diff --git a/configure b/configure index e8c22483..d2915a5e 100755 --- a/configure +++ b/configure @@ -20,6 +20,7 @@ export CC=gcc 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" EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.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" @@ -348,11 +349,20 @@ EOF execute << EOF cd "\${QP_ROOT}"/external tar --gunzip --extract --file ezfio.tar.gz + rm -f ezfio.tar.gz rm -rf ezfio mv EZFIO-* ezfio EOF + 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 diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst index 9d3510c3..92cae3f4 100644 --- a/data/basis/00_README.rst +++ b/data/basis/00_README.rst @@ -1,278 +1,12 @@ -# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal +Install in this directory 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/ +The `install.sh` script proposed in this directory will try to download and +install the MolSSI-BSE / basis_set_exchange database, and provide a few common +basis sets. - - -# ; vim::nowrap diff --git a/data/basis/3-21++g b/data/basis/3-21++g deleted file mode 100644 index e70eb11d..00000000 --- a/data/basis/3-21++g +++ /dev/null @@ -1,466 +0,0 @@ -HYDROGEN -S 2 - 1 5.4471780 0.1562850 - 2 0.8245470 0.9046910 -S 1 - 1 0.1831920 1.0000000 -S 1 - 1 0.0360000 1.0000000 - -LITHIUM -S 3 - 1 36.8382000 0.0696686 - 2 5.4817200 0.3813460 - 3 1.1132700 0.6817020 -S 2 - 1 0.5402050 -0.2631270 - 2 0.1022550 1.1433900 -P 2 - 1 0.5402050 0.1615460 - 2 0.1022550 0.9156630 -S 1 - 1 0.0285650 1.0000000 -P 1 - 1 0.0285650 1.0000000 -S 1 - 1 0.0074000 1.0000000 -P 1 - 1 0.0074000 1.0000000 - -BERYLLIUM -S 3 - 1 71.8876000 0.0644263 - 2 10.7289000 0.3660960 - 3 2.2220500 0.6959340 -S 2 - 1 1.2954800 -0.4210640 - 2 0.2688810 1.2240700 -P 2 - 1 1.2954800 0.2051320 - 2 0.2688810 0.8825280 -S 1 - 1 0.0773500 1.0000000 -P 1 - 1 0.0773500 1.0000000 -S 1 - 1 0.0207000 1.0000000 -P 1 - 1 0.0207000 1.0000000 - -BORON -S 3 - 1 116.4340000 0.0629605 - 2 17.4314000 0.3633040 - 3 3.6801600 0.6972550 -S 2 - 1 2.2818700 -0.3686620 - 2 0.4652480 1.1994400 -P 2 - 1 2.2818700 0.2311520 - 2 0.4652480 0.8667640 -S 1 - 1 0.1243280 1.0000000 -P 1 - 1 0.1243280 1.0000000 -S 1 - 1 0.0315000 1.0000000 -P 1 - 1 0.0315000 1.0000000 - -CARBON -S 3 - 1 172.2560000 0.0617669 - 2 25.9109000 0.3587940 - 3 5.5333500 0.7007130 -S 2 - 1 3.6649800 -0.3958970 - 2 0.7705450 1.2158400 -P 2 - 1 3.6649800 0.2364600 - 2 0.7705450 0.8606190 -S 1 - 1 0.1958570 1.0000000 -P 1 - 1 0.1958570 1.0000000 -S 1 - 1 0.0438000 1.0000000 -P 1 - 1 0.0438000 1.0000000 - -NITROGEN -S 3 - 1 242.7660000 0.0598657 - 2 36.4851000 0.3529550 - 3 7.8144900 0.7065130 -S 2 - 1 5.4252200 -0.4133010 - 2 1.1491500 1.2244200 -P 2 - 1 5.4252200 0.2379720 - 2 1.1491500 0.8589530 -S 1 - 1 0.2832050 1.0000000 -P 1 - 1 0.2832050 1.0000000 -S 1 - 1 0.0639000 1.0000000 -P 1 - 1 0.0639000 1.0000000 - -OXYGEN -S 3 - 1 322.0370000 0.0592394 - 2 48.4308000 0.3515000 - 3 10.4206000 0.7076580 -S 2 - 1 7.4029400 -0.4044530 - 2 1.5762000 1.2215600 -P 2 - 1 7.4029400 0.2445860 - 2 1.5762000 0.8539550 -S 1 - 1 0.3736840 1.0000000 -P 1 - 1 0.3736840 1.0000000 -S 1 - 1 0.0845000 1.0000000 -P 1 - 1 0.0845000 1.0000000 - -FLUORINE -S 3 - 1 413.8010000 0.0585483 - 2 62.2446000 0.3493080 - 3 13.4340000 0.7096320 -S 2 - 1 9.7775900 -0.4073270 - 2 2.0861700 1.2231400 -P 2 - 1 9.7775900 0.2466800 - 2 2.0861700 0.8523210 -S 1 - 1 0.4823830 1.0000000 -P 1 - 1 0.4823830 1.0000000 -S 1 - 1 0.1076000 1.0000000 -P 1 - 1 0.1076000 1.0000000 - -NEON -S 3 - 1 515.7240000 0.0581430 - 2 77.6538000 0.3479510 - 3 16.8136000 0.7107140 -S 2 - 1 12.4830000 -0.4099220 - 2 2.6645100 1.2243100 -P 2 - 1 12.4830000 0.2474600 - 2 2.6645100 0.8517430 -S 1 - 1 0.6062500 1.0000000 -P 1 - 1 0.6062500 1.0000000 -S 1 - 1 0.1300000 1.0000000 -P 1 - 1 0.1300000 1.0000000 - -SODIUM -S 3 - 1 547.6130000 0.0674911 - 2 82.0678000 0.3935050 - 3 17.6917000 0.6656050 -S 3 - 1 17.5407000 -0.1119370 - 2 3.7939800 0.2546540 - 3 0.9064410 0.8444170 -P 3 - 1 17.5407000 0.1282330 - 2 3.7939800 0.4715330 - 3 0.9064410 0.6042730 -S 2 - 1 0.5018240 -0.2196600 - 2 0.0609458 1.0891200 -P 2 - 1 0.5018240 0.0090665 - 2 0.0609458 0.9972020 -S 1 - 1 0.0244349 1.0000000 -P 1 - 1 0.0244349 1.0000000 -S 1 - 1 0.0076000 1.0000000 -P 1 - 1 0.0076000 1.0000000 - -MAGNESIUM -S 3 - 1 652.8410000 0.0675982 - 2 98.3805000 0.3917780 - 3 21.2996000 0.6666610 -S 3 - 1 23.3727000 -0.1102460 - 2 5.1995300 0.1841190 - 3 1.3150800 0.8963990 -P 3 - 1 23.3727000 0.1210140 - 2 5.1995300 0.4628100 - 3 1.3150800 0.6069070 -S 2 - 1 0.6113490 -0.3611010 - 2 0.1418410 1.2150500 -P 2 - 1 0.6113490 0.0242633 - 2 0.1418410 0.9866730 -S 1 - 1 0.0464011 1.0000000 -P 1 - 1 0.0464011 1.0000000 -S 1 - 1 0.0146000 1.0000000 -P 1 - 1 0.0146000 1.0000000 - -ALUMINUM -S 3 - 1 775.7370000 0.0668347 - 2 116.9520000 0.3890610 - 3 25.3326000 0.6694680 -S 3 - 1 29.4796000 -0.1079020 - 2 6.6331400 0.1462450 - 3 1.7267500 0.9237300 -P 3 - 1 29.4796000 0.1175740 - 2 6.6331400 0.4611740 - 3 1.7267500 0.6055350 -S 2 - 1 0.9461600 -0.3203270 - 2 0.2025060 1.1841200 -P 2 - 1 0.9461600 0.0519383 - 2 0.2025060 0.9726600 -S 1 - 1 0.0639088 1.0000000 -P 1 - 1 0.0639088 1.0000000 -S 1 - 1 0.0318000 1.0000000 -P 1 - 1 0.0318000 1.0000000 - -SILICON -S 3 - 1 910.6550000 0.0660823 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 -S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 -P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 -S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 -P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 -S 1 - 1 0.0933392 1.0000000 -P 1 - 1 0.0933392 1.0000000 -S 1 - 1 0.0331000 1.0000000 -P 1 - 1 0.0331000 1.0000000 - -PHOSPHORUS -S 3 - 1 1054.9000000 0.0655410 - 2 159.1950000 0.3840360 - 3 34.5304000 0.6745410 -S 3 - 1 44.2866000 -0.1021300 - 2 10.1019000 0.0815920 - 3 2.7399700 0.9697880 -P 3 - 1 44.2866000 0.1108510 - 2 10.1019000 0.4564950 - 3 2.7399700 0.6069360 -S 2 - 1 1.2186500 -0.3714950 - 2 0.3955460 1.2709900 -P 2 - 1 1.2186500 0.0915820 - 2 0.3955460 0.9349240 -S 1 - 1 0.1228110 1.0000000 -P 1 - 1 0.1228110 1.0000000 -S 1 - 1 0.0348000 1.0000000 -P 1 - 1 0.0348000 1.0000000 - -SULFUR -S 3 - 1 1210.6200000 0.0650070 - 2 182.7470000 0.3820400 - 3 39.6673000 0.6765450 -S 3 - 1 52.2236000 -0.1003100 - 2 11.9629000 0.0650880 - 3 3.2891100 0.9814550 -P 3 - 1 52.2236000 0.1096460 - 2 11.9629000 0.4576490 - 3 3.2891100 0.6042610 -S 2 - 1 1.2238400 -0.2860890 - 2 0.4573030 1.2280600 -P 2 - 1 1.2238400 0.1647770 - 2 0.4573030 0.8708550 -S 1 - 1 0.1422690 1.0000000 -P 1 - 1 0.1422690 1.0000000 -S 1 - 1 0.0405000 1.0000000 -P 1 - 1 0.0405000 1.0000000 - -CHLORINE -S 3 - 1 1376.4000000 0.0645827 - 2 207.8570000 0.3803630 - 3 45.1554000 0.6781900 -S 3 - 1 60.8014000 -0.0987639 - 2 13.9765000 0.0511338 - 3 3.8871000 0.9913370 -P 3 - 1 60.8014000 0.1085980 - 2 13.9765000 0.4586820 - 3 3.8871000 0.6019620 -S 2 - 1 1.3529900 -0.2224010 - 2 0.5269550 1.1825200 -P 2 - 1 1.3529900 0.2192160 - 2 0.5269550 0.8223210 -S 1 - 1 0.1667140 1.0000000 -P 1 - 1 0.1667140 1.0000000 -S 1 - 1 0.0483000 1.0000000 -P 1 - 1 0.0483000 1.0000000 - -ARGON -S 3 - 1 1553.7100000 0.0641707 - 2 234.6780000 0.3787970 - 3 51.0121000 0.6797520 -S 3 - 1 70.0453000 -0.0974661 - 2 16.1473000 0.0390569 - 3 4.5349200 0.9999160 -P 3 - 1 70.0453000 0.1076190 - 2 16.1473000 0.4595760 - 3 4.5349200 0.6000410 -S 2 - 1 1.5420900 -0.1768660 - 2 0.6072670 1.1469000 -P 2 - 1 1.5420900 0.2556870 - 2 0.6072670 0.7898420 -S 1 - 1 0.1953730 1.0000000 -P 1 - 1 0.1953730 1.0000000 -S 1 - 1 0.0600000 1.0000000 -P 1 - 1 0.0600000 1.0000000 - -POTASSIUM -S 3 - 1 1721.1755000 0.0648747 - 2 260.0163300 0.3808593 - 3 56.6245540 0.6773681 -S 3 - 1 71.5572000 -0.1093429 - 2 15.4389400 0.1130640 - 3 4.4745510 0.9462575 -P 3 - 1 71.5572000 0.1339654 - 2 15.4389400 0.5302673 - 3 4.4745510 0.5117992 -S 3 - 1 4.1212750 -0.2699730 - 2 1.1886210 0.3646323 - 3 0.3756740 0.8107533 -P 3 - 1 4.1212750 0.0199492 - 2 1.1886210 0.4340213 - 3 0.3756740 0.6453226 -S 2 - 1 0.2445770 -0.2688250 - 2 0.0389720 1.1289830 -P 2 - 1 0.2445770 0.0003081 - 2 0.0389720 0.9998787 -S 1 - 1 0.0160630 1.0000000 -P 1 - 1 0.0160630 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 1 0.0047000 1.0000000 - -CALCIUM -S 3 - 1 1915.4348000 0.0646240 - 2 289.5332400 0.3798380 - 3 63.1063520 0.6783290 -S 3 - 1 80.3974400 -0.1093030 - 2 17.3307500 0.1089000 - 3 5.0836240 0.9492770 -P 3 - 1 80.3974400 0.1354330 - 2 17.3307500 0.5372220 - 3 5.0836240 0.5018040 -S 3 - 1 4.7822290 -0.2816070 - 2 1.4625580 0.3410510 - 3 0.4792230 0.8381040 -P 3 - 1 4.7822290 0.0190090 - 2 1.4625580 0.4360380 - 3 0.4792230 0.6386710 -S 2 - 1 0.4396820 -0.2697050 - 2 0.0591300 1.1132930 -P 2 - 1 0.4396820 0.0003080 - 2 0.0591300 0.9998960 -S 1 - 1 0.0238970 1.0000000 -P 1 - 1 0.0238970 1.0000000 -S 1 - 1 0.0071000 1.0000000 -P 1 - 1 0.0071000 1.0000000 - - diff --git a/data/basis/3-21++g_star b/data/basis/3-21++g_star deleted file mode 100644 index a24a9cb9..00000000 --- a/data/basis/3-21++g_star +++ /dev/null @@ -1,241 +0,0 @@ -SODIUM -S 3 - 1 547.6130000 0.0674911 - 2 82.0678000 0.3935050 - 3 17.6917000 0.6656050 -S 3 - 1 17.5407000 -0.1119370 - 2 3.7939800 0.2546540 - 3 0.9064410 0.8444170 -P 3 - 1 17.5407000 0.1282330 - 2 3.7939800 0.4715330 - 3 0.9064410 0.6042730 -S 2 - 1 0.5018240 -0.2196600 - 2 0.0609458 1.0891200 -P 2 - 1 0.5018240 0.0090665 - 2 0.0609458 0.9972020 -S 1 - 1 0.0244349 1.0000000 -P 1 - 1 0.0244349 1.0000000 -S 1 - 1 0.0076000 1.0000000 -P 1 - 1 0.0076000 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -MAGNESIUM -S 3 - 1 652.8410000 0.0675982 - 2 98.3805000 0.3917780 - 3 21.2996000 0.6666610 -S 3 - 1 23.3727000 -0.1102460 - 2 5.1995300 0.1841190 - 3 1.3150800 0.8963990 -P 3 - 1 23.3727000 0.1210140 - 2 5.1995300 0.4628100 - 3 1.3150800 0.6069070 -S 2 - 1 0.6113490 -0.3611010 - 2 0.1418410 1.2150500 -P 2 - 1 0.6113490 0.0242633 - 2 0.1418410 0.9866730 -S 1 - 1 0.0464011 1.0000000 -P 1 - 1 0.0464011 1.0000000 -S 1 - 1 0.0146000 1.0000000 -P 1 - 1 0.0146000 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -ALUMINUM -S 3 - 1 775.7370000 0.0668347 - 2 116.9520000 0.3890610 - 3 25.3326000 0.6694680 -S 3 - 1 29.4796000 -0.1079020 - 2 6.6331400 0.1462450 - 3 1.7267500 0.9237300 -P 3 - 1 29.4796000 0.1175740 - 2 6.6331400 0.4611740 - 3 1.7267500 0.6055350 -S 2 - 1 0.9461600 -0.3203270 - 2 0.2025060 1.1841200 -P 2 - 1 0.9461600 0.0519383 - 2 0.2025060 0.9726600 -S 1 - 1 0.0639088 1.0000000 -P 1 - 1 0.0639088 1.0000000 -S 1 - 1 0.0318000 1.0000000 -P 1 - 1 0.0318000 1.0000000 -D 1 - 1 0.3250000 1.0000000 - -SILICON -S 3 - 1 910.6550000 0.0660823 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 -S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 -P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 -S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 -P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 -S 1 - 1 0.0933392 1.0000000 -P 1 - 1 0.0933392 1.0000000 -S 1 - 1 0.0331000 1.0000000 -P 1 - 1 0.0331000 1.0000000 -D 1 - 1 0.4500000 1.0000000 - -PHOSPHORUS -S 3 - 1 1054.9000000 0.0655410 - 2 159.1950000 0.3840360 - 3 34.5304000 0.6745410 -S 3 - 1 44.2866000 -0.1021300 - 2 10.1019000 0.0815920 - 3 2.7399700 0.9697880 -P 3 - 1 44.2866000 0.1108510 - 2 10.1019000 0.4564950 - 3 2.7399700 0.6069360 -S 2 - 1 1.2186500 -0.3714950 - 2 0.3955460 1.2709900 -P 2 - 1 1.2186500 0.0915820 - 2 0.3955460 0.9349240 -S 1 - 1 0.1228110 1.0000000 -P 1 - 1 0.1228110 1.0000000 -S 1 - 1 0.0348000 1.0000000 -P 1 - 1 0.0348000 1.0000000 -D 1 - 1 0.5500000 1.0000000 - -SULFUR -S 3 - 1 1210.6200000 0.0650070 - 2 182.7470000 0.3820400 - 3 39.6673000 0.6765450 -S 3 - 1 52.2236000 -0.1003100 - 2 11.9629000 0.0650880 - 3 3.2891100 0.9814550 -P 3 - 1 52.2236000 0.1096460 - 2 11.9629000 0.4576490 - 3 3.2891100 0.6042610 -S 2 - 1 1.2238400 -0.2860890 - 2 0.4573030 1.2280600 -P 2 - 1 1.2238400 0.1647770 - 2 0.4573030 0.8708550 -S 1 - 1 0.1422690 1.0000000 -P 1 - 1 0.1422690 1.0000000 -S 1 - 1 0.0405000 1.0000000 -P 1 - 1 0.0405000 1.0000000 -D 1 - 1 0.6500000 1.0000000 - -CHLORINE -S 3 - 1 1376.4000000 0.0645827 - 2 207.8570000 0.3803630 - 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1 322.1246000 0.1488370 - 2 70.0904600 0.5919470 - 3 22.1764100 0.4221710 -S 3 - 1 23.9276300 -0.3024720 - 2 8.4751140 0.2700840 - 3 2.9429340 0.9159200 -P 3 - 1 23.9276300 0.0248370 - 2 8.4751140 0.4934780 - 3 2.9429340 0.5709830 -S 3 - 1 2.9409660 -0.3519850 - 2 0.8523560 0.4972550 - 3 0.3215370 0.7238600 -P 3 - 1 2.9409660 0.0097230 - 2 0.8523560 0.4983220 - 3 0.3215370 0.5650560 -S 2 - 1 0.3480420 -0.2851470 - 2 0.0481770 1.1209390 -P 2 - 1 0.3480420 0.0003080 - 2 0.0481770 0.9998930 -S 1 - 1 0.0218030 1.0000000 -P 1 - 1 0.0218030 1.0000000 -D 3 - 1 44.5661150 0.1451270 - 2 11.8814890 0.5130680 - 3 3.3875580 0.5676640 - -YTTRIUM -S 3 - 1 7646.4210000 0.0618910 - 2 1156.8630000 0.3702070 - 3 253.7152000 0.6877560 -S 3 - 1 341.8540000 -0.1119000 - 2 74.2098600 0.0868050 - 3 23.5135200 0.9667850 -P 3 - 1 341.8540000 0.1485720 - 2 74.2098600 0.5943070 - 3 23.5135200 0.4196040 -S 3 - 1 18.8626000 -1.4778730 - 2 16.4540500 1.3472590 - 3 3.4845000 1.0062310 -P 3 - 1 18.8626000 -0.7041410 - 2 16.4540500 1.0578620 - 3 3.4845000 0.7393820 -S 3 - 1 3.2217330 -0.3699580 - 2 1.0507050 0.4308640 - 3 0.3925920 0.8020870 -P 3 - 1 3.2217330 0.0024940 - 2 1.0507050 0.4537620 - 3 0.3925920 0.6130680 -S 2 - 1 0.4327640 -0.3464580 - 2 0.0570120 1.1327770 -P 2 - 1 0.4327640 -0.0013370 - 2 0.0570120 1.0004400 -S 1 - 1 0.0237540 1.0000000 -P 1 - 1 0.0237540 1.0000000 -D 3 - 1 50.3537500 0.1367960 - 2 13.5307800 0.5019060 - 3 3.9449960 0.5788600 -D 2 - 1 1.5301370 0.3384030 - 2 0.6300670 0.7293290 -D 1 - 1 0.2165880 1.0000000 - -ZIRCONIUM -S 3 - 1 8084.5920000 0.0615780 - 2 1221.6680000 0.3693990 - 3 267.6917000 0.6887280 -S 3 - 1 361.0212000 -0.1119070 - 2 78.3049500 0.0858400 - 3 24.8452300 0.9675130 -P 3 - 1 361.0212000 0.1487620 - 2 78.3049500 0.5965690 - 3 24.8452300 0.4167850 -S 3 - 1 20.0062800 -1.5443490 - 2 17.5741500 1.4095960 - 3 3.7429850 1.0093490 -P 3 - 1 20.0062800 -0.7568480 - 2 17.5741500 1.1120900 - 3 3.7429850 0.7368020 -S 3 - 1 3.5547880 -0.3793870 - 2 1.1789920 0.4232850 - 3 0.4446970 0.8140680 -P 3 - 1 3.5547880 0.0025990 - 2 1.1789920 0.4599760 - 3 0.4446970 0.6058490 -S 2 - 1 0.5050490 -0.3295120 - 2 0.0621160 1.1207090 -P 2 - 1 0.5050490 -0.0012490 - 2 0.0621160 1.0003840 -S 1 - 1 0.0255800 1.0000000 -P 1 - 1 0.0255800 1.0000000 -D 3 - 1 54.7232300 0.1348240 - 2 14.7741600 0.5005540 - 3 4.3589610 0.5787820 -D 2 - 1 1.8628420 0.2850320 - 2 0.6433130 0.7972070 -D 1 - 1 0.1993950 1.0000000 - -NIOBIUM -S 3 - 1 8466.5170000 0.0618040 - 2 1281.2610000 0.3698050 - 3 281.2311000 0.6880790 -S 3 - 1 379.4729000 -0.1121060 - 2 82.3358900 0.0865030 - 3 26.2224800 0.9670570 -P 3 - 1 379.4729000 0.1496670 - 2 82.3358900 0.5987180 - 3 26.2224800 0.4132380 -S 3 - 1 21.1629400 -1.5551310 - 2 18.5897800 1.4179390 - 3 4.0099810 1.0106200 -P 3 - 1 21.1629400 -0.7554620 - 2 18.5897800 1.1139660 - 3 4.0099810 0.7327670 -S 3 - 1 3.8363750 -0.3891040 - 2 1.3033250 0.4349700 - 3 0.4934310 0.8115900 -P 3 - 1 3.8363750 0.0032900 - 2 1.3033250 0.4716450 - 3 0.4934310 0.5936990 -S 2 - 1 0.5723730 -0.3156090 - 2 0.0682030 1.1140470 -P 2 - 1 0.5723730 -0.0011330 - 2 0.0682030 1.0003380 -S 1 - 1 0.0271570 1.0000000 -P 1 - 1 0.0271570 1.0000000 -D 3 - 1 59.0121900 0.1337100 - 2 16.0127900 0.5000390 - 3 4.7771850 0.5775380 -D 2 - 1 1.9704430 0.3106810 - 2 0.6619350 0.7800690 -D 1 - 1 0.2059970 1.0000000 - -MOLYBDENUM -S 3 - 1 8899.4910000 0.0617060 - 2 1346.7640000 0.3694540 - 3 295.6352000 0.6884340 -S 3 - 1 399.3139000 -0.1121440 - 2 86.5935600 0.0860110 - 3 27.6390400 0.9674330 -P 3 - 1 399.3139000 0.1500660 - 2 86.5935600 0.6007690 - 3 27.6390400 0.4103860 -S 3 - 1 22.5029200 -1.4223060 - 2 19.4917100 1.2841850 - 3 4.2781800 1.0108660 -P 3 - 1 22.5029200 -0.6680660 - 2 19.4917100 1.0303460 - 3 4.2781800 0.7283480 -S 3 - 1 4.1630210 -0.3964230 - 2 1.4353050 0.4370790 - 3 0.5437820 0.8148460 -P 3 - 1 4.1630210 0.0029630 - 2 1.4353050 0.4791470 - 3 0.5437820 0.5864870 -S 2 - 1 0.6318010 -0.3033620 - 2 0.0732580 1.1084130 -P 2 - 1 0.6318010 -0.0010790 - 2 0.0732580 1.0003130 -S 1 - 1 0.0280250 1.0000000 -P 1 - 1 0.0280250 1.0000000 -D 3 - 1 63.7804500 0.1317390 - 2 17.3735800 0.4985320 - 3 5.2307840 0.5781780 -D 2 - 1 2.2709370 0.3112640 - 2 0.7546530 0.7810340 -D 1 - 1 0.2351420 1.0000000 - -TECHNETIUM -S 3 - 1 9329.4820000 0.0617120 - 2 1412.5060000 0.3693370 - 3 310.2643000 0.6884720 -S 3 - 1 418.8175000 -0.1124030 - 2 91.2507800 0.0853180 - 3 29.1121200 0.9681770 -P 3 - 1 418.8175000 0.1500720 - 2 91.2507800 0.6000570 - 3 29.1121200 0.4109860 -S 3 - 1 25.9106400 -1.3804460 - 2 23.2677000 1.1979000 - 3 4.7070830 1.0526490 -P 3 - 1 25.9106400 -1.6552710 - 2 23.2677000 1.9860200 - 3 4.7070830 0.7290340 -S 3 - 1 4.4411380 -0.4041140 - 2 1.5956390 0.4398380 - 3 0.5955600 0.8219360 -P 3 - 1 4.4411380 0.0122910 - 2 1.5956390 0.4632070 - 3 0.5955600 0.5983830 -S 2 - 1 0.6738810 -0.2700030 - 2 0.0772410 1.0991500 -P 2 - 1 0.6738810 -0.0009200 - 2 0.0772410 1.0002640 -S 1 - 1 0.0286960 1.0000000 -P 1 - 1 0.0286960 1.0000000 -D 3 - 1 68.7837500 0.1296930 - 2 18.8038900 0.4966190 - 3 5.7052280 0.5795470 -D 2 - 1 2.5991640 0.3092190 - 2 0.8622760 0.7829060 -D 1 - 1 0.2706070 1.0000000 - -RUTHENIUM -S 3 - 1 9786.1610000 0.0616050 - 2 1481.4770000 0.3689820 - 3 325.4122000 0.6888450 -S 3 - 1 439.8665000 -0.1123910 - 2 95.7627300 0.0846940 - 3 30.6056600 0.9686380 -P 3 - 1 439.8665000 0.1503790 - 2 95.7627300 0.6019290 - 3 30.6056600 0.4084640 -S 3 - 1 27.2773700 -1.3955530 - 2 24.5108200 1.2108520 - 3 5.0089460 1.0540450 -P 3 - 1 27.2773700 -1.6686180 - 2 24.5108200 2.0027900 - 3 5.0089460 0.7251440 -S 3 - 1 4.7658120 -0.4103630 - 2 1.7345310 0.4480030 - 3 0.6466360 0.8198080 -P 3 - 1 4.7658120 0.0112740 - 2 1.7345310 0.4727030 - 3 0.6466360 0.5898430 -S 2 - 1 0.7406620 -0.2639660 - 2 0.0821710 1.0948570 -P 2 - 1 0.7406620 -0.0007620 - 2 0.0821710 1.0002120 -S 1 - 1 0.0300970 1.0000000 -P 1 - 1 0.0300970 1.0000000 -D 3 - 1 73.9833000 0.1277600 - 2 20.2814900 0.4951470 - 3 6.1942980 0.5806550 -D 2 - 1 2.8891080 0.3159940 - 2 0.9539610 0.7780660 -D 1 - 1 0.2958810 1.0000000 - 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1 482.4783000 -0.1126790 - 2 105.0590000 0.0846120 - 3 33.6814500 0.9687870 -P 3 - 1 482.4783000 0.1510790 - 2 105.0590000 0.6050920 - 3 33.6814500 0.4039800 -S 3 - 1 30.1865400 -1.4185470 - 2 27.1664200 1.2294440 - 3 5.6359340 1.0570830 -P 3 - 1 30.1865400 -1.7098170 - 2 27.1664200 2.0493080 - 3 5.6359340 0.7186300 -S 3 - 1 5.4753740 -0.4172610 - 2 1.9976040 0.4705880 - 3 0.7439300 0.8046360 -P 3 - 1 5.4753740 0.0115840 - 2 1.9976040 0.4974550 - 3 0.7439300 0.5655270 -S 2 - 1 0.8901630 -0.2784320 - 2 0.0928210 1.0930280 -P 2 - 1 0.8901630 -0.0012720 - 2 0.0928210 1.0003320 -S 1 - 1 0.0337740 1.0000000 -P 1 - 1 0.0337740 1.0000000 -D 3 - 1 84.2369100 0.1256430 - 2 23.2491900 0.4937200 - 3 7.1967600 0.5803430 -D 2 - 1 3.4730770 0.3281540 - 2 1.1480500 0.7680270 -D 1 - 1 0.3548110 1.0000000 - -SILVER -S 3 - 1 11190.7800000 0.0614950 - 2 1695.0770000 0.3684050 - 3 372.6752000 0.6893250 -S 3 - 1 504.6162000 -0.1126580 - 2 109.8718000 0.0840280 - 3 35.2951300 0.9692340 -P 3 - 1 504.6162000 0.1514800 - 2 109.8718000 0.6065140 - 3 35.2951300 0.4018300 -S 3 - 1 31.5687700 -1.4220280 - 2 28.3439700 1.2340980 - 3 5.9451270 1.0556830 -P 3 - 1 31.5687700 -1.6733660 - 2 28.3439700 2.0189760 - 3 5.9451270 0.7126890 -S 3 - 1 5.8002560 -0.4196170 - 2 2.1272560 0.4843500 - 3 0.7935510 0.7952030 -P 3 - 1 5.8002560 0.0143040 - 2 2.1272560 0.5071940 - 3 0.7935510 0.5539740 -S 2 - 1 0.9285440 -0.2523000 - 2 0.0972550 1.0873920 -P 2 - 1 0.9285440 -0.0014810 - 2 0.0972550 1.0003880 -S 1 - 1 0.0349330 1.0000000 -P 1 - 1 0.0349330 1.0000000 -D 3 - 1 89.9333500 0.1240160 - 2 24.8749600 0.4923830 - 3 7.7381910 0.5814970 -D 2 - 1 3.7965570 0.3314260 - 2 1.2566440 0.7651630 -D 1 - 1 0.3881330 1.0000000 - -CADMIUM -S 3 - 1 11686.0900000 0.0614270 - 2 1770.1110000 0.3681570 - 3 389.2090000 0.6895720 -S 3 - 1 527.6004000 -0.1125920 - 2 114.8329000 0.0832700 - 3 36.9582900 0.9697980 -P 3 - 1 527.6004000 0.1518050 - 2 114.8329000 0.6077600 - 3 36.9582900 0.3999630 -S 3 - 1 33.0154800 -1.4064710 - 2 29.5454300 1.2181560 - 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1 6.5723600 -0.4284830 - 2 2.5021580 0.4633640 - 3 0.9420250 0.8219680 -P 3 - 1 6.5723600 0.0109130 - 2 2.5021580 0.5036760 - 3 0.9420250 0.5581810 -S 2 - 1 1.0012210 -0.4364170 - 2 0.1659700 1.1898930 -P 2 - 1 1.0012210 0.0231630 - 2 0.1659700 0.9903310 -S 1 - 1 0.0543400 1.0000000 -P 1 - 1 0.0543400 1.0000000 -D 3 - 1 102.1735600 0.1205560 - 2 28.3946320 0.4884980 - 3 8.9248050 0.5850190 -D 3 - 1 4.5353640 0.2508570 - 2 1.5371480 0.5693110 - 3 0.4994920 0.3840640 - -TIN -S 3 - 1 12741.6740000 0.0611350 - 2 1928.4692000 0.3672930 - 3 423.8079700 0.6905450 -S 3 - 1 574.2875000 -0.1127460 - 2 124.9537000 0.0828630 - 3 40.3957600 0.9701510 -P 3 - 1 574.2875000 0.1525800 - 2 124.9537000 0.6110110 - 3 40.3957600 0.3951550 -S 3 - 1 48.8066200 -0.2824530 - 2 23.8358800 0.0660560 - 3 7.0482960 1.0819870 -P 3 - 1 48.8066200 -0.1509630 - 2 23.8358800 0.5399680 - 3 7.0482960 0.6604820 -S 3 - 1 6.9733780 -0.4340360 - 2 2.6930400 0.4610290 - 3 1.0259580 0.8285580 -P 3 - 1 6.9733780 0.0119510 - 2 2.6930400 0.5067190 - 3 1.0259580 0.5529110 -S 2 - 1 1.1314630 -0.5252080 - 2 0.2034090 1.2292260 -P 2 - 1 1.1314630 0.0210710 - 2 0.2034090 0.9905910 -S 1 - 1 0.0705640 1.0000000 -P 1 - 1 0.0705640 1.0000000 -D 3 - 1 108.0563000 0.1198240 - 2 30.1315760 0.4875910 - 3 9.5300360 0.5849870 -D 3 - 1 4.9626100 0.2529490 - 2 1.7120830 0.5727610 - 3 0.5771950 0.3690390 - -ANTIMONY -S 3 - 1 13289.3830000 0.0609840 - 2 2010.5218000 0.3668490 - 3 441.6981500 0.6910500 -S 3 - 1 598.8890000 -0.1127200 - 2 130.0385000 0.0826440 - 3 42.1328600 0.9702580 -P 3 - 1 598.8890000 0.1530670 - 2 130.0385000 0.6135970 - 3 42.1328600 0.3916990 -S 3 - 1 51.5133300 -0.2770430 - 2 24.4359500 0.0575030 - 3 7.4209310 1.0847030 -P 3 - 1 51.5133300 -0.1378700 - 2 24.4359500 0.5363550 - 3 7.4209310 0.6508680 -S 3 - 1 7.3142350 -0.4403810 - 2 2.8440530 0.4737340 - 3 1.1058550 0.8221350 -P 3 - 1 7.3142350 0.0153050 - 2 2.8440530 0.5160830 - 3 1.1058550 0.5387570 -S 2 - 1 1.2786370 -0.6016950 - 2 0.2412320 1.2586920 -P 2 - 1 1.2786370 0.0222530 - 2 0.2412320 0.9896430 -S 1 - 1 0.0866300 1.0000000 -P 1 - 1 0.0866300 1.0000000 -D 3 - 1 115.8095500 0.1166280 - 2 32.3058350 0.4834360 - 3 10.2503280 0.5901400 -D 3 - 1 5.4862100 0.2483660 - 2 1.9216200 0.5743150 - 3 0.6660630 0.3643040 - -TELLURIUM -S 3 - 1 13796.5600000 0.0610860 - 2 2088.8798000 0.3669630 - 3 459.3931900 0.6907940 -S 3 - 1 623.2631000 -0.1128200 - 2 135.3600000 0.0822520 - 3 44.0004800 0.9706010 -P 3 - 1 623.2631000 0.1534190 - 2 135.3600000 0.6149000 - 3 44.0004800 0.3895160 -S 3 - 1 54.1907800 -0.2744120 - 2 25.8203900 0.0518300 - 3 7.8095830 1.0876220 -P 3 - 1 54.1907800 -0.1433310 - 2 25.8203900 0.5391880 - 3 7.8095830 0.6522850 -S 3 - 1 7.7642170 -0.4467310 - 2 3.0439320 0.4694700 - 3 1.1992530 0.8298110 -P 3 - 1 7.7642170 0.0127460 - 2 3.0439320 0.5221230 - 3 1.1992530 0.5326610 -S 2 - 1 1.3403640 -0.5904700 - 2 0.2780880 1.2819680 -P 2 - 1 1.3403640 0.0255880 - 2 0.2780880 0.9871020 -S 1 - 1 0.0967260 1.0000000 -P 1 - 1 0.0967260 1.0000000 -D 3 - 1 121.4083000 0.1169140 - 2 34.0152170 0.4835560 - 3 10.8691380 0.5883860 -D 3 - 1 5.8031110 0.2601940 - 2 2.0580660 0.5797760 - 3 0.7328300 0.3405580 - -IODINE -S 3 - 1 14351.1860000 0.0610030 - 2 2173.0741000 0.3666400 - 3 477.8720500 0.6911310 -S 3 - 1 648.1887000 -0.1128510 - 2 140.3064000 0.0832280 - 3 45.6988000 0.9697520 -P 3 - 1 648.1887000 0.1541140 - 2 140.3064000 0.6194620 - 3 45.6988000 0.3837580 -S 3 - 1 56.6946900 -0.2736970 - 2 27.4887500 0.0465000 - 3 8.2090960 1.0915760 -P 3 - 1 56.6946900 -0.1523220 - 2 27.4887500 0.5437690 - 3 8.2090960 0.6561680 -S 3 - 1 8.1916790 -0.4508280 - 2 3.2445960 0.4632090 - 3 1.3004890 0.8386360 -P 3 - 1 8.1916790 0.0118700 - 2 3.2445960 0.5265250 - 3 1.3004890 0.5266080 -S 2 - 1 1.4513800 -0.6658520 - 2 0.3281030 1.3285840 -P 2 - 1 1.4513800 0.0275410 - 2 0.3281030 0.9851370 -S 1 - 1 0.1150760 1.0000000 -P 1 - 1 0.1150760 1.0000000 -D 3 - 1 128.0902600 0.1158640 - 2 35.9823780 0.4820490 - 3 11.5511160 0.5894450 -D 3 - 1 6.1461520 0.2681820 - 2 2.2209370 0.5800610 - 3 0.8099120 0.3262260 - -XENON -S 3 - 1 14902.2360000 0.0609970 - 2 2256.5383000 0.3666290 - 3 496.3731700 0.6911150 -S 3 - 1 673.6611000 -0.1129130 - 2 145.8491000 0.0829050 - 3 47.5770800 0.9700290 -P 3 - 1 673.6611000 0.1544270 - 2 145.8491000 0.6206170 - 3 47.5770800 0.3820040 -S 3 - 1 59.1675200 -0.2739770 - 2 28.6115900 0.0455300 - 3 8.5965960 1.0925280 -P 3 - 1 59.1675200 -0.1518570 - 2 28.6115900 0.5471510 - 3 8.5965960 0.6519540 -S 3 - 1 8.6386760 -0.4558410 - 2 3.4628180 0.4617360 - 3 1.4010400 0.8442880 -P 3 - 1 8.6386760 0.0095850 - 2 3.4628180 0.5298190 - 3 1.4010400 0.5235980 -S 2 - 1 1.5784740 -0.7277720 - 2 0.3750810 1.3627970 -P 2 - 1 1.5784740 0.0280720 - 2 0.3750810 0.9842640 -S 1 - 1 0.1331790 1.0000000 -P 1 - 1 0.1331790 1.0000000 -D 3 - 1 134.9133100 0.1150110 - 2 37.9563870 0.4815950 - 3 12.2274750 0.5896130 -D 3 - 1 6.6004930 0.2718840 - 2 2.3980510 0.5855570 - 3 0.8864820 0.3127460 - -CESIUM -S 3 - 1 15525.8660000 0.0607240 - 2 2349.0055000 0.3658420 - 3 516.2355500 0.6920470 -S 3 - 1 687.5050500 -0.1102130 - 2 67.1911570 0.7272030 - 3 27.9920030 0.3401430 -S 3 - 1 60.1681880 -0.2753150 - 2 10.8686940 0.8901280 - 3 4.7407050 0.2648630 -S 3 - 1 9.8871630 -0.3688270 - 2 2.3693430 0.8325820 - 3 1.1416760 0.3887890 -S 3 - 1 1.7690780 -0.3409420 - 2 0.3836200 0.7000970 - 3 0.1713060 0.4934520 -S 2 - 1 0.2118490 -0.2750220 - 2 0.0403240 0.1936040 -S 1 - 1 0.0170580 1.0000000 -P 3 - 1 1024.2833000 0.0791850 - 2 239.6488900 0.4199330 - 3 71.2555480 0.6432510 -P 3 - 1 139.4586400 -0.0331230 - 2 25.8108100 0.3891080 - 3 10.1394520 0.6790330 -P 3 - 1 4.3242440 0.3816690 - 2 1.9364150 0.5769760 - 3 0.8145050 0.1154050 -P 1 - 1 0.5945840 1.0000000 -P 1 - 1 0.2749920 1.0000000 -P 1 - 1 0.1115530 1.0000000 -D 3 - 1 144.0513900 0.1118300 - 2 40.5051460 0.4768350 - 3 13.0862440 0.5954170 -D 3 - 1 7.3715780 0.2537250 - 2 2.7248240 0.5788860 - 3 1.0266780 0.3325980 - - diff --git a/data/basis/3-21g_star b/data/basis/3-21g_star deleted file mode 100644 index f2203936..00000000 --- a/data/basis/3-21g_star +++ /dev/null @@ -1,209 +0,0 @@ -SODIUM -S 3 - 1 547.6130000 0.0674911 - 2 82.0678000 0.3935050 - 3 17.6917000 0.6656050 -S 3 - 1 17.5407000 -0.1119370 - 2 3.7939800 0.2546540 - 3 0.9064410 0.8444170 -P 3 - 1 17.5407000 0.1282330 - 2 3.7939800 0.4715330 - 3 0.9064410 0.6042730 -S 2 - 1 0.5018240 -0.2196600 - 2 0.0609458 1.0891200 -P 2 - 1 0.5018240 0.0090665 - 2 0.0609458 0.9972020 -S 1 - 1 0.0244349 1.0000000 -P 1 - 1 0.0244349 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -MAGNESIUM -S 3 - 1 652.8410000 0.0675982 - 2 98.3805000 0.3917780 - 3 21.2996000 0.6666610 -S 3 - 1 23.3727000 -0.1102460 - 2 5.1995300 0.1841190 - 3 1.3150800 0.8963990 -P 3 - 1 23.3727000 0.1210140 - 2 5.1995300 0.4628100 - 3 1.3150800 0.6069070 -S 2 - 1 0.6113490 -0.3611010 - 2 0.1418410 1.2150500 -P 2 - 1 0.6113490 0.0242633 - 2 0.1418410 0.9866730 -S 1 - 1 0.0464011 1.0000000 -P 1 - 1 0.0464011 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -ALUMINUM -S 3 - 1 775.7370000 0.0668347 - 2 116.9520000 0.3890610 - 3 25.3326000 0.6694680 -S 3 - 1 29.4796000 -0.1079020 - 2 6.6331400 0.1462450 - 3 1.7267500 0.9237300 -P 3 - 1 29.4796000 0.1175740 - 2 6.6331400 0.4611740 - 3 1.7267500 0.6055350 -S 2 - 1 0.9461600 -0.3203270 - 2 0.2025060 1.1841200 -P 2 - 1 0.9461600 0.0519383 - 2 0.2025060 0.9726600 -S 1 - 1 0.0639088 1.0000000 -P 1 - 1 0.0639088 1.0000000 -D 1 - 1 0.3250000 1.0000000 - -SILICON -S 3 - 1 910.6550000 0.0660823 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 -S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 -P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 -S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 -P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 -S 1 - 1 0.0933392 1.0000000 -P 1 - 1 0.0933392 1.0000000 -D 1 - 1 0.4500000 1.0000000 - -PHOSPHORUS -S 3 - 1 1054.9000000 0.0655410 - 2 159.1950000 0.3840360 - 3 34.5304000 0.6745410 -S 3 - 1 44.2866000 -0.1021300 - 2 10.1019000 0.0815920 - 3 2.7399700 0.9697880 -P 3 - 1 44.2866000 0.1108510 - 2 10.1019000 0.4564950 - 3 2.7399700 0.6069360 -S 2 - 1 1.2186500 -0.3714950 - 2 0.3955460 1.2709900 -P 2 - 1 1.2186500 0.0915820 - 2 0.3955460 0.9349240 -S 1 - 1 0.1228110 1.0000000 -P 1 - 1 0.1228110 1.0000000 -D 1 - 1 0.5500000 1.0000000 - -SULFUR -S 3 - 1 1210.6200000 0.0650070 - 2 182.7470000 0.3820400 - 3 39.6673000 0.6765450 -S 3 - 1 52.2236000 -0.1003100 - 2 11.9629000 0.0650880 - 3 3.2891100 0.9814550 -P 3 - 1 52.2236000 0.1096460 - 2 11.9629000 0.4576490 - 3 3.2891100 0.6042610 -S 2 - 1 1.2238400 -0.2860890 - 2 0.4573030 1.2280600 -P 2 - 1 1.2238400 0.1647770 - 2 0.4573030 0.8708550 -S 1 - 1 0.1422690 1.0000000 -P 1 - 1 0.1422690 1.0000000 -D 1 - 1 0.6500000 1.0000000 - -CHLORINE -S 3 - 1 1376.4000000 0.0645827 - 2 207.8570000 0.3803630 - 3 45.1554000 0.6781900 -S 3 - 1 60.8014000 -0.0987639 - 2 13.9765000 0.0511338 - 3 3.8871000 0.9913370 -P 3 - 1 60.8014000 0.1085980 - 2 13.9765000 0.4586820 - 3 3.8871000 0.6019620 -S 2 - 1 1.3529900 -0.2224010 - 2 0.5269550 1.1825200 -P 2 - 1 1.3529900 0.2192160 - 2 0.5269550 0.8223210 -S 1 - 1 0.1667140 1.0000000 -P 1 - 1 0.1667140 1.0000000 -D 1 - 1 0.7500000 1.0000000 - -ARGON -S 3 - 1 1553.7100000 0.0641707 - 2 234.6780000 0.3787970 - 3 51.0121000 0.6797520 -S 3 - 1 70.0453000 -0.0974661 - 2 16.1473000 0.0390569 - 3 4.5349200 0.9999160 -P 3 - 1 70.0453000 0.1076190 - 2 16.1473000 0.4595760 - 3 4.5349200 0.6000410 -S 2 - 1 1.5420900 -0.1768660 - 2 0.6072670 1.1469000 -P 2 - 1 1.5420900 0.2556870 - 2 0.6072670 0.7898420 -S 1 - 1 0.1953730 1.0000000 -P 1 - 1 0.1953730 1.0000000 -D 1 - 1 0.8500000 1.0000000 - - diff --git a/data/basis/3-21gsp b/data/basis/3-21gsp deleted file mode 100644 index 285d9833..00000000 --- a/data/basis/3-21gsp +++ /dev/null @@ -1,335 +0,0 @@ -HYDROGEN -S 2 - 1 4.50036231 0.15631167 - 2 0.68128924 0.90466909 -S 1 - 1 0.15137639 1.0000000 - -HELIUM -S 2 - 1 13.62310172 0.17525420 - 2 1.99894370 0.89346310 -S 1 - 1 0.38294258 1.0000000 - -LITHIUM -S 3 - 1 261.70980712 0.02718392 - 2 39.38599444 0.19946919 - 3 8.90009112 0.84471834 -S 2 - 1 2.4055052 0.5668080 - 2 0.7056404 0.4969321 -P 2 - 1 2.4055052 -0.0003168 - 2 0.7056404 1.0002034 -S 1 - 1 0.0477987 1.0000000 -P 1 - 1 0.0477987 1.0000000 - -BERYLLIUM -S 3 - 1 503.79744442 0.02656239 - 2 75.82361701 0.19608914 - 3 17.18781371 0.84744314 -S 2 - 1 4.7133022 0.5525236 - 2 1.4188020 0.5089785 -P 2 - 1 4.7133022 -0.0093932 - 2 1.4188020 1.0061113 -S 1 - 1 0.1045489 1.0000000 -P 1 - 1 0.1045489 1.0000000 - -BORON -S 3 - 1 338.23459961 0.03374414 - 2 50.98058060 0.23775108 - 3 11.39060370 0.81212145 -S 2 - 1 0.5671686 0.2264994 - 2 0.1423699 0.8250854 -P 2 - 1 0.5671686 0.4391700 - 2 0.1423699 0.6809589 -S 1 - 1 3.0318278 1.0000000 -P 1 - 1 3.0318278 1.0000000 - -CARBON -S 3 - 1 499.24042249 0.03330322 - 2 75.25419194 0.23617745 - 3 16.86538669 0.81336259 -S 2 - 1 0.8973948 0.2400857 - 2 0.2174677 0.8160376 -P 2 - 1 0.8973948 0.4621468 - 2 0.2174677 0.6652910 -S 1 - 1 4.5266045 1.0000000 -P 1 - 1 4.5266045 1.0000000 - -NITROGEN -S 3 - 1 693.92431602 0.03294106 - 2 104.60302038 0.23480293 - 3 23.49023698 0.81448223 -S 2 - 1 1.2906896 0.2487678 - 2 0.3074229 0.8099703 -P 2 - 1 1.2906896 0.4766938 - 2 0.3074229 0.6545521 -S 1 - 1 6.3345667 1.0000000 -P 1 - 1 6.3345667 1.0000000 - -OXYGEN -S 3 - 1 910.10034975 0.03280967 - 2 137.19711335 0.23422391 - 3 30.85279077 0.81490980 -S 2 - 1 1.7288589 0.2738966 - 2 0.3995477 0.7911244 -P 2 - 1 1.7288589 0.4815575 - 2 0.3995477 0.6544786 -S 1 - 1 8.3506598 1.0000000 -P 1 - 1 8.3506598 1.0000000 - -FLUORINE -S 3 - 1 1162.26781448 0.03263225 - 2 175.21411023 0.23347259 - 3 39.44340117 0.81551836 -S 2 - 1 0.5074697 0.7810006 - 2 2.2356275 0.2875295 -P 2 - 1 0.5074697 0.6514899 - 2 2.2356275 0.4876855 -S 1 - 1 10.6990817 1.0000000 -P 1 - 1 10.6990817 1.0000000 - -NEON -S 3 - 1 1451.46006052 0.03243674 - 2 218.80907282 0.23265762 - 3 49.29660639 0.81620225 -S 2 - 1 0.6313923 0.7759737 - 2 2.8144747 0.2945506 -P 2 - 1 0.6313923 0.6484726 - 2 2.8144747 0.4928525 -S 1 - 1 13.3889540 1.0000000 -P 1 - 1 13.3889540 1.0000000 - -SODIUM -S 3 - 1 7320.01017255 0.02330366 - 2 1099.21475690 0.17562017 - 3 248.47102766 0.86488331 -S 3 - 1 68.1051728 0.3540283 - 2 20.8661276 0.5735751 - 3 6.4946014 0.1673502 -P 3 - 1 68.1051728 0.0462077 - 2 20.8661276 0.2134710 - 3 6.4946014 0.8276304 -S 2 - 1 2.0250827 0.5518979 - 2 0.6063515 0.5101106 -P 2 - 1 2.0250827 0.6104457 - 2 0.6063515 0.4887760 -S 1 - 1 0.0420443 1.0000000 -P 1 - 1 0.0420443 1.0000000 - -MAGNESIUM -S 3 - 1 9468.12001271 0.02306231 - 2 1421.53310401 0.17358024 - 3 321.28960847 0.86656933 -S 3 - 1 88.0806445 0.3278306 - 2 27.0170116 0.5707361 - 3 8.5871857 0.1985993 -P 3 - 1 88.0806445 0.0456736 - 2 27.0170116 0.2108545 - 3 8.5871857 0.8281090 -S 2 - 1 2.7439323 0.4841054 - 2 0.8579011 0.5735537 -P 2 - 1 2.7439323 0.6090629 - 2 0.8579011 0.4838957 -S 1 - 1 0.0720620 1.0000000 -P 1 - 1 0.0720620 1.0000000 - -ALUMINUM -S 3 - 1 11793.72923854 0.02289401 - 2 1770.45604036 0.17213922 - 3 400.06339907 0.86776492 -S 3 - 1 109.6400702 0.3105346 - 2 33.6478488 0.5666240 - 3 10.8373747 0.2211995 -P 3 - 1 109.6400702 0.0451815 - 2 33.6478488 0.2092805 - 3 10.8373747 0.8284277 -S 2 - 1 3.5254310 0.4406920 - 2 1.1426148 0.6125828 -P 2 - 1 3.5254310 0.6117759 - 2 1.1426148 0.4758892 -S 1 - 1 0.1132940 1.0000000 -P 1 - 1 0.1132940 1.0000000 - -SILICON -S 3 - 1 13955.62828382 0.02280973 - 2 2094.81304780 0.17143469 - 3 473.12990622 0.86836878 -S 3 - 1 129.4740398 0.3061627 - 2 39.6916235 0.5663350 - 3 12.8265855 0.2259984 -P 3 - 1 129.4740398 0.0228097 - 2 39.6916235 0.2097172 - 3 12.8265855 0.8279136 -S 2 - 1 4.2220107 0.4376679 - 2 1.4174756 0.6125188 -P 2 - 1 4.2220107 0.6281427 - 2 1.4174756 0.4536954 -S 1 - 1 0.1638884 1.0000000 -P 1 - 1 0.1638884 1.0000000 - -PHOSPHORUS -S 3 - 1 15151.94544206 0.02286522 - 2 2274.34114677 0.17211413 - 3 513.08292993 0.86787870 -S 3 - 1 139.8203604 0.3270060 - 2 42.6622982 0.5743894 - 3 13.5916282 0.1952971 -P 3 - 1 139.8203604 0.0228652 - 2 42.6622982 0.2145737 - 3 13.5916282 0.8251566 -S 2 - 1 4.4731734 0.5288481 - 2 1.5583886 0.5196746 -P 2 - 1 4.4731734 0.6843779 - 2 1.5583886 0.3881232 -S 1 - 1 0.2203438 1.0000000 -P 1 - 1 0.2203438 1.0000000 - -SULFUR -S 3 - 1 12715.98885260 0.02351515 - 2 1909.10567091 0.17838697 - 3 429.10047704 0.86294128 -S 3 - 1 115.2856604 0.4539866 - 2 34.5442995 0.5613456 - 3 10.4321074 0.0647941 -P 3 - 1 115.2856604 0.0508694 - 2 34.5442995 0.2501660 - 3 10.4321074 0.7988686 -S 2 - 1 0.7834588 0.1604044 - 2 0.2143250 0.8748423 -P 2 - 1 0.7834588 0.3429796 - 2 0.2143250 0.7527595 -S 1 - 1 3.2298061 1.0000000 -P 1 - 1 3.2298061 1.0000000 - -CHLORINE -S 3 - 1 14500.35608106 0.02344138 - 2 2176.80649430 0.17792925 - 3 488.98549689 0.86335580 -S 3 - 1 131.1386603 0.4530395 - 2 39.2194217 0.5631736 - 3 11.8894499 0.0636309 -P 3 - 1 131.1386603 0.0509077 - 2 39.2194217 0.2500132 - 3 11.8894499 0.7986268 -S 2 - 1 0.8699623 0.2313082 - 2 0.2462718 0.8137426 -P 2 - 1 0.8699623 0.3970012 - 2 0.2462718 0.7022388 -S 1 - 1 3.7221385 1.0000000 -P 1 - 1 3.7221385 1.0000000 - -ARGON -S 3 - 1 16573.92190582 0.02334667 - 2 2487.85495144 0.17728956 - 3 558.59858877 0.86391334 -S 3 - 1 149.6098098 0.4474468 - 2 44.6949256 0.5662798 - 3 13.6070650 0.0667210 -P 3 - 1 149.6098098 0.0505754 - 2 44.6949256 0.2494461 - 3 13.6070650 0.7988248 -S 2 - 1 1.0080542 0.2633373 - 2 0.2877699 0.7855456 -P 2 - 1 1.0080542 0.4261746 - 2 0.2877699 0.6751394 -S 1 - 1 4.3095468 1.0000000 -P 1 - 1 4.3095468 1.0000000 - - diff --git a/data/basis/4-22gsp b/data/basis/4-22gsp deleted file mode 100644 index 61a9f8be..00000000 --- a/data/basis/4-22gsp +++ /dev/null @@ -1,401 +0,0 @@ -HYDROGEN -S 2 - 1 13.01072961 0.13140985 - 2 1.96226117 0.92113973 -S 2 - 1 0.44453873 0.52276833 - 2 0.12194975 0.54767537 - -HELIUM -S 2 - 1 38.35494849 0.14069699 - 2 5.76890973 0.91521787 -S 2 - 1 1.23994099 0.51813571 - 2 0.29757820 0.56557984 - -LITHIUM -S 4 - 1 6.22125269 0.78078507 - 2 22.26326619 0.24241842 - 3 97.91236393 0.05071977 - 4 651.92839884 0.00665110 -S 2 - 1 0.6332111 0.4493916 - 2 1.9317406 0.6032110 -P 2 - 1 0.6332111 0.9782011 - 2 1.9317406 0.0311949 -S 2 - 1 0.0724516 0.5053142 - 2 0.0281069 0.5343244 -P 2 - 1 0.0724516 0.5607442 - 2 0.0281069 0.5041073 - -BERYLLIUM -S 4 - 1 1281.42397277 0.00638749 - 2 192.45605825 0.04892235 - 3 43.77835437 0.23614153 - 4 12.28075755 0.78695107 -S 2 - 1 3.8605221 0.5829254 - 2 1.2886152 0.4686491 -P 2 - 1 3.8605221 0.0490595 - 2 1.2886152 0.9651129 -S 2 - 1 0.1803211 0.4747599 - 2 0.0590865 0.5785516 -P 2 - 1 0.1803211 0.6556898 - 2 0.0590865 0.4276269 - -BORON -S 4 - 1 14.79897262 0.77662984 - 2 53.13843475 0.24686659 - 3 233.85790611 0.05163985 - 4 1556.51868555 0.00681146 -S 2 - 1 4.5729469 0.7318617 - 2 1.4651351 0.3145084 -P 2 - 1 4.5729469 0.2130000 - 2 1.4651351 0.8427725 -S 2 - 1 0.3951872 0.4119663 - 2 0.1115842 0.6519406 -P 2 - 1 0.3951872 0.5213535 - 2 0.1115842 0.5875077 - -CARBON -S 4 - 1 2324.66403640 0.00663675 - 2 349.22183834 0.05032142 - 3 79.30064261 0.24296909 - 4 22.00625885 0.78100128 -S 2 - 1 2.0355583 0.2977252 - 2 6.7042043 0.7508876 -P 2 - 1 2.0355583 0.8331265 - 2 6.7042043 0.2307614 -S 2 - 1 0.1660944 0.6202031 - 2 0.5944799 0.4464955 -P 2 - 1 0.1660944 0.5650697 - 2 0.5944799 0.5457846 - -NITROGEN -S 4 - 1 3386.19941553 0.00641147 - 2 508.59363913 0.04868181 - 3 115.40912068 0.23762421 - 4 31.91269701 0.78678387 -S 2 - 1 2.8366964 0.3040602 - 2 9.6071525 0.7472116 -P 2 - 1 2.8366964 0.8351146 - 2 9.6071525 0.2312800 -S 2 - 1 0.2325638 0.6084392 - 2 0.8408824 0.4597622 -P 2 - 1 0.2325638 0.5526279 - 2 0.8408824 0.5597836 - -OXYGEN -S 4 - 1 4530.85789482 0.00629477 - 2 680.44844407 0.04781525 - 3 154.30182625 0.23478343 - 4 42.51652760 0.78995730 -S 2 - 1 12.6632599 0.7578720 - 2 3.6103608 0.2949348 -P 2 - 1 12.6632599 0.2311675 - 2 3.6103608 0.8382198 -S 2 - 1 1.0750598 0.5134954 - 2 0.2913296 0.5580519 -P 2 - 1 1.0750598 0.5643707 - 2 0.2913296 0.5510987 - -FLUORINE -S 4 - 1 5968.40531277 0.00615808 - 2 896.22492628 0.04681854 - 3 203.09522485 0.23139253 - 4 55.77547708 0.79364873 -S 2 - 1 4.6027811 0.2970974 - 2 16.4624365 0.7573727 -P 2 - 1 4.6027811 0.8412919 - 2 16.4624365 0.2293523 -S 2 - 1 0.3637554 0.5353187 - 2 1.3640929 0.5379498 -P 2 - 1 0.3637554 0.5474636 - 2 1.3640929 0.5704022 - -NEON -S 4 - 1 7685.45939082 0.79717471 - 2 1153.90851265 0.22813533 - 3 261.31379877 0.04587396 - 4 71.53455115 0.00602839 -S 2 - 1 20.9439475 0.7532955 - 2 5.7822049 0.3027628 -P 2 - 1 20.9439475 0.2271806 - 2 5.7822049 0.8440254 -S 2 - 1 1.7042004 0.5484446 - 2 0.4490377 0.5259749 -P 2 - 1 1.7042004 0.5753751 - 2 0.4490377 0.5442607 - -SODIUM -S 4 - 1 59005.87155763 0.00473939 - 2 8843.17387951 0.03779888 - 3 2008.73059640 0.19013983 - 4 561.94736148 0.83239318 -S 4 - 1 176.5722672 0.1226989 - 2 60.1103246 0.3167733 - 3 21.9587185 0.4707106 - 4 8.2902129 0.2096890 -P 4 - 1 176.5722672 0.0136228 - 2 60.1103246 0.0559976 - 3 21.9587185 0.2458706 - 4 8.2902129 0.7716632 -S 3 - 1 3.1369111 0.1587859 - 2 1.1623525 0.7083180 - 3 0.4171313 0.1868763 -P 3 - 1 3.1369111 0.4099224 - 2 1.1623525 0.4832793 - 3 0.4171313 0.2477755 -S 1 - 1 0.0416068 1.0000000 -P 1 - 1 0.0416068 1.0000000 - -MAGNESIUM -S 4 - 1 72842.35243521 0.00470575 - 2 10916.45507428 0.03764326 - 3 2479.23513566 0.18879433 - 4 692.83977420 0.83367701 -S 4 - 1 217.0903788 0.1188871 - 2 73.6784602 0.3113488 - 3 26.8830790 0.4717284 - 4 10.1758059 0.2178335 -P 4 - 1 217.0903788 0.0133111 - 2 73.6784602 0.0555474 - 3 26.8830790 0.2461046 - 4 10.1758059 0.7715388 -S 3 - 1 3.8880574 0.1453501 - 2 1.4842146 0.7266953 - 3 0.5645307 0.1744478 -P 3 - 1 3.8880574 0.4284675 - 2 1.4842146 0.4810072 - 3 0.5645307 0.2179877 -S 1 - 1 0.0708322 1.0000000 -P 1 - 1 0.0708322 1.0000000 - -ALUMINUM -S 4 - 1 62847.68542369 0.00475706 - 2 9420.16948493 0.03784895 - 3 2138.10104481 0.19058192 - 4 595.28581279 0.83227640 -S 4 - 1 184.4777021 0.1703426 - 2 61.5733733 0.4072904 - 3 22.1491792 0.4473109 - 4 7.8443532 0.0886034 -P 4 - 1 184.4777021 0.0148341 - 2 61.5733733 0.0588009 - 3 22.1491792 0.2651506 - 4 7.8443532 0.7596923 -S 2 - 1 2.8455438 0.5718592 - 2 1.0270284 0.4732452 -P 2 - 1 2.8455438 0.6363301 - 2 1.0270284 0.4352139 -S 2 - 1 0.1999730 0.4559291 - 2 0.0642240 0.5986403 -P 2 - 1 0.1999730 0.4834448 - 2 0.0642240 0.6057942 - -SILICON -S 4 - 1 77268.41073923 0.00471727 - 2 11581.04064378 0.03765241 - 3 2628.14424648 0.18908175 - 4 731.10993167 0.83369708 -S 4 - 1 226.1265206 0.1610288 - 2 75.3450220 0.3941669 - 3 27.0908642 0.4578323 - 4 9.6842061 0.1016937 -P 4 - 1 226.1265206 0.0143163 - 2 75.3450220 0.0581309 - 3 27.0908642 0.2628431 - 4 9.6842061 0.7612441 -S 2 - 1 3.5630530 0.5334106 - 2 1.3210938 0.5098776 -P 2 - 1 3.5630530 0.6397580 - 2 1.3210938 0.4280609 -S 2 - 1 0.2954805 0.4421500 - 2 0.0929931 0.6137126 -P 2 - 1 0.2954805 0.5146211 - 2 0.0929931 0.5784446 - -PHOSPHORUS -S 4 - 1 92357.70879877 0.00468580 - 2 13842.04110935 0.03749475 - 3 3140.72424901 0.18789116 - 4 872.93283981 0.83483671 -S 4 - 1 269.4195861 0.1551819 - 2 89.5849593 0.3860613 - 3 32.1873117 0.4639498 - 4 11.5763431 0.1101390 -P 4 - 1 269.4195861 0.0139519 - 2 89.5849593 0.0577296 - 3 32.1873117 0.2615857 - 4 11.5763431 0.7620385 -S 2 - 1 4.3027893 0.5134948 - 2 1.6297293 0.5280782 -P 2 - 1 4.3027893 0.6477859 - 2 1.6297293 0.4168122 -S 2 - 1 0.4006409 0.4350584 - 2 0.1255322 0.6209085 -P 2 - 1 0.4006409 0.5381355 - 2 0.1255322 0.5559010 - -SULFUR -S 4 - 1 105207.77721164 0.00466626 - 2 15767.60700913 0.03738270 - 3 3576.84913332 0.18716417 - 4 992.96958124 0.83557729 -S 4 - 1 305.5446294 0.1563136 - 2 101.2488590 0.3900735 - 3 36.3191855 0.4627498 - 4 13.0656717 0.1057229 -P 4 - 1 305.5446294 0.0138950 - 2 101.2488590 0.0581229 - 3 36.3191855 0.2632335 - 4 13.0656717 0.7604021 -S 2 - 1 4.8771489 0.5422624 - 2 1.8794445 0.4978607 -P 2 - 1 4.8771489 0.6744959 - 2 1.8794445 0.3860830 -S 2 - 1 0.4998451 0.4784587 - 2 0.1519600 0.5816080 -P 2 - 1 0.4998451 0.5649462 - 2 0.1519600 0.5333847 - -CHLORINE -S 4 - 1 117980.86046310 0.00465032 - 2 17681.61590091 0.03728028 - 3 4010.11959383 0.18659505 - 4 1111.87202959 0.83618135 -S 4 - 1 341.0574740 0.1588526 - 2 112.6038045 0.3965106 - 3 40.3147357 0.4599213 - 4 14.4871015 0.0989003 -P 4 - 1 341.0574740 0.0138855 - 2 112.6038045 0.0586718 - 3 40.3147357 0.2651769 - 4 14.4871015 0.7585583 -S 2 - 1 5.4173765 0.5836808 - 2 2.1070388 0.4551476 -P 2 - 1 5.4173765 0.7052671 - 2 2.1070388 0.3515798 -S 2 - 1 0.6031114 0.5091668 - 2 0.1819077 0.5521544 -P 2 - 1 0.6031114 0.5920643 - 2 0.1819077 0.5068226 - -ARGON -S 4 - 1 131046.47324332 0.00463624 - 2 19639.52538669 0.03718266 - 3 4453.13641931 0.18611062 - 4 1233.16552904 0.83671117 -S 4 - 1 377.0737869 0.1619051 - 2 124.0361793 0.4037553 - 3 44.3153241 0.4562757 - 4 15.9007400 0.0914914 -P 4 - 1 377.0737869 0.0138856 - 2 124.0361793 0.0592987 - 3 44.3153241 0.2670314 - 4 15.9007400 0.7567962 -S 2 - 1 5.9481629 0.6304498 - 2 2.3138920 0.4070714 -P 2 - 1 5.9481629 0.7371651 - 2 2.3138920 0.3163721 -S 2 - 1 0.7074051 0.4777357 - 2 0.2141649 0.5248880 -P 2 - 1 0.7074051 0.6193969 - 2 0.2141649 0.5361868 - - diff --git a/data/basis/4-31g b/data/basis/4-31g deleted file mode 100644 index 6ba317c5..00000000 --- a/data/basis/4-31g +++ /dev/null @@ -1,254 +0,0 @@ -HYDROGEN -S 3 - 1 18.7311370 0.0334946 - 2 2.8253944 0.2347269 - 3 0.6401217 0.8137573 -S 1 - 1 0.1612778 1.0000000 - -HELIUM -S 3 - 1 38.4216340 0.0237660 - 2 5.7780300 0.1546790 - 3 1.2417740 0.4696300 -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 - -BORON -S 4 - 1 330.7528500 0.0179942 - 2 49.8438650 0.1246937 - 3 11.1170540 0.4343354 - 4 2.9227243 0.5609794 -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 -S 1 - 1 0.1442192 1.0000000 -P 1 - 1 0.1442192 1.0000000 - -CARBON -S 4 - 1 486.9669300 0.0177258 - 2 73.3710940 0.1234787 - 3 16.4134580 0.4338754 - 4 4.3449836 0.5615042 -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 -S 1 - 1 0.1835578 1.0000000 -P 1 - 1 0.1835578 1.0000000 - -NITROGEN -S 4 - 1 671.2795000 0.0175982511 - 2 101.2017000 0.1228462410 - 3 22.6999700 0.4337821410 - 4 6.0406090 0.5614182170 -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 -S 1 - 1 0.2259640 1.0000000 -P 1 - 1 0.2259640 1.0000000 - -OXYGEN -S 4 - 1 883.2728600 0.0175506 - 2 133.1292800 0.1228292 - 3 29.9064080 0.4348836 - 4 7.9786772 0.5600108 -S 3 - 1 16.1944470 -0.1134010 - 2 3.7800860 -0.1772865 - 3 1.0709836 1.1504079 -P 3 - 1 16.1944470 0.0685453 - 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2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 -S 1 - 1 0.2700058 1.0000000 -P 1 - 1 0.2700058 1.0000000 -S 1 - 1 0.0845000 1.0000000 -P 1 - 1 0.0845000 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -FLUORINE -S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 -S 3 - 1 20.8479528 -0.1085070 - 2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 -P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 -S 1 - 1 0.3581514 1.0000000 -P 1 - 1 0.3581514 1.0000000 -S 1 - 1 0.1076000 1.0000000 -P 1 - 1 0.1076000 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -NEON -S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 -S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 -P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 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1 0.5500000 1.0000000 - -SULFUR -S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 -S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 -S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 -P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 -S 1 - 1 0.1171670 1.0000000 -P 1 - 1 0.1171670 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 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 -S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 -S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 -P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 -S 1 - 1 0.1426570 1.0000000 -P 1 - 1 0.1426570 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 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 -S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 -S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 -P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 -S 1 - 1 0.1738880 1.0000000 -P 1 - 1 0.1738880 1.0000000 -S 1 - 1 0.0600000 1.0000000 -P 1 - 1 0.0600000 1.0000000 -D 1 - 1 0.8500000 1.0000000 - -POTASSIUM -S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 -S 6 - 1 622.7625000 -0.0025030 - 2 147.8839000 -0.0331555 - 3 47.3273500 -0.1226387 - 4 17.5149500 0.0535364 - 5 6.9227220 0.6193860 - 6 2.7682770 0.4345878 -P 6 - 1 622.7625000 0.0040946 - 2 147.8839000 0.0314520 - 3 47.3273500 0.1351558 - 4 17.5149500 0.3390500 - 5 6.9227220 0.4629455 - 6 2.7682770 0.2242638 -S 6 - 1 11.8480200 0.0127769 - 2 4.0792110 0.2098767 - 3 1.7634810 -0.0030953 - 4 0.7889270 -0.5593884 - 5 0.3503870 -0.5134760 - 6 0.1463440 -0.0659803 -P 6 - 1 11.8480200 -0.0122138 - 2 4.0792110 -0.0069005 - 3 1.7634810 0.2007466 - 4 0.7889270 0.4281332 - 5 0.3503870 0.3970156 - 6 0.1463440 0.1104718 -S 3 - 1 0.7168010 -0.0523777 - 2 0.2337410 -0.2798503 - 3 0.0386750 1.1415470 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 -S 1 - 1 0.0165210 1.0000000 -P 1 - 1 0.0165210 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 1 0.0047000 1.0000000 -D 1 - 1 0.2000000 1.0000000 - -CALCIUM -S 6 - 1 35264.8600000 1.813501E-03 - 2 5295.5030000 1.388493E-02 - 3 1206.0200000 6.836162E-02 - 4 339.6839000 2.356188E-01 - 5 108.6264000 4.820639E-01 - 6 36.9210300 3.429819E-01 -S 6 - 1 706.3096000 0.0024482 - 2 167.8187000 0.0324150 - 3 53.8255800 0.1226219 - 4 20.0163800 -0.0431696 - 5 7.9702790 -0.6126995 - 6 3.2120590 -0.4487540 -P 6 - 1 706.3096000 0.0040204 - 2 167.8187000 0.0310060 - 3 53.8255800 0.1337279 - 4 20.0163800 0.3367983 - 5 7.9702790 0.4631281 - 6 3.2120590 0.2257532 -S 6 - 1 14.1951800 0.0108450 - 2 4.8808280 0.2088333 - 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2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 -P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 -S 1 - 1 0.3581514 1.0000000 -P 1 - 1 0.3581514 1.0000000 -S 1 - 1 0.1076000 1.0000000 -P 1 - 1 0.1076000 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -NEON -S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 -S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 -P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 -S 1 - 1 0.4458187 1.0000000 -P 1 - 1 0.4458187 1.0000000 -S 1 - 1 0.1300000 1.0000000 -P 1 - 1 0.1300000 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -SODIUM -S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 -S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 -S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 -P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 -S 1 - 1 0.0259544 1.0000000 -P 1 - 1 0.0259544 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 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 -S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 -S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 -P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 -S 1 - 1 0.0421061 1.0000000 -P 1 - 1 0.0421061 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 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 -S 6 - 1 239.6680000 -0.0029262 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.0046029 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 -S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.0014458 - 3 0.1600950 1.0927900 -P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 -S 1 - 1 0.0556577 1.0000000 -P 1 - 1 0.0556577 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 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 -S 6 - 1 292.7180000 -0.0027809 - 2 69.8731000 -0.0357146 - 3 22.3363000 -0.1149850 - 4 8.1503900 0.0935634 - 5 3.1345800 0.6030170 - 6 1.2254300 0.4189590 -P 6 - 1 292.7180000 0.0044383 - 2 69.8731000 0.0326679 - 3 22.3363000 0.1347210 - 4 8.1503900 0.3286780 - 5 3.1345800 0.4496400 - 6 1.2254300 0.2613720 -S 3 - 1 1.7273800 -0.2446300 - 2 0.5729220 0.0043157 - 3 0.2221920 1.0981800 -P 3 - 1 1.7273800 -0.0177951 - 2 0.5729220 0.2535390 - 3 0.2221920 0.8006690 -S 1 - 1 0.0778369 1.0000000 -P 1 - 1 0.0778369 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 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 -S 6 - 1 339.4780000 -0.0027822 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.0045646 - 2 81.0101000 0.0336936 - 3 25.8780000 0.1397550 - 4 9.4522100 0.3393620 - 5 3.6656600 0.4509210 - 6 1.4674600 0.2385860 -S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 -P 3 - 1 2.1562300 -0.0177653 - 2 0.7489970 0.2740580 - 3 0.2831450 0.7854210 -S 1 - 1 0.0998317 1.0000000 -P 1 - 1 0.0998317 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 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 -S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 -S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 -P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 -S 1 - 1 0.1171670 1.0000000 -P 1 - 1 0.1171670 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 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 -S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 -S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 -P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 -S 1 - 1 0.1426570 1.0000000 -P 1 - 1 0.1426570 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 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 -S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 -S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 -P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 -S 1 - 1 0.1738880 1.0000000 -P 1 - 1 0.1738880 1.0000000 -S 1 - 1 0.0600000 1.0000000 -P 1 - 1 0.0600000 1.0000000 -D 1 - 1 0.8500000 1.0000000 - -POTASSIUM -S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 -S 6 - 1 622.7625000 -0.0025030 - 2 147.8839000 -0.0331555 - 3 47.3273500 -0.1226387 - 4 17.5149500 0.0535364 - 5 6.9227220 0.6193860 - 6 2.7682770 0.4345878 -P 6 - 1 622.7625000 0.0040946 - 2 147.8839000 0.0314520 - 3 47.3273500 0.1351558 - 4 17.5149500 0.3390500 - 5 6.9227220 0.4629455 - 6 2.7682770 0.2242638 -S 6 - 1 11.8480200 0.0127769 - 2 4.0792110 0.2098767 - 3 1.7634810 -0.0030953 - 4 0.7889270 -0.5593884 - 5 0.3503870 -0.5134760 - 6 0.1463440 -0.0659803 -P 6 - 1 11.8480200 -0.0122138 - 2 4.0792110 -0.0069005 - 3 1.7634810 0.2007466 - 4 0.7889270 0.4281332 - 5 0.3503870 0.3970156 - 6 0.1463440 0.1104718 -S 3 - 1 0.7168010 -0.0523777 - 2 0.2337410 -0.2798503 - 3 0.0386750 1.1415470 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 -S 1 - 1 0.0165210 1.0000000 -P 1 - 1 0.0165210 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 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