mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
commit
18fb8b0324
6
.gitmodules
vendored
Normal file
6
.gitmodules
vendored
Normal file
@ -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
|
28
.travis.yml
28
.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
|
||||
|
20
AUTHORS
Normal file
20
AUTHORS
Normal file
@ -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
|
@ -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.
|
||||
|
||||
|
75
INSTALL.rst
75
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 <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
|
||||
- |OCaml| compiler with |OPAM| package manager
|
||||
- |OCaml| compiler with |OPAM| package manager
|
||||
- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
|
||||
- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : 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 <package>
|
||||
./configure --install=<package>
|
||||
|
||||
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 : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
|
||||
@ -312,26 +327,26 @@ OCaml
|
||||
`<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
|
||||
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
|
||||
|
||||
|
||||
|
||||
|
85
RELEASE_NOTES.org
Normal file
85
RELEASE_NOTES.org
Normal file
@ -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
|
||||
|
||||
|
||||
|
||||
|
43
TODO
43
TODO
@ -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
|
54
bin/qp_basis
Executable file
54
bin/qp_basis
Executable file
@ -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)
|
||||
|
||||
|
@ -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).""")
|
||||
|
||||
|
28
bin/qp_name
28
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["<name>"]+".l"
|
||||
@ -52,21 +52,21 @@ def main(arguments):
|
||||
if found: break
|
||||
|
||||
if not found:
|
||||
print "Error:"
|
||||
print "The variable/subroutine/function \""+arguments["<name>"] \
|
||||
+ "\" 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["<name>"] \
|
||||
+ "\" 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["<name>"]+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)
|
||||
|
||||
|
||||
|
||||
|
@ -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["<name>"]]
|
||||
@ -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)
|
||||
|
@ -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
|
||||
|
@ -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:
|
||||
|
@ -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:
|
||||
|
18
bin/qp_test
18
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:
|
||||
|
@ -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
|
||||
#################
|
||||
|
@ -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
|
||||
#################
|
||||
|
@ -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
|
||||
#################
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
#################
|
63
config/ifort_xHost.cfg
Normal file
63
config/ifort_xHost.cfg
Normal file
@ -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
|
||||
|
@ -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
|
||||
|
||||
|
116
configure
vendored
116
configure
vendored
@ -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=<file> Define a COMPILATION configuration file,
|
||||
in "${QP_ROOT}/config/".
|
||||
in "${QP_ROOT}/config/".
|
||||
-h, --help Print the HELP message
|
||||
-i, --install=<package> INSTALL <package>. 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
|
||||
|
||||
|
||||
|
||||
|
||||
|
@ -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.
|
694
data/basis/2zapa-nr
Normal file
694
data/basis/2zapa-nr
Normal file
@ -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
|
||||
1 0.1491343000E+01 0.8918443113E-01
|
||||
2 0.2906200000E+00 0.4509555912E+00
|
||||
3 0.7534600000E-01 0.6335315822E+00
|
||||
P 1
|
||||
1 0.5955887917E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1953416700E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2518234584E+00 0.1000000000E+01
|
||||
|
||||
BORON
|
||||
S 6
|
||||
1 0.1420825823E+04 0.2928350492E-02
|
||||
2 0.2152418370E+03 0.2246379694E-01
|
||||
3 0.4815927900E+02 0.1064562907E+00
|
||||
4 0.1359598300E+02 0.3174204005E+00
|
||||
5 0.4252199000E+01 0.5147864157E+00
|
||||
6 0.1339979000E+01 0.1952230230E+00
|
||||
S 6
|
||||
1 0.4815927900E+02 -0.9298943696E-03
|
||||
2 0.1359598300E+02 -0.7772015323E-02
|
||||
3 0.4252199000E+01 -0.6043304619E-01
|
||||
4 0.1339979000E+01 -0.8688486619E-01
|
||||
5 0.4040320000E+00 0.4626297967E+00
|
||||
6 0.1164910000E+00 0.6668730181E+00
|
||||
S 1
|
||||
1 0.1107307037E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3215357325E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.6000701000E+01 0.3547815024E-01
|
||||
2 0.1240613000E+01 0.1979358801E+00
|
||||
3 0.3368240000E+00 0.5039660479E+00
|
||||
4 0.9562700000E-01 0.4806845912E+00
|
||||
P 1
|
||||
1 0.9405139564E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2360462671E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3915530981E+00 0.1000000000E+01
|
||||
|
||||
CARBON
|
||||
S 7
|
||||
1 0.4431768960E+04 0.1126061671E-02
|
||||
2 0.6791821200E+03 0.8732020769E-02
|
||||
3 0.1497658010E+03 0.4538037327E-01
|
||||
4 0.4256773700E+02 0.1557978782E+00
|
||||
5 0.1397208900E+02 0.3729581302E+00
|
||||
6 0.4807170000E+01 0.4625091714E+00
|
||||
7 0.1615022000E+01 0.1098400479E+00
|
||||
S 6
|
||||
1 0.4256773700E+02 -0.2310897249E-02
|
||||
2 0.1397208900E+02 -0.1453731954E-01
|
||||
3 0.4807170000E+01 -0.8415643744E-01
|
||||
4 0.1615022000E+01 -0.2037762862E-01
|
||||
5 0.5131410000E+00 0.5458602858E+00
|
||||
6 0.1572840000E+00 0.5560976638E+00
|
||||
S 1
|
||||
1 0.1566899288E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4710599150E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.9442539000E+01 0.3809696951E-01
|
||||
2 0.2001672000E+01 0.2095159860E+00
|
||||
3 0.5455030000E+00 0.5086254921E+00
|
||||
4 0.1516190000E+00 0.4688007911E+00
|
||||
P 1
|
||||
1 0.1579354367E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4087366449E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6074318765E+00 0.1000000000E+01
|
||||
|
||||
NITROGEN
|
||||
S 7
|
||||
1 0.6086361610E+04 0.1121346695E-02
|
||||
2 0.9340025700E+03 0.8677456551E-02
|
||||
3 0.2062607910E+03 0.4508496665E-01
|
||||
4 0.5868250100E+02 0.1553521687E+00
|
||||
5 0.1929300800E+02 0.3736875266E+00
|
||||
6 0.6661753000E+01 0.4612500986E+00
|
||||
7 0.2250012000E+01 0.1103828059E+00
|
||||
S 6
|
||||
1 0.5868250100E+02 -0.2419469256E-02
|
||||
2 0.1929300800E+02 -0.1577551006E-01
|
||||
3 0.6661753000E+01 -0.8682335163E-01
|
||||
4 0.2250012000E+01 -0.8902830622E-02
|
||||
5 0.7174680000E+00 0.5548068925E+00
|
||||
6 0.2184990000E+00 0.5420505988E+00
|
||||
S 1
|
||||
1 0.2134390181E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6069553046E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.2666742400E+02 0.1463545201E-01
|
||||
2 0.5956987000E+01 0.9158483996E-01
|
||||
3 0.1744905000E+01 0.2981215002E+00
|
||||
4 0.5564590000E+00 0.4977481443E+00
|
||||
5 0.1731140000E+00 0.3383848532E+00
|
||||
P 1
|
||||
1 0.2270726086E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5753239271E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8853992832E+00 0.1000000000E+01
|
||||
|
||||
OXYGEN
|
||||
S 7
|
||||
1 0.8037107558E+04 0.1112674636E-02
|
||||
2 0.1232703101E+04 0.8614189090E-02
|
||||
3 0.2722852310E+03 0.4479101384E-01
|
||||
4 0.7746967900E+02 0.1549325322E+00
|
||||
5 0.2548922100E+02 0.3741034002E+00
|
||||
6 0.8825615000E+01 0.4603852435E+00
|
||||
7 0.2995343000E+01 0.1109971843E+00
|
||||
S 6
|
||||
1 0.7746967900E+02 -0.2517634976E-02
|
||||
2 0.2548922100E+02 -0.1680207397E-01
|
||||
3 0.8825615000E+01 -0.8923021683E-01
|
||||
4 0.2995343000E+01 -0.3292778730E-03
|
||||
5 0.9592800000E+00 0.5646333325E+00
|
||||
6 0.2912670000E+00 0.5283721694E+00
|
||||
S 1
|
||||
1 0.2953643385E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7763529957E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.3448340500E+02 0.1590954790E-01
|
||||
2 0.7755883000E+01 0.9960510949E-01
|
||||
3 0.2283024000E+01 0.3099926050E+00
|
||||
4 0.7171690000E+00 0.4905619039E+00
|
||||
5 0.2145740000E+00 0.3373392260E+00
|
||||
P 1
|
||||
1 0.2853356395E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6830216077E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1253413556E+01 0.1000000000E+01
|
||||
|
||||
FLUORINE
|
||||
S 7
|
||||
1 0.1024537363E+05 0.1107583316E-02
|
||||
2 0.1571089738E+04 0.8575751160E-02
|
||||
3 0.3471284760E+03 0.4460623641E-01
|
||||
4 0.9879170100E+02 0.1546687967E+00
|
||||
5 0.3253225600E+02 0.3744276417E+00
|
||||
6 0.1128802800E+02 0.4596521074E+00
|
||||
7 0.3843524000E+01 0.1114646099E+00
|
||||
S 6
|
||||
1 0.9879170100E+02 -0.2590309950E-02
|
||||
2 0.3253225600E+02 -0.1758416480E-01
|
||||
3 0.1128802800E+02 -0.9078089989E-01
|
||||
4 0.3843524000E+01 0.6285889688E-02
|
||||
5 0.1234023000E+01 0.5703225081E+00
|
||||
6 0.3736610000E+00 0.5195039436E+00
|
||||
S 1
|
||||
1 0.3866156976E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9686809809E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.8037271400E+02 0.6372584698E-02
|
||||
2 0.1857364200E+02 0.4432012038E-01
|
||||
3 0.5685417000E+01 0.1689011879E+00
|
||||
4 0.1947181000E+01 0.3620610789E+00
|
||||
5 0.6692920000E+00 0.4413531478E+00
|
||||
6 0.2163470000E+00 0.2433000429E+00
|
||||
P 1
|
||||
1 0.3657761458E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8921714439E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1703134082E+01 0.1000000000E+01
|
||||
|
||||
NEON
|
||||
S 7
|
||||
1 0.1271663197E+05 0.1103964353E-02
|
||||
2 0.1949760861E+04 0.8549482907E-02
|
||||
3 0.4308106350E+03 0.4449311504E-01
|
||||
4 0.1226212130E+03 0.1545645664E+00
|
||||
5 0.4040455200E+02 0.3748712448E+00
|
||||
6 0.1404087700E+02 0.4589717815E+00
|
||||
7 0.4791185000E+01 0.1116279661E+00
|
||||
S 6
|
||||
1 0.1226212130E+03 -0.2648406500E-02
|
||||
2 0.4040455200E+02 -0.1821501066E-01
|
||||
3 0.1404087700E+02 -0.9188546255E-01
|
||||
4 0.4791185000E+01 0.1183218831E-01
|
||||
5 0.1540292000E+01 0.5741358449E+00
|
||||
6 0.4650630000E+00 0.5129223070E+00
|
||||
S 1
|
||||
1 0.5199602174E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1404172680E+00 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9973511900E+02 0.6561710276E-02
|
||||
2 0.2316052700E+02 0.4593871188E-01
|
||||
3 0.7109732000E+01 0.1735039749E+00
|
||||
4 0.2438743000E+01 0.3650309938E+00
|
||||
5 0.8330490000E+00 0.4377372808E+00
|
||||
6 0.2664160000E+00 0.2415491519E+00
|
||||
P 1
|
||||
1 0.5291721764E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8520205300E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2230500121E+01 0.1000000000E+01
|
||||
|
||||
SODIUM
|
||||
S 8
|
||||
1 0.3834447581E+05 0.3602940889E-03
|
||||
2 0.5745096696E+04 0.2838046608E-02
|
||||
3 0.1291337183E+04 0.1469972431E-01
|
||||
4 0.3692975940E+03 0.5722639241E-01
|
||||
5 0.1214239800E+03 0.1738193249E+00
|
||||
6 0.4334908300E+02 0.3783407084E+00
|
||||
7 0.1626778900E+02 0.4136774342E+00
|
||||
8 0.6246765000E+01 0.1115534724E+00
|
||||
S 7
|
||||
1 0.1214239800E+03 -0.3352513095E-02
|
||||
2 0.4334908300E+02 -0.2344590476E-01
|
||||
3 0.1626778900E+02 -0.8623792242E-01
|
||||
4 0.6246765000E+01 -0.1538911682E-01
|
||||
5 0.2356424000E+01 0.4558782686E+00
|
||||
6 0.8109900000E+00 0.5945038867E+00
|
||||
7 0.2244100000E+00 0.6484867676E-01
|
||||
S 4
|
||||
1 0.2356424000E+01 -0.8871285426E-03
|
||||
2 0.8109900000E+00 -0.1058069179E+00
|
||||
3 0.2244100000E+00 -0.1835987973E-01
|
||||
4 0.4095000000E-01 0.1034516090E+01
|
||||
S 1
|
||||
1 0.5874356130E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8379234234E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9757872500E+02 0.1025846770E-01
|
||||
2 0.2255209900E+02 0.6892036284E-01
|
||||
3 0.6907969000E+01 0.2412414456E+00
|
||||
4 0.2301503000E+01 0.4434329402E+00
|
||||
5 0.7666220000E+00 0.4104067114E+00
|
||||
6 0.2156310000E+00 0.8284299222E-01
|
||||
P 4
|
||||
1 0.2301503000E+01 0.4507931390E-02
|
||||
2 0.7666220000E+00 -0.2224968413E-01
|
||||
3 0.2156310000E+00 0.9176752119E-01
|
||||
4 0.3260500000E-01 0.9649449913E+00
|
||||
P 1
|
||||
1 0.7746176482E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4930117000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4657319752E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1008476556E+00 0.1000000000E+01
|
||||
|
||||
MAGNESIUM
|
||||
S 8
|
||||
1 0.3273235380E+05 0.5365397390E-03
|
||||
2 0.5035281120E+04 0.4173405660E-02
|
||||
3 0.1112216400E+04 0.2217672874E-01
|
||||
4 0.3141451920E+03 0.8458359458E-01
|
||||
5 0.1036092110E+03 0.2366887171E+00
|
||||
6 0.3722053900E+02 0.4404612103E+00
|
||||
7 0.1382466000E+02 0.3291285122E+00
|
||||
8 0.5108696000E+01 0.3456535592E-01
|
||||
S 7
|
||||
1 0.1036092110E+03 -0.6909482627E-02
|
||||
2 0.3722053900E+02 -0.4176097019E-01
|
||||
3 0.1382466000E+02 -0.1045892464E+00
|
||||
4 0.5108696000E+01 0.1555821141E+00
|
||||
5 0.1825215000E+01 0.6644031791E+00
|
||||
6 0.6163730000E+00 0.3273265683E+00
|
||||
7 0.1927660000E+00 -0.2021600849E-01
|
||||
S 4
|
||||
1 0.1825215000E+01 -0.3500785208E-01
|
||||
2 0.6163730000E+00 -0.1773664214E+00
|
||||
3 0.1927660000E+00 0.3212208594E+00
|
||||
4 0.5461400000E-01 0.8261938943E+00
|
||||
S 1
|
||||
1 0.4905289106E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1547310700E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8054710902E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1278339780E+03 0.9425167146E-02
|
||||
2 0.2968475900E+02 0.6543505400E-01
|
||||
3 0.9117451000E+01 0.2342608360E+00
|
||||
4 0.3101314000E+01 0.4463824800E+00
|
||||
5 0.1059175000E+01 0.4107565086E+00
|
||||
6 0.3191520000E+00 0.7603532943E-01
|
||||
P 4
|
||||
1 0.3101314000E+01 0.5199500791E-02
|
||||
2 0.1059175000E+01 -0.3335058622E-01
|
||||
3 0.3191520000E+00 0.1789309935E+00
|
||||
4 0.6469000000E-01 0.9084654408E+00
|
||||
P 1
|
||||
1 0.1523890037E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1311223500E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6119371619E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1702595179E+00 0.1000000000E+01
|
||||
|
||||
ALUMINIUM
|
||||
S 8
|
||||
1 0.4082547901E+05 0.4987480205E-03
|
||||
2 0.6270790001E+04 0.3885300865E-02
|
||||
3 0.1385836318E+04 0.2064819658E-01
|
||||
4 0.3917488510E+03 0.7914319494E-01
|
||||
5 0.1292970570E+03 0.2245247883E+00
|
||||
6 0.4651436800E+02 0.4311648501E+00
|
||||
7 0.1734486700E+02 0.3476344203E+00
|
||||
8 0.6468821000E+01 0.4465388495E-01
|
||||
S 7
|
||||
1 0.3917488510E+03 -0.7394639078E-03
|
||||
2 0.1292970570E+03 -0.6838524728E-02
|
||||
3 0.4651436800E+02 -0.4271104197E-01
|
||||
4 0.1734486700E+02 -0.1069549577E+00
|
||||
5 0.6468821000E+01 0.1248287204E+00
|
||||
6 0.2353064000E+01 0.6710983327E+00
|
||||
7 0.8195240000E+00 0.3317426657E+00
|
||||
S 4
|
||||
1 0.2353064000E+01 -0.4818741688E-01
|
||||
2 0.8195240000E+00 -0.2017863949E+00
|
||||
3 0.2689900000E+00 0.4222569591E+00
|
||||
4 0.8179600000E-01 0.7555163020E+00
|
||||
S 1
|
||||
1 0.7613224591E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2210027731E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2331154620E+03 0.4849129857E-02
|
||||
2 0.5485399200E+02 0.3593575073E-01
|
||||
3 0.1716149700E+02 0.1484886158E+00
|
||||
4 0.6115644000E+01 0.3486943796E+00
|
||||
5 0.2271581000E+01 0.4580671100E+00
|
||||
6 0.8250320000E+00 0.2292235795E+00
|
||||
P 5
|
||||
1 0.6115644000E+01 -0.3264616317E-02
|
||||
2 0.2271581000E+01 -0.4242517743E-02
|
||||
3 0.8250320000E+00 -0.6994332094E-02
|
||||
4 0.2704560000E+00 0.3671027570E+00
|
||||
5 0.6975500000E-01 0.7434550205E+00
|
||||
P 1
|
||||
1 0.6296957853E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1632835606E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.9520829872E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2063660192E+00 0.1000000000E+01
|
||||
|
||||
SILICON
|
||||
S 8
|
||||
1 0.4960155294E+05 0.4725011324E-03
|
||||
2 0.7594783503E+04 0.3687559221E-02
|
||||
3 0.1681447696E+04 0.1954954576E-01
|
||||
4 0.4760480160E+03 0.7517153296E-01
|
||||
5 0.1571213020E+03 0.2158659567E+00
|
||||
6 0.5651703800E+02 0.4240914230E+00
|
||||
7 0.2113061900E+02 0.3601669575E+00
|
||||
8 0.7948902000E+01 0.5293035425E-01
|
||||
S 7
|
||||
1 0.1571213020E+03 -0.6131757363E-02
|
||||
2 0.5651703800E+02 -0.3852121276E-01
|
||||
3 0.2113061900E+02 -0.1089044354E+00
|
||||
4 0.7948902000E+01 0.1092366340E+00
|
||||
5 0.2940645000E+01 0.6634200424E+00
|
||||
6 0.1050417000E+01 0.3640596774E+00
|
||||
7 0.3554940000E+00 -0.1952083272E-01
|
||||
S 4
|
||||
1 0.2940645000E+01 -0.5888572504E-01
|
||||
2 0.1050417000E+01 -0.2090662605E+00
|
||||
3 0.3554940000E+00 0.4738999763E+00
|
||||
4 0.1112000000E+00 0.7179628577E+00
|
||||
S 1
|
||||
1 0.1041166186E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3168183347E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2625857090E+03 0.5331646312E-02
|
||||
2 0.6179888800E+02 0.3982295301E-01
|
||||
3 0.1928091600E+02 0.1627058360E+00
|
||||
4 0.6887412000E+01 0.3724389869E+00
|
||||
5 0.2547172000E+01 0.4645605590E+00
|
||||
6 0.9124430000E+00 0.1763045887E+00
|
||||
P 5
|
||||
1 0.6887412000E+01 -0.2726415092E-02
|
||||
2 0.2547172000E+01 -0.1259369596E-01
|
||||
3 0.9124430000E+00 0.4349643620E-01
|
||||
4 0.3028160000E+00 0.4758643139E+00
|
||||
5 0.8996900000E-01 0.6032366053E+00
|
||||
P 1
|
||||
1 0.8727769099E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2499303054E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1340694732E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2835946390E+00 0.1000000000E+01
|
||||
|
||||
PHOSPHORUS
|
||||
S 8
|
||||
1 0.5909335023E+05 0.4527086341E-03
|
||||
2 0.9023148429E+04 0.3538123901E-02
|
||||
3 0.2001094330E+04 0.1871285114E-01
|
||||
4 0.5673109070E+03 0.7213118706E-01
|
||||
5 0.1872126000E+03 0.2092043482E+00
|
||||
6 0.6731761600E+02 0.4182568073E+00
|
||||
7 0.2522118500E+02 0.3694143802E+00
|
||||
8 0.9556388000E+01 0.5999791644E-01
|
||||
S 7
|
||||
1 0.5673109070E+03 -0.6650458265E-03
|
||||
2 0.1872126000E+03 -0.6278942133E-02
|
||||
3 0.6731761600E+02 -0.4048843031E-01
|
||||
4 0.2522118500E+02 -0.1100411629E+00
|
||||
5 0.9556388000E+01 0.9049651146E-01
|
||||
6 0.3584991000E+01 0.6662061276E+00
|
||||
7 0.1306440000E+01 0.3625408319E+00
|
||||
S 4
|
||||
1 0.3584991000E+01 -0.6458531010E-01
|
||||
2 0.1306440000E+01 -0.2160550273E+00
|
||||
3 0.4519060000E+00 0.5102471601E+00
|
||||
4 0.1434700000E+00 0.6922733729E+00
|
||||
S 1
|
||||
1 0.1344021939E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3942858667E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3097911890E+03 0.5306290849E-02
|
||||
2 0.7298400300E+02 0.4001884086E-01
|
||||
3 0.2280767300E+02 0.1642557963E+00
|
||||
4 0.8187361000E+01 0.3784539000E+00
|
||||
5 0.3049072000E+01 0.4656224281E+00
|
||||
6 0.1102292000E+01 0.1622231590E+00
|
||||
P 5
|
||||
1 0.8187361000E+01 -0.3193621694E-02
|
||||
2 0.3049072000E+01 -0.1616477772E-01
|
||||
3 0.1102292000E+01 0.7402110937E-01
|
||||
4 0.3725850000E+00 0.5202271126E+00
|
||||
5 0.1159720000E+00 0.5346492324E+00
|
||||
P 1
|
||||
1 0.1176148966E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3391675834E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1671078011E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3761010137E+00 0.1000000000E+01
|
||||
|
||||
SULFUR
|
||||
S 8
|
||||
1 0.6909063871E+05 0.4387995563E-03
|
||||
2 0.1053024604E+05 0.3432127370E-02
|
||||
3 0.2338469943E+04 0.1811987347E-01
|
||||
4 0.6636123990E+03 0.6997127864E-01
|
||||
5 0.2189555130E+03 0.2044452401E+00
|
||||
6 0.7871016600E+02 0.4138878758E+00
|
||||
7 0.2953735300E+02 0.3757729840E+00
|
||||
8 0.1125432700E+02 0.6540991854E-01
|
||||
S 7
|
||||
1 0.6636123990E+03 -0.6434491907E-03
|
||||
2 0.2189555130E+03 -0.6145249869E-02
|
||||
3 0.7871016600E+02 -0.3997291772E-01
|
||||
4 0.2953735300E+02 -0.1113315720E+00
|
||||
5 0.1125432700E+02 0.8090191229E-01
|
||||
6 0.4267535000E+01 0.6657903953E+00
|
||||
7 0.1579281000E+01 0.3701202757E+00
|
||||
S 4
|
||||
1 0.4267535000E+01 -0.7142092823E-01
|
||||
2 0.1579281000E+01 -0.2179502883E+00
|
||||
3 0.5555790000E+00 0.5425902593E+00
|
||||
4 0.1784570000E+00 0.6673922764E+00
|
||||
S 1
|
||||
1 0.1687951056E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4853805949E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3563286260E+03 0.5401161688E-02
|
||||
2 0.8397446900E+02 0.4095258891E-01
|
||||
3 0.2629578500E+02 0.1680574946E+00
|
||||
4 0.9467111000E+01 0.3874413537E+00
|
||||
5 0.3545298000E+01 0.4632448655E+00
|
||||
6 0.1292540000E+01 0.1465188185E+00
|
||||
P 5
|
||||
1 0.9467111000E+01 -0.3829600704E-02
|
||||
2 0.3545298000E+01 -0.1882778794E-01
|
||||
3 0.1292540000E+01 0.1104480480E+00
|
||||
4 0.4395040000E+00 0.5430389378E+00
|
||||
5 0.1352320000E+00 0.4889929135E+00
|
||||
P 1
|
||||
1 0.1405972125E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3937582884E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2178154923E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4771591702E+00 0.1000000000E+01
|
||||
|
||||
CHLORINE
|
||||
S 8
|
||||
1 0.7979453309E+05 0.4275413947E-03
|
||||
2 0.1214195268E+05 0.3346523476E-02
|
||||
3 0.2699328154E+04 0.1764234074E-01
|
||||
4 0.7666154550E+03 0.6822944122E-01
|
||||
5 0.2528930690E+03 0.2005845580E+00
|
||||
6 0.9088789100E+02 0.4101963998E+00
|
||||
7 0.3415517000E+02 0.3807853908E+00
|
||||
8 0.1307582000E+02 0.7004027544E-01
|
||||
S 7
|
||||
1 0.7666154550E+03 -0.6262609041E-03
|
||||
2 0.2528930690E+03 -0.6046036693E-02
|
||||
3 0.9088789100E+02 -0.3959179631E-01
|
||||
4 0.3415517000E+02 -0.1124541765E+00
|
||||
5 0.1307582000E+02 0.7328691275E-01
|
||||
6 0.5003144000E+01 0.6655596413E+00
|
||||
7 0.1875025000E+01 0.3760646876E+00
|
||||
S 5
|
||||
1 0.1307582000E+02 0.2210333984E-02
|
||||
2 0.5003144000E+01 -0.8391342874E-01
|
||||
3 0.1875025000E+01 -0.2159891771E+00
|
||||
4 0.6683870000E+00 0.5631145456E+00
|
||||
5 0.2163320000E+00 0.6517126381E+00
|
||||
S 1
|
||||
1 0.2072007030E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5800129414E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4075055500E+03 0.5450849435E-02
|
||||
2 0.9607226300E+02 0.4153463234E-01
|
||||
3 0.3014191300E+02 0.1706146413E+00
|
||||
4 0.1088240500E+02 0.3941475213E+00
|
||||
5 0.4098621000E+01 0.4604289055E+00
|
||||
6 0.1509131000E+01 0.1357630349E+00
|
||||
P 5
|
||||
1 0.1088240500E+02 -0.4746765202E-02
|
||||
2 0.4098621000E+01 -0.1983797362E-01
|
||||
3 0.1509131000E+01 0.1374920328E+00
|
||||
4 0.5190200000E+00 0.5542908524E+00
|
||||
5 0.1601450000E+00 0.4569224728E+00
|
||||
P 1
|
||||
1 0.1743614453E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4718451221E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3083780711E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5932966344E+00 0.1000000000E+01
|
||||
|
||||
ARGON
|
||||
S 9
|
||||
1 0.9108072877E+05 0.4188709077E-03
|
||||
2 0.1383967937E+05 0.3280153768E-02
|
||||
3 0.3080216121E+04 0.1726656599E-01
|
||||
4 0.8755900160E+03 0.6681974266E-01
|
||||
5 0.2888562720E+03 0.1974342709E+00
|
||||
6 0.1038047600E+03 0.4068612238E+00
|
||||
7 0.3905749900E+02 0.3847290288E+00
|
||||
8 0.1501248800E+02 0.7349683796E-01
|
||||
9 0.5787508000E+01 0.1323187019E-02
|
||||
S 7
|
||||
1 0.8755900160E+03 -0.5962113103E-03
|
||||
2 0.2888562720E+03 -0.5998182523E-02
|
||||
3 0.1038047600E+03 -0.3896149822E-01
|
||||
4 0.3905749900E+02 -0.1137301081E+00
|
||||
5 0.1501248800E+02 0.6912837654E-01
|
||||
6 0.5787508000E+01 0.6587496584E+00
|
||||
7 0.2191690000E+01 0.3862703852E+00
|
||||
S 6
|
||||
1 0.3905749900E+02 0.5091331303E-04
|
||||
2 0.1501248800E+02 0.3183357322E-02
|
||||
3 0.5787508000E+01 -0.9313800065E-01
|
||||
4 0.2191690000E+01 -0.2117032651E+00
|
||||
5 0.7896030000E+00 0.5792393623E+00
|
||||
6 0.2569330000E+00 0.6380094534E+00
|
||||
S 1
|
||||
1 0.8192685943E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8360475600E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4626698740E+03 0.5477653527E-02
|
||||
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
|
||||
1 0.3429081400E+02 -0.2173526680E-02
|
||||
2 0.1241350700E+02 -0.7888769039E-02
|
||||
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
|
||||
1 0.1004779280E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5879701400E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1842774737E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7211428877E+00 0.1000000000E+01
|
||||
$END
|
||||
|
||||
|
||||
|
955
data/basis/2zapa-nr-cv
Normal file
955
data/basis/2zapa-nr-cv
Normal file
@ -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
|
||||
|
||||
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 0.2383933700E+02 1.0000000
|
||||
S 1
|
||||
1 0.4806905000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5540860000E+00 1.0000000
|
||||
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 0.8269898000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2071170000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2329490000E+00 1.0000000
|
||||
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 0.4510395900E+02 1.0000000
|
||||
S 1
|
||||
1 0.9046168000E+01 1.0000000
|
||||
S 1
|
||||
1 0.7685220000E+00 1.0000000
|
||||
S 1
|
||||
1 0.6529029979E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1969485100E-01 0.1000000000E+01
|
||||
P 3
|
||||
1 0.1491343000E+01 0.8918443113E-01
|
||||
2 0.2906200000E+00 0.4509555912E+00
|
||||
3 0.7534600000E-01 0.6335315822E+00
|
||||
P 1
|
||||
1 0.1546231000E+02 1.0000000
|
||||
P 1
|
||||
1 0.3944768000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2349450000E+00 1.0000000
|
||||
P 1
|
||||
1 0.5955887917E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1953416700E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2518234584E+00 0.1000000000E+01
|
||||
|
||||
BORON
|
||||
S 6
|
||||
1 0.1420825823E+04 0.2928350492E-02
|
||||
2 0.2152418370E+03 0.2246379694E-01
|
||||
3 0.4815927900E+02 0.1064562907E+00
|
||||
4 0.1359598300E+02 0.3174204005E+00
|
||||
5 0.4252199000E+01 0.5147864157E+00
|
||||
6 0.1339979000E+01 0.1952230230E+00
|
||||
S 6
|
||||
1 0.4815927900E+02 -0.9298943696E-03
|
||||
2 0.1359598300E+02 -0.7772015323E-02
|
||||
3 0.4252199000E+01 -0.6043304619E-01
|
||||
4 0.1339979000E+01 -0.8688486619E-01
|
||||
5 0.4040320000E+00 0.4626297967E+00
|
||||
6 0.1164910000E+00 0.6668730181E+00
|
||||
S 1
|
||||
1 0.4319623100E+02 1.0000000
|
||||
S 1
|
||||
1 0.2718021000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5486050000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1107307037E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3215357325E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.6000701000E+01 0.3547815024E-01
|
||||
2 0.1240613000E+01 0.1979358801E+00
|
||||
3 0.3368240000E+00 0.5039660479E+00
|
||||
4 0.9562700000E-01 0.4806845912E+00
|
||||
P 1
|
||||
1 0.2476782100E+02 1.0000000
|
||||
P 1
|
||||
1 0.6365566000E+01 1.0000000
|
||||
P 1
|
||||
1 0.59869000000E+00 1.0000000
|
||||
P 1
|
||||
1 0.9405139564E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2360462671E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3915530981E+00 0.1000000000E+01
|
||||
|
||||
CARBON
|
||||
S 7
|
||||
1 0.4431768960E+04 0.1126061671E-02
|
||||
2 0.6791821200E+03 0.8732020769E-02
|
||||
3 0.1497658010E+03 0.4538037327E-01
|
||||
4 0.4256773700E+02 0.1557978782E+00
|
||||
5 0.1397208900E+02 0.3729581302E+00
|
||||
6 0.4807170000E+01 0.4625091714E+00
|
||||
7 0.1615022000E+01 0.1098400479E+00
|
||||
S 6
|
||||
1 0.4256773700E+02 -0.2310897249E-02
|
||||
2 0.1397208900E+02 -0.1453731954E-01
|
||||
3 0.4807170000E+01 -0.8415643744E-01
|
||||
4 0.1615022000E+01 -0.2037762862E-01
|
||||
5 0.5131410000E+00 0.5458602858E+00
|
||||
6 0.1572840000E+00 0.5560976638E+00
|
||||
S 1
|
||||
1 0.6366291800E+02 1.0000000
|
||||
S 1
|
||||
1 0.4055751000E+01 1.0000000
|
||||
S 1
|
||||
1 0.7971800000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1566899288E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4710599150E-01 0.1000000000E+01
|
||||
P 4
|
||||
1 0.9442539000E+01 0.3809696951E-01
|
||||
2 0.2001672000E+01 0.2095159860E+00
|
||||
3 0.5455030000E+00 0.5086254921E+00
|
||||
4 0.1516190000E+00 0.4688007911E+00
|
||||
P 1
|
||||
1 0.3649062000E+02 1.0000000
|
||||
P 1
|
||||
1 0.9449406000E+01 1.0000000
|
||||
P 1
|
||||
1 0.1221640000E+01 1.0000000
|
||||
P 1
|
||||
1 0.1579354367E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4087366449E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6074318765E+00 0.1000000000E+01
|
||||
|
||||
NITROGEN
|
||||
S 7
|
||||
1 0.6086361610E+04 0.1121346695E-02
|
||||
2 0.9340025700E+03 0.8677456551E-02
|
||||
3 0.2062607910E+03 0.4508496665E-01
|
||||
4 0.5868250100E+02 0.1553521687E+00
|
||||
5 0.1929300800E+02 0.3736875266E+00
|
||||
6 0.6661753000E+01 0.4612500986E+00
|
||||
7 0.2250012000E+01 0.1103828059E+00
|
||||
S 6
|
||||
1 0.5868250100E+02 -0.2419469256E-02
|
||||
2 0.1929300800E+02 -0.1577551006E-01
|
||||
3 0.6661753000E+01 -0.8682335163E-01
|
||||
4 0.2250012000E+01 -0.8902830622E-02
|
||||
5 0.7174680000E+00 0.5548068925E+00
|
||||
6 0.2184990000E+00 0.5420505988E+00
|
||||
S 1
|
||||
1 0.8618671600E+02 1.0000000
|
||||
S 1
|
||||
1 0.5541368000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1087540000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2134390181E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6069553046E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.2666742400E+02 0.1463545201E-01
|
||||
2 0.5956987000E+01 0.9158483996E-01
|
||||
3 0.1744905000E+01 0.2981215002E+00
|
||||
4 0.5564590000E+00 0.4977481443E+00
|
||||
5 0.1731140000E+00 0.3383848532E+00
|
||||
P 1
|
||||
1 0.5042692800E+02 1.0000000
|
||||
P 1
|
||||
1 0.1311195400E+02 1.0000000
|
||||
P 1
|
||||
1 0.1725500000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2270726086E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5753239271E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.8853992832E+00 0.1000000000E+01
|
||||
|
||||
OXYGEN
|
||||
S 7
|
||||
1 0.8037107558E+04 0.1112674636E-02
|
||||
2 0.1232703101E+04 0.8614189090E-02
|
||||
3 0.2722852310E+03 0.4479101384E-01
|
||||
4 0.7746967900E+02 0.1549325322E+00
|
||||
5 0.2548922100E+02 0.3741034002E+00
|
||||
6 0.8825615000E+01 0.4603852435E+00
|
||||
7 0.2995343000E+01 0.1109971843E+00
|
||||
S 6
|
||||
1 0.7746967900E+02 -0.2517634976E-02
|
||||
2 0.2548922100E+02 -0.1680207397E-01
|
||||
3 0.8825615000E+01 -0.8923021683E-01
|
||||
4 0.2995343000E+01 -0.3292778730E-03
|
||||
5 0.9592800000E+00 0.5646333325E+00
|
||||
6 0.2912670000E+00 0.5283721694E+00
|
||||
S 1
|
||||
1 0.1116301760E+03 1.0000000
|
||||
S 1
|
||||
1 0.7235349000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1461800000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2953643385E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7763529957E-01 0.1000000000E+01
|
||||
P 5
|
||||
1 0.3448340500E+02 0.1590954790E-01
|
||||
2 0.7755883000E+01 0.9960510949E-01
|
||||
3 0.2283024000E+01 0.3099926050E+00
|
||||
4 0.7171690000E+00 0.4905619039E+00
|
||||
5 0.2145740000E+00 0.3373392260E+00
|
||||
P 1
|
||||
1 0.6642733800E+02 1.0000000
|
||||
P 1
|
||||
1 0.1731429000E+02 1.0000000
|
||||
P 1
|
||||
1 0.2222690000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2853356395E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6830216077E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1253413556E+01 0.1000000000E+01
|
||||
|
||||
FLUORINE
|
||||
S 7
|
||||
1 0.1024537363E+05 0.1107583316E-02
|
||||
2 0.1571089738E+04 0.8575751160E-02
|
||||
3 0.3471284760E+03 0.4460623641E-01
|
||||
4 0.9879170100E+02 0.1546687967E+00
|
||||
5 0.3253225600E+02 0.3744276417E+00
|
||||
6 0.1128802800E+02 0.4596521074E+00
|
||||
7 0.3843524000E+01 0.1114646099E+00
|
||||
S 6
|
||||
1 0.9879170100E+02 -0.2590309950E-02
|
||||
2 0.3253225600E+02 -0.1758416480E-01
|
||||
3 0.1128802800E+02 -0.9078089989E-01
|
||||
4 0.3843524000E+01 0.6285889688E-02
|
||||
5 0.1234023000E+01 0.5703225081E+00
|
||||
6 0.3736610000E+00 0.5195039436E+00
|
||||
S 1
|
||||
1 0.1386982750E+03 1.0000000
|
||||
S 1
|
||||
1 0.9023519000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1867700000E+01 1.0000000
|
||||
S 1
|
||||
1 0.3866156976E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.9686809809E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.8037271400E+02 0.6372584698E-02
|
||||
2 0.1857364200E+02 0.4432012038E-01
|
||||
3 0.5685417000E+01 0.1689011879E+00
|
||||
4 0.1947181000E+01 0.3620610789E+00
|
||||
5 0.6692920000E+00 0.4413531478E+00
|
||||
6 0.2163470000E+00 0.2433000429E+00
|
||||
P 1
|
||||
1 0.8467565300E+02 1.0000000
|
||||
P 1
|
||||
1 0.2212758400E+02 1.0000000
|
||||
P 1
|
||||
1 0.2844900000E+01 1.0000000
|
||||
P 1
|
||||
1 0.3657761458E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8921714439E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1703134082E+01 0.1000000000E+01
|
||||
|
||||
NEON
|
||||
S 7
|
||||
1 0.1271663197E+05 0.1103964353E-02
|
||||
2 0.1949760861E+04 0.8549482907E-02
|
||||
3 0.4308106350E+03 0.4449311504E-01
|
||||
4 0.1226212130E+03 0.1545645664E+00
|
||||
5 0.4040455200E+02 0.3748712448E+00
|
||||
6 0.1404087700E+02 0.4589717815E+00
|
||||
7 0.4791185000E+01 0.1116279661E+00
|
||||
S 6
|
||||
1 0.1226212130E+03 -0.2648406500E-02
|
||||
2 0.4040455200E+02 -0.1821501066E-01
|
||||
3 0.1404087700E+02 -0.9188546255E-01
|
||||
4 0.4791185000E+01 0.1183218831E-01
|
||||
5 0.1540292000E+01 0.5741358449E+00
|
||||
6 0.4650630000E+00 0.5129223070E+00
|
||||
S 1
|
||||
1 0.1687700700E+03 1.0000000
|
||||
S 1
|
||||
1 0.1102362300E+02 1.0000000
|
||||
S 1
|
||||
1 0.2394120000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5199602174E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1404172680E+00 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9973511900E+02 0.6561710276E-02
|
||||
2 0.2316052700E+02 0.4593871188E-01
|
||||
3 0.7109732000E+01 0.1735039749E+00
|
||||
4 0.2438743000E+01 0.3650309938E+00
|
||||
5 0.8330490000E+00 0.4377372808E+00
|
||||
6 0.2664160000E+00 0.2415491519E+00
|
||||
P 1
|
||||
1 0.1058238310E+03 1.0000000
|
||||
P 1
|
||||
1 0.2775301200E+02 1.0000000
|
||||
P 1
|
||||
1 0.3832240000E+01 1.0000000
|
||||
P 1
|
||||
1 0.5291721764E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8520205300E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2230500121E+01 0.1000000000E+01
|
||||
|
||||
SODIUM
|
||||
S 8
|
||||
1 0.3834447581E+05 0.3602940889E-03
|
||||
2 0.5745096696E+04 0.2838046608E-02
|
||||
3 0.1291337183E+04 0.1469972431E-01
|
||||
4 0.3692975940E+03 0.5722639241E-01
|
||||
5 0.1214239800E+03 0.1738193249E+00
|
||||
6 0.4334908300E+02 0.3783407084E+00
|
||||
7 0.1626778900E+02 0.4136774342E+00
|
||||
8 0.6246765000E+01 0.1115534724E+00
|
||||
S 7
|
||||
1 0.1214239800E+03 -0.3352513095E-02
|
||||
2 0.4334908300E+02 -0.2344590476E-01
|
||||
3 0.1626778900E+02 -0.8623792242E-01
|
||||
4 0.6246765000E+01 -0.1538911682E-01
|
||||
5 0.2356424000E+01 0.4558782686E+00
|
||||
6 0.8109900000E+00 0.5945038867E+00
|
||||
7 0.2244100000E+00 0.6484867676E-01
|
||||
S 4
|
||||
1 0.2356424000E+01 -0.8871285426E-03
|
||||
2 0.8109900000E+00 -0.1058069179E+00
|
||||
3 0.2244100000E+00 -0.1835987973E-01
|
||||
4 0.4095000000E-01 0.1034516090E+01
|
||||
S 1
|
||||
1 0.2054912600E+02 1.0000000
|
||||
S 1
|
||||
1 0.6827759000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2268626000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5874356130E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8379234234E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.9757872500E+02 0.1025846770E-01
|
||||
2 0.2255209900E+02 0.6892036284E-01
|
||||
3 0.6907969000E+01 0.2412414456E+00
|
||||
4 0.2301503000E+01 0.4434329402E+00
|
||||
5 0.7666220000E+00 0.4104067114E+00
|
||||
6 0.2156310000E+00 0.8284299222E-01
|
||||
P 4
|
||||
1 0.2301503000E+01 0.4507931390E-02
|
||||
2 0.7666220000E+00 -0.2224968413E-01
|
||||
3 0.2156310000E+00 0.9176752119E-01
|
||||
4 0.3260500000E-01 0.9649449913E+00
|
||||
P 1
|
||||
1 0.6420210900E+02 1.0000000
|
||||
P 1
|
||||
1 0.6582819000E+01 1.0000000
|
||||
P 1
|
||||
1 0.6749540000E+00 1.0000000
|
||||
P 1
|
||||
1 0.7746176482E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4930117000E-02 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6495397000E+01 1.0000000
|
||||
D 1
|
||||
1 0.1736025000E+01 1.0000000
|
||||
D 1
|
||||
1 0.4657319752E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1008476556E+00 0.1000000000E+01
|
||||
|
||||
MAGNESIUM
|
||||
S 8
|
||||
1 0.3273235380E+05 0.5365397390E-03
|
||||
2 0.5035281120E+04 0.4173405660E-02
|
||||
3 0.1112216400E+04 0.2217672874E-01
|
||||
4 0.3141451920E+03 0.8458359458E-01
|
||||
5 0.1036092110E+03 0.2366887171E+00
|
||||
6 0.3722053900E+02 0.4404612103E+00
|
||||
7 0.1382466000E+02 0.3291285122E+00
|
||||
8 0.5108696000E+01 0.3456535592E-01
|
||||
S 7
|
||||
1 0.1036092110E+03 -0.6909482627E-02
|
||||
2 0.3722053900E+02 -0.4176097019E-01
|
||||
3 0.1382466000E+02 -0.1045892464E+00
|
||||
4 0.5108696000E+01 0.1555821141E+00
|
||||
5 0.1825215000E+01 0.6644031791E+00
|
||||
6 0.6163730000E+00 0.3273265683E+00
|
||||
7 0.1927660000E+00 -0.2021600849E-01
|
||||
S 4
|
||||
1 0.1825215000E+01 -0.3500785208E-01
|
||||
2 0.6163730000E+00 -0.1773664214E+00
|
||||
3 0.1927660000E+00 0.3212208594E+00
|
||||
4 0.5461400000E-01 0.8261938943E+00
|
||||
S 1
|
||||
1 0.2535836400E+02 1.0000000
|
||||
S 1
|
||||
1 0.8608040000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2922048000E+01 1.0000000
|
||||
S 1
|
||||
1 0.9919057000E+00 1.0000000
|
||||
S 1
|
||||
1 0.2205807000E+00 1.0000000
|
||||
S 1
|
||||
1 0.4905289106E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1547310700E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8054710902E-02 0.1000000000E+01
|
||||
P 6
|
||||
1 0.1278339780E+03 0.9425167146E-02
|
||||
2 0.2968475900E+02 0.6543505400E-01
|
||||
3 0.9117451000E+01 0.2342608360E+00
|
||||
4 0.3101314000E+01 0.4463824800E+00
|
||||
5 0.1059175000E+01 0.4107565086E+00
|
||||
6 0.3191520000E+00 0.7603532943E-01
|
||||
P 4
|
||||
1 0.3101314000E+01 0.5199500791E-02
|
||||
2 0.1059175000E+01 -0.3335058622E-01
|
||||
3 0.3191520000E+00 0.1789309935E+00
|
||||
4 0.6469000000E-01 0.9084654408E+00
|
||||
P 1
|
||||
1 0.7535217200E+02 1.0000000
|
||||
P 1
|
||||
1 0.8964418000E+01 1.0000000
|
||||
P 1
|
||||
1 0.1066470000E+01 1.0000000
|
||||
P 1
|
||||
1 0.4031356000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1523890037E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1311223500E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1019489800E+02 1.0000000
|
||||
D 1
|
||||
1 0.2901793000E+01 1.0000000
|
||||
D 1
|
||||
1 0.6119371619E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1702595179E+00 0.1000000000E+01
|
||||
|
||||
ALUMINIUM
|
||||
S 8
|
||||
1 0.4082547901E+05 0.4987480205E-03
|
||||
2 0.6270790001E+04 0.3885300865E-02
|
||||
3 0.1385836318E+04 0.2064819658E-01
|
||||
4 0.3917488510E+03 0.7914319494E-01
|
||||
5 0.1292970570E+03 0.2245247883E+00
|
||||
6 0.4651436800E+02 0.4311648501E+00
|
||||
7 0.1734486700E+02 0.3476344203E+00
|
||||
8 0.6468821000E+01 0.4465388495E-01
|
||||
S 7
|
||||
1 0.3917488510E+03 -0.7394639078E-03
|
||||
2 0.1292970570E+03 -0.6838524728E-02
|
||||
3 0.4651436800E+02 -0.4271104197E-01
|
||||
4 0.1734486700E+02 -0.1069549577E+00
|
||||
5 0.6468821000E+01 0.1248287204E+00
|
||||
6 0.2353064000E+01 0.6710983327E+00
|
||||
7 0.8195240000E+00 0.3317426657E+00
|
||||
S 4
|
||||
1 0.2353064000E+01 -0.4818741688E-01
|
||||
2 0.8195240000E+00 -0.2017863949E+00
|
||||
3 0.2689900000E+00 0.4222569591E+00
|
||||
4 0.8179600000E-01 0.7555163020E+00
|
||||
S 1
|
||||
1 0.3076459300E+02 1.0000000
|
||||
S 1
|
||||
1 0.1060430800E+02 1.0000000
|
||||
S 1
|
||||
1 0.3655219000E+01 1.0000000
|
||||
S 1
|
||||
1 0.5275220000E+00 1.0000000
|
||||
S 1
|
||||
1 0.7613224591E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2210027731E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2331154620E+03 0.4849129857E-02
|
||||
2 0.5485399200E+02 0.3593575073E-01
|
||||
3 0.1716149700E+02 0.1484886158E+00
|
||||
4 0.6115644000E+01 0.3486943796E+00
|
||||
5 0.2271581000E+01 0.4580671100E+00
|
||||
6 0.8250320000E+00 0.2292235795E+00
|
||||
P 5
|
||||
1 0.6115644000E+01 -0.3264616317E-02
|
||||
2 0.2271581000E+01 -0.4242517743E-02
|
||||
3 0.8250320000E+00 -0.6994332094E-02
|
||||
4 0.2704560000E+00 0.3671027570E+00
|
||||
5 0.6975500000E-01 0.7434550205E+00
|
||||
P 1
|
||||
1 0.8872513400E+02 1.0000000
|
||||
P 1
|
||||
1 0.1129368700E+02 1.0000000
|
||||
P 1
|
||||
1 0.1437556000E+01 1.0000000
|
||||
P 1
|
||||
1 0.3008690000E+00 1.0000000
|
||||
P 1
|
||||
1 0.6296957853E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1632835606E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1368660000E+02 1.0000000
|
||||
D 1
|
||||
1 0.3959412000E+01 1.0000000
|
||||
D 1
|
||||
1 0.9520829872E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2063660192E+00 0.1000000000E+01
|
||||
|
||||
SILICON
|
||||
S 8
|
||||
1 0.4960155294E+05 0.4725011324E-03
|
||||
2 0.7594783503E+04 0.3687559221E-02
|
||||
3 0.1681447696E+04 0.1954954576E-01
|
||||
4 0.4760480160E+03 0.7517153296E-01
|
||||
5 0.1571213020E+03 0.2158659567E+00
|
||||
6 0.5651703800E+02 0.4240914230E+00
|
||||
7 0.2113061900E+02 0.3601669575E+00
|
||||
8 0.7948902000E+01 0.5293035425E-01
|
||||
S 7
|
||||
1 0.1571213020E+03 -0.6131757363E-02
|
||||
2 0.5651703800E+02 -0.3852121276E-01
|
||||
3 0.2113061900E+02 -0.1089044354E+00
|
||||
4 0.7948902000E+01 0.1092366340E+00
|
||||
5 0.2940645000E+01 0.6634200424E+00
|
||||
6 0.1050417000E+01 0.3640596774E+00
|
||||
7 0.3554940000E+00 -0.1952083272E-01
|
||||
S 4
|
||||
1 0.2940645000E+01 -0.5888572504E-01
|
||||
2 0.1050417000E+01 -0.2090662605E+00
|
||||
3 0.3554940000E+00 0.4738999763E+00
|
||||
4 0.1112000000E+00 0.7179628577E+00
|
||||
S 1
|
||||
1 0.3758696000E+02 1.0000000
|
||||
S 1
|
||||
1 0.1320427700E+02 1.0000000
|
||||
S 1
|
||||
1 0.4638655000E+01 1.0000000
|
||||
S 1
|
||||
1 0.6949540000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1041166186E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3168183347E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.2625857090E+03 0.5331646312E-02
|
||||
2 0.6179888800E+02 0.3982295301E-01
|
||||
3 0.1928091600E+02 0.1627058360E+00
|
||||
4 0.6887412000E+01 0.3724389869E+00
|
||||
5 0.2547172000E+01 0.4645605590E+00
|
||||
6 0.9124430000E+00 0.1763045887E+00
|
||||
P 5
|
||||
1 0.6887412000E+01 -0.2726415092E-02
|
||||
2 0.2547172000E+01 -0.1259369596E-01
|
||||
3 0.9124430000E+00 0.4349643620E-01
|
||||
4 0.3028160000E+00 0.4758643139E+00
|
||||
5 0.8996900000E-01 0.6032366053E+00
|
||||
P 1
|
||||
1 0.1035424740E+03 1.0000000
|
||||
P 1
|
||||
1 0.1395634300E+02 1.0000000
|
||||
P 1
|
||||
1 0.1881156000E+01 1.0000000
|
||||
P 1
|
||||
1 0.4051950000E+00 1.0000000
|
||||
P 1
|
||||
1 0.8727769099E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2499303054E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1768897300E+02 1.0000000
|
||||
D 1
|
||||
1 0.5172141000E+01 1.0000000
|
||||
D 1
|
||||
1 0.1340694732E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2835946390E+00 0.1000000000E+01
|
||||
|
||||
PHOSPHORUS
|
||||
S 8
|
||||
1 0.5909335023E+05 0.4527086341E-03
|
||||
2 0.9023148429E+04 0.3538123901E-02
|
||||
3 0.2001094330E+04 0.1871285114E-01
|
||||
4 0.5673109070E+03 0.7213118706E-01
|
||||
5 0.1872126000E+03 0.2092043482E+00
|
||||
6 0.6731761600E+02 0.4182568073E+00
|
||||
7 0.2522118500E+02 0.3694143802E+00
|
||||
8 0.9556388000E+01 0.5999791644E-01
|
||||
S 7
|
||||
1 0.5673109070E+03 -0.6650458265E-03
|
||||
2 0.1872126000E+03 -0.6278942133E-02
|
||||
3 0.6731761600E+02 -0.4048843031E-01
|
||||
4 0.2522118500E+02 -0.1100411629E+00
|
||||
5 0.9556388000E+01 0.9049651146E-01
|
||||
6 0.3584991000E+01 0.6662061276E+00
|
||||
7 0.1306440000E+01 0.3625408319E+00
|
||||
S 4
|
||||
1 0.3584991000E+01 -0.6458531010E-01
|
||||
2 0.1306440000E+01 -0.2160550273E+00
|
||||
3 0.4519060000E+00 0.5102471601E+00
|
||||
4 0.1434700000E+00 0.6922733729E+00
|
||||
S 1
|
||||
1 0.4404428400E+02 1.0000000
|
||||
S 1
|
||||
1 0.1565559600E+02 1.0000000
|
||||
S 1
|
||||
1 0.5564801000E+01 1.0000000
|
||||
S 1
|
||||
1 0.8648245000E+00 1.0000000
|
||||
S 1
|
||||
1 0.1344021939E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3942858667E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3097911890E+03 0.5306290849E-02
|
||||
2 0.7298400300E+02 0.4001884086E-01
|
||||
3 0.2280767300E+02 0.1642557963E+00
|
||||
4 0.8187361000E+01 0.3784539000E+00
|
||||
5 0.3049072000E+01 0.4656224281E+00
|
||||
6 0.1102292000E+01 0.1622231590E+00
|
||||
P 5
|
||||
1 0.8187361000E+01 -0.3193621694E-02
|
||||
2 0.3049072000E+01 -0.1616477772E-01
|
||||
3 0.1102292000E+01 0.7402110937E-01
|
||||
4 0.3725850000E+00 0.5202271126E+00
|
||||
5 0.1159720000E+00 0.5346492324E+00
|
||||
P 1
|
||||
1 0.1203460540E+03 1.0000000
|
||||
P 1
|
||||
1 0.1691254700E+02 1.0000000
|
||||
P 1
|
||||
1 0.2376765000E+01 1.0000000
|
||||
P 1
|
||||
1 0.5287180000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1176148966E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3391675834E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2159068800E+02 1.0000000
|
||||
D 1
|
||||
1 0.6349729000E+01 1.0000000
|
||||
D 1
|
||||
1 0.1671078011E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7927760000E+00 1.0000000
|
||||
D 1
|
||||
1 0.3761010137E+00 0.1000000000E+01
|
||||
|
||||
SULFUR
|
||||
S 8
|
||||
1 0.6909063871E+05 0.4387995563E-03
|
||||
2 0.1053024604E+05 0.3432127370E-02
|
||||
3 0.2338469943E+04 0.1811987347E-01
|
||||
4 0.6636123990E+03 0.6997127864E-01
|
||||
5 0.2189555130E+03 0.2044452401E+00
|
||||
6 0.7871016600E+02 0.4138878758E+00
|
||||
7 0.2953735300E+02 0.3757729840E+00
|
||||
8 0.1125432700E+02 0.6540991854E-01
|
||||
S 7
|
||||
1 0.6636123990E+03 -0.6434491907E-03
|
||||
2 0.2189555130E+03 -0.6145249869E-02
|
||||
3 0.7871016600E+02 -0.3997291772E-01
|
||||
4 0.2953735300E+02 -0.1113315720E+00
|
||||
5 0.1125432700E+02 0.8090191229E-01
|
||||
6 0.4267535000E+01 0.6657903953E+00
|
||||
7 0.1579281000E+01 0.3701202757E+00
|
||||
S 4
|
||||
1 0.4267535000E+01 -0.7142092823E-01
|
||||
2 0.1579281000E+01 -0.2179502883E+00
|
||||
3 0.5555790000E+00 0.5425902593E+00
|
||||
4 0.1784570000E+00 0.6673922764E+00
|
||||
S 1
|
||||
1 0.5163109000E+02 1.0000000
|
||||
S 1
|
||||
1 0.1857181200E+02 1.0000000
|
||||
S 1
|
||||
1 0.6680320000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1061887000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1687951056E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4853805949E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3563286260E+03 0.5401161688E-02
|
||||
2 0.8397446900E+02 0.4095258891E-01
|
||||
3 0.2629578500E+02 0.1680574946E+00
|
||||
4 0.9467111000E+01 0.3874413537E+00
|
||||
5 0.3545298000E+01 0.4632448655E+00
|
||||
6 0.1292540000E+01 0.1465188185E+00
|
||||
P 5
|
||||
1 0.9467111000E+01 -0.3829600704E-02
|
||||
2 0.3545298000E+01 -0.1882778794E-01
|
||||
3 0.1292540000E+01 0.1104480480E+00
|
||||
4 0.4395040000E+00 0.5430389378E+00
|
||||
5 0.1352320000E+00 0.4889929135E+00
|
||||
P 1
|
||||
1 0.1385163030E+03 1.0000000
|
||||
P 1
|
||||
1 0.2005526400E+02 1.0000000
|
||||
P 1
|
||||
1 0.2903728000E+01 1.0000000
|
||||
P 1
|
||||
1 0.6389490000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1405972125E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3937582884E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2663148200E+02 1.0000000
|
||||
D 1
|
||||
1 0.7878729000E+01 1.0000000
|
||||
D 1
|
||||
1 0.2178154923E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1019474000E+01 1.0000000
|
||||
D 1
|
||||
1 0.4771591702E+00 0.1000000000E+01
|
||||
|
||||
CHLORINE
|
||||
S 8
|
||||
1 0.7979453309E+05 0.4275413947E-03
|
||||
2 0.1214195268E+05 0.3346523476E-02
|
||||
3 0.2699328154E+04 0.1764234074E-01
|
||||
4 0.7666154550E+03 0.6822944122E-01
|
||||
5 0.2528930690E+03 0.2005845580E+00
|
||||
6 0.9088789100E+02 0.4101963998E+00
|
||||
7 0.3415517000E+02 0.3807853908E+00
|
||||
8 0.1307582000E+02 0.7004027544E-01
|
||||
S 7
|
||||
1 0.7666154550E+03 -0.6262609041E-03
|
||||
2 0.2528930690E+03 -0.6046036693E-02
|
||||
3 0.9088789100E+02 -0.3959179631E-01
|
||||
4 0.3415517000E+02 -0.1124541765E+00
|
||||
5 0.1307582000E+02 0.7328691275E-01
|
||||
6 0.5003144000E+01 0.6655596413E+00
|
||||
7 0.1875025000E+01 0.3760646876E+00
|
||||
S 5
|
||||
1 0.1307582000E+02 0.2210333984E-02
|
||||
2 0.5003144000E+01 -0.8391342874E-01
|
||||
3 0.1875025000E+01 -0.2159891771E+00
|
||||
4 0.6683870000E+00 0.5631145456E+00
|
||||
5 0.2163320000E+00 0.6517126381E+00
|
||||
S 1
|
||||
1 0.6025560700E+02 1.0000000
|
||||
S 1
|
||||
1 0.2189176300E+02 1.0000000
|
||||
S 1
|
||||
1 0.7953605000E+01 1.0000000
|
||||
S 1
|
||||
1 0.1283742000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2072007030E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5800129414E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4075055500E+03 0.5450849435E-02
|
||||
2 0.9607226300E+02 0.4153463234E-01
|
||||
3 0.3014191300E+02 0.1706146413E+00
|
||||
4 0.1088240500E+02 0.3941475213E+00
|
||||
5 0.4098621000E+01 0.4604289055E+00
|
||||
6 0.1509131000E+01 0.1357630349E+00
|
||||
P 5
|
||||
1 0.1088240500E+02 -0.4746765202E-02
|
||||
2 0.4098621000E+01 -0.1983797362E-01
|
||||
3 0.1509131000E+01 0.1374920328E+00
|
||||
4 0.5190200000E+00 0.5542908524E+00
|
||||
5 0.1601450000E+00 0.4569224728E+00
|
||||
P 1
|
||||
1 0.1578256330E+03 1.0000000
|
||||
P 1
|
||||
1 0.2348040100E+02 1.0000000
|
||||
P 1
|
||||
1 0.3493281000E+01 1.0000000
|
||||
P 1
|
||||
1 0.7804440000E+00 1.0000000
|
||||
P 1
|
||||
1 0.1743614453E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4718451221E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3434420000E+02 1.0000000
|
||||
D 1
|
||||
1 0.1019200500E+02 1.0000000
|
||||
D 1
|
||||
1 0.3083780711E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1352626000E+01 1.0000000
|
||||
D 1
|
||||
1 0.5932966344E+00 0.1000000000E+01
|
||||
|
||||
ARGON
|
||||
S 9
|
||||
1 0.9108072877E+05 0.4188709077E-03
|
||||
2 0.1383967937E+05 0.3280153768E-02
|
||||
3 0.3080216121E+04 0.1726656599E-01
|
||||
4 0.8755900160E+03 0.6681974266E-01
|
||||
5 0.2888562720E+03 0.1974342709E+00
|
||||
6 0.1038047600E+03 0.4068612238E+00
|
||||
7 0.3905749900E+02 0.3847290288E+00
|
||||
8 0.1501248800E+02 0.7349683796E-01
|
||||
9 0.5787508000E+01 0.1323187019E-02
|
||||
S 7
|
||||
1 0.8755900160E+03 -0.5962113103E-03
|
||||
2 0.2888562720E+03 -0.5998182523E-02
|
||||
3 0.1038047600E+03 -0.3896149822E-01
|
||||
4 0.3905749900E+02 -0.1137301081E+00
|
||||
5 0.1501248800E+02 0.6912837654E-01
|
||||
6 0.5787508000E+01 0.6587496584E+00
|
||||
7 0.2191690000E+01 0.3862703852E+00
|
||||
S 6
|
||||
1 0.3905749900E+02 0.5091331303E-04
|
||||
2 0.1501248800E+02 0.3183357322E-02
|
||||
3 0.5787508000E+01 -0.9313800065E-01
|
||||
4 0.2191690000E+01 -0.2117032651E+00
|
||||
5 0.7896030000E+00 0.5792393623E+00
|
||||
6 0.2569330000E+00 0.6380094534E+00
|
||||
S 1
|
||||
1 0.6930951800E+02 1.0000000
|
||||
S 1
|
||||
1 0.2563434500E+02 1.0000000
|
||||
S 1
|
||||
1 0.9480944000E+01 1.0000000
|
||||
S 1
|
||||
1 0.2787013000E+01 1.0000000
|
||||
S 1
|
||||
1 0.8192685943E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8360475600E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.4626698740E+03 0.5477653527E-02
|
||||
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
|
||||
1 0.3429081400E+02 -0.2173526680E-02
|
||||
2 0.1241350700E+02 -0.7888769039E-02
|
||||
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
|
||||
1 0.1806336370E+03 1.0000000
|
||||
P 1
|
||||
1 0.2799701900E+02 1.0000000
|
||||
P 1
|
||||
1 0.4339353000E+01 1.0000000
|
||||
P 1
|
||||
1 0.2088083000E+01 1.0000000
|
||||
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
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
2813
data/basis/3-21g
2813
data/basis/3-21g
File diff suppressed because it is too large
Load Diff
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
967
data/basis/3zapa-nr
Normal file
967
data/basis/3zapa-nr
Normal file
@ -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
|
||||
S 1
|
||||
1 0.2984770000E+00 0.1000000000E+01
|
||||
S 1
|
||||
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
|
||||
S 1
|
||||
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
|
||||
1 0.2255380000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7262754000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.5364897445E+00 0.1000000000E+01
|
||||
|
||||
CARBON
|
||||
S 9
|
||||
1 0.1015500000E+05 0.3156732957E-03
|
||||
2 0.2346160177E+04 0.1725749618E-02
|
||||
3 0.5154085610E+03 0.1037328263E-01
|
||||
4 0.1440339340E+03 0.4080649103E-01
|
||||
5 0.4728273700E+02 0.1273885730E+00
|
||||
6 0.1712956000E+02 0.2943114843E+00
|
||||
7 0.6528889000E+01 0.4369101365E+00
|
||||
8 0.2526241000E+01 0.2320752643E+00
|
||||
9 0.9666760000E+00 0.1059361372E-01
|
||||
S 7
|
||||
1 0.4728273700E+02 -0.1492554323E-02
|
||||
2 0.1712956000E+02 -0.9591417528E-02
|
||||
3 0.6528889000E+01 -0.4955239610E-01
|
||||
4 0.2526241000E+01 -0.9028977181E-01
|
||||
5 0.9666760000E+00 0.1693337610E+00
|
||||
6 0.3588470000E+00 0.5866037274E+00
|
||||
7 0.1273270000E+00 0.3797681152E+00
|
||||
S 1
|
||||
1 0.9995730000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1337080000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5030293341E-01 0.1000000000E+01
|
||||
P 6
|
||||
1 0.3471745600E+02 0.5324816608E-02
|
||||
2 0.7967846000E+01 0.3579802669E-01
|
||||
3 0.2381698000E+01 0.1418242579E+00
|
||||
4 0.8160440000E+00 0.3420609549E+00
|
||||
5 0.2896050000E+00 0.4643373158E+00
|
||||
6 0.1008240000E+00 0.2506918539E+00
|
||||
P 1
|
||||
1 0.4829570000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1464080000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4089341379E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1152629000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3512870000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1070618000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.8081965655E+00 0.1000000000E+01
|
||||
|
||||
NITROGEN
|
||||
S 9
|
||||
1 0.2072447294E+05 0.2406152802E-03
|
||||
2 0.3241297059E+04 0.1847563269E-02
|
||||
3 0.7124451110E+03 0.1012472272E-01
|
||||
4 0.1992237930E+03 0.4048953304E-01
|
||||
5 0.6546155900E+02 0.1261838912E+00
|
||||
6 0.2375162000E+02 0.2939695534E+00
|
||||
7 0.9072911000E+01 0.4369527941E+00
|
||||
8 0.3519491000E+01 0.2324830976E+00
|
||||
9 0.1349102000E+01 0.1160371008E-01
|
||||
S 7
|
||||
1 0.6546155900E+02 -0.1573249931E-02
|
||||
2 0.2375162000E+02 -0.1024095091E-01
|
||||
3 0.9072911000E+01 -0.5209803717E-01
|
||||
4 0.3519491000E+01 -0.8742132140E-01
|
||||
5 0.1349102000E+01 0.1845716863E+00
|
||||
6 0.5002440000E+00 0.5858846416E+00
|
||||
7 0.1761940000E+00 0.3679491589E+00
|
||||
S 1
|
||||
1 0.1364532000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1741490000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6289344786E-01 0.1000000000E+01
|
||||
P 7
|
||||
1 0.8690171600E+02 0.2162940339E-02
|
||||
2 0.2041698200E+02 0.1619365079E-01
|
||||
3 0.6310652000E+01 0.6974846967E-01
|
||||
4 0.2258484000E+01 0.2027255959E+00
|
||||
5 0.8593620000E+00 0.3735159869E+00
|
||||
6 0.3289750000E+00 0.4056178668E+00
|
||||
7 0.1220340000E+00 0.1774483509E+00
|
||||
P 1
|
||||
1 0.6338400000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1935270000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.5511647765E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1739181000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5118650000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1506489000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1135972813E+01 0.1000000000E+01
|
||||
|
||||
OXYGEN
|
||||
S 9
|
||||
1 0.2745879784E+05 0.2375787405E-03
|
||||
2 0.4297136357E+04 0.1823222218E-02
|
||||
3 0.9445833820E+03 0.9996448022E-02
|
||||
4 0.2640945520E+03 0.4003728095E-01
|
||||
5 0.8678909100E+02 0.1251636091E+00
|
||||
6 0.3151961800E+02 0.2931027755E+00
|
||||
7 0.1206385800E+02 0.4368066615E+00
|
||||
8 0.4692205000E+01 0.2336964467E+00
|
||||
9 0.1802713000E+01 0.1253807717E-01
|
||||
S 7
|
||||
1 0.8678909100E+02 -0.1629763628E-02
|
||||
2 0.3151961800E+02 -0.1078045138E-01
|
||||
3 0.1206385800E+02 -0.5402166411E-01
|
||||
4 0.4692205000E+01 -0.8607613537E-01
|
||||
5 0.1802713000E+01 0.1967703106E+00
|
||||
6 0.6682620000E+00 0.5881515793E+00
|
||||
7 0.2339100000E+00 0.3557517766E+00
|
||||
S 1
|
||||
1 0.1866456000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2495200000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8213765825E-01 0.1000000000E+01
|
||||
P 7
|
||||
1 0.1113840550E+03 0.2375442280E-02
|
||||
2 0.2615828700E+02 0.1789814230E-01
|
||||
3 0.8119815000E+01 0.7725970482E-01
|
||||
4 0.2914508000E+01 0.2164306570E+00
|
||||
5 0.1101603000E+01 0.3755684811E+00
|
||||
6 0.4126960000E+00 0.3942350471E+00
|
||||
7 0.1480310000E+00 0.1776475400E+00
|
||||
P 1
|
||||
1 0.7308340000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2184890000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6340484127E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2431609000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6959140000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1991670000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1491326602E+01 0.1000000000E+01
|
||||
|
||||
FLUORINE
|
||||
S 9
|
||||
1 0.3513911922E+05 0.2354649073E-03
|
||||
2 0.5491756542E+04 0.1809446821E-02
|
||||
3 0.1207090973E+04 0.9919258808E-02
|
||||
4 0.3375494610E+03 0.3975638676E-01
|
||||
5 0.1109496670E+03 0.1245797303E+00
|
||||
6 0.4030933100E+02 0.2929883472E+00
|
||||
7 0.1544075800E+02 0.4369775987E+00
|
||||
8 0.6013335000E+01 0.2337305389E+00
|
||||
9 0.2312966000E+01 0.1306642461E-01
|
||||
S 7
|
||||
1 0.1109496670E+03 -0.1676732081E-02
|
||||
2 0.4030933100E+02 -0.1121311549E-01
|
||||
3 0.1544075800E+02 -0.5558382528E-01
|
||||
4 0.6013335000E+01 -0.8440463567E-01
|
||||
5 0.2312966000E+01 0.2063222171E+00
|
||||
6 0.8570220000E+00 0.5887236205E+00
|
||||
7 0.2985380000E+00 0.3470600007E+00
|
||||
S 1
|
||||
1 0.2454945000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3332050000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1035668022E+00 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2405371140E+03 0.1001008631E-02
|
||||
2 0.5701998600E+02 0.8155380756E-02
|
||||
3 0.1801984400E+02 0.3803944513E-01
|
||||
4 0.6664284000E+01 0.1218653311E+00
|
||||
5 0.2643653000E+01 0.2651130522E+00
|
||||
6 0.1064168000E+01 0.3720348303E+00
|
||||
7 0.4195450000E+00 0.3347027562E+00
|
||||
8 0.1576840000E+00 0.1291955241E+00
|
||||
P 1
|
||||
1 0.9214480000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2698430000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.8149793094E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3226467000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.9062990000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2545750000E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1976769772E+01 0.1000000000E+01
|
||||
|
||||
NEON
|
||||
S 9
|
||||
1 0.4367990754E+05 0.2340587321E-03
|
||||
2 0.6834498598E+04 0.1797196182E-02
|
||||
3 0.1501929049E+04 0.9859283234E-02
|
||||
4 0.4199198530E+03 0.3954894552E-01
|
||||
5 0.1380348820E+03 0.1241387290E+00
|
||||
6 0.5017540500E+02 0.2927946310E+00
|
||||
7 0.1923813200E+02 0.4369700017E+00
|
||||
8 0.7500406000E+01 0.2339157469E+00
|
||||
9 0.2886683000E+01 0.1356483789E-01
|
||||
S 7
|
||||
1 0.1380348820E+03 -0.1712540810E-02
|
||||
2 0.5017540500E+02 -0.1154364517E-01
|
||||
3 0.1923813200E+02 -0.5669342647E-01
|
||||
4 0.7500406000E+01 -0.8289084865E-01
|
||||
5 0.2886683000E+01 0.2130658365E+00
|
||||
6 0.1068525000E+01 0.5885783813E+00
|
||||
7 0.3706210000E+00 0.3413841040E+00
|
||||
S 1
|
||||
1 0.3396848000E+01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4865490000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1285509700E+00 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2978837350E+03 0.1035505460E-02
|
||||
2 0.7063338000E+02 0.8459707730E-02
|
||||
3 0.2236950300E+02 0.3967122550E-01
|
||||
4 0.8291497000E+01 0.1263511360E+00
|
||||
5 0.3291568000E+01 0.2697447630E+00
|
||||
6 0.1321942000E+01 0.3712752910E+00
|
||||
7 0.5176760000E+00 0.3298168570E+00
|
||||
8 0.1921560000E+00 0.1281599770E+00
|
||||
P 1
|
||||
1 0.1307717000E+01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3937510000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.7132632800E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4055174000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1129099000E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3143797400E+00 0.1000000000E+01
|
||||
F 1
|
||||
1 0.2606249795E+01 0.1000000000E+01
|
||||
|
||||
SODIUM
|
||||
S 10
|
||||
1 0.8852785182E+05 0.1216190038E-03
|
||||
2 0.1417482495E+05 0.9170211091E-03
|
||||
3 0.3097873357E+04 0.5158725677E-02
|
||||
4 0.8560266710E+03 0.2137704889E-01
|
||||
5 0.2800334490E+03 0.7074288682E-01
|
||||
6 0.1025542080E+03 0.1853506402E+00
|
||||
7 0.4012265000E+02 0.3621807530E+00
|
||||
8 0.1613572000E+02 0.3888427152E+00
|
||||
9 0.6466469000E+01 0.1169369988E+00
|
||||
10 0.2520228000E+01 0.9595787274E-03
|
||||
S 8
|
||||
1 0.2800334490E+03 -0.5649211019E-03
|
||||
2 0.1025542080E+03 -0.4679885723E-02
|
||||
3 0.4012265000E+02 -0.2539962202E-01
|
||||
4 0.1613572000E+02 -0.8446761914E-01
|
||||
5 0.6466469000E+01 -0.1975379102E-01
|
||||
6 0.2520228000E+01 0.3943324395E+00
|
||||
7 0.9377030000E+00 0.5929786472E+00
|
||||
8 0.3286220000E+00 0.1306993040E+00
|
||||
S 5
|
||||
1 0.2520228000E+01 -0.6141872859E-02
|
||||
2 0.9377030000E+00 -0.3946385726E-01
|
||||
3 0.3286220000E+00 -0.1584464378E+00
|
||||
4 0.1074810000E+00 0.3085795222E+00
|
||||
5 0.3261800000E-01 0.8297849293E+00
|
||||
S 1
|
||||
1 0.2893610000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1076130000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.7595609881E-02 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2121128390E+03 0.2812574844E-02
|
||||
2 0.5015023400E+02 0.2150685065E-01
|
||||
3 0.1566269000E+02 0.9405091850E-01
|
||||
4 0.5658985000E+01 0.2494785316E+00
|
||||
5 0.2144801000E+01 0.4036243679E+00
|
||||
6 0.7955270000E+00 0.3767025040E+00
|
||||
7 0.2754050000E+00 0.1076515327E+00
|
||||
8 0.8621600000E-01 -0.4032472970E-02
|
||||
P 6
|
||||
1 0.5658985000E+01 -0.1260461019E-03
|
||||
2 0.2144801000E+01 -0.1860980137E-02
|
||||
3 0.7955270000E+00 -0.2302779772E-02
|
||||
4 0.2754050000E+00 -0.1214331603E-01
|
||||
5 0.8621600000E-01 0.3164428502E+00
|
||||
6 0.2386900000E-01 0.7783990583E+00
|
||||
P 1
|
||||
1 0.1095780000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.6120700000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3418840000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7738987600E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1665030000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7586800000E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3456900000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.1388577157E+00 0.1000000000E+01
|
||||
|
||||
MAGNESIUM
|
||||
S 10
|
||||
1 0.1079991490E+06 0.1177550789E-03
|
||||
2 0.1740966310E+05 0.8825583669E-03
|
||||
3 0.3802125720E+04 0.4986800793E-02
|
||||
4 0.1047085950E+04 0.2079615451E-01
|
||||
5 0.3414742550E+03 0.6916673654E-01
|
||||
6 0.1248972530E+03 0.1821552486E+00
|
||||
7 0.4892369000E+02 0.3579106657E+00
|
||||
8 0.1975216800E+02 0.3909896017E+00
|
||||
9 0.7969964000E+01 0.1238211738E+00
|
||||
10 0.3138865000E+01 0.1373280401E-02
|
||||
S 8
|
||||
1 0.1248972530E+03 -0.4560382704E-02
|
||||
2 0.4892369000E+02 -0.2412070289E-01
|
||||
3 0.1975216800E+02 -0.8428911994E-01
|
||||
4 0.7969964000E+01 -0.2647453848E-01
|
||||
5 0.3138865000E+01 0.4038666977E+00
|
||||
6 0.1186472000E+01 0.5984111603E+00
|
||||
7 0.4260130000E+00 0.1219657111E+00
|
||||
8 0.1446950000E+00 -0.9172749683E-02
|
||||
S 5
|
||||
1 0.3138865000E+01 -0.6558115660E-02
|
||||
2 0.1186472000E+01 -0.8452902533E-01
|
||||
3 0.4260130000E+00 -0.1280638261E+00
|
||||
4 0.1446950000E+00 0.4911724401E+00
|
||||
5 0.4656500000E-01 0.6671270594E+00
|
||||
S 1
|
||||
1 0.5628680000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1689310000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1498530900E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.2895637900E+03 0.2395100300E-02
|
||||
2 0.6872570500E+02 0.1874369030E-01
|
||||
3 0.2152703900E+02 0.8459019628E-01
|
||||
4 0.7857521000E+01 0.2335581320E+00
|
||||
5 0.3038603000E+01 0.3993535309E+00
|
||||
6 0.1162524000E+01 0.3880479269E+00
|
||||
7 0.4209410000E+00 0.1140490414E+00
|
||||
8 0.1410190000E+00 -0.1847861989E-02
|
||||
P 5
|
||||
1 0.3038603000E+01 -0.2219860529E-02
|
||||
2 0.1162524000E+01 -0.8788561840E-02
|
||||
3 0.4209410000E+00 0.2131702844E-01
|
||||
4 0.1410190000E+00 0.4485831990E+00
|
||||
5 0.4355200000E-01 0.6349591138E+00
|
||||
P 1
|
||||
1 0.2017810000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1202310000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1345050500E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1139089255E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2645220000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1165500000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5135260000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.2150036814E+00 0.1000000000E+01
|
||||
|
||||
ALUMINIUM
|
||||
S 10
|
||||
1 0.1347070712E+06 0.1097891051E-03
|
||||
2 0.2157273060E+05 0.8271363747E-03
|
||||
3 0.4720712340E+04 0.4647768831E-02
|
||||
4 0.1304486410E+04 0.1934384365E-01
|
||||
5 0.4260601510E+03 0.6464155675E-01
|
||||
6 0.1557306430E+03 0.1727977330E+00
|
||||
7 0.6093953300E+02 0.3474392889E+00
|
||||
8 0.2464612700E+02 0.3983800520E+00
|
||||
9 0.1002427100E+02 0.1407815083E+00
|
||||
10 0.4016463000E+01 0.2883301281E-02
|
||||
S 8
|
||||
1 0.4260601510E+03 -0.5422568604E-03
|
||||
2 0.1557306430E+03 -0.4347429133E-02
|
||||
3 0.6093953300E+02 -0.2483924251E-01
|
||||
4 0.2464612700E+02 -0.8398461766E-01
|
||||
5 0.1002427100E+02 -0.4161543580E-01
|
||||
6 0.4016463000E+01 0.3767441929E+00
|
||||
7 0.1561462000E+01 0.6162699834E+00
|
||||
8 0.5826090000E+00 0.1324743193E+00
|
||||
S 5
|
||||
1 0.4016463000E+01 -0.6767393579E-02
|
||||
2 0.1561462000E+01 -0.1100400580E+00
|
||||
3 0.5826090000E+00 -0.1195142064E+00
|
||||
4 0.2070000000E+00 0.5788755052E+00
|
||||
5 0.6961500000E-01 0.5893469704E+00
|
||||
S 1
|
||||
1 0.3633540000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.6670800000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.2091595027E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.5827422140E+03 0.9887479989E-03
|
||||
2 0.1408480230E+03 0.8278795992E-02
|
||||
3 0.4415467300E+02 0.4141143650E-01
|
||||
4 0.1642922700E+02 0.1346299302E+00
|
||||
5 0.6712685000E+01 0.2856091141E+00
|
||||
6 0.2819981000E+01 0.4043354580E+00
|
||||
7 0.1155456000E+01 0.3023817729E+00
|
||||
8 0.4442280000E+00 0.5197248868E-01
|
||||
P 6
|
||||
1 0.6712685000E+01 -0.2034077690E-02
|
||||
2 0.2819981000E+01 -0.3855800144E-02
|
||||
3 0.1155456000E+01 -0.1231597247E-01
|
||||
4 0.4442280000E+00 0.1132043494E+00
|
||||
5 0.1565090000E+00 0.5094469172E+00
|
||||
6 0.5015200000E-01 0.5135894884E+00
|
||||
P 1
|
||||
1 0.1421740000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4963700000E-01 0.1000000000E+01
|
||||
P 1
|
||||
1 0.1363183109E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1529349490E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3386440000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1221390000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4405190000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.2867304497E+00 0.1000000000E+01
|
||||
|
||||
SILICON
|
||||
S 10
|
||||
1 0.1633439724E+06 0.1044179988E-03
|
||||
2 0.2600137445E+05 0.7902880082E-03
|
||||
3 0.5701087197E+04 0.4417087796E-02
|
||||
4 0.1580413323E+04 0.1834256061E-01
|
||||
5 0.5168487860E+03 0.6151838236E-01
|
||||
6 0.1887545650E+03 0.1663373226E+00
|
||||
7 0.7376585400E+02 0.3400477056E+00
|
||||
8 0.2986275600E+02 0.4025572166E+00
|
||||
9 0.1222114300E+02 0.1530380367E+00
|
||||
10 0.4963393000E+01 0.4413439902E-02
|
||||
S 8
|
||||
1 0.5168487860E+03 -0.5145162396E-03
|
||||
2 0.1887545650E+03 -0.4147389148E-02
|
||||
3 0.7376585400E+02 -0.2415763874E-01
|
||||
4 0.2986275600E+02 -0.8331299262E-01
|
||||
5 0.1222114300E+02 -0.5143885997E-01
|
||||
6 0.4963393000E+01 0.3595483011E+00
|
||||
7 0.1971436000E+01 0.6255404996E+00
|
||||
8 0.7560310000E+00 0.1442694291E+00
|
||||
S 5
|
||||
1 0.4963393000E+01 -0.6818283156E-02
|
||||
2 0.1971436000E+01 -0.1285534711E+00
|
||||
3 0.7560310000E+00 -0.1058788515E+00
|
||||
4 0.2762590000E+00 0.6177534108E+00
|
||||
5 0.9469400000E-01 0.5514577328E+00
|
||||
S 1
|
||||
1 0.4825910000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.8910200000E-01 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3033215462E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.6778833930E+03 0.1038000640E-02
|
||||
2 0.1633859920E+03 0.8703845236E-02
|
||||
3 0.5137560400E+02 0.4351646166E-01
|
||||
4 0.1914211900E+02 0.1418052407E+00
|
||||
5 0.7816878000E+01 0.2996788579E+00
|
||||
6 0.3290802000E+01 0.4133059903E+00
|
||||
7 0.1364239000E+01 0.2761082606E+00
|
||||
8 0.5394610000E+00 0.3757998074E-01
|
||||
P 6
|
||||
1 0.7816878000E+01 -0.2922916276E-02
|
||||
2 0.3290802000E+01 -0.6336076319E-02
|
||||
3 0.1364239000E+01 -0.8165847843E-02
|
||||
4 0.5394610000E+00 0.1821364003E+00
|
||||
5 0.1995810000E+00 0.5436727814E+00
|
||||
6 0.6852000000E-01 0.4101331745E+00
|
||||
P 1
|
||||
1 0.4974390000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2481590000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.2442645675E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2083409940E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.4684380000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.1652280000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.5827941000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.3775452844E+00 0.1000000000E+01
|
||||
|
||||
PHOSPHORUS
|
||||
S 10
|
||||
1 0.1945653043E+06 0.1001525047E-03
|
||||
2 0.3081925888E+05 0.7612055071E-03
|
||||
3 0.6763176909E+04 0.4241324601E-02
|
||||
4 0.1878264281E+04 0.1759458858E-01
|
||||
5 0.6146629740E+03 0.5917955061E-01
|
||||
6 0.2243313830E+03 0.1613720076E+00
|
||||
7 0.8760420300E+02 0.3340134400E+00
|
||||
8 0.3550356700E+02 0.4052070798E+00
|
||||
9 0.1460132100E+02 0.1629483649E+00
|
||||
10 0.5990830000E+01 0.5901117100E-02
|
||||
S 8
|
||||
1 0.6146629740E+03 -0.4966285635E-03
|
||||
2 0.2243313830E+03 -0.4001807839E-02
|
||||
3 0.8760420300E+02 -0.2369944186E-01
|
||||
4 0.3550356700E+02 -0.8279859434E-01
|
||||
5 0.1460132100E+02 -0.5903661193E-01
|
||||
6 0.5990830000E+01 0.3475121201E+00
|
||||
7 0.2417178000E+01 0.6322841645E+00
|
||||
8 0.9452990000E+00 0.1525379912E+00
|
||||
S 5
|
||||
1 0.5990830000E+01 -0.6935069677E-02
|
||||
2 0.2417178000E+01 -0.1427001820E+00
|
||||
3 0.9452990000E+00 -0.9220940955E-01
|
||||
4 0.3521690000E+00 0.6393962433E+00
|
||||
5 0.1221570000E+00 0.5280173677E+00
|
||||
S 1
|
||||
1 0.6161670000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1111860000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.3774612371E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.7842488010E+03 0.1073873931E-02
|
||||
2 0.1883500330E+03 0.9007361567E-02
|
||||
3 0.5948454000E+02 0.4494022054E-01
|
||||
4 0.2220180400E+02 0.1470652708E+00
|
||||
5 0.9051861000E+01 0.3118359881E+00
|
||||
6 0.3811837000E+01 0.4194968735E+00
|
||||
7 0.1595077000E+01 0.2537692078E+00
|
||||
8 0.6457540000E+00 0.2851578317E-01
|
||||
P 6
|
||||
1 0.9051861000E+01 -0.3637457621E-02
|
||||
2 0.3811837000E+01 -0.9087290026E-02
|
||||
3 0.1595077000E+01 0.1289206580E-02
|
||||
4 0.6457540000E+00 0.2344507677E+00
|
||||
5 0.2478700000E+00 0.5474684585E+00
|
||||
6 0.8851000000E-01 0.3475518247E+00
|
||||
P 1
|
||||
1 0.7191140000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3404660000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3410056257E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2685520556E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.6238600000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2172060000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7562345000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.4855346950E+00 0.1000000000E+01
|
||||
|
||||
SULFUR
|
||||
S 10
|
||||
1 0.2274088948E+06 0.9716138112E-04
|
||||
2 0.3591373963E+05 0.7400530246E-03
|
||||
3 0.7890426674E+04 0.4111567757E-02
|
||||
4 0.2194934679E+04 0.1704005083E-01
|
||||
5 0.7186691190E+03 0.5744871346E-01
|
||||
6 0.2621315090E+03 0.1576866844E+00
|
||||
7 0.1022966990E+03 0.3294750719E+00
|
||||
8 0.4149342400E+02 0.4068332950E+00
|
||||
9 0.1713287600E+02 0.1704847190E+00
|
||||
10 0.7087430000E+01 0.7164208817E-02
|
||||
S 8
|
||||
1 0.7186691190E+03 -0.4857591984E-03
|
||||
2 0.2621315090E+03 -0.3904693042E-02
|
||||
3 0.1022966990E+03 -0.2345606134E-01
|
||||
4 0.4149342400E+02 -0.8258839707E-01
|
||||
5 0.1713287600E+02 -0.6470934394E-01
|
||||
6 0.7087430000E+01 0.3398482225E+00
|
||||
7 0.2895517000E+01 0.6368622052E+00
|
||||
8 0.1149720000E+01 0.1578787718E+00
|
||||
S 5
|
||||
1 0.7087430000E+01 -0.7226432396E-02
|
||||
2 0.2895517000E+01 -0.1554375842E+00
|
||||
3 0.1149720000E+01 -0.7804293560E-01
|
||||
4 0.4345060000E+00 0.6602484453E+00
|
||||
5 0.1518050000E+00 0.5043044190E+00
|
||||
S 1
|
||||
1 0.7893320000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1444800000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.4630744924E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.8846228520E+03 0.1132478655E-02
|
||||
2 0.2121472510E+03 0.9491744645E-02
|
||||
3 0.6711297000E+02 0.4736421217E-01
|
||||
4 0.2506567900E+02 0.1545646539E+00
|
||||
5 0.1021452400E+02 0.3256209588E+00
|
||||
6 0.4302814000E+01 0.4238016487E+00
|
||||
7 0.1806352000E+01 0.2291565988E+00
|
||||
8 0.7360330000E+00 0.1981541646E-01
|
||||
P 6
|
||||
1 0.1021452400E+02 -0.4231104312E-02
|
||||
2 0.4302814000E+01 -0.1239271521E-01
|
||||
3 0.1806352000E+01 0.1992817257E-01
|
||||
4 0.7360330000E+00 0.2896914815E+00
|
||||
5 0.2843140000E+00 0.5297303463E+00
|
||||
6 0.1012320000E+00 0.3053100645E+00
|
||||
P 1
|
||||
1 0.8731730000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.3839810000E+00 0.1000000000E+01
|
||||
P 1
|
||||
1 0.4007558587E-01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.3550092081E+01 0.1000000000E+01
|
||||
D 1
|
||||
1 0.7891650000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.2699620000E+00 0.1000000000E+01
|
||||
D 1
|
||||
1 0.9235011000E-01 0.1000000000E+01
|
||||
F 1
|
||||
1 0.5810631407E+00 0.1000000000E+01
|
||||
|
||||
CHLORINE
|
||||
S 10
|
||||
1 0.2626549464E+06 0.9469817934E-04
|
||||
2 0.4136487126E+05 0.7230181428E-03
|
||||
3 0.9092113079E+04 0.4010204819E-02
|
||||
4 0.2531625587E+04 0.1661299847E-01
|
||||
5 0.8291555470E+03 0.5610721737E-01
|
||||
6 0.3023237690E+03 0.1547571003E+00
|
||||
7 0.1179546820E+03 0.3256609654E+00
|
||||
8 0.4789520800E+02 0.4078336463E+00
|
||||
9 0.1984551300E+02 0.1767320009E+00
|
||||
10 0.8264736000E+01 0.8340709857E-02
|
||||
S 8
|
||||
1 0.8291555470E+03 -0.4791175455E-03
|
||||
2 0.3023237690E+03 -0.3832727517E-02
|
||||
3 0.1179546820E+03 -0.2330165516E-01
|
||||
4 0.4789520800E+02 -0.8243668432E-01
|
||||
5 0.1984551300E+02 -0.6938927222E-01
|
||||
6 0.8264736000E+01 0.3342967948E+00
|
||||
7 0.3409966000E+01 0.6404402164E+00
|
||||
8 0.1370094000E+01 0.1617931122E+00
|
||||
S 6
|
||||
1 0.1984551300E+02 0.3430895643E-03
|
||||
2 0.8264736000E+01 -0.8393838675E-02
|
||||
3 0.3409966000E+01 -0.1660778734E+00
|
||||
4 0.1370094000E+01 -0.6533926298E-01
|
||||
5 0.5235190000E+00 0.6731960913E+00
|
||||
6 0.1839030000E+00 0.4881561023E+00
|
||||
S 1
|
||||
1 0.9818890000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.1798350000E+00 0.1000000000E+01
|
||||
S 1
|
||||
1 0.5591472248E-01 0.1000000000E+01
|
||||
P 8
|
||||
1 0.1008265931E+04 0.1148883642E-02
|
||||
2 0.2418859760E+03 0.9636948148E-02
|
||||
3 0.7656584300E+02 0.4831526434E-01
|
||||
4 0.2862304100E+02 0.1578096198E+00
|
||||
5 0.1168512900E+02 0.3325356636E+00
|
||||
6 0.4938166000E+01 0.4256516030E+00
|
||||
7 0.2083386000E+01 0.2159067242E+00
|
||||
8 0.8544110000E+00 0.1613710801E-01
|
||||
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 0.1146462000E+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 0.4374047397E+01 0.1000000000E+01
|
||||
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 0.7268856502E+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 0.1304016000E+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 0.1541579000E+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 0.3622871340E+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 0.9100606152E+00 0.1000000000E+01
|
||||
$END
|
1453
data/basis/3zapa-nr-cv
Normal file
1453
data/basis/3zapa-nr-cv
Normal file
File diff suppressed because it is too large
Load Diff
@ -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
|
||||
|
||||
|
357
data/basis/4-31g
357
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
|
1283
data/basis/4zapa-nr
Normal file
1283
data/basis/4zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
2042
data/basis/4zapa-nr-cv
Normal file
2042
data/basis/4zapa-nr-cv
Normal file
File diff suppressed because it is too large
Load Diff
1625
data/basis/5zapa-nr
Normal file
1625
data/basis/5zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
2636
data/basis/5zapa-nr-cv
Normal file
2636
data/basis/5zapa-nr-cv
Normal file
File diff suppressed because it is too large
Load Diff
1063
data/basis/5zp
1063
data/basis/5zp
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
1255
data/basis/6-311g
1255
data/basis/6-311g
File diff suppressed because it is too large
Load Diff
@ -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
|
2123
data/basis/6-31g
2123
data/basis/6-31g
File diff suppressed because it is too large
Load Diff
@ -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
|
||||
|
||||
|
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -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
|
||||
|
||||
|
File diff suppressed because it is too large
Load Diff
2000
data/basis/6zapa-nr
Normal file
2000
data/basis/6zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
1291
data/basis/6zp
1291
data/basis/6zp
File diff suppressed because it is too large
Load Diff
2479
data/basis/7zapa-nr
Normal file
2479
data/basis/7zapa-nr
Normal file
File diff suppressed because it is too large
Load Diff
107092
data/basis/ano-rcc
107092
data/basis/ano-rcc
File diff suppressed because it is too large
Load Diff
1580
data/basis/ano2_ames
1580
data/basis/ano2_ames
File diff suppressed because it is too large
Load Diff
3922
data/basis/ano_ames
3922
data/basis/ano_ames
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
1229
data/basis/aug-5zp
1229
data/basis/aug-5zp
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,491 +0,0 @@
|
||||
ALUMINUM
|
||||
S 13
|
||||
1 205500.0000000 6.7883600E-05
|
||||
2 30780.0000000 5.2714900E-04
|
||||
3 7006.0000000 2.7620300E-03
|
||||
4 1985.0000000 1.1472800E-02
|
||||
5 649.1000000 3.9818800E-02
|
||||
6 235.0000000 1.1504000E-01
|
||||
7 91.6200000 2.6088700E-01
|
||||
8 37.6700000 3.9638600E-01
|
||||
9 15.9100000 2.8459700E-01
|
||||
10 5.8500000 4.4458300E-02
|
||||
11 2.5420000 -4.8983800E-03
|
||||
12 1.0570000 2.6125300E-03
|
||||
13 0.1455000 7.2206800E-04
|
||||
S 13
|
||||
1 205500.0000000 -1.7637700E-05
|
||||
2 30780.0000000 -1.3719500E-04
|
||||
3 7006.0000000 -7.1891000E-04
|
||||
4 1985.0000000 -3.0114600E-03
|
||||
5 649.1000000 -1.0601400E-02
|
||||
6 235.0000000 -3.2134500E-02
|
||||
7 91.6200000 -8.0315600E-02
|
||||
8 37.6700000 -1.5679400E-01
|
||||
9 15.9100000 -1.6837600E-01
|
||||
10 5.8500000 1.2687900E-01
|
||||
11 2.5420000 5.6149400E-01
|
||||
12 1.0570000 4.3661300E-01
|
||||
13 0.1455000 -1.1456300E-02
|
||||
S 13
|
||||
1 205500.0000000 4.0731500E-06
|
||||
2 30780.0000000 3.1656600E-05
|
||||
3 7006.0000000 1.6611600E-04
|
||||
4 1985.0000000 6.9499200E-04
|
||||
5 649.1000000 2.4551100E-03
|
||||
6 235.0000000 7.4459800E-03
|
||||
7 91.6200000 1.8825300E-02
|
||||
8 37.6700000 3.7277200E-02
|
||||
9 15.9100000 4.1949600E-02
|
||||
10 5.8500000 -3.5437500E-02
|
||||
11 2.5420000 -1.7513200E-01
|
||||
12 1.0570000 -2.7620300E-01
|
||||
13 0.1455000 6.5280900E-01
|
||||
S 1
|
||||
1 0.2931000 1.0000000
|
||||
S 1
|
||||
1 0.0565000 1.0000000
|
||||
S 1
|
||||
1 0.0221000 1.0000000
|
||||
S 1
|
||||
1 7.4880000 1.0000000
|
||||
S 1
|
||||
1 1.2720000 1.0000000
|
||||
P 7
|
||||
1 444.4000000 1.6278600E-03
|
||||
2 105.1000000 1.3068700E-02
|
||||
3 33.4700000 6.1234100E-02
|
||||
4 12.3300000 1.8787000E-01
|
||||
5 4.8690000 3.6045200E-01
|
||||
6 1.9610000 4.0845400E-01
|
||||
7 0.1888000 9.7651400E-03
|
||||
P 7
|
||||
1 444.4000000 -2.8634100E-04
|
||||
2 105.1000000 -2.4230800E-03
|
||||
3 33.4700000 -1.0865800E-02
|
||||
4 12.3300000 -3.6430700E-02
|
||||
5 4.8690000 -6.4107400E-02
|
||||
6 1.9610000 -9.7223900E-02
|
||||
7 0.1888000 5.0344800E-01
|
||||
P 1
|
||||
1 0.7834000 1.0000000
|
||||
P 1
|
||||
1 0.0555700 1.0000000
|
||||
P 1
|
||||
1 0.0146000 1.0000000
|
||||
P 1
|
||||
1 2.2020000 1.0000000
|
||||
P 1
|
||||
1 5.5480000 1.0000000
|
||||
D 1
|
||||
1 1.7950000 1.0000000
|
||||
D 1
|
||||
1 0.3330000 1.0000000
|
||||
D 1
|
||||
1 0.1110000 1.0000000
|
||||
D 1
|
||||
1 0.0357000 1.0000000
|
||||
D 1
|
||||
1 4.9920000 1.0000000
|
||||
D 1
|
||||
1 13.8830000 1.0000000
|
||||
F 1
|
||||
1 0.2440000 1.0000000
|
||||
F 1
|
||||
1 0.0858000 1.0000000
|
||||
F 1
|
||||
1 5.6860000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 13
|
||||
1 254900.0000000 6.2510100E-05
|
||||
2 38190.0000000 4.8555300E-04
|
||||
3 8690.0000000 2.5451600E-03
|
||||
4 2462.0000000 1.0586600E-02
|
||||
5 804.8000000 3.6878700E-02
|
||||
6 291.3000000 1.0747900E-01
|
||||
7 113.6000000 2.4793600E-01
|
||||
8 46.7500000 3.9092700E-01
|
||||
9 19.8200000 3.0202600E-01
|
||||
10 7.7080000 5.5923600E-02
|
||||
11 3.3400000 -4.0240600E-03
|
||||
12 1.4020000 2.5803000E-03
|
||||
13 0.2070000 6.0793000E-04
|
||||
S 13
|
||||
1 254900.0000000 -1.6637000E-05
|
||||
2 38190.0000000 -1.2931000E-04
|
||||
3 8690.0000000 -6.7882800E-04
|
||||
4 2462.0000000 -2.8411700E-03
|
||||
5 804.8000000 -1.0055100E-02
|
||||
6 291.3000000 -3.0577400E-02
|
||||
7 113.6000000 -7.7725600E-02
|
||||
8 46.7500000 -1.5423600E-01
|
||||
9 19.8200000 -1.8036800E-01
|
||||
10 7.7080000 7.9821800E-02
|
||||
11 3.3400000 5.4744100E-01
|
||||
12 1.4020000 4.8011900E-01
|
||||
13 0.2070000 -1.0699600E-02
|
||||
S 13
|
||||
1 254900.0000000 4.2625700E-06
|
||||
2 38190.0000000 3.3106200E-05
|
||||
3 8690.0000000 1.7401500E-04
|
||||
4 2462.0000000 7.2757400E-04
|
||||
5 804.8000000 2.5833300E-03
|
||||
6 291.3000000 7.8635400E-03
|
||||
7 113.6000000 2.0215500E-02
|
||||
8 46.7500000 4.0732000E-02
|
||||
9 19.8200000 4.9935800E-02
|
||||
10 7.7080000 -2.4939600E-02
|
||||
11 3.3400000 -1.9035000E-01
|
||||
12 1.4020000 -3.1835000E-01
|
||||
13 0.2070000 6.8118000E-01
|
||||
S 1
|
||||
1 0.4387000 1.0000000
|
||||
S 1
|
||||
1 0.0794400 1.0000000
|
||||
S 1
|
||||
1 0.0330000 1.0000000
|
||||
S 1
|
||||
1 9.1640000 1.0000000
|
||||
S 1
|
||||
1 1.6210000 1.0000000
|
||||
P 7
|
||||
1 481.5000000 1.9204500E-03
|
||||
2 113.9000000 1.5355200E-02
|
||||
3 36.2300000 7.1399100E-02
|
||||
4 13.3400000 2.1305200E-01
|
||||
5 5.2520000 3.9035400E-01
|
||||
6 2.1200000 3.9372100E-01
|
||||
7 0.2528000 3.9563000E-03
|
||||
P 7
|
||||
1 481.5000000 -4.0522000E-04
|
||||
2 113.9000000 -3.3589600E-03
|
||||
3 36.2300000 -1.5286000E-02
|
||||
4 13.3400000 -4.8921800E-02
|
||||
5 5.2520000 -8.5500800E-02
|
||||
6 2.1200000 -1.1213700E-01
|
||||
7 0.2528000 5.5191900E-01
|
||||
P 1
|
||||
1 0.8561000 1.0000000
|
||||
P 1
|
||||
1 0.0788900 1.0000000
|
||||
P 1
|
||||
1 0.0237000 1.0000000
|
||||
P 1
|
||||
1 6.4580000 1.0000000
|
||||
P 1
|
||||
1 2.5170000 1.0000000
|
||||
D 1
|
||||
1 2.2510000 1.0000000
|
||||
D 1
|
||||
1 0.4760000 1.0000000
|
||||
D 1
|
||||
1 0.1600000 1.0000000
|
||||
D 1
|
||||
1 0.0551000 1.0000000
|
||||
D 1
|
||||
1 16.9990000 1.0000000
|
||||
D 1
|
||||
1 6.1860000 1.0000000
|
||||
F 1
|
||||
1 0.3360000 1.0000000
|
||||
F 1
|
||||
1 0.1250000 1.0000000
|
||||
F 1
|
||||
1 7.0010000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 13
|
||||
1 312400.0000000 5.7696000E-05
|
||||
2 46800.0000000 4.4829600E-04
|
||||
3 10650.0000000 2.3493900E-03
|
||||
4 3018.0000000 9.7826500E-03
|
||||
5 986.8000000 3.4146700E-02
|
||||
6 357.4000000 1.0020400E-01
|
||||
7 139.6000000 2.3437200E-01
|
||||
8 57.6300000 3.8243400E-01
|
||||
9 24.6000000 3.1808800E-01
|
||||
10 10.1200000 7.0778800E-02
|
||||
11 4.2830000 -1.8179900E-03
|
||||
12 1.8050000 2.1618000E-03
|
||||
13 0.2782000 4.3229700E-04
|
||||
S 13
|
||||
1 312400.0000000 -1.5670900E-05
|
||||
2 46800.0000000 -1.2172400E-04
|
||||
3 10650.0000000 -6.3967200E-04
|
||||
4 3018.0000000 -2.6742600E-03
|
||||
5 986.8000000 -9.4983100E-03
|
||||
6 357.4000000 -2.8934900E-02
|
||||
7 139.6000000 -7.4512100E-02
|
||||
8 57.6300000 -1.4993800E-01
|
||||
9 24.6000000 -1.8946700E-01
|
||||
10 10.1200000 3.6327000E-02
|
||||
11 4.2830000 5.2881600E-01
|
||||
12 1.8050000 5.1911500E-01
|
||||
13 0.2782000 -9.2569500E-03
|
||||
S 13
|
||||
1 312400.0000000 4.3063100E-06
|
||||
2 46800.0000000 3.3419400E-05
|
||||
3 10650.0000000 1.7588500E-04
|
||||
4 3018.0000000 7.3434000E-04
|
||||
5 986.8000000 2.6177500E-03
|
||||
6 357.4000000 7.9785200E-03
|
||||
7 139.6000000 2.0794000E-02
|
||||
8 57.6300000 4.2444600E-02
|
||||
9 24.6000000 5.6343600E-02
|
||||
10 10.1200000 -1.2735800E-02
|
||||
11 4.2830000 -1.9649500E-01
|
||||
12 1.8050000 -3.5355500E-01
|
||||
13 0.2782000 7.0091200E-01
|
||||
S 1
|
||||
1 0.6158000 1.0000000
|
||||
S 1
|
||||
1 0.1055000 1.0000000
|
||||
S 1
|
||||
1 0.0409000 1.0000000
|
||||
S 1
|
||||
1 10.9780000 1.0000000
|
||||
S 1
|
||||
1 2.0060000 1.0000000
|
||||
P 7
|
||||
1 504.9000000 2.3372800E-03
|
||||
2 119.4000000 1.8541000E-02
|
||||
3 37.9600000 8.4969300E-02
|
||||
4 13.9500000 2.4461500E-01
|
||||
5 5.4570000 4.2276600E-01
|
||||
6 2.1770000 3.6843900E-01
|
||||
7 0.2877000 -3.7900500E-03
|
||||
P 7
|
||||
1 504.9000000 -5.5523600E-04
|
||||
2 119.4000000 -4.4591300E-03
|
||||
3 37.9600000 -2.0635000E-02
|
||||
4 13.9500000 -6.1769400E-02
|
||||
5 5.4570000 -1.0892400E-01
|
||||
6 2.1770000 -1.0559900E-01
|
||||
7 0.2877000 5.7698100E-01
|
||||
P 1
|
||||
1 0.8010000 1.0000000
|
||||
P 1
|
||||
1 0.0971400 1.0000000
|
||||
P 1
|
||||
1 0.0307000 1.0000000
|
||||
P 1
|
||||
1 7.0840000 1.0000000
|
||||
P 1
|
||||
1 2.7010000 1.0000000
|
||||
D 1
|
||||
1 2.7500000 1.0000000
|
||||
D 1
|
||||
1 0.6480000 1.0000000
|
||||
D 1
|
||||
1 0.2180000 1.0000000
|
||||
D 1
|
||||
1 0.0775000 1.0000000
|
||||
D 1
|
||||
1 20.4790000 1.0000000
|
||||
D 1
|
||||
1 7.5040000 1.0000000
|
||||
F 1
|
||||
1 0.4520000 1.0000000
|
||||
F 1
|
||||
1 0.1650000 1.0000000
|
||||
F 1
|
||||
1 8.4620000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 13
|
||||
1 374100.0000000 5.4214000E-05
|
||||
2 56050.0000000 4.2085500E-04
|
||||
3 12760.0000000 2.2069800E-03
|
||||
4 3615.0000000 9.1925800E-03
|
||||
5 1183.0000000 3.2112300E-02
|
||||
6 428.8000000 9.4668300E-02
|
||||
7 167.8000000 2.2363000E-01
|
||||
8 69.4700000 3.7439300E-01
|
||||
9 29.8400000 3.2910800E-01
|
||||
10 12.7200000 8.4703800E-02
|
||||
11 5.2440000 4.4085100E-04
|
||||
12 2.2190000 1.6482700E-03
|
||||
13 0.3490000 3.0130600E-04
|
||||
S 13
|
||||
1 374100.0000000 -1.4983700E-05
|
||||
2 56050.0000000 -1.1619800E-04
|
||||
3 12760.0000000 -6.1158300E-04
|
||||
4 3615.0000000 -2.5537000E-03
|
||||
5 1183.0000000 -9.0870800E-03
|
||||
6 428.8000000 -2.7704500E-02
|
||||
7 167.8000000 -7.2002000E-02
|
||||
8 69.4700000 -1.4643900E-01
|
||||
9 29.8400000 -1.9515000E-01
|
||||
10 12.7200000 8.1919300E-03
|
||||
11 5.2440000 5.1660100E-01
|
||||
12 2.2190000 5.4217800E-01
|
||||
13 0.3490000 -9.1807200E-03
|
||||
S 13
|
||||
1 374100.0000000 4.3506600E-06
|
||||
2 56050.0000000 3.3714000E-05
|
||||
3 12760.0000000 1.7767400E-04
|
||||
4 3615.0000000 7.4111600E-04
|
||||
5 1183.0000000 2.6459100E-03
|
||||
6 428.8000000 8.0748700E-03
|
||||
7 167.8000000 2.1227600E-02
|
||||
8 69.4700000 4.3832300E-02
|
||||
9 29.8400000 6.1271600E-02
|
||||
10 12.7200000 -3.6151000E-03
|
||||
11 5.2440000 -2.0451000E-01
|
||||
12 2.2190000 -3.8187100E-01
|
||||
13 0.3490000 7.1414700E-01
|
||||
S 1
|
||||
1 0.7767000 1.0000000
|
||||
S 1
|
||||
1 0.1322000 1.0000000
|
||||
S 1
|
||||
1 0.0497000 1.0000000
|
||||
S 1
|
||||
1 12.9280000 1.0000000
|
||||
S 1
|
||||
1 2.4130000 1.0000000
|
||||
P 7
|
||||
1 574.4000000 2.4226400E-03
|
||||
2 135.8000000 1.9279600E-02
|
||||
3 43.1900000 8.8540100E-02
|
||||
4 15.8700000 2.5465400E-01
|
||||
5 6.2080000 4.3398400E-01
|
||||
6 2.4830000 3.5495300E-01
|
||||
7 0.3229000 -5.0297700E-03
|
||||
P 7
|
||||
1 574.4000000 -6.2010200E-04
|
||||
2 135.8000000 -4.9388200E-03
|
||||
3 43.1900000 -2.3264700E-02
|
||||
4 15.8700000 -6.8519500E-02
|
||||
5 6.2080000 -1.2389600E-01
|
||||
6 2.4830000 -9.6949900E-02
|
||||
7 0.3229000 5.6939400E-01
|
||||
P 1
|
||||
1 0.8688000 1.0000000
|
||||
P 1
|
||||
1 0.1098000 1.0000000
|
||||
P 1
|
||||
1 0.0351000 1.0000000
|
||||
P 1
|
||||
1 8.1140000 1.0000000
|
||||
P 1
|
||||
1 3.1060000 1.0000000
|
||||
D 1
|
||||
1 3.2390000 1.0000000
|
||||
D 1
|
||||
1 0.8120000 1.0000000
|
||||
D 1
|
||||
1 0.2730000 1.0000000
|
||||
D 1
|
||||
1 0.1010000 1.0000000
|
||||
D 1
|
||||
1 24.0050000 1.0000000
|
||||
D 1
|
||||
1 8.8180000 1.0000000
|
||||
F 1
|
||||
1 0.5570000 1.0000000
|
||||
F 1
|
||||
1 0.2180000 1.0000000
|
||||
F 1
|
||||
1 10.0520000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 13
|
||||
1 456100.0000000 4.9297000E-05
|
||||
2 68330.0000000 3.8302900E-04
|
||||
3 15550.0000000 2.0085400E-03
|
||||
4 4405.0000000 8.3855800E-03
|
||||
5 1439.0000000 2.9470300E-02
|
||||
6 520.4000000 8.7832500E-02
|
||||
7 203.1000000 2.1147300E-01
|
||||
8 83.9600000 3.6536400E-01
|
||||
9 36.2000000 3.4088400E-01
|
||||
10 15.8300000 1.0213300E-01
|
||||
11 6.3340000 3.1167500E-03
|
||||
12 2.6940000 1.0575100E-03
|
||||
13 0.4313000 1.5613600E-04
|
||||
S 13
|
||||
1 456100.0000000 -1.3830400E-05
|
||||
2 68330.0000000 -1.0727900E-04
|
||||
3 15550.0000000 -5.6508300E-04
|
||||
4 4405.0000000 -2.3613500E-03
|
||||
5 1439.0000000 -8.4588600E-03
|
||||
6 520.4000000 -2.5963800E-02
|
||||
7 203.1000000 -6.8636200E-02
|
||||
8 83.9600000 -1.4187400E-01
|
||||
9 36.2000000 -1.9931900E-01
|
||||
10 15.8300000 -1.9566200E-02
|
||||
11 6.3340000 4.9974100E-01
|
||||
12 2.6940000 5.6373600E-01
|
||||
13 0.4313000 -8.3509100E-03
|
||||
S 13
|
||||
1 456100.0000000 4.1854600E-06
|
||||
2 68330.0000000 3.2439500E-05
|
||||
3 15550.0000000 1.7110500E-04
|
||||
4 4405.0000000 7.1417600E-04
|
||||
5 1439.0000000 2.5670500E-03
|
||||
6 520.4000000 7.8855200E-03
|
||||
7 203.1000000 2.1086700E-02
|
||||
8 83.9600000 4.4226400E-02
|
||||
9 36.2000000 6.5167000E-02
|
||||
10 15.8300000 6.0301200E-03
|
||||
11 6.3340000 -2.0649500E-01
|
||||
12 2.6940000 -4.0587100E-01
|
||||
13 0.4313000 7.2566100E-01
|
||||
S 1
|
||||
1 0.9768000 1.0000000
|
||||
S 1
|
||||
1 0.1625000 1.0000000
|
||||
S 1
|
||||
1 0.0591000 1.0000000
|
||||
S 1
|
||||
1 15.0640000 1.0000000
|
||||
S 1
|
||||
1 2.8740000 1.0000000
|
||||
P 7
|
||||
1 663.3000000 2.4044800E-03
|
||||
2 156.8000000 1.9214800E-02
|
||||
3 49.9800000 8.8509700E-02
|
||||
4 18.4200000 2.5602000E-01
|
||||
5 7.2400000 4.3692700E-01
|
||||
6 2.9220000 3.5033400E-01
|
||||
7 0.3818000 -4.5842300E-03
|
||||
P 7
|
||||
1 663.3000000 -6.5214500E-04
|
||||
2 156.8000000 -5.1944500E-03
|
||||
3 49.9800000 -2.4693800E-02
|
||||
4 18.4200000 -7.2816700E-02
|
||||
5 7.2400000 -1.3403000E-01
|
||||
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
|
||||
|
||||
|
File diff suppressed because it is too large
Load Diff
@ -1,519 +1,195 @@
|
||||
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
|
||||
7 0.177364 0.04862730
|
||||
8 0.077746 0.10242950
|
||||
9 0.034079 0.28114010
|
||||
10 0.014938 0.51238900
|
||||
11 0.006548 0.25265610
|
||||
S 1
|
||||
1 0.040680 1.00000000
|
||||
1 0.910504 1.00000000
|
||||
S 1
|
||||
1 0.139013 1.00000000
|
||||
1 0.538624 1.00000000
|
||||
S 1
|
||||
1 0.051786 1.00000000
|
||||
S 1
|
||||
1 0.019252 1.00000000
|
||||
S 1
|
||||
1 0.009626 1.00000000
|
||||
P 1
|
||||
1 0.166430 1.00000000
|
||||
1 0.479550 1.00000000
|
||||
P 1
|
||||
1 0.740212 1.00000000
|
||||
1 0.234482 1.00000000
|
||||
P 1
|
||||
1 0.027763 1.00000000
|
||||
P 1
|
||||
1 0.012100 1.00000000
|
||||
P 1
|
||||
1 0.006050 1.00000000
|
||||
D 1
|
||||
1 1.034207 1.00000000
|
||||
D 1
|
||||
1 0.013386 1.00000000
|
||||
D 1
|
||||
1 0.006693 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
|
||||
10 0.076262 0.00040900
|
||||
11 0.037068 0.00011200
|
||||
12 0.018017 0.00007200
|
||||
S 12
|
||||
1 50.364926 0.00021200
|
||||
2 24.480199 0.00037900
|
||||
3 11.898760 0.01958200
|
||||
4 5.783470 0.00062300
|
||||
5 2.811093 -0.04578100
|
||||
6 1.366350 -0.08872800
|
||||
7 0.664123 -0.11295200
|
||||
8 0.322801 -0.10839600
|
||||
9 0.156900 0.00990100
|
||||
10 0.076262 0.35541800
|
||||
11 0.037068 0.56145100
|
||||
12 0.018017 0.19899800
|
||||
S 1
|
||||
1 0.073591 1.00000000
|
||||
S 1
|
||||
1 0.036796 1.00000000
|
||||
P 12
|
||||
1 77.769943 0.00005400
|
||||
2 42.060816 -0.00001600
|
||||
3 22.748020 0.01257100
|
||||
4 12.302957 0.07960100
|
||||
5 6.653887 0.14044200
|
||||
6 3.598664 0.21214100
|
||||
7 1.946289 0.26179900
|
||||
8 1.052624 0.25582000
|
||||
9 0.569297 0.18035900
|
||||
10 0.307897 0.07216500
|
||||
11 0.166522 0.01066300
|
||||
12 0.090061 0.00153800
|
||||
P 12
|
||||
1 77.769943 -0.00065600
|
||||
2 42.060816 0.00313700
|
||||
3 22.748020 -0.01100400
|
||||
4 12.302957 0.00937600
|
||||
5 6.653887 -0.06647900
|
||||
6 3.598664 0.05895900
|
||||
7 1.946289 -0.22105000
|
||||
8 1.052624 0.30349100
|
||||
9 0.569297 -0.67170500
|
||||
10 0.307897 1.06436000
|
||||
11 0.166522 -1.53048900
|
||||
12 0.090061 1.84316700
|
||||
P 1
|
||||
1 0.063647 1.00000000
|
||||
P 1
|
||||
1 0.031823 1.00000000
|
||||
D 1
|
||||
1 0.093145 1.00000000
|
||||
D 1
|
||||
1 0.046573 1.00000000
|
||||
|
||||
MAGNESIUM
|
||||
S 12
|
||||
1 63.931893 -0.00079400
|
||||
2 31.602596 0.00747900
|
||||
3 15.621687 -0.13624600
|
||||
4 7.722059 -0.03203300
|
||||
5 3.817142 0.21682300
|
||||
6 1.886877 0.45136400
|
||||
7 0.932714 0.37759900
|
||||
8 0.461056 0.09431900
|
||||
9 0.227908 0.00170300
|
||||
10 0.112659 0.00048500
|
||||
11 0.055689 -0.00015100
|
||||
12 0.027528 0.00003100
|
||||
S 12
|
||||
1 63.931893 0.00010600
|
||||
2 31.602596 -0.00108600
|
||||
3 15.621687 0.02867600
|
||||
4 7.722059 0.00578100
|
||||
5 3.817142 -0.05065300
|
||||
6 1.886877 -0.11687700
|
||||
7 0.932714 -0.16512100
|
||||
8 0.461056 -0.11801600
|
||||
9 0.227908 0.10836500
|
||||
10 0.112659 0.41475500
|
||||
11 0.055689 0.47763300
|
||||
12 0.027528 0.17347600
|
||||
S 1
|
||||
1 0.041150 1.00000000
|
||||
S 1
|
||||
1 0.020575 1.00000000
|
||||
P 12
|
||||
1 28.231094 0.01131700
|
||||
2 14.891993 0.08703900
|
||||
3 7.855575 0.16268300
|
||||
4 4.143841 0.24138600
|
||||
5 2.185889 0.29006400
|
||||
6 1.153064 0.25299100
|
||||
7 0.608245 0.13309700
|
||||
8 0.320851 0.02894100
|
||||
9 0.169250 0.00320900
|
||||
10 0.089280 0.00026800
|
||||
11 0.047095 0.00025700
|
||||
12 0.024843 -0.00003700
|
||||
P 12
|
||||
1 28.231094 -0.00182200
|
||||
2 14.891993 -0.01360300
|
||||
3 7.855575 -0.02570000
|
||||
4 4.143841 -0.03907600
|
||||
5 2.185889 -0.04877900
|
||||
6 1.153064 -0.04599000
|
||||
7 0.608245 -0.03165800
|
||||
8 0.320851 0.04917800
|
||||
9 0.169250 0.18690900
|
||||
10 0.089280 0.37939600
|
||||
11 0.047095 0.33543100
|
||||
12 0.024843 0.18405800
|
||||
P 1
|
||||
1 0.038365 1.00000000
|
||||
P 1
|
||||
1 0.019183 1.00000000
|
||||
D 1
|
||||
1 0.196017 1.00000000
|
||||
D 1
|
||||
1 0.098008 1.00000000
|
||||
|
||||
ALUMINUM
|
||||
S 12
|
||||
1 78.990577 -0.00048100
|
||||
2 39.484884 0.01309500
|
||||
3 19.737241 -0.14615300
|
||||
4 9.866021 -0.04520600
|
||||
5 4.931711 0.19070800
|
||||
6 2.465206 0.45320700
|
||||
7 1.232278 0.39882400
|
||||
8 0.615977 0.10364800
|
||||
9 0.307907 0.00224700
|
||||
10 0.153913 0.00079000
|
||||
11 0.076936 -0.00014000
|
||||
12 0.038458 0.00006400
|
||||
S 12
|
||||
1 78.990577 0.00002400
|
||||
2 39.484884 -0.00262700
|
||||
3 19.737241 0.03694800
|
||||
4 9.866021 0.01070500
|
||||
5 4.931711 -0.05334200
|
||||
6 2.465206 -0.14418800
|
||||
7 1.232278 -0.21396900
|
||||
8 0.615977 -0.12558500
|
||||
9 0.307907 0.19397000
|
||||
10 0.153913 0.48467400
|
||||
11 0.076936 0.41941400
|
||||
12 0.038458 0.11043000
|
||||
S 1
|
||||
1 0.062950 1.00000000
|
||||
S 1
|
||||
1 0.030399 1.00000000
|
||||
P 12
|
||||
1 33.993368 0.01190800
|
||||
2 17.617051 0.09748500
|
||||
3 9.130030 0.18047400
|
||||
4 4.731635 0.26552200
|
||||
5 2.452168 0.30797700
|
||||
6 1.270835 0.23506100
|
||||
7 0.658610 0.08963100
|
||||
8 0.341324 0.01108300
|
||||
9 0.176891 0.00157700
|
||||
10 0.091674 0.00000700
|
||||
11 0.047510 0.00021500
|
||||
12 0.024622 -0.00002200
|
||||
P 12
|
||||
1 33.993368 -0.00218300
|
||||
2 17.617051 -0.01736200
|
||||
3 9.130030 -0.03229200
|
||||
4 4.731635 -0.04981000
|
||||
5 2.452168 -0.05992600
|
||||
6 1.270835 -0.05255300
|
||||
7 0.658610 0.00198900
|
||||
8 0.341324 0.13005200
|
||||
9 0.176891 0.28008900
|
||||
10 0.091674 0.37433900
|
||||
11 0.047510 0.27285700
|
||||
12 0.024622 0.08514500
|
||||
P 1
|
||||
1 0.053015 1.00000000
|
||||
P 1
|
||||
1 0.014456 1.00000000
|
||||
D 1
|
||||
1 0.189387 1.00000000
|
||||
D 1
|
||||
1 0.053602 1.00000000
|
||||
|
||||
SILICON
|
||||
S 12
|
||||
1 96.651837 -0.00044000
|
||||
2 48.652547 0.01867100
|
||||
3 24.490692 -0.15435300
|
||||
4 12.328111 -0.05773800
|
||||
5 6.205717 0.16808700
|
||||
6 3.123831 0.45342800
|
||||
7 1.572472 0.41767500
|
||||
8 0.791550 0.11190100
|
||||
9 0.398450 0.00333700
|
||||
10 0.200572 0.00099500
|
||||
11 0.100964 -0.00003800
|
||||
12 0.050823 0.00006900
|
||||
S 12
|
||||
1 96.651837 -0.00000400
|
||||
2 48.652547 -0.00442100
|
||||
3 24.490692 0.04336200
|
||||
4 12.328111 0.01585300
|
||||
5 6.205717 -0.05170600
|
||||
6 3.123831 -0.16289500
|
||||
7 1.572472 -0.25021800
|
||||
8 0.791550 -0.12421600
|
||||
9 0.398450 0.24632500
|
||||
10 0.200572 0.50589900
|
||||
11 0.100964 0.38631400
|
||||
12 0.050823 0.08770100
|
||||
S 1
|
||||
1 0.086279 1.00000000
|
||||
S 1
|
||||
1 0.052598 1.00000000
|
||||
P 12
|
||||
1 40.315996 0.01293800
|
||||
2 21.171265 0.09812900
|
||||
3 11.117733 0.17932400
|
||||
4 5.838290 0.26388600
|
||||
5 3.065879 0.30927200
|
||||
6 1.609995 0.23274800
|
||||
7 0.845462 0.08590000
|
||||
8 0.443980 0.01026000
|
||||
9 0.233149 0.00156000
|
||||
10 0.122434 -0.00000300
|
||||
11 0.064294 0.00023200
|
||||
12 0.033763 -0.00002300
|
||||
P 12
|
||||
1 40.315996 0.00283300
|
||||
2 21.171265 0.02086900
|
||||
3 11.117733 0.03823600
|
||||
4 5.838290 0.05967900
|
||||
5 3.065879 0.07277600
|
||||
6 1.609995 0.06112900
|
||||
7 0.845462 -0.01677600
|
||||
8 0.443980 -0.17225900
|
||||
9 0.233149 -0.32119600
|
||||
10 0.122434 -0.36282800
|
||||
11 0.064294 -0.22078900
|
||||
12 0.033763 -0.05515200
|
||||
P 1
|
||||
1 0.079370 1.00000000
|
||||
P 1
|
||||
1 0.025699 1.00000000
|
||||
D 1
|
||||
1 0.274454 1.00000000
|
||||
D 1
|
||||
1 0.082112 1.00000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 12
|
||||
1 269.443884 0.00005500
|
||||
2 127.601401 -0.00062400
|
||||
3 60.428603 0.01940000
|
||||
4 28.617367 -0.16550900
|
||||
5 13.552418 -0.05426500
|
||||
6 6.418062 0.25444000
|
||||
7 3.039422 0.54966100
|
||||
8 1.439389 0.32228500
|
||||
9 0.681656 0.02663200
|
||||
10 0.322814 0.00420300
|
||||
11 0.152876 -0.00123300
|
||||
12 0.072398 0.00049700
|
||||
S 12
|
||||
1 269.443884 0.00001800
|
||||
2 127.601401 -0.00002600
|
||||
3 60.428603 -0.00493300
|
||||
4 28.617367 0.05012000
|
||||
5 13.552418 0.01580100
|
||||
6 6.418062 -0.08446300
|
||||
7 3.039422 -0.24674200
|
||||
8 1.439389 -0.27632600
|
||||
9 0.681656 0.10027400
|
||||
10 0.322814 0.51720100
|
||||
11 0.152876 0.47975800
|
||||
12 0.072398 0.12409900
|
||||
S 1
|
||||
1 0.111116 1.00000000
|
||||
S 1
|
||||
1 0.070425 1.00000000
|
||||
P 12
|
||||
1 48.154282 0.01288400
|
||||
2 25.406431 0.09709500
|
||||
3 13.404555 0.17821500
|
||||
4 7.072308 0.26596400
|
||||
5 3.731384 0.31293300
|
||||
6 1.968696 0.23068600
|
||||
7 1.038693 0.08048900
|
||||
8 0.548020 0.00908500
|
||||
9 0.289138 0.00124800
|
||||
10 0.152550 -0.00006600
|
||||
11 0.080486 0.00012900
|
||||
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
|
||||
12 0.042465 0.03664900
|
||||
P 1
|
||||
1 0.110006 1.00000000
|
||||
P 1
|
||||
1 0.032651 1.00000000
|
||||
D 1
|
||||
1 0.373518 1.00000000
|
||||
D 1
|
||||
1 0.111363 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 0.138193 1.00000000
|
||||
S 1
|
||||
1 0.091639 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 0.132347 1.00000000
|
||||
P 1
|
||||
1 0.043576 1.00000000
|
||||
D 1
|
||||
1 0.480399 1.00000000
|
||||
D 1
|
||||
1 0.145431 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 0.648040 1.000000
|
||||
S 1
|
||||
1 0.151979 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 0.633351 1.000000
|
||||
P 1
|
||||
1 0.405005 1.000000
|
||||
D 1
|
||||
1 0.633222 1.000000
|
||||
D 1
|
||||
1 0.211734 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 0.200844 1.00000000
|
||||
S 1
|
||||
1 0.100422 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 0.205249 1.00000000
|
||||
P 1
|
||||
1 0.102624 1.00000000
|
||||
D 1
|
||||
1 0.745011 1.00000000
|
||||
D 1
|
||||
1 0.372505 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 1.383790 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
|
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
13691
data/basis/aug-cc-pv5z
13691
data/basis/aug-cc-pv5z
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
4459
data/basis/aug-cc-pv5z_ecp_ccecp
Normal file
4459
data/basis/aug-cc-pv5z_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,727 +0,0 @@
|
||||
ALUMINUM
|
||||
S 16
|
||||
1 3269000.0000000 0.213962E-05
|
||||
2 489400.0000000 0.166264E-04
|
||||
3 111400.0000000 0.875168E-04
|
||||
4 31560.0000000 0.368990E-03
|
||||
5 10320.0000000 0.133903E-02
|
||||
6 3731.0000000 0.435636E-02
|
||||
7 1456.0000000 0.128955E-01
|
||||
8 604.1000000 0.348201E-01
|
||||
9 263.5000000 0.843530E-01
|
||||
10 119.8000000 0.175907E+00
|
||||
11 56.3200000 0.292091E+00
|
||||
12 27.1900000 0.328220E+00
|
||||
13 13.2600000 0.186927E+00
|
||||
14 6.0520000 0.310430E-01
|
||||
15 2.9810000 -0.508922E-03
|
||||
16 1.4760000 0.148836E-02
|
||||
S 16
|
||||
1 3269000.0000000 -0.556026E-06
|
||||
2 489400.0000000 -0.432303E-05
|
||||
3 111400.0000000 -0.227413E-04
|
||||
4 31560.0000000 -0.960116E-04
|
||||
5 10320.0000000 -0.348376E-03
|
||||
6 3731.0000000 -0.113836E-02
|
||||
7 1456.0000000 -0.338744E-02
|
||||
8 604.1000000 -0.931505E-02
|
||||
9 263.5000000 -0.233023E-01
|
||||
10 119.8000000 -0.523486E-01
|
||||
11 56.3200000 -0.999499E-01
|
||||
12 27.1900000 -0.150560E+00
|
||||
13 13.2600000 -0.119121E+00
|
||||
14 6.0520000 0.108091E+00
|
||||
15 2.9810000 0.411129E+00
|
||||
16 1.4760000 0.457214E+00
|
||||
S 16
|
||||
1 3269000.0000000 0.128423E-06
|
||||
2 489400.0000000 0.997514E-06
|
||||
3 111400.0000000 0.525480E-05
|
||||
4 31560.0000000 0.221450E-04
|
||||
5 10320.0000000 0.805464E-04
|
||||
6 3731.0000000 0.262506E-03
|
||||
7 1456.0000000 0.784220E-03
|
||||
8 604.1000000 0.215039E-02
|
||||
9 263.5000000 0.541974E-02
|
||||
10 119.8000000 0.121686E-01
|
||||
11 56.3200000 0.236823E-01
|
||||
12 27.1900000 0.360937E-01
|
||||
13 13.2600000 0.303284E-01
|
||||
14 6.0520000 -0.309034E-01
|
||||
15 2.9810000 -0.119126E+00
|
||||
16 1.4760000 -0.211145E+00
|
||||
S 1
|
||||
1 0.7334000 1.0000000
|
||||
S 1
|
||||
1 0.2447000 1.0000000
|
||||
S 1
|
||||
1 0.1088000 1.0000000
|
||||
S 1
|
||||
1 0.0467200 1.0000000
|
||||
S 1
|
||||
1 0.0177000 1.0000000
|
||||
P 8
|
||||
1 1461.0000000 0.208613E-03
|
||||
2 346.2000000 0.181005E-02
|
||||
3 112.2000000 0.973433E-02
|
||||
4 42.5100000 0.378266E-01
|
||||
5 17.7200000 0.110898E+00
|
||||
6 7.8520000 0.234295E+00
|
||||
7 3.5710000 0.345245E+00
|
||||
8 1.6370000 0.331430E+00
|
||||
P 8
|
||||
1 1461.0000000 -0.371947E-04
|
||||
2 346.2000000 -0.328563E-03
|
||||
3 112.2000000 -0.174264E-02
|
||||
4 42.5100000 -0.694828E-02
|
||||
5 17.7200000 -0.202807E-01
|
||||
6 7.8520000 -0.448657E-01
|
||||
7 3.5710000 -0.643278E-01
|
||||
8 1.6370000 -0.752666E-01
|
||||
P 1
|
||||
1 0.7382000 1.0000000
|
||||
P 1
|
||||
1 0.2577000 1.0000000
|
||||
P 1
|
||||
1 0.0977300 1.0000000
|
||||
P 1
|
||||
1 0.0369000 1.0000000
|
||||
P 1
|
||||
1 0.0115000 1.0000000
|
||||
D 1
|
||||
1 2.6390000 1.0000000
|
||||
D 1
|
||||
1 0.5880000 1.0000000
|
||||
D 1
|
||||
1 0.3800000 1.0000000
|
||||
D 1
|
||||
1 0.1800000 1.0000000
|
||||
D 1
|
||||
1 0.0728000 1.0000000
|
||||
D 1
|
||||
1 0.0254000 1.0000000
|
||||
F 1
|
||||
1 0.1300000 1.0000000
|
||||
F 1
|
||||
1 0.2580000 1.0000000
|
||||
F 1
|
||||
1 0.5130000 1.0000000
|
||||
F 1
|
||||
1 0.0509000 1.0000000
|
||||
G 1
|
||||
1 0.2520000 1.0000000
|
||||
G 1
|
||||
1 0.5430000 1.0000000
|
||||
G 1
|
||||
1 0.1069000 1.0000000
|
||||
H 1
|
||||
1 0.4460000 1.0000000
|
||||
H 1
|
||||
1 0.2270000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 16
|
||||
1 3948000.0000000 0.203712E-05
|
||||
2 591100.0000000 0.158394E-04
|
||||
3 134500.0000000 0.833590E-04
|
||||
4 38120.0000000 0.351361E-03
|
||||
5 12460.0000000 0.127660E-02
|
||||
6 4504.0000000 0.415191E-02
|
||||
7 1758.0000000 0.123030E-01
|
||||
8 729.1000000 0.333102E-01
|
||||
9 318.0000000 0.809845E-01
|
||||
10 144.6000000 0.170290E+00
|
||||
11 67.9700000 0.286879E+00
|
||||
12 32.8200000 0.330340E+00
|
||||
13 16.0300000 0.196602E+00
|
||||
14 7.3960000 0.354535E-01
|
||||
15 3.6610000 -0.535204E-03
|
||||
16 1.8230000 0.161465E-02
|
||||
S 16
|
||||
1 3948000.0000000 -0.542085E-06
|
||||
2 591100.0000000 -0.421677E-05
|
||||
3 134500.0000000 -0.221813E-04
|
||||
4 38120.0000000 -0.936028E-04
|
||||
5 12460.0000000 -0.340116E-03
|
||||
6 4504.0000000 -0.111061E-02
|
||||
7 1758.0000000 -0.330878E-02
|
||||
8 729.1000000 -0.911602E-02
|
||||
9 318.0000000 -0.228790E-01
|
||||
10 144.6000000 -0.517119E-01
|
||||
11 67.9700000 -0.999091E-01
|
||||
12 32.8200000 -0.152747E+00
|
||||
13 16.0300000 -0.127508E+00
|
||||
14 7.3960000 0.946963E-01
|
||||
15 3.6610000 0.414036E+00
|
||||
16 1.8230000 0.467934E+00
|
||||
S 16
|
||||
1 3948000.0000000 0.138907E-06
|
||||
2 591100.0000000 0.107953E-05
|
||||
3 134500.0000000 0.568628E-05
|
||||
4 38120.0000000 0.239537E-04
|
||||
5 12460.0000000 0.872409E-04
|
||||
6 4504.0000000 0.284163E-03
|
||||
7 1758.0000000 0.849840E-03
|
||||
8 729.1000000 0.233527E-02
|
||||
9 318.0000000 0.590466E-02
|
||||
10 144.6000000 0.133461E-01
|
||||
11 67.9700000 0.262889E-01
|
||||
12 32.8200000 0.407426E-01
|
||||
13 16.0300000 0.361476E-01
|
||||
14 7.3960000 -0.303923E-01
|
||||
15 3.6610000 -0.135961E+00
|
||||
16 1.8230000 -0.250144E+00
|
||||
S 1
|
||||
1 0.9147000 1.0000000
|
||||
S 1
|
||||
1 0.3393000 1.0000000
|
||||
S 1
|
||||
1 0.1500000 1.0000000
|
||||
S 1
|
||||
1 0.0643800 1.0000000
|
||||
S 1
|
||||
1 0.0260000 1.0000000
|
||||
P 8
|
||||
1 1780.0000000 0.201206E-03
|
||||
2 421.8000000 0.174937E-02
|
||||
3 136.7000000 0.948141E-02
|
||||
4 51.8100000 0.372313E-01
|
||||
5 21.6000000 0.110763E+00
|
||||
6 9.5630000 0.237933E+00
|
||||
7 4.3500000 0.353691E+00
|
||||
8 2.0060000 0.328839E+00
|
||||
P 8
|
||||
1 1780.0000000 -0.427152E-04
|
||||
2 421.8000000 -0.377039E-03
|
||||
3 136.7000000 -0.202240E-02
|
||||
4 51.8100000 -0.812833E-02
|
||||
5 21.6000000 -0.242272E-01
|
||||
6 9.5630000 -0.543825E-01
|
||||
7 4.3500000 -0.799051E-01
|
||||
8 2.0060000 -0.888958E-01
|
||||
P 1
|
||||
1 0.9205000 1.0000000
|
||||
P 1
|
||||
1 0.3500000 1.0000000
|
||||
P 1
|
||||
1 0.1381000 1.0000000
|
||||
P 1
|
||||
1 0.0533800 1.0000000
|
||||
P 1
|
||||
1 0.0192000 1.0000000
|
||||
D 1
|
||||
1 3.7380000 1.0000000
|
||||
D 1
|
||||
1 0.8930000 1.0000000
|
||||
D 1
|
||||
1 0.5330000 1.0000000
|
||||
D 1
|
||||
1 0.2580000 1.0000000
|
||||
D 1
|
||||
1 0.1050000 1.0000000
|
||||
D 1
|
||||
1 0.0390000 1.0000000
|
||||
F 1
|
||||
1 0.1690000 1.0000000
|
||||
F 1
|
||||
1 0.3410000 1.0000000
|
||||
F 1
|
||||
1 0.6880000 1.0000000
|
||||
F 1
|
||||
1 0.0735000 1.0000000
|
||||
G 1
|
||||
1 0.3200000 1.0000000
|
||||
G 1
|
||||
1 0.7050000 1.0000000
|
||||
G 1
|
||||
1 0.1510000 1.0000000
|
||||
H 1
|
||||
1 0.5830000 1.0000000
|
||||
H 1
|
||||
1 0.3230000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 16
|
||||
1 4666000.0000000 0.196759E-05
|
||||
2 698600.0000000 0.152963E-04
|
||||
3 159000.0000000 0.804826E-04
|
||||
4 45040.0000000 0.339737E-03
|
||||
5 14720.0000000 0.123291E-02
|
||||
6 5323.0000000 0.401345E-02
|
||||
7 2076.0000000 0.119124E-01
|
||||
8 861.1000000 0.322511E-01
|
||||
9 375.7000000 0.786643E-01
|
||||
10 170.8000000 0.166458E+00
|
||||
11 80.2900000 0.283039E+00
|
||||
12 38.7700000 0.331942E+00
|
||||
13 18.9300000 0.203352E+00
|
||||
14 8.7960000 0.383183E-01
|
||||
15 4.3580000 -0.384720E-03
|
||||
16 2.1740000 0.158744E-02
|
||||
S 16
|
||||
1 4666000.0000000 -0.534153E-06
|
||||
2 698600.0000000 -0.415422E-05
|
||||
3 159000.0000000 -0.218484E-04
|
||||
4 45040.0000000 -0.923272E-04
|
||||
5 14720.0000000 -0.335109E-03
|
||||
6 5323.0000000 -0.109508E-02
|
||||
7 2076.0000000 -0.326798E-02
|
||||
8 861.1000000 -0.899951E-02
|
||||
9 375.7000000 -0.226528E-01
|
||||
10 170.8000000 -0.514650E-01
|
||||
11 80.2900000 -0.100186E+00
|
||||
12 38.7700000 -0.155075E+00
|
||||
13 18.9300000 -0.133818E+00
|
||||
14 8.7960000 0.878361E-01
|
||||
15 4.3580000 0.422581E+00
|
||||
16 2.1740000 0.474899E+00
|
||||
S 16
|
||||
1 4666000.0000000 0.146776E-06
|
||||
2 698600.0000000 0.114064E-05
|
||||
3 159000.0000000 0.600568E-05
|
||||
4 45040.0000000 0.253427E-04
|
||||
5 14720.0000000 0.921606E-04
|
||||
6 5323.0000000 0.300563E-03
|
||||
7 2076.0000000 0.899884E-03
|
||||
8 861.1000000 0.247354E-02
|
||||
9 375.7000000 0.626812E-02
|
||||
10 170.8000000 0.142598E-01
|
||||
11 80.2900000 0.282769E-01
|
||||
12 38.7700000 0.445124E-01
|
||||
13 18.9300000 0.407217E-01
|
||||
14 8.7960000 -0.301908E-01
|
||||
15 4.3580000 -0.152894E+00
|
||||
16 2.1740000 -0.282411E+00
|
||||
S 1
|
||||
1 1.0950000 1.0000000
|
||||
S 1
|
||||
1 0.4400000 1.0000000
|
||||
S 1
|
||||
1 0.1945000 1.0000000
|
||||
S 1
|
||||
1 0.0837600 1.0000000
|
||||
S 1
|
||||
1 0.0335000 1.0000000
|
||||
P 8
|
||||
1 2010.0000000 0.215915E-03
|
||||
2 476.3000000 0.187536E-02
|
||||
3 154.4000000 0.101742E-01
|
||||
4 58.5100000 0.399856E-01
|
||||
5 24.4000000 0.118563E+00
|
||||
6 10.8000000 0.251816E+00
|
||||
7 4.9130000 0.366565E+00
|
||||
8 2.2690000 0.316177E+00
|
||||
P 8
|
||||
1 2010.0000000 -0.511444E-04
|
||||
2 476.3000000 -0.448356E-03
|
||||
3 154.4000000 -0.242340E-02
|
||||
4 58.5100000 -0.969826E-02
|
||||
5 24.4000000 -0.290965E-01
|
||||
6 10.8000000 -0.641726E-01
|
||||
7 4.9130000 -0.945071E-01
|
||||
8 2.2690000 -0.934700E-01
|
||||
P 1
|
||||
1 1.0430000 1.0000000
|
||||
P 1
|
||||
1 0.4313000 1.0000000
|
||||
P 1
|
||||
1 0.1767000 1.0000000
|
||||
P 1
|
||||
1 0.0700900 1.0000000
|
||||
P 1
|
||||
1 0.0253000 1.0000000
|
||||
D 1
|
||||
1 5.1030000 1.0000000
|
||||
D 1
|
||||
1 1.2540000 1.0000000
|
||||
D 1
|
||||
1 0.7240000 1.0000000
|
||||
D 1
|
||||
1 0.3540000 1.0000000
|
||||
D 1
|
||||
1 0.1440000 1.0000000
|
||||
D 1
|
||||
1 0.0537000 1.0000000
|
||||
F 1
|
||||
1 0.2190000 1.0000000
|
||||
F 1
|
||||
1 0.4500000 1.0000000
|
||||
F 1
|
||||
1 0.9230000 1.0000000
|
||||
F 1
|
||||
1 0.0950000 1.0000000
|
||||
G 1
|
||||
1 0.4120000 1.0000000
|
||||
G 1
|
||||
1 0.9030000 1.0000000
|
||||
G 1
|
||||
1 0.1840000 1.0000000
|
||||
H 1
|
||||
1 0.7450000 1.0000000
|
||||
H 1
|
||||
1 0.3720000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 16
|
||||
1 5481000.0000000 0.189338E-05
|
||||
2 820600.0000000 0.147211E-04
|
||||
3 186700.0000000 0.775084E-04
|
||||
4 52880.0000000 0.327224E-03
|
||||
5 17250.0000000 0.119365E-02
|
||||
6 6226.0000000 0.388393E-02
|
||||
7 2429.0000000 0.115336E-01
|
||||
8 1007.0000000 0.312748E-01
|
||||
9 439.5000000 0.764387E-01
|
||||
10 199.8000000 0.162700E+00
|
||||
11 93.9200000 0.279328E+00
|
||||
12 45.3400000 0.333145E+00
|
||||
13 22.1500000 0.209836E+00
|
||||
14 10.3400000 0.415974E-01
|
||||
15 5.1190000 -0.450552E-03
|
||||
16 2.5530000 0.168855E-02
|
||||
S 16
|
||||
1 5481000.0000000 -0.522912E-06
|
||||
2 820600.0000000 -0.406690E-05
|
||||
3 186700.0000000 -0.214065E-04
|
||||
4 52880.0000000 -0.904540E-04
|
||||
5 17250.0000000 -0.330080E-03
|
||||
6 6226.0000000 -0.107782E-02
|
||||
7 2429.0000000 -0.321874E-02
|
||||
8 1007.0000000 -0.887217E-02
|
||||
9 439.5000000 -0.223771E-01
|
||||
10 199.8000000 -0.510577E-01
|
||||
11 93.9200000 -0.100225E+00
|
||||
12 45.3400000 -0.156795E+00
|
||||
13 22.1500000 -0.139748E+00
|
||||
14 10.3400000 0.810059E-01
|
||||
15 5.1190000 0.430883E+00
|
||||
16 2.5530000 0.481688E+00
|
||||
S 16
|
||||
1 5481000.0000000 0.151823E-06
|
||||
2 820600.0000000 0.118008E-05
|
||||
3 186700.0000000 0.621699E-05
|
||||
4 52880.0000000 0.262405E-04
|
||||
5 17250.0000000 0.959040E-04
|
||||
6 6226.0000000 0.312678E-03
|
||||
7 2429.0000000 0.936322E-03
|
||||
8 1007.0000000 0.257790E-02
|
||||
9 439.5000000 0.654121E-02
|
||||
10 199.8000000 0.149630E-01
|
||||
11 93.9200000 0.298940E-01
|
||||
12 45.3400000 0.476946E-01
|
||||
13 22.1500000 0.449556E-01
|
||||
14 10.3400000 -0.293009E-01
|
||||
15 5.1190000 -0.168916E+00
|
||||
16 2.5530000 -0.311014E+00
|
||||
S 1
|
||||
1 1.2820000 1.0000000
|
||||
S 1
|
||||
1 0.5450000 1.0000000
|
||||
S 1
|
||||
1 0.2411000 1.0000000
|
||||
S 1
|
||||
1 0.1035000 1.0000000
|
||||
S 1
|
||||
1 0.0420000 1.0000000
|
||||
P 8
|
||||
1 2200.0000000 0.239049E-03
|
||||
2 521.4000000 0.207686E-02
|
||||
3 169.0000000 0.112363E-01
|
||||
4 64.0500000 0.440690E-01
|
||||
5 26.7200000 0.129168E+00
|
||||
6 11.8300000 0.269083E+00
|
||||
7 5.3780000 0.378611E+00
|
||||
8 2.4820000 0.296779E+00
|
||||
P 8
|
||||
1 2200.0000000 -0.608562E-04
|
||||
2 521.4000000 -0.530419E-03
|
||||
3 169.0000000 -0.287915E-02
|
||||
4 64.0500000 -0.114397E-01
|
||||
5 26.7200000 -0.342764E-01
|
||||
6 11.8300000 -0.735811E-01
|
||||
7 5.3780000 -0.107782E+00
|
||||
8 2.4820000 -0.879769E-01
|
||||
P 1
|
||||
1 1.1160000 1.0000000
|
||||
P 1
|
||||
1 0.4848000 1.0000000
|
||||
P 1
|
||||
1 0.2006000 1.0000000
|
||||
P 1
|
||||
1 0.0795100 1.0000000
|
||||
P 1
|
||||
1 0.0294000 1.0000000
|
||||
D 1
|
||||
1 6.5100000 1.0000000
|
||||
D 1
|
||||
1 1.5900000 1.0000000
|
||||
D 1
|
||||
1 0.8860000 1.0000000
|
||||
D 1
|
||||
1 0.4380000 1.0000000
|
||||
D 1
|
||||
1 0.1770000 1.0000000
|
||||
D 1
|
||||
1 0.0664000 1.0000000
|
||||
F 1
|
||||
1 0.2550000 1.0000000
|
||||
F 1
|
||||
1 0.5290000 1.0000000
|
||||
F 1
|
||||
1 1.0960000 1.0000000
|
||||
F 1
|
||||
1 0.1188000 1.0000000
|
||||
G 1
|
||||
1 0.4630000 1.0000000
|
||||
G 1
|
||||
1 1.0710000 1.0000000
|
||||
G 1
|
||||
1 0.2200000 1.0000000
|
||||
H 1
|
||||
1 0.8720000 1.0000000
|
||||
H 1
|
||||
1 0.4720000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 16
|
||||
1 6410000.0000000 0.181350E-05
|
||||
2 959600.0000000 0.141118E-04
|
||||
3 218300.0000000 0.742406E-04
|
||||
4 61810.0000000 0.314131E-03
|
||||
5 20140.0000000 0.114642E-02
|
||||
6 7264.0000000 0.373888E-02
|
||||
7 2832.0000000 0.110946E-01
|
||||
8 1175.0000000 0.301152E-01
|
||||
9 512.6000000 0.739145E-01
|
||||
10 233.0000000 0.158258E+00
|
||||
11 109.5000000 0.274753E+00
|
||||
12 52.8600000 0.334066E+00
|
||||
13 25.8400000 0.217589E+00
|
||||
14 12.1700000 0.457278E-01
|
||||
15 6.0300000 -0.134739E-03
|
||||
16 3.0120000 0.163933E-02
|
||||
S 16
|
||||
1 6410000.0000000 -0.508303E-06
|
||||
2 959600.0000000 -0.395633E-05
|
||||
3 218300.0000000 -0.208095E-04
|
||||
4 61810.0000000 -0.881175E-04
|
||||
5 20140.0000000 -0.321742E-03
|
||||
6 7264.0000000 -0.105277E-02
|
||||
7 2832.0000000 -0.314183E-02
|
||||
8 1175.0000000 -0.866363E-02
|
||||
9 512.6000000 -0.219353E-01
|
||||
10 233.0000000 -0.502584E-01
|
||||
11 109.5000000 -0.995414E-01
|
||||
12 52.8600000 -0.157647E+00
|
||||
13 25.8400000 -0.146024E+00
|
||||
14 12.1700000 0.692230E-01
|
||||
15 6.0300000 0.430412E+00
|
||||
16 3.0120000 0.490802E+00
|
||||
S 16
|
||||
1 6410000.0000000 0.153808E-06
|
||||
2 959600.0000000 0.119654E-05
|
||||
3 218300.0000000 0.629828E-05
|
||||
4 61810.0000000 0.266450E-04
|
||||
5 20140.0000000 0.974162E-04
|
||||
6 7264.0000000 0.318360E-03
|
||||
7 2832.0000000 0.952377E-03
|
||||
8 1175.0000000 0.262430E-02
|
||||
9 512.6000000 0.668160E-02
|
||||
10 233.0000000 0.153595E-01
|
||||
11 109.5000000 0.309432E-01
|
||||
12 52.8600000 0.500638E-01
|
||||
13 25.8400000 0.489782E-01
|
||||
14 12.1700000 -0.260807E-01
|
||||
15 6.0300000 -0.178426E+00
|
||||
16 3.0120000 -0.332324E+00
|
||||
S 1
|
||||
1 1.5110000 1.0000000
|
||||
S 1
|
||||
1 0.6604000 1.0000000
|
||||
S 1
|
||||
1 0.2926000 1.0000000
|
||||
S 1
|
||||
1 0.1254000 1.0000000
|
||||
S 1
|
||||
1 0.0479000 1.0000000
|
||||
P 8
|
||||
1 2548.0000000 0.235702E-03
|
||||
2 603.7000000 0.205158E-02
|
||||
3 195.6000000 0.111543E-01
|
||||
4 74.1500000 0.439816E-01
|
||||
5 30.9400000 0.129994E+00
|
||||
6 13.6900000 0.272959E+00
|
||||
7 6.2290000 0.383690E+00
|
||||
8 2.8780000 0.291870E+00
|
||||
P 8
|
||||
1 2548.0000000 -0.635410E-04
|
||||
2 603.7000000 -0.553259E-03
|
||||
3 195.6000000 -0.302795E-02
|
||||
4 74.1500000 -0.120650E-01
|
||||
5 30.9400000 -0.366348E-01
|
||||
6 13.6900000 -0.790764E-01
|
||||
7 6.2290000 -0.117422E+00
|
||||
8 2.8780000 -0.860943E-01
|
||||
P 1
|
||||
1 1.2820000 1.0000000
|
||||
P 1
|
||||
1 0.5641000 1.0000000
|
||||
P 1
|
||||
1 0.2348000 1.0000000
|
||||
P 1
|
||||
1 0.0931200 1.0000000
|
||||
P 1
|
||||
1 0.0348000 1.0000000
|
||||
D 1
|
||||
1 8.3990000 1.0000000
|
||||
D 1
|
||||
1 2.0300000 1.0000000
|
||||
D 1
|
||||
1 1.0970000 1.0000000
|
||||
D 1
|
||||
1 0.5490000 1.0000000
|
||||
D 1
|
||||
1 0.2210000 1.0000000
|
||||
D 1
|
||||
1 0.0836000 1.0000000
|
||||
F 1
|
||||
1 0.3200000 1.0000000
|
||||
F 1
|
||||
1 0.6560000 1.0000000
|
||||
F 1
|
||||
1 1.3450000 1.0000000
|
||||
F 1
|
||||
1 0.1640000 1.0000000
|
||||
G 1
|
||||
1 0.5560000 1.0000000
|
||||
G 1
|
||||
1 1.3020000 1.0000000
|
||||
G 1
|
||||
1 0.2770000 1.0000000
|
||||
H 1
|
||||
1 1.0530000 1.0000000
|
||||
H 1
|
||||
1 0.6070000 1.0000000
|
||||
|
||||
ARGON
|
||||
S 16
|
||||
1 7401000.0000000 0.175018E-05
|
||||
2 1108000.0000000 0.136147E-04
|
||||
3 252100.0000000 0.716297E-04
|
||||
4 71380.0000000 0.303035E-03
|
||||
5 23260.0000000 0.110610E-02
|
||||
6 8390.0000000 0.360679E-02
|
||||
7 3271.0000000 0.107134E-01
|
||||
8 1357.0000000 0.291074E-01
|
||||
9 592.0000000 0.716617E-01
|
||||
10 269.1000000 0.154144E+00
|
||||
11 126.5000000 0.270423E+00
|
||||
12 61.0300000 0.334862E+00
|
||||
13 29.8600000 0.224347E+00
|
||||
14 14.1700000 0.500081E-01
|
||||
15 7.0220000 0.149726E-03
|
||||
16 3.5110000 0.210369E-02
|
||||
S 16
|
||||
1 7401000.0000000 -0.520448E-06
|
||||
2 1108000.0000000 -0.404909E-05
|
||||
3 252100.0000000 -0.213023E-04
|
||||
4 71380.0000000 -0.901686E-04
|
||||
5 23260.0000000 -0.329374E-03
|
||||
6 8390.0000000 -0.107715E-02
|
||||
7 3271.0000000 -0.321892E-02
|
||||
8 1357.0000000 -0.887845E-02
|
||||
9 592.0000000 -0.225545E-01
|
||||
10 269.1000000 -0.518453E-01
|
||||
11 126.5000000 -0.103722E+00
|
||||
12 61.0300000 -0.166595E+00
|
||||
13 29.8600000 -0.160165E+00
|
||||
14 14.1700000 0.623654E-01
|
||||
15 7.0220000 0.465534E+00
|
||||
16 3.5110000 0.581564E+00
|
||||
S 16
|
||||
1 7401000.0000000 0.230379E-08
|
||||
2 1108000.0000000 0.174221E-07
|
||||
3 252100.0000000 0.955300E-07
|
||||
4 71380.0000000 0.383619E-06
|
||||
5 23260.0000000 0.150535E-05
|
||||
6 8390.0000000 0.458632E-05
|
||||
7 3271.0000000 0.155002E-04
|
||||
8 1357.0000000 0.406695E-04
|
||||
9 592.0000000 0.131337E-03
|
||||
10 269.1000000 0.332685E-03
|
||||
11 126.5000000 0.106670E-02
|
||||
12 61.0300000 0.257210E-02
|
||||
13 29.8600000 0.483584E-02
|
||||
14 14.1700000 -0.385728E-02
|
||||
15 7.0220000 -0.476125E-01
|
||||
16 3.5110000 -0.182957E+00
|
||||
S 1
|
||||
1 1.7580000 1.0000000
|
||||
S 1
|
||||
1 0.7841000 1.0000000
|
||||
S 1
|
||||
1 0.3480000 1.0000000
|
||||
S 1
|
||||
1 0.1491000 1.0000000
|
||||
S 1
|
||||
1 0.0538000 1.0000000
|
||||
P 8
|
||||
1 2927.0000000 0.188338E-03
|
||||
2 693.5000000 0.164288E-02
|
||||
3 224.7000000 0.894893E-02
|
||||
4 85.1700000 0.355111E-01
|
||||
5 35.5300000 0.105147E+00
|
||||
6 15.7300000 0.221552E+00
|
||||
7 7.1650000 0.308412E+00
|
||||
8 3.3220000 0.232203E+00
|
||||
P 8
|
||||
1 2927.0000000 -0.150207E-03
|
||||
2 693.5000000 -0.130928E-02
|
||||
3 224.7000000 -0.716501E-02
|
||||
4 85.1700000 -0.285723E-01
|
||||
5 35.5300000 -0.860158E-01
|
||||
6 15.7300000 -0.183996E+00
|
||||
7 7.1650000 -0.265844E+00
|
||||
8 3.3220000 -0.188741E+00
|
||||
P 1
|
||||
1 1.4780000 1.0000000
|
||||
P 1
|
||||
1 0.6552000 1.0000000
|
||||
P 1
|
||||
1 0.2751000 1.0000000
|
||||
P 1
|
||||
1 0.1097000 1.0000000
|
||||
P 1
|
||||
1 0.0402000 1.0000000
|
||||
D 1
|
||||
1 10.5180000 1.0000000
|
||||
D 1
|
||||
1 2.5160000 1.0000000
|
||||
D 1
|
||||
1 1.3320000 1.0000000
|
||||
D 1
|
||||
1 0.6730000 1.0000000
|
||||
D 1
|
||||
1 0.2700000 1.0000000
|
||||
D 1
|
||||
1 0.0978000 1.0000000
|
||||
F 1
|
||||
1 0.4080000 1.0000000
|
||||
F 1
|
||||
1 0.8250000 1.0000000
|
||||
F 1
|
||||
1 1.6680000 1.0000000
|
||||
F 1
|
||||
1 0.2090000 1.0000000
|
||||
G 1
|
||||
1 0.6650000 1.0000000
|
||||
G 1
|
||||
1 1.5620000 1.0000000
|
||||
G 1
|
||||
1 0.3340000 1.0000000
|
||||
H 1
|
||||
1 1.2640000 1.0000000
|
||||
H 1
|
||||
1 0.7420000 1.0000000
|
||||
|
||||
|
@ -1,835 +0,0 @@
|
||||
ALUMINUM
|
||||
S 16
|
||||
1 3652000.0000000 0.0000019
|
||||
2 546800.0000000 0.0000145
|
||||
3 124500.0000000 0.0000762
|
||||
4 35440.0000000 0.0003158
|
||||
5 11840.0000000 0.0010974
|
||||
6 4434.0000000 0.0033697
|
||||
7 1812.0000000 0.0093222
|
||||
8 791.5000000 0.0237992
|
||||
9 361.0000000 0.0568191
|
||||
10 169.5000000 0.1224680
|
||||
11 81.6800000 0.2238970
|
||||
12 40.2800000 0.3134460
|
||||
13 20.2500000 0.2749750
|
||||
14 10.2300000 0.1105640
|
||||
15 4.8020000 0.0119215
|
||||
16 2.3390000 0.0006528
|
||||
S 16
|
||||
1 3652000.0000000 -0.0000005
|
||||
2 546800.0000000 -0.0000038
|
||||
3 124500.0000000 -0.0000198
|
||||
4 35440.0000000 -0.0000821
|
||||
5 11840.0000000 -0.0002858
|
||||
6 4434.0000000 -0.0008785
|
||||
7 1812.0000000 -0.0024482
|
||||
8 791.5000000 -0.0063100
|
||||
9 361.0000000 -0.0154854
|
||||
10 169.5000000 -0.0349589
|
||||
11 81.6800000 -0.0707729
|
||||
12 40.2800000 -0.1194230
|
||||
13 20.2500000 -0.1488420
|
||||
14 10.2300000 -0.0590465
|
||||
15 4.8020000 0.2166930
|
||||
16 2.3390000 0.4765570
|
||||
S 16
|
||||
1 3652000.0000000 0.0000001
|
||||
2 546800.0000000 0.0000009
|
||||
3 124500.0000000 0.0000046
|
||||
4 35440.0000000 0.0000190
|
||||
5 11840.0000000 0.0000659
|
||||
6 4434.0000000 0.0002031
|
||||
7 1812.0000000 0.0005647
|
||||
8 791.5000000 0.0014620
|
||||
9 361.0000000 0.0035794
|
||||
10 169.5000000 0.0081516
|
||||
11 81.6800000 0.0165276
|
||||
12 40.2800000 0.0285467
|
||||
13 20.2500000 0.0361484
|
||||
14 10.2300000 0.0153804
|
||||
15 4.8020000 -0.0612141
|
||||
16 2.3390000 -0.1512630
|
||||
S 1
|
||||
1 1.1630000 1.0000000
|
||||
S 1
|
||||
1 0.5882000 1.0000000
|
||||
S 1
|
||||
1 0.2311000 1.0000000
|
||||
S 1
|
||||
1 0.1027000 1.0000000
|
||||
S 1
|
||||
1 0.0452100 1.0000000
|
||||
S 1
|
||||
1 0.0173700 1.0000000
|
||||
P 9
|
||||
1 2884.0000000 0.0000638
|
||||
2 683.2000000 0.0005631
|
||||
3 222.0000000 0.0031691
|
||||
4 84.8200000 0.0132401
|
||||
5 35.8100000 0.0433403
|
||||
6 16.2200000 0.1119500
|
||||
7 7.7020000 0.2177960
|
||||
8 3.7410000 0.3116750
|
||||
9 1.8310000 0.3167220
|
||||
P 9
|
||||
1 2884.0000000 -0.0000080
|
||||
2 683.2000000 -0.0000651
|
||||
3 222.0000000 -0.0003999
|
||||
4 84.8200000 -0.0015369
|
||||
5 35.8100000 -0.0055644
|
||||
6 16.2200000 -0.0131106
|
||||
7 7.7020000 -0.0297200
|
||||
8 3.7410000 -0.0347195
|
||||
9 1.8310000 -0.0551621
|
||||
P 1
|
||||
1 0.8878000 1.0000000
|
||||
P 1
|
||||
1 0.3989000 1.0000000
|
||||
P 1
|
||||
1 0.1718000 1.0000000
|
||||
P 1
|
||||
1 0.0729800 1.0000000
|
||||
P 1
|
||||
1 0.0306900 1.0000000
|
||||
P 1
|
||||
1 0.0102100 1.0000000
|
||||
D 1
|
||||
1 4.2400000 1.0000000
|
||||
D 1
|
||||
1 0.8500000 1.0000000
|
||||
D 1
|
||||
1 0.7490000 1.0000000
|
||||
D 1
|
||||
1 0.3500000 1.0000000
|
||||
D 1
|
||||
1 0.1560000 1.0000000
|
||||
D 1
|
||||
1 0.0661000 1.0000000
|
||||
D 1
|
||||
1 0.0237000 1.0000000
|
||||
F 1
|
||||
1 0.8756000 1.0000000
|
||||
F 1
|
||||
1 0.4472000 1.0000000
|
||||
F 1
|
||||
1 0.2284000 1.0000000
|
||||
F 1
|
||||
1 0.1167000 1.0000000
|
||||
F 1
|
||||
1 0.0462500 1.0000000
|
||||
G 1
|
||||
1 0.6952000 1.0000000
|
||||
G 1
|
||||
1 0.3771000 1.0000000
|
||||
G 1
|
||||
1 0.2046000 1.0000000
|
||||
G 1
|
||||
1 0.0854500 1.0000000
|
||||
H 1
|
||||
1 0.6560000 1.0000000
|
||||
H 1
|
||||
1 0.3300000 1.0000000
|
||||
H 1
|
||||
1 0.1655000 1.0000000
|
||||
I 1
|
||||
1 0.5302000 1.0000000
|
||||
I 1
|
||||
1 0.2990000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 16
|
||||
1 4465000.0000000 0.0000017
|
||||
2 668500.0000000 0.0000136
|
||||
3 152200.0000000 0.0000714
|
||||
4 43300.0000000 0.0002973
|
||||
5 14410.0000000 0.0010383
|
||||
6 5394.0000000 0.0031747
|
||||
7 2212.0000000 0.0087324
|
||||
8 968.1000000 0.0223830
|
||||
9 441.2000000 0.0537273
|
||||
10 207.1000000 0.1166490
|
||||
11 99.8000000 0.2159780
|
||||
12 49.2400000 0.3095660
|
||||
13 24.7400000 0.2839450
|
||||
14 12.4700000 0.1222320
|
||||
15 5.7950000 0.0141952
|
||||
16 2.8300000 0.0003121
|
||||
S 16
|
||||
1 4465000.0000000 -0.0000005
|
||||
2 668500.0000000 -0.0000036
|
||||
3 152200.0000000 -0.0000190
|
||||
4 43300.0000000 -0.0000791
|
||||
5 14410.0000000 -0.0002769
|
||||
6 5394.0000000 -0.0008472
|
||||
7 2212.0000000 -0.0023478
|
||||
8 968.1000000 -0.0060705
|
||||
9 441.2000000 -0.0149711
|
||||
10 207.1000000 -0.0339729
|
||||
11 99.8000000 -0.0694584
|
||||
12 49.2400000 -0.1190010
|
||||
13 24.7400000 -0.1536450
|
||||
14 12.4700000 -0.0704684
|
||||
15 5.7950000 0.2131490
|
||||
16 2.8300000 0.4915960
|
||||
S 16
|
||||
1 4465000.0000000 0.0000001
|
||||
2 668500.0000000 0.0000009
|
||||
3 152200.0000000 0.0000049
|
||||
4 43300.0000000 0.0000203
|
||||
5 14410.0000000 0.0000709
|
||||
6 5394.0000000 0.0002172
|
||||
7 2212.0000000 0.0006013
|
||||
8 968.1000000 0.0015591
|
||||
9 441.2000000 0.0038443
|
||||
10 207.1000000 0.0087797
|
||||
11 99.8000000 0.0180388
|
||||
12 49.2400000 0.0315224
|
||||
13 24.7400000 0.0416905
|
||||
14 12.4700000 0.0200973
|
||||
15 5.7950000 -0.0667484
|
||||
16 2.8300000 -0.1819060
|
||||
S 1
|
||||
1 1.4070000 1.0000000
|
||||
S 1
|
||||
1 0.6995000 1.0000000
|
||||
S 1
|
||||
1 0.3083000 1.0000000
|
||||
S 1
|
||||
1 0.1385000 1.0000000
|
||||
S 1
|
||||
1 0.0614500 1.0000000
|
||||
S 1
|
||||
1 0.0253900 1.0000000
|
||||
P 9
|
||||
1 3572.0000000 0.0000599
|
||||
2 846.0000000 0.0005296
|
||||
3 274.8000000 0.0029958
|
||||
4 105.0000000 0.0126335
|
||||
5 44.3500000 0.0419044
|
||||
6 20.0800000 0.1102590
|
||||
7 9.5300000 0.2188310
|
||||
8 4.6340000 0.3178280
|
||||
9 2.2800000 0.3194250
|
||||
P 9
|
||||
1 3572.0000000 -0.0000128
|
||||
2 846.0000000 -0.0001126
|
||||
3 274.8000000 -0.0006402
|
||||
4 105.0000000 -0.0027029
|
||||
5 44.3500000 -0.0090789
|
||||
6 20.0800000 -0.0242348
|
||||
7 9.5300000 -0.0493460
|
||||
8 4.6340000 -0.0725859
|
||||
9 2.2800000 -0.0804258
|
||||
P 1
|
||||
1 1.1160000 1.0000000
|
||||
P 1
|
||||
1 0.4991000 1.0000000
|
||||
P 1
|
||||
1 0.2254000 1.0000000
|
||||
P 1
|
||||
1 0.1001000 1.0000000
|
||||
P 1
|
||||
1 0.0433200 1.0000000
|
||||
P 1
|
||||
1 0.0169400 1.0000000
|
||||
D 1
|
||||
1 6.8250000 1.0000000
|
||||
D 1
|
||||
1 1.7630000 1.0000000
|
||||
D 1
|
||||
1 0.8350000 1.0000000
|
||||
D 1
|
||||
1 0.5070000 1.0000000
|
||||
D 1
|
||||
1 0.2320000 1.0000000
|
||||
D 1
|
||||
1 0.0977000 1.0000000
|
||||
D 1
|
||||
1 0.0370000 1.0000000
|
||||
F 1
|
||||
1 1.3510000 1.0000000
|
||||
F 1
|
||||
1 0.6600000 1.0000000
|
||||
F 1
|
||||
1 0.3225000 1.0000000
|
||||
F 1
|
||||
1 0.1575000 1.0000000
|
||||
F 1
|
||||
1 0.0688400 1.0000000
|
||||
G 1
|
||||
1 0.8528000 1.0000000
|
||||
G 1
|
||||
1 0.4631000 1.0000000
|
||||
G 1
|
||||
1 0.2515000 1.0000000
|
||||
G 1
|
||||
1 0.1164000 1.0000000
|
||||
H 1
|
||||
1 0.8557000 1.0000000
|
||||
H 1
|
||||
1 0.4231000 1.0000000
|
||||
H 1
|
||||
1 0.2351000 1.0000000
|
||||
I 1
|
||||
1 0.6946000 1.0000000
|
||||
I 1
|
||||
1 0.4271000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 16
|
||||
1 5384000.0000000 0.0000016
|
||||
2 806200.0000000 0.0000128
|
||||
3 183600.0000000 0.0000672
|
||||
4 52250.0000000 0.0002797
|
||||
5 17390.0000000 0.0009767
|
||||
6 6523.0000000 0.0029684
|
||||
7 2687.0000000 0.0081240
|
||||
8 1178.0000000 0.0209200
|
||||
9 536.2000000 0.0505590
|
||||
10 251.5000000 0.1104790
|
||||
11 121.3000000 0.2069570
|
||||
12 59.8800000 0.3047370
|
||||
13 30.0500000 0.2929520
|
||||
14 15.1200000 0.1355610
|
||||
15 7.0100000 0.0173208
|
||||
16 3.4410000 -0.0000352
|
||||
S 16
|
||||
1 5384000.0000000 -0.0000004
|
||||
2 806200.0000000 -0.0000035
|
||||
3 183600.0000000 -0.0000183
|
||||
4 52250.0000000 -0.0000759
|
||||
5 17390.0000000 -0.0002657
|
||||
6 6523.0000000 -0.0008080
|
||||
7 2687.0000000 -0.0022273
|
||||
8 1178.0000000 -0.0057833
|
||||
9 536.2000000 -0.0143438
|
||||
10 251.5000000 -0.0327061
|
||||
11 121.3000000 -0.0673716
|
||||
12 59.8800000 -0.1176470
|
||||
13 30.0500000 -0.1572800
|
||||
14 15.1200000 -0.0838544
|
||||
15 7.0100000 0.1997180
|
||||
16 3.4410000 0.4986050
|
||||
S 16
|
||||
1 5384000.0000000 0.0000001
|
||||
2 806200.0000000 0.0000010
|
||||
3 183600.0000000 0.0000050
|
||||
4 52250.0000000 0.0000209
|
||||
5 17390.0000000 0.0000730
|
||||
6 6523.0000000 0.0002221
|
||||
7 2687.0000000 0.0006122
|
||||
8 1178.0000000 0.0015918
|
||||
9 536.2000000 0.0039534
|
||||
10 251.5000000 0.0090572
|
||||
11 121.3000000 0.0187909
|
||||
12 59.8800000 0.0333831
|
||||
13 30.0500000 0.0459484
|
||||
14 15.1200000 0.0255240
|
||||
15 7.0100000 -0.0669496
|
||||
16 3.4410000 -0.2036450
|
||||
S 1
|
||||
1 1.7120000 1.0000000
|
||||
S 1
|
||||
1 0.8337000 1.0000000
|
||||
S 1
|
||||
1 0.3912000 1.0000000
|
||||
S 1
|
||||
1 0.1777000 1.0000000
|
||||
S 1
|
||||
1 0.0793900 1.0000000
|
||||
S 1
|
||||
1 0.0322800 1.0000000
|
||||
P 9
|
||||
1 4552.0000000 0.0000520
|
||||
2 1078.0000000 0.0004604
|
||||
3 350.1000000 0.0026208
|
||||
4 133.8000000 0.0111873
|
||||
5 56.5200000 0.0378229
|
||||
6 25.5800000 0.1021160
|
||||
7 12.1400000 0.2103140
|
||||
8 5.9020000 0.3173830
|
||||
9 2.9100000 0.3271650
|
||||
P 9
|
||||
1 4552.0000000 -0.0000124
|
||||
2 1078.0000000 -0.0001094
|
||||
3 350.1000000 -0.0006256
|
||||
4 133.8000000 -0.0026734
|
||||
5 56.5200000 -0.0091552
|
||||
6 25.5800000 -0.0250993
|
||||
7 12.1400000 -0.0531810
|
||||
8 5.9020000 -0.0815888
|
||||
9 2.9100000 -0.0919725
|
||||
P 1
|
||||
1 1.4350000 1.0000000
|
||||
P 1
|
||||
1 0.6570000 1.0000000
|
||||
P 1
|
||||
1 0.3005000 1.0000000
|
||||
P 1
|
||||
1 0.1340000 1.0000000
|
||||
P 1
|
||||
1 0.0578300 1.0000000
|
||||
P 1
|
||||
1 0.0219700 1.0000000
|
||||
D 1
|
||||
1 9.4730000 1.0000000
|
||||
D 1
|
||||
1 2.4820000 1.0000000
|
||||
D 1
|
||||
1 1.0880000 1.0000000
|
||||
D 1
|
||||
1 0.6920000 1.0000000
|
||||
D 1
|
||||
1 0.3190000 1.0000000
|
||||
D 1
|
||||
1 0.1340000 1.0000000
|
||||
D 1
|
||||
1 0.0507000 1.0000000
|
||||
F 1
|
||||
1 1.8160000 1.0000000
|
||||
F 1
|
||||
1 0.8806000 1.0000000
|
||||
F 1
|
||||
1 0.4270000 1.0000000
|
||||
F 1
|
||||
1 0.2070000 1.0000000
|
||||
F 1
|
||||
1 0.0871000 1.0000000
|
||||
G 1
|
||||
1 1.0616000 1.0000000
|
||||
G 1
|
||||
1 0.5791000 1.0000000
|
||||
G 1
|
||||
1 0.3159000 1.0000000
|
||||
G 1
|
||||
1 0.1470000 1.0000000
|
||||
H 1
|
||||
1 1.0850000 1.0000000
|
||||
H 1
|
||||
1 0.5277000 1.0000000
|
||||
H 1
|
||||
1 0.2874000 1.0000000
|
||||
I 1
|
||||
1 0.8890000 1.0000000
|
||||
I 1
|
||||
1 0.5151000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 16
|
||||
1 6297000.0000000 0.0000016
|
||||
2 943100.0000000 0.0000124
|
||||
3 214900.0000000 0.0000649
|
||||
4 61250.0000000 0.0002693
|
||||
5 20450.0000000 0.0009347
|
||||
6 7719.0000000 0.0028083
|
||||
7 3198.0000000 0.0076740
|
||||
8 1402.0000000 0.0198898
|
||||
9 637.2000000 0.0482589
|
||||
10 298.9000000 0.1057570
|
||||
11 144.3000000 0.2002230
|
||||
12 71.2100000 0.3007280
|
||||
13 35.7300000 0.2986880
|
||||
14 17.9700000 0.1463470
|
||||
15 8.3410000 0.0201159
|
||||
16 4.1120000 -0.0002488
|
||||
S 16
|
||||
1 6297000.0000000 -0.0000004
|
||||
2 943100.0000000 -0.0000034
|
||||
3 214900.0000000 -0.0000179
|
||||
4 61250.0000000 -0.0000744
|
||||
5 20450.0000000 -0.0002587
|
||||
6 7719.0000000 -0.0007777
|
||||
7 3198.0000000 -0.0021396
|
||||
8 1402.0000000 -0.0055906
|
||||
9 637.2000000 -0.0139076
|
||||
10 298.9000000 -0.0317689
|
||||
11 144.3000000 -0.0659302
|
||||
12 71.2100000 -0.1168320
|
||||
13 35.7300000 -0.1597870
|
||||
14 17.9700000 -0.0945322
|
||||
15 8.3410000 0.1878280
|
||||
16 4.1120000 0.5046830
|
||||
S 16
|
||||
1 6297000.0000000 0.0000001
|
||||
2 943100.0000000 0.0000010
|
||||
3 214900.0000000 0.0000052
|
||||
4 61250.0000000 0.0000216
|
||||
5 20450.0000000 0.0000751
|
||||
6 7719.0000000 0.0002258
|
||||
7 3198.0000000 0.0006217
|
||||
8 1402.0000000 0.0016251
|
||||
9 637.2000000 0.0040535
|
||||
10 298.9000000 0.0092902
|
||||
11 144.3000000 0.0194561
|
||||
12 71.2100000 0.0350040
|
||||
13 35.7300000 0.0494897
|
||||
14 17.9700000 0.0303443
|
||||
15 8.3410000 -0.0663661
|
||||
16 4.1120000 -0.2231540
|
||||
S 1
|
||||
1 2.0450000 1.0000000
|
||||
S 1
|
||||
1 0.9770000 1.0000000
|
||||
S 1
|
||||
1 0.4766000 1.0000000
|
||||
S 1
|
||||
1 0.2185000 1.0000000
|
||||
S 1
|
||||
1 0.0975900 1.0000000
|
||||
S 1
|
||||
1 0.0389300 1.0000000
|
||||
P 9
|
||||
1 5266.0000000 0.0000523
|
||||
2 1247.0000000 0.0004635
|
||||
3 405.0000000 0.0026410
|
||||
4 154.8000000 0.0113169
|
||||
5 65.3800000 0.0384704
|
||||
6 29.5900000 0.1043390
|
||||
7 14.0400000 0.2156840
|
||||
8 6.8240000 0.3252600
|
||||
9 3.3690000 0.3261780
|
||||
P 9
|
||||
1 5266.0000000 -0.0000133
|
||||
2 1247.0000000 -0.0001179
|
||||
3 405.0000000 -0.0006759
|
||||
4 154.8000000 -0.0028973
|
||||
5 65.3800000 -0.0099980
|
||||
6 29.5900000 -0.0275416
|
||||
7 14.0400000 -0.0587943
|
||||
8 6.8240000 -0.0903761
|
||||
9 3.3690000 -0.0999891
|
||||
P 1
|
||||
1 1.6660000 1.0000000
|
||||
P 1
|
||||
1 0.7681000 1.0000000
|
||||
P 1
|
||||
1 0.3504000 1.0000000
|
||||
P 1
|
||||
1 0.1556000 1.0000000
|
||||
P 1
|
||||
1 0.0668100 1.0000000
|
||||
P 1
|
||||
1 0.0264800 1.0000000
|
||||
D 1
|
||||
1 11.5330000 1.0000000
|
||||
D 1
|
||||
1 2.9880000 1.0000000
|
||||
D 1
|
||||
1 1.2590000 1.0000000
|
||||
D 1
|
||||
1 0.8040000 1.0000000
|
||||
D 1
|
||||
1 0.3800000 1.0000000
|
||||
D 1
|
||||
1 0.1600000 1.0000000
|
||||
D 1
|
||||
1 0.0609000 1.0000000
|
||||
F 1
|
||||
1 2.2120000 1.0000000
|
||||
F 1
|
||||
1 1.0630000 1.0000000
|
||||
F 1
|
||||
1 0.5100000 1.0000000
|
||||
F 1
|
||||
1 0.2450000 1.0000000
|
||||
F 1
|
||||
1 0.1100000 1.0000000
|
||||
G 1
|
||||
1 1.3473000 1.0000000
|
||||
G 1
|
||||
1 0.7009000 1.0000000
|
||||
G 1
|
||||
1 0.3647000 1.0000000
|
||||
G 1
|
||||
1 0.1799000 1.0000000
|
||||
H 1
|
||||
1 1.2861000 1.0000000
|
||||
H 1
|
||||
1 0.6115000 1.0000000
|
||||
H 1
|
||||
1 0.3465000 1.0000000
|
||||
I 1
|
||||
1 1.0409000 1.0000000
|
||||
I 1
|
||||
1 0.6222000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 16
|
||||
1 7733000.0000000 0.14347400E-05
|
||||
2 1158000.0000000 0.11148600E-04
|
||||
3 263700.0000000 0.58586500E-04
|
||||
4 75010.0000000 0.24451800E-03
|
||||
5 24890.0000000 0.85828700E-03
|
||||
6 9318.0000000 0.26101900E-02
|
||||
7 3840.0000000 0.71378400E-02
|
||||
8 1684.0000000 0.18456400E-01
|
||||
9 766.3000000 0.44894400E-01
|
||||
10 359.5000000 0.99382200E-01
|
||||
11 173.4000000 0.19078200
|
||||
12 85.6100000 0.29356500
|
||||
13 42.9300000 0.30647700
|
||||
14 21.5500000 0.16220900
|
||||
15 10.0500000 0.24938300E-01
|
||||
16 4.9780000 -0.51314200E-03
|
||||
S 16
|
||||
1 7733000.0000000 -0.40222700E-06
|
||||
2 1158000.0000000 -0.31244800E-05
|
||||
3 263700.0000000 -0.16429000E-04
|
||||
4 75010.0000000 -0.68542100E-04
|
||||
5 24890.0000000 -0.24100100E-03
|
||||
6 9318.0000000 -0.73353800E-03
|
||||
7 3840.0000000 -0.20183000E-02
|
||||
8 1684.0000000 -0.52610700E-02
|
||||
9 766.3000000 -0.13098600E-01
|
||||
10 359.5000000 -0.30179400E-01
|
||||
11 173.4000000 -0.63188800E-01
|
||||
12 85.6100000 -0.11385900
|
||||
13 42.9300000 -0.16125100
|
||||
14 21.5500000 -0.10923400
|
||||
15 10.0500000 0.16299900
|
||||
16 4.9780000 0.50141300
|
||||
S 16
|
||||
1 7733000.0000000 0.12169600E-06
|
||||
2 1158000.0000000 0.94514100E-06
|
||||
3 263700.0000000 0.49711900E-05
|
||||
4 75010.0000000 0.20732300E-04
|
||||
5 24890.0000000 0.72940200E-04
|
||||
6 9318.0000000 0.22189900E-03
|
||||
7 3840.0000000 0.61135500E-03
|
||||
8 1684.0000000 0.15933700E-02
|
||||
9 766.3000000 0.39800100E-02
|
||||
10 359.5000000 0.91937500E-02
|
||||
11 173.4000000 0.19439900E-01
|
||||
12 85.6100000 0.35518700E-01
|
||||
13 42.9300000 0.52067400E-01
|
||||
14 21.5500000 0.36564400E-01
|
||||
15 10.0500000 -0.59750000E-01
|
||||
16 4.9780000 -0.23164100
|
||||
S 1
|
||||
1 2.4780000 1.0000000
|
||||
S 1
|
||||
1 1.1800000 1.0000000
|
||||
S 1
|
||||
1 0.5828000 1.0000000
|
||||
S 1
|
||||
1 0.2668000 1.0000000
|
||||
S 1
|
||||
1 0.1183000 1.0000000
|
||||
S 1
|
||||
1 0.0462500 1.0000000
|
||||
P 9
|
||||
1 6091.0000000 0.51619400E-04
|
||||
2 1442.0000000 0.45846800E-03
|
||||
3 468.3000000 0.26150900E-02
|
||||
4 179.0000000 0.11255400E-01
|
||||
5 75.6100000 0.38457700E-01
|
||||
6 34.2200000 0.10508100E+00
|
||||
7 16.2300000 0.21860300E+00
|
||||
8 7.8900000 0.33087400E+00
|
||||
9 3.8980000 0.32587900E+00
|
||||
P 9
|
||||
1 6091.0000000 -0.13925900E-04
|
||||
2 1442.0000000 -0.12332400E-03
|
||||
3 468.3000000 -0.70755100E-03
|
||||
4 179.0000000 -0.30493900E-02
|
||||
5 75.6100000 -0.10575200E-01
|
||||
6 34.2200000 -0.29409400E-01
|
||||
7 16.2300000 -0.63229600E-01
|
||||
8 7.8900000 -0.98187000E-01
|
||||
9 3.8980000 -0.10587000E+00
|
||||
P 1
|
||||
1 1.9330000 1.0000000
|
||||
P 1
|
||||
1 0.9057000 1.0000000
|
||||
P 1
|
||||
1 0.4140000 1.0000000
|
||||
P 1
|
||||
1 0.1836000 1.0000000
|
||||
P 1
|
||||
1 0.0785900 1.0000000
|
||||
P 1
|
||||
1 0.0316300 1.0000000
|
||||
D 1
|
||||
1 14.7720000 1.0000000
|
||||
D 1
|
||||
1 3.8200000 1.0000000
|
||||
D 1
|
||||
1 1.5830000 1.0000000
|
||||
D 1
|
||||
1 1.0360000 1.0000000
|
||||
D 1
|
||||
1 0.4880000 1.0000000
|
||||
D 1
|
||||
1 0.2030000 1.0000000
|
||||
D 1
|
||||
1 0.0775000 1.0000000
|
||||
F 1
|
||||
1 2.5327000 1.0000000
|
||||
F 1
|
||||
1 1.2406000 1.0000000
|
||||
F 1
|
||||
1 0.6077000 1.0000000
|
||||
F 1
|
||||
1 0.2977000 1.0000000
|
||||
F 1
|
||||
1 0.1465000 1.0000000
|
||||
G 1
|
||||
1 1.5388000 1.0000000
|
||||
G 1
|
||||
1 0.8050000 1.0000000
|
||||
G 1
|
||||
1 0.4212000 1.0000000
|
||||
G 1
|
||||
1 0.2177000 1.0000000
|
||||
H 1
|
||||
1 1.5613000 1.0000000
|
||||
H 1
|
||||
1 0.7397000 1.0000000
|
||||
H 1
|
||||
1 0.4365000 1.0000000
|
||||
I 1
|
||||
1 1.2572000 1.0000000
|
||||
I 1
|
||||
1 0.8074000 1.0000000
|
||||
|
||||
ARGON
|
||||
S 16
|
||||
1 9149000.0000000 0.0000013
|
||||
2 1370000.0000000 0.0000104
|
||||
3 311900.0000000 0.0000549
|
||||
4 88650.0000000 0.0002296
|
||||
5 29330.0000000 0.0008103
|
||||
6 10930.0000000 0.0024853
|
||||
7 4480.0000000 0.0068369
|
||||
8 1962.0000000 0.0176199
|
||||
9 894.1000000 0.0428752
|
||||
10 419.6000000 0.0954853
|
||||
11 202.3000000 0.1850640
|
||||
12 99.8400000 0.2890420
|
||||
13 50.0700000 0.3101660
|
||||
14 25.1400000 0.1721830
|
||||
15 11.8100000 0.0285227
|
||||
16 5.8820000 -0.0005757
|
||||
S 16
|
||||
1 9149000.0000000 -0.0000004
|
||||
2 1370000.0000000 -0.0000030
|
||||
3 311900.0000000 -0.0000156
|
||||
4 88650.0000000 -0.0000652
|
||||
5 29330.0000000 -0.0002304
|
||||
6 10930.0000000 -0.0007075
|
||||
7 4480.0000000 -0.0019573
|
||||
8 1962.0000000 -0.0050856
|
||||
9 894.1000000 -0.0126528
|
||||
10 419.6000000 -0.0293065
|
||||
11 202.3000000 -0.0617712
|
||||
12 99.8400000 -0.1125410
|
||||
13 50.0700000 -0.1622930
|
||||
14 25.1400000 -0.1184120
|
||||
15 11.8100000 0.1461480
|
||||
16 5.8820000 0.4977520
|
||||
S 16
|
||||
1 9149000.0000000 0.0000001
|
||||
2 1370000.0000000 0.0000009
|
||||
3 311900.0000000 0.0000049
|
||||
4 88650.0000000 0.0000204
|
||||
5 29330.0000000 0.0000720
|
||||
6 10930.0000000 0.0002210
|
||||
7 4480.0000000 0.0006125
|
||||
8 1962.0000000 0.0015908
|
||||
9 894.1000000 0.0039722
|
||||
10 419.6000000 0.0092204
|
||||
11 202.3000000 0.0196367
|
||||
12 99.8400000 0.0362570
|
||||
13 50.0700000 0.0541725
|
||||
14 25.1400000 0.0409996
|
||||
15 11.8100000 -0.0551744
|
||||
16 5.8820000 -0.2387540
|
||||
S 1
|
||||
1 2.9390000 1.0000000
|
||||
S 1
|
||||
1 1.4050000 1.0000000
|
||||
S 1
|
||||
1 0.6963000 1.0000000
|
||||
S 1
|
||||
1 0.3188000 1.0000000
|
||||
S 1
|
||||
1 0.1410000 1.0000000
|
||||
S 1
|
||||
1 0.0535700 1.0000000
|
||||
P 9
|
||||
1 7050.0000000 0.0000502
|
||||
2 1669.0000000 0.0004454
|
||||
3 542.1000000 0.0025480
|
||||
4 207.1000000 0.0110155
|
||||
5 87.5200000 0.0378490
|
||||
6 39.6100000 0.1043550
|
||||
7 18.7800000 0.2193350
|
||||
8 9.1300000 0.3346150
|
||||
9 4.5160000 0.3267710
|
||||
P 9
|
||||
1 7050.0000000 -0.0000140
|
||||
2 1669.0000000 -0.0001243
|
||||
3 542.1000000 -0.0007147
|
||||
4 207.1000000 -0.0030968
|
||||
5 87.5200000 -0.0107961
|
||||
6 39.6100000 -0.0303536
|
||||
7 18.7800000 -0.0659785
|
||||
8 9.1300000 -0.1038770
|
||||
9 4.5160000 -0.1099560
|
||||
P 1
|
||||
1 2.2450000 1.0000000
|
||||
P 1
|
||||
1 1.0650000 1.0000000
|
||||
P 1
|
||||
1 0.4885000 1.0000000
|
||||
P 1
|
||||
1 0.2166000 1.0000000
|
||||
P 1
|
||||
1 0.0925500 1.0000000
|
||||
P 1
|
||||
1 0.0367800 1.0000000
|
||||
D 1
|
||||
1 17.7430000 1.0000000
|
||||
D 1
|
||||
1 4.5800000 1.0000000
|
||||
D 1
|
||||
1 1.8890000 1.0000000
|
||||
D 1
|
||||
1 1.2520000 1.0000000
|
||||
D 1
|
||||
1 0.5940000 1.0000000
|
||||
D 1
|
||||
1 0.2470000 1.0000000
|
||||
D 1
|
||||
1 0.0898000 1.0000000
|
||||
F 1
|
||||
1 3.0582000 1.0000000
|
||||
F 1
|
||||
1 1.5292000 1.0000000
|
||||
F 1
|
||||
1 0.7647000 1.0000000
|
||||
F 1
|
||||
1 0.3824000 1.0000000
|
||||
F 1
|
||||
1 0.1830000 1.0000000
|
||||
G 1
|
||||
1 1.8450000 1.0000000
|
||||
G 1
|
||||
1 0.9657000 1.0000000
|
||||
G 1
|
||||
1 0.5055000 1.0000000
|
||||
G 1
|
||||
1 0.2555000 1.0000000
|
||||
H 1
|
||||
1 1.8743000 1.0000000
|
||||
H 1
|
||||
1 0.8871000 1.0000000
|
||||
H 1
|
||||
1 0.5265000 1.0000000
|
||||
I 1
|
||||
1 1.5066000 1.0000000
|
||||
I 1
|
||||
1 0.9926000 1.0000000
|
||||
|
||||
|
@ -1,409 +0,0 @@
|
||||
ALUMINUM
|
||||
S 11
|
||||
1 64150.0000000 0.290250E-03
|
||||
2 9617.0000000 0.225064E-02
|
||||
3 2189.0000000 0.116459E-01
|
||||
4 620.5000000 0.467377E-01
|
||||
5 202.7000000 0.146299E+00
|
||||
6 73.1500000 0.330283E+00
|
||||
7 28.5500000 0.415861E+00
|
||||
8 11.7700000 0.189253E+00
|
||||
9 3.3000000 0.115889E-01
|
||||
10 1.1730000 -0.128385E-02
|
||||
11 0.1752000 0.425883E-03
|
||||
S 11
|
||||
1 64150.0000000 -0.758048E-04
|
||||
2 9617.0000000 -0.581791E-03
|
||||
3 2189.0000000 -0.308113E-02
|
||||
4 620.5000000 -0.123112E-01
|
||||
5 202.7000000 -0.419781E-01
|
||||
6 73.1500000 -0.103371E+00
|
||||
7 28.5500000 -0.196308E+00
|
||||
8 11.7700000 -0.830002E-01
|
||||
9 3.3000000 0.541040E+00
|
||||
10 1.1730000 0.578796E+00
|
||||
11 0.1752000 0.288147E-01
|
||||
S 11
|
||||
1 64150.0000000 0.175078E-04
|
||||
2 9617.0000000 0.134208E-03
|
||||
3 2189.0000000 0.712442E-03
|
||||
4 620.5000000 0.284330E-02
|
||||
5 202.7000000 0.976842E-02
|
||||
6 73.1500000 0.241850E-01
|
||||
7 28.5500000 0.474993E-01
|
||||
8 11.7700000 0.203621E-01
|
||||
9 3.3000000 -0.158788E+00
|
||||
10 1.1730000 -0.311694E+00
|
||||
11 0.1752000 0.620147E+00
|
||||
S 1
|
||||
1 0.0647300 1.0000000
|
||||
S 1
|
||||
1 0.0231000 1.0000000
|
||||
P 7
|
||||
1 258.8000000 0.406847E-02
|
||||
2 60.8900000 0.306815E-01
|
||||
3 19.1400000 0.129149E+00
|
||||
4 6.8810000 0.320831E+00
|
||||
5 2.5740000 0.453815E+00
|
||||
6 0.9572000 0.275066E+00
|
||||
7 0.2099000 0.190807E-01
|
||||
P 7
|
||||
1 258.8000000 -0.748053E-03
|
||||
2 60.8900000 -0.545796E-02
|
||||
3 19.1400000 -0.245371E-01
|
||||
4 6.8810000 -0.582138E-01
|
||||
5 2.5740000 -0.983756E-01
|
||||
6 0.9572000 -0.260064E-01
|
||||
7 0.2099000 0.464020E+00
|
||||
P 1
|
||||
1 0.0598600 1.0000000
|
||||
P 1
|
||||
1 0.0153000 1.0000000
|
||||
D 1
|
||||
1 1.1950000 1.0000000
|
||||
D 1
|
||||
1 0.1900000 1.0000000
|
||||
D 1
|
||||
1 0.0552000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 11
|
||||
1 78860.0000000 0.270443E-03
|
||||
2 11820.0000000 0.209717E-02
|
||||
3 2692.0000000 0.108506E-01
|
||||
4 763.4000000 0.436754E-01
|
||||
5 249.6000000 0.137653E+00
|
||||
6 90.2800000 0.316644E+00
|
||||
7 35.2900000 0.418581E+00
|
||||
8 14.5100000 0.210212E+00
|
||||
9 4.0530000 0.144952E-01
|
||||
10 1.4820000 -0.203590E-02
|
||||
11 0.2517000 0.624186E-03
|
||||
S 11
|
||||
1 78860.0000000 -0.723177E-04
|
||||
2 11820.0000000 -0.555116E-03
|
||||
3 2692.0000000 -0.293805E-02
|
||||
4 763.4000000 -0.117687E-01
|
||||
5 249.6000000 -0.402907E-01
|
||||
6 90.2800000 -0.100609E+00
|
||||
7 35.2900000 -0.196528E+00
|
||||
8 14.5100000 -0.102382E+00
|
||||
9 4.0530000 0.527190E+00
|
||||
10 1.4820000 0.593251E+00
|
||||
11 0.2517000 0.332652E-01
|
||||
S 11
|
||||
1 78860.0000000 0.185113E-04
|
||||
2 11820.0000000 0.142236E-03
|
||||
3 2692.0000000 0.752185E-03
|
||||
4 763.4000000 0.302279E-02
|
||||
5 249.6000000 0.103677E-01
|
||||
6 90.2800000 0.262563E-01
|
||||
7 35.2900000 0.523989E-01
|
||||
8 14.5100000 0.290959E-01
|
||||
9 4.0530000 -0.178003E+00
|
||||
10 1.4820000 -0.346874E+00
|
||||
11 0.2517000 0.623020E+00
|
||||
S 1
|
||||
1 0.0924300 1.0000000
|
||||
S 1
|
||||
1 0.0332000 1.0000000
|
||||
P 7
|
||||
1 315.9000000 0.392656E-02
|
||||
2 74.4200000 0.298811E-01
|
||||
3 23.4800000 0.127212E+00
|
||||
4 8.4880000 0.320943E+00
|
||||
5 3.2170000 0.455429E+00
|
||||
6 1.2290000 0.268563E+00
|
||||
7 0.2964000 0.188336E-01
|
||||
P 7
|
||||
1 315.9000000 -0.858302E-03
|
||||
2 74.4200000 -0.630328E-02
|
||||
3 23.4800000 -0.288255E-01
|
||||
4 8.4880000 -0.694560E-01
|
||||
5 3.2170000 -0.119493E+00
|
||||
6 1.2290000 -0.199581E-01
|
||||
7 0.2964000 0.510268E+00
|
||||
P 1
|
||||
1 0.0876800 1.0000000
|
||||
P 1
|
||||
1 0.0250000 1.0000000
|
||||
D 1
|
||||
1 1.8030000 1.0000000
|
||||
D 1
|
||||
1 0.2750000 1.0000000
|
||||
D 1
|
||||
1 0.0840000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 11
|
||||
1 94840.0000000 0.255509E-03
|
||||
2 14220.0000000 0.198193E-02
|
||||
3 3236.0000000 0.102760E-01
|
||||
4 917.1000000 0.414823E-01
|
||||
5 299.5000000 0.131984E+00
|
||||
6 108.1000000 0.308662E+00
|
||||
7 42.1800000 0.420647E+00
|
||||
8 17.2800000 0.222878E+00
|
||||
9 4.8580000 0.164035E-01
|
||||
10 1.8180000 -0.254255E-02
|
||||
11 0.3372000 0.748050E-03
|
||||
S 11
|
||||
1 94840.0000000 -0.696939E-04
|
||||
2 14220.0000000 -0.535266E-03
|
||||
3 3236.0000000 -0.283709E-02
|
||||
4 917.1000000 -0.113983E-01
|
||||
5 299.5000000 -0.392929E-01
|
||||
6 108.1000000 -0.996364E-01
|
||||
7 42.1800000 -0.197983E+00
|
||||
8 17.2800000 -0.114860E+00
|
||||
9 4.8580000 0.518595E+00
|
||||
10 1.8180000 0.601847E+00
|
||||
11 0.3372000 0.368612E-01
|
||||
S 11
|
||||
1 94840.0000000 0.191199E-04
|
||||
2 14220.0000000 0.147223E-03
|
||||
3 3236.0000000 0.777912E-03
|
||||
4 917.1000000 0.314546E-02
|
||||
5 299.5000000 0.108200E-01
|
||||
6 108.1000000 0.279957E-01
|
||||
7 42.1800000 0.563978E-01
|
||||
8 17.2800000 0.358190E-01
|
||||
9 4.8580000 -0.193387E+00
|
||||
10 1.8180000 -0.372097E+00
|
||||
11 0.3372000 0.624246E+00
|
||||
S 1
|
||||
1 0.1232000 1.0000000
|
||||
S 1
|
||||
1 0.0417000 1.0000000
|
||||
P 7
|
||||
1 370.5000000 0.395005E-02
|
||||
2 87.3300000 0.302492E-01
|
||||
3 27.5900000 0.129554E+00
|
||||
4 10.0000000 0.327594E+00
|
||||
5 3.8250000 0.456992E+00
|
||||
6 1.4940000 0.253086E+00
|
||||
7 0.3921000 0.168798E-01
|
||||
P 7
|
||||
1 370.5000000 -0.959832E-03
|
||||
2 87.3300000 -0.711177E-02
|
||||
3 27.5900000 -0.327122E-01
|
||||
4 10.0000000 -0.795784E-01
|
||||
5 3.8250000 -0.135016E+00
|
||||
6 1.4940000 -0.910585E-02
|
||||
7 0.3921000 0.537802E+00
|
||||
P 1
|
||||
1 0.1186000 1.0000000
|
||||
P 1
|
||||
1 0.0343000 1.0000000
|
||||
D 1
|
||||
1 2.5060000 1.0000000
|
||||
D 1
|
||||
1 0.3740000 1.0000000
|
||||
D 1
|
||||
1 0.1160000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 11
|
||||
1 110800.0000000 0.247635E-03
|
||||
2 16610.0000000 0.192026E-02
|
||||
3 3781.0000000 0.996192E-02
|
||||
4 1071.0000000 0.402975E-01
|
||||
5 349.8000000 0.128604E+00
|
||||
6 126.3000000 0.303480E+00
|
||||
7 49.2600000 0.421432E+00
|
||||
8 20.1600000 0.230781E+00
|
||||
9 5.7200000 0.178971E-01
|
||||
10 2.1820000 -0.297516E-02
|
||||
11 0.4327000 0.849522E-03
|
||||
S 11
|
||||
1 110800.0000000 -0.687039E-04
|
||||
2 16610.0000000 -0.527681E-03
|
||||
3 3781.0000000 -0.279671E-02
|
||||
4 1071.0000000 -0.112651E-01
|
||||
5 349.8000000 -0.388834E-01
|
||||
6 126.3000000 -0.995025E-01
|
||||
7 49.2600000 -0.199740E+00
|
||||
8 20.1600000 -0.123360E+00
|
||||
9 5.7200000 0.513194E+00
|
||||
10 2.1820000 0.607120E+00
|
||||
11 0.4327000 0.396753E-01
|
||||
S 11
|
||||
1 110800.0000000 0.199077E-04
|
||||
2 16610.0000000 0.153483E-03
|
||||
3 3781.0000000 0.809503E-03
|
||||
4 1071.0000000 0.328974E-02
|
||||
5 349.8000000 0.112967E-01
|
||||
6 126.3000000 0.296385E-01
|
||||
7 49.2600000 0.599851E-01
|
||||
8 20.1600000 0.413248E-01
|
||||
9 5.7200000 -0.207474E+00
|
||||
10 2.1820000 -0.392889E+00
|
||||
11 0.4327000 0.632840E+00
|
||||
S 1
|
||||
1 0.1570000 1.0000000
|
||||
S 1
|
||||
1 0.0507000 1.0000000
|
||||
P 7
|
||||
1 399.7000000 0.447541E-02
|
||||
2 94.1900000 0.341708E-01
|
||||
3 29.7500000 0.144250E+00
|
||||
4 10.7700000 0.353928E+00
|
||||
5 4.1190000 0.459085E+00
|
||||
6 1.6250000 0.206383E+00
|
||||
7 0.4726000 0.102141E-01
|
||||
P 7
|
||||
1 399.7000000 -0.116251E-02
|
||||
2 94.1900000 -0.865664E-02
|
||||
3 29.7500000 -0.390886E-01
|
||||
4 10.7700000 -0.934625E-01
|
||||
5 4.1190000 -0.147994E+00
|
||||
6 1.6250000 0.301904E-01
|
||||
7 0.4726000 0.561573E+00
|
||||
P 1
|
||||
1 0.1407000 1.0000000
|
||||
P 1
|
||||
1 0.0399000 1.0000000
|
||||
D 1
|
||||
1 2.9940000 1.0000000
|
||||
D 1
|
||||
1 0.4810000 1.0000000
|
||||
D 1
|
||||
1 0.1550000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 11
|
||||
1 127900.0000000 0.241153E-03
|
||||
2 19170.0000000 0.187095E-02
|
||||
3 4363.0000000 0.970827E-02
|
||||
4 1236.0000000 0.393153E-01
|
||||
5 403.6000000 0.125932E+00
|
||||
6 145.7000000 0.299341E+00
|
||||
7 56.8100000 0.421886E+00
|
||||
8 23.2300000 0.237201E+00
|
||||
9 6.6440000 0.191531E-01
|
||||
10 2.5750000 -0.334792E-02
|
||||
11 0.5371000 0.929883E-03
|
||||
S 11
|
||||
1 127900.0000000 -0.678922E-04
|
||||
2 19170.0000000 -0.521836E-03
|
||||
3 4363.0000000 -0.276513E-02
|
||||
4 1236.0000000 -0.111537E-01
|
||||
5 403.6000000 -0.385919E-01
|
||||
6 145.7000000 -0.994848E-01
|
||||
7 56.8100000 -0.201392E+00
|
||||
8 23.2300000 -0.130313E+00
|
||||
9 6.6440000 0.509443E+00
|
||||
10 2.5750000 0.610725E+00
|
||||
11 0.5371000 0.421549E-01
|
||||
S 11
|
||||
1 127900.0000000 0.204986E-04
|
||||
2 19170.0000000 0.158298E-03
|
||||
3 4363.0000000 0.833639E-03
|
||||
4 1236.0000000 0.339880E-02
|
||||
5 403.6000000 0.116738E-01
|
||||
6 145.7000000 0.309622E-01
|
||||
7 56.8100000 0.629533E-01
|
||||
8 23.2300000 0.460257E-01
|
||||
9 6.6440000 -0.219312E+00
|
||||
10 2.5750000 -0.408773E+00
|
||||
11 0.5371000 0.638465E+00
|
||||
S 1
|
||||
1 0.1938000 1.0000000
|
||||
S 1
|
||||
1 0.0608000 1.0000000
|
||||
P 7
|
||||
1 417.6000000 0.525982E-02
|
||||
2 98.3300000 0.398332E-01
|
||||
3 31.0400000 0.164655E+00
|
||||
4 11.1900000 0.387322E+00
|
||||
5 4.2490000 0.457072E+00
|
||||
6 1.6240000 0.151636E+00
|
||||
7 0.5322000 0.181615E-02
|
||||
P 7
|
||||
1 417.6000000 -0.143570E-02
|
||||
2 98.3300000 -0.107796E-01
|
||||
3 31.0400000 -0.470075E-01
|
||||
4 11.1900000 -0.111030E+00
|
||||
5 4.2490000 -0.153275E+00
|
||||
6 1.6240000 0.894609E-01
|
||||
7 0.5322000 0.579444E+00
|
||||
P 1
|
||||
1 0.1620000 1.0000000
|
||||
P 1
|
||||
1 0.0466000 1.0000000
|
||||
D 1
|
||||
1 3.6520000 1.0000000
|
||||
D 1
|
||||
1 0.6030000 1.0000000
|
||||
D 1
|
||||
1 0.1980000 1.0000000
|
||||
|
||||
ARGON
|
||||
S 11
|
||||
1 145700.0000000 0.236700E-03
|
||||
2 21840.0000000 0.183523E-02
|
||||
3 4972.0000000 0.952860E-02
|
||||
4 1408.0000000 0.386283E-01
|
||||
5 459.7000000 0.124081E+00
|
||||
6 165.9000000 0.296471E+00
|
||||
7 64.6900000 0.422068E+00
|
||||
8 26.4400000 0.241711E+00
|
||||
9 7.6280000 0.200509E-01
|
||||
10 2.9960000 -0.361000E-02
|
||||
11 0.6504000 0.975607E-03
|
||||
S 11
|
||||
1 145700.0000000 -0.674910E-04
|
||||
2 21840.0000000 -0.518522E-03
|
||||
3 4972.0000000 -0.274825E-02
|
||||
4 1408.0000000 -0.111007E-01
|
||||
5 459.7000000 -0.384820E-01
|
||||
6 165.9000000 -0.997599E-01
|
||||
7 64.6900000 -0.203088E+00
|
||||
8 26.4400000 -0.135608E+00
|
||||
9 7.6280000 0.507195E+00
|
||||
10 2.9960000 0.612898E+00
|
||||
11 0.6504000 0.442968E-01
|
||||
S 11
|
||||
1 145700.0000000 0.210457E-04
|
||||
2 21840.0000000 0.162565E-03
|
||||
3 4972.0000000 0.855463E-03
|
||||
4 1408.0000000 0.349745E-02
|
||||
5 459.7000000 0.120156E-01
|
||||
6 165.9000000 0.321368E-01
|
||||
7 64.6900000 0.655279E-01
|
||||
8 26.4400000 0.499370E-01
|
||||
9 7.6280000 -0.229769E+00
|
||||
10 2.9960000 -0.421006E+00
|
||||
11 0.6504000 0.642331E+00
|
||||
S 1
|
||||
1 0.2337000 1.0000000
|
||||
S 1
|
||||
1 0.0709000 1.0000000
|
||||
P 7
|
||||
1 453.7000000 0.570555E-02
|
||||
2 106.8000000 0.430460E-01
|
||||
3 33.7300000 0.176591E+00
|
||||
4 12.1300000 0.406863E+00
|
||||
5 4.5940000 0.452549E+00
|
||||
6 1.6780000 0.122801E+00
|
||||
7 0.5909000 -0.445996E-02
|
||||
P 7
|
||||
1 453.7000000 -0.160655E-02
|
||||
2 106.8000000 -0.121714E-01
|
||||
3 33.7300000 -0.520789E-01
|
||||
4 12.1300000 -0.123737E+00
|
||||
5 4.5940000 -0.151619E+00
|
||||
6 1.6780000 0.142425E+00
|
||||
7 0.5909000 0.584501E+00
|
||||
P 1
|
||||
1 0.1852000 1.0000000
|
||||
P 1
|
||||
1 0.0533000 1.0000000
|
||||
D 1
|
||||
1 4.3900000 1.0000000
|
||||
D 1
|
||||
1 0.7390000 1.0000000
|
||||
D 1
|
||||
1 0.2380000 1.0000000
|
||||
|
||||
|
@ -1,589 +0,0 @@
|
||||
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
|
||||
12 2.2650000 -0.300574E-02
|
||||
13 0.9664000 0.166673E-02
|
||||
S 13
|
||||
1 419600.0000000 -0.723754E-05
|
||||
2 62830.0000000 -0.561733E-04
|
||||
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
|
||||
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
|
||||
5 1312.0000000 0.105276E-02
|
||||
6 470.5000000 0.333878E-02
|
||||
7 181.8000000 0.939217E-02
|
||||
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
|
||||
13 0.9664000 -0.254115E+00
|
||||
S 1
|
||||
1 0.2447000 1.0000000
|
||||
S 1
|
||||
1 0.1184000 1.0000000
|
||||
S 1
|
||||
1 0.0502100 1.0000000
|
||||
S 1
|
||||
1 0.0183000 1.0000000
|
||||
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
|
||||
6 4.6020000 0.334428E+00
|
||||
7 2.0150000 0.375026E+00
|
||||
8 0.8706000 0.204041E+00
|
||||
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
|
||||
7 2.0150000 -0.789602E-01
|
||||
8 0.8706000 -0.288589E-01
|
||||
P 1
|
||||
1 0.2972000 1.0000000
|
||||
P 1
|
||||
1 0.1100000 1.0000000
|
||||
P 1
|
||||
1 0.0398900 1.0000000
|
||||
P 1
|
||||
1 0.0121000 1.0000000
|
||||
D 1
|
||||
1 1.9700000 1.0000000
|
||||
D 1
|
||||
1 0.4370000 1.0000000
|
||||
D 1
|
||||
1 0.1950000 1.0000000
|
||||
D 1
|
||||
1 0.0800000 1.0000000
|
||||
D 1
|
||||
1 0.0274000 1.0000000
|
||||
F 1
|
||||
1 0.1540000 1.0000000
|
||||
F 1
|
||||
1 0.4010000 1.0000000
|
||||
F 1
|
||||
1 0.0582000 1.0000000
|
||||
G 1
|
||||
1 0.3570000 1.0000000
|
||||
G 1
|
||||
1 0.1530000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 13
|
||||
1 513000.0000000 0.260920E-04
|
||||
2 76820.0000000 0.202905E-03
|
||||
3 17470.0000000 0.106715E-02
|
||||
4 4935.0000000 0.450597E-02
|
||||
5 1602.0000000 0.162359E-01
|
||||
6 574.1000000 0.508913E-01
|
||||
7 221.5000000 0.135155E+00
|
||||
8 90.5400000 0.281292E+00
|
||||
9 38.7400000 0.385336E+00
|
||||
10 16.9500000 0.245651E+00
|
||||
11 6.4520000 0.343145E-01
|
||||
12 2.8740000 -0.334884E-02
|
||||
13 1.2500000 0.187625E-02
|
||||
S 13
|
||||
1 513000.0000000 -0.694880E-05
|
||||
2 76820.0000000 -0.539641E-04
|
||||
3 17470.0000000 -0.284716E-03
|
||||
4 4935.0000000 -0.120203E-02
|
||||
5 1602.0000000 -0.438397E-02
|
||||
6 574.1000000 -0.139776E-01
|
||||
7 221.5000000 -0.393516E-01
|
||||
8 90.5400000 -0.914283E-01
|
||||
9 38.7400000 -0.165609E+00
|
||||
10 16.9500000 -0.152505E+00
|
||||
11 6.4520000 0.168524E+00
|
||||
12 2.8740000 0.569284E+00
|
||||
13 1.2500000 0.398056E+00
|
||||
S 13
|
||||
1 513000.0000000 0.178068E-05
|
||||
2 76820.0000000 0.138148E-04
|
||||
3 17470.0000000 0.730005E-04
|
||||
4 4935.0000000 0.307666E-03
|
||||
5 1602.0000000 0.112563E-02
|
||||
6 574.1000000 0.358435E-02
|
||||
7 221.5000000 0.101728E-01
|
||||
8 90.5400000 0.237520E-01
|
||||
9 38.7400000 0.443483E-01
|
||||
10 16.9500000 0.419041E-01
|
||||
11 6.4520000 -0.502504E-01
|
||||
12 2.8740000 -0.216578E+00
|
||||
13 1.2500000 -0.286448E+00
|
||||
S 1
|
||||
1 0.3599000 1.0000000
|
||||
S 1
|
||||
1 0.1699000 1.0000000
|
||||
S 1
|
||||
1 0.0706600 1.0000000
|
||||
S 1
|
||||
1 0.0275000 1.0000000
|
||||
P 8
|
||||
1 1122.0000000 0.448143E-03
|
||||
2 266.0000000 0.381639E-02
|
||||
3 85.9200000 0.198105E-01
|
||||
4 32.3300000 0.727017E-01
|
||||
5 13.3700000 0.189839E+00
|
||||
6 5.8000000 0.335672E+00
|
||||
7 2.5590000 0.379365E+00
|
||||
8 1.1240000 0.201193E+00
|
||||
P 8
|
||||
1 1122.0000000 -0.964883E-04
|
||||
2 266.0000000 -0.811971E-03
|
||||
3 85.9200000 -0.430087E-02
|
||||
4 32.3300000 -0.157502E-01
|
||||
5 13.3700000 -0.429541E-01
|
||||
6 5.8000000 -0.752574E-01
|
||||
7 2.5590000 -0.971446E-01
|
||||
8 1.1240000 -0.227507E-01
|
||||
P 1
|
||||
1 0.3988000 1.0000000
|
||||
P 1
|
||||
1 0.1533000 1.0000000
|
||||
P 1
|
||||
1 0.0572800 1.0000000
|
||||
P 1
|
||||
1 0.0200000 1.0000000
|
||||
D 1
|
||||
1 2.6450000 1.0000000
|
||||
D 1
|
||||
1 0.6080000 1.0000000
|
||||
D 1
|
||||
1 0.2720000 1.0000000
|
||||
D 1
|
||||
1 0.1130000 1.0000000
|
||||
D 1
|
||||
1 0.0414000 1.0000000
|
||||
F 1
|
||||
1 0.2120000 1.0000000
|
||||
F 1
|
||||
1 0.5410000 1.0000000
|
||||
F 1
|
||||
1 0.0846000 1.0000000
|
||||
G 1
|
||||
1 0.4610000 1.0000000
|
||||
G 1
|
||||
1 0.2120000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 13
|
||||
1 615200.0000000 0.247450E-04
|
||||
2 92120.0000000 0.192465E-03
|
||||
3 20950.0000000 0.101202E-02
|
||||
4 5920.0000000 0.427261E-02
|
||||
5 1922.0000000 0.154161E-01
|
||||
6 688.0000000 0.485976E-01
|
||||
7 265.0000000 0.130060E+00
|
||||
8 108.2000000 0.274514E+00
|
||||
9 46.2200000 0.385402E+00
|
||||
10 20.2300000 0.255934E+00
|
||||
11 7.8590000 0.391237E-01
|
||||
12 3.5470000 -0.368010E-02
|
||||
13 1.5640000 0.208211E-02
|
||||
S 13
|
||||
1 615200.0000000 -0.672205E-05
|
||||
2 92120.0000000 -0.522311E-04
|
||||
3 20950.0000000 -0.275361E-03
|
||||
4 5920.0000000 -0.116307E-02
|
||||
5 1922.0000000 -0.424281E-02
|
||||
6 688.0000000 -0.136114E-01
|
||||
7 265.0000000 -0.385114E-01
|
||||
8 108.2000000 -0.906643E-01
|
||||
9 46.2200000 -0.166584E+00
|
||||
10 20.2300000 -0.161447E+00
|
||||
11 7.8590000 0.146781E+00
|
||||
12 3.5470000 0.566682E+00
|
||||
13 1.5640000 0.416433E+00
|
||||
S 13
|
||||
1 615200.0000000 0.184740E-05
|
||||
2 92120.0000000 0.143380E-04
|
||||
3 20950.0000000 0.757228E-04
|
||||
4 5920.0000000 0.319205E-03
|
||||
5 1922.0000000 0.116851E-02
|
||||
6 688.0000000 0.374267E-02
|
||||
7 265.0000000 0.106817E-01
|
||||
8 108.2000000 0.252657E-01
|
||||
9 46.2200000 0.479283E-01
|
||||
10 20.2300000 0.477096E-01
|
||||
11 7.8590000 -0.466525E-01
|
||||
12 3.5470000 -0.234968E+00
|
||||
13 1.5640000 -0.311337E+00
|
||||
S 1
|
||||
1 0.4888000 1.0000000
|
||||
S 1
|
||||
1 0.2266000 1.0000000
|
||||
S 1
|
||||
1 0.0933100 1.0000000
|
||||
S 1
|
||||
1 0.0354000 1.0000000
|
||||
P 8
|
||||
1 1367.0000000 0.421015E-03
|
||||
2 324.0000000 0.360985E-02
|
||||
3 104.6000000 0.189217E-01
|
||||
4 39.3700000 0.705560E-01
|
||||
5 16.2600000 0.188157E+00
|
||||
6 7.0560000 0.338709E+00
|
||||
7 3.1300000 0.381943E+00
|
||||
8 1.3940000 0.195261E+00
|
||||
P 8
|
||||
1 1367.0000000 -0.100827E-03
|
||||
2 324.0000000 -0.854499E-03
|
||||
3 104.6000000 -0.457116E-02
|
||||
4 39.3700000 -0.170327E-01
|
||||
5 16.2600000 -0.475204E-01
|
||||
6 7.0560000 -0.852786E-01
|
||||
7 3.1300000 -0.109676E+00
|
||||
8 1.3940000 -0.161181E-01
|
||||
P 1
|
||||
1 0.5179000 1.0000000
|
||||
P 1
|
||||
1 0.2032000 1.0000000
|
||||
P 1
|
||||
1 0.0769800 1.0000000
|
||||
P 1
|
||||
1 0.0272000 1.0000000
|
||||
D 1
|
||||
1 3.3430000 1.0000000
|
||||
D 1
|
||||
1 0.8070000 1.0000000
|
||||
D 1
|
||||
1 0.3650000 1.0000000
|
||||
D 1
|
||||
1 0.1540000 1.0000000
|
||||
D 1
|
||||
1 0.0570000 1.0000000
|
||||
F 1
|
||||
1 0.2800000 1.0000000
|
||||
F 1
|
||||
1 0.7030000 1.0000000
|
||||
F 1
|
||||
1 0.1090000 1.0000000
|
||||
G 1
|
||||
1 0.5970000 1.0000000
|
||||
G 1
|
||||
1 0.2500000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 13
|
||||
1 727800.0000000 0.236025E-04
|
||||
2 109000.0000000 0.183482E-03
|
||||
3 24800.0000000 0.964278E-03
|
||||
4 7014.0000000 0.406537E-02
|
||||
5 2278.0000000 0.146973E-01
|
||||
6 814.7000000 0.465081E-01
|
||||
7 313.4000000 0.125508E+00
|
||||
8 127.7000000 0.268433E+00
|
||||
9 54.4800000 0.384809E+00
|
||||
10 23.8500000 0.265372E+00
|
||||
11 9.4280000 0.437326E-01
|
||||
12 4.2900000 -0.378807E-02
|
||||
13 1.9090000 0.218083E-02
|
||||
S 13
|
||||
1 727800.0000000 -0.652179E-05
|
||||
2 109000.0000000 -0.506631E-04
|
||||
3 24800.0000000 -0.266833E-03
|
||||
4 7014.0000000 -0.112601E-02
|
||||
5 2278.0000000 -0.411186E-02
|
||||
6 814.7000000 -0.132454E-01
|
||||
7 313.4000000 -0.377004E-01
|
||||
8 127.7000000 -0.898554E-01
|
||||
9 54.4800000 -0.167098E+00
|
||||
10 23.8500000 -0.169354E+00
|
||||
11 9.4280000 0.127824E+00
|
||||
12 4.2900000 0.564862E+00
|
||||
13 1.9090000 0.431767E+00
|
||||
S 13
|
||||
1 727800.0000000 0.189406E-05
|
||||
2 109000.0000000 0.146948E-04
|
||||
3 24800.0000000 0.775460E-04
|
||||
4 7014.0000000 0.326509E-03
|
||||
5 2278.0000000 0.119686E-02
|
||||
6 814.7000000 0.384799E-02
|
||||
7 313.4000000 0.110539E-01
|
||||
8 127.7000000 0.264645E-01
|
||||
9 54.4800000 0.508771E-01
|
||||
10 23.8500000 0.530030E-01
|
||||
11 9.4280000 -0.425518E-01
|
||||
12 4.2900000 -0.250853E+00
|
||||
13 1.9090000 -0.333152E+00
|
||||
S 1
|
||||
1 0.6270000 1.0000000
|
||||
S 1
|
||||
1 0.2873000 1.0000000
|
||||
S 1
|
||||
1 0.1172000 1.0000000
|
||||
S 1
|
||||
1 0.0428000 1.0000000
|
||||
P 8
|
||||
1 1546.0000000 0.441183E-03
|
||||
2 366.4000000 0.377571E-02
|
||||
3 118.4000000 0.198360E-01
|
||||
4 44.5300000 0.742063E-01
|
||||
5 18.3800000 0.197327E+00
|
||||
6 7.9650000 0.351851E+00
|
||||
7 3.5410000 0.378687E+00
|
||||
8 1.5910000 0.170931E+00
|
||||
P 8
|
||||
1 1546.0000000 -0.113110E-03
|
||||
2 366.4000000 -0.958581E-03
|
||||
3 118.4000000 -0.513471E-02
|
||||
4 44.5300000 -0.192641E-01
|
||||
5 18.3800000 -0.535980E-01
|
||||
6 7.9650000 -0.960333E-01
|
||||
7 3.5410000 -0.118183E+00
|
||||
8 1.5910000 0.923194E-02
|
||||
P 1
|
||||
1 0.6205000 1.0000000
|
||||
P 1
|
||||
1 0.2420000 1.0000000
|
||||
P 1
|
||||
1 0.0901400 1.0000000
|
||||
P 1
|
||||
1 0.0317000 1.0000000
|
||||
D 1
|
||||
1 4.1590000 1.0000000
|
||||
D 1
|
||||
1 1.0190000 1.0000000
|
||||
D 1
|
||||
1 0.4640000 1.0000000
|
||||
D 1
|
||||
1 0.1940000 1.0000000
|
||||
D 1
|
||||
1 0.0722000 1.0000000
|
||||
F 1
|
||||
1 0.3350000 1.0000000
|
||||
F 1
|
||||
1 0.8690000 1.0000000
|
||||
F 1
|
||||
1 0.1400000 1.0000000
|
||||
G 1
|
||||
1 0.6830000 1.0000000
|
||||
G 1
|
||||
1 0.2970000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 13
|
||||
1 834900.0000000 0.231688E-04
|
||||
2 125000.0000000 0.180154E-03
|
||||
3 28430.0000000 0.947782E-03
|
||||
4 8033.0000000 0.400139E-02
|
||||
5 2608.0000000 0.144629E-01
|
||||
6 933.9000000 0.456586E-01
|
||||
7 360.0000000 0.123248E+00
|
||||
8 147.0000000 0.264369E+00
|
||||
9 62.8800000 0.382989E+00
|
||||
10 27.6000000 0.270934E+00
|
||||
11 11.0800000 0.471404E-01
|
||||
12 5.0750000 -0.371766E-02
|
||||
13 2.2780000 0.219158E-02
|
||||
S 13
|
||||
1 834900.0000000 -0.649649E-05
|
||||
2 125000.0000000 -0.504895E-04
|
||||
3 28430.0000000 -0.266113E-03
|
||||
4 8033.0000000 -0.112499E-02
|
||||
5 2608.0000000 -0.410497E-02
|
||||
6 933.9000000 -0.131987E-01
|
||||
7 360.0000000 -0.375342E-01
|
||||
8 147.0000000 -0.897233E-01
|
||||
9 62.8800000 -0.167671E+00
|
||||
10 27.6000000 -0.174763E+00
|
||||
11 11.0800000 0.114909E+00
|
||||
12 5.0750000 0.563618E+00
|
||||
13 2.2780000 0.441606E+00
|
||||
S 13
|
||||
1 834900.0000000 0.196645E-05
|
||||
2 125000.0000000 0.152620E-04
|
||||
3 28430.0000000 0.806086E-04
|
||||
4 8033.0000000 0.339960E-03
|
||||
5 2608.0000000 0.124551E-02
|
||||
6 933.9000000 0.399612E-02
|
||||
7 360.0000000 0.114751E-01
|
||||
8 147.0000000 0.275504E-01
|
||||
9 62.8800000 0.532917E-01
|
||||
10 27.6000000 0.571246E-01
|
||||
11 11.0800000 -0.395201E-01
|
||||
12 5.0750000 -0.264343E+00
|
||||
13 2.2780000 -0.349291E+00
|
||||
S 1
|
||||
1 0.7775000 1.0000000
|
||||
S 1
|
||||
1 0.3527000 1.0000000
|
||||
S 1
|
||||
1 0.1431000 1.0000000
|
||||
S 1
|
||||
1 0.0519000 1.0000000
|
||||
P 8
|
||||
1 1703.0000000 0.474039E-03
|
||||
2 403.6000000 0.406412E-02
|
||||
3 130.3000000 0.213355E-01
|
||||
4 49.0500000 0.794611E-01
|
||||
5 20.2600000 0.208927E+00
|
||||
6 8.7870000 0.364945E+00
|
||||
7 3.9190000 0.371725E+00
|
||||
8 1.7650000 0.146292E+00
|
||||
P 8
|
||||
1 1703.0000000 -0.128266E-03
|
||||
2 403.6000000 -0.109356E-02
|
||||
3 130.3000000 -0.583429E-02
|
||||
4 49.0500000 -0.219258E-01
|
||||
5 20.2600000 -0.601385E-01
|
||||
6 8.7870000 -0.106929E+00
|
||||
7 3.9190000 -0.122454E+00
|
||||
8 1.7650000 0.383619E-01
|
||||
P 1
|
||||
1 0.7207000 1.0000000
|
||||
P 1
|
||||
1 0.2839000 1.0000000
|
||||
P 1
|
||||
1 0.1060000 1.0000000
|
||||
P 1
|
||||
1 0.0376000 1.0000000
|
||||
D 1
|
||||
1 5.1910000 1.0000000
|
||||
D 1
|
||||
1 1.2760000 1.0000000
|
||||
D 1
|
||||
1 0.5830000 1.0000000
|
||||
D 1
|
||||
1 0.2430000 1.0000000
|
||||
D 1
|
||||
1 0.0912000 1.0000000
|
||||
F 1
|
||||
1 0.4230000 1.0000000
|
||||
F 1
|
||||
1 1.0890000 1.0000000
|
||||
F 1
|
||||
1 0.2170000 1.0000000
|
||||
G 1
|
||||
1 0.8270000 1.0000000
|
||||
G 1
|
||||
1 0.3780000 1.0000000
|
||||
|
||||
ARGON
|
||||
S 13
|
||||
1 950600.0000000 0.227545E-04
|
||||
2 142300.0000000 0.176945E-03
|
||||
3 32360.0000000 0.931282E-03
|
||||
4 9145.0000000 0.392860E-02
|
||||
5 2970.0000000 0.142064E-01
|
||||
6 1064.0000000 0.448114E-01
|
||||
7 410.8000000 0.121001E+00
|
||||
8 168.0000000 0.260579E+00
|
||||
9 71.9900000 0.381364E+00
|
||||
10 31.6700000 0.276058E+00
|
||||
11 12.8900000 0.505179E-01
|
||||
12 5.9290000 -0.359866E-02
|
||||
13 2.6780000 0.218798E-02
|
||||
S 13
|
||||
1 950600.0000000 -0.646201E-05
|
||||
2 142300.0000000 -0.502346E-04
|
||||
3 32360.0000000 -0.264804E-03
|
||||
4 9145.0000000 -0.111895E-02
|
||||
5 2970.0000000 -0.408276E-02
|
||||
6 1064.0000000 -0.131216E-01
|
||||
7 410.8000000 -0.372855E-01
|
||||
8 168.0000000 -0.894709E-01
|
||||
9 71.9900000 -0.168054E+00
|
||||
10 31.6700000 -0.179594E+00
|
||||
11 12.8900000 0.102953E+00
|
||||
12 5.9290000 0.562630E+00
|
||||
13 2.6780000 0.450355E+00
|
||||
S 13
|
||||
1 950600.0000000 0.202056E-05
|
||||
2 142300.0000000 0.156851E-04
|
||||
3 32360.0000000 0.828617E-04
|
||||
4 9145.0000000 0.349264E-03
|
||||
5 2970.0000000 0.127976E-02
|
||||
6 1064.0000000 0.410365E-02
|
||||
7 410.8000000 0.117789E-01
|
||||
8 168.0000000 0.283868E-01
|
||||
9 71.9900000 0.552406E-01
|
||||
10 31.6700000 0.607492E-01
|
||||
11 12.8900000 -0.362012E-01
|
||||
12 5.9290000 -0.275398E+00
|
||||
13 2.6780000 -0.362845E+00
|
||||
S 1
|
||||
1 0.9416000 1.0000000
|
||||
S 1
|
||||
1 0.4239000 1.0000000
|
||||
S 1
|
||||
1 0.1714000 1.0000000
|
||||
S 1
|
||||
1 0.0610000 1.0000000
|
||||
P 8
|
||||
1 1890.0000000 0.495752E-03
|
||||
2 447.8000000 0.425172E-02
|
||||
3 144.6000000 0.223277E-01
|
||||
4 54.4600000 0.830878E-01
|
||||
5 22.5100000 0.217110E+00
|
||||
6 9.7740000 0.374507E+00
|
||||
7 4.3680000 0.366445E+00
|
||||
8 1.9590000 0.129245E+00
|
||||
P 8
|
||||
1 1890.0000000 -0.138863E-03
|
||||
2 447.8000000 -0.118870E-02
|
||||
3 144.6000000 -0.632553E-02
|
||||
4 54.4600000 -0.238813E-01
|
||||
5 22.5100000 -0.649238E-01
|
||||
6 9.7740000 -0.115444E+00
|
||||
7 4.3680000 -0.123651E+00
|
||||
8 1.9590000 0.649055E-01
|
||||
P 1
|
||||
1 0.8260000 1.0000000
|
||||
P 1
|
||||
1 0.3297000 1.0000000
|
||||
P 1
|
||||
1 0.1242000 1.0000000
|
||||
P 1
|
||||
1 0.0435000 1.0000000
|
||||
D 1
|
||||
1 6.3150000 1.0000000
|
||||
D 1
|
||||
1 1.5620000 1.0000000
|
||||
D 1
|
||||
1 0.7150000 1.0000000
|
||||
D 1
|
||||
1 0.2970000 1.0000000
|
||||
D 1
|
||||
1 0.1080000 1.0000000
|
||||
F 1
|
||||
1 0.5430000 1.0000000
|
||||
F 1
|
||||
1 1.3250000 1.0000000
|
||||
F 1
|
||||
1 0.2940000 1.0000000
|
||||
G 1
|
||||
1 1.0070000 1.0000000
|
||||
G 1
|
||||
1 0.4590000 1.0000000
|
||||
|
||||
|
@ -1,505 +0,0 @@
|
||||
ALUMINUM
|
||||
S 13
|
||||
1 205500.0000000 0.678836E-04
|
||||
2 30780.0000000 0.527149E-03
|
||||
3 7006.0000000 0.276203E-02
|
||||
4 1985.0000000 0.114728E-01
|
||||
5 649.1000000 0.398188E-01
|
||||
6 235.0000000 0.115040E+00
|
||||
7 91.6200000 0.260887E+00
|
||||
8 37.6700000 0.396386E+00
|
||||
9 15.9100000 0.284597E+00
|
||||
10 5.8500000 0.444583E-01
|
||||
11 2.5420000 -0.489838E-02
|
||||
12 1.0570000 0.261253E-02
|
||||
13 0.1455000 0.722068E-03
|
||||
S 13
|
||||
1 205500.0000000 -0.176377E-04
|
||||
2 30780.0000000 -0.137195E-03
|
||||
3 7006.0000000 -0.718910E-03
|
||||
4 1985.0000000 -0.301146E-02
|
||||
5 649.1000000 -0.106014E-01
|
||||
6 235.0000000 -0.321345E-01
|
||||
7 91.6200000 -0.803156E-01
|
||||
8 37.6700000 -0.156794E+00
|
||||
9 15.9100000 -0.168376E+00
|
||||
10 5.8500000 0.126879E+00
|
||||
11 2.5420000 0.561494E+00
|
||||
12 1.0570000 0.436613E+00
|
||||
13 0.1455000 -0.114563E-01
|
||||
S 13
|
||||
1 205500.0000000 0.407315E-05
|
||||
2 30780.0000000 0.316566E-04
|
||||
3 7006.0000000 0.166116E-03
|
||||
4 1985.0000000 0.694992E-03
|
||||
5 649.1000000 0.245511E-02
|
||||
6 235.0000000 0.744598E-02
|
||||
7 91.6200000 0.188253E-01
|
||||
8 37.6700000 0.372772E-01
|
||||
9 15.9100000 0.419496E-01
|
||||
10 5.8500000 -0.354375E-01
|
||||
11 2.5420000 -0.175132E+00
|
||||
12 1.0570000 -0.276203E+00
|
||||
13 0.1455000 0.652809E+00
|
||||
S 1
|
||||
1 0.2931000 1.0000000
|
||||
S 1
|
||||
1 0.0565000 1.0000000
|
||||
S 1
|
||||
1 0.0221000 1.0000000
|
||||
P 7
|
||||
1 444.4000000 0.162786E-02
|
||||
2 105.1000000 0.130687E-01
|
||||
3 33.4700000 0.612341E-01
|
||||
4 12.3300000 0.187870E+00
|
||||
5 4.8690000 0.360452E+00
|
||||
6 1.9610000 0.408454E+00
|
||||
7 0.1888000 0.976514E-02
|
||||
P 7
|
||||
1 444.4000000 -0.286341E-03
|
||||
2 105.1000000 -0.242308E-02
|
||||
3 33.4700000 -0.108658E-01
|
||||
4 12.3300000 -0.364307E-01
|
||||
5 4.8690000 -0.641074E-01
|
||||
6 1.9610000 -0.972239E-01
|
||||
7 0.1888000 0.503448E+00
|
||||
P 1
|
||||
1 0.7834000 1.0000000
|
||||
P 1
|
||||
1 0.0555700 1.0000000
|
||||
P 1
|
||||
1 0.0146000 1.0000000
|
||||
D 1
|
||||
1 1.5700000 1.0000000
|
||||
D 1
|
||||
1 0.3330000 1.0000000
|
||||
D 1
|
||||
1 0.1110000 1.0000000
|
||||
D 1
|
||||
1 0.0357000 1.0000000
|
||||
F 1
|
||||
1 0.2440000 1.0000000
|
||||
F 1
|
||||
1 0.0858000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 13
|
||||
1 254900.0000000 0.625101E-04
|
||||
2 38190.0000000 0.485553E-03
|
||||
3 8690.0000000 0.254516E-02
|
||||
4 2462.0000000 0.105866E-01
|
||||
5 804.8000000 0.368787E-01
|
||||
6 291.3000000 0.107479E+00
|
||||
7 113.6000000 0.247936E+00
|
||||
8 46.7500000 0.390927E+00
|
||||
9 19.8200000 0.302026E+00
|
||||
10 7.7080000 0.559236E-01
|
||||
11 3.3400000 -0.402406E-02
|
||||
12 1.4020000 0.258030E-02
|
||||
13 0.2070000 0.607930E-03
|
||||
S 13
|
||||
1 254900.0000000 -0.166370E-04
|
||||
2 38190.0000000 -0.129310E-03
|
||||
3 8690.0000000 -0.678828E-03
|
||||
4 2462.0000000 -0.284117E-02
|
||||
5 804.8000000 -0.100551E-01
|
||||
6 291.3000000 -0.305774E-01
|
||||
7 113.6000000 -0.777256E-01
|
||||
8 46.7500000 -0.154236E+00
|
||||
9 19.8200000 -0.180368E+00
|
||||
10 7.7080000 0.798218E-01
|
||||
11 3.3400000 0.547441E+00
|
||||
12 1.4020000 0.480119E+00
|
||||
13 0.2070000 -0.106996E-01
|
||||
S 13
|
||||
1 254900.0000000 0.426257E-05
|
||||
2 38190.0000000 0.331062E-04
|
||||
3 8690.0000000 0.174015E-03
|
||||
4 2462.0000000 0.727574E-03
|
||||
5 804.8000000 0.258333E-02
|
||||
6 291.3000000 0.786354E-02
|
||||
7 113.6000000 0.202155E-01
|
||||
8 46.7500000 0.407320E-01
|
||||
9 19.8200000 0.499358E-01
|
||||
10 7.7080000 -0.249396E-01
|
||||
11 3.3400000 -0.190350E+00
|
||||
12 1.4020000 -0.318350E+00
|
||||
13 0.2070000 0.681180E+00
|
||||
S 1
|
||||
1 0.4387000 1.0000000
|
||||
S 1
|
||||
1 0.0794400 1.0000000
|
||||
S 1
|
||||
1 0.0330000 1.0000000
|
||||
P 7
|
||||
1 481.5000000 0.192045E-02
|
||||
2 113.9000000 0.153552E-01
|
||||
3 36.2300000 0.713991E-01
|
||||
4 13.3400000 0.213052E+00
|
||||
5 5.2520000 0.390354E+00
|
||||
6 2.1200000 0.393721E+00
|
||||
7 0.2528000 0.395630E-02
|
||||
P 7
|
||||
1 481.5000000 -0.405220E-03
|
||||
2 113.9000000 -0.335896E-02
|
||||
3 36.2300000 -0.152860E-01
|
||||
4 13.3400000 -0.489218E-01
|
||||
5 5.2520000 -0.855008E-01
|
||||
6 2.1200000 -0.112137E+00
|
||||
7 0.2528000 0.551919E+00
|
||||
P 1
|
||||
1 0.8561000 1.0000000
|
||||
P 1
|
||||
1 0.0788900 1.0000000
|
||||
P 1
|
||||
1 0.0237000 1.0000000
|
||||
D 1
|
||||
1 2.3030000 1.0000000
|
||||
D 1
|
||||
1 0.4760000 1.0000000
|
||||
D 1
|
||||
1 0.1600000 1.0000000
|
||||
D 1
|
||||
1 0.0551000 1.0000000
|
||||
F 1
|
||||
1 0.3360000 1.0000000
|
||||
F 1
|
||||
1 0.1250000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 13
|
||||
1 312400.0000000 0.576960E-04
|
||||
2 46800.0000000 0.448296E-03
|
||||
3 10650.0000000 0.234939E-02
|
||||
4 3018.0000000 0.978265E-02
|
||||
5 986.8000000 0.341467E-01
|
||||
6 357.4000000 0.100204E+00
|
||||
7 139.6000000 0.234372E+00
|
||||
8 57.6300000 0.382434E+00
|
||||
9 24.6000000 0.318088E+00
|
||||
10 10.1200000 0.707788E-01
|
||||
11 4.2830000 -0.181799E-02
|
||||
12 1.8050000 0.216180E-02
|
||||
13 0.2782000 0.432297E-03
|
||||
S 13
|
||||
1 312400.0000000 -0.156709E-04
|
||||
2 46800.0000000 -0.121724E-03
|
||||
3 10650.0000000 -0.639672E-03
|
||||
4 3018.0000000 -0.267426E-02
|
||||
5 986.8000000 -0.949831E-02
|
||||
6 357.4000000 -0.289349E-01
|
||||
7 139.6000000 -0.745121E-01
|
||||
8 57.6300000 -0.149938E+00
|
||||
9 24.6000000 -0.189467E+00
|
||||
10 10.1200000 0.363270E-01
|
||||
11 4.2830000 0.528816E+00
|
||||
12 1.8050000 0.519115E+00
|
||||
13 0.2782000 -0.925695E-02
|
||||
S 13
|
||||
1 312400.0000000 0.430631E-05
|
||||
2 46800.0000000 0.334194E-04
|
||||
3 10650.0000000 0.175885E-03
|
||||
4 3018.0000000 0.734340E-03
|
||||
5 986.8000000 0.261775E-02
|
||||
6 357.4000000 0.797852E-02
|
||||
7 139.6000000 0.207940E-01
|
||||
8 57.6300000 0.424446E-01
|
||||
9 24.6000000 0.563436E-01
|
||||
10 10.1200000 -0.127358E-01
|
||||
11 4.2830000 -0.196495E+00
|
||||
12 1.8050000 -0.353555E+00
|
||||
13 0.2782000 0.700912E+00
|
||||
S 1
|
||||
1 0.6158000 1.0000000
|
||||
S 1
|
||||
1 0.1055000 1.0000000
|
||||
S 1
|
||||
1 0.0409000 1.0000000
|
||||
P 7
|
||||
1 504.9000000 0.233728E-02
|
||||
2 119.4000000 0.185410E-01
|
||||
3 37.9600000 0.849693E-01
|
||||
4 13.9500000 0.244615E+00
|
||||
5 5.4570000 0.422766E+00
|
||||
6 2.1770000 0.368439E+00
|
||||
7 0.2877000 -0.379005E-02
|
||||
P 7
|
||||
1 504.9000000 -0.555236E-03
|
||||
2 119.4000000 -0.445913E-02
|
||||
3 37.9600000 -0.206350E-01
|
||||
4 13.9500000 -0.617694E-01
|
||||
5 5.4570000 -0.108924E+00
|
||||
6 2.1770000 -0.105599E+00
|
||||
7 0.2877000 0.576981E+00
|
||||
P 1
|
||||
1 0.8010000 1.0000000
|
||||
P 1
|
||||
1 0.0971400 1.0000000
|
||||
P 1
|
||||
1 0.0307000 1.0000000
|
||||
D 1
|
||||
1 3.1200000 1.0000000
|
||||
D 1
|
||||
1 0.6480000 1.0000000
|
||||
D 1
|
||||
1 0.2180000 1.0000000
|
||||
D 1
|
||||
1 0.0775000 1.0000000
|
||||
F 1
|
||||
1 0.4520000 1.0000000
|
||||
F 1
|
||||
1 0.1650000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 13
|
||||
1 374100.0000000 0.542140E-04
|
||||
2 56050.0000000 0.420855E-03
|
||||
3 12760.0000000 0.220698E-02
|
||||
4 3615.0000000 0.919258E-02
|
||||
5 1183.0000000 0.321123E-01
|
||||
6 428.8000000 0.946683E-01
|
||||
7 167.8000000 0.223630E+00
|
||||
8 69.4700000 0.374393E+00
|
||||
9 29.8400000 0.329108E+00
|
||||
10 12.7200000 0.847038E-01
|
||||
11 5.2440000 0.440851E-03
|
||||
12 2.2190000 0.164827E-02
|
||||
13 0.3490000 0.301306E-03
|
||||
S 13
|
||||
1 374100.0000000 -0.149837E-04
|
||||
2 56050.0000000 -0.116198E-03
|
||||
3 12760.0000000 -0.611583E-03
|
||||
4 3615.0000000 -0.255370E-02
|
||||
5 1183.0000000 -0.908708E-02
|
||||
6 428.8000000 -0.277045E-01
|
||||
7 167.8000000 -0.720020E-01
|
||||
8 69.4700000 -0.146439E+00
|
||||
9 29.8400000 -0.195150E+00
|
||||
10 12.7200000 0.819193E-02
|
||||
11 5.2440000 0.516601E+00
|
||||
12 2.2190000 0.542178E+00
|
||||
13 0.3490000 -0.918072E-02
|
||||
S 13
|
||||
1 374100.0000000 0.435066E-05
|
||||
2 56050.0000000 0.337140E-04
|
||||
3 12760.0000000 0.177674E-03
|
||||
4 3615.0000000 0.741116E-03
|
||||
5 1183.0000000 0.264591E-02
|
||||
6 428.8000000 0.807487E-02
|
||||
7 167.8000000 0.212276E-01
|
||||
8 69.4700000 0.438323E-01
|
||||
9 29.8400000 0.612716E-01
|
||||
10 12.7200000 -0.361510E-02
|
||||
11 5.2440000 -0.204510E+00
|
||||
12 2.2190000 -0.381871E+00
|
||||
13 0.3490000 0.714147E+00
|
||||
S 1
|
||||
1 0.7767000 1.0000000
|
||||
S 1
|
||||
1 0.1322000 1.0000000
|
||||
S 1
|
||||
1 0.0497000 1.0000000
|
||||
P 7
|
||||
1 574.4000000 0.242264E-02
|
||||
2 135.8000000 0.192796E-01
|
||||
3 43.1900000 0.885401E-01
|
||||
4 15.8700000 0.254654E+00
|
||||
5 6.2080000 0.433984E+00
|
||||
6 2.4830000 0.354953E+00
|
||||
7 0.3229000 -0.502977E-02
|
||||
P 7
|
||||
1 574.4000000 -0.620102E-03
|
||||
2 135.8000000 -0.493882E-02
|
||||
3 43.1900000 -0.232647E-01
|
||||
4 15.8700000 -0.685195E-01
|
||||
5 6.2080000 -0.123896E+00
|
||||
6 2.4830000 -0.969499E-01
|
||||
7 0.3229000 0.569394E+00
|
||||
P 1
|
||||
1 0.8688000 1.0000000
|
||||
P 1
|
||||
1 0.1098000 1.0000000
|
||||
P 1
|
||||
1 0.0351000 1.0000000
|
||||
D 1
|
||||
1 3.7560000 1.0000000
|
||||
D 1
|
||||
1 0.8120000 1.0000000
|
||||
D 1
|
||||
1 0.2730000 1.0000000
|
||||
D 1
|
||||
1 0.1010000 1.0000000
|
||||
F 1
|
||||
1 0.5570000 1.0000000
|
||||
F 1
|
||||
1 0.2180000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 13
|
||||
1 456100.0000000 0.492970E-04
|
||||
2 68330.0000000 0.383029E-03
|
||||
3 15550.0000000 0.200854E-02
|
||||
4 4405.0000000 0.838558E-02
|
||||
5 1439.0000000 0.294703E-01
|
||||
6 520.4000000 0.878325E-01
|
||||
7 203.1000000 0.211473E+00
|
||||
8 83.9600000 0.365364E+00
|
||||
9 36.2000000 0.340884E+00
|
||||
10 15.8300000 0.102133E+00
|
||||
11 6.3340000 0.311675E-02
|
||||
12 2.6940000 0.105751E-02
|
||||
13 0.4313000 0.156136E-03
|
||||
S 13
|
||||
1 456100.0000000 -0.138304E-04
|
||||
2 68330.0000000 -0.107279E-03
|
||||
3 15550.0000000 -0.565083E-03
|
||||
4 4405.0000000 -0.236135E-02
|
||||
5 1439.0000000 -0.845886E-02
|
||||
6 520.4000000 -0.259638E-01
|
||||
7 203.1000000 -0.686362E-01
|
||||
8 83.9600000 -0.141874E+00
|
||||
9 36.2000000 -0.199319E+00
|
||||
10 15.8300000 -0.195662E-01
|
||||
11 6.3340000 0.499741E+00
|
||||
12 2.6940000 0.563736E+00
|
||||
13 0.4313000 -0.835091E-02
|
||||
S 13
|
||||
1 456100.0000000 0.418546E-05
|
||||
2 68330.0000000 0.324395E-04
|
||||
3 15550.0000000 0.171105E-03
|
||||
4 4405.0000000 0.714176E-03
|
||||
5 1439.0000000 0.256705E-02
|
||||
6 520.4000000 0.788552E-02
|
||||
7 203.1000000 0.210867E-01
|
||||
8 83.9600000 0.442264E-01
|
||||
9 36.2000000 0.651670E-01
|
||||
10 15.8300000 0.603012E-02
|
||||
11 6.3340000 -0.206495E+00
|
||||
12 2.6940000 -0.405871E+00
|
||||
13 0.4313000 0.725661E+00
|
||||
S 1
|
||||
1 0.9768000 1.0000000
|
||||
S 1
|
||||
1 0.1625000 1.0000000
|
||||
S 1
|
||||
1 0.0591000 1.0000000
|
||||
P 7
|
||||
1 663.3000000 0.240448E-02
|
||||
2 156.8000000 0.192148E-01
|
||||
3 49.9800000 0.885097E-01
|
||||
4 18.4200000 0.256020E+00
|
||||
5 7.2400000 0.436927E+00
|
||||
6 2.9220000 0.350334E+00
|
||||
7 0.3818000 -0.458423E-02
|
||||
P 7
|
||||
1 663.3000000 -0.652145E-03
|
||||
2 156.8000000 -0.519445E-02
|
||||
3 49.9800000 -0.246938E-01
|
||||
4 18.4200000 -0.728167E-01
|
||||
5 7.2400000 -0.134030E+00
|
||||
6 2.9220000 -0.947742E-01
|
||||
7 0.3818000 0.564667E+00
|
||||
P 1
|
||||
1 1.0220000 1.0000000
|
||||
P 1
|
||||
1 0.1301000 1.0000000
|
||||
P 1
|
||||
1 0.0419000 1.0000000
|
||||
D 1
|
||||
1 4.6100000 1.0000000
|
||||
D 1
|
||||
1 1.0110000 1.0000000
|
||||
D 1
|
||||
1 0.3390000 1.0000000
|
||||
D 1
|
||||
1 0.1300000 1.0000000
|
||||
F 1
|
||||
1 0.7060000 1.0000000
|
||||
F 1
|
||||
1 0.3120000 1.0000000
|
||||
|
||||
ARGON
|
||||
S 13
|
||||
1 545000.0000000 0.455828E-04
|
||||
2 81640.0000000 0.354108E-03
|
||||
3 18580.0000000 0.185797E-02
|
||||
4 5261.0000000 0.776851E-02
|
||||
5 1717.0000000 0.274232E-01
|
||||
6 619.9000000 0.823836E-01
|
||||
7 241.6000000 0.201230E+00
|
||||
8 99.7900000 0.356781E+00
|
||||
9 43.1500000 0.349563E+00
|
||||
10 19.1400000 0.118266E+00
|
||||
11 7.4880000 0.560190E-02
|
||||
12 3.2050000 0.483473E-03
|
||||
13 0.5204000 0.292025E-04
|
||||
S 13
|
||||
1 545000.0000000 -0.129551E-04
|
||||
2 81640.0000000 -0.100428E-03
|
||||
3 18580.0000000 -0.529583E-03
|
||||
4 5261.0000000 -0.221396E-02
|
||||
5 1717.0000000 -0.796845E-02
|
||||
6 619.9000000 -0.245803E-01
|
||||
7 241.6000000 -0.657798E-01
|
||||
8 99.7900000 -0.137942E+00
|
||||
9 43.1500000 -0.201630E+00
|
||||
10 19.1400000 -0.412834E-01
|
||||
11 7.4880000 0.484680E+00
|
||||
12 3.2050000 0.579224E+00
|
||||
13 0.5204000 -0.727553E-02
|
||||
S 13
|
||||
1 545000.0000000 0.404990E-05
|
||||
2 81640.0000000 0.313691E-04
|
||||
3 18580.0000000 0.165646E-03
|
||||
4 5261.0000000 0.691662E-03
|
||||
5 1717.0000000 0.249790E-02
|
||||
6 619.9000000 0.771074E-02
|
||||
7 241.6000000 0.208714E-01
|
||||
8 99.7900000 0.443965E-01
|
||||
9 43.1500000 0.680224E-01
|
||||
10 19.1400000 0.141350E-01
|
||||
11 7.4880000 -0.207489E+00
|
||||
12 3.2050000 -0.425045E+00
|
||||
13 0.5204000 0.733627E+00
|
||||
S 1
|
||||
1 1.1960000 1.0000000
|
||||
S 1
|
||||
1 0.1954000 1.0000000
|
||||
S 1
|
||||
1 0.0685000 1.0000000
|
||||
P 7
|
||||
1 761.8000000 0.236976E-02
|
||||
2 180.2000000 0.190199E-01
|
||||
3 57.5000000 0.880807E-01
|
||||
4 21.2400000 0.256377E+00
|
||||
5 8.3880000 0.438711E+00
|
||||
6 3.4160000 0.347569E+00
|
||||
7 0.4523000 -0.523882E-02
|
||||
P 7
|
||||
1 761.8000000 -0.667211E-03
|
||||
2 180.2000000 -0.532717E-02
|
||||
3 57.5000000 -0.255494E-01
|
||||
4 21.2400000 -0.757197E-01
|
||||
5 8.3880000 -0.141133E+00
|
||||
6 3.4160000 -0.932768E-01
|
||||
7 0.4523000 0.562450E+00
|
||||
P 1
|
||||
1 1.2060000 1.0000000
|
||||
P 1
|
||||
1 0.1545000 1.0000000
|
||||
P 1
|
||||
1 0.0487000 1.0000000
|
||||
D 1
|
||||
1 5.5510000 1.0000000
|
||||
D 1
|
||||
1 1.2350000 1.0000000
|
||||
D 1
|
||||
1 0.4120000 1.0000000
|
||||
D 1
|
||||
1 0.1550000 1.0000000
|
||||
F 1
|
||||
1 0.8900000 1.0000000
|
||||
F 1
|
||||
1 0.4060000 1.0000000
|
||||
|
||||
|
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
2170
data/basis/aug-cc-pvdz_ecp_ccecp
Normal file
2170
data/basis/aug-cc-pvdz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
10659
data/basis/aug-cc-pvqz
10659
data/basis/aug-cc-pvqz
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
3630
data/basis/aug-cc-pvqz_ecp_ccecp
Normal file
3630
data/basis/aug-cc-pvqz_ecp_ccecp
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,563 +0,0 @@
|
||||
GALLIUM
|
||||
S 11
|
||||
1 183.6812990 0.0000460
|
||||
2 101.6371440 -0.0002650
|
||||
3 56.2393070 0.0009720
|
||||
4 31.1191320 -0.0033350
|
||||
5 17.2192800 0.0135370
|
||||
6 9.5280160 -0.0602290
|
||||
7 5.2721770 0.1745210
|
||||
8 2.9172760 -0.1409590
|
||||
9 1.6142290 -0.1325860
|
||||
10 0.8932080 -0.1725520
|
||||
11 0.2128450 0.4708480
|
||||
S 1
|
||||
1 0.4934650 1.0000000
|
||||
S 1
|
||||
1 0.0442640 1.0000000
|
||||
S 1
|
||||
1 0.0976160 1.0000000
|
||||
S 1
|
||||
1 0.0142880 1.0000000
|
||||
P 7
|
||||
1 16.3427320 0.0006170
|
||||
2 9.0348110 -0.0063630
|
||||
3 4.9947470 0.0317160
|
||||
4 2.7612640 -0.0473460
|
||||
5 1.5265190 -0.0485180
|
||||
6 0.8439110 -0.0000290
|
||||
7 0.1428090 0.3992510
|
||||
P 1
|
||||
1 0.3257830 1.0000000
|
||||
P 1
|
||||
1 0.0274030 1.0000000
|
||||
P 1
|
||||
1 0.0628660 1.0000000
|
||||
P 1
|
||||
1 0.0086370 1.0000000
|
||||
D 1
|
||||
1 0.4333420 1.0000000
|
||||
D 1
|
||||
1 0.1885190 1.0000000
|
||||
D 1
|
||||
1 0.0820120 1.0000000
|
||||
D 1
|
||||
1 0.0290170 1.0000000
|
||||
F 1
|
||||
1 0.4912310 1.0000000
|
||||
F 1
|
||||
1 0.1774170 1.0000000
|
||||
F 1
|
||||
1 0.0633370 1.0000000
|
||||
G 1
|
||||
1 0.3969130 1.0000000
|
||||
G 1
|
||||
1 0.1689980 1.0000000
|
||||
|
||||
GERMANIUM
|
||||
S 11
|
||||
1 592.2227540 -0.0000190
|
||||
2 299.5004840 0.0001000
|
||||
3 151.4641900 -0.0003130
|
||||
4 76.5988780 0.0008530
|
||||
5 38.7377900 -0.0024180
|
||||
6 19.5905800 0.0087550
|
||||
7 9.9074010 -0.0432530
|
||||
8 5.0103970 0.1713900
|
||||
9 2.5338720 -0.2158420
|
||||
10 1.2814360 -0.2356390
|
||||
11 0.3085610 0.4601100
|
||||
S 1
|
||||
1 0.5804130 1.0000000
|
||||
S 1
|
||||
1 0.0612490 1.0000000
|
||||
S 1
|
||||
1 0.1385560 1.0000000
|
||||
S 1
|
||||
1 0.0220260 1.0000000
|
||||
P 7
|
||||
1 39.8392630 -0.0000910
|
||||
2 19.8113590 0.0007200
|
||||
3 9.8518380 -0.0055920
|
||||
4 4.8991440 0.0369160
|
||||
5 2.4362580 -0.0945060
|
||||
6 1.2115080 -0.0406190
|
||||
7 0.2001130 0.4233010
|
||||
P 1
|
||||
1 0.4381410 1.0000000
|
||||
P 1
|
||||
1 0.0394470 1.0000000
|
||||
P 1
|
||||
1 0.0899340 1.0000000
|
||||
P 1
|
||||
1 0.0142970 1.0000000
|
||||
D 1
|
||||
1 0.5165310 1.0000000
|
||||
D 1
|
||||
1 0.2347290 1.0000000
|
||||
D 1
|
||||
1 0.1066690 1.0000000
|
||||
D 1
|
||||
1 0.0435390 1.0000000
|
||||
F 1
|
||||
1 0.5726360 1.0000000
|
||||
F 1
|
||||
1 0.2202010 1.0000000
|
||||
F 1
|
||||
1 0.0878230 1.0000000
|
||||
G 1
|
||||
1 0.4633960 1.0000000
|
||||
G 1
|
||||
1 0.2181000 1.0000000
|
||||
|
||||
ARSENIC
|
||||
S 11
|
||||
1 496.0746690 0.0000290
|
||||
2 251.7883940 -0.0000020
|
||||
3 127.7980900 0.0000320
|
||||
4 64.8653880 0.0002310
|
||||
5 32.9231720 -0.0004030
|
||||
6 16.7105340 0.0027270
|
||||
7 8.4816230 -0.0190750
|
||||
8 4.3049450 0.1361090
|
||||
9 2.1850240 -0.2911950
|
||||
10 1.1090340 -0.2076360
|
||||
11 0.1284130 0.4033810
|
||||
S 1
|
||||
1 0.2578990 1.0000000
|
||||
S 1
|
||||
1 0.0624670 1.0000000
|
||||
S 1
|
||||
1 0.5075100 1.0000000
|
||||
S 1
|
||||
1 0.0304900 1.0000000
|
||||
P 7
|
||||
1 41.4842770 -0.0000540
|
||||
2 20.4337600 0.0004690
|
||||
3 10.0649830 -0.0040960
|
||||
4 4.9576720 0.0352440
|
||||
5 2.4419830 -0.1155690
|
||||
6 1.2028380 -0.0371340
|
||||
7 0.1131620 0.3909370
|
||||
P 1
|
||||
1 0.2455840 1.0000000
|
||||
P 1
|
||||
1 0.0505590 1.0000000
|
||||
P 1
|
||||
1 0.5249080 1.0000000
|
||||
P 1
|
||||
1 0.0183930 1.0000000
|
||||
D 1
|
||||
1 1.3218810 1.0000000
|
||||
D 1
|
||||
1 0.4872570 1.0000000
|
||||
D 1
|
||||
1 0.1796070 1.0000000
|
||||
D 1
|
||||
1 0.0658230 1.0000000
|
||||
F 1
|
||||
1 0.6876290 1.0000000
|
||||
F 1
|
||||
1 0.2723920 1.0000000
|
||||
F 1
|
||||
1 0.1091440 1.0000000
|
||||
G 1
|
||||
1 0.5534560 1.0000000
|
||||
G 1
|
||||
1 0.2340840 1.0000000
|
||||
|
||||
SELENIUM
|
||||
S 11
|
||||
1 522.2066270 0.0000120
|
||||
2 268.1260450 0.0000290
|
||||
3 137.6688310 -0.0000860
|
||||
4 70.6858120 0.0004230
|
||||
5 36.2935020 -0.0011160
|
||||
6 18.6348330 0.0049530
|
||||
7 9.5680210 -0.0318050
|
||||
8 4.9126830 0.1821030
|
||||
9 2.5224080 -0.3325320
|
||||
10 1.2951260 -0.2403320
|
||||
11 0.0751520 0.0818210
|
||||
S 1
|
||||
1 0.3134160 1.0000000
|
||||
S 1
|
||||
1 0.6044890 1.0000000
|
||||
S 1
|
||||
1 0.1564510 1.0000000
|
||||
S 1
|
||||
1 0.0570320 1.0000000
|
||||
P 7
|
||||
1 38.7220300 0.0001650
|
||||
2 18.8022560 0.0001260
|
||||
3 9.1298120 -0.0001570
|
||||
4 4.4331630 0.0173710
|
||||
5 2.1526110 -0.1135640
|
||||
6 1.0452430 0.0166320
|
||||
7 0.0539470 0.0868900
|
||||
P 1
|
||||
1 0.2546820 1.0000000
|
||||
P 1
|
||||
1 0.5326430 1.0000000
|
||||
P 1
|
||||
1 0.1191950 1.0000000
|
||||
P 1
|
||||
1 0.0380630 1.0000000
|
||||
D 1
|
||||
1 1.5318250 1.0000000
|
||||
D 1
|
||||
1 0.5677030 1.0000000
|
||||
D 1
|
||||
1 0.2103940 1.0000000
|
||||
D 1
|
||||
1 0.0792440 1.0000000
|
||||
F 1
|
||||
1 0.7744320 1.0000000
|
||||
F 1
|
||||
1 0.2975330 1.0000000
|
||||
F 1
|
||||
1 0.1277090 1.0000000
|
||||
G 1
|
||||
1 0.5828320 1.0000000
|
||||
G 1
|
||||
1 0.2694910 1.0000000
|
||||
|
||||
BROMINE
|
||||
S 11
|
||||
1 762.0066790 0.0000520
|
||||
2 376.6365900 -0.0000230
|
||||
3 186.1599440 0.0001490
|
||||
4 92.0131660 0.0001420
|
||||
5 45.4792930 0.0001820
|
||||
6 22.4790230 0.0014490
|
||||
7 11.1106930 -0.0118330
|
||||
8 5.4916760 0.1119000
|
||||
9 2.7143670 -0.2561560
|
||||
10 1.3416290 -0.4007910
|
||||
11 0.0901270 0.0897840
|
||||
S 1
|
||||
1 0.3988620 1.0000000
|
||||
S 1
|
||||
1 0.9528400 1.0000000
|
||||
S 1
|
||||
1 0.1919290 1.0000000
|
||||
S 1
|
||||
1 0.0708980 1.0000000
|
||||
P 7
|
||||
1 77.0646890 0.0000120
|
||||
2 33.1900760 0.0001780
|
||||
3 14.2942400 -0.0008620
|
||||
4 6.1562170 0.0165350
|
||||
5 2.6513480 -0.1173210
|
||||
6 1.1418780 -0.0129850
|
||||
7 0.0641740 0.0906150
|
||||
P 1
|
||||
1 0.3131070 1.0000000
|
||||
P 1
|
||||
1 0.1442090 1.0000000
|
||||
P 1
|
||||
1 0.6656170 1.0000000
|
||||
P 1
|
||||
1 0.0469860 1.0000000
|
||||
D 1
|
||||
1 0.6420240 1.0000000
|
||||
D 1
|
||||
1 0.3557380 1.0000000
|
||||
D 1
|
||||
1 0.1971100 1.0000000
|
||||
D 1
|
||||
1 0.1230070 1.0000000
|
||||
F 1
|
||||
1 0.9173490 1.0000000
|
||||
F 1
|
||||
1 0.3599340 1.0000000
|
||||
F 1
|
||||
1 0.1821610 1.0000000
|
||||
G 1
|
||||
1 0.6655780 1.0000000
|
||||
G 1
|
||||
1 0.3196180 1.0000000
|
||||
|
||||
INDIUM
|
||||
S 11
|
||||
1 260.4103720 0.0000290
|
||||
2 140.3828170 -0.0000600
|
||||
3 75.6779970 0.0001780
|
||||
4 40.7967250 -0.0002890
|
||||
5 21.9928230 0.0008310
|
||||
6 11.8559580 -0.0019540
|
||||
7 6.3913460 0.0082930
|
||||
8 3.4454660 -0.0518320
|
||||
9 1.8573920 0.2843780
|
||||
10 1.0012890 -0.5640840
|
||||
11 0.2006590 0.4696610
|
||||
S 1
|
||||
1 0.5397780 1.0000000
|
||||
S 1
|
||||
1 0.0408800 1.0000000
|
||||
S 1
|
||||
1 0.0910510 1.0000000
|
||||
S 1
|
||||
1 0.0143600 1.0000000
|
||||
P 7
|
||||
1 48.6768460 0.0000410
|
||||
2 22.0983850 -0.0002010
|
||||
3 10.0322570 0.0008460
|
||||
4 4.5544590 -0.0048970
|
||||
5 2.0676400 0.0400620
|
||||
6 0.9386700 -0.1697800
|
||||
7 0.1658410 0.3708640
|
||||
P 1
|
||||
1 0.4261390 1.0000000
|
||||
P 1
|
||||
1 0.0281940 1.0000000
|
||||
P 1
|
||||
1 0.0683640 1.0000000
|
||||
P 1
|
||||
1 0.0091890 1.0000000
|
||||
D 1
|
||||
1 0.6271790 1.0000000
|
||||
D 1
|
||||
1 0.2358160 1.0000000
|
||||
D 1
|
||||
1 0.0886660 1.0000000
|
||||
D 1
|
||||
1 0.0296980 1.0000000
|
||||
F 1
|
||||
1 0.3952170 1.0000000
|
||||
F 1
|
||||
1 0.1467980 1.0000000
|
||||
F 1
|
||||
1 0.0552910 1.0000000
|
||||
G 1
|
||||
1 0.3239900 1.0000000
|
||||
G 1
|
||||
1 0.1443600 1.0000000
|
||||
|
||||
TIN
|
||||
S 11
|
||||
1 38.4899420 0.0001220
|
||||
2 24.2856410 -0.0006380
|
||||
3 15.3232850 0.0025740
|
||||
4 9.6683900 -0.0108040
|
||||
5 6.1003740 0.0552060
|
||||
6 3.8490960 -0.2612420
|
||||
7 2.4286290 0.7008960
|
||||
8 1.5323690 -0.6044690
|
||||
9 0.9668650 -0.2359100
|
||||
10 0.6100540 -0.1507990
|
||||
11 0.1866400 0.5652490
|
||||
S 1
|
||||
1 0.3849200 1.0000000
|
||||
S 1
|
||||
1 0.0444900 1.0000000
|
||||
S 1
|
||||
1 0.0920920 1.0000000
|
||||
S 1
|
||||
1 0.0124370 1.0000000
|
||||
P 7
|
||||
1 60.2212000 0.0000420
|
||||
2 27.5393180 -0.0002100
|
||||
3 12.5938050 0.0009210
|
||||
4 5.7591810 -0.0056980
|
||||
5 2.6336890 0.0451000
|
||||
6 1.2043930 -0.1728060
|
||||
7 0.2244350 0.3889450
|
||||
P 1
|
||||
1 0.5507720 1.0000000
|
||||
P 1
|
||||
1 0.0396340 1.0000000
|
||||
P 1
|
||||
1 0.0951810 1.0000000
|
||||
P 1
|
||||
1 0.0146980 1.0000000
|
||||
D 1
|
||||
1 0.2938450 1.0000000
|
||||
D 1
|
||||
1 0.1610550 1.0000000
|
||||
D 1
|
||||
1 0.0882730 1.0000000
|
||||
D 1
|
||||
1 0.0444880 1.0000000
|
||||
F 1
|
||||
1 0.4556300 1.0000000
|
||||
F 1
|
||||
1 0.1767360 1.0000000
|
||||
F 1
|
||||
1 0.0738380 1.0000000
|
||||
G 1
|
||||
1 0.3591600 1.0000000
|
||||
G 1
|
||||
1 0.1751010 1.0000000
|
||||
|
||||
ANTIMONY
|
||||
S 11
|
||||
1 134.4073070 -0.0000050
|
||||
2 78.1665010 0.0001560
|
||||
3 45.4588520 -0.0006210
|
||||
4 26.4372480 0.0020130
|
||||
5 15.3749620 -0.0061710
|
||||
6 8.9415300 0.0238200
|
||||
7 5.2000750 -0.1121760
|
||||
8 3.0241780 0.3682080
|
||||
9 1.7587540 -0.3713390
|
||||
10 1.0228290 -0.3157270
|
||||
11 0.5948410 0.0000160
|
||||
S 1
|
||||
1 0.0598450 1.0000000
|
||||
S 1
|
||||
1 0.2706150 1.0000000
|
||||
S 1
|
||||
1 0.1285220 1.0000000
|
||||
S 1
|
||||
1 0.0244390 1.0000000
|
||||
P 7
|
||||
1 53.7217630 0.0000530
|
||||
2 25.4683320 -0.0002790
|
||||
3 12.0739880 0.0012910
|
||||
4 5.7240180 -0.0084230
|
||||
5 2.7136340 0.0629900
|
||||
6 1.2864750 -0.2177580
|
||||
7 0.2681730 0.4242890
|
||||
P 1
|
||||
1 0.6098900 1.0000000
|
||||
P 1
|
||||
1 0.0500490 1.0000000
|
||||
P 1
|
||||
1 0.1174810 1.0000000
|
||||
P 1
|
||||
1 0.0182360 1.0000000
|
||||
D 1
|
||||
1 0.8023570 1.0000000
|
||||
D 1
|
||||
1 0.3301090 1.0000000
|
||||
D 1
|
||||
1 0.1358150 1.0000000
|
||||
D 1
|
||||
1 0.0512360 1.0000000
|
||||
F 1
|
||||
1 0.5423170 1.0000000
|
||||
F 1
|
||||
1 0.2149260 1.0000000
|
||||
F 1
|
||||
1 0.0890460 1.0000000
|
||||
G 1
|
||||
1 0.4148900 1.0000000
|
||||
G 1
|
||||
1 0.1854140 1.0000000
|
||||
|
||||
TELLURIUM
|
||||
S 12
|
||||
1 356.2703560 0.0000780
|
||||
2 200.2259260 -0.0001580
|
||||
3 112.5280860 0.0004070
|
||||
4 63.2414120 -0.0005760
|
||||
5 35.5420260 0.0013890
|
||||
6 19.9748170 -0.0026460
|
||||
7 11.2259580 0.0089500
|
||||
8 6.3090510 -0.0437500
|
||||
9 3.5457220 0.1842070
|
||||
10 1.9927150 -0.1940200
|
||||
11 1.1199170 -0.3627430
|
||||
12 0.0680180 0.1275080
|
||||
S 1
|
||||
1 0.3022750 1.0000000
|
||||
S 1
|
||||
1 0.6333530 1.0000000
|
||||
S 1
|
||||
1 0.1455260 1.0000000
|
||||
S 1
|
||||
1 0.0497320 1.0000000
|
||||
P 8
|
||||
1 30.8220740 0.0001610
|
||||
2 17.3592880 -0.0011280
|
||||
3 9.7769170 0.0062950
|
||||
4 5.5064540 -0.0359990
|
||||
5 3.1012880 0.1493110
|
||||
6 1.7466750 -0.2489380
|
||||
7 0.9837440 -0.0648310
|
||||
8 0.0443650 0.0829350
|
||||
P 1
|
||||
1 0.1981350 1.0000000
|
||||
P 1
|
||||
1 0.4038890 1.0000000
|
||||
P 1
|
||||
1 0.0951630 1.0000000
|
||||
P 1
|
||||
1 0.0320360 1.0000000
|
||||
D 1
|
||||
1 0.9647710 1.0000000
|
||||
D 1
|
||||
1 0.3941280 1.0000000
|
||||
D 1
|
||||
1 0.1610090 1.0000000
|
||||
D 1
|
||||
1 0.0628290 1.0000000
|
||||
F 1
|
||||
1 0.5924370 1.0000000
|
||||
F 1
|
||||
1 0.2287610 1.0000000
|
||||
F 1
|
||||
1 0.1042840 1.0000000
|
||||
G 1
|
||||
1 0.4281190 1.0000000
|
||||
G 1
|
||||
1 0.2102630 1.0000000
|
||||
|
||||
IODINE
|
||||
S 11
|
||||
1 208.3634160 0.0000170
|
||||
2 117.8734120 0.0000430
|
||||
3 66.6822490 -0.0002200
|
||||
4 37.7228610 0.0008860
|
||||
5 21.3402260 -0.0029400
|
||||
6 12.0723940 0.0131530
|
||||
7 6.8294820 -0.0737860
|
||||
8 3.8635110 0.2725530
|
||||
9 2.1856300 -0.2496550
|
||||
10 1.2364340 -0.4287590
|
||||
11 0.0775970 0.1220050
|
||||
S 1
|
||||
1 0.3405190 1.0000000
|
||||
S 1
|
||||
1 0.6858370 1.0000000
|
||||
S 1
|
||||
1 0.1656200 1.0000000
|
||||
S 1
|
||||
1 0.0581080 1.0000000
|
||||
P 7
|
||||
1 9.5386090 0.0019140
|
||||
2 5.9554680 -0.0213810
|
||||
3 3.7183190 0.0942320
|
||||
4 2.3215470 -0.0995310
|
||||
5 1.4494670 -0.1457100
|
||||
6 0.9049800 -0.0001730
|
||||
7 0.0496780 0.0744090
|
||||
P 1
|
||||
1 0.2183660 1.0000000
|
||||
P 1
|
||||
1 0.4373980 1.0000000
|
||||
P 1
|
||||
1 0.1059870 1.0000000
|
||||
P 1
|
||||
1 0.0376530 1.0000000
|
||||
D 1
|
||||
1 1.0796940 1.0000000
|
||||
D 1
|
||||
1 0.4488510 1.0000000
|
||||
D 1
|
||||
1 0.1865970 1.0000000
|
||||
D 1
|
||||
1 0.0747970 1.0000000
|
||||
F 1
|
||||
1 0.7012160 1.0000000
|
||||
F 1
|
||||
1 0.2728500 1.0000000
|
||||
F 1
|
||||
1 0.1507360 1.0000000
|
||||
G 1
|
||||
1 0.4798740 1.0000000
|
||||
G 1
|
||||
1 0.2442490 1.0000000
|
||||
|
||||
|
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user