00
P 1
- 1 0.6490000 1.0000000
+1 6.490000E-01 1.000000E+00
P 1
- 1 0.2460000 1.0000000
+1 2.460000E-01 1.000000E+00
P 1
- 1 0.0744000 1.0000000
+1 0.0744000 1.0000000
D 1
- 1 2.9500000 1.0000000
+1 2.950000E+00 1.000000E+00
D 1
- 1 1.2060000 1.0000000
+1 1.206000E+00 1.000000E+00
D 1
- 1 0.4930000 1.0000000
+1 4.930000E-01 1.000000E+00
D 1
- 1 0.1560000 1.0000000
+1 0.1560000 1.0000000
F 1
- 1 2.5060000 1.0000000
+1 2.506000E+00 1.000000E+00
F 1
- 1 0.8750000 1.0000000
+1 8.750000E-01 1.000000E+00
F 1
- 1 0.2740000 1.0000000
+1 0.2740000 1.0000000
G 1
- 1 2.3580000 1.0000000
+1 2.358000E+00 1.0000000
G 1
- 1 0.5430000 1.0000000
+1 0.5430000 1.0000000
HELIUM
-S 4
- 1 1145.0000000 0.0003590
- 2 171.7000000 0.0027710
- 3 39.0700000 0.0142510
- 4 11.0400000 0.0555660
+S 8
+1 1.145000E+03 3.590000E-04
+2 1.717000E+02 2.771000E-03
+3 3.907000E+01 1.425100E-02
+4 1.104000E+01 5.556600E-02
+5 3.566000E+00 1.620910E-01
+6 1.240000E+00 3.321970E-01
+7 4.473000E-01 4.196150E-01
+8 1.640000E-01 1.861280E-01
S 1
- 1 3.5660000 1.0000000
+1 3.566000E+00 1.000000E+00
S 1
- 1 1.2400000 1.0000000
+1 1.240000E+00 1.000000E+00
S 1
- 1 0.4473000 1.0000000
+1 4.473000E-01 1.000000E+00
S 1
- 1 0.1640000 1.0000000
+1 1.640000E-01 1.000000E+00
S 1
- 1 0.0466400 1.0000000
+1 0.0466400 1.0000000
P 1
- 1 10.1530000 1.0000000
+1 1.015300E+01 1.000000E+00
P 1
- 1 3.6270000 1.0000000
+1 3.627000E+00 1.000000E+00
P 1
- 1 1.2960000 1.0000000
+1 1.296000E+00 1.000000E+00
P 1
- 1 0.4630000 1.0000000
+1 4.630000E-01 1.000000E+00
P 1
- 1 0.1400000 1.0000000
+1 0.1400000 1.0000000
D 1
- 1 7.6660000 1.0000000
+1 7.666000E+00 1.000000E+00
D 1
- 1 2.6470000 1.0000000
+1 2.647000E+00 1.000000E+00
D 1
- 1 0.9140000 1.0000000
+1 9.140000E-01 1.000000E+00
D 1
- 1 0.2892000 1.0000000
+1 0.2892000 1.0000000
F 1
- 1 5.4110000 1.0000000
+1 5.411000E+00 1.000000E+00
F 1
- 1 1.7070000 1.0000000
+1 1.707000E+00 1.000000E+00
F 1
- 1 0.5345000 1.0000000
+1 0.5345000 1.0000000
G 1
- 1 3.4300000 1.0000000
+1 3.430000E+00 1.0000000
G 1
- 1 0.7899000 1.0000000
+1 0.7899000 1.0000000
+
+LITHIUM
+S 14
+1 2.949300E+04 1.800000E-05
+2 4.417101E+03 1.410000E-04
+3 1.005223E+03 7.390000E-04
+4 2.847009E+02 3.107000E-03
+5 9.286543E+01 1.113500E-02
+6 3.351179E+01 3.467000E-02
+7 1.304180E+01 9.217100E-02
+8 5.357536E+00 1.995760E-01
+9 2.279338E+00 3.288360E-01
+10 9.939900E-01 3.459750E-01
+11 4.334710E-01 1.427610E-01
+12 9.556600E-02 5.319000E-03
+13 4.465700E-02 -2.101000E-03
+14 2.063300E-02 8.150000E-04
+S 14
+1 2.949300E+04 -3.000000E-06
+2 4.417101E+03 -2.200000E-05
+3 1.005223E+03 -1.150000E-04
+4 2.847009E+02 -4.870000E-04
+5 9.286543E+01 -1.746000E-03
+6 3.351179E+01 -5.520000E-03
+7 1.304180E+01 -1.492800E-02
+8 5.357536E+00 -3.420600E-02
+9 2.279338E+00 -6.215500E-02
+10 9.939900E-01 -9.590200E-02
+11 4.334710E-01 -1.039720E-01
+12 9.556600E-02 3.071510E-01
+13 4.465700E-02 5.790280E-01
+14 2.063300E-02 2.232310E-01
+S 1
+1 4.334710E-01 1.000000E+00
+S 1
+1 9.556600E-02 1.000000E+00
+S 1
+1 4.465700E-02 1.000000E+00
+S 1
+1 2.063300E-02 1.000000E+00
+S 1
+1 6.100000E-03 1.0000000
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ARGON
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P 1
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F 1
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G 1
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G 1
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H 1
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SCANDIUM
-S 27
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-S 27
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-S 27
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I 1
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COBALT
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- 3 6.42324E+06 3.338777E-06
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- 19 14.8610000 0.08902685
- 20 8.1812100 0.07586152
- 21 4.4794100 0.02214222
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- 24 0.6312340 -6.718433E-05
- 25 0.2152970 -7.1786E-07
- 26 0.1185100 6.03256E-06
- 27 0.0572090 6.126313E-06
-S 27
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- 2 2.87558E+07 -3.035847E-07
- 3 6.42324E+06 -1.756166E-06
- 4 1.72120E+06 -8.024821E-06
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ZINC
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-S 27
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-S 27
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\ No newline at end of file
diff --git a/data/basis/aug-cc-pv5z-pp b/data/basis/aug-cc-pv5z-pp
deleted file mode 100644
index bffec380..00000000
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-D 10
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-D 1
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-D 1
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-F 1
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-F 1
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-F 1
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-G 1
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-H 1
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- 1 0.5877000 1.0000000
-I 1
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-NIOBIUM
-S 15
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-S 15
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- 5 28.9091000 -0.0050290
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-S 15
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-S 15
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- 3 620.6060000 -0.0000340
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- 5 28.9091000 -0.0133320
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- 13 0.1537620 -7.4149890
- 14 0.0799430 1.6768070
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-S 1
- 1 0.0192340 1.0000000
-S 1
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-P 12
- 1 94.5740000 0.0001420
- 2 16.5451000 -0.0031230
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- 4 6.4556800 -0.0866590
- 5 3.7818500 -0.1242440
- 6 1.5100900 0.2599500
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- 8 0.4705510 0.3351180
- 9 0.2525070 0.1215810
- 10 0.1277120 0.0157470
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-P 12
- 1 94.5740000 -0.0000460
- 2 16.5451000 0.0009760
- 3 10.3353000 -0.0139150
- 4 6.4556800 0.0292850
- 5 3.7818500 0.0364390
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- 9 0.2525070 0.0361760
- 10 0.1277120 0.3110250
- 11 0.0654580 0.4523680
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-P 12
- 1 94.5740000 -0.0000660
- 2 16.5451000 0.0013990
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- 9 0.2525070 0.1472680
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-P 12
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- 5 3.7818500 0.1080190
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- 9 0.2525070 1.3704750
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-P 12
- 1 94.5740000 -0.0001840
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- 5 3.7818500 0.2110750
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- 9 0.2525070 -0.3402500
- 10 0.1277120 -2.0389740
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-P 12
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-P 1
- 1 0.0171550 1.0000000
-P 1
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-D 10
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- 2 33.7714000 0.0003440
- 3 12.4751000 0.0022140
- 4 6.3293900 -0.0097510
- 5 2.0214400 0.0761190
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- 7 0.5991810 0.2930090
- 8 0.3098940 0.3059440
- 9 0.1547090 0.2411420
- 10 0.0740910 0.1253140
-D 10
- 1 112.0840000 -0.0000420
- 2 33.7714000 -0.0004380
- 3 12.4751000 -0.0022120
- 4 6.3293900 0.0103000
- 5 2.0214400 -0.0981300
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- 7 0.5991810 -0.3295230
- 8 0.3098940 -0.0858720
- 9 0.1547090 0.3473660
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-D 10
- 1 112.0840000 0.0000570
- 2 33.7714000 0.0007230
- 3 12.4751000 0.0029330
- 4 6.3293900 -0.0146300
- 5 2.0214400 0.1827690
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- 7 0.5991810 0.2343910
- 8 0.3098940 -0.6322730
- 9 0.1547090 -0.5550090
- 10 0.0740910 0.4840240
-D 10
- 1 112.0840000 -0.0000690
- 2 33.7714000 -0.0010950
- 3 12.4751000 -0.0038530
- 4 6.3293900 0.0215400
- 5 2.0214400 -0.3290370
- 6 1.1232800 -0.7370970
- 7 0.5991810 0.7345520
- 8 0.3098940 0.9807020
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- 10 0.0740910 -0.1615170
-D 10
- 1 112.0840000 0.0002360
- 2 33.7714000 0.0007700
- 3 12.4751000 0.0109920
- 4 6.3293900 -0.0489550
- 5 2.0214400 0.9087510
- 6 1.1232800 0.2465580
- 7 0.5991810 -2.4626810
- 8 0.3098940 2.3616380
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- 10 0.0740910 -1.1843040
-D 1
- 1 0.0332330 1.0000000
-D 1
- 1 0.0149000 1.0000000
-F 1
- 1 3.1744000 1.0000000
-F 1
- 1 1.1392000 1.0000000
-F 1
- 1 0.4088000 1.0000000
-F 1
- 1 0.1467000 1.0000000
-F 1
- 1 0.0532000 1.0000000
-G 1
- 1 1.5463000 1.0000000
-G 1
- 1 0.5931000 1.0000000
-G 1
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-G 1
- 1 0.0835000 1.0000000
-H 1
- 1 1.1829000 1.0000000
-H 1
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-H 1
- 1 0.1491000 1.0000000
-I 1
- 1 0.7952000 1.0000000
-I 1
- 1 0.3031000 1.0000000
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-MOLYBDENUM
-S 15
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- 2 3312.2700000 0.0000140
- 3 681.6260000 0.0000780
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- 13 0.1705450 0.0289300
- 14 0.0879630 -0.0031730
- 15 0.0426100 0.0025270
-S 15
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- 2 3312.2700000 -0.0000050
- 3 681.6260000 -0.0000260
- 4 180.1620000 -0.0000870
- 5 30.6673000 -0.0021310
- 6 19.1509000 0.0174860
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- 8 4.8981400 0.1123150
- 9 3.0488500 0.1215130
- 10 1.3981700 -0.1474560
- 11 0.7820320 -0.3094610
- 12 0.4090740 -0.2639230
- 13 0.1705450 0.0952130
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-S 15
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- 2 3312.2700000 -0.0000090
- 3 681.6260000 -0.0000580
- 4 180.1620000 -0.0001500
- 5 30.6673000 -0.0051900
- 6 19.1509000 0.0383330
- 7 11.8941000 -0.1211750
- 8 4.8981400 0.2519100
- 9 3.0488500 0.2282270
- 10 1.3981700 -0.2895420
- 11 0.7820320 -1.1954110
- 12 0.4090740 0.2458690
- 13 0.1705450 1.7947840
- 14 0.0879630 -0.0900170
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-S 15
- 1 17946.3000000 -0.0000020
- 2 3312.2700000 -0.0000150
- 3 681.6260000 -0.0000920
- 4 180.1620000 -0.0002730
- 5 30.6673000 -0.0074740
- 6 19.1509000 0.0579880
- 7 11.8941000 -0.1932500
- 8 4.8981400 0.4439590
- 9 3.0488500 0.4359270
- 10 1.3981700 -1.2061380
- 11 0.7820320 -2.1672290
- 12 0.4090740 3.9971280
- 13 0.1705450 -0.3767490
- 14 0.0879630 -2.6529470
- 15 0.0426100 1.3496510
-S 15
- 1 17946.3000000 0.0000010
- 2 3312.2700000 0.0000370
- 3 681.6260000 -0.0000010
- 4 180.1620000 0.0009570
- 5 30.6673000 -0.0129690
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- 8 4.8981400 -0.1981710
- 9 3.0488500 -1.6808410
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- 11 0.7820320 -5.0128880
- 12 0.4090740 -1.8552510
- 13 0.1705450 7.0831250
- 14 0.0879630 -6.3689880
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-S 15
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- 3 681.6260000 0.0006300
- 4 180.1620000 -0.0014220
- 5 30.6673000 0.0933800
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- 12 0.4090740 15.3033290
- 13 0.1705450 -9.6104950
- 14 0.0879630 4.1565130
- 15 0.0426100 0.9517470
-S 1
- 1 0.0208110 1.0000000
-S 1
- 1 0.0102000 1.0000000
-P 12
- 1 102.2090000 0.0001490
- 2 18.0149000 -0.0033980
- 3 11.2538000 0.0452000
- 4 7.0300000 -0.0862460
- 5 4.1583100 -0.1309050
- 6 1.6481100 0.2680230
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- 8 0.5200570 0.3319940
- 9 0.2791940 0.1196780
- 10 0.1411090 0.0152740
- 11 0.0720550 0.0016430
- 12 0.0368770 0.0001240
-P 12
- 1 102.2090000 -0.0000480
- 2 18.0149000 0.0010590
- 3 11.2538000 -0.0143500
- 4 7.0300000 0.0291870
- 5 4.1583100 0.0383440
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- 9 0.2791940 0.0386590
- 10 0.1411090 0.3035940
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- 12 0.0368770 0.3065650
-P 12
- 1 102.2090000 -0.0000730
- 2 18.0149000 0.0015950
- 3 11.2538000 -0.0220460
- 4 7.0300000 0.0445480
- 5 4.1583100 0.0614870
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- 9 0.2791940 0.1881850
- 10 0.1411090 0.5757960
- 11 0.0720550 0.3740800
- 12 0.0368770 0.0636110
-P 12
- 1 102.2090000 -0.0001230
- 2 18.0149000 0.0024130
- 3 11.2538000 -0.0377930
- 4 7.0300000 0.0773360
- 5 4.1583100 0.1215660
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- 8 0.5200570 0.1376370
- 9 0.2791940 1.3208230
- 10 0.1411090 0.0390320
- 11 0.0720550 -0.8284200
- 12 0.0368770 -0.1838630
-P 12
- 1 102.2090000 -0.0001910
- 2 18.0149000 0.0034760
- 3 11.2538000 -0.0594480
- 4 7.0300000 0.1202930
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-P 12
- 1 47.9533000 0.0000660
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-P 12
- 1 47.9533000 0.0000970
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-P 12
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-P 12
- 1 47.9533000 0.0095020
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-P 1
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-P 1
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- 1 35.7309000 0.0000990
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- 7 0.6077840 0.2894700
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-D 10
- 1 35.7309000 -0.0000910
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-D 10
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-D 10
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-D 10
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- 7 0.6077840 -0.6513700
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-D 1
- 1 0.0372670 1.0000000
-D 1
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-F 1
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-F 1
- 1 0.6895000 1.0000000
-F 1
- 1 0.3222000 1.0000000
-F 1
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-F 1
- 1 0.0560000 1.0000000
-G 1
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-G 1
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-G 1
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-G 1
- 1 0.1118000 1.0000000
-H 1
- 1 1.3434000 1.0000000
-H 1
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-H 1
- 1 0.1983000 1.0000000
-I 1
- 1 1.0694000 1.0000000
-I 1
- 1 0.4822000 1.0000000
-
-OSMIUM
-S 15
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- 3 55.3980000 -0.0057630
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- 11 0.8808490 0.5880240
- 12 0.5112780 0.2614560
- 13 0.2785370 0.0386370
- 14 0.1317160 0.0025830
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-S 15
- 1 227.2160000 -0.0000010
- 2 88.9180000 -0.0001530
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- 4 34.5047000 -0.0123980
- 5 21.5498000 0.0631760
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- 13 0.2785370 0.0729300
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-S 15
- 1 227.2160000 0.0000110
- 2 88.9180000 -0.0004860
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- 4 34.5047000 -0.0252950
- 5 21.5498000 0.1232880
- 6 13.3429000 -0.2967180
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- 8 4.4707900 0.4257760
- 9 2.5034400 0.1812150
- 10 1.5041300 -0.7732490
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- 12 0.5112780 -0.0491560
- 13 0.2785370 1.7480150
- 14 0.1317160 0.4745020
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-S 15
- 1 227.2160000 0.0000570
- 2 88.9180000 -0.0005270
- 3 55.3980000 -0.0002760
- 4 34.5047000 0.0237580
- 5 21.5498000 -0.1612420
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-S 15
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- 2 88.9180000 -0.0046580
- 3 55.3980000 0.0171120
- 4 34.5047000 -0.0161720
- 5 21.5498000 -0.1164320
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- 12 0.5112780 -0.2302100
- 13 0.2785370 7.0274320
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-S 15
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- 13 0.2785370 -15.0580250
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-S 1
- 1 0.0295780 1.0000000
-S 1
- 1 0.0140000 1.0000000
-P 12
- 1 50.5874000 -0.0001780
- 2 31.5906000 0.0031850
- 3 19.7305000 -0.0284180
- 4 12.3248000 0.1191540
- 5 7.6982400 -0.1170170
- 6 4.7632200 -0.2175890
- 7 1.6802200 0.3609010
- 8 0.9331860 0.4826620
- 9 0.4989040 0.2839670
- 10 0.2484490 0.0632460
- 11 0.1156230 0.0042670
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-P 12
- 1 50.5874000 0.0000520
- 2 31.5906000 -0.0009170
- 3 19.7305000 0.0083100
- 4 12.3248000 -0.0357720
- 5 7.6982400 0.0376310
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- 9 0.4989040 -0.1125450
- 10 0.2484490 0.1468150
- 11 0.1156230 0.4354470
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-P 12
- 1 50.5874000 0.0000480
- 2 31.5906000 -0.0014300
- 3 19.7305000 0.0145560
- 4 12.3248000 -0.0644830
- 5 7.6982400 0.0678250
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- 9 0.4989040 -0.1150490
- 10 0.2484490 0.5925270
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-P 12
- 1 50.5874000 0.0004710
- 2 31.5906000 -0.0005060
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- 4 12.3248000 0.0954490
- 5 7.6982400 -0.0949800
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- 9 0.4989040 -1.2780900
- 10 0.2484490 -0.7832380
- 11 0.1156230 0.9608010
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-P 12
- 1 50.5874000 0.0058520
- 2 31.5906000 -0.0273330
- 3 19.7305000 0.0473740
- 4 12.3248000 0.0133890
- 5 7.6982400 0.0414600
- 6 4.7632200 -0.6358230
- 7 1.6802200 2.5600610
- 8 0.9331860 -1.6019820
- 9 0.4989040 -2.0350280
- 10 0.2484490 2.8242020
- 11 0.1156230 -0.7670580
- 12 0.0529260 -0.5063300
-P 12
- 1 50.5874000 0.0287000
- 2 31.5906000 -0.1526390
- 3 19.7305000 0.4666400
- 4 12.3248000 -1.0736960
- 5 7.6982400 1.4665880
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- 9 0.4989040 -7.2754890
- 10 0.2484490 2.7515100
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-P 1
- 1 0.0238640 1.0000000
-P 1
- 1 0.0108000 1.0000000
-D 10
- 1 34.7251000 0.0001770
- 2 18.4921000 -0.0014600
- 3 11.5470000 0.0090810
- 4 5.3023800 -0.0626140
- 5 1.8076600 0.1422720
- 6 1.0508200 0.2494720
- 7 0.5992150 0.2973920
- 8 0.3269350 0.2744110
- 9 0.1699930 0.1905300
- 10 0.0845740 0.0850110
-D 10
- 1 34.7251000 -0.0002550
- 2 18.4921000 0.0018950
- 3 11.5470000 -0.0109550
- 4 5.3023800 0.0761900
- 5 1.8076600 -0.1919640
- 6 1.0508200 -0.4022390
- 7 0.5992150 -0.2705850
- 8 0.3269350 0.2026700
- 9 0.1699930 0.4974950
- 10 0.0845740 0.3210020
-D 10
- 1 34.7251000 -0.0003770
- 2 18.4921000 0.0026750
- 3 11.5470000 -0.0165250
- 4 5.3023800 0.1264650
- 5 1.8076600 -0.4975880
- 6 1.0508200 -0.6159520
- 7 0.5992150 0.5117290
- 8 0.3269350 0.8300070
- 9 0.1699930 -0.1728380
- 10 0.0845740 -0.5995710
-D 10
- 1 34.7251000 0.0030890
- 2 18.4921000 -0.0175070
- 3 11.5470000 0.0492840
- 4 5.3023800 -0.2305210
- 5 1.8076600 1.2697920
- 6 1.0508200 -0.0744860
- 7 0.5992150 -2.0270440
- 8 0.3269350 1.1913850
- 9 0.1699930 0.7435960
- 10 0.0845740 -0.6930140
-D 10
- 1 34.7251000 0.0092970
- 2 18.4921000 -0.0443470
- 3 11.5470000 0.0482340
- 4 5.3023800 0.2227540
- 5 1.8076600 -3.0458800
- 6 1.0508200 4.8903840
- 7 0.5992150 -2.3993660
- 8 0.3269350 -1.0524210
- 9 0.1699930 1.8297370
- 10 0.0845740 -0.4714890
-D 1
- 1 0.0394930 1.0000000
-D 1
- 1 0.0184000 1.0000000
-F 1
- 1 1.6402000 1.0000000
-F 1
- 1 0.7838000 1.0000000
-F 1
- 1 0.3746000 1.0000000
-F 1
- 1 0.1790000 1.0000000
-F 1
- 1 0.0679000 1.0000000
-G 1
- 1 1.9370000 1.0000000
-G 1
- 1 0.8085000 1.0000000
-G 1
- 1 0.3375000 1.0000000
-G 1
- 1 0.1326000 1.0000000
-H 1
- 1 1.5067000 1.0000000
-H 1
- 1 0.5777000 1.0000000
-H 1
- 1 0.2360000 1.0000000
-I 1
- 1 1.2206000 1.0000000
-I 1
- 1 0.5783000 1.0000000
-
-IRIDIUM
-S 15
- 1 361.1680000 0.0000040
- 2 95.8674000 0.0004220
- 3 59.8527000 -0.0040300
- 4 36.8252000 0.0307260
- 5 23.0133000 -0.1493440
- 6 13.6810000 0.3885650
- 7 7.2456100 -0.2202300
- 8 4.5281600 -0.6578940
- 9 2.4987800 -0.0279080
- 10 1.5530900 0.5449680
- 11 0.9423020 0.5678570
- 12 0.5460880 0.2781940
- 13 0.2707930 0.0345870
- 14 0.1347530 0.0006840
- 15 0.0645530 0.0017070
-S 15
- 1 361.1680000 -0.0000030
- 2 95.8674000 -0.0001010
- 3 59.8527000 0.0011370
- 4 36.8252000 -0.0097400
- 5 23.0133000 0.0502470
- 6 13.6810000 -0.1366010
- 7 7.2456100 0.0874040
- 8 4.5281600 0.2420290
- 9 2.4987800 0.0058910
- 10 1.5530900 -0.2514300
- 11 0.9423020 -0.3171260
- 12 0.5460880 -0.2305500
- 13 0.2707930 0.0921320
- 14 0.1347530 0.4742620
- 15 0.0645530 0.5251200
-S 15
- 1 361.1680000 -0.0000120
- 2 95.8674000 0.0000220
- 3 59.8527000 0.0011840
- 4 36.8252000 -0.0162530
- 5 23.0133000 0.0943350
- 6 13.6810000 -0.2669410
- 7 7.2456100 0.1671060
- 8 4.5281600 0.5184990
- 9 2.4987800 0.0818770
- 10 1.5530900 -0.7655880
- 11 0.9423020 -1.1753020
- 12 0.5460880 0.4390200
- 13 0.2707930 1.6679210
- 14 0.1347530 0.1623000
- 15 0.0645530 -0.9114440
-S 15
- 1 361.1680000 -0.0000430
- 2 95.8674000 0.0009120
- 3 59.8527000 -0.0024220
- 4 36.8252000 -0.0123750
- 5 23.0133000 0.1191320
- 6 13.6810000 -0.3734900
- 7 7.2456100 0.1842790
- 8 4.5281600 0.9847650
- 9 2.4987800 0.3903310
- 10 1.5530900 -3.3148990
- 11 0.9423020 -0.6367640
- 12 0.5460880 4.7062010
- 13 0.2707930 -1.2718210
- 14 0.1347530 -2.2196150
- 15 0.0645530 1.0516060
-S 15
- 1 361.1680000 0.0001580
- 2 95.8674000 -0.0045610
- 3 59.8527000 0.0190690
- 4 36.8252000 -0.0278300
- 5 23.0133000 -0.0770850
- 6 13.6810000 0.3776980
- 7 7.2456100 0.2467920
- 8 4.5281600 -2.9518890
- 9 2.4987800 1.7915660
- 10 1.5530900 8.4440360
- 11 0.9423020 -12.7502280
- 12 0.5460880 3.6778990
- 13 0.2707930 4.6672140
- 14 0.1347530 -4.5177760
- 15 0.0645530 0.5860350
-S 15
- 1 361.1680000 0.0008230
- 2 95.8674000 -0.0264250
- 3 59.8527000 0.1204600
- 4 36.8252000 -0.3013830
- 5 23.0133000 0.4065180
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- 10 1.5530900 -12.5903850
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- 12 0.5460880 18.1973900
- 13 0.2707930 -13.0305380
- 14 0.1347530 5.0367020
- 15 0.0645530 0.6544030
-S 1
- 1 0.0305960 1.0000000
-S 1
- 1 0.0145000 1.0000000
-P 12
- 1 53.1489000 -0.0001030
- 2 33.1807000 0.0025820
- 3 20.7203000 -0.0250280
- 4 12.9411000 0.1092320
- 5 8.0825100 -0.1054160
- 6 4.9702700 -0.2259200
- 7 1.7771000 0.3652150
- 8 0.9950100 0.4810560
- 9 0.5365460 0.2820320
- 10 0.2710670 0.0645840
- 11 0.1272520 0.0048890
- 12 0.0586070 0.0007820
-P 12
- 1 53.1489000 0.0000390
- 2 33.1807000 -0.0008160
- 3 20.7203000 0.0077660
- 4 12.9411000 -0.0345780
- 5 8.0825100 0.0360390
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- 9 0.5365460 -0.1141680
- 10 0.2710670 0.1535450
- 11 0.1272520 0.4405510
- 12 0.0586070 0.4502280
-P 12
- 1 53.1489000 -0.0000300
- 2 33.1807000 -0.0010390
- 3 20.7203000 0.0137040
- 4 12.9411000 -0.0653110
- 5 8.0825100 0.0677430
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- 7 1.7771000 -0.2919340
- 8 0.9950100 -0.4527000
- 9 0.5365460 -0.0364810
- 10 0.2710670 0.6228330
- 11 0.1272520 0.4918100
- 12 0.0586070 0.0711760
-P 12
- 1 53.1489000 -0.0011260
- 2 33.1807000 0.0040110
- 3 20.7203000 0.0061050
- 4 12.9411000 -0.0757750
- 5 8.0825100 0.0665900
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- 7 1.7771000 -0.8076210
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- 9 0.5365460 1.4513640
- 10 0.2710670 0.5601930
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-P 12
- 1 53.1489000 0.0046160
- 2 33.1807000 -0.0212600
- 3 20.7203000 0.0324680
- 4 12.9411000 0.0409210
- 5 8.0825100 0.0091310
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- 8 0.9950100 -2.6418560
- 9 0.5365460 -1.2075110
- 10 0.2710670 2.5945410
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- 12 0.0586070 -0.4631340
-P 12
- 1 53.1489000 0.0465730
- 2 33.1807000 -0.2446060
- 3 20.7203000 0.7206110
- 4 12.9411000 -1.5722170
- 5 8.0825100 2.1856100
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-P 1
- 1 0.0264540 1.0000000
-P 1
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-D 10
- 1 43.8130000 0.0001190
- 2 19.8991000 -0.0011270
- 3 12.4262000 0.0081710
- 4 5.6402700 -0.0616520
- 5 1.8794500 0.1618800
- 6 1.0692500 0.2756330
- 7 0.5995540 0.3042190
- 8 0.3259080 0.2590940
- 9 0.1707020 0.1672860
- 10 0.0861840 0.0688650
-D 10
- 1 43.8130000 -0.0001920
- 2 19.8991000 0.0016040
- 3 12.4262000 -0.0098070
- 4 5.6402700 0.0722610
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diff --git a/data/basis/aug-cc-pv5z_ecp_ccecp b/data/basis/aug-cc-pv5z_ecp_ccecp
new file mode 100644
index 00000000..15aa4d72
--- /dev/null
+++ b/data/basis/aug-cc-pv5z_ecp_ccecp
@@ -0,0 +1,4459 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
+
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+MAGNESIUM
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+ 1 51.711283 0.00001300
+ 2 22.892200 -0.00007900
+ 3 10.134207 0.00038800
+ 4 4.486338 -0.00555700
+ 5 1.986068 0.04709800
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+ 8 0.172306 0.23765800
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+ 3 3.703836 0.00057800
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+H 1
+ 1 0.375278 1.00000000
+
+$END
diff --git a/data/basis/aug-cc-pv6z b/data/basis/aug-cc-pv6z
index 7b1ae494..c8d07db7 100644
--- a/data/basis/aug-cc-pv6z
+++ b/data/basis/aug-cc-pv6z
@@ -1,1519 +1,1782 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: aug-cc-pV6Z
+! Description: aug-cc-pV6Z
+! Role: orbital
+! Version: 1 (Data from ccRepo/Grant Hill)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
-S 5
- 1 1776.7755600 0.0000440
- 2 254.0177120 0.0003720
- 3 54.6980390 0.0020940
- 4 15.0183440 0.0088630
- 5 4.91507800 0.0305400
+S 10
+1 1.776776E+03 4.400000E-05
+2 2.540177E+02 3.720000E-04
+3 5.469804E+01 2.094000E-03
+4 1.501834E+01 8.863000E-03
+5 4.915078E+00 3.054000E-02
+6 1.794924E+00 9.034200E-02
+7 7.107160E-01 2.132390E-01
+8 3.048020E-01 3.523500E-01
+9 1.380460E-01 3.396570E-01
+10 6.215700E-02 1.073300E-01
S 1
- 1 1.79492400 1.0000000
+1 1.794924E+00 1.000000E+00
S 1
- 1 0.71071600 1.0000000
+1 7.107160E-01 1.000000E+00
S 1
- 1 0.30480200 1.0000000
+1 3.048020E-01 1.000000E+00
S 1
- 1 0.13804600 1.0000000
+1 1.380460E-01 1.000000E+00
S 1
- 1 0.06215700 1.0000000
+1 6.215700E-02 1.000000E+00
S 1
- 1 0.0189000 1.0000000
+1 0.0189 1.0000
P 1
- 1 8.6490000 1.0000000
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P 1
- 1 3.4300000 1.0000000
+1 3.430000E+00 1.000000E+00
P 1
- 1 1.3600000 1.0000000
+1 1.360000E+00 1.000000E+00
P 1
- 1 0.5390000 1.0000000
+1 5.390000E-01 1.000000E+00
P 1
- 1 0.2140000 1.0000000
+1 2.140000E-01 1.000000E+00
P 1
- 1 0.0670000 1.0000000
+1 0.0670 1.0000
D 1
- 1 4.4530000 1.0000000
+1 4.453000E+00 1.000000E+00
D 1
- 1 1.9580000 1.0000000
+1 1.958000E+00 1.000000E+00
D 1
- 1 0.8610000 1.0000000
+1 8.610000E-01 1.000000E+00
D 1
- 1 0.3780000 1.0000000
+1 3.780000E-01 1.000000E+00
D 1
- 1 0.1260000 1.0000000
+1 0.1260 1.0000
F 1
- 1 4.1000000 1.0000000
+1 4.100000E+00 1.000000E+00
F 1
- 1 1.7800000 1.0000000
+1 1.780000E+00 1.000000E+00
F 1
- 1 0.7730000 1.0000000
+1 7.730000E-01 1.000000E+00
F 1
- 1 0.2450000 1.0000000
+1 0.2450 1.0000
G 1
- 1 3.1990000 1.0000000
+1 3.199000E+00 1.000000E+00
G 1
- 1 1.3260000 1.0000000
+1 1.326000E+00 1.000000E+00
G 1
- 1 0.4070000 1.0000000
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H 1
- 1 2.6530000 1.0000000
+1 2.653000E+00 1.0000000
H 1
- 1 0.6820000 1.0000000
+1 0.6820 1.0000
HELIUM
-S 5
- 1 4785.0000000 0.0000006
- 2 717.0000000 0.0000047
- 3 163.2000000 0.0000244
- 4 46.2600000 0.0001012
- 5 15.1000000 0.0003486
+S 10
+1 4.785000E+03 6.000000E-07
+2 7.170000E+02 4.700000E-06
+3 1.632000E+02 2.440000E-05
+4 4.626000E+01 1.012000E-04
+5 1.510000E+01 3.486000E-04
+6 5.437000E+00 9.841000E-04
+7 2.088000E+00 2.163100E-03
+8 8.297000E-01 3.490500E-03
+9 3.366000E-01 3.466000E-03
+10 1.369000E-01 1.151900E-03
S 1
- 1 5.4370000 1.0000000
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S 1
- 1 2.0880000 1.0000000
+1 2.088000E+00 1.000000E+00
S 1
- 1 0.8297000 1.0000000
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S 1
- 1 0.3366000 1.0000000
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S 1
- 1 0.1369000 1.0000000
+1 1.369000E-01 1.000000E+00
S 1
- 1 0.0447300 1.0000000
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P 1
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P 1
- 1 0.9840000 1.0000000
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P 1
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P 1
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P 1
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P 1
- 1 0.1280000 1.0000000
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D 1
- 1 0.7470000 1.0000000
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D 1
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D 1
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D 1
- 1 12.4980000 1.0000000
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D 1
- 1 0.2410000 1.0000000
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F 1
- 1 1.2920000 1.0000000
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F 1
- 1 3.4620000 1.0000000
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F 1
- 1 9.2760000 1.0000000
+1 1.292000E+00 1.000000E+00
F 1
- 1 0.4070000 1.0000000
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G 1
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G 1
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G 1
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H 1
- 1 4.1590000 1.0000000
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H 1
- 1 1.0160000 1.0000000
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BORON
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- 4 2030.0000000 0.00100570
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- 6 239.2000000 0.01173628
- 7 93.2600000 0.03380702
- 8 38.6400000 0.08556593
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- 10 7.5410000 0.30583760
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-S 11
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- 3 7169.0000000 -0.00004819
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- 5 662.5000000 -0.00073917
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- 8 38.6400000 -0.01811594
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- 11 3.4820000 -0.12123181
+S 16
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+6 2.392000E+02 1.173628E-02
+7 9.326000E+01 3.380702E-02
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+13 6.270000E-01 1.721834E-02
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+15 1.310000E-01 1.017480E-03
+16 5.815000E-02 -1.848300E-04
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+6 2.392000E+02 -2.386030E-03
+7 9.326000E+01 -6.986540E-03
+8 3.864000E+01 -1.811594E-02
+9 1.678000E+01 -4.123129E-02
+10 7.541000E+00 -7.781353E-02
+11 3.482000E+00 -1.212318E-01
+12 1.618000E+00 -1.084302E-01
+13 6.270000E-01 1.101651E-01
+14 2.934000E-01 4.192185E-01
+15 1.310000E-01 4.725292E-01
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S 1
- 1 1.6180000 1.0000000
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S 1
- 1 0.6270000 1.0000000
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S 1
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S 1
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S 1
- 1 0.0581500 1.0000000
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S 1
- 1 0.0230000 1.0000000
-P 5
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- 2 45.6400000 0.00114741
- 3 14.7500000 0.00584793
- 4 5.5030000 0.02117091
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+1 0.02300 1.0000
+P 10
+1 1.925000E+02 1.349000E-04
+2 4.564000E+01 1.147410E-03
+3 1.475000E+01 5.847930E-03
+4 5.503000E+00 2.117091E-02
+5 2.222000E+00 6.266872E-02
+6 9.590000E-01 1.530276E-01
+7 4.314000E-01 2.779789E-01
+8 1.969000E-01 3.588891E-01
+9 9.033000E-02 2.795015E-01
+10 4.066000E-02 7.532647E-02
P 1
- 1 0.9590000 1.0000000
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P 1
- 1 0.4314000 1.0000000
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P 1
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P 1
- 1 0.0903300 1.0000000
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P 1
- 1 0.0406600 1.0000000
+1 4.066000E-02 1.000000E+00
P 1
- 1 0.0136500 1.0000000
+1 0.01365 1.0000
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\ No newline at end of file
diff --git a/data/basis/aug-cc-pv_5+d_z b/data/basis/aug-cc-pv_5+d_z
deleted file mode 100644
index a50b099d..00000000
--- a/data/basis/aug-cc-pv_5+d_z
+++ /dev/null
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diff --git a/data/basis/aug-cc-pv_6+d_z b/data/basis/aug-cc-pv_6+d_z
deleted file mode 100644
index 96c9beb7..00000000
--- a/data/basis/aug-cc-pv_6+d_z
+++ /dev/null
@@ -1,835 +0,0 @@
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diff --git a/data/basis/aug-cc-pv_d+d_z b/data/basis/aug-cc-pv_d+d_z
deleted file mode 100644
index 1c969307..00000000
--- a/data/basis/aug-cc-pv_d+d_z
+++ /dev/null
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diff --git a/data/basis/aug-cc-pv_q+d_z b/data/basis/aug-cc-pv_q+d_z
deleted file mode 100644
index 7c62b9c5..00000000
--- a/data/basis/aug-cc-pv_q+d_z
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diff --git a/data/basis/aug-cc-pv_t+d_z b/data/basis/aug-cc-pv_t+d_z
deleted file mode 100644
index 7b17553e..00000000
--- a/data/basis/aug-cc-pv_t+d_z
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-P 7
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-P 1
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-P 1
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-D 1
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-D 1
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-D 1
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-F 1
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-S 13
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-S 13
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-S 1
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-S 1
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-P 7
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-P 7
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-P 1
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-P 1
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-P 1
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-D 1
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-D 1
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-D 1
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-D 1
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-F 1
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-F 1
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-
-ARGON
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-S 13
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-S 13
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-S 1
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-S 1
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-S 1
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-P 7
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-P 7
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- 3 57.5000000 -0.255494E-01
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- 5 8.3880000 -0.141133E+00
- 6 3.4160000 -0.932768E-01
- 7 0.4523000 0.562450E+00
-P 1
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-P 1
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-P 1
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-D 1
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-D 1
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-D 1
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-D 1
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-F 1
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-F 1
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-
-
diff --git a/data/basis/aug-cc-pvdz b/data/basis/aug-cc-pvdz
index 6ba22f17..766f3f08 100644
--- a/data/basis/aug-cc-pvdz
+++ b/data/basis/aug-cc-pvdz
@@ -1,3489 +1,3719 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: aug-cc-pVDZ
+! Description: aug-cc-pVDZ
+! Role: orbital
+! Version: 1 (Data from ccRepo/Grant Hill)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
-S 3
- 1 13.0100000 0.0196850
- 2 1.9620000 0.1379770
- 3 0.4446000 0.4781480
+S 4
+1 1.301000E+01 1.968500E-02
+2 1.962000E+00 1.379770E-01
+3 4.446000E-01 4.781480E-01
+4 1.220000E-01 5.012400E-01
S 1
- 1 0.1220000 1.0000000
+1 1.220000E-01 1.000000E+00
S 1
- 1 0.0297400 1.0000000
+1 0.0297400 1.0000000
P 1
- 1 0.7270000 1.0000000
+1 7.270000E-01 1.0000000
P 1
- 1 0.1410000 1.0000000
+1 0.1410000 1.0000000
HELIUM
-S 3
- 1 38.3600000 0.0238090
- 2 5.7700000 0.1548910
- 3 1.2400000 0.4699870
+S 4
+1 3.836000E+01 2.380900E-02
+2 5.770000E+00 1.548910E-01
+3 1.240000E+00 4.699870E-01
+4 2.976000E-01 5.130270E-01
S 1
- 1 0.2976000 1.0000000
+1 2.976000E-01 1.000000E+00
S 1
- 1 0.0725500 1.0000000
+1 0.0725500 1.0000000
P 1
- 1 1.2750000 1.0000000
+1 1.275000E+00 1.0000000
P 1
- 1 0.2473000 1.0000000
+1 0.2473000 1.0000000
LITHIUM
-S 8
- 1 1469.0000000 0.0007660
- 2 220.5000000 0.0058920
- 3 50.2600000 0.0296710
- 4 14.2400000 0.1091800
- 5 4.5810000 0.2827890
- 6 1.5800000 0.4531230
- 7 0.5640000 0.2747740
- 8 0.0734500 0.0097510
-S 8
- 1 1469.0000000 -0.0001200
- 2 220.5000000 -0.0009230
- 3 50.2600000 -0.0046890
- 4 14.2400000 -0.0176820
- 5 4.5810000 -0.0489020
- 6 1.5800000 -0.0960090
- 7 0.5640000 -0.1363800
- 8 0.0734500 0.5751020
+S 9
+1 1.469000E+03 7.660000E-04
+2 2.205000E+02 5.892000E-03
+3 5.026000E+01 2.967100E-02
+4 1.424000E+01 1.091800E-01
+5 4.581000E+00 2.827890E-01
+6 1.580000E+00 4.531230E-01
+7 5.640000E-01 2.747740E-01
+8 7.345000E-02 9.751000E-03
+9 2.805000E-02 -3.180000E-03
+S 9
+1 1.469000E+03 -1.200000E-04
+2 2.205000E+02 -9.230000E-04
+3 5.026000E+01 -4.689000E-03
+4 1.424000E+01 -1.768200E-02
+5 4.581000E+00 -4.890200E-02
+6 1.580000E+00 -9.600900E-02
+7 5.640000E-01 -1.363800E-01
+8 7.345000E-02 5.751020E-01
+9 2.805000E-02 5.176610E-01
S 1
- 1 0.0280500 1.0000000
+1 2.805000E-02 1.000000E+00
S 1
- 1 0.0086400 1.0000000
-P 3
- 1 1.5340000 0.0227840
- 2 0.2749000 0.1391070
- 3 0.0736200 0.5003750
+1 8.600000E-03 1.000000E+00
+P 4
+1 1.534000E+00 2.278400E-02
+2 2.749000E-01 1.391070E-01
+3 7.362000E-02 5.003750E-01
+4 2.403000E-02 5.084740E-01
P 1
- 1 0.0240300 1.0000000
+1 2.403000E-02 1.000000E+00
P 1
- 1 0.0057900 1.0000000
+1 5.800000E-03 1.000000E+00
D 1
- 1 0.1239000 1.0000000
+1 1.144000E-01 1.0000000
D 1
- 1 0.0725000 1.0000000
+1 7.330000E-02 1.000000E+00
BERYLLIUM
-S 8
- 1 2940.0000000 0.0006800
- 2 441.2000000 0.0052360
- 3 100.5000000 0.0266060
- 4 28.4300000 0.0999930
- 5 9.1690000 0.2697020
- 6 3.1960000 0.4514690
- 7 1.1590000 0.2950740
- 8 0.1811000 0.0125870
-S 8
- 1 2940.0000000 -0.0001230
- 2 441.2000000 -0.0009660
- 3 100.5000000 -0.0048310
- 4 28.4300000 -0.0193140
- 5 9.1690000 -0.0532800
- 6 3.1960000 -0.1207230
- 7 1.1590000 -0.1334350
- 8 0.1811000 0.5307670
+S 9
+1 2.940000E+03 6.800000E-04
+2 4.412000E+02 5.236000E-03
+3 1.005000E+02 2.660600E-02
+4 2.843000E+01 9.999300E-02
+5 9.169000E+00 2.697020E-01
+6 3.196000E+00 4.514690E-01
+7 1.159000E+00 2.950740E-01
+8 1.811000E-01 1.258700E-02
+9 5.890000E-02 -3.756000E-03
+S 9
+1 2.940000E+03 -1.230000E-04
+2 4.412000E+02 -9.660000E-04
+3 1.005000E+02 -4.831000E-03
+4 2.843000E+01 -1.931400E-02
+5 9.169000E+00 -5.328000E-02
+6 3.196000E+00 -1.207230E-01
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S 1
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S 1
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-P 3
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P 1
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P 1
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D 1
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D 1
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BORON
-S 8
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-S 8
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S 1
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S 1
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-P 3
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P 1
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P 1
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D 1
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D 1
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CARBON
-S 8
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- 3 228.0000000 0.0270770
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-S 8
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S 1
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S 1
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-P 3
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P 1
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P 1
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D 1
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D 1
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NITROGEN
-S 8
- 1 9046.0000000 0.0007000
- 2 1357.0000000 0.0053890
- 3 309.3000000 0.0274060
- 4 87.7300000 0.1032070
- 5 28.5600000 0.2787230
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-S 8
- 1 9046.0000000 -0.0001530
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- 4 87.7300000 -0.0245440
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S 1
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S 1
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-P 3
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+P 4
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P 1
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P 1
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D 1
- 1 0.8170000 1.0000000
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D 1
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OXYGEN
-S 8
- 1 11720.0000000 0.0007100
- 2 1759.0000000 0.0054700
- 3 400.8000000 0.0278370
- 4 113.7000000 0.1048000
- 5 37.0300000 0.2830620
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-S 8
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S 1
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S 1
- 1 0.0789600 1.0000000
-P 3
- 1 17.7000000 0.0430180
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P 1
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P 1
- 1 0.0685600 1.0000000
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D 1
- 1 1.1850000 1.0000000
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D 1
- 1 0.3320000 1.0000000
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FLUORINE
-S 8
- 1 14710.0000000 0.0007210
- 2 2207.0000000 0.0055530
- 3 502.8000000 0.0282670
- 4 142.6000000 0.1064440
- 5 46.4700000 0.2868140
- 6 16.7000000 0.4486410
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-S 8
- 1 14710.0000000 -0.0001650
- 2 2207.0000000 -0.0013080
- 3 502.8000000 -0.0064950
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- 5 46.4700000 -0.0736900
- 6 16.7000000 -0.1707760
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+S 9
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S 1
- 1 0.3897000 1.0000000
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S 1
- 1 0.0986300 1.0000000
-P 3
- 1 22.6700000 0.0448780
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+P 4
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P 1
- 1 0.3471000 1.0000000
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P 1
- 1 0.0850200 1.0000000
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D 1
- 1 1.6400000 1.0000000
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D 1
- 1 0.4640000 1.0000000
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NEON
-S 8
- 1 17880.0000000 0.0007380
- 2 2683.0000000 0.0056770
- 3 611.5000000 0.0288830
- 4 173.5000000 0.1085400
- 5 56.6400000 0.2909070
- 6 20.4200000 0.4483240
- 7 7.8100000 0.2580260
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-S 8
- 1 17880.0000000 -0.0001720
- 2 2683.0000000 -0.0013570
- 3 611.5000000 -0.0067370
- 4 173.5000000 -0.0276630
- 5 56.6400000 -0.0762080
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- 7 7.8100000 -0.1070380
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+S 9
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+7 7.810000E+00 2.580260E-01
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+S 9
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S 1
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S 1
- 1 0.1230000 1.0000000
-P 3
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+P 4
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P 1
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P 1
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D 1
- 1 2.2020000 1.0000000
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D 1
- 1 0.6310000 1.0000000
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SODIUM
-S 11
- 1 31700.0000000 0.458878E-03
- 2 4755.0000000 0.355070E-02
- 3 1082.0000000 0.182618E-01
- 4 306.4000000 0.716650E-01
- 5 99.5300000 0.212346E+00
- 6 35.4200000 0.416203E+00
- 7 13.3000000 0.373020E+00
- 8 4.3920000 0.625054E-01
- 9 1.6760000 -0.624532E-02
- 10 0.5889000 0.243374E-02
- 11 0.0564000 -0.442381E-03
-S 11
- 1 31700.0000000 -0.112162E-03
- 2 4755.0000000 -0.868512E-03
- 3 1082.0000000 -0.451330E-02
- 4 306.4000000 -0.181436E-01
- 5 99.5300000 -0.580799E-01
- 6 35.4200000 -0.137653E+00
- 7 13.3000000 -0.193908E+00
- 8 4.3920000 0.858009E-01
- 9 1.6760000 0.604419E+00
- 10 0.5889000 0.441719E+00
- 11 0.0564000 0.130547E-01
-S 11
- 1 31700.0000000 0.170160E-04
- 2 4755.0000000 0.130693E-03
- 3 1082.0000000 0.687784E-03
- 4 306.4000000 0.272359E-02
- 5 99.5300000 0.895529E-02
- 6 35.4200000 0.207832E-01
- 7 13.3000000 0.319380E-01
- 8 4.3920000 -0.191368E-01
- 9 1.6760000 -0.102595E+00
- 10 0.5889000 -0.198945E+00
- 11 0.0564000 0.655952E+00
+S 12
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+5 9.953000E+01 2.123460E-01
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+7 1.330000E+01 3.730200E-01
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+S 12
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+9 1.676000E+00 -1.025950E-01
+10 5.889000E-01 -1.989450E-01
+11 5.640000E-02 6.559520E-01
+12 2.307000E-02 4.311530E-01
S 1
- 1 0.0230700 1.0000000
+1 2.307000E-02 1.000000E+00
S 1
- 1 0.0072500 1.0000000
-P 7
- 1 138.1000000 0.579641E-02
- 2 32.2400000 0.415756E-01
- 3 9.9850000 0.162873E+00
- 4 3.4840000 0.359401E+00
- 5 1.2310000 0.449988E+00
- 6 0.4177000 0.227507E+00
- 7 0.0651300 0.808247E-02
-P 7
- 1 138.1000000 -0.581531E-03
- 2 32.2400000 -0.407306E-02
- 3 9.9850000 -0.167937E-01
- 4 3.4840000 -0.353268E-01
- 5 1.2310000 -0.521971E-01
- 6 0.4177000 -0.168359E-01
- 7 0.0651300 0.434613E+00
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+P 8
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+P 8
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P 1
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P 1
- 1 0.0063300 1.0000000
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D 1
- 1 0.0973000 1.0000000
+1 9.280000E-02 1.0000000
D 1
- 1 0.0468000 1.0000000
+1 4.800000E-02 1.000000E+00
MAGNESIUM
-S 11
- 1 47390.0000000 0.346023E-03
- 2 7108.0000000 0.268077E-02
- 3 1618.0000000 0.138367E-01
- 4 458.4000000 0.551767E-01
- 5 149.3000000 0.169660E+00
- 6 53.5900000 0.364703E+00
- 7 20.7000000 0.406856E+00
- 8 8.3840000 0.135089E+00
- 9 2.5420000 0.490884E-02
- 10 0.8787000 0.286460E-03
- 11 0.1077000 0.264590E-04
-S 11
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- 2 7108.0000000 -0.674725E-03
- 3 1618.0000000 -0.355603E-02
- 4 458.4000000 -0.142154E-01
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- 6 53.5900000 -0.114892E+00
- 7 20.7000000 -0.200676E+00
- 8 8.3840000 -0.341224E-01
- 9 2.5420000 0.570454E+00
- 10 0.8787000 0.542309E+00
- 11 0.1077000 0.218128E-01
-S 11
- 1 47390.0000000 0.169628E-04
- 2 7108.0000000 0.129865E-03
- 3 1618.0000000 0.688831E-03
- 4 458.4000000 0.273533E-02
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CHLORINE
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ARGON
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SCANDIUM
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S 1
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-P 15
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-P 15
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- 2 2.819947E+03 -1.310000E-04
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-P 15
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-P 15
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P 1
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P 1
- 1 1.176000E-02 1.0000000
-D 7
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- 3 6.728700E+00 9.751100E-02
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-D 7
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D 1
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D 1
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F 2
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F 1
- 1 8.266000E-02 1.0000000
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VANADIUM
-S 19
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- 2 4.974356E+05 6.251402E-05
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-S 19
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- 19 5.893800E-02 5.979932E-04
-S 19
- 1 3.321857E+06 9.320648E-07
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-S 19
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- 19 5.893800E-02 5.852999E-01
-S 19
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+S 20
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+S 20
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+S 20
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S 1
- 1 2.694600E-02 1.0000000
+1 2.694600E-02 1.000000E+00
S 1
- 1 1.232000E-02 1.0000000
-P 15
- 1 1.327320E+04 4.300000E-05
- 2 3.142126E+03 3.840000E-04
- 3 1.020588E+03 2.210000E-03
- 4 3.904407E+02 9.678000E-03
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- 13 5.186380E-01 -1.353000E-03
- 14 2.005650E-01 -2.650000E-04
- 15 8.129100E-02 2.900000E-05
-P 15
- 1 1.327320E+04 -1.500000E-05
- 2 3.142126E+03 -1.310000E-04
- 3 1.020588E+03 -7.550000E-04
- 4 3.904407E+02 -3.325000E-03
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- 13 5.186380E-01 2.953460E-01
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- 15 8.129100E-02 -3.824000E-03
-P 15
- 1 1.327320E+04 4.000000E-06
- 2 3.142126E+03 3.200000E-05
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CHROMIUM
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F 1
- 1 2.749000E-01 1.0000000
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COBALT
-S 19
- 1 4.675675E+06 7.979026E-06
- 2 7.001615E+05 6.204071E-05
- 3 1.593373E+05 3.261735E-04
- 4 4.513046E+04 1.375360E-03
- 5 1.472238E+04 4.979997E-03
- 6 5.314222E+03 1.596434E-02
- 7 2.072018E+03 4.552086E-02
- 8 8.586188E+02 1.127385E-01
- 9 3.735497E+02 2.268262E-01
- 10 1.689229E+02 3.203074E-01
- 11 7.829639E+01 2.374021E-01
- 12 3.552123E+01 7.477686E-02
- 13 1.704144E+01 9.581872E-02
- 14 8.173000E+00 9.649911E-02
- 15 3.610318E+00 1.623362E-02
- 16 1.697047E+00 -4.535497E-04
- 17 7.435320E-01 5.113519E-05
- 18 1.583440E-01 -4.174508E-05
- 19 7.503600E-02 4.027577E-05
-S 19
- 1 4.675675E+06 -4.200240E-06
- 2 7.001615E+05 -3.265831E-05
- 3 1.593373E+05 -1.717644E-04
- 4 4.513046E+04 -7.247853E-04
- 5 1.472238E+04 -2.631462E-03
- 6 5.314222E+03 -8.489272E-03
- 7 2.072018E+03 -2.460619E-02
- 8 8.586188E+02 -6.322059E-02
- 9 3.735497E+02 -1.381957E-01
- 10 1.689229E+02 -2.340680E-01
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- 12 3.552123E+01 3.035312E-02
- 13 1.704144E+01 5.101341E-01
- 14 8.173000E+00 4.974939E-01
- 15 3.610318E+00 8.970746E-02
- 16 1.697047E+00 -5.941034E-03
- 17 7.435320E-01 2.175362E-04
- 18 1.583440E-01 -5.480155E-04
- 19 7.503600E-02 4.525804E-04
-S 19
- 1 4.675675E+06 9.592692E-07
- 2 7.001615E+05 7.461851E-06
- 3 1.593373E+05 3.923137E-05
- 4 4.513046E+04 1.657706E-04
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- 8 8.586188E+02 1.512984E-02
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- 13 1.704144E+01 -3.062663E-01
- 14 8.173000E+00 -4.566429E-01
- 15 3.610318E+00 1.378169E-01
- 16 1.697047E+00 7.193676E-01
- 17 7.435320E-01 3.992579E-01
- 18 1.583440E-01 2.079933E-02
- 19 7.503600E-02 -7.820663E-03
-S 19
- 1 4.675675E+06 -2.028840E-07
- 2 7.001615E+05 -1.577580E-06
- 3 1.593373E+05 -8.298813E-06
- 4 4.513046E+04 -3.504154E-05
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- 17 7.435320E-01 -2.381360E-01
- 18 1.583440E-01 2.650788E-01
- 19 7.503600E-02 5.722774E-01
-S 19
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- 2 7.001615E+05 -3.068788E-06
- 3 1.593373E+05 -1.564826E-05
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- 16 1.697047E+00 -8.829353E-01
- 17 7.435320E-01 2.143530E-01
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- 19 7.503600E-02 -7.140037E-01
+S 20
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+S 20
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+S 20
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+S 20
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+S 20
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S 1
- 1 3.309100E-02 1.0000000
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S 1
- 1 1.459000E-02 1.0000000
-P 15
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- 2 4.560986E+03 3.690000E-04
- 3 1.481436E+03 2.128000E-03
- 4 5.668671E+02 9.372000E-03
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- 8 2.608361E+01 3.337220E-01
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- 12 1.648766E+00 -2.024000E-03
- 13 7.762820E-01 -1.697000E-03
- 14 2.980030E-01 -2.800000E-04
- 15 1.136180E-01 2.600000E-05
-P 15
- 1 1.926778E+04 -1.500000E-05
- 2 4.560986E+03 -1.310000E-04
- 3 1.481436E+03 -7.580000E-04
- 4 5.668671E+02 -3.363000E-03
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- 13 7.762820E-01 2.797930E-01
- 14 2.980030E-01 4.477600E-02
- 15 1.136180E-01 -3.151000E-03
-P 15
- 1 1.926778E+04 -3.000000E-06
- 2 4.560986E+03 -2.900000E-05
- 3 1.481436E+03 -1.670000E-04
- 4 5.668671E+02 -7.420000E-04
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- 13 7.762820E-01 7.180800E-02
- 14 2.980030E-01 -2.216580E-01
- 15 1.136180E-01 -5.710250E-01
-P 15
- 1 1.926778E+04 5.000000E-06
- 2 4.560986E+03 4.500000E-05
- 3 1.481436E+03 2.550000E-04
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P 1
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-D 7
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-D 7
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D 1
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D 1
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F 2
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F 1
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NICKEL
-S 19
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- 2 7.556142E+05 6.382884E-05
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-S 19
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-S 19
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S 1
- 1 1.572000E-02 1.0000000
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- 4 6.696653E+02 9.197000E-03
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-P 15
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- 4 6.696653E+02 -3.359000E-03
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-P 15
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- 4 6.696653E+02 6.560000E-04
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-P 15
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P 1
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P 1
- 1 1.545000E-02 1.0000000
-D 7
- 1 1.738970E+02 2.700000E-03
- 2 5.188690E+01 2.090900E-02
- 3 1.934190E+01 8.440800E-02
- 4 7.975720E+00 2.139990E-01
- 5 3.398230E+00 3.359800E-01
- 6 1.409320E+00 3.573010E-01
- 7 5.488580E-01 2.645780E-01
-D 7
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- 2 5.188690E+01 -2.607900E-02
- 3 1.934190E+01 -1.082310E-01
- 4 7.975720E+00 -2.822170E-01
- 5 3.398230E+00 -3.471900E-01
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D 1
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D 1
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F 2
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F 1
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ZINC
-S 19
- 1 5.820021E+06 8.549241E-06
- 2 8.715234E+05 6.647410E-05
- 3 1.983350E+05 3.494962E-04
- 4 5.617631E+04 1.473832E-03
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- 9 4.651045E+02 2.476589E-01
- 10 2.104130E+02 3.582431E-01
- 11 9.761629E+01 2.798174E-01
- 12 4.438020E+01 6.857491E-02
- 13 2.142308E+01 -1.311092E-03
- 14 1.030891E+01 1.914001E-03
- 15 4.553645E+00 -8.759220E-04
- 16 2.132821E+00 3.740096E-04
- 17 9.296970E-01 -1.401399E-04
- 18 1.921470E-01 4.757132E-05
- 19 8.759500E-02 -3.642711E-05
-S 19
- 1 5.820021E+06 -2.640069E-06
- 2 8.715234E+05 -2.052720E-05
- 3 1.983350E+05 -1.079859E-04
- 4 5.617631E+04 -4.558577E-04
- 5 1.832582E+04 -1.657758E-03
- 6 6.614955E+03 -5.368492E-03
- 7 2.579199E+03 -1.571249E-02
- 8 1.068849E+03 -4.122558E-02
- 9 4.651045E+02 -9.406459E-02
- 10 2.104130E+02 -1.719954E-01
- 11 9.761629E+01 -1.958523E-01
- 12 4.438020E+01 4.532907E-02
- 13 2.142308E+01 5.244442E-01
- 14 1.030891E+01 5.006142E-01
- 15 4.553645E+00 8.945527E-02
- 16 2.132821E+00 -2.146262E-03
- 17 9.296970E-01 2.112113E-03
- 18 1.921470E-01 -4.133980E-04
- 19 8.759500E-02 3.209752E-04
-S 19
- 1 5.820021E+06 9.967103E-07
- 2 8.715234E+05 7.754163E-06
- 3 1.983350E+05 4.076019E-05
- 4 5.617631E+04 1.722811E-04
- 5 1.832582E+04 6.259370E-04
- 6 6.614955E+03 2.032855E-03
- 7 2.579199E+03 5.954646E-03
- 8 1.068849E+03 1.576640E-02
- 9 4.651045E+02 3.637638E-02
- 10 2.104130E+02 6.892343E-02
- 11 9.761629E+01 8.238093E-02
- 12 4.438020E+01 -2.011360E-02
- 13 2.142308E+01 -3.252526E-01
- 14 1.030891E+01 -4.602899E-01
- 15 4.553645E+00 1.635546E-01
- 16 2.132821E+00 7.297118E-01
- 17 9.296970E-01 3.769751E-01
- 18 1.921470E-01 1.433224E-02
- 19 8.759500E-02 -6.671210E-03
-S 19
- 1 5.820021E+06 1.995818E-07
- 2 8.715234E+05 1.552973E-06
- 3 1.983350E+05 8.161259E-06
- 4 5.617631E+04 3.450747E-05
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- 6 6.614955E+03 4.072990E-04
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- 16 2.132821E+00 2.150027E-01
- 17 9.296970E-01 2.220163E-01
- 18 1.921470E-01 -3.114776E-01
- 19 8.759500E-02 -5.693429E-01
-S 19
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- 2 8.715234E+05 -4.336894E-06
- 3 1.983350E+05 -2.197572E-05
- 4 5.617631E+04 -9.747392E-05
- 5 1.832582E+04 -3.331615E-04
- 6 6.614955E+03 -1.166192E-03
- 7 2.579199E+03 -3.119308E-03
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- 9 4.651045E+02 -1.855471E-02
- 10 2.104130E+02 -4.281189E-02
- 11 9.761629E+01 -3.571095E-02
- 12 4.438020E+01 -1.638350E-02
- 13 2.142308E+01 2.644664E-01
- 14 1.030891E+01 2.086588E-01
- 15 4.553645E+00 -1.774382E-02
- 16 2.132821E+00 -1.353873E+00
- 17 9.296970E-01 8.182926E-01
- 18 1.921470E-01 1.695036E+00
- 19 8.759500E-02 -1.388656E+00
+S 20
+1 5.820021E+06 8.549241E-06
+2 8.715234E+05 6.647410E-05
+3 1.983350E+05 3.494962E-04
+4 5.617631E+04 1.473832E-03
+5 1.832582E+04 5.338330E-03
+6 6.614955E+03 1.712708E-02
+7 2.579199E+03 4.894085E-02
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+9 4.651045E+02 2.476589E-01
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+20 3.770200E-02 1.153248E-05
+S 20
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+$END
\ No newline at end of file
diff --git a/data/basis/aug-cc-pvdz-pp b/data/basis/aug-cc-pvdz-pp
deleted file mode 100644
index e7166efa..00000000
--- a/data/basis/aug-cc-pvdz-pp
+++ /dev/null
@@ -1,2458 +0,0 @@
-COPPER
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-S 1
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-P 1
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-P 1
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-D 5
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-D 5
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- 2 19.1121000 -0.1282740
- 3 6.9528800 -0.3627970
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-D 1
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-D 1
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-F 1
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-F 1
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-ZINC
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- 3 39.5791000 0.0623540
- 4 11.9173000 -0.4148790
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- 6 1.0301900 0.4589960
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-S 7
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-S 1
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-P 6
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-P 1
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-P 1
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-D 5
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- 5 1.1470300 0.3878340
-D 5
- 1 71.2766000 -0.0225160
- 2 22.7604000 -0.1333030
- 3 8.3236900 -0.3932530
- 4 3.1687500 -0.3512140
- 5 1.1470300 0.4061710
-D 1
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-D 1
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-F 1
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-F 1
- 1 1.0870000 1.0000000
-
-GALLIUM
-S 6
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- 3 29.8118000 0.1189640
- 4 14.2207000 -0.4617230
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- 6 1.1335300 0.4472020
-S 6
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- 2 420.6640000 -0.0006140
- 3 29.8118000 -0.0310690
- 4 14.2207000 0.1267840
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- 6 1.1335300 -0.2754710
-S 1
- 1 0.2072200 1.0000000
-S 1
- 1 0.0732510 1.0000000
-S 1
- 1 0.0222000 1.0000000
-P 6
- 1 109.6240000 0.0021010
- 2 21.0855000 -0.0801960
- 3 4.9226000 0.3964150
- 4 2.1559100 0.5190760
- 5 0.9019130 0.2075200
- 6 0.2020040 0.0078250
-P 6
- 1 109.6240000 -0.0002880
- 2 21.0855000 0.0135550
- 3 4.9226000 -0.0736290
- 4 2.1559100 -0.1208600
- 5 0.9019130 -0.0019600
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-P 1
- 1 0.0574620 1.0000000
-P 1
- 1 0.0145000 1.0000000
-D 6
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- 2 27.6822000 0.0856210
- 3 10.1760000 0.2483360
- 4 3.9220800 0.4014140
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-D 1
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-D 1
- 1 0.0514000 1.0000000
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-GERMANIUM
-S 6
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- 2 390.0300000 0.0035950
- 3 34.2279000 0.1001260
- 4 15.1072000 -0.4349590
- 5 2.9277400 0.7355000
- 6 1.2715900 0.4585920
-S 6
- 1 2611.7400000 -0.0002010
- 2 390.0300000 -0.0011760
- 3 34.2279000 -0.0291870
- 4 15.1072000 0.1340270
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-S 1
- 1 0.2624970 1.0000000
-S 1
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-S 1
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-P 6
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- 3 5.3689700 0.3986760
- 4 2.3602500 0.5230260
- 5 1.0045800 0.1984560
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-P 6
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- 2 22.6697000 0.0166580
- 3 5.3689700 -0.0917910
- 4 2.3602500 -0.1485590
- 5 1.0045800 0.0003080
- 6 0.2608400 0.5385500
-P 1
- 1 0.0792270 1.0000000
-P 1
- 1 0.0232000 1.0000000
-D 6
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- 2 32.0078000 0.0811490
- 3 11.8456000 0.2432460
- 4 4.6277200 0.4014740
- 5 1.7584400 0.4024370
- 6 0.6091920 0.1785400
-D 1
- 1 0.2425000 1.0000000
-D 1
- 1 0.0780000 1.0000000
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-ARSENIC
-S 6
- 1 2542.8100000 0.0011370
- 2 381.1690000 0.0060550
- 3 40.2342000 0.0841250
- 4 16.1217000 -0.4052850
- 5 3.2018900 0.7129260
- 6 1.4209600 0.4733760
-S 6
- 1 2542.8100000 -0.0003900
- 2 381.1690000 -0.0021900
- 3 40.2342000 -0.0268530
- 4 16.1217000 0.1368780
- 5 3.2018900 -0.3204570
- 6 1.4209600 -0.3373910
-S 1
- 1 0.3214430 1.0000000
-S 1
- 1 0.1167350 1.0000000
-S 1
- 1 0.0370000 1.0000000
-P 6
- 1 99.5349000 0.0038570
- 2 24.1195000 -0.0851010
- 3 5.8419600 0.4047620
- 4 2.5601000 0.5314780
- 5 1.0930800 0.1840120
- 6 0.3184240 0.0057640
-P 6
- 1 99.5349000 -0.0007720
- 2 24.1195000 0.0199410
- 3 5.8419600 -0.1072100
- 4 2.5601000 -0.1722590
- 5 1.0930800 0.0087610
- 6 0.3184240 0.5697440
-P 1
- 1 0.1009720 1.0000000
-P 1
- 1 0.0308000 1.0000000
-D 6
- 1 113.5090000 0.0119800
- 2 36.8872000 0.0795440
- 3 13.6893000 0.2367550
- 4 5.3896400 0.4015340
- 5 2.0804600 0.4066860
- 6 0.7375680 0.1731620
-D 1
- 1 0.3078000 1.0000000
-D 1
- 1 0.1000000 1.0000000
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-SELENIUM
-S 6
- 1 2609.7204000 0.0018290
- 2 391.5228000 0.0097060
- 3 48.2893000 0.0716060
- 4 16.8019000 -0.3839800
- 5 3.5149000 0.6919260
- 6 1.5894000 0.4918930
-S 6
- 1 2609.7204000 -0.0006940
- 2 391.5228000 -0.0038660
- 3 48.2893000 -0.0248390
- 4 16.8019000 0.1402070
- 5 3.5149000 -0.3422800
- 6 1.5894000 -0.3645980
-S 1
- 1 0.3830000 1.0000000
-S 1
- 1 0.1399000 1.0000000
-S 1
- 1 0.0433000 1.0000000
-P 6
- 1 100.0192000 0.0047610
- 2 25.8909000 -0.0848990
- 3 6.2093000 0.4286550
- 4 2.6613000 0.5430600
- 5 1.0929000 0.1492830
- 6 0.3597000 0.0010710
-P 6
- 1 100.0192000 -0.0010580
- 2 25.8909000 0.0217090
- 3 6.2093000 -0.1262430
- 4 2.6613000 -0.1935450
- 5 1.0929000 0.0473730
- 6 0.3597000 0.5918060
-P 1
- 1 0.1137000 1.0000000
-P 1
- 1 0.0345000 1.0000000
-D 6
- 1 128.5080000 0.0110110
- 2 41.5212000 0.0778560
- 3 15.5182000 0.2328190
- 4 6.1608200 0.4017880
- 5 2.4113400 0.4089460
- 6 0.8719360 0.1680930
-D 1
- 1 0.3656000 1.0000000
-D 1
- 1 0.1260000 1.0000000
-
-BROMINE
-S 6
- 1 2808.6000000 0.0016060
- 2 421.1800000 0.0083930
- 3 50.3457000 0.0695780
- 4 17.9133000 -0.3899080
- 5 3.8053100 0.6944970
- 6 1.7496800 0.4913540
-S 6
- 1 2808.6000000 -0.0006350
- 2 421.1800000 -0.0034920
- 3 50.3457000 -0.0251950
- 4 17.9133000 0.1501130
- 5 3.8053100 -0.3662260
- 6 1.7496800 -0.3834220
-S 1
- 1 0.4485550 1.0000000
-S 1
- 1 0.1644980 1.0000000
-S 1
- 1 0.0502000 1.0000000
-P 6
- 1 105.7520000 0.0053410
- 2 27.6368000 -0.0830840
- 3 6.5965600 0.4477660
- 4 2.7852200 0.5506170
- 5 1.0781200 0.1235000
- 6 0.3935370 -0.0037710
-P 6
- 1 105.7520000 -0.0013080
- 2 27.6368000 0.0229210
- 3 6.5965600 -0.1450290
- 4 2.7852200 -0.2090370
- 5 1.0781200 0.0937300
- 6 0.3935370 0.6050210
-P 1
- 1 0.1274690 1.0000000
-P 1
- 1 0.0394000 1.0000000
-D 6
- 1 143.8650000 0.0102370
- 2 46.1163000 0.0760830
- 3 17.3694000 0.2298070
- 4 6.9510700 0.4033470
- 5 2.7560700 0.4097280
- 6 1.0117800 0.1627900
-D 1
- 1 0.4291000 1.0000000
-D 1
- 1 0.1548000 1.0000000
-
-KRYPTON
-S 6
- 1 2953.7500000 0.0024390
- 2 443.1400000 0.0128680
- 3 60.2268000 0.0634630
- 4 18.2113000 -0.3849140
- 5 4.2286600 0.6677030
- 6 1.9670300 0.5244550
-S 6
- 1 2953.7500000 -0.0010480
- 2 443.1400000 -0.0058030
- 3 60.2268000 -0.0245890
- 4 18.2113000 0.1562020
- 5 4.2286600 -0.3742040
- 6 1.9670300 -0.4126360
-S 1
- 1 0.5141110 1.0000000
-S 1
- 1 0.1898500 1.0000000
-S 1
- 1 0.0571000 1.0000000
-P 6
- 1 111.0130000 0.0060670
- 2 29.1923000 -0.0832390
- 3 7.0812000 0.4575930
- 4 2.9808900 0.5551010
- 5 1.1049100 0.1106640
- 6 0.4287160 -0.0078940
-P 6
- 1 111.0130000 -0.0016020
- 2 29.1923000 0.0243160
- 3 7.0812000 -0.1594620
- 4 2.9808900 -0.2199440
- 5 1.1049100 0.1369710
- 6 0.4287160 0.6096080
-P 1
- 1 0.1428910 1.0000000
-P 1
- 1 0.0443000 1.0000000
-D 6
- 1 159.6040000 0.0096730
- 2 50.7517000 0.0749540
- 3 19.2789000 0.2275310
- 4 7.7583600 0.4035260
- 5 3.1064900 0.4110820
- 6 1.1555800 0.1588670
-D 1
- 1 0.5000000 1.0000000
-D 1
- 1 0.1836000 1.0000000
-
-YTTRIUM
-S 7
- 1 29.2935000 0.0066660
- 2 16.6827000 -0.0497340
- 3 10.4235000 0.1315590
- 4 3.0952600 -0.5243820
- 5 0.7079710 0.7863790
- 6 0.3225670 0.4639580
- 7 0.0690850 0.0204860
-S 7
- 1 29.2935000 -0.0013580
- 2 16.6827000 0.0123920
- 3 10.4235000 -0.0375720
- 4 3.0952600 0.1741090
- 5 0.7079710 -0.3385090
- 6 0.3225670 -0.3354170
- 7 0.0690850 0.6581470
-S 7
- 1 29.2935000 0.0112420
- 2 16.6827000 -0.0574010
- 3 10.4235000 0.1106480
- 4 3.0952600 -0.3769430
- 5 0.7079710 1.2026360
- 6 0.3225670 -0.4875820
- 7 0.0690850 -1.8636390
-S 1
- 1 0.0274150 1.0000000
-S 1
- 1 0.0109000 1.0000000
-P 6
- 1 9.0271500 0.0203960
- 2 4.0242700 -0.1536620
- 3 0.9906740 0.4320820
- 4 0.4727970 0.4983480
- 5 0.2197340 0.1957420
- 6 0.0800880 0.0140830
-P 6
- 1 9.0271500 -0.0056190
- 2 4.0242700 0.0465110
- 3 0.9906740 -0.1495270
- 4 0.4727970 -0.2243370
- 5 0.2197340 -0.0114700
- 6 0.0800880 0.6364970
-P 6
- 1 9.0271500 0.0111310
- 2 4.0242700 -0.0963010
- 3 0.9906740 0.2986850
- 4 0.4727970 0.8892190
- 5 0.2197340 -1.4854780
- 6 0.0800880 -0.1131120
-P 1
- 1 0.0306400 1.0000000
-P 1
- 1 0.0117000 1.0000000
-D 5
- 1 4.3045000 -0.0043910
- 2 1.3201900 0.1196820
- 3 0.5614050 0.2962740
- 4 0.2267020 0.3908730
- 5 0.0879490 0.3539610
-D 5
- 1 4.3045000 0.0044330
- 2 1.3201900 -0.1499100
- 3 0.5614050 -0.3732930
- 4 0.2267020 -0.3129870
- 5 0.0879490 0.4218970
-D 1
- 1 0.0323050 1.0000000
-D 1
- 1 0.0119000 1.0000000
-F 1
- 1 0.2028000 1.0000000
-F 1
- 1 0.0484000 1.0000000
-
-ZIRCONIUM
-S 7
- 1 53.4460000 0.0014860
- 2 17.0981000 -0.0365920
- 3 10.6875000 0.1321550
- 4 3.3913400 -0.5464540
- 5 0.7884750 0.8022910
- 6 0.3599820 0.4583040
- 7 0.0777920 0.0203880
-S 7
- 1 53.4460000 -0.0003080
- 2 17.0981000 0.0096310
- 3 10.6875000 -0.0390430
- 4 3.3913400 0.1847170
- 5 0.7884750 -0.3584690
- 6 0.3599820 -0.3208280
- 7 0.0777920 0.6560480
-S 7
- 1 53.4460000 0.0028110
- 2 17.0981000 -0.0412920
- 3 10.6875000 0.1148910
- 4 3.3913400 -0.4348090
- 5 0.7884750 1.4174320
- 6 0.3599820 -0.7286190
- 7 0.0777920 -1.6769590
-S 1
- 1 0.0302340 1.0000000
-S 1
- 1 0.0118000 1.0000000
-P 6
- 1 9.9011600 0.0214360
- 2 4.4181900 -0.1604130
- 3 1.0931000 0.4543260
- 4 0.5187860 0.4991190
- 5 0.2363630 0.1777830
- 6 0.0847070 0.0104040
-P 6
- 1 9.9011600 -0.0058310
- 2 4.4181900 0.0481520
- 3 1.0931000 -0.1600800
- 4 0.5187860 -0.2201350
- 5 0.2363630 0.0355150
- 6 0.0847070 0.6181780
-P 6
- 1 9.9011600 -0.0078290
- 2 4.4181900 0.0660080
- 3 1.0931000 -0.2113740
- 4 0.5187860 -0.3575490
- 5 0.2363630 0.1703870
- 6 0.0847070 0.8518400
-P 1
- 1 0.0311380 1.0000000
-P 1
- 1 0.0114000 1.0000000
-D 5
- 1 4.3948700 -0.0082920
- 2 1.5708900 0.1278490
- 3 0.6923540 0.3219090
- 4 0.2904140 0.3998190
- 5 0.1158780 0.3194760
-D 5
- 1 4.3948700 0.0084760
- 2 1.5708900 -0.1579890
- 3 0.6923540 -0.3979000
- 4 0.2904140 -0.2555990
- 5 0.1158780 0.4914180
-D 1
- 1 0.0429250 1.0000000
-D 1
- 1 0.0159000 1.0000000
-F 1
- 1 0.3272000 1.0000000
-F 1
- 1 0.0891000 1.0000000
-
-NIOBIUM
-S 7
- 1 80.8096000 0.0008890
- 2 17.9220000 -0.0347930
- 3 11.2050000 0.1389100
- 4 3.6990100 -0.5655680
- 5 0.8712090 0.8147210
- 6 0.3974440 0.4547970
- 7 0.0854690 0.0200510
-S 7
- 1 80.8096000 -0.0002000
- 2 17.9220000 0.0093020
- 3 11.2050000 -0.0414910
- 4 3.6990100 0.1923710
- 5 0.8712090 -0.3713520
- 6 0.3974440 -0.3068350
- 7 0.0854690 0.6546160
-S 7
- 1 80.8096000 0.0015640
- 2 17.9220000 -0.0382840
- 3 11.2050000 0.1209450
- 4 3.6990100 -0.4647790
- 5 0.8712090 1.5031600
- 6 0.3974440 -0.8262330
- 7 0.0854690 -1.5845850
-S 1
- 1 0.0326640 1.0000000
-S 1
- 1 0.0125000 1.0000000
-P 6
- 1 10.6457000 0.0234360
- 2 4.8235100 -0.1683110
- 3 1.2030900 0.4693810
- 4 0.5695080 0.4980520
- 5 0.2569700 0.1675400
- 6 0.0929460 0.0087660
-P 6
- 1 10.6457000 -0.0064960
- 2 4.8235100 0.0513810
- 3 1.2030900 -0.1706080
- 4 0.5695080 -0.2198720
- 5 0.2569700 0.0561670
- 6 0.0929460 0.6165950
-P 6
- 1 10.6457000 -0.0091300
- 2 4.8235100 0.0732300
- 3 1.2030900 -0.2370360
- 4 0.5695080 -0.3685640
- 5 0.2569700 0.2364390
- 6 0.0929460 0.8267330
-P 1
- 1 0.0338800 1.0000000
-P 1
- 1 0.0123000 1.0000000
-D 5
- 1 4.5456300 -0.0104650
- 2 1.8272300 0.1305530
- 3 0.8257640 0.3347580
- 4 0.3551560 0.4020270
- 5 0.1447240 0.3008350
-D 5
- 1 4.5456300 0.0105280
- 2 1.8272300 -0.1615000
- 3 0.8257640 -0.4113720
- 4 0.3551560 -0.2117820
- 5 0.1447240 0.4861590
-D 1
- 1 0.0543230 1.0000000
-D 1
- 1 0.0204000 1.0000000
-F 1
- 1 0.4690000 1.0000000
-F 1
- 1 0.1387000 1.0000000
-
-MOLYBDENUM
-S 7
- 1 106.9780000 0.0007350
- 2 18.8824000 -0.0350900
- 3 11.8077000 0.1473480
- 4 4.0211800 -0.5833630
- 5 0.9568160 0.8256350
- 6 0.4356920 0.4523110
- 7 0.0925180 0.0190550
-S 7
- 1 106.9780000 -0.0001760
- 2 18.8824000 0.0093320
- 3 11.8077000 -0.0438110
- 4 4.0211800 0.1972320
- 5 0.9568160 -0.3773110
- 6 0.4356920 -0.2939670
- 7 0.0925180 0.6498330
-S 7
- 1 106.9780000 0.0011660
- 2 18.8824000 -0.0376070
- 3 11.8077000 0.1259800
- 4 4.0211800 -0.4752370
- 5 0.9568160 1.4989830
- 6 0.4356920 -0.8223450
- 7 0.0925180 -1.5606240
-S 1
- 1 0.0348540 1.0000000
-S 1
- 1 0.0131000 1.0000000
-P 6
- 1 11.4118000 0.0253450
- 2 5.2453500 -0.1752130
- 3 1.3188400 0.4812720
- 4 0.6229830 0.4972610
- 5 0.2791080 0.1595550
- 6 0.1005260 0.0075430
-P 6
- 1 11.4118000 -0.0070220
- 2 5.2453500 0.0533390
- 3 1.3188400 -0.1756430
- 4 0.6229830 -0.2162130
- 5 0.2791080 0.0679580
- 6 0.1005260 0.6128160
-P 6
- 1 11.4118000 -0.0104200
- 2 5.2453500 0.0798670
- 3 1.3188400 -0.2629000
- 4 0.6229830 -0.3651840
- 5 0.2791080 0.2866730
- 6 0.1005260 0.8002580
-P 1
- 1 0.0362770 1.0000000
-P 1
- 1 0.0131000 1.0000000
-D 5
- 1 5.2576100 -0.0147610
- 2 2.1046200 0.1319820
- 3 0.9582010 0.3470860
- 4 0.4140470 0.4054710
- 5 0.1684500 0.2880580
-D 5
- 1 5.2576100 0.0154390
- 2 2.1046200 -0.1606210
- 3 0.9582010 -0.4232290
- 4 0.4140470 -0.1923390
- 5 0.1684500 0.5314590
-D 1
- 1 0.0623420 1.0000000
-D 1
- 1 0.0231000 1.0000000
-F 1
- 1 0.6007000 1.0000000
-F 1
- 1 0.1850000 1.0000000
-
-TECHNETIUM
-S 7
- 1 132.6560000 0.0006860
- 2 19.8986000 -0.0360010
- 3 12.4450000 0.1564650
- 4 4.3605000 -0.5995730
- 5 1.0443600 0.8357100
- 6 0.4741590 0.4490550
- 7 0.0987360 0.0183780
-S 7
- 1 132.6560000 -0.0001680
- 2 19.8986000 0.0093110
- 3 12.4450000 -0.0455350
- 4 4.3605000 0.1986020
- 5 1.0443600 -0.3749740
- 6 0.4741590 -0.2817600
- 7 0.0987360 0.6329980
-S 7
- 1 132.6560000 0.0009800
- 2 19.8986000 -0.0378410
- 3 12.4450000 0.1317670
- 4 4.3605000 -0.4834180
- 5 1.0443600 1.4848540
- 6 0.4741590 -0.8047310
- 7 0.0987360 -1.5511910
-S 1
- 1 0.0367360 1.0000000
-S 1
- 1 0.0137000 1.0000000
-P 6
- 1 12.1789000 0.0273140
- 2 5.6848400 -0.1814030
- 3 1.4398300 0.4908910
- 4 0.6789090 0.4965410
- 5 0.3025150 0.1532990
- 6 0.1073070 0.0067000
-P 6
- 1 12.1789000 -0.0074300
- 2 5.6848400 0.0541370
- 3 1.4398300 -0.1762270
- 4 0.6789090 -0.2096540
- 5 0.3025150 0.0734980
- 6 0.1073070 0.6070490
-P 6
- 1 12.1789000 -0.0116300
- 2 5.6848400 0.0854050
- 3 1.4398300 -0.2844050
- 4 0.6789090 -0.3578760
- 5 0.3025150 0.3260330
- 6 0.1073070 0.7801240
-P 1
- 1 0.0381770 1.0000000
-P 1
- 1 0.0136000 1.0000000
-D 5
- 1 5.7601300 -0.0164110
- 2 2.3642400 0.1344070
- 3 1.0887100 0.3547260
- 4 0.4740600 0.4044790
- 5 0.1936070 0.2788770
-D 5
- 1 5.7601300 0.0169910
- 2 2.3642400 -0.1548960
- 3 1.0887100 -0.4281920
- 4 0.4740600 -0.1789920
- 5 0.1936070 0.5346560
-D 1
- 1 0.0714600 1.0000000
-D 1
- 1 0.0264000 1.0000000
-F 1
- 1 0.7228000 1.0000000
-F 1
- 1 0.2272000 1.0000000
-
-RUTHENIUM
-S 7
- 1 159.3720000 0.0006730
- 2 20.9016000 -0.0371610
- 3 13.0741000 0.1665170
- 4 4.7147400 -0.6159540
- 5 1.1361200 0.8428300
- 6 0.5154640 0.4477630
- 7 0.1067670 0.0184450
-S 7
- 1 159.3720000 -0.0001690
- 2 20.9016000 0.0093920
- 3 13.0741000 -0.0477130
- 4 4.7147400 0.2011130
- 5 1.1361200 -0.3734210
- 6 0.5154640 -0.2738590
- 7 0.1067670 0.6093840
-S 7
- 1 159.3720000 0.0008950
- 2 20.9016000 -0.0396350
- 3 13.0741000 0.1442430
- 4 4.7147400 -0.5192870
- 5 1.1361200 1.5854040
- 6 0.5154640 -0.9082030
- 7 0.1067670 -1.4720020
-S 1
- 1 0.0392180 1.0000000
-S 1
- 1 0.0144000 1.0000000
-P 6
- 1 12.8738000 0.0299680
- 2 6.1475000 -0.1879300
- 3 1.5652400 0.4999900
- 4 0.7361940 0.4957320
- 5 0.3263170 0.1475150
- 6 0.1124070 0.0060880
-P 6
- 1 12.8738000 -0.0078010
- 2 6.1475000 0.0536560
- 3 1.5652400 -0.1719400
- 4 0.7361940 -0.1991700
- 5 0.3263170 0.0744110
- 6 0.1124070 0.5971370
-P 6
- 1 12.8738000 -0.0135020
- 2 6.1475000 0.0937330
- 3 1.5652400 -0.3159100
- 4 0.7361940 -0.3618000
- 5 0.3263170 0.4008770
- 6 0.1124070 0.7537660
-P 1
- 1 0.0391720 1.0000000
-P 1
- 1 0.0137000 1.0000000
-D 5
- 1 6.2126500 -0.0245970
- 2 2.7853900 0.1273340
- 3 1.2685100 0.3570810
- 4 0.5517900 0.4082070
- 5 0.2247310 0.2812400
-D 5
- 1 6.2126500 0.0261160
- 2 2.7853900 -0.1459400
- 3 1.2685100 -0.4425210
- 4 0.5517900 -0.1690200
- 5 0.2247310 0.5052370
-D 1
- 1 0.0824110 1.0000000
-D 1
- 1 0.0302000 1.0000000
-F 1
- 1 0.8500000 1.0000000
-F 1
- 1 0.2719000 1.0000000
-
-RHODIUM
-S 7
- 1 184.6660000 0.0006920
- 2 21.9974000 -0.0383930
- 3 13.7616000 0.1760190
- 4 5.0872000 -0.6299250
- 5 1.2294000 0.8495440
- 6 0.5568140 0.4457290
- 7 0.1140670 0.0182040
-S 7
- 1 184.6660000 -0.0001780
- 2 21.9974000 0.0094560
- 3 13.7616000 -0.0494720
- 4 5.0872000 0.2018670
- 5 1.2294000 -0.3698090
- 6 0.5568140 -0.2653310
- 7 0.1140670 0.5891540
-S 7
- 1 184.6660000 0.0008370
- 2 21.9974000 -0.0402860
- 3 13.7616000 0.1506490
- 4 5.0872000 -0.5268510
- 5 1.2294000 1.5723820
- 6 0.5568140 -0.8876430
- 7 0.1140670 -1.4709450
-S 1
- 1 0.0414150 1.0000000
-S 1
- 1 0.0150000 1.0000000
-P 6
- 1 13.6985000 0.0318210
- 2 6.6247600 -0.1930280
- 3 1.6961300 0.5062420
- 4 0.7973510 0.4949020
- 5 0.3520340 0.1440300
- 6 0.1233420 0.0056080
-P 6
- 1 13.6985000 -0.0085830
- 2 6.6247600 0.0568110
- 3 1.6961300 -0.1801720
- 4 0.7973510 -0.2034110
- 5 0.3520340 0.0848180
- 6 0.1233420 0.6010570
-P 6
- 1 13.6985000 -0.0151640
- 2 6.6247600 0.1011250
- 3 1.6961300 -0.3456410
- 4 0.7973510 -0.3454850
- 5 0.3520340 0.4221020
- 6 0.1233420 0.7304790
-P 1
- 1 0.0431300 1.0000000
-P 1
- 1 0.0151000 1.0000000
-D 5
- 1 18.7370000 0.0064810
- 2 11.7046000 -0.0139420
- 3 2.2555800 0.2506820
- 4 0.9494110 0.4511110
- 5 0.3661640 0.3839990
-D 5
- 1 18.7370000 -0.0075900
- 2 11.7046000 0.0162940
- 3 2.2555800 -0.3347730
- 4 0.9494110 -0.4463960
- 5 0.3661640 0.3299670
-D 1
- 1 0.1239770 1.0000000
-D 1
- 1 0.0420000 1.0000000
-F 1
- 1 0.9936000 1.0000000
-F 1
- 1 0.3222000 1.0000000
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-PALLADIUM
-S 7
- 1 208.1230000 0.0007270
- 2 22.8525000 -0.0409280
- 3 14.2986000 0.1922850
- 4 5.4880100 -0.6501040
- 5 1.3253200 0.8565530
- 6 0.5989570 0.4438760
- 7 0.1209830 0.0178500
-S 7
- 1 208.1230000 -0.0001890
- 2 22.8525000 0.0098180
- 3 14.2986000 -0.0528760
- 4 5.4880100 0.2035110
- 5 1.3253200 -0.3639350
- 6 0.5989570 -0.2582190
- 7 0.1209830 0.5704320
-S 7
- 1 208.1230000 0.0008000
- 2 22.8525000 -0.0417810
- 3 14.2986000 0.1593620
- 4 5.4880100 -0.5231230
- 5 1.3253200 1.4917730
- 6 0.5989570 -0.7916960
- 7 0.1209830 -1.5172540
-S 1
- 1 0.0434590 1.0000000
-S 1
- 1 0.0156000 1.0000000
-P 6
- 1 14.0509000 0.0379970
- 2 7.1390600 -0.2040770
- 3 1.8300700 0.5137680
- 4 0.8583350 0.4942400
- 5 0.3772750 0.1402910
- 6 0.1256960 0.0051570
-P 6
- 1 14.0509000 -0.0093130
- 2 7.1390600 0.0546710
- 3 1.8300700 -0.1661610
- 4 0.8583350 -0.1858420
- 5 0.3772750 0.0731610
- 6 0.1256960 0.5861720
-P 6
- 1 14.0509000 -0.0186030
- 2 7.1390600 0.1098650
- 3 1.8300700 -0.3664000
- 4 0.8583350 -0.3473160
- 5 0.3772750 0.4820340
- 6 0.1256960 0.7096400
-P 1
- 1 0.0426590 1.0000000
-P 1
- 1 0.0145000 1.0000000
-D 5
- 1 19.2539000 0.0066240
- 2 10.5848000 -0.0184110
- 3 2.4561900 0.2633960
- 4 1.0352900 0.4524480
- 5 0.4020080 0.3758330
-D 5
- 1 19.2539000 -0.0078390
- 2 10.5848000 0.0218380
- 3 2.4561900 -0.3691550
- 4 1.0352900 -0.4309590
- 5 0.4020080 0.3749650
-D 1
- 1 0.1370570 1.0000000
-D 1
- 1 0.0467000 1.0000000
-F 1
- 1 1.1484000 1.0000000
-F 1
- 1 0.3788000 1.0000000
-
-SILVER
-S 7
- 1 180.0750000 0.0008490
- 2 21.8987000 -0.0654500
- 3 13.8670000 0.2977650
- 4 6.1426300 -0.7531210
- 5 1.4381400 0.8811750
- 6 0.6483820 0.4351760
- 7 0.1288820 0.0147380
-S 7
- 1 180.0750000 -0.0002030
- 2 21.8987000 0.0157230
- 3 13.8670000 -0.0792290
- 4 6.1426300 0.2226340
- 5 1.4381400 -0.3491960
- 6 0.6483820 -0.2559780
- 7 0.1288820 0.5486660
-S 7
- 1 180.0750000 -0.0008620
- 2 21.8987000 0.0525460
- 3 13.8670000 -0.2081000
- 4 6.1426300 0.5249720
- 5 1.4381400 -1.2701730
- 6 0.6483820 0.5393730
- 7 0.1288820 1.6533910
-S 1
- 1 0.0457380 1.0000000
-S 1
- 1 0.0162000 1.0000000
-P 6
- 1 11.8751000 0.1162480
- 2 8.0024500 -0.3072860
- 3 2.0176600 0.5157360
- 4 0.9542300 0.5031040
- 5 0.4231180 0.1420950
- 6 0.1358850 0.0051530
-P 6
- 1 11.8751000 -0.0282840
- 2 8.0024500 0.0783470
- 3 2.0176600 -0.1567410
- 4 0.9542300 -0.1886250
- 5 0.4231180 0.0635650
- 6 0.1358850 0.5817780
-P 6
- 1 11.8751000 -0.0528570
- 2 8.0024500 0.1470390
- 3 2.0176600 -0.3129730
- 4 0.9542300 -0.3708280
- 5 0.4231180 0.4236290
- 6 0.1358850 0.7536550
-P 1
- 1 0.0454010 1.0000000
-P 1
- 1 0.0152000 1.0000000
-D 5
- 1 26.4320000 0.0034790
- 2 11.0345000 -0.0138480
- 3 2.7378700 0.2545990
- 4 1.1957500 0.4498490
- 5 0.4820420 0.3757380
-D 5
- 1 26.4320000 -0.0047330
- 2 11.0345000 0.0190700
- 3 2.7378700 -0.4332980
- 4 1.1957500 -0.4445680
- 5 0.4820420 0.4914420
-D 1
- 1 0.1729080 1.0000000
-D 1
- 1 0.0620000 1.0000000
-F 1
- 1 1.3299000 1.0000000
-F 1
- 1 0.4449000 1.0000000
-
-CADMIUM
-S 7
- 1 223.8530000 0.0008710
- 2 23.0948000 -0.0643070
- 3 14.6522000 0.3013160
- 4 6.5704440 -0.7605240
- 5 1.5378300 0.8940710
- 6 0.6909840 0.4278790
- 7 0.1349130 0.0101880
-S 7
- 1 223.8530000 -0.0002290
- 2 23.0948000 0.0155940
- 3 14.6522000 -0.0810470
- 4 6.5704440 0.2272510
- 5 1.5378300 -0.3625630
- 6 0.6909840 -0.2507830
- 7 0.1349130 0.6135330
-S 7
- 1 223.8530000 0.0010770
- 2 23.0948000 -0.0716490
- 3 14.6522000 0.2889750
- 4 6.5704440 -0.7315460
- 5 1.5378300 1.9768990
- 6 0.6909840 -1.3519510
- 7 0.1349130 -1.1186740
-S 1
- 1 0.0474420 1.0000000
-S 1
- 1 0.0167000 1.0000000
-P 6
- 1 13.7175000 0.0776160
- 2 8.4632200 -0.2579430
- 3 2.1182000 0.5352740
- 4 0.9892620 0.4963620
- 5 0.4317810 0.1231090
- 6 0.1391600 0.0032100
-P 6
- 1 13.7175000 -0.0180110
- 2 8.4632200 0.0637170
- 3 2.1182000 -0.1587410
- 4 0.9892620 -0.1762800
- 5 0.4317810 0.0710060
- 6 0.1391600 0.5775860
-P 6
- 1 13.7175000 -0.0307300
- 2 8.4632200 0.1087440
- 3 2.1182000 -0.2782310
- 4 0.9892620 -0.3293900
- 5 0.4317810 0.3546300
- 6 0.1391600 0.7814580
-P 1
- 1 0.0461490 1.0000000
-P 1
- 1 0.0153000 1.0000000
-D 5
- 1 31.6697000 0.0031630
- 2 12.2214000 -0.0117910
- 3 3.1219900 0.2411940
- 4 1.3894100 0.4489980
- 5 0.5732030 0.3802110
-D 5
- 1 31.6697000 -0.0048710
- 2 12.2214000 0.0185820
- 3 3.1219900 -0.4766730
- 4 1.3894100 -0.4576040
- 5 0.5732030 0.5714620
-D 1
- 1 0.2117080 1.0000000
-D 1
- 1 0.0782000 1.0000000
-F 1
- 1 1.5393000 1.0000000
-F 1
- 1 0.5177000 1.0000000
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-INDIUM
-S 6
- 1 265.1310000 0.0007700
- 2 25.5694000 -0.0527910
- 3 16.0041000 0.2593430
- 4 6.8188500 -0.7392890
- 5 1.6667600 0.8857730
- 6 0.7692320 0.4425920
-S 6
- 1 265.1310000 -0.0002300
- 2 25.5694000 0.0140880
- 3 16.0041000 -0.0786150
- 4 6.8188500 0.2528640
- 5 1.6667600 -0.4155450
- 6 0.7692320 -0.2966470
-S 1
- 1 0.1704150 1.0000000
-S 1
- 1 0.0622300 1.0000000
-S 1
- 1 0.0203000 1.0000000
-P 5
- 1 14.4691000 0.0901770
- 2 9.2808300 -0.2676420
- 3 2.0820100 0.6644830
- 4 0.8443140 0.4616900
- 5 0.1869000 0.0270590
-P 5
- 1 14.4691000 -0.0190230
- 2 9.2808300 0.0591570
- 3 2.0820100 -0.1807490
- 4 0.8443140 -0.1145820
- 5 0.1869000 0.4407390
-P 1
- 1 0.0547770 1.0000000
-P 1
- 1 0.0141000 1.0000000
-D 5
- 1 30.7879000 0.0057660
- 2 19.2555000 -0.0107080
- 3 3.1966200 0.2938600
- 4 1.3321000 0.5108690
- 5 0.5046190 0.3415190
-D 1
- 1 0.1498000 1.0000000
-D 1
- 1 0.0472000 1.0000000
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-TIN
-S 6
- 1 380.3660000 0.0011650
- 2 28.5822000 -0.0260060
- 3 17.8892000 0.1660430
- 4 6.9286200 -0.6589140
- 5 1.7839100 0.8693360
- 6 0.8431380 0.4521320
-S 6
- 1 380.3660000 -0.0004420
- 2 28.5822000 0.0057020
- 3 17.8892000 -0.0528940
- 4 6.9286200 0.2520870
- 5 1.7839100 -0.4703430
- 6 0.8431380 -0.3161440
-S 1
- 1 0.2052280 1.0000000
-S 1
- 1 0.0766360 1.0000000
-S 1
- 1 0.0275000 1.0000000
-P 5
- 1 18.5489000 0.0370210
- 2 9.5669600 -0.1938660
- 3 2.2186100 0.6575940
- 4 0.9214590 0.4555060
- 5 0.2178580 0.0272160
-P 5
- 1 18.5489000 -0.0090520
- 2 9.5669600 0.0517620
- 3 2.2186100 -0.2217430
- 4 0.9214590 -0.1242790
- 5 0.2178580 0.5218530
-P 1
- 1 0.0693200 1.0000000
-P 1
- 1 0.0209000 1.0000000
-D 5
- 1 38.5626000 0.0042610
- 2 21.7613000 -0.0068970
- 3 3.6611100 0.2762770
- 4 1.5583300 0.5143230
- 5 0.6095230 0.3445590
-D 1
- 1 0.1897000 1.0000000
-D 1
- 1 0.0649000 1.0000000
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-ANTIMONY
-S 6
- 1 371.5840000 0.0015910
- 2 26.5392000 -0.0416840
- 3 16.6213000 0.2733430
- 4 7.7355100 -0.7676850
- 5 1.8923400 0.8994960
- 6 0.9104310 0.4313870
-S 6
- 1 371.5840000 0.0006540
- 2 26.5392000 -0.0109620
- 3 16.6213000 0.0938330
- 4 7.7355100 -0.3040090
- 5 1.8923400 0.5084090
- 6 0.9104310 0.3392390
-S 1
- 1 0.2442310 1.0000000
-S 1
- 1 0.0923970 1.0000000
-S 1
- 1 0.0327000 1.0000000
-P 5
- 1 16.0509000 0.0921570
- 2 10.2621000 -0.2755590
- 3 2.4283200 0.6586400
- 4 1.0336000 0.4668920
- 5 0.2594400 0.0285110
-P 5
- 1 16.0509000 -0.0253130
- 2 10.2621000 0.0797960
- 3 2.4283200 -0.2420940
- 4 1.0336000 -0.1486050
- 5 0.2594400 0.5489440
-P 1
- 1 0.0861080 1.0000000
-P 1
- 1 0.0271000 1.0000000
-D 5
- 1 45.4785000 0.0032590
- 2 18.5114000 -0.0054970
- 3 3.9160000 0.2799530
- 4 1.7148200 0.5127510
- 5 0.6973190 0.3328720
-D 1
- 1 0.2304000 1.0000000
-D 1
- 1 0.0802000 1.0000000
-
-TELLURIUM
-S 6
- 1 2111.1900000 0.0006120
- 2 311.6910000 0.0032070
- 3 13.8226000 0.4055120
- 4 8.7174800 -0.9325880
- 5 1.9830300 0.9196570
- 6 0.9703770 0.4046710
-S 6
- 1 2111.1900000 0.0002510
- 2 311.6910000 0.0014570
- 3 13.8226000 0.1637020
- 4 8.7174800 -0.3984550
- 5 1.9830300 0.5780740
- 6 0.9703770 0.3271240
-S 1
- 1 0.2797650 1.0000000
-S 1
- 1 0.1067760 1.0000000
-S 1
- 1 0.0369000 1.0000000
-P 5
- 1 17.0629000 0.0893400
- 2 10.8306000 -0.2711680
- 3 2.5938000 0.6620230
- 4 1.1267600 0.4607440
- 5 0.3001760 0.0288090
-P 5
- 1 17.0629000 -0.0268610
- 2 10.8306000 0.0863040
- 3 2.5938000 -0.2735020
- 4 1.1267600 -0.1513900
- 5 0.3001760 0.5839760
-P 1
- 1 0.0975510 1.0000000
-P 1
- 1 0.0299000 1.0000000
-D 5
- 1 50.9106000 0.0033540
- 2 18.4647000 -0.0036420
- 3 4.2761700 0.2780800
- 4 1.8977000 0.5163480
- 5 0.7864800 0.3265710
-D 1
- 1 0.2638000 1.0000000
-D 1
- 1 0.0988000 1.0000000
-
-IODINE
-S 6
- 1 2.449790E+03 4.190000E-04
- 2 3.598080E+02 2.240000E-03
- 3 1.440580E+01 3.972230E-01
- 4 9.076320E+00 -9.322490E-01
- 5 2.088100E+00 9.371380E-01
- 6 1.034980E+00 3.920860E-01
-S 6
- 1 2.449790E+03 1.750000E-04
- 2 3.598080E+02 1.057000E-03
- 3 1.440580E+01 1.690000E-01
- 4 9.076320E+00 -4.217930E-01
- 5 2.088100E+00 6.388640E-01
- 6 1.034980E+00 3.201150E-01
-S 1
- 1 3.162840E-01 1.0000000
-S 1
- 1 1.217190E-01 1.0000000
-S 1
- 1 4.200000E-02 1.0000000
-P 5
- 1 1.953010E+01 5.893400E-02
- 2 1.108820E+01 -2.309300E-01
- 3 2.715630E+00 6.648010E-01
- 4 1.204300E+00 4.506730E-01
- 5 3.399450E-01 2.898000E-02
-P 5
- 1 1.953010E+01 -1.883600E-02
- 2 1.108820E+01 8.000600E-02
- 3 2.715630E+00 -3.066520E-01
- 4 1.204300E+00 -1.475940E-01
- 5 3.399450E-01 6.075060E-01
-P 1
- 1 1.108810E-01 1.0000000
-P 1
- 1 3.380000E-02 1.0000000
-D 5
- 1 4.547650E+01 4.266000E-03
- 2 1.319280E+01 -1.362500E-02
- 3 4.227410E+00 3.097560E-01
- 4 1.942800E+00 5.097720E-01
- 5 8.397710E-01 2.974610E-01
-D 1
- 1 3.000000E-01 1.0000000
-D 1
- 1 1.191000E-01 1.0000000
-
-XENON
-S 6
- 1 2058.3200000 0.0009380
- 2 307.4270000 0.0044200
- 3 15.7815000 0.3543950
- 4 9.5447000 -0.8885140
- 5 2.2296900 0.9496240
- 6 1.1120000 0.3810660
-S 6
- 1 2058.3200000 -0.0004380
- 2 307.4270000 -0.0022770
- 3 15.7815000 -0.1557960
- 4 9.5447000 0.4175780
- 5 2.2296900 -0.6793250
- 6 1.1120000 -0.3183090
-S 1
- 1 0.3554300 1.0000000
-S 1
- 1 0.1377260 1.0000000
-S 1
- 1 0.0473000 1.0000000
-P 5
- 1 20.1725000 0.0687400
- 2 11.8122000 -0.2446140
- 3 2.9346000 0.6676480
- 4 1.3189000 0.4501800
- 5 0.3858160 0.0286890
-P 5
- 1 20.1725000 -0.0229670
- 2 11.8122000 0.0881150
- 3 2.9346000 -0.3233110
- 4 1.3189000 -0.1542280
- 5 0.3858160 0.6228820
-P 1
- 1 0.1269610 1.0000000
-P 1
- 1 0.0379000 1.0000000
-D 5
- 1 52.6666000 0.0048070
- 2 14.3464000 -0.0045170
- 3 4.8159700 0.3015100
- 4 2.2149600 0.5120370
- 5 0.9611280 0.2990900
-D 1
- 1 0.3412000 1.0000000
-D 1
- 1 0.1404000 1.0000000
-
-HAFNIUM
-S 7
- 1 29.2650000 0.0294330
- 2 18.3491000 -0.1987340
- 3 11.5257000 0.4359330
- 4 4.3859900 -0.7730970
- 5 0.8910800 0.8677580
- 6 0.4057400 0.4202920
- 7 0.0950670 0.0131930
-S 7
- 1 29.2650000 -0.0090770
- 2 18.3491000 0.0611920
- 3 11.5257000 -0.1354740
- 4 4.3859900 0.2530470
- 5 0.8910800 -0.3699320
- 6 0.4057400 -0.3314430
- 7 0.0950670 0.6577990
-S 7
- 1 29.2650000 0.0309420
- 2 18.3491000 -0.1631770
- 3 11.5257000 0.3100050
- 4 4.3859900 -0.5289420
- 5 0.8910800 1.2562440
- 6 0.4057400 -0.4970260
- 7 0.0950670 -1.8102840
-S 1
- 1 0.0358680 1.0000000
-S 1
- 1 0.0135000 1.0000000
-P 6
- 1 7.1199600 0.1786130
- 2 4.6018200 -0.5085500
- 3 2.9004600 0.1812060
- 4 0.9377910 0.6364370
- 5 0.3915000 0.4348840
- 6 0.1071520 0.0442170
-P 6
- 1 7.1199600 -0.0485910
- 2 4.6018200 0.1398590
- 3 2.9004600 -0.0462230
- 4 0.9377910 -0.2282940
- 5 0.3915000 -0.1575630
- 6 0.1071520 0.5288190
-P 6
- 1 7.1199600 -0.0658780
- 2 4.6018200 0.1871460
- 3 2.9004600 -0.0488380
- 4 0.9377910 -0.3615180
- 5 0.3915000 -0.1743340
- 6 0.1071520 0.9190410
-P 1
- 1 0.0367710 1.0000000
-P 1
- 1 0.0126000 1.0000000
-D 5
- 1 7.4982700 0.0144910
- 2 4.6961800 -0.0529680
- 3 1.0636000 0.2380440
- 4 0.4188210 0.4352750
- 5 0.1545660 0.4244200
-D 5
- 1 7.4982700 -0.0165460
- 2 4.6961800 0.0618730
- 3 1.0636000 -0.3167410
- 4 0.4188210 -0.5274120
- 5 0.1545660 0.3428660
-D 1
- 1 0.0526440 1.0000000
-D 1
- 1 0.0179000 1.0000000
-F 1
- 1 0.2700000 1.0000000
-F 1
- 1 0.0824000 1.0000000
-
-TANTALUM
-S 7
- 1 29.8670000 0.0287250
- 2 18.7203000 -0.1985810
- 3 11.7533000 0.4482880
- 4 4.5708900 -0.7983960
- 5 0.9478400 0.8861040
- 6 0.4340380 0.4136940
- 7 0.1050310 0.0121460
-S 7
- 1 29.8670000 -0.0091320
- 2 18.7203000 0.0630170
- 3 11.7533000 -0.1437480
- 4 4.5708900 0.2705360
- 5 0.9478400 -0.4015970
- 6 0.4340380 -0.3195670
- 7 0.1050310 0.6651050
-S 7
- 1 29.8670000 0.0324720
- 2 18.7203000 -0.1723550
- 3 11.7533000 0.3341840
- 4 4.5708900 -0.5725580
- 5 0.9478400 1.3652610
- 6 0.4340380 -0.6032250
- 7 0.1050310 -1.7315730
-S 1
- 1 0.0389480 1.0000000
-S 1
- 1 0.0144000 1.0000000
-P 6
- 1 7.3652400 0.1796820
- 2 4.7544000 -0.5211000
- 3 2.9959500 0.1911040
- 4 0.9941230 0.6464550
- 5 0.4196000 0.4240400
- 6 0.1182390 0.0425600
-P 6
- 1 7.3652400 -0.0508780
- 2 4.7544000 0.1495500
- 3 2.9959500 -0.0507540
- 4 0.9941230 -0.2483790
- 5 0.4196000 -0.1478010
- 6 0.1182390 0.5415390
-P 6
- 1 7.3652400 -0.0697670
- 2 4.7544000 0.2016550
- 3 2.9959500 -0.0482900
- 4 0.9941230 -0.4247200
- 5 0.4196000 -0.1275720
- 6 0.1182390 0.9415430
-P 1
- 1 0.0401010 1.0000000
-P 1
- 1 0.0136000 1.0000000
-D 5
- 1 7.5616000 0.0178690
- 2 4.7408700 -0.0661360
- 3 1.1697500 0.2554580
- 4 0.4793100 0.4454920
- 5 0.1837040 0.4029670
-D 5
- 1 7.5616000 -0.0205840
- 2 4.7408700 0.0780240
- 3 1.1697500 -0.3544000
- 4 0.4793100 -0.5155940
- 5 0.1837040 0.4207610
-D 1
- 1 0.0644090 1.0000000
-D 1
- 1 0.0226000 1.0000000
-F 1
- 1 0.3735000 1.0000000
-F 1
- 1 0.1286000 1.0000000
-
-TUNGSTEN
-S 7
- 1 31.1844000 0.0268990
- 2 19.5385000 -0.1892380
- 3 12.2602000 0.4339650
- 4 4.7203700 -0.8043720
- 5 1.0095700 0.9015400
- 6 0.4634560 0.4101950
- 7 0.1137920 0.0110440
-S 7
- 1 31.1844000 -0.0086330
- 2 19.5385000 0.0609770
- 3 12.2602000 -0.1418640
- 4 4.7203700 0.2797320
- 5 1.0095700 -0.4285050
- 6 0.4634560 -0.3050150
- 7 0.1137920 0.6713040
-S 7
- 1 31.1844000 0.0314780
- 2 19.5385000 -0.1676990
- 3 12.2602000 0.3282920
- 4 4.7203700 -0.5865250
- 5 1.0095700 1.4154490
- 6 0.4634560 -0.6488270
- 7 0.1137920 -1.6892530
-S 1
- 1 0.0416420 1.0000000
-S 1
- 1 0.0152000 1.0000000
-P 6
- 1 7.7873800 0.1852090
- 2 5.0493000 -0.5283120
- 3 3.1860200 0.1871580
- 4 1.0593700 0.6560130
- 5 0.4491060 0.4179250
- 6 0.1276250 0.0409650
-P 6
- 1 7.7873800 -0.0535080
- 2 5.0493000 0.1546790
- 3 3.1860200 -0.0504270
- 4 1.0593700 -0.2604500
- 5 0.4491060 -0.1384050
- 6 0.1276250 0.5459010
-P 6
- 1 7.7873800 -0.0749390
- 2 5.0493000 0.2120220
- 3 3.1860200 -0.0424460
- 4 1.0593700 -0.4793750
- 5 0.4491060 -0.0766750
- 6 0.1276250 0.9477960
-P 1
- 1 0.0427440 1.0000000
-P 1
- 1 0.0143000 1.0000000
-D 5
- 1 8.3098300 0.0219490
- 2 5.2246300 -0.0773760
- 3 1.2952900 0.2632410
- 4 0.5397610 0.4595460
- 5 0.2089270 0.3922120
-D 5
- 1 8.3098300 -0.0263810
- 2 5.2246300 0.0952520
- 3 1.2952900 -0.3960520
- 4 0.5397610 -0.5079960
- 5 0.2089270 0.5236000
-D 1
- 1 0.0731130 1.0000000
-D 1
- 1 0.0256000 1.0000000
-F 1
- 1 0.4769000 1.0000000
-F 1
- 1 0.1768000 1.0000000
-
-RHENIUM
-S 7
- 1 33.0133000 0.0221330
- 2 20.6658000 -0.1618310
- 3 12.9498000 0.3812300
- 4 4.7782300 -0.7875220
- 5 1.0858000 0.8980810
- 6 0.5000250 0.4224690
- 7 0.1210690 0.0172060
-S 7
- 1 33.0133000 -0.0070680
- 2 20.6658000 0.0530520
- 3 12.9498000 -0.1282310
- 4 4.7782300 0.2853960
- 5 1.0858000 -0.4487810
- 6 0.5000250 -0.2976680
- 7 0.1210690 0.6634730
-S 7
- 1 33.0133000 0.0274240
- 2 20.6658000 -0.1468310
- 3 12.9498000 0.2908580
- 4 4.7782300 -0.5801000
- 5 1.0858000 1.4204980
- 6 0.5000250 -0.6321790
- 7 0.1210690 -1.6875030
-S 1
- 1 0.0438810 1.0000000
-S 1
- 1 0.0159000 1.0000000
-P 6
- 1 8.6759800 0.1394900
- 2 5.6538200 -0.3569770
- 3 1.4063900 0.4818040
- 4 0.6920560 0.5117960
- 5 0.3163520 0.1708180
- 6 0.1093090 0.0097820
-P 6
- 1 8.6759800 -0.0412390
- 2 5.6538200 0.1083450
- 3 1.4063900 -0.1688840
- 4 0.6920560 -0.2386860
- 5 0.3163520 0.0632430
- 6 0.1093090 0.6102210
-P 6
- 1 8.6759800 -0.0651350
- 2 5.6538200 0.1725300
- 3 1.4063900 -0.2649320
- 4 0.6920560 -0.4743410
- 5 0.3163520 0.3991830
- 6 0.1093090 0.8030920
-P 1
- 1 0.0385810 1.0000000
-P 1
- 1 0.0136000 1.0000000
-D 5
- 1 8.6719700 0.0171910
- 2 5.4414200 -0.0665390
- 3 1.3750800 0.2711570
- 4 0.5838300 0.4487710
- 5 0.2293620 0.3778590
-D 5
- 1 8.6719700 -0.0203340
- 2 5.4414200 0.0775390
- 3 1.3750800 -0.3686920
- 4 0.5838300 -0.4745880
- 5 0.2293620 0.4599950
-D 1
- 1 0.0808850 1.0000000
-D 1
- 1 0.0285000 1.0000000
-F 1
- 1 0.5533000 1.0000000
-F 1
- 1 0.2126000 1.0000000
-
-OSMIUM
-S 7
- 1 34.5933000 0.0194050
- 2 21.6442000 -0.1468750
- 3 13.5521000 0.3551890
- 4 4.8950800 -0.7883690
- 5 1.1634600 0.9033000
- 6 0.5380840 0.4302560
- 7 0.1306730 0.0181640
-S 7
- 1 34.5933000 -0.0059240
- 2 21.6442000 0.0475810
- 3 13.5521000 -0.1198590
- 4 4.8950800 0.2905900
- 5 1.1634600 -0.4633260
- 6 0.5380840 -0.2910580
- 7 0.1306730 0.6489970
-S 7
- 1 34.5933000 0.0286790
- 2 21.6442000 -0.1533520
- 3 13.5521000 0.3066570
- 4 4.8950800 -0.6590400
- 5 1.1634600 1.6880660
- 6 0.5380840 -0.9098660
- 7 0.1306730 -1.5178370
-S 1
- 1 0.0469820 1.0000000
-S 1
- 1 0.0169000 1.0000000
-P 6
- 1 9.1259400 0.1316100
- 2 5.8907300 -0.3487910
- 3 1.4397800 0.5276330
- 4 0.6929760 0.5000040
- 5 0.3084380 0.1387070
- 6 0.1086800 0.0055910
-P 6
- 1 9.1259400 -0.0379630
- 2 5.8907300 0.1036120
- 3 1.4397800 -0.1857190
- 4 0.6929760 -0.2213770
- 5 0.3084380 0.0960590
- 6 0.1086800 0.6029380
-P 6
- 1 9.1259400 -0.0676070
- 2 5.8907300 0.1858450
- 3 1.4397800 -0.3480470
- 4 0.6929760 -0.4511480
- 5 0.3084380 0.5586130
- 6 0.1086800 0.7068530
-P 1
- 1 0.0381830 1.0000000
-P 1
- 1 0.0134000 1.0000000
-D 5
- 1 9.3395000 0.0158420
- 2 5.8557100 -0.0635100
- 3 1.4647600 0.2828700
- 4 0.6312200 0.4507810
- 5 0.2506620 0.3664550
-D 5
- 1 9.3395000 -0.0209240
- 2 5.8557100 0.0807150
- 3 1.4647600 -0.4242800
- 4 0.6312200 -0.4620180
- 5 0.2506620 0.5555660
-D 1
- 1 0.0891640 1.0000000
-D 1
- 1 0.0317000 1.0000000
-F 1
- 1 0.6278000 1.0000000
-F 1
- 1 0.2478000 1.0000000
-
-IRIDIUM
-S 7
- 1 36.0577000 0.0172890
- 2 22.5516000 -0.1359910
- 3 14.1116000 0.3386690
- 4 5.0447500 -0.7941690
- 5 1.2441700 0.9080010
- 6 0.5769240 0.4378070
- 7 0.1394660 0.0187690
-S 7
- 1 36.0577000 -0.0049480
- 2 22.5516000 0.0431240
- 3 14.1116000 -0.1138030
- 4 5.0447500 0.2953180
- 5 1.2441700 -0.4732180
- 6 0.5769240 -0.2840000
- 7 0.1394660 0.6351880
-S 7
- 1 36.0577000 0.0290550
- 2 22.5516000 -0.1546790
- 3 14.1116000 0.3116730
- 4 5.0447500 -0.7039290
- 5 1.2441700 1.8161160
- 6 0.5769240 -1.0291110
- 7 0.1394660 -1.4393180
-S 1
- 1 0.0497400 1.0000000
-S 1
- 1 0.0177000 1.0000000
-P 6
- 1 9.5858000 0.1256510
- 2 6.1408800 -0.3433060
- 3 1.4976000 0.5536780
- 4 0.7141440 0.4910420
- 5 0.3120660 0.1228370
- 6 0.1151600 0.0033780
-P 6
- 1 9.5858000 -0.0379390
- 2 6.1408800 0.1069870
- 3 1.4976000 -0.2083670
- 4 0.7141440 -0.2217720
- 5 0.3120660 0.1266520
- 6 0.1151600 0.6103680
-P 6
- 1 9.5858000 -0.0740030
- 2 6.1408800 0.2101790
- 3 1.4976000 -0.4612670
- 4 0.7141440 -0.3768670
- 5 0.3120660 0.6521120
- 6 0.1151600 0.6073860
-P 1
- 1 0.0412770 1.0000000
-P 1
- 1 0.0148000 1.0000000
-D 5
- 1 9.9606900 0.0154630
- 2 6.2430300 -0.0631200
- 3 1.5631700 0.2923090
- 4 0.6819400 0.4527480
- 5 0.2734460 0.3571590
-D 5
- 1 9.9606900 -0.0198010
- 2 6.2430300 0.0777020
- 3 1.5631700 -0.4252400
- 4 0.6819400 -0.4331870
- 5 0.2734460 0.4752470
-D 1
- 1 0.0980080 1.0000000
-D 1
- 1 0.0351000 1.0000000
-F 1
- 1 0.7127000 1.0000000
-F 1
- 1 0.2898000 1.0000000
-
-PLATINUM
-S 7
- 1 37.3750000 0.0156980
- 2 23.3685000 -0.1285150
- 3 14.6164000 0.3299960
- 4 5.2209620 -0.8039770
- 5 1.3267320 0.9127650
- 6 0.6163210 0.4444260
- 7 0.1480680 0.0192250
-S 7
- 1 37.3750000 -0.0041400
- 2 23.3685000 0.0396870
- 3 14.6164000 -0.1100630
- 4 5.2209620 0.3003960
- 5 1.3267320 -0.4809750
- 6 0.6163210 -0.2769970
- 7 0.1480680 0.6216130
-S 7
- 1 37.3750000 0.0303040
- 2 23.3685000 -0.1595530
- 3 14.6164000 0.3222870
- 4 5.2209620 -0.7469090
- 5 1.3267320 1.9183060
- 6 0.6163210 -1.1164460
- 7 0.1480680 -1.3836520
-S 1
- 1 0.0523910 1.0000000
-S 1
- 1 0.0185000 1.0000000
-P 6
- 1 9.9926800 0.1240460
- 2 6.3831700 -0.3446320
- 3 1.5696500 0.5711200
- 4 0.7427790 0.4873560
- 5 0.3180200 0.1119590
- 6 0.1141460 0.0019280
-P 6
- 1 9.9926800 -0.0346870
- 2 6.3831700 0.0999320
- 3 1.5696500 -0.2018840
- 4 0.7427790 -0.1984590
- 5 0.3180200 0.1230340
- 6 0.1141460 0.5955770
-P 6
- 1 9.9926800 -0.0771530
- 2 6.3831700 0.2234940
- 3 1.5696500 -0.5228040
- 4 0.7427790 -0.3298980
- 5 0.3180200 0.7297730
- 6 0.1141460 0.5372880
-P 1
- 1 0.0398630 1.0000000
-P 1
- 1 0.0139000 1.0000000
-D 5
- 1 10.4126000 0.0150800
- 2 6.5226600 -0.0622950
- 3 1.6643000 0.3006490
- 4 0.7342080 0.4539610
- 5 0.2974070 0.3490010
-D 5
- 1 10.4126000 -0.0198660
- 2 6.5226600 0.0796630
- 3 1.6643000 -0.4687940
- 4 0.7342080 -0.4051740
- 5 0.2974070 0.5192890
-D 1
- 1 0.1075990 1.0000000
-D 1
- 1 0.0389000 1.0000000
-F 1
- 1 0.8018000 1.0000000
-F 1
- 1 0.3357000 1.0000000
-
-GOLD
-S 7
- 1 38.0008000 0.0200090
- 2 23.9725000 -0.1516790
- 3 15.2182000 0.3639600
- 4 5.5399900 -0.8213260
- 5 1.3855100 0.9366410
- 6 0.6424610 0.4235270
- 7 0.1564960 0.0162500
-S 7
- 1 38.0008000 -0.0053040
- 2 23.9725000 0.0463180
- 3 15.2182000 -0.1199400
- 4 5.5399900 0.3040620
- 5 1.3855100 -0.4945010
- 6 0.6424610 -0.2555160
- 7 0.1564960 0.6091630
-S 7
- 1 38.0008000 0.0323400
- 2 23.9725000 -0.1717620
- 3 15.2182000 0.3395030
- 4 5.5399900 -0.7461790
- 5 1.3855100 1.9174980
- 6 0.6424610 -1.1299310
- 7 0.1564960 -1.3662840
-S 1
- 1 0.0549100 1.0000000
-S 1
- 1 0.0193000 1.0000000
-P 6
- 1 10.3092000 0.1282170
- 2 6.6276500 -0.3537900
- 3 1.6744700 0.5662110
- 4 0.8011160 0.4931710
- 5 0.3468790 0.1137750
- 6 0.1227010 0.0025340
-P 6
- 1 10.3092000 -0.0358850
- 2 6.6276500 0.1028900
- 3 1.6744700 -0.2009880
- 4 0.8011160 -0.2010450
- 5 0.3468790 0.1165490
- 6 0.1227010 0.5949690
-P 6
- 1 10.3092000 -0.0772420
- 2 6.6276500 0.2226110
- 3 1.6744700 -0.4953530
- 4 0.8011160 -0.3607470
- 5 0.3468790 0.7100000
- 6 0.1227010 0.5688390
-P 1
- 1 0.0424280 1.0000000
-P 1
- 1 0.0147000 1.0000000
-D 5
- 1 11.0027000 0.0164670
- 2 6.8916600 -0.0680130
- 3 1.8080800 0.2994920
- 4 0.8210510 0.4543030
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diff --git a/data/basis/aug-cc-pvdz_ecp_ccecp b/data/basis/aug-cc-pvdz_ecp_ccecp
new file mode 100644
index 00000000..19218489
--- /dev/null
+++ b/data/basis/aug-cc-pvdz_ecp_ccecp
@@ -0,0 +1,2170 @@
+! Obtained from
+! https://pseudopotentiallibrary.org
+
+$DATA
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+D 1
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+F 1
+ 1 3.171936 1.00000000
+
+GALLIUM
+S 9
+ 1 31.011369 -0.00004600
+ 2 13.757663 0.00020700
+ 3 6.103352 -0.00828200
+ 4 2.707648 0.08572200
+ 5 1.201202 -0.35069900
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+ 7 0.236409 0.45296800
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+ 9 0.046528 0.16331900
+P 9
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+ 2 6.919798 -0.00020200
+ 3 3.110948 0.00885300
+ 4 1.398595 -0.07370800
+ 5 0.628769 0.02826000
+ 6 0.282677 0.22146300
+ 7 0.127084 0.41332000
+ 8 0.057133 0.38568600
+ 9 0.025686 0.11229200
+S 1
+ 1 0.043204 1.00000000
+S 1
+ 1 0.017282 1.00000000
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+ 1 0.054969 1.00000000
+P 1
+ 1 0.021988 1.00000000
+D 1
+ 1 0.186277 1.00000000
+D 1
+ 1 0.074511 1.00000000
+
+GERMANIUM
+S 9
+ 1 46.470485 -0.00022900
+ 2 20.357328 0.00157400
+ 3 8.917936 -0.01134500
+ 4 3.906681 0.09897200
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+ 6 0.749713 -0.09480900
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+ 8 0.143874 0.59677700
+ 9 0.063027 0.18625100
+P 9
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+ 2 10.174686 -0.00067500
+ 3 4.572392 0.01127600
+ 4 2.054783 -0.07462800
+ 5 0.923397 -0.01207000
+ 6 0.414964 0.21691900
+ 7 0.186480 0.43873500
+ 8 0.083802 0.38512600
+ 9 0.037660 0.10807400
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+S 1
+ 1 0.019455 1.00000000
+P 1
+ 1 0.075745 1.00000000
+P 1
+ 1 0.030298 1.00000000
+D 1
+ 1 0.249989 1.00000000
+D 1
+ 1 0.099996 1.00000000
+
+ARSENIC
+S 9
+ 1 50.230536 -0.00053800
+ 2 22.441775 0.00366000
+ 3 10.026436 -0.02399200
+ 4 4.479567 0.15807600
+ 5 2.001361 -0.41934600
+ 6 0.894159 -0.10051900
+ 7 0.399488 0.45002000
+ 8 0.178482 0.60510400
+ 9 0.079741 0.19000900
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+ 2 10.529662 -0.00312000
+ 3 4.885284 0.02984900
+ 4 2.266549 -0.12788200
+ 5 1.051576 -0.00446100
+ 6 0.487883 0.24866600
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+ 8 0.105019 0.35148300
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+P 1
+ 1 0.037592 1.00000000
+D 1
+ 1 0.294836 1.00000000
+D 1
+ 1 0.117934 1.00000000
+
+SELENIUM
+S 9
+ 1 53.235856 -0.00017300
+ 2 24.069480 0.00151800
+ 3 10.882513 -0.01538400
+ 4 4.920301 0.13681600
+ 5 2.224611 -0.39461000
+ 6 1.005811 -0.13955900
+ 7 0.454757 0.50733100
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+ 9 0.092962 0.17717000
+P 9
+ 1 25.056177 -0.00015300
+ 2 11.673683 0.00033200
+ 3 5.438773 0.01417500
+ 4 2.533927 -0.10389300
+ 5 1.180557 -0.00813400
+ 6 0.550022 0.28490400
+ 7 0.256256 0.42743700
+ 8 0.119390 0.33406600
+ 9 0.055624 0.11234000
+S 1
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+S 1
+ 1 0.025319 1.00000000
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+ 1 0.103012 1.00000000
+P 1
+ 1 0.041205 1.00000000
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+ 1 0.364897 1.00000000
+D 1
+ 1 0.145959 1.00000000
+
+BROMINE
+S 9
+ 1 60.457695 -0.00045200
+ 2 27.422852 0.00337200
+ 3 12.438662 -0.02504500
+ 4 5.642021 0.17010100
+ 5 2.559150 -0.43099200
+ 6 1.160798 -0.15435800
+ 7 0.526524 0.52545800
+ 8 0.238824 0.59273500
+ 9 0.108328 0.16949000
+P 9
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+ 2 12.887440 -0.00179700
+ 3 6.053145 0.02715000
+ 4 2.843122 -0.13414300
+ 5 1.335395 -0.00623400
+ 6 0.627226 0.30955100
+ 7 0.294604 0.44028500
+ 8 0.138374 0.31675000
+ 9 0.064993 0.09253300
+S 1
+ 1 0.071724 1.00000000
+S 1
+ 1 0.028690 1.00000000
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+P 1
+ 1 0.050574 1.00000000
+D 1
+ 1 0.416740 1.00000000
+D 1
+ 1 0.166696 1.00000000
+
+KRYPTON
+S 9
+ 1 59.995647 -0.00020300
+ 2 27.757709 0.00179400
+ 3 12.842438 -0.01925200
+ 4 5.941709 0.17119400
+ 5 2.749003 -0.47784700
+ 6 1.271859 -0.11968600
+ 7 0.588441 0.56843400
+ 8 0.272249 0.56402800
+ 9 0.125959 0.15760800
+P 9
+ 1 24.020781 0.00010600
+ 2 11.612963 -0.00089200
+ 3 5.614344 0.02038000
+ 4 2.714282 -0.15516000
+ 5 1.312233 0.05764300
+ 6 0.634405 0.35555900
+ 7 0.306706 0.42666700
+ 8 0.148279 0.27115100
+ 9 0.071686 0.06768000
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+P 1
+ 1 0.062076 1.00000000
+D 1
+ 1 0.502317 1.00000000
+D 1
+ 1 0.200927 1.00000000
+
+SODIUM
+S 10
+ 1 22.091548 -0.00006400
+ 2 9.660603 0.00045200
+ 3 4.224568 -0.00261600
+ 4 1.847398 0.02430900
+ 5 0.807864 -0.09998900
+ 6 0.353278 -0.10980100
+ 7 0.154488 0.03299300
+ 8 0.067557 0.37763000
+ 9 0.029543 0.40045900
+ 10 0.012919 0.07245300
+S 1
+ 1 0.065057 1.00000000
+S 1
+ 1 0.026027 1.00000000
+P 10
+ 1 9.294210 0.00001100
+ 2 4.233556 -0.00008100
+ 3 1.928405 0.00095500
+ 4 0.878398 -0.00627800
+ 5 0.400114 -0.00916500
+ 6 0.182254 0.01121400
+ 7 0.083018 0.06407600
+ 8 0.037815 0.02733600
+ 9 0.017225 0.02760300
+ 10 0.007846 -0.00537400
+P 1
+ 1 0.085299 1.00000000
+P 1
+ 1 0.034129 1.00000000
+D 1
+ 1 0.117459 1.00000000
+D 1
+ 1 0.046975 1.00000000
+
+MAGNESIUM
+S 10
+ 1 51.711283 0.00001300
+ 2 22.892200 -0.00007900
+ 3 10.134207 0.00038800
+ 4 4.486338 -0.00555700
+ 5 1.986068 0.04709800
+ 6 0.879218 -0.18005200
+ 7 0.389223 -0.07386000
+ 8 0.172306 0.23765800
+ 9 0.076279 0.58477700
+ 10 0.033768 0.23422500
+S 1
+ 1 0.125638 1.00000000
+S 1
+ 1 0.050283 1.00000000
+P 10
+ 1 13.152061 0.00001800
+ 2 6.979476 -0.00004700
+ 3 3.703836 0.00057800
+ 4 1.965535 0.00074300
+ 5 1.043061 -0.00069400
+ 6 0.553527 -0.00734300
+ 7 0.293743 0.01552600
+ 8 0.155882 -0.00661900
+ 9 0.082723 0.07163400
+ 10 0.043899 -0.01927600
+P 1
+ 1 0.412739 1.00000000
+P 1
+ 1 0.165957 1.00000000
+D 1
+ 1 0.235359 1.00000000
+D 1
+ 1 0.093299 1.00000000
+
+$END
diff --git a/data/basis/aug-cc-pvqz b/data/basis/aug-cc-pvqz
index 5539c11d..f09aa892 100644
--- a/data/basis/aug-cc-pvqz
+++ b/data/basis/aug-cc-pvqz
@@ -1,5689 +1,6208 @@
+!----------------------------------------------------------------------
+! Basis Set Exchange
+! Version 2.1.0+44.g1191679.dirty
+! https://www.basissetexchange.org
+!----------------------------------------------------------------------
+! Basis set: aug-cc-pVQZ
+! Description: aug-cc-pVQZ
+! Role: orbital
+! Version: 1 (Data from ccRepo/Grant Hill)
+!----------------------------------------------------------------------
+
+
+$DATA
+
HYDROGEN
-S 3
- 1 82.6400000 0.0020060
- 2 12.4100000 0.0153430
- 3 2.8240000 0.0755790
+S 6
+1 8.264000E+01 2.006000E-03
+2 1.241000E+01 1.534300E-02
+3 2.824000E+00 7.557900E-02
+4 7.977000E-01 2.568750E-01
+5 2.581000E-01 4.973680E-01
+6 8.989000E-02 2.961330E-01
S 1
- 1 0.7977000 1.0000000
+1 7.977000E-01 1.000000E+00
S 1
- 1 0.2581000 1.0000000
+1 2.581000E-01 1.000000E+00
S 1
- 1 0.0898900 1.0000000
+1 8.989000E-02 1.000000E+00
S 1
- 1 0.0236300 1.0000000
+1 0.0236300 1.0000000
P 1
- 1 2.2920000 1.0000000
+1 2.292000E+00 1.000000E+00
P 1
- 1 0.8380000 1.0000000
+1 8.380000E-01 1.000000E+00
P 1
- 1 0.2920000 1.0000000
+1 2.920000E-01 1.000000E+00
P 1
- 1 0.0848000 1.0000000
+1 0.0848000 1.0000000
D 1
- 1 2.0620000 1.0000000
+1 2.062000E+00 1.000000E+00
D 1
- 1 0.6620000 1.0000000
+1 6.620000E-01 1.000000E+00
D 1
- 1 0.1900000 1.0000000
+1 0.1900000 1.0000000
F 1
- 1 1.3970000 1.0000000
+1 1.397000E+00 1.0000000
F 1
- 1 0.3600000 1.0000000
+1 0.3600000 1.0000000
HELIUM
-S 4
- 1 528.5000000 0.0009400
- 2 79.3100000 0.0072140
- 3 18.0500000 0.0359750
- 4 5.0850000 0.1277820
+S 7
+1 5.285000E+02 9.400000E-04
+2 7.931000E+01 7.214000E-03
+3 1.805000E+01 3.597500E-02
+4 5.085000E+00 1.277820E-01
+5 1.609000E+00 3.084700E-01
+6 5.363000E-01 4.530520E-01
+7 1.833000E-01 2.388840E-01
S 1
- 1 1.6090000 1.0000000
+1 1.609000E+00 1.000000E+00
S 1
- 1 0.5363000 1.0000000
+1 5.363000E-01 1.000000E+00
S 1
- 1 0.1833000 1.0000000
+1 1.833000E-01 1.000000E+00
S 1
- 1 0.0481900 1.0000000
+1 0.0481900 1.0000000
P 1
- 1 5.9940000 1.0000000
+1 5.994000E+00 1.000000E+00
P 1
- 1 1.7450000 1.0000000
+1 1.745000E+00 1.000000E+00
P 1
- 1 0.5600000 1.0000000
+1 5.600000E-01 1.000000E+00
P 1
- 1 0.1626000 1.0000000
+1 0.1626000 1.0000000
D 1
- 1 4.2990000 1.0000000
+1 4.299000E+00 1.000000E+00
D 1
- 1 1.2230000 1.0000000
+1 1.223000E+00 1.000000E+00
D 1
- 1 0.3510000 1.0000000
+1 0.3510000 1.0000000
F 1
- 1 2.6800000 1.0000000
+1 2.680000E+00 1.0000000
F 1
- 1 0.6906000 1.0000000
+1 0.6906000 1.0000000
LITHIUM
-S 9
- 1 6601.0000000 0.0001170
- 2 989.7000000 0.0009110
- 3 225.7000000 0.0047280
- 4 64.2900000 0.0191970
- 5 21.1800000 0.0630470
- 6 7.7240000 0.1632080
- 7 3.0030000 0.3148270
- 8 1.2120000 0.3939360
- 9 0.4930000 0.1969180
-S 9
- 1 6601.0000000 -0.0000180
- 2 989.7000000 -0.0001420
- 3 225.7000000 -0.0007410
- 4 64.2900000 -0.0030200
- 5 21.1800000 -0.0101230
- 6 7.7240000 -0.0270940
- 7 3.0030000 -0.0573590
- 8 1.2120000 -0.0938950
- 9 0.4930000 -0.1210910
+S 12
+1 6.601000E+03 1.170000E-04
+2 9.897000E+02 9.110000E-04
+3 2.257000E+02 4.728000E-03
+4 6.429000E+01 1.919700E-02
+5 2.118000E+01 6.304700E-02
+6 7.724000E+00 1.632080E-01
+7 3.003000E+00 3.148270E-01
+8 1.212000E+00 3.939360E-01
+9 4.930000E-01 1.969180E-01
+10 9.515000E-02 9.997000E-03
+11 4.791000E-02 -5.402000E-03
+12 2.220000E-02 1.704000E-03
+S 12
+1 6.601000E+03 -1.800000E-05
+2 9.897000E+02 -1.420000E-04
+3 2.257000E+02 -7.410000E-04
+4 6.429000E+01 -3.020000E-03
+5 2.118000E+01 -1.012300E-02
+6 7.724000E+00 -2.709400E-02
+7 3.003000E+00 -5.735900E-02
+8 1.212000E+00 -9.389500E-02
+9 4.930000E-01 -1.210910E-01
+10 9.515000E-02 2.766080E-01
+11 4.791000E-02 5.495480E-01
+12 2.220000E-02 2.773850E-01
S 1
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S 1
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S 1
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S 1
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S 1
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-P 3
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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G 1
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G 1
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NEON
-S 9
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-S 9
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S 1
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S 1
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S 1
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-P 3
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
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F 1
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G 1
- 1 2.9830000 1.0000000
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G 1
- 1 1.2240000 1.0000000
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SODIUM
-S 16
- 1 1224000.0000000 0.478894E-05
- 2 183200.0000000 0.372395E-04
- 3 41700.0000000 0.195831E-03
- 4 11810.0000000 0.826698E-03
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- 10 44.3100000 0.288708E+00
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- 12 9.7290000 0.206865E+00
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- 14 1.9690000 -0.647736E-03
- 15 0.8890000 0.145878E-02
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-S 16
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-S 16
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S 1
- 1 0.0699300 1.0000000
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S 1
- 1 0.0328900 1.0000000
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S 1
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S 1
- 1 0.0050300 1.0000000
-P 9
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-P 9
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+P 12
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
- 1 0.0487000 1.0000000
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D 1
- 1 0.0210000 1.0000000
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F 1
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F 1
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F 1
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G 1
- 1 0.1722000 1.0000000
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G 1
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MAGNESIUM
-S 13
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- 2 49050.0000000 0.240954E-03
- 3 11150.0000000 0.126660E-02
- 4 3152.0000000 0.533359E-02
- 5 1025.0000000 0.190770E-01
- 6 368.8000000 0.588058E-01
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- 8 58.9600000 0.300716E+00
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-S 13
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- 12 1.7010000 0.577563E+00
- 13 0.7060000 0.335232E+00
-S 13
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- 2 49050.0000000 0.117134E-04
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+S 16
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S 1
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S 1
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S 1
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S 1
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-P 9
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-P 9
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P 1
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P 1
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