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clean up basis sets

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Pierre-Francois Loos 2020-10-26 14:52:11 +01:00
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basis/00_README.rst
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# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal ${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 In addition, you can use the qp_basis tool to install new basis sets.
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

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!----------------------------------------------------------------------
! 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
basis/2zapa-nr-cv Normal file
View 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

2741
basis/3-21g
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967
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@ -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

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basis/4-31g
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@ -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 HYDROGEN
S 3 S 3
1 18.7311370 0.0334946 1 0.1873113696E+02 0.3349460434E-01
2 2.8253944 0.2347269 2 0.2825394365E+01 0.2347269535E+00
3 0.6401217 0.8137573 3 0.6401216923E+00 0.8137573261E+00
S 1 S 1
1 0.1612778 1.0000000 1 0.1612777588E+00 1.0000000
HELIUM HELIUM
S 3 S 3
1 38.4216340 0.0237660 1 0.3842163400E+02 0.4013973935E-01
2 5.7780300 0.1546790 2 0.5778030000E+01 0.2612460970E+00
3 1.2417740 0.4696300 3 0.1241774000E+01 0.7931846246E+00
S 1 S 1
1 0.2979640 1.0000000 1 0.2979640000E+00 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 BORON
S 4 S 4
1 330.7528500 0.0179942 1 0.3307528520E+03 0.1799417960E-01
2 49.8438650 0.1246937 2 0.4984386500E+02 0.1246937000E+00
3 11.1170540 0.4343354 3 0.1111705350E+02 0.4343353750E+00
4 2.9227243 0.5609794 4 0.2922724310E+01 0.5609793740E+00
S 3 S 3
1 5.6812646 -0.1303871 1 0.5681264621E+01 -0.1303870779E+00
2 1.4544046 -0.2514344 2 0.1454404593E+01 -0.2514343898E+00
3 0.4283786 1.2051292 3 0.4283785757E+00 0.1205129199E+01
P 3
1 5.6812646 0.0637429
2 1.4544046 0.2761331
3 0.4283786 0.7773866
S 1 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 P 1
1 0.1442192 1.0000000 1 0.1442191733E+00 0.1000000000E+01
CARBON CARBON
S 4 S 4
1 486.9669300 0.0177258 1 0.4869669280E+03 0.1772582290E-01
2 73.3710940 0.1234787 2 0.7337109420E+02 0.1234778670E+00
3 16.4134580 0.4338754 3 0.1641345790E+02 0.4338754000E+00
4 4.3449836 0.5615042 4 0.4344983560E+01 0.5615041970E+00
S 3 S 3
1 8.6735253 -0.1213837 1 0.8673525310E+01 -0.1213837487E+00
2 2.0966193 -0.2273385 2 0.2096619260E+01 -0.2273384975E+00
3 0.6046513 1.1851739 3 0.6046513290E+00 0.1185173917E+01
P 3
1 8.6735253 0.0635454
2 2.0966193 0.2982678
3 0.6046513 0.7621032
S 1 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 P 1
1 0.1835578 1.0000000 1 0.1835578298E+00 0.1000000000E+01
NITROGEN NITROGEN
S 4 S 4
1 671.2795000 0.0175982511 1 0.6712795030E+03 0.1759825111E-01
2 101.2017000 0.1228462410 2 0.1012016620E+03 0.1228462411E+00
3 22.6999700 0.4337821410 3 0.2269996590E+02 0.4337821414E+00
4 6.0406090 0.5614182170 4 0.6040609000E+01 0.5614182175E+00
S 3 S 3
1 12.3935997 -0.1174893 1 0.1239359972E+02 -0.1174892991E+00
2 2.9223828 -0.2139940 2 0.2922382831E+01 -0.2139940162E+00
3 0.8325281 1.1745021 3 0.8325280768E+00 0.1174502111E+01
P 3
1 12.3935997 0.0640203
2 2.9223828 0.3112026
3 0.8325281 0.7527482
S 1 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 P 1
1 0.2259640 1.0000000 1 0.2259641730E+00 0.1000000000E+01
OXYGEN OXYGEN
S 4 S 4
1 883.2728600 0.0175506 1 0.8832728600E+03 0.1755062799E-01
2 133.1292800 0.1228292 2 0.1331292800E+03 0.1228292230E+00
3 29.9064080 0.4348836 3 0.2990640790E+02 0.4348835838E+00
4 7.9786772 0.5600108 4 0.7978677160E+01 0.5600108038E+00
S 3 S 3
1 16.1944470 -0.1134010 1 0.1619444664E+02 -0.1134010029E+00
2 3.7800860 -0.1772865 2 0.3780086022E+01 -0.1772864659E+00
3 1.0709836 1.1504079 3 0.1070983575E+01 0.1150407929E+01
P 3
1 16.1944470 0.0685453
2 3.7800860 0.3312254
3 1.0709836 0.7346079
S 1 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 P 1
1 0.2838798 1.0000000 1 0.2838798407E+00 0.1000000000E+01
FLUORINE FLUORINE
S 4 S 4
1 1126.1630000 0.0174758 1 0.1126162690E+04 0.1747576090E-01
2 169.7432000 0.1225230 2 0.1697431570E+03 0.1225230890E+00
3 38.1815100 0.4349990 3 0.3818151120E+02 0.4349985020E+00
4 10.2120400 0.5598120 4 0.1021203590E+02 0.5598121670E+00
S 3 S 3
1 21.4953700 -0.1110570 1 0.2149536670E+02 -0.1110570795E+00
2 4.9897780 -0.1683220 2 0.4989777570E+01 -0.1683221018E+00
3 1.4035740 1.1436260 3 0.1403573860E+01 0.1143625555E+01
P 3
1 21.4953700 0.0698880
2 4.9897780 0.3393880
3 1.4035740 0.7279590
S 1 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 P 1
1 0.3730318 1.0000000 1 0.3730318350E+00 0.1000000000E+01
NEON NEON
S 4 S 4
1 1397.9321000 0.017423805 1 0.1397932080E+04 0.1742380540E-01
2 210.7697800 0.122272745 2 0.2107697810E+03 0.1222727450E+00
3 47.4672570 0.435014232 3 0.4746725690E+02 0.4350142320E+00
4 12.7226260 0.559714642 4 0.1272262630E+02 0.5597146420E+00
S 3 S 3
1 27.2130330 -0.1096094 1 0.2721303320E+02 -0.1096094387E+00
2 6.2941344 -0.1641249 2 0.6294134350E+01 -0.1641248895E+00
3 1.7600513 1.1401516 3 0.1760051250E+01 0.1140151586E+01
P 3
1 27.2130330 0.0704403
2 6.2941344 0.3439930
3 1.7600513 0.7245150
S 1 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 P 1
1 0.4618670 1.0000000 1 0.4618669920E+00 0.1000000000E+01
PHOSPHORUS PHOSPHORUS
S 4 S 4
1 3018.6718000 0.0185213137 1 0.3018671780E+04 0.1852131372E-01
2 455.1271210 0.129904864 2 0.4551271210E+03 0.1299048642E+00
3 102.3147300 0.455100288 3 0.1023147300E+03 0.4551002886E+00
4 27.61784730 0.533131861 4 0.2761784730E+02 0.5331318617E+00
S 4 S 4
1 114.4294010 -0.0247503 1 0.1144294010E+03 -0.2475029613E-01
2 26.5822959 -0.1350925 2 0.2658229590E+02 -0.1350924601E+00
3 7.8718889 0.2277361 3 0.7871888900E+01 0.2277360802E+00
4 2.4878572 0.8755931 4 0.2487857250E+01 0.8755931169E+00
P 4
1 114.4294010 0.0274140
2 26.5822959 0.1690791
3 7.8718889 0.4691021
4 2.4878572 0.5181531
S 3 S 3
1 50.7506190 -0.0451192 1 0.5075061900E+02 -0.4511922338E-01
2 1.6728624 -0.8504730 2 0.1672862420E+01 -0.8504729971E+00
3 0.6210974 1.5962858 3 0.6210974120E+00 0.1596285863E+01
P 3
1 50.7506190 0.0037791
2 1.6728624 -0.0463438
3 0.6210974 1.0339443
S 1 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 P 1
1 0.1670160 1.0000000 1 0.1670160070E+00 0.1000000000E+01
SULFUR SULFUR
S 4 S 4
1 3442.1244000 0.0184921 1 0.3442124410E+04 0.1849212362E-01
2 518.9131000 0.1298220 2 0.5189131000E+03 0.1298220221E+00
3 116.6909000 0.4550418 3 0.1166909030E+03 0.4550417874E+00
4 31.5716470 0.5330084 4 0.3157164720E+02 0.5330083565E+00
S 4 S 4
1 127.4405800 -0.0272646 1 0.1274405760E+03 -0.2726461062E-01
2 29.7476670 -0.1424834 2 0.2974766730E+02 -0.1424834151E+00
3 8.8346642 0.2597043 3 0.8834664280E+01 0.2597043522E+00
4 2.8173898 0.8525473 4 0.2817389820E+01 0.8525472955E+00
P 4
1 127.4405800 0.0291520
2 29.7476670 0.1779597
3 8.8346642 0.4836237
4 2.8173898 0.4942553
S 3 S 3
1 3.7291854 -0.2775315 1 0.3729185370E+01 -0.2775315250E+00
2 1.4067702 -0.4576435 2 0.1406770170E+01 -0.4576434583E+00
3 0.5481100 1.4316843 3 0.5481099690E+00 0.1431684280E+01
P 3
1 3.7291854 -0.0337509
2 1.4067702 0.1457110
3 0.5481100 0.8982887
S 1 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 P 1
1 0.1703809 1.0000000 1 0.1703809050E+00 0.1000000000E+01
CHLORINE CHLORINE
S 4 S 4
1 3910.3026000 0.0183794 1 0.3910302690E+04 0.1837943112E-01
2 589.5518000 0.1291401 2 0.5895518070E+03 0.1291401232E+00
3 132.5939200 0.4540448 3 0.1325939240E+03 0.4540448906E+00
4 35.9035420 0.5344394 4 0.3590354250E+02 0.5344394367E+00
S 4 S 4
1 147.7653500 -0.0267433 1 0.1477653530E+03 -0.2674332303E-01
2 34.5060750 -0.1446911 2 0.3450607530E+02 -0.1446911822E+00
3 10.2864710 0.2517035 3 0.1028647150E+02 0.2517035693E+00
4 3.3111473 0.8598203 4 0.3311147380E+01 0.8598203819E+00
P 4
1 147.7653500 0.0288645
2 34.5060750 0.1779647
3 10.2864710 0.4869998
4 3.3111473 0.4890184
S 3 S 3
1 4.2802849 -0.2703963 1 0.4280284910E+01 -0.2703962754E+00
2 1.6410167 -0.3416297 2 0.1641016670E+01 -0.3416297195E+00
3 0.6144785 1.3500245 3 0.6144785030E+00 0.1350024482E+01
P 3
1 4.2802849 -0.0367028
2 1.6410167 0.1918492
3 0.6144785 0.8643376
S 1 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 P 1
1 0.1956594 1.0000000 1 0.1956594110E+00 0.1000000000E+01
$END

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@ -1,59 +1,73 @@
!----------------------------------------------------------------------
! 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 HYDROGEN
S 3 S 3
1 33.8650000 0.0254938 1 33.86500 0.0254938
2 5.0947900 0.1903730 2 5.094790 0.190373
3 1.1587900 0.8521610 3 1.158790 0.852161
S 1 S 1
1 0.3258400 1.0000000 1 0.325840 1.000000
S 1 S 1
1 0.1027410 1.0000000 1 0.102741 1.000000
P 1 P 1
1 1.5000000 1.0000000 1 1.5000000 1.0000000
P 1 P 1
1 0.3750000 1.0000000 1 0.3750000 1.0000000
D 1 D 1
1 1.0000000 1.0000000 1 1.0000 1.000000
HELIUM HELIUM
S 3 S 3
1 98.1243000 0.0287452 1 98.12430 0.0287452
2 14.7689000 0.2080610 2 14.76890 0.208061
3 3.3188300 0.8376350 3 3.318830 0.837635
S 1 S 1
1 0.8740470 1.0000000 1 0.874047 1.000000
S 1 S 1
1 0.2445640 1.0000000 1 0.244564 1.000000
P 1 P 1
1 1.5000000 1.0000000 1 1.5000000 1.0000000
P 1 P 1
1 0.3750000 1.0000000 1 0.3750000 1.0000000
D 1 D 1
1 2.0000000 1.0000000 1 2.0000 1.000000
LITHIUM LITHIUM
S 6 S 6
1 900.4600000 0.00228704 1 900.4600 0.00228704
2 134.4330000 0.0176350 2 134.4330 0.0176350
3 30.4365000 0.0873434 3 30.43650 0.0873434
4 8.6263900 0.2809770 4 8.626390 0.2809770
5 2.4833200 0.6587410 5 2.483320 0.6587410
6 0.3031790 0.1187120 6 0.303179 0.118712
S 3 S 3
1 4.8689000 0.0933293 1 4.868900 0.0933293
2 0.8569240 0.9430450 2 0.856924 0.9430450
3 0.2432270 -0.0027983 3 0.243227 -0.00279827
S 1
1 0.0635070 1.000000
S 1
1 0.0243683 1.000000
P 3 P 3
1 4.8689000 0.0327661 1 4.868900 0.0327661
2 0.8569240 0.1597920 2 0.856924 0.1597920
3 0.2432270 0.8856670 3 0.243227 0.8856670
S 1
1 0.0635070 1.0000000
P 1 P 1
1 0.0635070 1.0000000 1 0.0635070 1.000000
S 1
1 0.0243683 1.0000000
P 1 P 1
1 0.0243683 1.0000000 1 0.0243683 1.000000
D 1 D 1
1 0.4000000 1.0000000 1 0.4000000 1.0000000
D 1 D 1
@ -63,28 +77,28 @@ F 1
BERYLLIUM BERYLLIUM
S 6 S 6
1 1682.8000000 0.00228574 1 1682.800 0.00228574
2 251.7150000 0.0175938 2 251.7150 0.0175938
3 57.4116000 0.0863315 3 57.41160 0.0863315
4 16.5171000 0.2818350 4 16.51710 0.2818350
5 4.8536400 0.6405940 5 4.853640 0.6405940
6 0.6268630 0.1444670 6 0.626863 0.1444670
S 3 S 3
1 8.3093800 0.1086210 1 8.309380 0.108621
2 1.7407500 0.9273010 2 1.740750 0.927301
3 0.4858160 -0.0029717 3 0.485816 -0.00297169
S 1
1 0.163613 1.000000
S 1
1 0.0567285 1.000000
P 3 P 3
1 8.3093800 0.0361344 1 8.309380 0.0361344
2 1.7407500 0.2169580 2 1.740750 0.216958
3 0.4858160 0.8418390 3 0.485816 0.841839
S 1
1 0.1636130 1.0000000
P 1 P 1
1 0.1636130 1.0000000 1 0.163613 1.000000
S 1
1 0.0567285 1.0000000
P 1 P 1
1 0.0567285 1.0000000 1 0.0567285 1.000000
D 1 D 1
1 0.5100000 1.0000000 1 0.5100000 1.0000000
D 1 D 1
@ -94,28 +108,28 @@ F 1
BORON BORON
S 6 S 6
1 2858.8900000 0.00215375 1 2858.890 0.00215375
2 428.1400000 0.0165823 2 428.1400 0.0165823
3 97.5282000 0.0821870 3 97.52820 0.0821870
4 27.9693000 0.2766180 4 27.96930 0.2766180
5 8.2157700 0.6293160 5 8.215770 0.6293160
6 1.1127800 0.1737700 6 1.112780 0.1737700
S 3 S 3
1 13.2415000 0.1174430 1 13.24150 0.117443
2 3.0016600 0.9180020 2 3.001660 0.918002
3 0.9128560 -0.0026510 3 0.912856 -0.00265105
S 1
1 0.315454 1.000000
S 1
1 0.0988563 1.000000
P 3 P 3
1 13.2415000 0.0418100 1 13.24150 0.0418100
2 3.0016600 0.2365750 2 3.001660 0.236575
3 0.9128560 0.8162140 3 0.912856 0.816214
S 1
1 0.3154540 1.0000000
P 1 P 1
1 0.3154540 1.0000000 1 0.315454 1.000000
S 1
1 0.0988563 1.0000000
P 1 P 1
1 0.0988563 1.0000000 1 0.0988563 1.000000
D 1 D 1
1 0.8020000 1.0000000 1 0.8020000 1.0000000
D 1 D 1
@ -125,28 +139,28 @@ F 1
CARBON CARBON
S 6 S 6
1 4563.2400000 0.00196665 1 4563.240 0.00196665
2 682.0240000 0.0152306 2 682.0240 0.0152306
3 154.9730000 0.0761269 3 154.9730 0.0761269
4 44.4553000 0.2608010 4 44.45530 0.2608010
5 13.0290000 0.6164620 5 13.02900 0.6164620
6 1.8277300 0.2210060 6 1.827730 0.2210060
S 3 S 3
1 20.9642000 0.1146600 1 20.96420 0.114660
2 4.8033100 0.9199990 2 4.803310 0.919999
3 1.4593300 -0.0030307 3 1.459330 -0.00303068
S 1
1 0.4834560 1.000000
S 1
1 0.1455850 1.000000
P 3 P 3
1 20.9642000 0.0402487 1 20.96420 0.0402487
2 4.8033100 0.2375940 2 4.803310 0.237594
3 1.4593300 0.8158540 3 1.459330 0.815854
S 1
1 0.4834560 1.0000000
P 1 P 1
1 0.4834560 1.0000000 1 0.4834560 1.000000
S 1
1 0.1455850 1.0000000
P 1 P 1
1 0.1455850 1.0000000 1 0.1455850 1.000000
D 1 D 1
1 1.2520000 1.0000000 1 1.2520000 1.0000000
D 1 D 1
@ -156,28 +170,28 @@ F 1
NITROGEN NITROGEN
S 6 S 6
1 6293.4800000 0.00196979 1 6293.480 0.00196979
2 949.0440000 0.0149613 2 949.0440 0.0149613
3 218.7760000 0.0735006 3 218.7760 0.0735006
4 63.6916000 0.2489370 4 63.69160 0.2489370
5 18.8282000 0.6024600 5 18.82820 0.6024600
6 2.7202300 0.2562020 6 2.720230 0.2562020
S 3 S 3
1 30.6331000 0.1119060 1 30.63310 0.111906
2 7.0261400 0.9216660 2 7.026140 0.921666
3 2.1120500 -0.0025692 3 2.112050 -0.00256919
S 1
1 0.684009 1.000000
S 1
1 0.200878 1.000000
P 3 P 3
1 30.6331000 0.0383119 1 30.63310 0.0383119
2 7.0261400 0.2374030 2 7.026140 0.237403
3 2.1120500 0.8175920 3 2.112050 0.817592
S 1
1 0.6840090 1.0000000
P 1 P 1
1 0.6840090 1.0000000 1 0.684009 1.000000
S 1
1 0.2008780 1.0000000
P 1 P 1
1 0.2008780 1.0000000 1 0.200878 1.000000
D 1 D 1
1 1.8260000 1.0000000 1 1.8260000 1.0000000
D 1 D 1
@ -187,28 +201,28 @@ F 1
OXYGEN OXYGEN
S 6 S 6
1 8588.5000000 0.00189515 1 8588.500 0.00189515
2 1297.2300000 0.0143859 2 1297.230 0.0143859
3 299.2960000 0.0707320 3 299.2960 0.0707320
4 87.3771000 0.2400010 4 87.37710 0.2400010
5 25.6789000 0.5947970 5 25.67890 0.5947970
6 3.7400400 0.2808020 6 3.740040 0.2808020
S 3 S 3
1 42.1175000 0.1138890 1 42.11750 0.113889
2 9.6283700 0.9208110 2 9.628370 0.920811
3 2.8533200 -0.0032745 3 2.853320 -0.00327447
S 1
1 0.905661 1.000000
S 1
1 0.255611 1.000000
P 3 P 3
1 42.1175000 0.0365114 1 42.11750 0.0365114
2 9.6283700 0.2371530 2 9.628370 0.237153
3 2.8533200 0.8197020 3 2.853320 0.819702
S 1
1 0.9056610 1.0000000
P 1 P 1
1 0.9056610 1.0000000 1 0.905661 1.000000
S 1
1 0.2556110 1.0000000
P 1 P 1
1 0.2556110 1.0000000 1 0.255611 1.000000
D 1 D 1
1 2.5840000 1.0000000 1 2.5840000 1.0000000
D 1 D 1
@ -218,28 +232,28 @@ F 1
FLUORINE FLUORINE
S 6 S 6
1 11427.1000000 0.00180093 1 11427.10 0.00180093
2 1722.3500000 0.0137419 2 1722.350 0.0137419
3 395.7460000 0.0681334 3 395.7460 0.0681334
4 115.1390000 0.2333250 4 115.1390 0.2333250
5 33.6026000 0.5890860 5 33.60260 0.5890860
6 4.9190100 0.2995050 6 4.919010 0.2995050
S 3 S 3
1 55.4441000 0.1145360 1 55.44410 0.114536
2 12.6323000 0.9205120 2 12.63230 0.920512
3 3.7175600 -0.0033780 3 3.717560 -0.00337804
S 1
1 1.165450 1.000000
S 1
1 0.321892 1.000000
P 3 P 3
1 55.4441000 0.0354609 1 55.44410 0.0354609
2 12.6323000 0.2374510 2 12.63230 0.237451
3 3.7175600 0.8204580 3 3.717560 0.820458
S 1
1 1.1654500 1.0000000
P 1 P 1
1 1.1654500 1.0000000 1 1.165450 1.000000
S 1
1 0.3218920 1.0000000
P 1 P 1
1 0.3218920 1.0000000 1 0.321892 1.000000
D 1 D 1
1 3.5000000 1.0000000 1 3.5000000 1.0000000
D 1 D 1
@ -249,28 +263,28 @@ F 1
NEON NEON
S 6 S 6
1 13995.7000000 0.00183276 1 13995.70 0.00183276
2 2117.1000000 0.0138827 2 2117.100 0.0138827
3 490.4250000 0.0680687 3 490.4250 0.0680687
4 143.8330000 0.2313280 4 143.8330 0.2313280
5 41.9265000 0.5858900 5 41.92650 0.5858900
6 6.1568400 0.3058830 6 6.156840 0.3058830
S 3 S 3
1 69.1211000 0.1191490 1 69.12110 0.1191490
2 15.8350000 0.9173750 2 15.83500 0.9173750
3 4.6732600 -0.0040584 3 4.673260 -0.00405839
S 1
1 1.457560 1.000000
S 1
1 0.397057 1.000000
P 3 P 3
1 69.1211000 0.0356574 1 69.12110 0.0356574
2 15.8350000 0.2394770 2 15.83500 0.2394770
3 4.6732600 0.8184610 3 4.673260 0.8184610
S 1
1 1.4575600 1.0000000
P 1 P 1
1 1.4575600 1.0000000 1 1.457560 1.000000
S 1
1 0.3970570 1.0000000
P 1 P 1
1 0.3970570 1.0000000 1 0.397057 1.000000
D 1 D 1
1 4.6080000 1.0000000 1 4.6080000 1.0000000
D 1 D 1
@ -280,49 +294,49 @@ F 1
POTASSIUM POTASSIUM
S 6 S 6
1 182594.0000000 0.000227747 1 182594. 0.000227747
2 27369.0000000 0.00176640 2 27369.0 0.00176640
3 6229.1700000 0.00919497 3 6229.17 0.00919497
4 1764.5800000 0.03745510 4 1764.58 0.03745510
5 577.0510000 0.12204500 5 577.051 0.12204500
6 210.2490000 0.29899000 6 210.249 0.29899000
S 2 S 2
1 82.6178000 0.4051470 1 82.6178 0.405147
2 33.2332000 0.2925320 2 33.2332 0.292532
S 1 S 1
1 8.1064900 1.0000000 1 8.10649 1.000000
S 1 S 1
1 3.3340300 1.0000000 1 3.33403 1.000000
S 1 S 1
1 0.8455440 1.0000000 1 0.845544 1.000000
S 1 S 1
1 0.3282160 1.0000000 1 0.3282160 1.000000
S 1 S 1
1 0.0364035 1.0000000 1 0.0364035 1.000000
S 1 S 1
1 0.0176463 1.0000000 1 0.0176463 1.000000
P 3 P 3
1 891.0540000 0.00218429 1 891.054 0.00218429
2 211.0160000 0.0175891 2 211.016 0.0175891
3 67.6714000 0.0817775 3 67.6714 0.0817775
P 3 P 3
1 25.2715000 0.2456560 1 25.2715 0.245656
2 10.1390000 0.4339840 2 10.1390 0.433984
3 4.2018600 0.3623770 3 4.20186 0.362377
P 1 P 1
1 1.6250700 1.0000000 1 1.62507 1.000000
P 1 P 1
1 0.6437700 1.0000000 1 0.64377 1.000000
P 1 P 1
1 0.2461300 1.0000000 1 0.24613 1.000000
P 1 P 1
1 0.0454400 1.0000000 1 0.04544 1.000000
P 1 P 1
1 0.0161600 1.0000000 1 0.01616 1.000000
D 3 D 3
1 13.3700000 0.0316016 1 13.37 0.0316016
2 3.4210000 0.1568790 2 3.421 0.156879
3 1.0630000 0.3905820 3 1.063 0.390582
D 1 D 1
1 0.4580000 1.0000000 1 0.4580000 1.0000000
D 1 D 1
@ -332,54 +346,53 @@ F 1
CALCIUM CALCIUM
S 6 S 6
1 202699.0000000 0.000222964 1 202699. 0.000222964
2 30382.5000000 0.00172932 2 30382.5 0.00172932
3 6915.0800000 0.00900226 3 6915.08 0.00900226
4 1959.0200000 0.0366699 4 1959.02 0.0366699
5 640.9360000 0.1194100 5 640.936 0.119410
6 233.9770000 0.2918250 6 233.977 0.291825
S 2 S 2
1 92.2892000 0.4044150 1 92.2892 0.404415
2 37.2545000 0.2963130 2 37.2545 0.296313
S 1 S 1
1 9.1319800 1.0000000 1 9.13198 1.000000
S 1 S 1
1 3.8177900 1.0000000 1 3.81779 1.000000
S 1 S 1
1 1.0493500 1.0000000 1 1.04935 1.000000
S 1 S 1
1 0.4286600 1.0000000 1 0.428660 1.000000
S 1 S 1
1 0.0628226 1.0000000 1 0.0628226 1.000000
S 1 S 1
1 0.0260162 1.0000000 1 0.0260162 1.000000
P 3 P 3
1 1019.7600000 0.00205986 1 1019.76 0.00205986
2 241.5960000 0.01665010 2 241.596 0.01665010
3 77.6370000 0.07776460 3 77.6370 0.07776460
P 3 P 3
1 29.1154000 0.2418060 1 29.1154 0.241806
2 11.7626000 0.4325780 2 11.7626 0.432578
3 4.9228900 0.3673250 3 4.92289 0.367325
P 1 P 1
1 1.9064500 1.0000000 1 1.90645 1.000000
P 1 P 1
1 0.7369000 1.0000000 1 0.73690 1.000000
P 1 P 1
1 0.2764200 1.0000000 1 0.27642 1.000000
P 1 P 1
1 0.0602700 1.0000000 1 0.06027 1.000000
P 1 P 1
1 0.0179100 1.0000000 1 0.01791 1.000000
D 3 D 3
1 15.0800000 0.0368947 1 15.08 0.0368947
2 3.9260000 0.1778200 2 3.926 0.1778200
3 1.2330000 0.4255130 3 1.233 0.4255130
D 1 D 1
1 0.5200000 1.0000000 1 0.5200000 1.0000000
D 1 D 1
1 0.1300000 1.0000000 1 0.1300000 1.0000000
F 1 F 1
1 1.3300000 1.0000000 1 1.3300000 1.0000000
$END

2123
basis/6-31g
View File

File diff suppressed because it is too large Load Diff

391
basis/6-31g_3df_3pd
View File

@ -1,18 +1,32 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-31G(3df,3pd)
! Description: 6-31G(3df,3pd)
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 3 S 3
1 18.7311370 0.03349460 1 18.7311370 0.03349460
2 2.8253937 0.23472695 2 2.8253937 0.23472695
3 0.6401217 0.81375733 3 0.6401217 0.81375733
S 1 S 1
1 0.1612778 1.0000000 1 0.1612778 1.00000000
P 1 P 1
1 3.0000000 1.0000000 1 3.0000 1.000000
P 1 P 1
1 0.7500000 1.0000000 1 0.7500 1.000000
P 1 P 1
1 0.1875000 1.0000000 1 0.1875 1.000000
D 1 D 1
1 1.0000000 1.0000000 1 1.0000 1.000000
HELIUM HELIUM
S 3 S 3
@ -22,13 +36,13 @@ S 3
S 1 S 1
1 0.2979640 1.0000000 1 0.2979640 1.0000000
P 1 P 1
1 3.0000000 1.0000000 1 3.0000 1.000000
P 1 P 1
1 0.7500000 1.0000000 1 0.7500 1.000000
P 1 P 1
1 0.1875000 1.0000000 1 0.1875 1.000000
D 1 D 1
1 2.0000000 1.0000000 1 2.0000 1.000000
LITHIUM LITHIUM
S 6 S 6
@ -42,22 +56,22 @@ S 3
1 2.3249184 -0.0350917 1 2.3249184 -0.0350917
2 0.6324306 -0.1912328 2 0.6324306 -0.1912328
3 0.0790534 1.0839878 3 0.0790534 1.0839878
S 1
1 0.0359620 1.0000000
P 3 P 3
1 2.3249184 0.0089415 1 2.3249184 0.0089415
2 0.6324306 0.1410095 2 0.6324306 0.1410095
3 0.0790534 0.9453637 3 0.0790534 0.9453637
S 1
1 0.0359620 1.0000000
P 1 P 1
1 0.0359620 1.0000000 1 0.0359620 1.0000000
D 1 D 1
1 0.8000000 1.0000000 1 0.800 1.000000
D 1 D 1
1 0.2000000 1.0000000 1 0.200 1.000000
D 1 D 1
1 0.0500000 1.0000000 1 0.050 1.000000
F 1 F 1
1 0.1500000 1.0000000 1 0.150 1.000000
BERYLLIUM BERYLLIUM
S 6 S 6
@ -71,22 +85,22 @@ S 3
1 3.1964631 -0.1126487 1 3.1964631 -0.1126487
2 0.7478133 -0.2295064 2 0.7478133 -0.2295064
3 0.2199663 1.1869167 3 0.2199663 1.1869167
S 1
1 0.0823099 1.0000000
P 3 P 3
1 3.1964631 0.0559802 1 3.1964631 0.0559802
2 0.7478133 0.2615506 2 0.7478133 0.2615506
3 0.2199663 0.7939723 3 0.2199663 0.7939723
S 1
1 0.0823099 1.0000000
P 1 P 1
1 0.0823099 1.0000000 1 0.0823099 1.0000000
D 1 D 1
1 1.0200000 1.0000000 1 1.02000 1.000000
D 1 D 1
1 0.2550000 1.0000000 1 0.25500 1.000000
D 1 D 1
1 0.0637500 1.0000000 1 0.06375 1.000000
F 1 F 1
1 0.2600000 1.0000000 1 0.260 1.000000
BORON BORON
S 6 S 6
@ -100,22 +114,22 @@ S 3
1 4.7279710 -0.1303938 1 4.7279710 -0.1303938
2 1.1903377 -0.1307889 2 1.1903377 -0.1307889
3 0.3594117 1.1309444 3 0.3594117 1.1309444
S 1
1 0.1267512 1.0000000
P 3 P 3
1 4.7279710 0.0745976 1 4.7279710 0.0745976
2 1.1903377 0.3078467 2 1.1903377 0.3078467
3 0.3594117 0.7434568 3 0.3594117 0.7434568
S 1
1 0.1267512 1.0000000
P 1 P 1
1 0.1267512 1.0000000 1 0.1267512 1.0000000
D 1 D 1
1 1.6040000 1.0000000 1 1.60400 1.000000
D 1 D 1
1 0.4010000 1.0000000 1 0.40100 1.000000
D 1 D 1
1 0.1002500 1.0000000 1 0.10025 1.000000
F 1 F 1
1 0.5000000 1.0000000 1 0.50000 1.000000
CARBON CARBON
S 6 S 6
@ -129,22 +143,22 @@ S 3
1 7.8682724 -0.1193324 1 7.8682724 -0.1193324
2 1.8812885 -0.1608542 2 1.8812885 -0.1608542
3 0.5442493 1.1434564 3 0.5442493 1.1434564
S 1
1 0.1687144 1.0000000
P 3 P 3
1 7.8682724 0.0689991 1 7.8682724 0.0689991
2 1.8812885 0.3164240 2 1.8812885 0.3164240
3 0.5442493 0.7443083 3 0.5442493 0.7443083
S 1
1 0.1687144 1.0000000
P 1 P 1
1 0.1687144 1.0000000 1 0.1687144 1.0000000
D 1 D 1
1 2.5040000 1.0000000 1 2.50400 1.000000
D 1 D 1
1 0.6260000 1.0000000 1 0.62600 1.000000
D 1 D 1
1 0.1565000 1.0000000 1 0.15650 1.000000
F 1 F 1
1 0.8000000 1.0000000 1 0.80000 1.000000
NITROGEN NITROGEN
S 6 S 6
@ -158,22 +172,22 @@ S 3
1 11.6263580 -0.1149610 1 11.6263580 -0.1149610
2 2.7162800 -0.1691180 2 2.7162800 -0.1691180
3 0.7722180 1.1458520 3 0.7722180 1.1458520
S 1
1 0.2120313 1.0000000
P 3 P 3
1 11.6263580 0.0675800 1 11.6263580 0.0675800
2 2.7162800 0.3239070 2 2.7162800 0.3239070
3 0.7722180 0.7408950 3 0.7722180 0.7408950
S 1
1 0.2120313 1.0000000
P 1 P 1
1 0.2120313 1.0000000 1 0.2120313 1.0000000
D 1 D 1
1 3.6520000 1.0000000 1 3.65200 1.000000
D 1 D 1
1 0.9130000 1.0000000 1 0.91300 1.000000
D 1 D 1
1 0.2282500 1.0000000 1 0.22825 1.000000
F 1 F 1
1 1.0000000 1.0000000 1 1.00000 1.000000
OXYGEN OXYGEN
S 6 S 6
@ -187,22 +201,22 @@ S 3
1 15.5396160 -0.1107775 1 15.5396160 -0.1107775
2 3.5999336 -0.1480263 2 3.5999336 -0.1480263
3 1.0137618 1.1307670 3 1.0137618 1.1307670
S 1
1 0.2700058 1.0000000
P 3 P 3
1 15.5396160 0.0708743 1 15.5396160 0.0708743
2 3.5999336 0.3397528 2 3.5999336 0.3397528
3 1.0137618 0.7271586 3 1.0137618 0.7271586
S 1
1 0.2700058 1.0000000
P 1 P 1
1 0.2700058 1.0000000 1 0.2700058 1.0000000
D 1 D 1
1 5.1600000 1.0000000 1 5.16000 1.000000
D 1 D 1
1 1.2920000 1.0000000 1 1.29200 1.000000
D 1 D 1
1 0.3225000 1.0000000 1 0.32250 1.000000
F 1 F 1
1 1.4000000 1.0000000 1 1.40000 1.000000
FLUORINE FLUORINE
S 6 S 6
@ -213,25 +227,25 @@ S 6
5 21.5199573 0.471267439 5 21.5199573 0.471267439
6 7.40310130 0.356618546 6 7.40310130 0.356618546
S 3 S 3
1 20.8479528 -0.1085070 1 20.8479528 -0.108506975
2 4.8083083 -0.1464517 2 4.80830834 -0.146451658
3 1.3440699 1.1286886 3 1.34406986 1.128688580
P 3
1 20.8479528 0.0716287
2 4.8083083 0.3459121
3 1.3440699 0.7224700
S 1 S 1
1 0.3581514 1.0000000 1 0.358151393 1.0000000
P 3
1 20.8479528 0.0716287243
2 4.80830834 0.3459121030
3 1.34406986 0.7224699570
P 1 P 1
1 0.3581514 1.0000000 1 0.358151393 1.0000000
D 1 D 1
1 7.0000000 1.0000000 1 7.0000 1.000000
D 1 D 1
1 1.7500000 1.0000000 1 1.7500 1.000000
D 1 D 1
1 0.4375000 1.0000000 1 0.43750 1.000000
F 1 F 1
1 1.8500000 1.0000000 1 1.85000 1.000000
NEON NEON
S 6 S 6
@ -242,25 +256,25 @@ S 6
5 26.2515079 0.4730071260 5 26.2515079 0.4730071260
6 9.09472051 0.3484012410 6 9.09472051 0.3484012410
S 3 S 3
1 26.5321310 -0.1071183 1 26.5321310 -0.107118287
2 6.1017550 -0.1461638 2 6.10175501 -0.146163821
3 1.6962715 1.1277735 3 1.69627153 1.127773500
P 3
1 26.5321310 0.0719096
2 6.1017550 0.3495134
3 1.6962715 0.7199405
S 1 S 1
1 0.4458187 1.0000000 1 0.44581870 1.0000000
P 3
1 26.5321310 0.0719095885
2 6.10175501 0.3495133720
3 1.69627153 0.7199405120
P 1 P 1
1 0.4458187 1.0000000 1 0.44581870 1.0000000
D 1 D 1
1 9.2160000 1.0000000 1 9.2160 1.000000
D 1 D 1
1 2.3040000 1.0000000 1 2.3040 1.000000
D 1 D 1
1 0.5760000 1.0000000 1 0.5760 1.000000
F 1 F 1
1 2.5000000 1.0000000 1 2.50000 1.000000
SODIUM SODIUM
S 6 S 6
@ -277,6 +291,12 @@ S 6
4 3.9020100 0.1873980 4 3.9020100 0.1873980
5 1.3817700 0.6466990 5 1.3817700 0.6466990
6 0.4663820 0.3060580 6 0.4663820 0.3060580
S 3
1 0.4979660 -0.2485030
2 0.0843530 -0.1317040
3 0.0666350 1.2335200
S 1
1 0.0259544 1.0000000
P 6 P 6
1 150.9630000 0.0050017 1 150.9630000 0.0050017
2 35.5878000 0.0355110 2 35.5878000 0.0355110
@ -284,26 +304,20 @@ P 6
4 3.9020100 0.3386200 4 3.9020100 0.3386200
5 1.3817700 0.4515790 5 1.3817700 0.4515790
6 0.4663820 0.2732710 6 0.4663820 0.2732710
S 3
1 0.4979660 -0.2485030
2 0.0843530 -0.1317040
3 0.0666350 1.2335200
P 3 P 3
1 0.4979660 -0.0230230 1 0.4979660 -0.0230230
2 0.0843530 0.9503590 2 0.0843530 0.9503590
3 0.0666350 0.0598580 3 0.0666350 0.0598580
S 1
1 0.0259544 1.0000000
P 1 P 1
1 0.0259544 1.0000000 1 0.0259544 1.0000000
D 1 D 1
1 0.7000000 1.0000000 1 0.7000 1.000000
D 1 D 1
1 0.1750000 1.0000000 1 0.1750 1.000000
D 1 D 1
1 0.0437500 1.0000000 1 0.04375 1.000000
F 1 F 1
1 0.1500000 1.0000000 1 0.15000 1.000000
MAGNESIUM MAGNESIUM
S 6 S 6
@ -320,6 +334,12 @@ S 6
4 5.1388600 0.1486330 4 5.1388600 0.1486330
5 1.9065200 0.6164970 5 1.9065200 0.6164970
6 0.7058870 0.3648290 6 0.7058870 0.3648290
S 3
1 0.9293400 -0.2122900
2 0.2690350 -0.1079850
3 0.1173790 1.1758400
S 1
1 0.0421061 1.0000000
P 6 P 6
1 189.1800000 0.0049281 1 189.1800000 0.0049281
2 45.2119000 0.0349890 2 45.2119000 0.0349890
@ -327,26 +347,20 @@ P 6
4 5.1388600 0.3336420 4 5.1388600 0.3336420
5 1.9065200 0.4449400 5 1.9065200 0.4449400
6 0.7058870 0.2692540 6 0.7058870 0.2692540
S 3
1 0.9293400 -0.2122900
2 0.2690350 -0.1079850
3 0.1173790 1.1758400
P 3 P 3
1 0.9293400 -0.0224190 1 0.9293400 -0.0224190
2 0.2690350 0.1922700 2 0.2690350 0.1922700
3 0.1173790 0.8461810 3 0.1173790 0.8461810
S 1
1 0.0421061 1.0000000
P 1 P 1
1 0.0421061 1.0000000 1 0.0421061 1.0000000
D 1 D 1
1 0.7000000 1.0000000 1 0.7000 1.000000
D 1 D 1
1 0.1750000 1.0000000 1 0.1750 1.000000
D 1 D 1
1 0.0437500 1.0000000 1 0.04375 1.000000
F 1 F 1
1 0.2000000 1.0000000 1 0.20000 1.000000
ALUMINUM ALUMINUM
S 6 S 6
@ -357,39 +371,39 @@ S 6
5 42.8709000 0.4872580 5 42.8709000 0.4872580
6 14.5189000 0.3234960 6 14.5189000 0.3234960
S 6 S 6
1 239.6680000 -0.0029262 1 239.6680000 -0.00292619
2 57.4419000 -0.0374080 2 57.4419000 -0.0374080
3 18.2859000 -0.1144870 3 18.2859000 -0.1144870
4 6.5991400 0.1156350 4 6.5991400 0.1156350
5 2.4904900 0.6125950 5 2.4904900 0.6125950
6 0.9445400 0.3937990 6 0.9445400 0.3937990
S 3
1 1.2779000 -0.2276060
2 0.3975900 0.00144583
3 0.1600950 1.0927900
S 1
1 0.0556577 1.0000000
P 6 P 6
1 239.6680000 0.0046029 1 239.6680000 0.00460285
2 57.4419000 0.0331990 2 57.4419000 0.0331990
3 18.2859000 0.1362820 3 18.2859000 0.1362820
4 6.5991400 0.3304760 4 6.5991400 0.3304760
5 2.4904900 0.4491460 5 2.4904900 0.4491460
6 0.9445400 0.2657040 6 0.9445400 0.2657040
S 3
1 1.2779000 -0.2276060
2 0.3975900 0.0014458
3 0.1600950 1.0927900
P 3 P 3
1 1.2779000 -0.0175130 1 1.2779000 -0.0175130
2 0.3975900 0.2445330 2 0.3975900 0.2445330
3 0.1600950 0.8049340 3 0.1600950 0.8049340
S 1
1 0.0556577 1.0000000
P 1 P 1
1 0.0556577 1.0000000 1 0.0556577 1.0000000
D 1 D 1
1 1.3000000 1.0000000 1 1.3000 1.000000
D 1 D 1
1 0.3250000 1.0000000 1 0.3250 1.000000
D 1 D 1
1 0.0812500 1.0000000 1 0.08125 1.000000
F 1 F 1
1 0.2500000 1.0000000 1 0.25000 1.000000
SILICON SILICON
S 6 S 6
@ -400,39 +414,39 @@ S 6
5 50.0683000 0.48591400 5 50.0683000 0.48591400
6 17.0178000 0.32500200 6 17.0178000 0.32500200
S 6 S 6
1 292.7180000 -0.0027809 1 292.7180000 -0.00278094
2 69.8731000 -0.0357146 2 69.8731000 -0.03571460
3 22.3363000 -0.1149850 3 22.3363000 -0.11498500
4 8.1503900 0.0935634 4 8.1503900 0.09356340
5 3.1345800 0.6030170 5 3.1345800 0.60301700
6 1.2254300 0.4189590 6 1.2254300 0.41895900
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 S 3
1 1.7273800 -0.2446300 1 1.7273800 -0.24463000
2 0.5729220 0.0043157 2 0.5729220 0.00431572
3 0.2221920 1.0981800 3 0.2221920 1.09818000
P 3
1 1.7273800 -0.0177951
2 0.5729220 0.2535390
3 0.2221920 0.8006690
S 1 S 1
1 0.0778369 1.0000000 1 0.0778369 1.00000000
P 6
1 292.7180000 0.00443826
2 69.8731000 0.03266790
3 22.3363000 0.13472100
4 8.1503900 0.32867800
5 3.1345800 0.44964000
6 1.2254300 0.26137200
P 3
1 1.7273800 -0.01779510
2 0.5729220 0.25353900
3 0.2221920 0.80066900
P 1 P 1
1 0.0778369 1.0000000 1 0.0778369 1.00000000
D 1 D 1
1 1.8000000 1.0000000 1 1.8000 1.000000
D 1 D 1
1 0.4500000 1.0000000 1 0.4500 1.000000
D 1 D 1
1 0.1125000 1.0000000 1 0.1125 1.000000
F 1 F 1
1 0.3200000 1.0000000 1 0.32000 1.000000
PHOSPHORUS PHOSPHORUS
S 6 S 6
@ -443,39 +457,39 @@ S 6
5 59.1943000 0.4847620 5 59.1943000 0.4847620
6 20.0310000 0.3352000 6 20.0310000 0.3352000
S 6 S 6
1 339.4780000 -0.0027822 1 339.4780000 -0.00278217
2 81.0101000 -0.0360499 2 81.0101000 -0.0360499
3 25.8780000 -0.1166310 3 25.8780000 -0.1166310
4 9.4522100 0.0968328 4 9.4522100 0.0968328
5 3.6656600 0.6144180 5 3.6656600 0.6144180
6 1.4674600 0.4037980 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 S 3
1 2.1562300 -0.2529230 1 2.1562300 -0.2529230
2 0.7489970 0.0328517 2 0.7489970 0.0328517
3 0.2831450 1.0812500 3 0.2831450 1.0812500
P 3
1 2.1562300 -0.0177653
2 0.7489970 0.2740580
3 0.2831450 0.7854210
S 1 S 1
1 0.0998317 1.0000000 1 0.0998317 1.0000000
P 6
1 339.4780000 0.00456462
2 81.0101000 0.03369360
3 25.8780000 0.13975500
4 9.4522100 0.33936200
5 3.6656600 0.45092100
6 1.4674600 0.23858600
P 3
1 2.1562300 -0.01776530
2 0.7489970 0.27405800
3 0.2831450 0.78542100
P 1 P 1
1 0.0998317 1.0000000 1 0.0998317 1.00000000
D 1 D 1
1 2.2000000 1.0000000 1 2.2000 1.000000
D 1 D 1
1 0.5500000 1.0000000 1 0.5500 1.000000
D 1 D 1
1 0.1375000 1.0000000 1 0.1375 1.000000
F 1 F 1
1 0.4500000 1.0000000 1 0.45000 1.000000
SULFUR SULFUR
S 6 S 6
@ -492,6 +506,12 @@ S 6
4 11.8079000 0.0560900 4 11.8079000 0.0560900
5 4.6311000 0.5922550 5 4.6311000 0.5922550
6 1.8702500 0.4550060 6 1.8702500 0.4550060
S 3
1 2.6158400 -0.2503740
2 0.9221670 0.0669570
3 0.3412870 1.0545100
S 1
1 0.1171670 1.0000000
P 6 P 6
1 423.7350000 0.0040610 1 423.7350000 0.0040610
2 100.7100000 0.0306810 2 100.7100000 0.0306810
@ -499,26 +519,20 @@ P 6
4 11.8079000 0.3272050 4 11.8079000 0.3272050
5 4.6311000 0.4528510 5 4.6311000 0.4528510
6 1.8702500 0.2560420 6 1.8702500 0.2560420
S 3
1 2.6158400 -0.2503740
2 0.9221670 0.0669570
3 0.3412870 1.0545100
P 3 P 3
1 2.6158400 -0.0145110 1 2.6158400 -0.0145110
2 0.9221670 0.3102630 2 0.9221670 0.3102630
3 0.3412870 0.7544830 3 0.3412870 0.7544830
S 1
1 0.1171670 1.0000000
P 1 P 1
1 0.1171670 1.0000000 1 0.1171670 1.0000000
D 1 D 1
1 2.6000000 1.0000000 1 2.6000 1.000000
D 1 D 1
1 0.6500000 1.0000000 1 0.6500 1.000000
D 1 D 1
1 0.1625000 1.0000000 1 0.1625 1.000000
F 1 F 1
1 0.5500000 1.0000000 1 0.55000 1.000000
CHLORINE CHLORINE
S 6 S 6
@ -535,6 +549,12 @@ S 6
4 13.7834000 0.0450160 4 13.7834000 0.0450160
5 5.4521500 0.5893530 5 5.4521500 0.5893530
6 2.2258800 0.4652060 6 2.2258800 0.4652060
S 3
1 3.1864900 -0.2518300
2 1.1442700 0.0615890
3 0.4203770 1.0601800
S 1
1 0.1426570 1.0000000
P 6 P 6
1 491.7650000 0.0039894 1 491.7650000 0.0039894
2 116.9840000 0.0303180 2 116.9840000 0.0303180
@ -542,26 +562,20 @@ P 6
4 13.7834000 0.3279510 4 13.7834000 0.3279510
5 5.4521500 0.4535270 5 5.4521500 0.4535270
6 2.2258800 0.2521540 6 2.2258800 0.2521540
S 3
1 3.1864900 -0.2518300
2 1.1442700 0.0615890
3 0.4203770 1.0601800
P 3 P 3
1 3.1864900 -0.0142990 1 3.1864900 -0.0142990
2 1.1442700 0.3235720 2 1.1442700 0.3235720
3 0.4203770 0.7435070 3 0.4203770 0.7435070
S 1
1 0.1426570 1.0000000
P 1 P 1
1 0.1426570 1.0000000 1 0.1426570 1.0000000
D 1 D 1
1 3.0000000 1.0000000 1 3.0000 1.000000
D 1 D 1
1 0.7500000 1.0000000 1 0.7500 1.000000
D 1 D 1
1 0.1875000 1.0000000 1 0.1875 1.000000
F 1 F 1
1 0.7000000 1.0000000 1 0.70000 1.000000
ARGON ARGON
S 6 S 6
@ -572,38 +586,37 @@ S 6
5 87.3695000 0.48221400 5 87.3695000 0.48221400
6 29.6867000 0.34204300 6 29.6867000 0.34204300
S 6 S 6
1 575.8910000 -0.0021597 1 575.8910000 -0.00215972
2 136.8160000 -0.0290775 2 136.8160000 -0.02907750
3 43.8098000 -0.1108270 3 43.8098000 -0.11082700
4 16.2094000 0.0276999 4 16.2094000 0.02769990
5 6.4608400 0.5776130 5 6.4608400 0.57761300
6 2.6511400 0.4886880 6 2.6511400 0.48868800
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 S 3
1 3.8602800 -0.2555920 1 3.8602800 -0.2555920
2 1.4137300 0.0378066 2 1.4137300 0.0378066
3 0.5166460 1.0805600 3 0.5166460 1.0805600
P 3
1 3.8602800 -0.0159197
2 1.4137300 0.3246460
3 0.5166460 0.7439900
S 1 S 1
1 0.1738880 1.0000000 1 0.1738880 1.0000000
P 6
1 575.8910000 0.00380665
2 136.8160000 0.02923050
3 43.8098000 0.12646700
4 16.2094000 0.32351000
5 6.4608400 0.45489600
6 2.6511400 0.25663000
P 3
1 3.8602800 -0.01591970
2 1.4137300 0.32464600
3 0.5166460 0.74399000
P 1 P 1
1 0.1738880 1.0000000 1 0.1738880 1.0000000
D 1 D 1
1 3.4000000 1.0000000 1 3.4000 1.000000
D 1 D 1
1 0.8500000 1.0000000 1 0.8500 1.000000
D 1 D 1
1 0.2125000 1.0000000 1 0.2125 1.000000
F 1 F 1
1 0.8500000 1.0000000 1 0.85000 1.000000
$END

2191
basis/6-31g_star
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2195
basis/6-31g_star_star
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2000
basis/6zapa-nr Normal file
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2479
basis/7zapa-nr Normal file
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106998
basis/ano-rcc
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1580
basis/ano2_ames
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3922
basis/ano_ames
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97
basis/apr-cc-pv_q+d_z
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@ -1,3 +1,17 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: apr-cc-pV(Q+d)Z
! Description: apr-cc-pV(Q+d)Z basis of Papajak/Truhlar
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 3 S 3
1 82.6400000 0.0020060 1 82.6400000 0.0020060
@ -660,15 +674,15 @@ P 1
P 1 P 1
1 0.0070600 1.0000000 1 0.0070600 1.0000000
D 1 D 1
1 0.1060000 1.0000000 1 0.3570000 1.0000000
D 1 D 1
1 0.1944000 1.0000000 1 0.1944000 1.0000000
D 1 D 1
1 0.3570000 1.0000000 1 0.1060000 1.0000000
F 1
1 0.1810000 1.0000000
F 1 F 1
1 0.3590000 1.0000000 1 0.3590000 1.0000000
F 1
1 0.1810000 1.0000000
G 1 G 1
1 0.3070000 1.0000000 1 0.3070000 1.0000000
@ -750,17 +764,17 @@ P 1
P 1 P 1
1 0.0121000 1.0000000 1 0.0121000 1.0000000
D 1 D 1
1 1.9700000 1.0000000 1 1.970 1.0000000
D 1 D 1
1 0.4370000 1.0000000 1 0.437 1.0000000
D 1 D 1
1 0.1950000 1.0000000 1 0.195 1.0000000
D 1 D 1
1 0.0800000 1.0000000 1 0.080 1.0000000
F 1
1 0.1540000 1.0000000
F 1 F 1
1 0.4010000 1.0000000 1 0.4010000 1.0000000
F 1
1 0.1540000 1.0000000
G 1 G 1
1 0.3570000 1.0000000 1 0.3570000 1.0000000
@ -842,17 +856,17 @@ P 1
P 1 P 1
1 0.0200000 1.0000000 1 0.0200000 1.0000000
D 1 D 1
1 2.6450000 1.0000000 1 2.645 1.0000000
D 1 D 1
1 0.6080000 1.0000000 1 0.608 1.0000000
D 1 D 1
1 0.2720000 1.0000000 1 0.272 1.0000000
D 1 D 1
1 0.1130000 1.0000000 1 0.113 1.0000000
F 1
1 0.2120000 1.0000000
F 1 F 1
1 0.5410000 1.0000000 1 0.5410000 1.0000000
F 1
1 0.2120000 1.0000000
G 1 G 1
1 0.4610000 1.0000000 1 0.4610000 1.0000000
@ -934,17 +948,17 @@ P 1
P 1 P 1
1 0.0272000 1.0000000 1 0.0272000 1.0000000
D 1 D 1
1 3.3430000 1.0000000 1 3.343 1.0000000
D 1 D 1
1 0.8070000 1.0000000 1 0.807 1.0000000
D 1 D 1
1 0.3650000 1.0000000 1 0.365 1.0000000
D 1 D 1
1 0.1540000 1.0000000 1 0.154 1.0000000
F 1
1 0.2800000 1.0000000
F 1 F 1
1 0.7030000 1.0000000 1 0.7030000 1.0000000
F 1
1 0.2800000 1.0000000
G 1 G 1
1 0.5970000 1.0000000 1 0.5970000 1.0000000
@ -1026,17 +1040,17 @@ P 1
P 1 P 1
1 0.0317000 1.0000000 1 0.0317000 1.0000000
D 1 D 1
1 4.1590000 1.0000000 1 4.159 1.0000000
D 1 D 1
1 1.0190000 1.0000000 1 1.019 1.0000000
D 1 D 1
1 0.4640000 1.0000000 1 0.464 1.0000000
D 1 D 1
1 0.1940000 1.0000000 1 0.194 1.0000000
F 1
1 0.3350000 1.0000000
F 1 F 1
1 0.8690000 1.0000000 1 0.8690000 1.0000000
F 1
1 0.3350000 1.0000000
G 1 G 1
1 0.6830000 1.0000000 1 0.6830000 1.0000000
@ -1118,17 +1132,17 @@ P 1
P 1 P 1
1 0.0376000 1.0000000 1 0.0376000 1.0000000
D 1 D 1
1 5.1910000 1.0000000 1 5.191 1.0000000
D 1 D 1
1 1.2760000 1.0000000 1 1.276 1.0000000
D 1 D 1
1 0.5830000 1.0000000 1 0.583 1.0000000
D 1 D 1
1 0.2430000 1.0000000 1 0.243 1.0000000
F 1
1 0.4230000 1.0000000
F 1 F 1
1 1.0890000 1.0000000 1 1.0890000 1.0000000
F 1
1 0.4230000 1.0000000
G 1 G 1
1 0.8270000 1.0000000 1 0.8270000 1.0000000
@ -1210,18 +1224,17 @@ P 1
P 1 P 1
1 0.0435000 1.0000000 1 0.0435000 1.0000000
D 1 D 1
1 6.3150000 1.0000000 1 6.315 1.0000000
D 1 D 1
1 1.5620000 1.0000000 1 1.562 1.0000000
D 1 D 1
1 0.7150000 1.0000000 1 0.715 1.0000000
D 1 D 1
1 0.2970000 1.0000000 1 0.297 1.0000000
F 1
1 0.5430000 1.0000000
F 1 F 1
1 1.3250000 1.0000000 1 1.3250000 1.0000000
F 1
1 0.5430000 1.0000000
G 1 G 1
1 1.0070000 1.0000000 1 1.0070000 1.0000000
$END

1309
basis/aug-cc-pcv5z
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basis/aug-cc-pcv5z_ecp_ccecp Normal file
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369
basis/aug-cc-pcvdz
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@ -1,5 +1,19 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: aug-cc-pCVDZ
! Description: DZP Double Zeta + Polarization + Tight Core + Diffuse
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
LITHIUM LITHIUM
S 8 S 9
1 1469.0000000 0.0007660 1 1469.0000000 0.0007660
2 220.5000000 0.0058920 2 220.5000000 0.0058920
3 50.2600000 0.0296710 3 50.2600000 0.0296710
@ -8,7 +22,8 @@ S 8
6 1.5800000 0.4531230 6 1.5800000 0.4531230
7 0.5640000 0.2747740 7 0.5640000 0.2747740
8 0.0734500 0.0097510 8 0.0734500 0.0097510
S 8 9 0.0280500 -0.0031800
S 9
1 1469.0000000 -0.0001200 1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230 2 220.5000000 -0.0009230
3 50.2600000 -0.0046890 3 50.2600000 -0.0046890
@ -17,21 +32,23 @@ S 8
6 1.5800000 -0.0960090 6 1.5800000 -0.0960090
7 0.5640000 -0.1363800 7 0.5640000 -0.1363800
8 0.0734500 0.5751020 8 0.0734500 0.5751020
S 1 9 0.0280500 0.5176610
1 0.0280500 1.0000000
S 1 S 1
1 0.9060000 1.0000000 1 0.9060000 1.0000000
S 1 S 1
1 0.0280500 1.0000000
S 1
1 0.0086400 1.0000000 1 0.0086400 1.0000000
P 3 P 4
1 1.5340000 0.0227840 1 1.5340000 0.0227840
2 0.2749000 0.1391070 2 0.2749000 0.1391070
3 0.0736200 0.5003750 3 0.0736200 0.5003750
P 1 4 0.0240300 0.5084740
1 0.0240300 1.0000000
P 1 P 1
1 3.2420000 1.0000000 1 3.2420000 1.0000000
P 1 P 1
1 0.0240300 1.0000000
P 1
1 0.0057900 1.0000000 1 0.0057900 1.0000000
D 1 D 1
1 0.1239000 1.0000000 1 0.1239000 1.0000000
@ -39,7 +56,7 @@ D 1
1 0.0725000 1.0000000 1 0.0725000 1.0000000
BERYLLIUM BERYLLIUM
S 8 S 9
1 2940.0000000 0.0006800 1 2940.0000000 0.0006800
2 441.2000000 0.0052360 2 441.2000000 0.0052360
3 100.5000000 0.0266060 3 100.5000000 0.0266060
@ -48,7 +65,8 @@ S 8
6 3.1960000 0.4514690 6 3.1960000 0.4514690
7 1.1590000 0.2950740 7 1.1590000 0.2950740
8 0.1811000 0.0125870 8 0.1811000 0.0125870
S 8 9 0.0589000 -0.0037560
S 9
1 2940.0000000 -0.0001230 1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660 2 441.2000000 -0.0009660
3 100.5000000 -0.0048310 3 100.5000000 -0.0048310
@ -57,21 +75,23 @@ S 8
6 3.1960000 -0.1207230 6 3.1960000 -0.1207230
7 1.1590000 -0.1334350 7 1.1590000 -0.1334350
8 0.1811000 0.5307670 8 0.1811000 0.5307670
S 1 9 0.0589000 0.5801170
1 0.0589000 1.0000000
S 1 S 1
1 1.8600000 1.0000000 1 1.8600000 1.0000000
S 1 S 1
1 0.0589000 1.0000000
S 1
1 0.0187700 1.0000000 1 0.0187700 1.0000000
P 3 P 4
1 3.6190000 0.0291110 1 3.6190000 0.0291110
2 0.7110000 0.1693650 2 0.7110000 0.1693650
3 0.1951000 0.5134580 3 0.1951000 0.5134580
P 1 4 0.0601800 0.4793380
1 0.0601800 1.0000000
P 1 P 1
1 6.1630000 1.0000000 1 6.1630000 1.0000000
P 1 P 1
1 0.0601800 1.0000000
P 1
1 0.0085000 1.0000000 1 0.0085000 1.0000000
D 1 D 1
1 0.2380000 1.0000000 1 0.2380000 1.0000000
@ -79,7 +99,7 @@ D 1
1 0.0740000 1.0000000 1 0.0740000 1.0000000
BORON BORON
S 8 S 9
1 4570.0000000 0.0006960 1 4570.0000000 0.0006960
2 685.9000000 0.0053530 2 685.9000000 0.0053530
3 156.5000000 0.0271340 3 156.5000000 0.0271340
@ -88,7 +108,8 @@ S 8
6 5.1310000 0.4484030 6 5.1310000 0.4484030
7 1.8980000 0.2901230 7 1.8980000 0.2901230
8 0.3329000 0.0143220 8 0.3329000 0.0143220
S 8 9 0.1043000 -0.0034860
S 9
1 4570.0000000 -0.0001390 1 4570.0000000 -0.0001390
2 685.9000000 -0.0010970 2 685.9000000 -0.0010970
3 156.5000000 -0.0054440 3 156.5000000 -0.0054440
@ -97,21 +118,23 @@ S 8
6 5.1310000 -0.1387320 6 5.1310000 -0.1387320
7 1.8980000 -0.1314820 7 1.8980000 -0.1314820
8 0.3329000 0.5395260 8 0.3329000 0.5395260
S 1 9 0.1043000 0.5807740
1 0.1043000 1.0000000
S 1 S 1
1 3.0660000 1.0000000 1 3.0660000 1.0000000
S 1 S 1
1 0.1043000 1.0000000
S 1
1 0.0310500 1.0000000 1 0.0310500 1.0000000
P 3 P 4
1 6.0010000 0.0354810 1 6.0010000 0.0354810
2 1.2410000 0.1980720 2 1.2410000 0.1980720
3 0.3364000 0.5052300 3 0.3364000 0.5052300
P 1 4 0.0953800 0.4794990
1 0.0953800 1.0000000
P 1 P 1
1 9.9400000 1.0000000 1 9.9400000 1.0000000
P 1 P 1
1 0.0953800 1.0000000
P 1
1 0.0237800 1.0000000 1 0.0237800 1.0000000
D 1 D 1
1 0.3430000 1.0000000 1 0.3430000 1.0000000
@ -119,7 +142,7 @@ D 1
1 0.0904000 1.0000000 1 0.0904000 1.0000000
CARBON CARBON
S 8 S 9
1 6665.0000000 0.0006920 1 6665.0000000 0.0006920
2 1000.0000000 0.0053290 2 1000.0000000 0.0053290
3 228.0000000 0.0270770 3 228.0000000 0.0270770
@ -128,7 +151,8 @@ S 8
6 7.4950000 0.4485640 6 7.4950000 0.4485640
7 2.7970000 0.2850740 7 2.7970000 0.2850740
8 0.5215000 0.0152040 8 0.5215000 0.0152040
S 8 9 0.1596000 -0.0031910
S 9
1 6665.0000000 -0.0001460 1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540 2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250 3 228.0000000 -0.0057250
@ -137,21 +161,23 @@ S 8
6 7.4950000 -0.1499810 6 7.4950000 -0.1499810
7 2.7970000 -0.1272620 7 2.7970000 -0.1272620
8 0.5215000 0.5445290 8 0.5215000 0.5445290
S 1 9 0.1596000 0.5804960
1 0.1596000 1.0000000
S 1 S 1
1 4.5300000 1.0000000 1 4.5300000 1.0000000
S 1 S 1
1 0.1596000 1.0000000
S 1
1 0.0469000 1.0000000 1 0.0469000 1.0000000
P 3 P 4
1 9.4390000 0.0381090 1 9.4390000 0.0381090
2 2.0020000 0.2094800 2 2.0020000 0.2094800
3 0.5456000 0.5085570 3 0.5456000 0.5085570
P 1 4 0.1517000 0.4688420
1 0.1517000 1.0000000
P 1 P 1
1 14.5570000 1.0000000 1 14.5570000 1.0000000
P 1 P 1
1 0.1517000 1.0000000
P 1
1 0.0404100 1.0000000 1 0.0404100 1.0000000
D 1 D 1
1 0.5500000 1.0000000 1 0.5500000 1.0000000
@ -159,7 +185,7 @@ D 1
1 0.1510000 1.0000000 1 0.1510000 1.0000000
NITROGEN NITROGEN
S 8 S 9
1 9046.0000000 0.0007000 1 9046.0000000 0.0007000
2 1357.0000000 0.0053890 2 1357.0000000 0.0053890
3 309.3000000 0.0274060 3 309.3000000 0.0274060
@ -168,7 +194,8 @@ S 8
6 10.2100000 0.4485400 6 10.2100000 0.4485400
7 3.8380000 0.2782380 7 3.8380000 0.2782380
8 0.7466000 0.0154400 8 0.7466000 0.0154400
S 8 9 0.2248000 -0.0028640
S 9
1 9046.0000000 -0.0001530 1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080 2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920 3 309.3000000 -0.0059920
@ -177,21 +204,23 @@ S 8
6 10.2100000 -0.1580780 6 10.2100000 -0.1580780
7 3.8380000 -0.1218310 7 3.8380000 -0.1218310
8 0.7466000 0.5490030 8 0.7466000 0.5490030
S 1 9 0.2248000 0.5788150
1 0.2248000 1.0000000
S 1 S 1
1 6.2330000 1.0000000 1 6.2330000 1.0000000
S 1 S 1
1 0.2248000 1.0000000
S 1
1 0.0612400 1.0000000 1 0.0612400 1.0000000
P 3 P 4
1 13.5500000 0.0399190 1 13.5500000 0.0399190
2 2.9170000 0.2171690 2 2.9170000 0.2171690
3 0.7973000 0.5103190 3 0.7973000 0.5103190
P 1 4 0.2185000 0.4622140
1 0.2185000 1.0000000
P 1 P 1
1 19.9770000 1.0000000 1 19.9770000 1.0000000
P 1 P 1
1 0.2185000 1.0000000
P 1
1 0.0561100 1.0000000 1 0.0561100 1.0000000
D 1 D 1
1 0.8170000 1.0000000 1 0.8170000 1.0000000
@ -199,7 +228,7 @@ D 1
1 0.2300000 1.0000000 1 0.2300000 1.0000000
OXYGEN OXYGEN
S 8 S 9
1 11720.0000000 0.0007100 1 11720.0000000 0.0007100
2 1759.0000000 0.0054700 2 1759.0000000 0.0054700
3 400.8000000 0.0278370 3 400.8000000 0.0278370
@ -208,7 +237,8 @@ S 8
6 13.2700000 0.4487190 6 13.2700000 0.4487190
7 5.0250000 0.2709520 7 5.0250000 0.2709520
8 1.0130000 0.0154580 8 1.0130000 0.0154580
S 8 9 0.3023000 -0.0025850
S 9
1 11720.0000000 -0.0001600 1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630 2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670 3 400.8000000 -0.0062670
@ -217,21 +247,23 @@ S 8
6 13.2700000 -0.1654110 6 13.2700000 -0.1654110
7 5.0250000 -0.1169550 7 5.0250000 -0.1169550
8 1.0130000 0.5573680 8 1.0130000 0.5573680
S 1 9 0.3023000 0.5727590
1 0.3023000 1.0000000
S 1 S 1
1 8.2150000 1.0000000 1 8.2150000 1.0000000
S 1 S 1
1 0.3023000 1.0000000
S 1
1 0.0789600 1.0000000 1 0.0789600 1.0000000
P 3 P 4
1 17.7000000 0.0430180 1 17.7000000 0.0430180
2 3.8540000 0.2289130 2 3.8540000 0.2289130
3 1.0460000 0.5087280 3 1.0460000 0.5087280
P 1 4 0.2753000 0.4605310
1 0.2753000 1.0000000
P 1 P 1
1 26.0560000 1.0000000 1 26.0560000 1.0000000
P 1 P 1
1 0.2753000 1.0000000
P 1
1 0.0685600 1.0000000 1 0.0685600 1.0000000
D 1 D 1
1 1.1850000 1.0000000 1 1.1850000 1.0000000
@ -239,7 +271,7 @@ D 1
1 0.3320000 1.0000000 1 0.3320000 1.0000000
FLUORINE FLUORINE
S 8 S 9
1 14710.0000000 0.0007210 1 14710.0000000 0.0007210
2 2207.0000000 0.0055530 2 2207.0000000 0.0055530
3 502.8000000 0.0282670 3 502.8000000 0.0282670
@ -248,7 +280,8 @@ S 8
6 16.7000000 0.4486410 6 16.7000000 0.4486410
7 6.3560000 0.2647610 7 6.3560000 0.2647610
8 1.3160000 0.0153330 8 1.3160000 0.0153330
S 8 9 0.3897000 -0.0023320
S 9
1 14710.0000000 -0.0001650 1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080 2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950 3 502.8000000 -0.0064950
@ -257,21 +290,23 @@ S 8
6 16.7000000 -0.1707760 6 16.7000000 -0.1707760
7 6.3560000 -0.1123270 7 6.3560000 -0.1123270
8 1.3160000 0.5628140 8 1.3160000 0.5628140
S 1 9 0.3897000 0.5687780
1 0.3897000 1.0000000
S 1 S 1
1 10.4260000 1.0000000 1 10.4260000 1.0000000
S 1 S 1
1 0.3897000 1.0000000
S 1
1 0.0986300 1.0000000 1 0.0986300 1.0000000
P 3 P 4
1 22.6700000 0.0448780 1 22.6700000 0.0448780
2 4.9770000 0.2357180 2 4.9770000 0.2357180
3 1.3470000 0.5085210 3 1.3470000 0.5085210
P 1 4 0.3471000 0.4581200
1 0.3471000 1.0000000
P 1 P 1
1 32.8300000 1.0000000 1 32.8300000 1.0000000
P 1 P 1
1 0.3471000 1.0000000
P 1
1 0.0850200 1.0000000 1 0.0850200 1.0000000
D 1 D 1
1 1.6400000 1.0000000 1 1.6400000 1.0000000
@ -279,7 +314,7 @@ D 1
1 0.4640000 1.0000000 1 0.4640000 1.0000000
NEON NEON
S 8 S 9
1 17880.0000000 0.0007380 1 17880.0000000 0.0007380
2 2683.0000000 0.0056770 2 2683.0000000 0.0056770
3 611.5000000 0.0288830 3 611.5000000 0.0288830
@ -288,7 +323,8 @@ S 8
6 20.4200000 0.4483240 6 20.4200000 0.4483240
7 7.8100000 0.2580260 7 7.8100000 0.2580260
8 1.6530000 0.0150630 8 1.6530000 0.0150630
S 8 9 0.4869000 -0.0021000
S 9
1 17880.0000000 -0.0001720 1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570 2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370 3 611.5000000 -0.0067370
@ -297,21 +333,23 @@ S 8
6 20.4200000 -0.1752270 6 20.4200000 -0.1752270
7 7.8100000 -0.1070380 7 7.8100000 -0.1070380
8 1.6530000 0.5670500 8 1.6530000 0.5670500
S 1 9 0.4869000 0.5652160
1 0.4869000 1.0000000
S 1 S 1
1 12.8540000 1.0000000 1 12.8540000 1.0000000
S 1 S 1
1 0.4869000 1.0000000
S 1
1 0.1230000 1.0000000 1 0.1230000 1.0000000
P 3 P 4
1 28.3900000 0.0460870 1 28.3900000 0.0460870
2 6.2700000 0.2401810 2 6.2700000 0.2401810
3 1.6950000 0.5087440 3 1.6950000 0.5087440
P 1 4 0.4317000 0.4556600
1 0.4317000 1.0000000
P 1 P 1
1 40.1840000 1.0000000 1 40.1840000 1.0000000
P 1 P 1
1 0.4317000 1.0000000
P 1
1 0.1064000 1.0000000 1 0.1064000 1.0000000
D 1 D 1
1 2.2020000 1.0000000 1 2.2020000 1.0000000
@ -319,7 +357,7 @@ D 1
1 0.6310000 1.0000000 1 0.6310000 1.0000000
SODIUM SODIUM
S 11 S 12
1 31700.0000000 0.458878E-03 1 31700.0000000 0.458878E-03
2 4755.0000000 0.355070E-02 2 4755.0000000 0.355070E-02
3 1082.0000000 0.182618E-01 3 1082.0000000 0.182618E-01
@ -331,7 +369,8 @@ S 11
9 1.6760000 -0.624532E-02 9 1.6760000 -0.624532E-02
10 0.5889000 0.243374E-02 10 0.5889000 0.243374E-02
11 0.0564000 -0.442381E-03 11 0.0564000 -0.442381E-03
S 11 12 0.0230700 0.241924E-03
S 12
1 31700.0000000 -0.112162E-03 1 31700.0000000 -0.112162E-03
2 4755.0000000 -0.868512E-03 2 4755.0000000 -0.868512E-03
3 1082.0000000 -0.451330E-02 3 1082.0000000 -0.451330E-02
@ -343,7 +382,8 @@ S 11
9 1.6760000 0.604419E+00 9 1.6760000 0.604419E+00
10 0.5889000 0.441719E+00 10 0.5889000 0.441719E+00
11 0.0564000 0.130547E-01 11 0.0564000 0.130547E-01
S 11 12 0.0230700 -0.568085E-02
S 12
1 31700.0000000 0.170160E-04 1 31700.0000000 0.170160E-04
2 4755.0000000 0.130693E-03 2 4755.0000000 0.130693E-03
3 1082.0000000 0.687784E-03 3 1082.0000000 0.687784E-03
@ -355,13 +395,14 @@ S 11
9 1.6760000 -0.102595E+00 9 1.6760000 -0.102595E+00
10 0.5889000 -0.198945E+00 10 0.5889000 -0.198945E+00
11 0.0564000 0.655952E+00 11 0.0564000 0.655952E+00
S 1 12 0.0230700 0.431153E+00
1 0.0230700 1.0000000
S 1 S 1
1 0.7040000 1.0000000 1 0.7040000 1.0000000
S 1 S 1
1 0.0230700 1.0000000
S 1
1 0.0072500 1.0000000 1 0.0072500 1.0000000
P 7 P 8
1 138.1000000 0.579641E-02 1 138.1000000 0.579641E-02
2 32.2400000 0.415756E-01 2 32.2400000 0.415756E-01
3 9.9850000 0.162873E+00 3 9.9850000 0.162873E+00
@ -369,7 +410,8 @@ P 7
5 1.2310000 0.449988E+00 5 1.2310000 0.449988E+00
6 0.4177000 0.227507E+00 6 0.4177000 0.227507E+00
7 0.0651300 0.808247E-02 7 0.0651300 0.808247E-02
P 7 8 0.0205300 -0.196293E-02
P 8
1 138.1000000 -0.581531E-03 1 138.1000000 -0.581531E-03
2 32.2400000 -0.407306E-02 2 32.2400000 -0.407306E-02
3 9.9850000 -0.167937E-01 3 9.9850000 -0.167937E-01
@ -377,21 +419,22 @@ P 7
5 1.2310000 -0.521971E-01 5 1.2310000 -0.521971E-01
6 0.4177000 -0.168359E-01 6 0.4177000 -0.168359E-01
7 0.0651300 0.434613E+00 7 0.0651300 0.434613E+00
P 1 8 0.0205300 0.658218E+00
1 0.0205300 1.0000000
P 1 P 1
1 0.7610000 1.0000000 1 0.7610000 1.0000000
P 1 P 1
1 0.0205300 1.0000000
P 1
1 0.0063300 1.0000000 1 0.0063300 1.0000000
D 1
1 0.0973000 1.0000000
D 1 D 1
1 2.9490000 1.0000000 1 2.9490000 1.0000000
D 1 D 1
1 0.0973000 1.0000000
D 1
1 0.0468000 1.0000000 1 0.0468000 1.0000000
MAGNESIUM MAGNESIUM
S 11 S 12
1 47390.0000000 0.346023E-03 1 47390.0000000 0.346023E-03
2 7108.0000000 0.268077E-02 2 7108.0000000 0.268077E-02
3 1618.0000000 0.138367E-01 3 1618.0000000 0.138367E-01
@ -403,7 +446,8 @@ S 11
9 2.5420000 0.490884E-02 9 2.5420000 0.490884E-02
10 0.8787000 0.286460E-03 10 0.8787000 0.286460E-03
11 0.1077000 0.264590E-04 11 0.1077000 0.264590E-04
S 11 12 0.0399900 -0.112708E-04
S 12
1 47390.0000000 -0.877839E-04 1 47390.0000000 -0.877839E-04
2 7108.0000000 -0.674725E-03 2 7108.0000000 -0.674725E-03
3 1618.0000000 -0.355603E-02 3 1618.0000000 -0.355603E-02
@ -415,7 +459,8 @@ S 11
9 2.5420000 0.570454E+00 9 2.5420000 0.570454E+00
10 0.8787000 0.542309E+00 10 0.8787000 0.542309E+00
11 0.1077000 0.218128E-01 11 0.1077000 0.218128E-01
S 11 12 0.0399900 -0.827700E-02
S 12
1 47390.0000000 0.169628E-04 1 47390.0000000 0.169628E-04
2 7108.0000000 0.129865E-03 2 7108.0000000 0.129865E-03
3 1618.0000000 0.688831E-03 3 1618.0000000 0.688831E-03
@ -427,13 +472,14 @@ S 11
9 2.5420000 -0.134012E+00 9 2.5420000 -0.134012E+00
10 0.8787000 -0.256176E+00 10 0.8787000 -0.256176E+00
11 0.1077000 0.605856E+00 11 0.1077000 0.605856E+00
S 1 12 0.0399900 0.509446E+00
1 0.0399900 1.0000000
S 1 S 1
1 3.4220000 1.0000000 1 3.4220000 1.0000000
S 1 S 1
1 0.0399900 1.0000000
S 1
1 0.0148800 1.0000000 1 0.0148800 1.0000000
P 7 P 8
1 179.9000000 0.538161E-02 1 179.9000000 0.538161E-02
2 42.1400000 0.392418E-01 2 42.1400000 0.392418E-01
3 13.1300000 0.157445E+00 3 13.1300000 0.157445E+00
@ -441,7 +487,8 @@ P 7
5 1.6700000 0.457226E+00 5 1.6700000 0.457226E+00
6 0.5857000 0.215918E+00 6 0.5857000 0.215918E+00
7 0.1311000 0.664948E-02 7 0.1311000 0.664948E-02
P 7 8 0.0411200 -0.125304E-03
P 8
1 179.9000000 -0.865948E-03 1 179.9000000 -0.865948E-03
2 42.1400000 -0.615978E-02 2 42.1400000 -0.615978E-02
3 13.1300000 -0.261519E-01 3 13.1300000 -0.261519E-01
@ -449,21 +496,22 @@ P 7
5 1.6700000 -0.873906E-01 5 1.6700000 -0.873906E-01
6 0.5857000 -0.122990E-01 6 0.5857000 -0.122990E-01
7 0.1311000 0.502085E+00 7 0.1311000 0.502085E+00
P 1 8 0.0411200 0.597245E+00
1 0.0411200 1.0000000
P 1 P 1
1 8.2790000 1.0000000 1 8.2790000 1.0000000
P 1 P 1
1 0.0411200 1.0000000
P 1
1 0.0093500 1.0000000 1 0.0093500 1.0000000
D 1
1 0.1870000 1.0000000
D 1 D 1
1 3.7040000 1.0000000 1 3.7040000 1.0000000
D 1 D 1
1 0.1870000 1.0000000
D 1
1 0.0595000 1.0000000 1 0.0595000 1.0000000
ALUMINUM ALUMINUM
S 11 S 12
1 64150.0000000 0.290250E-03 1 64150.0000000 0.290250E-03
2 9617.0000000 0.225064E-02 2 9617.0000000 0.225064E-02
3 2189.0000000 0.116459E-01 3 2189.0000000 0.116459E-01
@ -475,7 +523,8 @@ S 11
9 3.3000000 0.115889E-01 9 3.3000000 0.115889E-01
10 1.1730000 -0.128385E-02 10 1.1730000 -0.128385E-02
11 0.1752000 0.425883E-03 11 0.1752000 0.425883E-03
S 11 12 0.0647300 -0.199280E-03
S 12
1 64150.0000000 -0.758048E-04 1 64150.0000000 -0.758048E-04
2 9617.0000000 -0.581791E-03 2 9617.0000000 -0.581791E-03
3 2189.0000000 -0.308113E-02 3 2189.0000000 -0.308113E-02
@ -487,7 +536,8 @@ S 11
9 3.3000000 0.541040E+00 9 3.3000000 0.541040E+00
10 1.1730000 0.578796E+00 10 1.1730000 0.578796E+00
11 0.1752000 0.288147E-01 11 0.1752000 0.288147E-01
S 11 12 0.0647300 -0.953795E-02
S 12
1 64150.0000000 0.175078E-04 1 64150.0000000 0.175078E-04
2 9617.0000000 0.134208E-03 2 9617.0000000 0.134208E-03
3 2189.0000000 0.712442E-03 3 2189.0000000 0.712442E-03
@ -499,13 +549,14 @@ S 11
9 3.3000000 -0.158788E+00 9 3.3000000 -0.158788E+00
10 1.1730000 -0.311694E+00 10 1.1730000 -0.311694E+00
11 0.1752000 0.620147E+00 11 0.1752000 0.620147E+00
S 1 12 0.0647300 0.520943E+00
1 0.0647300 1.0000000
S 1 S 1
1 4.0300000 1.0000000 1 4.0300000 1.0000000
S 1 S 1
1 0.0647300 1.0000000
S 1
1 0.0231000 1.0000000 1 0.0231000 1.0000000
P 7 P 8
1 258.8000000 0.406847E-02 1 258.8000000 0.406847E-02
2 60.8900000 0.306815E-01 2 60.8900000 0.306815E-01
3 19.1400000 0.129149E+00 3 19.1400000 0.129149E+00
@ -513,7 +564,8 @@ P 7
5 2.5740000 0.453815E+00 5 2.5740000 0.453815E+00
6 0.9572000 0.275066E+00 6 0.9572000 0.275066E+00
7 0.2099000 0.190807E-01 7 0.2099000 0.190807E-01
P 7 8 0.0598600 -0.312848E-02
P 8
1 258.8000000 -0.748053E-03 1 258.8000000 -0.748053E-03
2 60.8900000 -0.545796E-02 2 60.8900000 -0.545796E-02
3 19.1400000 -0.245371E-01 3 19.1400000 -0.245371E-01
@ -521,21 +573,22 @@ P 7
5 2.5740000 -0.983756E-01 5 2.5740000 -0.983756E-01
6 0.9572000 -0.260064E-01 6 0.9572000 -0.260064E-01
7 0.2099000 0.464020E+00 7 0.2099000 0.464020E+00
P 1 8 0.0598600 0.648870E+00
1 0.0598600 1.0000000
P 1 P 1
1 1.5290000 1.0000000 1 1.5290000 1.0000000
P 1 P 1
1 0.0598600 1.0000000
P 1
1 0.0153000 1.0000000 1 0.0153000 1.0000000
D 1
1 0.1890000 1.0000000
D 1 D 1
1 4.7250000 1.0000000 1 4.7250000 1.0000000
D 1 D 1
1 0.1890000 1.0000000
D 1
1 0.0535000 1.0000000 1 0.0535000 1.0000000
SILICON SILICON
S 11 S 12
1 78860.0000000 0.270443E-03 1 78860.0000000 0.270443E-03
2 11820.0000000 0.209717E-02 2 11820.0000000 0.209717E-02
3 2692.0000000 0.108506E-01 3 2692.0000000 0.108506E-01
@ -547,7 +600,8 @@ S 11
9 4.0530000 0.144952E-01 9 4.0530000 0.144952E-01
10 1.4820000 -0.203590E-02 10 1.4820000 -0.203590E-02
11 0.2517000 0.624186E-03 11 0.2517000 0.624186E-03
S 11 12 0.0924300 -0.282872E-03
S 12
1 78860.0000000 -0.723177E-04 1 78860.0000000 -0.723177E-04
2 11820.0000000 -0.555116E-03 2 11820.0000000 -0.555116E-03
3 2692.0000000 -0.293805E-02 3 2692.0000000 -0.293805E-02
@ -559,7 +613,8 @@ S 11
9 4.0530000 0.527190E+00 9 4.0530000 0.527190E+00
10 1.4820000 0.593251E+00 10 1.4820000 0.593251E+00
11 0.2517000 0.332652E-01 11 0.2517000 0.332652E-01
S 11 12 0.0924300 -0.973662E-02
S 12
1 78860.0000000 0.185113E-04 1 78860.0000000 0.185113E-04
2 11820.0000000 0.142236E-03 2 11820.0000000 0.142236E-03
3 2692.0000000 0.752185E-03 3 2692.0000000 0.752185E-03
@ -571,13 +626,14 @@ S 11
9 4.0530000 -0.178003E+00 9 4.0530000 -0.178003E+00
10 1.4820000 -0.346874E+00 10 1.4820000 -0.346874E+00
11 0.2517000 0.623020E+00 11 0.2517000 0.623020E+00
S 1 12 0.0924300 0.537712E+00
1 0.0924300 1.0000000
S 1 S 1
1 4.9590000 1.0000000 1 4.9590000 1.0000000
S 1 S 1
1 0.0924300 1.0000000
S 1
1 0.0332000 1.0000000 1 0.0332000 1.0000000
P 7 P 8
1 315.9000000 0.392656E-02 1 315.9000000 0.392656E-02
2 74.4200000 0.298811E-01 2 74.4200000 0.298811E-01
3 23.4800000 0.127212E+00 3 23.4800000 0.127212E+00
@ -585,7 +641,8 @@ P 7
5 3.2170000 0.455429E+00 5 3.2170000 0.455429E+00
6 1.2290000 0.268563E+00 6 1.2290000 0.268563E+00
7 0.2964000 0.188336E-01 7 0.2964000 0.188336E-01
P 7 8 0.0876800 -0.262431E-02
P 8
1 315.9000000 -0.858302E-03 1 315.9000000 -0.858302E-03
2 74.4200000 -0.630328E-02 2 74.4200000 -0.630328E-02
3 23.4800000 -0.288255E-01 3 23.4800000 -0.288255E-01
@ -593,21 +650,22 @@ P 7
5 3.2170000 -0.119493E+00 5 3.2170000 -0.119493E+00
6 1.2290000 -0.199581E-01 6 1.2290000 -0.199581E-01
7 0.2964000 0.510268E+00 7 0.2964000 0.510268E+00
P 1 8 0.0876800 0.600382E+00
1 0.0876800 1.0000000
P 1 P 1
1 1.9980000 1.0000000 1 1.9980000 1.0000000
P 1 P 1
1 0.0876800 1.0000000
P 1
1 0.0250000 1.0000000 1 0.0250000 1.0000000
D 1
1 0.2750000 1.0000000
D 1 D 1
1 5.8060000 1.0000000 1 5.8060000 1.0000000
D 1 D 1
1 0.2750000 1.0000000
D 1
1 0.0823000 1.0000000 1 0.0823000 1.0000000
PHOSPHORUS PHOSPHORUS
S 11 S 12
1 94840.0000000 0.255509E-03 1 94840.0000000 0.255509E-03
2 14220.0000000 0.198193E-02 2 14220.0000000 0.198193E-02
3 3236.0000000 0.102760E-01 3 3236.0000000 0.102760E-01
@ -619,7 +677,8 @@ S 11
9 4.8580000 0.164035E-01 9 4.8580000 0.164035E-01
10 1.8180000 -0.254255E-02 10 1.8180000 -0.254255E-02
11 0.3372000 0.748050E-03 11 0.3372000 0.748050E-03
S 11 12 0.1232000 -0.330963E-03
S 12
1 94840.0000000 -0.696939E-04 1 94840.0000000 -0.696939E-04
2 14220.0000000 -0.535266E-03 2 14220.0000000 -0.535266E-03
3 3236.0000000 -0.283709E-02 3 3236.0000000 -0.283709E-02
@ -631,7 +690,8 @@ S 11
9 4.8580000 0.518595E+00 9 4.8580000 0.518595E+00
10 1.8180000 0.601847E+00 10 1.8180000 0.601847E+00
11 0.3372000 0.368612E-01 11 0.3372000 0.368612E-01
S 11 12 0.1232000 -0.970759E-02
S 12
1 94840.0000000 0.191199E-04 1 94840.0000000 0.191199E-04
2 14220.0000000 0.147223E-03 2 14220.0000000 0.147223E-03
3 3236.0000000 0.777912E-03 3 3236.0000000 0.777912E-03
@ -643,13 +703,14 @@ S 11
9 4.8580000 -0.193387E+00 9 4.8580000 -0.193387E+00
10 1.8180000 -0.372097E+00 10 1.8180000 -0.372097E+00
11 0.3372000 0.624246E+00 11 0.3372000 0.624246E+00
S 1 12 0.1232000 0.551721E+00
1 0.1232000 1.0000000
S 1 S 1
1 5.9770000 1.0000000 1 5.9770000 1.0000000
S 1 S 1
1 0.1232000 1.0000000
S 1
1 0.0417000 1.0000000 1 0.0417000 1.0000000
P 7 P 8
1 370.5000000 0.395005E-02 1 370.5000000 0.395005E-02
2 87.3300000 0.302492E-01 2 87.3300000 0.302492E-01
3 27.5900000 0.129554E+00 3 27.5900000 0.129554E+00
@ -657,7 +718,8 @@ P 7
5 3.8250000 0.456992E+00 5 3.8250000 0.456992E+00
6 1.4940000 0.253086E+00 6 1.4940000 0.253086E+00
7 0.3921000 0.168798E-01 7 0.3921000 0.168798E-01
P 7 8 0.1186000 -0.207093E-02
P 8
1 370.5000000 -0.959832E-03 1 370.5000000 -0.959832E-03
2 87.3300000 -0.711177E-02 2 87.3300000 -0.711177E-02
3 27.5900000 -0.327122E-01 3 27.5900000 -0.327122E-01
@ -665,21 +727,22 @@ P 7
5 3.8250000 -0.135016E+00 5 3.8250000 -0.135016E+00
6 1.4940000 -0.910585E-02 6 1.4940000 -0.910585E-02
7 0.3921000 0.537802E+00 7 0.3921000 0.537802E+00
P 1 8 0.1186000 0.569066E+00
1 0.1186000 1.0000000
P 1 P 1
1 2.5240000 1.0000000 1 2.5240000 1.0000000
P 1 P 1
1 0.1186000 1.0000000
P 1
1 0.0343000 1.0000000 1 0.0343000 1.0000000
D 1
1 0.3730000 1.0000000
D 1 D 1
1 7.0200000 1.0000000 1 7.0200000 1.0000000
D 1 D 1
1 0.3730000 1.0000000
D 1
1 0.1130000 1.0000000 1 0.1130000 1.0000000
SULFUR SULFUR
S 11 S 12
1 110800.0000000 0.247635E-03 1 110800.0000000 0.247635E-03
2 16610.0000000 0.192026E-02 2 16610.0000000 0.192026E-02
3 3781.0000000 0.996192E-02 3 3781.0000000 0.996192E-02
@ -691,7 +754,8 @@ S 11
9 5.7200000 0.178971E-01 9 5.7200000 0.178971E-01
10 2.1820000 -0.297516E-02 10 2.1820000 -0.297516E-02
11 0.4327000 0.849522E-03 11 0.4327000 0.849522E-03
S 11 12 0.1570000 -0.367936E-03
S 12
1 110800.0000000 -0.687039E-04 1 110800.0000000 -0.687039E-04
2 16610.0000000 -0.527681E-03 2 16610.0000000 -0.527681E-03
3 3781.0000000 -0.279671E-02 3 3781.0000000 -0.279671E-02
@ -703,7 +767,8 @@ S 11
9 5.7200000 0.513194E+00 9 5.7200000 0.513194E+00
10 2.1820000 0.607120E+00 10 2.1820000 0.607120E+00
11 0.4327000 0.396753E-01 11 0.4327000 0.396753E-01
S 11 12 0.1570000 -0.946864E-02
S 12
1 110800.0000000 0.199077E-04 1 110800.0000000 0.199077E-04
2 16610.0000000 0.153483E-03 2 16610.0000000 0.153483E-03
3 3781.0000000 0.809503E-03 3 3781.0000000 0.809503E-03
@ -715,13 +780,14 @@ S 11
9 5.7200000 -0.207474E+00 9 5.7200000 -0.207474E+00
10 2.1820000 -0.392889E+00 10 2.1820000 -0.392889E+00
11 0.4327000 0.632840E+00 11 0.4327000 0.632840E+00
S 1 12 0.1570000 0.556924E+00
1 0.1570000 1.0000000
S 1 S 1
1 7.0830000 1.0000000 1 7.0830000 1.0000000
S 1 S 1
1 0.1570000 1.0000000
S 1
1 0.0507000 1.0000000 1 0.0507000 1.0000000
P 7 P 8
1 399.7000000 0.447541E-02 1 399.7000000 0.447541E-02
2 94.1900000 0.341708E-01 2 94.1900000 0.341708E-01
3 29.7500000 0.144250E+00 3 29.7500000 0.144250E+00
@ -729,7 +795,8 @@ P 7
5 4.1190000 0.459085E+00 5 4.1190000 0.459085E+00
6 1.6250000 0.206383E+00 6 1.6250000 0.206383E+00
7 0.4726000 0.102141E-01 7 0.4726000 0.102141E-01
P 7 8 0.1407000 -0.603122E-04
P 8
1 399.7000000 -0.116251E-02 1 399.7000000 -0.116251E-02
2 94.1900000 -0.865664E-02 2 94.1900000 -0.865664E-02
3 29.7500000 -0.390886E-01 3 29.7500000 -0.390886E-01
@ -737,21 +804,22 @@ P 7
5 4.1190000 -0.147994E+00 5 4.1190000 -0.147994E+00
6 1.6250000 0.301904E-01 6 1.6250000 0.301904E-01
7 0.4726000 0.561573E+00 7 0.4726000 0.561573E+00
P 1 8 0.1407000 0.534776E+00
1 0.1407000 1.0000000
P 1 P 1
1 3.0890000 1.0000000 1 3.0890000 1.0000000
P 1 P 1
1 0.1407000 1.0000000
P 1
1 0.0399000 1.0000000 1 0.0399000 1.0000000
D 1
1 0.4790000 1.0000000
D 1 D 1
1 8.3630000 1.0000000 1 8.3630000 1.0000000
D 1 D 1
1 0.4790000 1.0000000
D 1
1 0.1520000 1.0000000 1 0.1520000 1.0000000
CHLORINE CHLORINE
S 11 S 12
1 127900.0000000 0.241153E-03 1 127900.0000000 0.241153E-03
2 19170.0000000 0.187095E-02 2 19170.0000000 0.187095E-02
3 4363.0000000 0.970827E-02 3 4363.0000000 0.970827E-02
@ -763,7 +831,8 @@ S 11
9 6.6440000 0.191531E-01 9 6.6440000 0.191531E-01
10 2.5750000 -0.334792E-02 10 2.5750000 -0.334792E-02
11 0.5371000 0.929883E-03 11 0.5371000 0.929883E-03
S 11 12 0.1938000 -0.396379E-03
S 12
1 127900.0000000 -0.678922E-04 1 127900.0000000 -0.678922E-04
2 19170.0000000 -0.521836E-03 2 19170.0000000 -0.521836E-03
3 4363.0000000 -0.276513E-02 3 4363.0000000 -0.276513E-02
@ -775,7 +844,8 @@ S 11
9 6.6440000 0.509443E+00 9 6.6440000 0.509443E+00
10 2.5750000 0.610725E+00 10 2.5750000 0.610725E+00
11 0.5371000 0.421549E-01 11 0.5371000 0.421549E-01
S 11 12 0.1938000 -0.923427E-02
S 12
1 127900.0000000 0.204986E-04 1 127900.0000000 0.204986E-04
2 19170.0000000 0.158298E-03 2 19170.0000000 0.158298E-03
3 4363.0000000 0.833639E-03 3 4363.0000000 0.833639E-03
@ -787,13 +857,14 @@ S 11
9 6.6440000 -0.219312E+00 9 6.6440000 -0.219312E+00
10 2.5750000 -0.408773E+00 10 2.5750000 -0.408773E+00
11 0.5371000 0.638465E+00 11 0.5371000 0.638465E+00
S 1 12 0.1938000 0.562362E+00
1 0.1938000 1.0000000
S 1 S 1
1 8.2730000 1.0000000 1 8.2730000 1.0000000
S 1 S 1
1 0.1938000 1.0000000
S 1
1 0.0608000 1.0000000 1 0.0608000 1.0000000
P 7 P 8
1 417.6000000 0.525982E-02 1 417.6000000 0.525982E-02
2 98.3300000 0.398332E-01 2 98.3300000 0.398332E-01
3 31.0400000 0.164655E+00 3 31.0400000 0.164655E+00
@ -801,7 +872,8 @@ P 7
5 4.2490000 0.457072E+00 5 4.2490000 0.457072E+00
6 1.6240000 0.151636E+00 6 1.6240000 0.151636E+00
7 0.5322000 0.181615E-02 7 0.5322000 0.181615E-02
P 7 8 0.1620000 0.188296E-02
P 8
1 417.6000000 -0.143570E-02 1 417.6000000 -0.143570E-02
2 98.3300000 -0.107796E-01 2 98.3300000 -0.107796E-01
3 31.0400000 -0.470075E-01 3 31.0400000 -0.470075E-01
@ -809,21 +881,22 @@ P 7
5 4.2490000 -0.153275E+00 5 4.2490000 -0.153275E+00
6 1.6240000 0.894609E-01 6 1.6240000 0.894609E-01
7 0.5322000 0.579444E+00 7 0.5322000 0.579444E+00
P 1 8 0.1620000 0.483272E+00
1 0.1620000 1.0000000
P 1 P 1
1 3.6970000 1.0000000 1 3.6970000 1.0000000
P 1 P 1
1 0.1620000 1.0000000
P 1
1 0.0466000 1.0000000 1 0.0466000 1.0000000
D 1
1 0.6000000 1.0000000
D 1 D 1
1 9.8440000 1.0000000 1 9.8440000 1.0000000
D 1 D 1
1 0.6000000 1.0000000
D 1
1 0.1960000 1.0000000 1 0.1960000 1.0000000
ARGON ARGON
S 11 S 12
1 145700.0000000 0.236700E-03 1 145700.0000000 0.236700E-03
2 21840.0000000 0.183523E-02 2 21840.0000000 0.183523E-02
3 4972.0000000 0.952860E-02 3 4972.0000000 0.952860E-02
@ -835,7 +908,8 @@ S 11
9 7.6280000 0.200509E-01 9 7.6280000 0.200509E-01
10 2.9960000 -0.361000E-02 10 2.9960000 -0.361000E-02
11 0.6504000 0.975607E-03 11 0.6504000 0.975607E-03
S 11 12 0.2337000 -0.411316E-03
S 12
1 145700.0000000 -0.674910E-04 1 145700.0000000 -0.674910E-04
2 21840.0000000 -0.518522E-03 2 21840.0000000 -0.518522E-03
3 4972.0000000 -0.274825E-02 3 4972.0000000 -0.274825E-02
@ -847,7 +921,8 @@ S 11
9 7.6280000 0.507195E+00 9 7.6280000 0.507195E+00
10 2.9960000 0.612898E+00 10 2.9960000 0.612898E+00
11 0.6504000 0.442968E-01 11 0.6504000 0.442968E-01
S 11 12 0.2337000 -0.899278E-02
S 12
1 145700.0000000 0.210457E-04 1 145700.0000000 0.210457E-04
2 21840.0000000 0.162565E-03 2 21840.0000000 0.162565E-03
3 4972.0000000 0.855463E-03 3 4972.0000000 0.855463E-03
@ -859,13 +934,14 @@ S 11
9 7.6280000 -0.229769E+00 9 7.6280000 -0.229769E+00
10 2.9960000 -0.421006E+00 10 2.9960000 -0.421006E+00
11 0.6504000 0.642331E+00 11 0.6504000 0.642331E+00
S 1 12 0.2337000 0.567540E+00
1 0.2337000 1.0000000
S 1 S 1
1 9.5480000 1.0000000 1 9.5480000 1.0000000
S 1 S 1
1 0.2337000 1.0000000
S 1
1 0.0709000 1.0000000 1 0.0709000 1.0000000
P 7 P 8
1 453.7000000 0.570555E-02 1 453.7000000 0.570555E-02
2 106.8000000 0.430460E-01 2 106.8000000 0.430460E-01
3 33.7300000 0.176591E+00 3 33.7300000 0.176591E+00
@ -873,7 +949,8 @@ P 7
5 4.5940000 0.452549E+00 5 4.5940000 0.452549E+00
6 1.6780000 0.122801E+00 6 1.6780000 0.122801E+00
7 0.5909000 -0.445996E-02 7 0.5909000 -0.445996E-02
P 7 8 0.1852000 0.205225E-02
P 8
1 453.7000000 -0.160655E-02 1 453.7000000 -0.160655E-02
2 106.8000000 -0.121714E-01 2 106.8000000 -0.121714E-01
3 33.7300000 -0.520789E-01 3 33.7300000 -0.520789E-01
@ -881,17 +958,17 @@ P 7
5 4.5940000 -0.151619E+00 5 4.5940000 -0.151619E+00
6 1.6780000 0.142425E+00 6 1.6780000 0.142425E+00
7 0.5909000 0.584501E+00 7 0.5909000 0.584501E+00
P 1 8 0.1852000 0.437540E+00
1 0.1852000 1.0000000
P 1 P 1
1 4.3610000 1.0000000 1 4.3610000 1.0000000
P 1 P 1
1 0.1852000 1.0000000
P 1
1 0.0533000 1.0000000 1 0.0533000 1.0000000
D 1
1 0.7380000 1.0000000
D 1 D 1
1 11.4590000 1.0000000 1 11.4590000 1.0000000
D 1 D 1
1 0.7380000 1.0000000
D 1
1 0.2400000 1.0000000 1 0.2400000 1.0000000
$END

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@ -1,5 +1,20 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: aug-cc-pwCVDZ
! Description: DZP Double Zeta + Polarization + Tight Core +
! Diffuse
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
BORON BORON
S 8 S 9
1 4570.0000000 0.0006960 1 4570.0000000 0.0006960
2 685.9000000 0.0053530 2 685.9000000 0.0053530
3 156.5000000 0.0271340 3 156.5000000 0.0271340
@ -8,7 +23,8 @@ S 8
6 5.1310000 0.4484030 6 5.1310000 0.4484030
7 1.8980000 0.2901230 7 1.8980000 0.2901230
8 0.3329000 0.0143220 8 0.3329000 0.0143220
S 8 9 0.1043000 -0.0034860
S 9
1 4570.0000000 -0.0001390 1 4570.0000000 -0.0001390
2 685.9000000 -0.0010970 2 685.9000000 -0.0010970
3 156.5000000 -0.0054440 3 156.5000000 -0.0054440
@ -17,20 +33,22 @@ S 8
6 5.1310000 -0.1387320 6 5.1310000 -0.1387320
7 1.8980000 -0.1314820 7 1.8980000 -0.1314820
8 0.3329000 0.5395260 8 0.3329000 0.5395260
9 0.1043000 0.5807740
S 1
1 2.463000 1.000000
S 1 S 1
1 0.1043000 1.0000000 1 0.1043000 1.0000000
S 1
1 2.4630000 1.0000000
S 1 S 1
1 0.0310500 1.0000000 1 0.0310500 1.0000000
P 3 P 4
1 6.0010000 0.0354810 1 6.0010000 0.0354810
2 1.2410000 0.1980720 2 1.2410000 0.1980720
3 0.3364000 0.5052300 3 0.3364000 0.5052300
4 0.0953800 0.4794990
P 1
1 4.566000 1.000000
P 1 P 1
1 0.0953800 1.0000000 1 0.0953800 1.0000000
P 1
1 4.5660000 1.0000000
P 1 P 1
1 0.0237800 1.0000000 1 0.0237800 1.0000000
D 1 D 1
@ -39,7 +57,7 @@ D 1
1 0.0904000 1.0000000 1 0.0904000 1.0000000
CARBON CARBON
S 8 S 9
1 6665.0000000 0.0006920 1 6665.0000000 0.0006920
2 1000.0000000 0.0053290 2 1000.0000000 0.0053290
3 228.0000000 0.0270770 3 228.0000000 0.0270770
@ -48,7 +66,8 @@ S 8
6 7.4950000 0.4485640 6 7.4950000 0.4485640
7 2.7970000 0.2850740 7 2.7970000 0.2850740
8 0.5215000 0.0152040 8 0.5215000 0.0152040
S 8 9 0.1596000 -0.0031910
S 9
1 6665.0000000 -0.0001460 1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540 2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250 3 228.0000000 -0.0057250
@ -57,20 +76,22 @@ S 8
6 7.4950000 -0.1499810 6 7.4950000 -0.1499810
7 2.7970000 -0.1272620 7 2.7970000 -0.1272620
8 0.5215000 0.5445290 8 0.5215000 0.5445290
9 0.1596000 0.5804960
S 1
1 3.339000 1.000000
S 1 S 1
1 0.1596000 1.0000000 1 0.1596000 1.0000000
S 1
1 3.3390000 1.0000000
S 1 S 1
1 0.0469000 1.0000000 1 0.0469000 1.0000000
P 3 P 4
1 9.4390000 0.0381090 1 9.4390000 0.0381090
2 2.0020000 0.2094800 2 2.0020000 0.2094800
3 0.5456000 0.5085570 3 0.5456000 0.5085570
4 0.1517000 0.4688420
P 1
1 7.235000 1.000000
P 1 P 1
1 0.1517000 1.0000000 1 0.1517000 1.0000000
P 1
1 7.2350000 1.0000000
P 1 P 1
1 0.0404100 1.0000000 1 0.0404100 1.0000000
D 1 D 1
@ -79,7 +100,7 @@ D 1
1 0.1510000 1.0000000 1 0.1510000 1.0000000
NITROGEN NITROGEN
S 8 S 9
1 9046.0000000 0.0007000 1 9046.0000000 0.0007000
2 1357.0000000 0.0053890 2 1357.0000000 0.0053890
3 309.3000000 0.0274060 3 309.3000000 0.0274060
@ -88,7 +109,8 @@ S 8
6 10.2100000 0.4485400 6 10.2100000 0.4485400
7 3.8380000 0.2782380 7 3.8380000 0.2782380
8 0.7466000 0.0154400 8 0.7466000 0.0154400
S 8 9 0.2248000 -0.0028640
S 9
1 9046.0000000 -0.0001530 1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080 2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920 3 309.3000000 -0.0059920
@ -97,20 +119,22 @@ S 8
6 10.2100000 -0.1580780 6 10.2100000 -0.1580780
7 3.8380000 -0.1218310 7 3.8380000 -0.1218310
8 0.7466000 0.5490030 8 0.7466000 0.5490030
9 0.2248000 0.5788150
S 1
1 4.320000 1.000000
S 1 S 1
1 0.2248000 1.0000000 1 0.2248000 1.0000000
S 1
1 4.3200000 1.0000000
S 1 S 1
1 0.0612400 1.0000000 1 0.0612400 1.0000000
P 3 P 4
1 13.5500000 0.0399190 1 13.5500000 0.0399190
2 2.9170000 0.2171690 2 2.9170000 0.2171690
3 0.7973000 0.5103190 3 0.7973000 0.5103190
4 0.2185000 0.4622140
P 1
1 10.23900 1.000000
P 1 P 1
1 0.2185000 1.0000000 1 0.2185000 1.0000000
P 1
1 10.2390000 1.0000000
P 1 P 1
1 0.0561100 1.0000000 1 0.0561100 1.0000000
D 1 D 1
@ -119,7 +143,7 @@ D 1
1 0.2300000 1.0000000 1 0.2300000 1.0000000
OXYGEN OXYGEN
S 8 S 9
1 11720.0000000 0.0007100 1 11720.0000000 0.0007100
2 1759.0000000 0.0054700 2 1759.0000000 0.0054700
3 400.8000000 0.0278370 3 400.8000000 0.0278370
@ -128,7 +152,8 @@ S 8
6 13.2700000 0.4487190 6 13.2700000 0.4487190
7 5.0250000 0.2709520 7 5.0250000 0.2709520
8 1.0130000 0.0154580 8 1.0130000 0.0154580
S 8 9 0.3023000 -0.0025850
S 9
1 11720.0000000 -0.0001600 1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630 2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670 3 400.8000000 -0.0062670
@ -137,20 +162,22 @@ S 8
6 13.2700000 -0.1654110 6 13.2700000 -0.1654110
7 5.0250000 -0.1169550 7 5.0250000 -0.1169550
8 1.0130000 0.5573680 8 1.0130000 0.5573680
9 0.3023000 0.5727590
S 1
1 5.459000 1.000000
S 1 S 1
1 0.3023000 1.0000000 1 0.3023000 1.0000000
S 1
1 5.4590000 1.0000000
S 1 S 1
1 0.0789600 1.0000000 1 0.0789600 1.0000000
P 3 P 4
1 17.7000000 0.0430180 1 17.7000000 0.0430180
2 3.8540000 0.2289130 2 3.8540000 0.2289130
3 1.0460000 0.5087280 3 1.0460000 0.5087280
4 0.2753000 0.4605310
P 1
1 13.32000 1.000000
P 1 P 1
1 0.2753000 1.0000000 1 0.2753000 1.0000000
P 1
1 13.3200000 1.0000000
P 1 P 1
1 0.0685600 1.0000000 1 0.0685600 1.0000000
D 1 D 1
@ -159,7 +186,7 @@ D 1
1 0.3320000 1.0000000 1 0.3320000 1.0000000
FLUORINE FLUORINE
S 8 S 9
1 14710.0000000 0.0007210 1 14710.0000000 0.0007210
2 2207.0000000 0.0055530 2 2207.0000000 0.0055530
3 502.8000000 0.0282670 3 502.8000000 0.0282670
@ -168,7 +195,8 @@ S 8
6 16.7000000 0.4486410 6 16.7000000 0.4486410
7 6.3560000 0.2647610 7 6.3560000 0.2647610
8 1.3160000 0.0153330 8 1.3160000 0.0153330
S 8 9 0.3897000 -0.0023320
S 9
1 14710.0000000 -0.0001650 1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080 2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950 3 502.8000000 -0.0064950
@ -177,20 +205,22 @@ S 8
6 16.7000000 -0.1707760 6 16.7000000 -0.1707760
7 6.3560000 -0.1123270 7 6.3560000 -0.1123270
8 1.3160000 0.5628140 8 1.3160000 0.5628140
9 0.3897000 0.5687780
S 1
1 6.724000 1.000000
S 1 S 1
1 0.3897000 1.0000000 1 0.3897000 1.0000000
S 1
1 6.7240000 1.0000000
S 1 S 1
1 0.0986300 1.0000000 1 0.0986300 1.0000000
P 3 P 4
1 22.6700000 0.0448780 1 22.6700000 0.0448780
2 4.9770000 0.2357180 2 4.9770000 0.2357180
3 1.3470000 0.5085210 3 1.3470000 0.5085210
4 0.3471000 0.4581200
P 1
1 16.80300 1.000000
P 1 P 1
1 0.3471000 1.0000000 1 0.3471000 1.0000000
P 1
1 16.8030000 1.0000000
P 1 P 1
1 0.0850200 1.0000000 1 0.0850200 1.0000000
D 1 D 1
@ -199,7 +229,7 @@ D 1
1 0.4640000 1.0000000 1 0.4640000 1.0000000
NEON NEON
S 8 S 9
1 17880.0000000 0.0007380 1 17880.0000000 0.0007380
2 2683.0000000 0.0056770 2 2683.0000000 0.0056770
3 611.5000000 0.0288830 3 611.5000000 0.0288830
@ -208,7 +238,8 @@ S 8
6 20.4200000 0.4483240 6 20.4200000 0.4483240
7 7.8100000 0.2580260 7 7.8100000 0.2580260
8 1.6530000 0.0150630 8 1.6530000 0.0150630
S 8 9 0.4869000 -0.0021000
S 9
1 17880.0000000 -0.0001720 1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570 2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370 3 611.5000000 -0.0067370
@ -217,20 +248,22 @@ S 8
6 20.4200000 -0.1752270 6 20.4200000 -0.1752270
7 7.8100000 -0.1070380 7 7.8100000 -0.1070380
8 1.6530000 0.5670500 8 1.6530000 0.5670500
9 0.4869000 0.5652160
S 1
1 8.116000 1.000000
S 1 S 1
1 0.4869000 1.0000000 1 0.4869000 1.0000000
S 1
1 8.1160000 1.0000000
S 1 S 1
1 0.1230000 1.0000000 1 0.1230000 1.0000000
P 3 P 4
1 28.3900000 0.0460870 1 28.3900000 0.0460870
2 6.2700000 0.2401810 2 6.2700000 0.2401810
3 1.6950000 0.5087440 3 1.6950000 0.5087440
4 0.4317000 0.4556600
P 1
1 20.65800 1.000000
P 1 P 1
1 0.4317000 1.0000000 1 0.4317000 1.0000000
P 1
1 20.6580000 1.0000000
P 1 P 1
1 0.1064000 1.0000000 1 0.1064000 1.0000000
D 1 D 1
@ -239,7 +272,7 @@ D 1
1 0.6310000 1.0000000 1 0.6310000 1.0000000
ALUMINUM ALUMINUM
S 11 S 12
1 64150.0000000 0.290250E-03 1 64150.0000000 0.290250E-03
2 9617.0000000 0.225064E-02 2 9617.0000000 0.225064E-02
3 2189.0000000 0.116459E-01 3 2189.0000000 0.116459E-01
@ -251,7 +284,8 @@ S 11
9 3.3000000 0.115889E-01 9 3.3000000 0.115889E-01
10 1.1730000 -0.128385E-02 10 1.1730000 -0.128385E-02
11 0.1752000 0.425883E-03 11 0.1752000 0.425883E-03
S 11 12 0.0647300 -0.199280E-03
S 12
1 64150.0000000 -0.758048E-04 1 64150.0000000 -0.758048E-04
2 9617.0000000 -0.581791E-03 2 9617.0000000 -0.581791E-03
3 2189.0000000 -0.308113E-02 3 2189.0000000 -0.308113E-02
@ -263,7 +297,8 @@ S 11
9 3.3000000 0.541040E+00 9 3.3000000 0.541040E+00
10 1.1730000 0.578796E+00 10 1.1730000 0.578796E+00
11 0.1752000 0.288147E-01 11 0.1752000 0.288147E-01
S 11 12 0.0647300 -0.953795E-02
S 12
1 64150.0000000 0.175078E-04 1 64150.0000000 0.175078E-04
2 9617.0000000 0.134208E-03 2 9617.0000000 0.134208E-03
3 2189.0000000 0.712442E-03 3 2189.0000000 0.712442E-03
@ -275,13 +310,14 @@ S 11
9 3.3000000 -0.158788E+00 9 3.3000000 -0.158788E+00
10 1.1730000 -0.311694E+00 10 1.1730000 -0.311694E+00
11 0.1752000 0.620147E+00 11 0.1752000 0.620147E+00
12 0.0647300 0.520943E+00
S 1
1 3.599000 1.000000
S 1 S 1
1 0.0647300 1.0000000 1 0.0647300 1.0000000
S 1
1 3.5990000 1.0000000
S 1 S 1
1 0.0231000 1.0000000 1 0.0231000 1.0000000
P 7 P 8
1 258.8000000 0.406847E-02 1 258.8000000 0.406847E-02
2 60.8900000 0.306815E-01 2 60.8900000 0.306815E-01
3 19.1400000 0.129149E+00 3 19.1400000 0.129149E+00
@ -289,7 +325,8 @@ P 7
5 2.5740000 0.453815E+00 5 2.5740000 0.453815E+00
6 0.9572000 0.275066E+00 6 0.9572000 0.275066E+00
7 0.2099000 0.190807E-01 7 0.2099000 0.190807E-01
P 7 8 0.0598600 -0.312848E-02
P 8
1 258.8000000 -0.748053E-03 1 258.8000000 -0.748053E-03
2 60.8900000 -0.545796E-02 2 60.8900000 -0.545796E-02
3 19.1400000 -0.245371E-01 3 19.1400000 -0.245371E-01
@ -297,21 +334,22 @@ P 7
5 2.5740000 -0.983756E-01 5 2.5740000 -0.983756E-01
6 0.9572000 -0.260064E-01 6 0.9572000 -0.260064E-01
7 0.2099000 0.464020E+00 7 0.2099000 0.464020E+00
8 0.0598600 0.648870E+00
P 1
1 0.928000 1.000000
P 1 P 1
1 0.0598600 1.0000000 1 0.0598600 1.0000000
P 1
1 0.9280000 1.0000000
P 1 P 1
1 0.0153000 1.0000000 1 0.0153000 1.0000000
D 1 D 1
1 0.1890000 1.0000000 1 1.792000 1.000000
D 1 D 1
1 1.7920000 1.0000000 1 0.1890000 1.0000000
D 1 D 1
1 0.0535000 1.0000000 1 0.0535000 1.0000000
SILICON SILICON
S 11 S 12
1 78860.0000000 0.270443E-03 1 78860.0000000 0.270443E-03
2 11820.0000000 0.209717E-02 2 11820.0000000 0.209717E-02
3 2692.0000000 0.108506E-01 3 2692.0000000 0.108506E-01
@ -323,7 +361,8 @@ S 11
9 4.0530000 0.144952E-01 9 4.0530000 0.144952E-01
10 1.4820000 -0.203590E-02 10 1.4820000 -0.203590E-02
11 0.2517000 0.624186E-03 11 0.2517000 0.624186E-03
S 11 12 0.0924300 -0.282872E-03
S 12
1 78860.0000000 -0.723177E-04 1 78860.0000000 -0.723177E-04
2 11820.0000000 -0.555116E-03 2 11820.0000000 -0.555116E-03
3 2692.0000000 -0.293805E-02 3 2692.0000000 -0.293805E-02
@ -335,7 +374,8 @@ S 11
9 4.0530000 0.527190E+00 9 4.0530000 0.527190E+00
10 1.4820000 0.593251E+00 10 1.4820000 0.593251E+00
11 0.2517000 0.332652E-01 11 0.2517000 0.332652E-01
S 11 12 0.0924300 -0.973662E-02
S 12
1 78860.0000000 0.185113E-04 1 78860.0000000 0.185113E-04
2 11820.0000000 0.142236E-03 2 11820.0000000 0.142236E-03
3 2692.0000000 0.752185E-03 3 2692.0000000 0.752185E-03
@ -347,13 +387,14 @@ S 11
9 4.0530000 -0.178003E+00 9 4.0530000 -0.178003E+00
10 1.4820000 -0.346874E+00 10 1.4820000 -0.346874E+00
11 0.2517000 0.623020E+00 11 0.2517000 0.623020E+00
12 0.0924300 0.537712E+00
S 1
1 4.499000 1.000000
S 1 S 1
1 0.0924300 1.0000000 1 0.0924300 1.0000000
S 1
1 4.4990000 1.0000000
S 1 S 1
1 0.0332000 1.0000000 1 0.0332000 1.0000000
P 7 P 8
1 315.9000000 0.392656E-02 1 315.9000000 0.392656E-02
2 74.4200000 0.298811E-01 2 74.4200000 0.298811E-01
3 23.4800000 0.127212E+00 3 23.4800000 0.127212E+00
@ -361,7 +402,8 @@ P 7
5 3.2170000 0.455429E+00 5 3.2170000 0.455429E+00
6 1.2290000 0.268563E+00 6 1.2290000 0.268563E+00
7 0.2964000 0.188336E-01 7 0.2964000 0.188336E-01
P 7 8 0.0876800 -0.262431E-02
P 8
1 315.9000000 -0.858302E-03 1 315.9000000 -0.858302E-03
2 74.4200000 -0.630328E-02 2 74.4200000 -0.630328E-02
3 23.4800000 -0.288255E-01 3 23.4800000 -0.288255E-01
@ -369,21 +411,22 @@ P 7
5 3.2170000 -0.119493E+00 5 3.2170000 -0.119493E+00
6 1.2290000 -0.199581E-01 6 1.2290000 -0.199581E-01
7 0.2964000 0.510268E+00 7 0.2964000 0.510268E+00
8 0.0876800 0.600382E+00
P 1
1 1.388000 1.000000
P 1 P 1
1 0.0876800 1.0000000 1 0.0876800 1.0000000
P 1
1 1.3880000 1.0000000
P 1 P 1
1 0.0250000 1.0000000 1 0.0250000 1.0000000
D 1 D 1
1 0.2750000 1.0000000 1 2.277000 1.000000
D 1 D 1
1 2.2770000 1.0000000 1 0.2750000 1.0000000
D 1 D 1
1 0.0823000 1.0000000 1 0.0823000 1.0000000
PHOSPHORUS PHOSPHORUS
S 11 S 12
1 94840.0000000 0.255509E-03 1 94840.0000000 0.255509E-03
2 14220.0000000 0.198193E-02 2 14220.0000000 0.198193E-02
3 3236.0000000 0.102760E-01 3 3236.0000000 0.102760E-01
@ -395,7 +438,8 @@ S 11
9 4.8580000 0.164035E-01 9 4.8580000 0.164035E-01
10 1.8180000 -0.254255E-02 10 1.8180000 -0.254255E-02
11 0.3372000 0.748050E-03 11 0.3372000 0.748050E-03
S 11 12 0.1232000 -0.330963E-03
S 12
1 94840.0000000 -0.696939E-04 1 94840.0000000 -0.696939E-04
2 14220.0000000 -0.535266E-03 2 14220.0000000 -0.535266E-03
3 3236.0000000 -0.283709E-02 3 3236.0000000 -0.283709E-02
@ -407,7 +451,8 @@ S 11
9 4.8580000 0.518595E+00 9 4.8580000 0.518595E+00
10 1.8180000 0.601847E+00 10 1.8180000 0.601847E+00
11 0.3372000 0.368612E-01 11 0.3372000 0.368612E-01
S 11 12 0.1232000 -0.970759E-02
S 12
1 94840.0000000 0.191199E-04 1 94840.0000000 0.191199E-04
2 14220.0000000 0.147223E-03 2 14220.0000000 0.147223E-03
3 3236.0000000 0.777912E-03 3 3236.0000000 0.777912E-03
@ -419,13 +464,14 @@ S 11
9 4.8580000 -0.193387E+00 9 4.8580000 -0.193387E+00
10 1.8180000 -0.372097E+00 10 1.8180000 -0.372097E+00
11 0.3372000 0.624246E+00 11 0.3372000 0.624246E+00
12 0.1232000 0.551721E+00
S 1
1 5.474000 1.000000
S 1 S 1
1 0.1232000 1.0000000 1 0.1232000 1.0000000
S 1
1 5.4740000 1.0000000
S 1 S 1
1 0.0417000 1.0000000 1 0.0417000 1.0000000
P 7 P 8
1 370.5000000 0.395005E-02 1 370.5000000 0.395005E-02
2 87.3300000 0.302492E-01 2 87.3300000 0.302492E-01
3 27.5900000 0.129554E+00 3 27.5900000 0.129554E+00
@ -433,7 +479,8 @@ P 7
5 3.8250000 0.456992E+00 5 3.8250000 0.456992E+00
6 1.4940000 0.253086E+00 6 1.4940000 0.253086E+00
7 0.3921000 0.168798E-01 7 0.3921000 0.168798E-01
P 7 8 0.1186000 -0.207093E-02
P 8
1 370.5000000 -0.959832E-03 1 370.5000000 -0.959832E-03
2 87.3300000 -0.711177E-02 2 87.3300000 -0.711177E-02
3 27.5900000 -0.327122E-01 3 27.5900000 -0.327122E-01
@ -441,21 +488,22 @@ P 7
5 3.8250000 -0.135016E+00 5 3.8250000 -0.135016E+00
6 1.4940000 -0.910585E-02 6 1.4940000 -0.910585E-02
7 0.3921000 0.537802E+00 7 0.3921000 0.537802E+00
8 0.1186000 0.569066E+00
P 1
1 1.939000 1.000000
P 1 P 1
1 0.1186000 1.0000000 1 0.1186000 1.0000000
P 1
1 1.9390000 1.0000000
P 1 P 1
1 0.0343000 1.0000000 1 0.0343000 1.0000000
D 1 D 1
1 0.3730000 1.0000000 1 2.760000 1.000000
D 1 D 1
1 2.7600000 1.0000000 1 0.3730000 1.0000000
D 1 D 1
1 0.1130000 1.0000000 1 0.1130000 1.0000000
SULFUR SULFUR
S 11 S 12
1 110800.0000000 0.247635E-03 1 110800.0000000 0.247635E-03
2 16610.0000000 0.192026E-02 2 16610.0000000 0.192026E-02
3 3781.0000000 0.996192E-02 3 3781.0000000 0.996192E-02
@ -467,7 +515,8 @@ S 11
9 5.7200000 0.178971E-01 9 5.7200000 0.178971E-01
10 2.1820000 -0.297516E-02 10 2.1820000 -0.297516E-02
11 0.4327000 0.849522E-03 11 0.4327000 0.849522E-03
S 11 12 0.1570000 -0.367936E-03
S 12
1 110800.0000000 -0.687039E-04 1 110800.0000000 -0.687039E-04
2 16610.0000000 -0.527681E-03 2 16610.0000000 -0.527681E-03
3 3781.0000000 -0.279671E-02 3 3781.0000000 -0.279671E-02
@ -479,7 +528,8 @@ S 11
9 5.7200000 0.513194E+00 9 5.7200000 0.513194E+00
10 2.1820000 0.607120E+00 10 2.1820000 0.607120E+00
11 0.4327000 0.396753E-01 11 0.4327000 0.396753E-01
S 11 12 0.1570000 -0.946864E-02
S 12
1 110800.0000000 0.199077E-04 1 110800.0000000 0.199077E-04
2 16610.0000000 0.153483E-03 2 16610.0000000 0.153483E-03
3 3781.0000000 0.809503E-03 3 3781.0000000 0.809503E-03
@ -491,13 +541,14 @@ S 11
9 5.7200000 -0.207474E+00 9 5.7200000 -0.207474E+00
10 2.1820000 -0.392889E+00 10 2.1820000 -0.392889E+00
11 0.4327000 0.632840E+00 11 0.4327000 0.632840E+00
12 0.1570000 0.556924E+00
S 1
1 6.501000 1.000000
S 1 S 1
1 0.1570000 1.0000000 1 0.1570000 1.0000000
S 1
1 6.5010000 1.0000000
S 1 S 1
1 0.0507000 1.0000000 1 0.0507000 1.0000000
P 7 P 8
1 399.7000000 0.447541E-02 1 399.7000000 0.447541E-02
2 94.1900000 0.341708E-01 2 94.1900000 0.341708E-01
3 29.7500000 0.144250E+00 3 29.7500000 0.144250E+00
@ -505,7 +556,8 @@ P 7
5 4.1190000 0.459085E+00 5 4.1190000 0.459085E+00
6 1.6250000 0.206383E+00 6 1.6250000 0.206383E+00
7 0.4726000 0.102141E-01 7 0.4726000 0.102141E-01
P 7 8 0.1407000 -0.603122E-04
P 8
1 399.7000000 -0.116251E-02 1 399.7000000 -0.116251E-02
2 94.1900000 -0.865664E-02 2 94.1900000 -0.865664E-02
3 29.7500000 -0.390886E-01 3 29.7500000 -0.390886E-01
@ -513,21 +565,22 @@ P 7
5 4.1190000 -0.147994E+00 5 4.1190000 -0.147994E+00
6 1.6250000 0.301904E-01 6 1.6250000 0.301904E-01
7 0.4726000 0.561573E+00 7 0.4726000 0.561573E+00
8 0.1407000 0.534776E+00
P 1
1 2.503000 1.000000
P 1 P 1
1 0.1407000 1.0000000 1 0.1407000 1.0000000
P 1
1 2.5030000 1.0000000
P 1 P 1
1 0.0399000 1.0000000 1 0.0399000 1.0000000
D 1 D 1
1 0.4790000 1.0000000 1 3.211000 1.000000
D 1 D 1
1 3.2110000 1.0000000 1 0.4790000 1.0000000
D 1 D 1
1 0.1520000 1.0000000 1 0.1520000 1.0000000
CHLORINE CHLORINE
S 11 S 12
1 127900.0000000 0.241153E-03 1 127900.0000000 0.241153E-03
2 19170.0000000 0.187095E-02 2 19170.0000000 0.187095E-02
3 4363.0000000 0.970827E-02 3 4363.0000000 0.970827E-02
@ -539,7 +592,8 @@ S 11
9 6.6440000 0.191531E-01 9 6.6440000 0.191531E-01
10 2.5750000 -0.334792E-02 10 2.5750000 -0.334792E-02
11 0.5371000 0.929883E-03 11 0.5371000 0.929883E-03
S 11 12 0.1938000 -0.396379E-03
S 12
1 127900.0000000 -0.678922E-04 1 127900.0000000 -0.678922E-04
2 19170.0000000 -0.521836E-03 2 19170.0000000 -0.521836E-03
3 4363.0000000 -0.276513E-02 3 4363.0000000 -0.276513E-02
@ -551,7 +605,8 @@ S 11
9 6.6440000 0.509443E+00 9 6.6440000 0.509443E+00
10 2.5750000 0.610725E+00 10 2.5750000 0.610725E+00
11 0.5371000 0.421549E-01 11 0.5371000 0.421549E-01
S 11 12 0.1938000 -0.923427E-02
S 12
1 127900.0000000 0.204986E-04 1 127900.0000000 0.204986E-04
2 19170.0000000 0.158298E-03 2 19170.0000000 0.158298E-03
3 4363.0000000 0.833639E-03 3 4363.0000000 0.833639E-03
@ -563,13 +618,14 @@ S 11
9 6.6440000 -0.219312E+00 9 6.6440000 -0.219312E+00
10 2.5750000 -0.408773E+00 10 2.5750000 -0.408773E+00
11 0.5371000 0.638465E+00 11 0.5371000 0.638465E+00
12 0.1938000 0.562362E+00
S 1
1 7.591000 1.000000
S 1 S 1
1 0.1938000 1.0000000 1 0.1938000 1.0000000
S 1
1 7.5910000 1.0000000
S 1 S 1
1 0.0608000 1.0000000 1 0.0608000 1.0000000
P 7 P 8
1 417.6000000 0.525982E-02 1 417.6000000 0.525982E-02
2 98.3300000 0.398332E-01 2 98.3300000 0.398332E-01
3 31.0400000 0.164655E+00 3 31.0400000 0.164655E+00
@ -577,7 +633,8 @@ P 7
5 4.2490000 0.457072E+00 5 4.2490000 0.457072E+00
6 1.6240000 0.151636E+00 6 1.6240000 0.151636E+00
7 0.5322000 0.181615E-02 7 0.5322000 0.181615E-02
P 7 8 0.1620000 0.188296E-02
P 8
1 417.6000000 -0.143570E-02 1 417.6000000 -0.143570E-02
2 98.3300000 -0.107796E-01 2 98.3300000 -0.107796E-01
3 31.0400000 -0.470075E-01 3 31.0400000 -0.470075E-01
@ -585,21 +642,22 @@ P 7
5 4.2490000 -0.153275E+00 5 4.2490000 -0.153275E+00
6 1.6240000 0.894609E-01 6 1.6240000 0.894609E-01
7 0.5322000 0.579444E+00 7 0.5322000 0.579444E+00
8 0.1620000 0.483272E+00
P 1
1 3.092000 1.000000
P 1 P 1
1 0.1620000 1.0000000 1 0.1620000 1.0000000
P 1
1 3.0920000 1.0000000
P 1 P 1
1 0.0466000 1.0000000 1 0.0466000 1.0000000
D 1 D 1
1 0.6000000 1.0000000 1 3.701000 1.000000
D 1 D 1
1 3.7010000 1.0000000 1 0.6000000 1.0000000
D 1 D 1
1 0.1960000 1.0000000 1 0.1960000 1.0000000
ARGON ARGON
S 11 S 12
1 145700.0000000 0.236700E-03 1 145700.0000000 0.236700E-03
2 21840.0000000 0.183523E-02 2 21840.0000000 0.183523E-02
3 4972.0000000 0.952860E-02 3 4972.0000000 0.952860E-02
@ -611,7 +669,8 @@ S 11
9 7.6280000 0.200509E-01 9 7.6280000 0.200509E-01
10 2.9960000 -0.361000E-02 10 2.9960000 -0.361000E-02
11 0.6504000 0.975607E-03 11 0.6504000 0.975607E-03
S 11 12 0.2337000 -0.411316E-03
S 12
1 145700.0000000 -0.674910E-04 1 145700.0000000 -0.674910E-04
2 21840.0000000 -0.518522E-03 2 21840.0000000 -0.518522E-03
3 4972.0000000 -0.274825E-02 3 4972.0000000 -0.274825E-02
@ -623,7 +682,8 @@ S 11
9 7.6280000 0.507195E+00 9 7.6280000 0.507195E+00
10 2.9960000 0.612898E+00 10 2.9960000 0.612898E+00
11 0.6504000 0.442968E-01 11 0.6504000 0.442968E-01
S 11 12 0.2337000 -0.899278E-02
S 12
1 145700.0000000 0.210457E-04 1 145700.0000000 0.210457E-04
2 21840.0000000 0.162565E-03 2 21840.0000000 0.162565E-03
3 4972.0000000 0.855463E-03 3 4972.0000000 0.855463E-03
@ -635,13 +695,14 @@ S 11
9 7.6280000 -0.229769E+00 9 7.6280000 -0.229769E+00
10 2.9960000 -0.421006E+00 10 2.9960000 -0.421006E+00
11 0.6504000 0.642331E+00 11 0.6504000 0.642331E+00
12 0.2337000 0.567540E+00
S 1
1 8.742000 1.000000
S 1 S 1
1 0.2337000 1.0000000 1 0.2337000 1.0000000
S 1
1 8.7420000 1.0000000
S 1 S 1
1 0.0709000 1.0000000 1 0.0709000 1.0000000
P 7 P 8
1 453.7000000 0.570555E-02 1 453.7000000 0.570555E-02
2 106.8000000 0.430460E-01 2 106.8000000 0.430460E-01
3 33.7300000 0.176591E+00 3 33.7300000 0.176591E+00
@ -649,7 +710,8 @@ P 7
5 4.5940000 0.452549E+00 5 4.5940000 0.452549E+00
6 1.6780000 0.122801E+00 6 1.6780000 0.122801E+00
7 0.5909000 -0.445996E-02 7 0.5909000 -0.445996E-02
P 7 8 0.1852000 0.205225E-02
P 8
1 453.7000000 -0.160655E-02 1 453.7000000 -0.160655E-02
2 106.8000000 -0.121714E-01 2 106.8000000 -0.121714E-01
3 33.7300000 -0.520789E-01 3 33.7300000 -0.520789E-01
@ -657,17 +719,17 @@ P 7
5 4.5940000 -0.151619E+00 5 4.5940000 -0.151619E+00
6 1.6780000 0.142425E+00 6 1.6780000 0.142425E+00
7 0.5909000 0.584501E+00 7 0.5909000 0.584501E+00
8 0.1852000 0.437540E+00
P 1
1 3.711000 1.000000
P 1 P 1
1 0.1852000 1.0000000 1 0.1852000 1.0000000
P 1
1 3.7110000 1.0000000
P 1 P 1
1 0.0533000 1.0000000 1 0.0533000 1.0000000
D 1 D 1
1 4.251000 1.000000
D 1
1 0.7380000 1.0000000 1 0.7380000 1.0000000
D 1
1 4.2510000 1.0000000
D 1 D 1
1 0.2400000 1.0000000 1 0.2400000 1.0000000
$END

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@ -1,5 +1,19 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: cc-pCVDZ
! Description: DZP Double Zeta + Polarization + Tight Core
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
LITHIUM LITHIUM
S 8 S 9
1 1469.0000000 0.0007660 1 1469.0000000 0.0007660
2 220.5000000 0.0058920 2 220.5000000 0.0058920
3 50.2600000 0.0296710 3 50.2600000 0.0296710
@ -8,7 +22,8 @@ S 8
6 1.5800000 0.4531230 6 1.5800000 0.4531230
7 0.5640000 0.2747740 7 0.5640000 0.2747740
8 0.0734500 0.0097510 8 0.0734500 0.0097510
S 8 9 0.0280500 -0.0031800
S 9
1 1469.0000000 -0.0001200 1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230 2 220.5000000 -0.0009230
3 50.2600000 -0.0046890 3 50.2600000 -0.0046890
@ -17,23 +32,25 @@ S 8
6 1.5800000 -0.0960090 6 1.5800000 -0.0960090
7 0.5640000 -0.1363800 7 0.5640000 -0.1363800
8 0.0734500 0.5751020 8 0.0734500 0.5751020
S 1 9 0.0280500 0.5176610
1 0.0280500 1.0000000
S 1 S 1
1 0.9060000 1.0000000 1 0.9060000 1.0000000
P 3 S 1
1 0.0280500 1.0000000
P 4
1 1.5340000 0.0227840 1 1.5340000 0.0227840
2 0.2749000 0.1391070 2 0.2749000 0.1391070
3 0.0736200 0.5003750 3 0.0736200 0.5003750
P 1 4 0.0240300 0.5084740
1 0.0240300 1.0000000
P 1 P 1
1 3.2420000 1.0000000 1 3.2420000 1.0000000
P 1
1 0.0240300 1.0000000
D 1 D 1
1 0.1239000 1.0000000 1 0.1239000 1.0000000
BERYLLIUM BERYLLIUM
S 8 S 9
1 2940.0000000 0.0006800 1 2940.0000000 0.0006800
2 441.2000000 0.0052360 2 441.2000000 0.0052360
3 100.5000000 0.0266060 3 100.5000000 0.0266060
@ -42,7 +59,8 @@ S 8
6 3.1960000 0.4514690 6 3.1960000 0.4514690
7 1.1590000 0.2950740 7 1.1590000 0.2950740
8 0.1811000 0.0125870 8 0.1811000 0.0125870
S 8 9 0.0589000 -0.0037560
S 9
1 2940.0000000 -0.0001230 1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660 2 441.2000000 -0.0009660
3 100.5000000 -0.0048310 3 100.5000000 -0.0048310
@ -51,23 +69,25 @@ S 8
6 3.1960000 -0.1207230 6 3.1960000 -0.1207230
7 1.1590000 -0.1334350 7 1.1590000 -0.1334350
8 0.1811000 0.5307670 8 0.1811000 0.5307670
S 1 9 0.0589000 0.5801170
1 0.0589000 1.0000000
S 1 S 1
1 1.8600000 1.0000000 1 1.8600000 1.0000000
P 3 S 1
1 0.0589000 1.0000000
P 4
1 3.6190000 0.0291110 1 3.6190000 0.0291110
2 0.7110000 0.1693650 2 0.7110000 0.1693650
3 0.1951000 0.5134580 3 0.1951000 0.5134580
P 1 4 0.0601800 0.4793380
1 0.0601800 1.0000000
P 1 P 1
1 6.1630000 1.0000000 1 6.1630000 1.0000000
P 1
1 0.0601800 1.0000000
D 1 D 1
1 0.2380000 1.0000000 1 0.2380000 1.0000000
BORON BORON
S 8 S 9
1 4570.0000000 0.0006960 1 4570.0000000 0.0006960
2 685.9000000 0.0053530 2 685.9000000 0.0053530
3 156.5000000 0.0271340 3 156.5000000 0.0271340
@ -76,7 +96,8 @@ S 8
6 5.1310000 0.4484030 6 5.1310000 0.4484030
7 1.8980000 0.2901230 7 1.8980000 0.2901230
8 0.3329000 0.0143220 8 0.3329000 0.0143220
S 8 9 0.1043000 -0.0034860
S 9
1 4570.0000000 -0.0001390 1 4570.0000000 -0.0001390
2 685.9000000 -0.0010970 2 685.9000000 -0.0010970
3 156.5000000 -0.0054440 3 156.5000000 -0.0054440
@ -85,23 +106,25 @@ S 8
6 5.1310000 -0.1387320 6 5.1310000 -0.1387320
7 1.8980000 -0.1314820 7 1.8980000 -0.1314820
8 0.3329000 0.5395260 8 0.3329000 0.5395260
S 1 9 0.1043000 0.5807740
1 0.1043000 1.0000000
S 1 S 1
1 3.0660000 1.0000000 1 3.0660000 1.0000000
P 3 S 1
1 0.1043000 1.0000000
P 4
1 6.0010000 0.0354810 1 6.0010000 0.0354810
2 1.2410000 0.1980720 2 1.2410000 0.1980720
3 0.3364000 0.5052300 3 0.3364000 0.5052300
P 1 4 0.0953800 0.4794990
1 0.0953800 1.0000000
P 1 P 1
1 9.9400000 1.0000000 1 9.9400000 1.0000000
P 1
1 0.0953800 1.0000000
D 1 D 1
1 0.3430000 1.0000000 1 0.3430000 1.0000000
CARBON CARBON
S 8 S 9
1 6665.0000000 0.0006920 1 6665.0000000 0.0006920
2 1000.0000000 0.0053290 2 1000.0000000 0.0053290
3 228.0000000 0.0270770 3 228.0000000 0.0270770
@ -110,7 +133,8 @@ S 8
6 7.4950000 0.4485640 6 7.4950000 0.4485640
7 2.7970000 0.2850740 7 2.7970000 0.2850740
8 0.5215000 0.0152040 8 0.5215000 0.0152040
S 8 9 0.1596000 -0.0031910
S 9
1 6665.0000000 -0.0001460 1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540 2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250 3 228.0000000 -0.0057250
@ -119,23 +143,25 @@ S 8
6 7.4950000 -0.1499810 6 7.4950000 -0.1499810
7 2.7970000 -0.1272620 7 2.7970000 -0.1272620
8 0.5215000 0.5445290 8 0.5215000 0.5445290
S 1 9 0.1596000 0.5804960
1 0.1596000 1.0000000
S 1 S 1
1 4.5300000 1.0000000 1 4.5300000 1.0000000
P 3 S 1
1 0.1596000 1.0000000
P 4
1 9.4390000 0.0381090 1 9.4390000 0.0381090
2 2.0020000 0.2094800 2 2.0020000 0.2094800
3 0.5456000 0.5085570 3 0.5456000 0.5085570
P 1 4 0.1517000 0.4688420
1 0.1517000 1.0000000
P 1 P 1
1 14.5570000 1.0000000 1 14.5570000 1.0000000
P 1
1 0.1517000 1.0000000
D 1 D 1
1 0.5500000 1.0000000 1 0.5500000 1.0000000
NITROGEN NITROGEN
S 8 S 9
1 9046.0000000 0.0007000 1 9046.0000000 0.0007000
2 1357.0000000 0.0053890 2 1357.0000000 0.0053890
3 309.3000000 0.0274060 3 309.3000000 0.0274060
@ -144,7 +170,8 @@ S 8
6 10.2100000 0.4485400 6 10.2100000 0.4485400
7 3.8380000 0.2782380 7 3.8380000 0.2782380
8 0.7466000 0.0154400 8 0.7466000 0.0154400
S 8 9 0.2248000 -0.0028640
S 9
1 9046.0000000 -0.0001530 1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080 2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920 3 309.3000000 -0.0059920
@ -153,23 +180,25 @@ S 8
6 10.2100000 -0.1580780 6 10.2100000 -0.1580780
7 3.8380000 -0.1218310 7 3.8380000 -0.1218310
8 0.7466000 0.5490030 8 0.7466000 0.5490030
S 1 9 0.2248000 0.5788150
1 0.2248000 1.0000000
S 1 S 1
1 6.2330000 1.0000000 1 6.2330000 1.0000000
P 3 S 1
1 0.2248000 1.0000000
P 4
1 13.5500000 0.0399190 1 13.5500000 0.0399190
2 2.9170000 0.2171690 2 2.9170000 0.2171690
3 0.7973000 0.5103190 3 0.7973000 0.5103190
P 1 4 0.2185000 0.4622140
1 0.2185000 1.0000000
P 1 P 1
1 19.9770000 1.0000000 1 19.9770000 1.0000000
P 1
1 0.2185000 1.0000000
D 1 D 1
1 0.8170000 1.0000000 1 0.8170000 1.0000000
OXYGEN OXYGEN
S 8 S 9
1 11720.0000000 0.0007100 1 11720.0000000 0.0007100
2 1759.0000000 0.0054700 2 1759.0000000 0.0054700
3 400.8000000 0.0278370 3 400.8000000 0.0278370
@ -178,7 +207,8 @@ S 8
6 13.2700000 0.4487190 6 13.2700000 0.4487190
7 5.0250000 0.2709520 7 5.0250000 0.2709520
8 1.0130000 0.0154580 8 1.0130000 0.0154580
S 8 9 0.3023000 -0.0025850
S 9
1 11720.0000000 -0.0001600 1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630 2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670 3 400.8000000 -0.0062670
@ -187,23 +217,25 @@ S 8
6 13.2700000 -0.1654110 6 13.2700000 -0.1654110
7 5.0250000 -0.1169550 7 5.0250000 -0.1169550
8 1.0130000 0.5573680 8 1.0130000 0.5573680
S 1 9 0.3023000 0.5727590
1 0.3023000 1.0000000
S 1 S 1
1 8.2150000 1.0000000 1 8.2150000 1.0000000
P 3 S 1
1 0.3023000 1.0000000
P 4
1 17.7000000 0.0430180 1 17.7000000 0.0430180
2 3.8540000 0.2289130 2 3.8540000 0.2289130
3 1.0460000 0.5087280 3 1.0460000 0.5087280
P 1 4 0.2753000 0.4605310
1 0.2753000 1.0000000
P 1 P 1
1 26.0560000 1.0000000 1 26.0560000 1.0000000
P 1
1 0.2753000 1.0000000
D 1 D 1
1 1.1850000 1.0000000 1 1.1850000 1.0000000
FLUORINE FLUORINE
S 8 S 9
1 14710.0000000 0.0007210 1 14710.0000000 0.0007210
2 2207.0000000 0.0055530 2 2207.0000000 0.0055530
3 502.8000000 0.0282670 3 502.8000000 0.0282670
@ -212,7 +244,8 @@ S 8
6 16.7000000 0.4486410 6 16.7000000 0.4486410
7 6.3560000 0.2647610 7 6.3560000 0.2647610
8 1.3160000 0.0153330 8 1.3160000 0.0153330
S 8 9 0.3897000 -0.0023320
S 9
1 14710.0000000 -0.0001650 1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080 2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950 3 502.8000000 -0.0064950
@ -221,23 +254,25 @@ S 8
6 16.7000000 -0.1707760 6 16.7000000 -0.1707760
7 6.3560000 -0.1123270 7 6.3560000 -0.1123270
8 1.3160000 0.5628140 8 1.3160000 0.5628140
S 1 9 0.3897000 0.5687780
1 0.3897000 1.0000000
S 1 S 1
1 10.4260000 1.0000000 1 10.4260000 1.0000000
P 3 S 1
1 0.3897000 1.0000000
P 4
1 22.6700000 0.0448780 1 22.6700000 0.0448780
2 4.9770000 0.2357180 2 4.9770000 0.2357180
3 1.3470000 0.5085210 3 1.3470000 0.5085210
P 1 4 0.3471000 0.4581200
1 0.3471000 1.0000000
P 1 P 1
1 32.8300000 1.0000000 1 32.8300000 1.0000000
P 1
1 0.3471000 1.0000000
D 1 D 1
1 1.6400000 1.0000000 1 1.6400000 1.0000000
NEON NEON
S 8 S 9
1 17880.0000000 0.0007380 1 17880.0000000 0.0007380
2 2683.0000000 0.0056770 2 2683.0000000 0.0056770
3 611.5000000 0.0288830 3 611.5000000 0.0288830
@ -246,7 +281,8 @@ S 8
6 20.4200000 0.4483240 6 20.4200000 0.4483240
7 7.8100000 0.2580260 7 7.8100000 0.2580260
8 1.6530000 0.0150630 8 1.6530000 0.0150630
S 8 9 0.4869000 -0.0021000
S 9
1 17880.0000000 -0.0001720 1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570 2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370 3 611.5000000 -0.0067370
@ -255,23 +291,25 @@ S 8
6 20.4200000 -0.1752270 6 20.4200000 -0.1752270
7 7.8100000 -0.1070380 7 7.8100000 -0.1070380
8 1.6530000 0.5670500 8 1.6530000 0.5670500
S 1 9 0.4869000 0.5652160
1 0.4869000 1.0000000
S 1 S 1
1 12.8540000 1.0000000 1 12.8540000 1.0000000
P 3 S 1
1 0.4869000 1.0000000
P 4
1 28.3900000 0.0460870 1 28.3900000 0.0460870
2 6.2700000 0.2401810 2 6.2700000 0.2401810
3 1.6950000 0.5087440 3 1.6950000 0.5087440
P 1 4 0.4317000 0.4556600
1 0.4317000 1.0000000
P 1 P 1
1 40.1840000 1.0000000 1 40.1840000 1.0000000
P 1
1 0.4317000 1.0000000
D 1 D 1
1 2.2020000 1.0000000 1 2.2020000 1.0000000
SODIUM SODIUM
S 11 S 12
1 31700.0000000 0.458878E-03 1 31700.0000000 0.458878E-03
2 4755.0000000 0.355070E-02 2 4755.0000000 0.355070E-02
3 1082.0000000 0.182618E-01 3 1082.0000000 0.182618E-01
@ -283,7 +321,8 @@ S 11
9 1.6760000 -0.624532E-02 9 1.6760000 -0.624532E-02
10 0.5889000 0.243374E-02 10 0.5889000 0.243374E-02
11 0.0564000 -0.442381E-03 11 0.0564000 -0.442381E-03
S 11 12 0.0230700 0.241924E-03
S 12
1 31700.0000000 -0.112162E-03 1 31700.0000000 -0.112162E-03
2 4755.0000000 -0.868512E-03 2 4755.0000000 -0.868512E-03
3 1082.0000000 -0.451330E-02 3 1082.0000000 -0.451330E-02
@ -295,7 +334,8 @@ S 11
9 1.6760000 0.604419E+00 9 1.6760000 0.604419E+00
10 0.5889000 0.441719E+00 10 0.5889000 0.441719E+00
11 0.0564000 0.130547E-01 11 0.0564000 0.130547E-01
S 11 12 0.0230700 -0.568085E-02
S 12
1 31700.0000000 0.170160E-04 1 31700.0000000 0.170160E-04
2 4755.0000000 0.130693E-03 2 4755.0000000 0.130693E-03
3 1082.0000000 0.687784E-03 3 1082.0000000 0.687784E-03
@ -307,11 +347,12 @@ S 11
9 1.6760000 -0.102595E+00 9 1.6760000 -0.102595E+00
10 0.5889000 -0.198945E+00 10 0.5889000 -0.198945E+00
11 0.0564000 0.655952E+00 11 0.0564000 0.655952E+00
S 1 12 0.0230700 0.431153E+00
1 0.0230700 1.0000000
S 1 S 1
1 0.7040000 1.0000000 1 0.7040000 1.0000000
P 7 S 1
1 0.0230700 1.0000000
P 8
1 138.1000000 0.579641E-02 1 138.1000000 0.579641E-02
2 32.2400000 0.415756E-01 2 32.2400000 0.415756E-01
3 9.9850000 0.162873E+00 3 9.9850000 0.162873E+00
@ -319,7 +360,8 @@ P 7
5 1.2310000 0.449988E+00 5 1.2310000 0.449988E+00
6 0.4177000 0.227507E+00 6 0.4177000 0.227507E+00
7 0.0651300 0.808247E-02 7 0.0651300 0.808247E-02
P 7 8 0.0205300 -0.196293E-02
P 8
1 138.1000000 -0.581531E-03 1 138.1000000 -0.581531E-03
2 32.2400000 -0.407306E-02 2 32.2400000 -0.407306E-02
3 9.9850000 -0.167937E-01 3 9.9850000 -0.167937E-01
@ -327,17 +369,18 @@ P 7
5 1.2310000 -0.521971E-01 5 1.2310000 -0.521971E-01
6 0.4177000 -0.168359E-01 6 0.4177000 -0.168359E-01
7 0.0651300 0.434613E+00 7 0.0651300 0.434613E+00
P 1 8 0.0205300 0.658218E+00
1 0.0205300 1.0000000
P 1 P 1
1 0.7610000 1.0000000 1 0.7610000 1.0000000
D 1 P 1
1 0.0973000 1.0000000 1 0.0205300 1.0000000
D 1 D 1
1 2.9490000 1.0000000 1 2.9490000 1.0000000
D 1
1 0.0973000 1.0000000
MAGNESIUM MAGNESIUM
S 11 S 12
1 47390.0000000 0.346023E-03 1 47390.0000000 0.346023E-03
2 7108.0000000 0.268077E-02 2 7108.0000000 0.268077E-02
3 1618.0000000 0.138367E-01 3 1618.0000000 0.138367E-01
@ -349,7 +392,8 @@ S 11
9 2.5420000 0.490884E-02 9 2.5420000 0.490884E-02
10 0.8787000 0.286460E-03 10 0.8787000 0.286460E-03
11 0.1077000 0.264590E-04 11 0.1077000 0.264590E-04
S 11 12 0.0399900 -0.112708E-04
S 12
1 47390.0000000 -0.877839E-04 1 47390.0000000 -0.877839E-04
2 7108.0000000 -0.674725E-03 2 7108.0000000 -0.674725E-03
3 1618.0000000 -0.355603E-02 3 1618.0000000 -0.355603E-02
@ -361,7 +405,8 @@ S 11
9 2.5420000 0.570454E+00 9 2.5420000 0.570454E+00
10 0.8787000 0.542309E+00 10 0.8787000 0.542309E+00
11 0.1077000 0.218128E-01 11 0.1077000 0.218128E-01
S 11 12 0.0399900 -0.827700E-02
S 12
1 47390.0000000 0.169628E-04 1 47390.0000000 0.169628E-04
2 7108.0000000 0.129865E-03 2 7108.0000000 0.129865E-03
3 1618.0000000 0.688831E-03 3 1618.0000000 0.688831E-03
@ -373,11 +418,12 @@ S 11
9 2.5420000 -0.134012E+00 9 2.5420000 -0.134012E+00
10 0.8787000 -0.256176E+00 10 0.8787000 -0.256176E+00
11 0.1077000 0.605856E+00 11 0.1077000 0.605856E+00
S 1 12 0.0399900 0.509446E+00
1 0.0399900 1.0000000
S 1 S 1
1 3.4220000 1.0000000 1 3.4220000 1.0000000
P 7 S 1
1 0.0399900 1.0000000
P 8
1 179.9000000 0.538161E-02 1 179.9000000 0.538161E-02
2 42.1400000 0.392418E-01 2 42.1400000 0.392418E-01
3 13.1300000 0.157445E+00 3 13.1300000 0.157445E+00
@ -385,7 +431,8 @@ P 7
5 1.6700000 0.457226E+00 5 1.6700000 0.457226E+00
6 0.5857000 0.215918E+00 6 0.5857000 0.215918E+00
7 0.1311000 0.664948E-02 7 0.1311000 0.664948E-02
P 7 8 0.0411200 -0.125304E-03
P 8
1 179.9000000 -0.865948E-03 1 179.9000000 -0.865948E-03
2 42.1400000 -0.615978E-02 2 42.1400000 -0.615978E-02
3 13.1300000 -0.261519E-01 3 13.1300000 -0.261519E-01
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5 1.6700000 -0.873906E-01 5 1.6700000 -0.873906E-01
6 0.5857000 -0.122990E-01 6 0.5857000 -0.122990E-01
7 0.1311000 0.502085E+00 7 0.1311000 0.502085E+00
P 1 8 0.0411200 0.597245E+00
1 0.0411200 1.0000000
P 1 P 1
1 8.2790000 1.0000000 1 8.2790000 1.0000000
D 1 P 1
1 0.1870000 1.0000000 1 0.0411200 1.0000000
D 1 D 1
1 3.7040000 1.0000000 1 3.7040000 1.0000000
D 1
1 0.1870000 1.0000000
ALUMINUM ALUMINUM
S 11 S 12
1 64150.0000000 0.290250E-03 1 64150.0000000 0.290250E-03
2 9617.0000000 0.225064E-02 2 9617.0000000 0.225064E-02
3 2189.0000000 0.116459E-01 3 2189.0000000 0.116459E-01
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9 3.3000000 0.115889E-01 9 3.3000000 0.115889E-01
10 1.1730000 -0.128385E-02 10 1.1730000 -0.128385E-02
11 0.1752000 0.425883E-03 11 0.1752000 0.425883E-03
S 11 12 0.0647300 -0.199280E-03
S 12
1 64150.0000000 -0.758048E-04 1 64150.0000000 -0.758048E-04
2 9617.0000000 -0.581791E-03 2 9617.0000000 -0.581791E-03
3 2189.0000000 -0.308113E-02 3 2189.0000000 -0.308113E-02
@ -427,7 +476,8 @@ S 11
9 3.3000000 0.541040E+00 9 3.3000000 0.541040E+00
10 1.1730000 0.578796E+00 10 1.1730000 0.578796E+00
11 0.1752000 0.288147E-01 11 0.1752000 0.288147E-01
S 11 12 0.0647300 -0.953795E-02
S 12
1 64150.0000000 0.175078E-04 1 64150.0000000 0.175078E-04
2 9617.0000000 0.134208E-03 2 9617.0000000 0.134208E-03
3 2189.0000000 0.712442E-03 3 2189.0000000 0.712442E-03
@ -439,11 +489,12 @@ S 11
9 3.3000000 -0.158788E+00 9 3.3000000 -0.158788E+00
10 1.1730000 -0.311694E+00 10 1.1730000 -0.311694E+00
11 0.1752000 0.620147E+00 11 0.1752000 0.620147E+00
S 1 12 0.0647300 0.520943E+00
1 0.0647300 1.0000000
S 1 S 1
1 4.0300000 1.0000000 1 4.0300000 1.0000000
P 7 S 1
1 0.0647300 1.0000000
P 8
1 258.8000000 0.406847E-02 1 258.8000000 0.406847E-02
2 60.8900000 0.306815E-01 2 60.8900000 0.306815E-01
3 19.1400000 0.129149E+00 3 19.1400000 0.129149E+00
@ -451,7 +502,8 @@ P 7
5 2.5740000 0.453815E+00 5 2.5740000 0.453815E+00
6 0.9572000 0.275066E+00 6 0.9572000 0.275066E+00
7 0.2099000 0.190807E-01 7 0.2099000 0.190807E-01
P 7 8 0.0598600 -0.312848E-02
P 8
1 258.8000000 -0.748053E-03 1 258.8000000 -0.748053E-03
2 60.8900000 -0.545796E-02 2 60.8900000 -0.545796E-02
3 19.1400000 -0.245371E-01 3 19.1400000 -0.245371E-01
@ -459,17 +511,18 @@ P 7
5 2.5740000 -0.983756E-01 5 2.5740000 -0.983756E-01
6 0.9572000 -0.260064E-01 6 0.9572000 -0.260064E-01
7 0.2099000 0.464020E+00 7 0.2099000 0.464020E+00
P 1 8 0.0598600 0.648870E+00
1 0.0598600 1.0000000
P 1 P 1
1 1.5290000 1.0000000 1 1.5290000 1.0000000
D 1 P 1
1 0.1890000 1.0000000 1 0.0598600 1.0000000
D 1 D 1
1 4.7250000 1.0000000 1 4.7250000 1.0000000
D 1
1 0.1890000 1.0000000
SILICON SILICON
S 11 S 12
1 78860.0000000 0.270443E-03 1 78860.0000000 0.270443E-03
2 11820.0000000 0.209717E-02 2 11820.0000000 0.209717E-02
3 2692.0000000 0.108506E-01 3 2692.0000000 0.108506E-01
@ -481,7 +534,8 @@ S 11
9 4.0530000 0.144952E-01 9 4.0530000 0.144952E-01
10 1.4820000 -0.203590E-02 10 1.4820000 -0.203590E-02
11 0.2517000 0.624186E-03 11 0.2517000 0.624186E-03
S 11 12 0.0924300 -0.282872E-03
S 12
1 78860.0000000 -0.723177E-04 1 78860.0000000 -0.723177E-04
2 11820.0000000 -0.555116E-03 2 11820.0000000 -0.555116E-03
3 2692.0000000 -0.293805E-02 3 2692.0000000 -0.293805E-02
@ -493,7 +547,8 @@ S 11
9 4.0530000 0.527190E+00 9 4.0530000 0.527190E+00
10 1.4820000 0.593251E+00 10 1.4820000 0.593251E+00
11 0.2517000 0.332652E-01 11 0.2517000 0.332652E-01
S 11 12 0.0924300 -0.973662E-02
S 12
1 78860.0000000 0.185113E-04 1 78860.0000000 0.185113E-04
2 11820.0000000 0.142236E-03 2 11820.0000000 0.142236E-03
3 2692.0000000 0.752185E-03 3 2692.0000000 0.752185E-03
@ -505,11 +560,12 @@ S 11
9 4.0530000 -0.178003E+00 9 4.0530000 -0.178003E+00
10 1.4820000 -0.346874E+00 10 1.4820000 -0.346874E+00
11 0.2517000 0.623020E+00 11 0.2517000 0.623020E+00
S 1 12 0.0924300 0.537712E+00
1 0.0924300 1.0000000
S 1 S 1
1 4.9590000 1.0000000 1 4.9590000 1.0000000
P 7 S 1
1 0.0924300 1.0000000
P 8
1 315.9000000 0.392656E-02 1 315.9000000 0.392656E-02
2 74.4200000 0.298811E-01 2 74.4200000 0.298811E-01
3 23.4800000 0.127212E+00 3 23.4800000 0.127212E+00
@ -517,7 +573,8 @@ P 7
5 3.2170000 0.455429E+00 5 3.2170000 0.455429E+00
6 1.2290000 0.268563E+00 6 1.2290000 0.268563E+00
7 0.2964000 0.188336E-01 7 0.2964000 0.188336E-01
P 7 8 0.0876800 -0.262431E-02
P 8
1 315.9000000 -0.858302E-03 1 315.9000000 -0.858302E-03
2 74.4200000 -0.630328E-02 2 74.4200000 -0.630328E-02
3 23.4800000 -0.288255E-01 3 23.4800000 -0.288255E-01
@ -525,17 +582,18 @@ P 7
5 3.2170000 -0.119493E+00 5 3.2170000 -0.119493E+00
6 1.2290000 -0.199581E-01 6 1.2290000 -0.199581E-01
7 0.2964000 0.510268E+00 7 0.2964000 0.510268E+00
P 1 8 0.0876800 0.600382E+00
1 0.0876800 1.0000000
P 1 P 1
1 1.9980000 1.0000000 1 1.9980000 1.0000000
D 1 P 1
1 0.2750000 1.0000000 1 0.0876800 1.0000000
D 1 D 1
1 5.8060000 1.0000000 1 5.8060000 1.0000000
D 1
1 0.2750000 1.0000000
PHOSPHORUS PHOSPHORUS
S 11 S 12
1 94840.0000000 0.255509E-03 1 94840.0000000 0.255509E-03
2 14220.0000000 0.198193E-02 2 14220.0000000 0.198193E-02
3 3236.0000000 0.102760E-01 3 3236.0000000 0.102760E-01
@ -547,7 +605,8 @@ S 11
9 4.8580000 0.164035E-01 9 4.8580000 0.164035E-01
10 1.8180000 -0.254255E-02 10 1.8180000 -0.254255E-02
11 0.3372000 0.748050E-03 11 0.3372000 0.748050E-03
S 11 12 0.1232000 -0.330963E-03
S 12
1 94840.0000000 -0.696939E-04 1 94840.0000000 -0.696939E-04
2 14220.0000000 -0.535266E-03 2 14220.0000000 -0.535266E-03
3 3236.0000000 -0.283709E-02 3 3236.0000000 -0.283709E-02
@ -559,7 +618,8 @@ S 11
9 4.8580000 0.518595E+00 9 4.8580000 0.518595E+00
10 1.8180000 0.601847E+00 10 1.8180000 0.601847E+00
11 0.3372000 0.368612E-01 11 0.3372000 0.368612E-01
S 11 12 0.1232000 -0.970759E-02
S 12
1 94840.0000000 0.191199E-04 1 94840.0000000 0.191199E-04
2 14220.0000000 0.147223E-03 2 14220.0000000 0.147223E-03
3 3236.0000000 0.777912E-03 3 3236.0000000 0.777912E-03
@ -571,11 +631,12 @@ S 11
9 4.8580000 -0.193387E+00 9 4.8580000 -0.193387E+00
10 1.8180000 -0.372097E+00 10 1.8180000 -0.372097E+00
11 0.3372000 0.624246E+00 11 0.3372000 0.624246E+00
S 1 12 0.1232000 0.551721E+00
1 0.1232000 1.0000000
S 1 S 1
1 5.9770000 1.0000000 1 5.9770000 1.0000000
P 7 S 1
1 0.1232000 1.0000000
P 8
1 370.5000000 0.395005E-02 1 370.5000000 0.395005E-02
2 87.3300000 0.302492E-01 2 87.3300000 0.302492E-01
3 27.5900000 0.129554E+00 3 27.5900000 0.129554E+00
@ -583,7 +644,8 @@ P 7
5 3.8250000 0.456992E+00 5 3.8250000 0.456992E+00
6 1.4940000 0.253086E+00 6 1.4940000 0.253086E+00
7 0.3921000 0.168798E-01 7 0.3921000 0.168798E-01
P 7 8 0.1186000 -0.207093E-02
P 8
1 370.5000000 -0.959832E-03 1 370.5000000 -0.959832E-03
2 87.3300000 -0.711177E-02 2 87.3300000 -0.711177E-02
3 27.5900000 -0.327122E-01 3 27.5900000 -0.327122E-01
@ -591,17 +653,18 @@ P 7
5 3.8250000 -0.135016E+00 5 3.8250000 -0.135016E+00
6 1.4940000 -0.910585E-02 6 1.4940000 -0.910585E-02
7 0.3921000 0.537802E+00 7 0.3921000 0.537802E+00
P 1 8 0.1186000 0.569066E+00
1 0.1186000 1.0000000
P 1 P 1
1 2.5240000 1.0000000 1 2.5240000 1.0000000
D 1 P 1
1 0.3730000 1.0000000 1 0.1186000 1.0000000
D 1 D 1
1 7.0200000 1.0000000 1 7.0200000 1.0000000
D 1
1 0.3730000 1.0000000
SULFUR SULFUR
S 11 S 12
1 110800.0000000 0.247635E-03 1 110800.0000000 0.247635E-03
2 16610.0000000 0.192026E-02 2 16610.0000000 0.192026E-02
3 3781.0000000 0.996192E-02 3 3781.0000000 0.996192E-02
@ -613,7 +676,8 @@ S 11
9 5.7200000 0.178971E-01 9 5.7200000 0.178971E-01
10 2.1820000 -0.297516E-02 10 2.1820000 -0.297516E-02
11 0.4327000 0.849522E-03 11 0.4327000 0.849522E-03
S 11 12 0.1570000 -0.367936E-03
S 12
1 110800.0000000 -0.687039E-04 1 110800.0000000 -0.687039E-04
2 16610.0000000 -0.527681E-03 2 16610.0000000 -0.527681E-03
3 3781.0000000 -0.279671E-02 3 3781.0000000 -0.279671E-02
@ -625,7 +689,8 @@ S 11
9 5.7200000 0.513194E+00 9 5.7200000 0.513194E+00
10 2.1820000 0.607120E+00 10 2.1820000 0.607120E+00
11 0.4327000 0.396753E-01 11 0.4327000 0.396753E-01
S 11 12 0.1570000 -0.946864E-02
S 12
1 110800.0000000 0.199077E-04 1 110800.0000000 0.199077E-04
2 16610.0000000 0.153483E-03 2 16610.0000000 0.153483E-03
3 3781.0000000 0.809503E-03 3 3781.0000000 0.809503E-03
@ -637,11 +702,12 @@ S 11
9 5.7200000 -0.207474E+00 9 5.7200000 -0.207474E+00
10 2.1820000 -0.392889E+00 10 2.1820000 -0.392889E+00
11 0.4327000 0.632840E+00 11 0.4327000 0.632840E+00
S 1 12 0.1570000 0.556924E+00
1 0.1570000 1.0000000
S 1 S 1
1 7.0830000 1.0000000 1 7.0830000 1.0000000
P 7 S 1
1 0.1570000 1.0000000
P 8
1 399.7000000 0.447541E-02 1 399.7000000 0.447541E-02
2 94.1900000 0.341708E-01 2 94.1900000 0.341708E-01
3 29.7500000 0.144250E+00 3 29.7500000 0.144250E+00
@ -649,7 +715,8 @@ P 7
5 4.1190000 0.459085E+00 5 4.1190000 0.459085E+00
6 1.6250000 0.206383E+00 6 1.6250000 0.206383E+00
7 0.4726000 0.102141E-01 7 0.4726000 0.102141E-01
P 7 8 0.1407000 -0.603122E-04
P 8
1 399.7000000 -0.116251E-02 1 399.7000000 -0.116251E-02
2 94.1900000 -0.865664E-02 2 94.1900000 -0.865664E-02
3 29.7500000 -0.390886E-01 3 29.7500000 -0.390886E-01
@ -657,17 +724,18 @@ P 7
5 4.1190000 -0.147994E+00 5 4.1190000 -0.147994E+00
6 1.6250000 0.301904E-01 6 1.6250000 0.301904E-01
7 0.4726000 0.561573E+00 7 0.4726000 0.561573E+00
P 1 8 0.1407000 0.534776E+00
1 0.1407000 1.0000000
P 1 P 1
1 3.0890000 1.0000000 1 3.0890000 1.0000000
D 1 P 1
1 0.4790000 1.0000000 1 0.1407000 1.0000000
D 1 D 1
1 8.3630000 1.0000000 1 8.3630000 1.0000000
D 1
1 0.4790000 1.0000000
CHLORINE CHLORINE
S 11 S 12
1 127900.0000000 0.241153E-03 1 127900.0000000 0.241153E-03
2 19170.0000000 0.187095E-02 2 19170.0000000 0.187095E-02
3 4363.0000000 0.970827E-02 3 4363.0000000 0.970827E-02
@ -679,7 +747,8 @@ S 11
9 6.6440000 0.191531E-01 9 6.6440000 0.191531E-01
10 2.5750000 -0.334792E-02 10 2.5750000 -0.334792E-02
11 0.5371000 0.929883E-03 11 0.5371000 0.929883E-03
S 11 12 0.1938000 -0.396379E-03
S 12
1 127900.0000000 -0.678922E-04 1 127900.0000000 -0.678922E-04
2 19170.0000000 -0.521836E-03 2 19170.0000000 -0.521836E-03
3 4363.0000000 -0.276513E-02 3 4363.0000000 -0.276513E-02
@ -691,7 +760,8 @@ S 11
9 6.6440000 0.509443E+00 9 6.6440000 0.509443E+00
10 2.5750000 0.610725E+00 10 2.5750000 0.610725E+00
11 0.5371000 0.421549E-01 11 0.5371000 0.421549E-01
S 11 12 0.1938000 -0.923427E-02
S 12
1 127900.0000000 0.204986E-04 1 127900.0000000 0.204986E-04
2 19170.0000000 0.158298E-03 2 19170.0000000 0.158298E-03
3 4363.0000000 0.833639E-03 3 4363.0000000 0.833639E-03
@ -703,11 +773,12 @@ S 11
9 6.6440000 -0.219312E+00 9 6.6440000 -0.219312E+00
10 2.5750000 -0.408773E+00 10 2.5750000 -0.408773E+00
11 0.5371000 0.638465E+00 11 0.5371000 0.638465E+00
S 1 12 0.1938000 0.562362E+00
1 0.1938000 1.0000000
S 1 S 1
1 8.2730000 1.0000000 1 8.2730000 1.0000000
P 7 S 1
1 0.1938000 1.0000000
P 8
1 417.6000000 0.525982E-02 1 417.6000000 0.525982E-02
2 98.3300000 0.398332E-01 2 98.3300000 0.398332E-01
3 31.0400000 0.164655E+00 3 31.0400000 0.164655E+00
@ -715,7 +786,8 @@ P 7
5 4.2490000 0.457072E+00 5 4.2490000 0.457072E+00
6 1.6240000 0.151636E+00 6 1.6240000 0.151636E+00
7 0.5322000 0.181615E-02 7 0.5322000 0.181615E-02
P 7 8 0.1620000 0.188296E-02
P 8
1 417.6000000 -0.143570E-02 1 417.6000000 -0.143570E-02
2 98.3300000 -0.107796E-01 2 98.3300000 -0.107796E-01
3 31.0400000 -0.470075E-01 3 31.0400000 -0.470075E-01
@ -723,17 +795,18 @@ P 7
5 4.2490000 -0.153275E+00 5 4.2490000 -0.153275E+00
6 1.6240000 0.894609E-01 6 1.6240000 0.894609E-01
7 0.5322000 0.579444E+00 7 0.5322000 0.579444E+00
P 1 8 0.1620000 0.483272E+00
1 0.1620000 1.0000000
P 1 P 1
1 3.6970000 1.0000000 1 3.6970000 1.0000000
D 1 P 1
1 0.6000000 1.0000000 1 0.1620000 1.0000000
D 1 D 1
1 9.8440000 1.0000000 1 9.8440000 1.0000000
D 1
1 0.6000000 1.0000000
ARGON ARGON
S 11 S 12
1 145700.0000000 0.236700E-03 1 145700.0000000 0.236700E-03
2 21840.0000000 0.183523E-02 2 21840.0000000 0.183523E-02
3 4972.0000000 0.952860E-02 3 4972.0000000 0.952860E-02
@ -745,7 +818,8 @@ S 11
9 7.6280000 0.200509E-01 9 7.6280000 0.200509E-01
10 2.9960000 -0.361000E-02 10 2.9960000 -0.361000E-02
11 0.6504000 0.975607E-03 11 0.6504000 0.975607E-03
S 11 12 0.2337000 -0.411316E-03
S 12
1 145700.0000000 -0.674910E-04 1 145700.0000000 -0.674910E-04
2 21840.0000000 -0.518522E-03 2 21840.0000000 -0.518522E-03
3 4972.0000000 -0.274825E-02 3 4972.0000000 -0.274825E-02
@ -757,7 +831,8 @@ S 11
9 7.6280000 0.507195E+00 9 7.6280000 0.507195E+00
10 2.9960000 0.612898E+00 10 2.9960000 0.612898E+00
11 0.6504000 0.442968E-01 11 0.6504000 0.442968E-01
S 11 12 0.2337000 -0.899278E-02
S 12
1 145700.0000000 0.210457E-04 1 145700.0000000 0.210457E-04
2 21840.0000000 0.162565E-03 2 21840.0000000 0.162565E-03
3 4972.0000000 0.855463E-03 3 4972.0000000 0.855463E-03
@ -769,11 +844,12 @@ S 11
9 7.6280000 -0.229769E+00 9 7.6280000 -0.229769E+00
10 2.9960000 -0.421006E+00 10 2.9960000 -0.421006E+00
11 0.6504000 0.642331E+00 11 0.6504000 0.642331E+00
S 1 12 0.2337000 0.567540E+00
1 0.2337000 1.0000000
S 1 S 1
1 9.5480000 1.0000000 1 9.5480000 1.0000000
P 7 S 1
1 0.2337000 1.0000000
P 8
1 453.7000000 0.570555E-02 1 453.7000000 0.570555E-02
2 106.8000000 0.430460E-01 2 106.8000000 0.430460E-01
3 33.7300000 0.176591E+00 3 33.7300000 0.176591E+00
@ -781,7 +857,8 @@ P 7
5 4.5940000 0.452549E+00 5 4.5940000 0.452549E+00
6 1.6780000 0.122801E+00 6 1.6780000 0.122801E+00
7 0.5909000 -0.445996E-02 7 0.5909000 -0.445996E-02
P 7 8 0.1852000 0.205225E-02
P 8
1 453.7000000 -0.160655E-02 1 453.7000000 -0.160655E-02
2 106.8000000 -0.121714E-01 2 106.8000000 -0.121714E-01
3 33.7300000 -0.520789E-01 3 33.7300000 -0.520789E-01
@ -789,17 +866,18 @@ P 7
5 4.5940000 -0.151619E+00 5 4.5940000 -0.151619E+00
6 1.6780000 0.142425E+00 6 1.6780000 0.142425E+00
7 0.5909000 0.584501E+00 7 0.5909000 0.584501E+00
P 1 8 0.1852000 0.437540E+00
1 0.1852000 1.0000000
P 1 P 1
1 4.3610000 1.0000000 1 4.3610000 1.0000000
D 1 P 1
1 0.7380000 1.0000000 1 0.1852000 1.0000000
D 1 D 1
1 11.4590000 1.0000000 1 11.4590000 1.0000000
D 1
1 0.7380000 1.0000000
CALCIUM CALCIUM
S 13 S 14
1 190000.7000000 0.00022145 1 190000.7000000 0.00022145
2 28481.4600000 0.00171830 2 28481.4600000 0.00171830
3 6482.7010000 0.00892348 3 6482.7010000 0.00892348
@ -813,7 +891,8 @@ S 13
11 1.0202610 0.00171779 11 1.0202610 0.00171779
12 0.4268650 -0.00089209 12 0.4268650 -0.00089209
13 0.0633470 0.00024510 13 0.0633470 0.00024510
S 13 14 0.0263010 -0.00012395
S 14
1 190000.7000000 -0.00006453 1 190000.7000000 -0.00006453
2 28481.4600000 -0.00049662 2 28481.4600000 -0.00049662
3 6482.7010000 -0.00262826 3 6482.7010000 -0.00262826
@ -827,7 +906,8 @@ S 13
11 1.0202610 0.06164842 11 1.0202610 0.06164842
12 0.4268650 -0.01479971 12 0.4268650 -0.01479971
13 0.0633470 0.00361089 13 0.0633470 0.00361089
S 13 14 0.0263010 -0.00179273
S 14
1 190000.7000000 0.00002223 1 190000.7000000 0.00002223
2 28481.4600000 0.00017170 2 28481.4600000 0.00017170
3 6482.7010000 0.00090452 3 6482.7010000 0.00090452
@ -841,7 +921,8 @@ S 13
11 1.0202610 0.56502804 11 1.0202610 0.56502804
12 0.4268650 0.65574386 12 0.4268650 0.65574386
13 0.0633470 0.02672894 13 0.0633470 0.02672894
S 13 14 0.0263010 -0.00999959
S 14
1 190000.7000000 0.00000531 1 190000.7000000 0.00000531
2 28481.4600000 0.00004111 2 28481.4600000 0.00004111
3 6482.7010000 0.00021568 3 6482.7010000 0.00021568
@ -855,11 +936,12 @@ S 13
11 1.0202610 0.17360694 11 1.0202610 0.17360694
12 0.4268650 0.37822943 12 0.4268650 0.37822943
13 0.0633470 -0.65964698 13 0.0633470 -0.65964698
S 1 14 0.0263010 -0.49022159
1 0.0263010 1.0000000
S 1 S 1
1 1.1143000 1.0000000 1 1.1143000 1.0000000
P 10 S 1
1 0.0263010 1.0000000
P 11
1 1072.0430000 0.00198166 1 1072.0430000 0.00198166
2 253.8439000 0.01612944 2 253.8439000 0.01612944
3 81.3162600 0.07657851 3 81.3162600 0.07657851
@ -870,7 +952,8 @@ P 10
8 0.7713040 -0.00599927 8 0.7713040 -0.00599927
9 0.3005700 0.00264257 9 0.3005700 0.00264257
10 0.0766490 -0.00085694 10 0.0766490 -0.00085694
P 10 11 0.0277720 0.00033147
P 11
1 1072.0430000 -0.00064891 1 1072.0430000 -0.00064891
2 253.8439000 -0.00527907 2 253.8439000 -0.00527907
3 81.3162600 -0.02581131 3 81.3162600 -0.02581131
@ -881,7 +964,8 @@ P 10
8 0.7713040 0.58724068 8 0.7713040 0.58724068
9 0.3005700 0.30372561 9 0.3005700 0.30372561
10 0.0766490 0.01416451 10 0.0766490 0.01416451
P 10 11 0.0277720 -0.00115224
P 11
1 1072.0430000 0.00013595 1 1072.0430000 0.00013595
2 253.8439000 0.00109420 2 253.8439000 0.00109420
3 81.3162600 0.00542680 3 81.3162600 0.00542680
@ -892,18 +976,19 @@ P 10
8 0.7713040 -0.15876120 8 0.7713040 -0.15876120
9 0.3005700 -0.08554523 9 0.3005700 -0.08554523
10 0.0766490 0.54464665 10 0.0766490 0.54464665
P 1 11 0.0277720 0.56631276
1 0.0277720 1.0000000
P 1 P 1
1 1.5101000 1.0000000 1 1.5101000 1.0000000
D 4 P 1
1 0.0277720 1.00000000
D 5
1 10.3182000 0.03284900 1 10.3182000 0.03284900
2 2.5924200 0.14819200 2 2.5924200 0.14819200
3 0.7617000 0.31092100 3 0.7617000 0.31092100
4 0.2083800 0.45219500 4 0.2083800 0.45219500
D 1 5 0.0537000 0.48086500
1 0.0537000 1.0000000
D 1 D 1
1 1.3743000 1.0000000 1 1.3743000 1.0000000
D 1
1 0.0537000 1.00000000
$END

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basis/cc-pcvqz
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basis/cc-pcvtz
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basis/cc-pv5z
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basis/cc-pv5z_ecp_bfd
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basis/cc-pv6z
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basis/cc-pv8z
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@ -1,5 +1,19 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: cc-pV8Z
! Description: cc-pV8Z
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 8 S 15
1 13940.8000000 0.00000301 1 13940.8000000 0.00000301
2 3471.4300000 0.00000544 2 3471.4300000 0.00000544
3 1903.1800000 0.00001785 3 1903.1800000 0.00001785
@ -8,6 +22,13 @@ S 8
6 126.5850000 0.00052527 6 126.5850000 0.00052527
7 44.6955000 0.00201384 7 44.6955000 0.00201384
8 16.0038000 0.00687086 8 16.0038000 0.00687086
9 6.0805600 0.02095415
10 2.4762200 0.05614039
11 1.0757100 0.13038113
12 0.4896820 0.25186989
13 0.2297860 0.35225121
14 0.1099655 0.26587036
15 0.0523230 0.05787678
S 1 S 1
1 6.0805600 1.0000000 1 6.0805600 1.0000000
S 1 S 1
@ -76,11 +97,11 @@ I 1
1 5.9887600 1.0000000 1 5.9887600 1.0000000
I 1 I 1
1 1.6950300 1.0000000 1 1.6950300 1.0000000
K 1 J 1
1 4.1600000 1.0000000 1 4.1600000 1.0000000
NEON NEON
S 13 S 20
1 7741600.0000000 0.00000037 1 7741600.0000000 0.00000037
2 1199700.0000000 0.00000275 2 1199700.0000000 0.00000275
3 279049.0000000 0.00001409 3 279049.0000000 0.00001409
@ -94,7 +115,14 @@ S 13
11 148.2690000 0.08216342 11 148.2690000 0.08216342
12 70.6164000 0.16533764 12 70.6164000 0.16533764
13 34.3637000 0.27216031 13 34.3637000 0.27216031
S 13 14 17.0553000 0.31898287
15 8.5559700 0.20602037
16 4.2083200 0.04698434
17 2.0514000 0.00215565
18 0.9727960 0.00129875
19 0.4557530 0.00010780
20 0.2074050 0.00008303
S 20
1 7741600.0000000 -0.00000009 1 7741600.0000000 -0.00000009
2 1199700.0000000 -0.00000065 2 1199700.0000000 -0.00000065
3 279049.0000000 -0.00000331 3 279049.0000000 -0.00000331
@ -108,6 +136,13 @@ S 13
11 148.2690000 -0.02053558 11 148.2690000 -0.02053558
12 70.6164000 -0.04403733 12 70.6164000 -0.04403733
13 34.3637000 -0.08245730 13 34.3637000 -0.08245730
14 17.0553000 -0.12474347
15 8.5559700 -0.11934839
16 4.2083200 0.02665646
17 2.0514000 0.28899046
18 0.9727960 0.44795215
19 0.4557530 0.32007201
20 0.2074050 0.06663428
S 1 S 1
1 17.0553000 1.0000000 1 17.0553000 1.0000000
S 1 S 1
@ -122,7 +157,7 @@ S 1
1 0.4557530 1.0000000 1 0.4557530 1.0000000
S 1 S 1
1 0.2074050 1.0000000 1 0.2074050 1.0000000
P 7 P 14
1 5865.3500000 0.00000605 1 5865.3500000 0.00000605
2 1338.2600000 0.00005711 2 1338.2600000 0.00005711
3 429.4940000 0.00033617 3 429.4940000 0.00033617
@ -130,6 +165,13 @@ P 7
5 70.0782000 0.00551808 5 70.0782000 0.00551808
6 32.0242000 0.01705910 6 32.0242000 0.01705910
7 15.2906000 0.04560384 7 15.2906000 0.04560384
8 7.5357100 0.10301383
9 3.7861900 0.18536807
10 1.9079700 0.25916104
11 0.9527700 0.28344532
12 0.4698040 0.23355206
13 0.2285450 0.11940731
14 0.1075330 0.02176175
P 1 P 1
1 7.5357100 1.0000000 1 7.5357100 1.0000000
P 1 P 1
@ -194,11 +236,10 @@ I 1
1 5.1819900 1.0000000 1 5.1819900 1.0000000
I 1 I 1
1 2.4100700 1.0000000 1 2.4100700 1.0000000
K 1 J 1
1 9.2945400 1.0000000 1 9.2945400 1.0000000
K 1 J 1
1 3.9239400 1.0000000 1 3.9239400 1.0000000
L 1 K 1
1 5.7880000 1.0000000 1 5.7880000 1.0000000
$END

229
basis/cc-pv9z
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@ -1,146 +1,183 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: cc-pV9Z
! Description: V7Z6P Valence Octuple Zeta + Polarization on All Atoms
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
NEON NEON
S 14 S 22
1 23015748.0000000 0.96756722E-07 1 23015748. 0.96756722E-07
2 3406478.0000000 0.76022733E-06 2 3406478.0 0.76022733E-06
3 766405.0000000 0.41194508E-05 3 766405.0 0.41194508E-05
4 209480.0000000 0.18538108E-04 4 209480.0 0.18538108E-04
5 65557.0000000 0.71219188E-04 5 65557.0 0.71219188E-04
6 22993.0000000 0.23862683E-03 6 22993.0 0.23862683E-03
7 8855.0800000 0.72101492E-03 7 8855.08 0.72101492E-03
8 3650.9900000 0.20419452E-02 8 3650.99 0.20419452E-02
9 1573.2200000 0.55616242E-02 9 1573.22 0.55616242E-02
10 697.0050000 0.014639531 10 697.005 0.014639531
11 315.6520000 0.036543265 11 315.652 0.036543265
12 146.4430000 0.083450105 12 146.443 0.083450105
13 69.7874000 0.166351823 13 69.7874 0.166351823
14 34.1501000 0.270049550 14 34.1501 0.270049550
S 14 15 17.1191 0.313567680
1 23015748.0000000 -0.22720964E-07 16 8.712439 0.205463367
2 3406478.0000000 -0.17853772E-06 17 4.389713 0.051063387
3 766405.0000000 -0.96732804E-06 18 2.197222 0.29358374E-02
4 209480.0000000 -0.43539656E-05 19 1.083037 0.13729280E-02
5 65557.0000000 -0.16725280E-04 20 0.533987 0.12730329E-03
6 22993.0000000 -0.56068386E-04 21 0.262870 0.15282880E-03
7 8855.0800000 -0.16947290E-03 22 0.119039 -0.11012535E-04
8 3650.9900000 -0.48085599E-03 S 22
9 1573.2200000 -0.13136901E-02 1 23015748. -0.22720964E-07
10 697.0050000 -0.34855166E-02 2 3406478.0 -0.17853772E-06
11 315.6520000 -0.88381618E-02 3 766405.0 -0.96732804E-06
12 146.4430000 -0.020871370 4 209480.0 -0.43539656E-05
13 69.7874000 -0.044373979 5 65557.0 -0.16725280E-04
14 34.1501000 -0.081942970 6 22993.0 -0.56068386E-04
7 8855.08 -0.16947290E-03
8 3650.99 -0.48085599E-03
9 1573.22 -0.13136901E-02
10 697.005 -0.34855166E-02
11 315.652 -0.88381618E-02
12 146.443 -0.020871370
13 69.7874 -0.044373979
14 34.1501 -0.081942970
15 17.1191 -0.122396921
16 8.712439 -0.118011700
17 4.389713 0.013627065
18 2.197222 0.253785226
19 1.083037 0.415609871
20 0.533987 0.342535651
21 0.262870 0.115384134
22 0.119039 0.60878761E-02
S 1 S 1
1 17.1191000 1.0000000 1 17.1191 1.0
S 1 S 1
1 8.7124390 1.0000000 1 8.712439 1.0
S 1 S 1
1 4.3897130 1.0000000 1 4.389713 1.0
S 1 S 1
1 2.1972220 1.0000000 1 2.197222 1.0
S 1 S 1
1 1.0830370 1.0000000 1 1.083037 1.0
S 1 S 1
1 0.5339870 1.0000000 1 0.533987 1.0
S 1 S 1
1 0.2628700 1.0000000 1 0.262870 1.0
S 1 S 1
1 0.1190390 1.0000000 1 0.119039 1.0
P 8 P 16
1 11543.6000000 0.17507069E-05 1 11543.6 0.17507069E-05
2 2912.1500000 0.13632768E-04 2 2912.15 0.13632768E-04
3 997.6840000 0.75339633E-04 3 997.684 0.75339633E-04
4 383.6430000 0.36253157E-03 4 383.643 0.36253157E-03
5 158.5310000 0.15198830E-02 5 158.531 0.15198830E-02
6 69.5342000 0.54886444E-02 6 69.5342 0.54886444E-02
7 32.0060000 0.017020535 7 32.0060 0.017020535
8 15.2805000 0.045765537 8 15.2805 0.045765537
9 7.509001 0.103909456
10 3.762138 0.186591522
11 1.898376 0.257630627
12 0.9575798 0.277311429
13 0.4820758 0.228269004
14 0.2419713 0.122890814
15 0.1195759 0.028353858
16 0.0485331 0.62584132E-03
P 1 P 1
1 7.5090010 1.0000000 1 7.509001 1.0
P 1 P 1
1 3.7621380 1.0000000 1 3.762138 1.0
P 1 P 1
1 1.8983760 1.0000000 1 1.898376 1.0
P 1 P 1
1 0.9575798 1.0000000 1 0.9575798 1.0
P 1 P 1
1 0.4820758 1.0000000 1 0.4820758 1.0
P 1 P 1
1 0.2419713 1.0000000 1 0.2419713 1.0
P 1 P 1
1 0.1195759 1.0000000 1 0.1195759 1.0
P 1 P 1
1 0.0485331 1.0000000 1 0.0485331 1.0
D 1 D 1
1 34.5892700 1.0000000 1 34.58927 1.0
D 1 D 1
1 18.0557400 1.0000000 1 18.05574 1.0
D 1 D 1
1 9.4251750 1.0000000 1 9.425175 1.0
D 1 D 1
1 4.9199810 1.0000000 1 4.919981 1.0
D 1 D 1
1 2.5682510 1.0000000 1 2.568251 1.0
D 1 D 1
1 1.3406380 1.0000000 1 1.340638 1.0
D 1 D 1
1 0.6998190 1.0000000 1 0.699819 1.0
D 1 D 1
1 0.3653080 1.0000000 1 0.365308 1.0
F 1 F 1
1 19.5670000 1.0000000 1 19.56700 1.0
F 1 F 1
1 10.7811600 1.0000000 1 10.78116 1.0
F 1 F 1
1 5.9393720 1.0000000 1 5.939372 1.0
F 1 F 1
1 3.2720160 1.0000000 1 3.272016 1.0
F 1 F 1
1 1.8025620 1.0000000 1 1.802562 1.0
F 1 F 1
1 0.9930360 1.0000000 1 0.993036 1.0
F 1 F 1
1 0.5470660 1.0000000 1 0.547066 1.0
G 1 G 1
1 21.3683600 1.0000000 1 21.36836 1.0
G 1 G 1
1 11.4364600 1.0000000 1 11.43646 1.0
G 1 G 1
1 6.1208540 1.0000000 1 6.120854 1.0
G 1 G 1
1 3.2759130 1.0000000 1 3.275913 1.0
G 1 G 1
1 1.7532860 1.0000000 1 1.753286 1.0
G 1 G 1
1 0.9383680 1.0000000 1 0.938368 1.0
H 1 H 1
1 14.4302300 1.0000000 1 14.43023 1.0
H 1 H 1
1 7.8682310 1.0000000 1 7.868231 1.0
H 1 H 1
1 4.2902340 1.0000000 1 4.290234 1.0
H 1 H 1
1 2.3392940 1.0000000 1 2.339294 1.0
H 1 H 1
1 1.2755240 1.0000000 1 1.275524 1.0
I 1 I 1
1 14.8201500 1.0000000 1 14.82015 1.0
I 1 I 1
1 7.6470650 1.0000000 1 7.647065 1.0
I 1 I 1
1 3.9458160 1.0000000 1 3.945816 1.0
I 1 I 1
1 2.0360050 1.0000000 1 2.036005 1.0
J 1
1 10.58400 1.0
J 1
1 5.040000 1.0
J 1
1 2.400000 1.0
K 1 K 1
1 10.5840000 1.0000000 1 9.453225 1.0
K 1 K 1
1 5.0400000 1.0000000 1 4.460690 1.0
K 1
1 2.4000000 1.0000000
L 1 L 1
1 9.4532250 1.0000000 1 6.49 1.0
L 1 $END
1 4.4606900 1.0000000
M 1
1 6.4900000 1.0000000

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basis/cc-pvqz
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basis/cc-pvtz
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basis/cc-pwcv5z
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basis/cc-pwcvdz
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@ -1,5 +1,19 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: cc-pwCVDZ
! Description: DZP Double Zeta + Polarization + Tight Core
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
BORON BORON
S 8 S 9
1 4570.0000000 0.0006960 1 4570.0000000 0.0006960
2 685.9000000 0.0053530 2 685.9000000 0.0053530
3 156.5000000 0.0271340 3 156.5000000 0.0271340
@ -8,7 +22,8 @@ S 8
6 5.1310000 0.4484030 6 5.1310000 0.4484030
7 1.8980000 0.2901230 7 1.8980000 0.2901230
8 0.3329000 0.0143220 8 0.3329000 0.0143220
S 8 9 0.1043000 -0.0034860
S 9
1 4570.0000000 -0.0001390 1 4570.0000000 -0.0001390
2 685.9000000 -0.0010970 2 685.9000000 -0.0010970
3 156.5000000 -0.0054440 3 156.5000000 -0.0054440
@ -17,23 +32,25 @@ S 8
6 5.1310000 -0.1387320 6 5.1310000 -0.1387320
7 1.8980000 -0.1314820 7 1.8980000 -0.1314820
8 0.3329000 0.5395260 8 0.3329000 0.5395260
9 0.1043000 0.5807740
S 1
1 2.463000 1.000000
S 1 S 1
1 0.1043000 1.0000000 1 0.1043000 1.0000000
S 1 P 4
1 2.4630000 1.0000000
P 3
1 6.0010000 0.0354810 1 6.0010000 0.0354810
2 1.2410000 0.1980720 2 1.2410000 0.1980720
3 0.3364000 0.5052300 3 0.3364000 0.5052300
4 0.0953800 0.4794990
P 1
1 4.566000 1.000000
P 1 P 1
1 0.0953800 1.0000000 1 0.0953800 1.0000000
P 1
1 4.5660000 1.0000000
D 1 D 1
1 0.3430000 1.0000000 1 0.3430000 1.0000000
CARBON CARBON
S 8 S 9
1 6665.0000000 0.0006920 1 6665.0000000 0.0006920
2 1000.0000000 0.0053290 2 1000.0000000 0.0053290
3 228.0000000 0.0270770 3 228.0000000 0.0270770
@ -42,7 +59,8 @@ S 8
6 7.4950000 0.4485640 6 7.4950000 0.4485640
7 2.7970000 0.2850740 7 2.7970000 0.2850740
8 0.5215000 0.0152040 8 0.5215000 0.0152040
S 8 9 0.1596000 -0.0031910
S 9
1 6665.0000000 -0.0001460 1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540 2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250 3 228.0000000 -0.0057250
@ -51,23 +69,25 @@ S 8
6 7.4950000 -0.1499810 6 7.4950000 -0.1499810
7 2.7970000 -0.1272620 7 2.7970000 -0.1272620
8 0.5215000 0.5445290 8 0.5215000 0.5445290
9 0.1596000 0.5804960
S 1
1 3.339000 1.000000
S 1 S 1
1 0.1596000 1.0000000 1 0.1596000 1.0000000
S 1 P 4
1 3.3390000 1.0000000
P 3
1 9.4390000 0.0381090 1 9.4390000 0.0381090
2 2.0020000 0.2094800 2 2.0020000 0.2094800
3 0.5456000 0.5085570 3 0.5456000 0.5085570
4 0.1517000 0.4688420
P 1
1 7.235000 1.000000
P 1 P 1
1 0.1517000 1.0000000 1 0.1517000 1.0000000
P 1
1 7.2350000 1.0000000
D 1 D 1
1 0.5500000 1.0000000 1 0.5500000 1.0000000
NITROGEN NITROGEN
S 8 S 9
1 9046.0000000 0.0007000 1 9046.0000000 0.0007000
2 1357.0000000 0.0053890 2 1357.0000000 0.0053890
3 309.3000000 0.0274060 3 309.3000000 0.0274060
@ -76,7 +96,8 @@ S 8
6 10.2100000 0.4485400 6 10.2100000 0.4485400
7 3.8380000 0.2782380 7 3.8380000 0.2782380
8 0.7466000 0.0154400 8 0.7466000 0.0154400
S 8 9 0.2248000 -0.0028640
S 9
1 9046.0000000 -0.0001530 1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080 2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920 3 309.3000000 -0.0059920
@ -85,23 +106,25 @@ S 8
6 10.2100000 -0.1580780 6 10.2100000 -0.1580780
7 3.8380000 -0.1218310 7 3.8380000 -0.1218310
8 0.7466000 0.5490030 8 0.7466000 0.5490030
9 0.2248000 0.5788150
S 1
1 4.320000 1.000000
S 1 S 1
1 0.2248000 1.0000000 1 0.2248000 1.0000000
S 1 P 4
1 4.3200000 1.0000000
P 3
1 13.5500000 0.0399190 1 13.5500000 0.0399190
2 2.9170000 0.2171690 2 2.9170000 0.2171690
3 0.7973000 0.5103190 3 0.7973000 0.5103190
4 0.2185000 0.4622140
P 1
1 10.23900 1.000000
P 1 P 1
1 0.2185000 1.0000000 1 0.2185000 1.0000000
P 1
1 10.2390000 1.0000000
D 1 D 1
1 0.8170000 1.0000000 1 0.8170000 1.0000000
OXYGEN OXYGEN
S 8 S 9
1 11720.0000000 0.0007100 1 11720.0000000 0.0007100
2 1759.0000000 0.0054700 2 1759.0000000 0.0054700
3 400.8000000 0.0278370 3 400.8000000 0.0278370
@ -110,7 +133,8 @@ S 8
6 13.2700000 0.4487190 6 13.2700000 0.4487190
7 5.0250000 0.2709520 7 5.0250000 0.2709520
8 1.0130000 0.0154580 8 1.0130000 0.0154580
S 8 9 0.3023000 -0.0025850
S 9
1 11720.0000000 -0.0001600 1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630 2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670 3 400.8000000 -0.0062670
@ -119,23 +143,25 @@ S 8
6 13.2700000 -0.1654110 6 13.2700000 -0.1654110
7 5.0250000 -0.1169550 7 5.0250000 -0.1169550
8 1.0130000 0.5573680 8 1.0130000 0.5573680
9 0.3023000 0.5727590
S 1
1 5.459000 1.000000
S 1 S 1
1 0.3023000 1.0000000 1 0.3023000 1.0000000
S 1 P 4
1 5.4590000 1.0000000
P 3
1 17.7000000 0.0430180 1 17.7000000 0.0430180
2 3.8540000 0.2289130 2 3.8540000 0.2289130
3 1.0460000 0.5087280 3 1.0460000 0.5087280
4 0.2753000 0.4605310
P 1
1 13.32000 1.000000
P 1 P 1
1 0.2753000 1.0000000 1 0.2753000 1.0000000
P 1
1 13.3200000 1.0000000
D 1 D 1
1 1.1850000 1.0000000 1 1.1850000 1.0000000
FLUORINE FLUORINE
S 8 S 9
1 14710.0000000 0.0007210 1 14710.0000000 0.0007210
2 2207.0000000 0.0055530 2 2207.0000000 0.0055530
3 502.8000000 0.0282670 3 502.8000000 0.0282670
@ -144,7 +170,8 @@ S 8
6 16.7000000 0.4486410 6 16.7000000 0.4486410
7 6.3560000 0.2647610 7 6.3560000 0.2647610
8 1.3160000 0.0153330 8 1.3160000 0.0153330
S 8 9 0.3897000 -0.0023320
S 9
1 14710.0000000 -0.0001650 1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080 2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950 3 502.8000000 -0.0064950
@ -153,23 +180,25 @@ S 8
6 16.7000000 -0.1707760 6 16.7000000 -0.1707760
7 6.3560000 -0.1123270 7 6.3560000 -0.1123270
8 1.3160000 0.5628140 8 1.3160000 0.5628140
9 0.3897000 0.5687780
S 1
1 6.724000 1.000000
S 1 S 1
1 0.3897000 1.0000000 1 0.3897000 1.0000000
S 1 P 4
1 6.7240000 1.0000000
P 3
1 22.6700000 0.0448780 1 22.6700000 0.0448780
2 4.9770000 0.2357180 2 4.9770000 0.2357180
3 1.3470000 0.5085210 3 1.3470000 0.5085210
4 0.3471000 0.4581200
P 1
1 16.80300 1.000000
P 1 P 1
1 0.3471000 1.0000000 1 0.3471000 1.0000000
P 1
1 16.8030000 1.0000000
D 1 D 1
1 1.6400000 1.0000000 1 1.6400000 1.0000000
NEON NEON
S 8 S 9
1 17880.0000000 0.0007380 1 17880.0000000 0.0007380
2 2683.0000000 0.0056770 2 2683.0000000 0.0056770
3 611.5000000 0.0288830 3 611.5000000 0.0288830
@ -178,7 +207,8 @@ S 8
6 20.4200000 0.4483240 6 20.4200000 0.4483240
7 7.8100000 0.2580260 7 7.8100000 0.2580260
8 1.6530000 0.0150630 8 1.6530000 0.0150630
S 8 9 0.4869000 -0.0021000
S 9
1 17880.0000000 -0.0001720 1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570 2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370 3 611.5000000 -0.0067370
@ -187,23 +217,25 @@ S 8
6 20.4200000 -0.1752270 6 20.4200000 -0.1752270
7 7.8100000 -0.1070380 7 7.8100000 -0.1070380
8 1.6530000 0.5670500 8 1.6530000 0.5670500
9 0.4869000 0.5652160
S 1
1 8.116000 1.000000
S 1 S 1
1 0.4869000 1.0000000 1 0.4869000 1.0000000
S 1 P 4
1 8.1160000 1.0000000
P 3
1 28.3900000 0.0460870 1 28.3900000 0.0460870
2 6.2700000 0.2401810 2 6.2700000 0.2401810
3 1.6950000 0.5087440 3 1.6950000 0.5087440
4 0.4317000 0.4556600
P 1
1 20.65800 1.000000
P 1 P 1
1 0.4317000 1.0000000 1 0.4317000 1.0000000
P 1
1 20.6580000 1.0000000
D 1 D 1
1 2.2020000 1.0000000 1 2.2020000 1.0000000
ALUMINUM ALUMINUM
S 11 S 12
1 64150.0000000 0.290250E-03 1 64150.0000000 0.290250E-03
2 9617.0000000 0.225064E-02 2 9617.0000000 0.225064E-02
3 2189.0000000 0.116459E-01 3 2189.0000000 0.116459E-01
@ -215,7 +247,8 @@ S 11
9 3.3000000 0.115889E-01 9 3.3000000 0.115889E-01
10 1.1730000 -0.128385E-02 10 1.1730000 -0.128385E-02
11 0.1752000 0.425883E-03 11 0.1752000 0.425883E-03
S 11 12 0.0647300 -0.199280E-03
S 12
1 64150.0000000 -0.758048E-04 1 64150.0000000 -0.758048E-04
2 9617.0000000 -0.581791E-03 2 9617.0000000 -0.581791E-03
3 2189.0000000 -0.308113E-02 3 2189.0000000 -0.308113E-02
@ -227,7 +260,8 @@ S 11
9 3.3000000 0.541040E+00 9 3.3000000 0.541040E+00
10 1.1730000 0.578796E+00 10 1.1730000 0.578796E+00
11 0.1752000 0.288147E-01 11 0.1752000 0.288147E-01
S 11 12 0.0647300 -0.953795E-02
S 12
1 64150.0000000 0.175078E-04 1 64150.0000000 0.175078E-04
2 9617.0000000 0.134208E-03 2 9617.0000000 0.134208E-03
3 2189.0000000 0.712442E-03 3 2189.0000000 0.712442E-03
@ -239,11 +273,12 @@ S 11
9 3.3000000 -0.158788E+00 9 3.3000000 -0.158788E+00
10 1.1730000 -0.311694E+00 10 1.1730000 -0.311694E+00
11 0.1752000 0.620147E+00 11 0.1752000 0.620147E+00
12 0.0647300 0.520943E+00
S 1
1 3.599000 1.000000
S 1 S 1
1 0.0647300 1.0000000 1 0.0647300 1.0000000
S 1 P 8
1 3.5990000 1.0000000
P 7
1 258.8000000 0.406847E-02 1 258.8000000 0.406847E-02
2 60.8900000 0.306815E-01 2 60.8900000 0.306815E-01
3 19.1400000 0.129149E+00 3 19.1400000 0.129149E+00
@ -251,7 +286,8 @@ P 7
5 2.5740000 0.453815E+00 5 2.5740000 0.453815E+00
6 0.9572000 0.275066E+00 6 0.9572000 0.275066E+00
7 0.2099000 0.190807E-01 7 0.2099000 0.190807E-01
P 7 8 0.0598600 -0.312848E-02
P 8
1 258.8000000 -0.748053E-03 1 258.8000000 -0.748053E-03
2 60.8900000 -0.545796E-02 2 60.8900000 -0.545796E-02
3 19.1400000 -0.245371E-01 3 19.1400000 -0.245371E-01
@ -259,17 +295,18 @@ P 7
5 2.5740000 -0.983756E-01 5 2.5740000 -0.983756E-01
6 0.9572000 -0.260064E-01 6 0.9572000 -0.260064E-01
7 0.2099000 0.464020E+00 7 0.2099000 0.464020E+00
8 0.0598600 0.648870E+00
P 1
1 0.928000 1.000000
P 1 P 1
1 0.0598600 1.0000000 1 0.0598600 1.0000000
P 1 D 1
1 0.9280000 1.0000000 1 1.792000 1.000000
D 1 D 1
1 0.1890000 1.0000000 1 0.1890000 1.0000000
D 1
1 1.7920000 1.0000000
SILICON SILICON
S 11 S 12
1 78860.0000000 0.270443E-03 1 78860.0000000 0.270443E-03
2 11820.0000000 0.209717E-02 2 11820.0000000 0.209717E-02
3 2692.0000000 0.108506E-01 3 2692.0000000 0.108506E-01
@ -281,7 +318,8 @@ S 11
9 4.0530000 0.144952E-01 9 4.0530000 0.144952E-01
10 1.4820000 -0.203590E-02 10 1.4820000 -0.203590E-02
11 0.2517000 0.624186E-03 11 0.2517000 0.624186E-03
S 11 12 0.0924300 -0.282872E-03
S 12
1 78860.0000000 -0.723177E-04 1 78860.0000000 -0.723177E-04
2 11820.0000000 -0.555116E-03 2 11820.0000000 -0.555116E-03
3 2692.0000000 -0.293805E-02 3 2692.0000000 -0.293805E-02
@ -293,7 +331,8 @@ S 11
9 4.0530000 0.527190E+00 9 4.0530000 0.527190E+00
10 1.4820000 0.593251E+00 10 1.4820000 0.593251E+00
11 0.2517000 0.332652E-01 11 0.2517000 0.332652E-01
S 11 12 0.0924300 -0.973662E-02
S 12
1 78860.0000000 0.185113E-04 1 78860.0000000 0.185113E-04
2 11820.0000000 0.142236E-03 2 11820.0000000 0.142236E-03
3 2692.0000000 0.752185E-03 3 2692.0000000 0.752185E-03
@ -305,11 +344,12 @@ S 11
9 4.0530000 -0.178003E+00 9 4.0530000 -0.178003E+00
10 1.4820000 -0.346874E+00 10 1.4820000 -0.346874E+00
11 0.2517000 0.623020E+00 11 0.2517000 0.623020E+00
12 0.0924300 0.537712E+00
S 1
1 4.499000 1.000000
S 1 S 1
1 0.0924300 1.0000000 1 0.0924300 1.0000000
S 1 P 8
1 4.4990000 1.0000000
P 7
1 315.9000000 0.392656E-02 1 315.9000000 0.392656E-02
2 74.4200000 0.298811E-01 2 74.4200000 0.298811E-01
3 23.4800000 0.127212E+00 3 23.4800000 0.127212E+00
@ -317,7 +357,8 @@ P 7
5 3.2170000 0.455429E+00 5 3.2170000 0.455429E+00
6 1.2290000 0.268563E+00 6 1.2290000 0.268563E+00
7 0.2964000 0.188336E-01 7 0.2964000 0.188336E-01
P 7 8 0.0876800 -0.262431E-02
P 8
1 315.9000000 -0.858302E-03 1 315.9000000 -0.858302E-03
2 74.4200000 -0.630328E-02 2 74.4200000 -0.630328E-02
3 23.4800000 -0.288255E-01 3 23.4800000 -0.288255E-01
@ -325,17 +366,18 @@ P 7
5 3.2170000 -0.119493E+00 5 3.2170000 -0.119493E+00
6 1.2290000 -0.199581E-01 6 1.2290000 -0.199581E-01
7 0.2964000 0.510268E+00 7 0.2964000 0.510268E+00
8 0.0876800 0.600382E+00
P 1
1 1.388000 1.000000
P 1 P 1
1 0.0876800 1.0000000 1 0.0876800 1.0000000
P 1 D 1
1 1.3880000 1.0000000 1 2.277000 1.000000
D 1 D 1
1 0.2750000 1.0000000 1 0.2750000 1.0000000
D 1
1 2.2770000 1.0000000
PHOSPHORUS PHOSPHORUS
S 11 S 12
1 94840.0000000 0.255509E-03 1 94840.0000000 0.255509E-03
2 14220.0000000 0.198193E-02 2 14220.0000000 0.198193E-02
3 3236.0000000 0.102760E-01 3 3236.0000000 0.102760E-01
@ -347,7 +389,8 @@ S 11
9 4.8580000 0.164035E-01 9 4.8580000 0.164035E-01
10 1.8180000 -0.254255E-02 10 1.8180000 -0.254255E-02
11 0.3372000 0.748050E-03 11 0.3372000 0.748050E-03
S 11 12 0.1232000 -0.330963E-03
S 12
1 94840.0000000 -0.696939E-04 1 94840.0000000 -0.696939E-04
2 14220.0000000 -0.535266E-03 2 14220.0000000 -0.535266E-03
3 3236.0000000 -0.283709E-02 3 3236.0000000 -0.283709E-02
@ -359,7 +402,8 @@ S 11
9 4.8580000 0.518595E+00 9 4.8580000 0.518595E+00
10 1.8180000 0.601847E+00 10 1.8180000 0.601847E+00
11 0.3372000 0.368612E-01 11 0.3372000 0.368612E-01
S 11 12 0.1232000 -0.970759E-02
S 12
1 94840.0000000 0.191199E-04 1 94840.0000000 0.191199E-04
2 14220.0000000 0.147223E-03 2 14220.0000000 0.147223E-03
3 3236.0000000 0.777912E-03 3 3236.0000000 0.777912E-03
@ -371,11 +415,12 @@ S 11
9 4.8580000 -0.193387E+00 9 4.8580000 -0.193387E+00
10 1.8180000 -0.372097E+00 10 1.8180000 -0.372097E+00
11 0.3372000 0.624246E+00 11 0.3372000 0.624246E+00
12 0.1232000 0.551721E+00
S 1
1 5.474000 1.000000
S 1 S 1
1 0.1232000 1.0000000 1 0.1232000 1.0000000
S 1 P 8
1 5.4740000 1.0000000
P 7
1 370.5000000 0.395005E-02 1 370.5000000 0.395005E-02
2 87.3300000 0.302492E-01 2 87.3300000 0.302492E-01
3 27.5900000 0.129554E+00 3 27.5900000 0.129554E+00
@ -383,7 +428,8 @@ P 7
5 3.8250000 0.456992E+00 5 3.8250000 0.456992E+00
6 1.4940000 0.253086E+00 6 1.4940000 0.253086E+00
7 0.3921000 0.168798E-01 7 0.3921000 0.168798E-01
P 7 8 0.1186000 -0.207093E-02
P 8
1 370.5000000 -0.959832E-03 1 370.5000000 -0.959832E-03
2 87.3300000 -0.711177E-02 2 87.3300000 -0.711177E-02
3 27.5900000 -0.327122E-01 3 27.5900000 -0.327122E-01
@ -391,17 +437,18 @@ P 7
5 3.8250000 -0.135016E+00 5 3.8250000 -0.135016E+00
6 1.4940000 -0.910585E-02 6 1.4940000 -0.910585E-02
7 0.3921000 0.537802E+00 7 0.3921000 0.537802E+00
8 0.1186000 0.569066E+00
P 1
1 1.939000 1.000000
P 1 P 1
1 0.1186000 1.0000000 1 0.1186000 1.0000000
P 1 D 1
1 1.9390000 1.0000000 1 2.760000 1.000000
D 1 D 1
1 0.3730000 1.0000000 1 0.3730000 1.0000000
D 1
1 2.7600000 1.0000000
SULFUR SULFUR
S 11 S 12
1 110800.0000000 0.247635E-03 1 110800.0000000 0.247635E-03
2 16610.0000000 0.192026E-02 2 16610.0000000 0.192026E-02
3 3781.0000000 0.996192E-02 3 3781.0000000 0.996192E-02
@ -413,7 +460,8 @@ S 11
9 5.7200000 0.178971E-01 9 5.7200000 0.178971E-01
10 2.1820000 -0.297516E-02 10 2.1820000 -0.297516E-02
11 0.4327000 0.849522E-03 11 0.4327000 0.849522E-03
S 11 12 0.1570000 -0.367936E-03
S 12
1 110800.0000000 -0.687039E-04 1 110800.0000000 -0.687039E-04
2 16610.0000000 -0.527681E-03 2 16610.0000000 -0.527681E-03
3 3781.0000000 -0.279671E-02 3 3781.0000000 -0.279671E-02
@ -425,7 +473,8 @@ S 11
9 5.7200000 0.513194E+00 9 5.7200000 0.513194E+00
10 2.1820000 0.607120E+00 10 2.1820000 0.607120E+00
11 0.4327000 0.396753E-01 11 0.4327000 0.396753E-01
S 11 12 0.1570000 -0.946864E-02
S 12
1 110800.0000000 0.199077E-04 1 110800.0000000 0.199077E-04
2 16610.0000000 0.153483E-03 2 16610.0000000 0.153483E-03
3 3781.0000000 0.809503E-03 3 3781.0000000 0.809503E-03
@ -437,11 +486,12 @@ S 11
9 5.7200000 -0.207474E+00 9 5.7200000 -0.207474E+00
10 2.1820000 -0.392889E+00 10 2.1820000 -0.392889E+00
11 0.4327000 0.632840E+00 11 0.4327000 0.632840E+00
12 0.1570000 0.556924E+00
S 1
1 6.501000 1.000000
S 1 S 1
1 0.1570000 1.0000000 1 0.1570000 1.0000000
S 1 P 8
1 6.5010000 1.0000000
P 7
1 399.7000000 0.447541E-02 1 399.7000000 0.447541E-02
2 94.1900000 0.341708E-01 2 94.1900000 0.341708E-01
3 29.7500000 0.144250E+00 3 29.7500000 0.144250E+00
@ -449,7 +499,8 @@ P 7
5 4.1190000 0.459085E+00 5 4.1190000 0.459085E+00
6 1.6250000 0.206383E+00 6 1.6250000 0.206383E+00
7 0.4726000 0.102141E-01 7 0.4726000 0.102141E-01
P 7 8 0.1407000 -0.603122E-04
P 8
1 399.7000000 -0.116251E-02 1 399.7000000 -0.116251E-02
2 94.1900000 -0.865664E-02 2 94.1900000 -0.865664E-02
3 29.7500000 -0.390886E-01 3 29.7500000 -0.390886E-01
@ -457,17 +508,18 @@ P 7
5 4.1190000 -0.147994E+00 5 4.1190000 -0.147994E+00
6 1.6250000 0.301904E-01 6 1.6250000 0.301904E-01
7 0.4726000 0.561573E+00 7 0.4726000 0.561573E+00
8 0.1407000 0.534776E+00
P 1
1 2.503000 1.000000
P 1 P 1
1 0.1407000 1.0000000 1 0.1407000 1.0000000
P 1 D 1
1 2.5030000 1.0000000 1 3.211000 1.000000
D 1 D 1
1 0.4790000 1.0000000 1 0.4790000 1.0000000
D 1
1 3.2110000 1.0000000
CHLORINE CHLORINE
S 11 S 12
1 127900.0000000 0.241153E-03 1 127900.0000000 0.241153E-03
2 19170.0000000 0.187095E-02 2 19170.0000000 0.187095E-02
3 4363.0000000 0.970827E-02 3 4363.0000000 0.970827E-02
@ -479,7 +531,8 @@ S 11
9 6.6440000 0.191531E-01 9 6.6440000 0.191531E-01
10 2.5750000 -0.334792E-02 10 2.5750000 -0.334792E-02
11 0.5371000 0.929883E-03 11 0.5371000 0.929883E-03
S 11 12 0.1938000 -0.396379E-03
S 12
1 127900.0000000 -0.678922E-04 1 127900.0000000 -0.678922E-04
2 19170.0000000 -0.521836E-03 2 19170.0000000 -0.521836E-03
3 4363.0000000 -0.276513E-02 3 4363.0000000 -0.276513E-02
@ -491,7 +544,8 @@ S 11
9 6.6440000 0.509443E+00 9 6.6440000 0.509443E+00
10 2.5750000 0.610725E+00 10 2.5750000 0.610725E+00
11 0.5371000 0.421549E-01 11 0.5371000 0.421549E-01
S 11 12 0.1938000 -0.923427E-02
S 12
1 127900.0000000 0.204986E-04 1 127900.0000000 0.204986E-04
2 19170.0000000 0.158298E-03 2 19170.0000000 0.158298E-03
3 4363.0000000 0.833639E-03 3 4363.0000000 0.833639E-03
@ -503,11 +557,12 @@ S 11
9 6.6440000 -0.219312E+00 9 6.6440000 -0.219312E+00
10 2.5750000 -0.408773E+00 10 2.5750000 -0.408773E+00
11 0.5371000 0.638465E+00 11 0.5371000 0.638465E+00
12 0.1938000 0.562362E+00
S 1
1 7.591000 1.000000
S 1 S 1
1 0.1938000 1.0000000 1 0.1938000 1.0000000
S 1 P 8
1 7.5910000 1.0000000
P 7
1 417.6000000 0.525982E-02 1 417.6000000 0.525982E-02
2 98.3300000 0.398332E-01 2 98.3300000 0.398332E-01
3 31.0400000 0.164655E+00 3 31.0400000 0.164655E+00
@ -515,7 +570,8 @@ P 7
5 4.2490000 0.457072E+00 5 4.2490000 0.457072E+00
6 1.6240000 0.151636E+00 6 1.6240000 0.151636E+00
7 0.5322000 0.181615E-02 7 0.5322000 0.181615E-02
P 7 8 0.1620000 0.188296E-02
P 8
1 417.6000000 -0.143570E-02 1 417.6000000 -0.143570E-02
2 98.3300000 -0.107796E-01 2 98.3300000 -0.107796E-01
3 31.0400000 -0.470075E-01 3 31.0400000 -0.470075E-01
@ -523,17 +579,18 @@ P 7
5 4.2490000 -0.153275E+00 5 4.2490000 -0.153275E+00
6 1.6240000 0.894609E-01 6 1.6240000 0.894609E-01
7 0.5322000 0.579444E+00 7 0.5322000 0.579444E+00
8 0.1620000 0.483272E+00
P 1
1 3.092000 1.000000
P 1 P 1
1 0.1620000 1.0000000 1 0.1620000 1.0000000
P 1 D 1
1 3.0920000 1.0000000 1 3.701000 1.000000
D 1 D 1
1 0.6000000 1.0000000 1 0.6000000 1.0000000
D 1
1 3.7010000 1.0000000
ARGON ARGON
S 11 S 12
1 145700.0000000 0.236700E-03 1 145700.0000000 0.236700E-03
2 21840.0000000 0.183523E-02 2 21840.0000000 0.183523E-02
3 4972.0000000 0.952860E-02 3 4972.0000000 0.952860E-02
@ -545,7 +602,8 @@ S 11
9 7.6280000 0.200509E-01 9 7.6280000 0.200509E-01
10 2.9960000 -0.361000E-02 10 2.9960000 -0.361000E-02
11 0.6504000 0.975607E-03 11 0.6504000 0.975607E-03
S 11 12 0.2337000 -0.411316E-03
S 12
1 145700.0000000 -0.674910E-04 1 145700.0000000 -0.674910E-04
2 21840.0000000 -0.518522E-03 2 21840.0000000 -0.518522E-03
3 4972.0000000 -0.274825E-02 3 4972.0000000 -0.274825E-02
@ -557,7 +615,8 @@ S 11
9 7.6280000 0.507195E+00 9 7.6280000 0.507195E+00
10 2.9960000 0.612898E+00 10 2.9960000 0.612898E+00
11 0.6504000 0.442968E-01 11 0.6504000 0.442968E-01
S 11 12 0.2337000 -0.899278E-02
S 12
1 145700.0000000 0.210457E-04 1 145700.0000000 0.210457E-04
2 21840.0000000 0.162565E-03 2 21840.0000000 0.162565E-03
3 4972.0000000 0.855463E-03 3 4972.0000000 0.855463E-03
@ -569,11 +628,12 @@ S 11
9 7.6280000 -0.229769E+00 9 7.6280000 -0.229769E+00
10 2.9960000 -0.421006E+00 10 2.9960000 -0.421006E+00
11 0.6504000 0.642331E+00 11 0.6504000 0.642331E+00
12 0.2337000 0.567540E+00
S 1
1 8.742000 1.000000
S 1 S 1
1 0.2337000 1.0000000 1 0.2337000 1.0000000
S 1 P 8
1 8.7420000 1.0000000
P 7
1 453.7000000 0.570555E-02 1 453.7000000 0.570555E-02
2 106.8000000 0.430460E-01 2 106.8000000 0.430460E-01
3 33.7300000 0.176591E+00 3 33.7300000 0.176591E+00
@ -581,7 +641,8 @@ P 7
5 4.5940000 0.452549E+00 5 4.5940000 0.452549E+00
6 1.6780000 0.122801E+00 6 1.6780000 0.122801E+00
7 0.5909000 -0.445996E-02 7 0.5909000 -0.445996E-02
P 7 8 0.1852000 0.205225E-02
P 8
1 453.7000000 -0.160655E-02 1 453.7000000 -0.160655E-02
2 106.8000000 -0.121714E-01 2 106.8000000 -0.121714E-01
3 33.7300000 -0.520789E-01 3 33.7300000 -0.520789E-01
@ -589,13 +650,13 @@ P 7
5 4.5940000 -0.151619E+00 5 4.5940000 -0.151619E+00
6 1.6780000 0.142425E+00 6 1.6780000 0.142425E+00
7 0.5909000 0.584501E+00 7 0.5909000 0.584501E+00
8 0.1852000 0.437540E+00
P 1
1 3.711000 1.000000
P 1 P 1
1 0.1852000 1.0000000 1 0.1852000 1.0000000
P 1 D 1
1 3.7110000 1.0000000 1 4.251000 1.000000
D 1 D 1
1 0.7380000 1.0000000 1 0.7380000 1.0000000
D 1 $END
1 4.2510000 1.0000000

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basis/cc-pwcvqz
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basis/cc-pwcvtz
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basis/d-aug-cc-pv5z
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@ -1,9 +1,27 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: d-aug-cc-pV5Z
! Description: V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 4 S 8
1 402.0000000 0.0002790 1 402.0000000 0.0002790
2 60.2400000 0.0021650 2 60.2400000 0.0021650
3 13.7300000 0.0112010 3 13.7300000 0.0112010
4 3.9050000 0.0448780 4 3.9050000 0.0448780
5 1.2830000 0.1422990
6 0.4655000 0.3309790
7 0.1811000 0.4362690
8 0.0727900 0.1764400
S 1 S 1
1 1.2830000 1.0000000 1 1.2830000 1.0000000
S 1 S 1
@ -15,7 +33,7 @@ S 1
S 1 S 1
1 0.0207000 1.0000000 1 0.0207000 1.0000000
S 1 S 1
1 0.0058900 1.0000000 1 0.00589 1.0000
P 1 P 1
1 4.5160000 1.0000000 1 4.5160000 1.0000000
P 1 P 1
@ -27,7 +45,7 @@ P 1
P 1 P 1
1 0.0744000 1.0000000 1 0.0744000 1.0000000
P 1 P 1
1 0.0225000 1.0000000 1 0.0225 1.0000
D 1 D 1
1 2.9500000 1.0000000 1 2.9500000 1.0000000
D 1 D 1
@ -37,7 +55,7 @@ D 1
D 1 D 1
1 0.1560000 1.0000000 1 0.1560000 1.0000000
D 1 D 1
1 0.0494000 1.0000000 1 0.0494 1.0000
F 1 F 1
1 2.5060000 1.0000000 1 2.5060000 1.0000000
F 1 F 1
@ -45,20 +63,24 @@ F 1
F 1 F 1
1 0.2740000 1.0000000 1 0.2740000 1.0000000
F 1 F 1
1 0.0858000 1.0000000 1 0.0858 1.0000
G 1 G 1
1 2.3580000 1.0000000 1 2.3580000 1.0000000
G 1 G 1
1 0.5430000 1.0000000 1 0.5430000 1.0000000
G 1 G 1
1 0.1250000 1.0000000 1 0.1250 1.0000
HELIUM HELIUM
S 4 S 8
1 1145.0000000 0.0003590 1 1145.0000000 0.0003590
2 171.7000000 0.0027710 2 171.7000000 0.0027710
3 39.0700000 0.0142510 3 39.0700000 0.0142510
4 11.0400000 0.0555660 4 11.0400000 0.0555660
5 3.5660000 0.1620910
6 1.2400000 0.3321970
7 0.4473000 0.4196150
8 0.1640000 0.1861280
S 1 S 1
1 3.5660000 1.0000000 1 3.5660000 1.0000000
S 1 S 1
@ -70,7 +92,7 @@ S 1
S 1 S 1
1 0.0466400 1.0000000 1 0.0466400 1.0000000
S 1 S 1
1 0.0133000 1.0000000 1 0.0133 1.0000
P 1 P 1
1 10.1530000 1.0000000 1 10.1530000 1.0000000
P 1 P 1
@ -82,7 +104,7 @@ P 1
P 1 P 1
1 0.1400000 1.0000000 1 0.1400000 1.0000000
P 1 P 1
1 0.0423000 1.0000000 1 0.0423 1.0000
D 1 D 1
1 7.6660000 1.0000000 1 7.6660000 1.0000000
D 1 D 1
@ -92,7 +114,7 @@ D 1
D 1 D 1
1 0.2892000 1.0000000 1 0.2892000 1.0000000
D 1 D 1
1 0.0915000 1.0000000 1 0.0915 1.0000
F 1 F 1
1 5.4110000 1.0000000 1 5.4110000 1.0000000
F 1 F 1
@ -100,16 +122,16 @@ F 1
F 1 F 1
1 0.5345000 1.0000000 1 0.5345000 1.0000000
F 1 F 1
1 0.1670000 1.0000000 1 0.1670 1.0000
G 1 G 1
1 3.4300000 1.0000000 1 3.4300000 1.0000000
G 1 G 1
1 0.7899000 1.0000000 1 0.7899000 1.0000000
G 1 G 1
1 0.1820000 1.0000000 1 0.1820 1.0000
BORON BORON
S 10 S 14
1 68260.0000000 0.0000240 1 68260.0000000 0.0000240
2 10230.0000000 0.0001850 2 10230.0000000 0.0001850
3 2328.0000000 0.0009700 3 2328.0000000 0.0009700
@ -120,7 +142,11 @@ S 10
8 12.9600000 0.2338250 8 12.9600000 0.2338250
9 5.6590000 0.3539600 9 5.6590000 0.3539600
10 2.5560000 0.3015470 10 2.5560000 0.3015470
S 10 11 1.1750000 0.0875210
12 0.4249000 0.0028190
13 0.1712000 0.0000430
14 0.0691300 0.0000780
S 14
1 68260.0000000 -0.0000050 1 68260.0000000 -0.0000050
2 10230.0000000 -0.0000370 2 10230.0000000 -0.0000370
3 2328.0000000 -0.0001960 3 2328.0000000 -0.0001960
@ -131,6 +157,10 @@ S 10
8 12.9600000 -0.0547550 8 12.9600000 -0.0547550
9 5.6590000 -0.0969430 9 5.6590000 -0.0969430
10 2.5560000 -0.1374850 10 2.5560000 -0.1374850
11 1.1750000 -0.0445650
12 0.4249000 0.3243450
13 0.1712000 0.5704140
14 0.0691300 0.2434440
S 1 S 1
1 1.1750000 1.0000000 1 1.1750000 1.0000000
S 1 S 1
@ -142,12 +172,16 @@ S 1
S 1 S 1
1 0.0261000 1.0000000 1 0.0261000 1.0000000
S 1 S 1
1 0.0098500 1.0000000 1 0.00985 1.0000
P 4 P 8
1 66.4400000 0.0008380 1 66.4400000 0.0008380
2 15.7100000 0.0064090 2 15.7100000 0.0064090
3 4.9360000 0.0280810 3 4.9360000 0.0280810
4 1.7700000 0.0921520 4 1.7700000 0.0921520
5 0.7008000 0.2241640
6 0.2901000 0.3699150
7 0.1211000 0.3744410
8 0.0497300 0.1390860
P 1 P 1
1 0.7008000 1.0000000 1 0.7008000 1.0000000
P 1 P 1
@ -159,7 +193,7 @@ P 1
P 1 P 1
1 0.0157000 1.0000000 1 0.0157000 1.0000000
P 1 P 1
1 0.0049600 1.0000000 1 0.00496 1.0000
D 1 D 1
1 2.0100000 1.0000000 1 2.0100000 1.0000000
D 1 D 1
@ -171,7 +205,7 @@ D 1
D 1 D 1
1 0.0431000 1.0000000 1 0.0431000 1.0000000
D 1 D 1
1 0.0149000 1.0000000 1 0.0149 1.0000
F 1 F 1
1 1.2150000 1.0000000 1 1.2150000 1.0000000
F 1 F 1
@ -181,7 +215,7 @@ F 1
F 1 F 1
1 0.0843000 1.0000000 1 0.0843000 1.0000000
F 1 F 1
1 0.0313000 1.0000000 1 0.0313 1.0000
G 1 G 1
1 1.1240000 1.0000000 1 1.1240000 1.0000000
G 1 G 1
@ -189,16 +223,16 @@ G 1
G 1 G 1
1 0.2020000 1.0000000 1 0.2020000 1.0000000
G 1 G 1
1 0.0885000 1.0000000 1 0.0885 1.0000
H 1 H 1
1 0.8340000 1.0000000 1 0.8340000 1.0000000
H 1 H 1
1 0.3840000 1.0000000 1 0.3840000 1.0000000
H 1 H 1
1 0.1770000 1.0000000 1 0.1770 1.0000
CARBON CARBON
S 10 S 14
1 96770.0000000 0.0000250 1 96770.0000000 0.0000250
2 14500.0000000 0.0001900 2 14500.0000000 0.0001900
3 3300.0000000 0.0010000 3 3300.0000000 0.0010000
@ -209,7 +243,11 @@ S 10
8 18.4000000 0.2402490 8 18.4000000 0.2402490
9 8.0540000 0.3587990 9 8.0540000 0.3587990
10 3.6370000 0.2939410 10 3.6370000 0.2939410
S 10 11 1.6560000 0.0776650
12 0.6333000 0.0023330
13 0.2545000 0.0005050
14 0.1019000 0.0000300
S 14
1 96770.0000000 -0.0000050 1 96770.0000000 -0.0000050
2 14500.0000000 -0.0000410 2 14500.0000000 -0.0000410
3 3300.0000000 -0.0002130 3 3300.0000000 -0.0002130
@ -220,6 +258,10 @@ S 10
8 18.4000000 -0.0600010 8 18.4000000 -0.0600010
9 8.0540000 -0.1068250 9 8.0540000 -0.1068250
10 3.6370000 -0.1441660 10 3.6370000 -0.1441660
11 1.6560000 -0.0246442
12 0.6333000 0.3490090
13 0.2545000 0.5587370
14 0.1019000 0.2281020
S 1 S 1
1 1.6560000 1.0000000 1 1.6560000 1.0000000
S 1 S 1
@ -231,12 +273,16 @@ S 1
S 1 S 1
1 0.0394000 1.0000000 1 0.0394000 1.0000000
S 1 S 1
1 0.0152000 1.0000000 1 0.0152 1.0000
P 4 P 8
1 101.8000000 0.0008910 1 101.8000000 0.0008910
2 24.0400000 0.0069760 2 24.0400000 0.0069760
3 7.5710000 0.0316690 3 7.5710000 0.0316690
4 2.7320000 0.1040060 4 2.7320000 0.1040060
5 1.0850000 0.2416330
6 0.4496000 0.3719460
7 0.1876000 0.3542000
8 0.0760600 0.1315680
P 1 P 1
1 1.0850000 1.0000000 1 1.0850000 1.0000000
P 1 P 1
@ -248,7 +294,7 @@ P 1
P 1 P 1
1 0.0272000 1.0000000 1 0.0272000 1.0000000
P 1 P 1
1 0.0097000 1.0000000 1 0.0097 1.0000
D 1 D 1
1 3.1340000 1.0000000 1 3.1340000 1.0000000
D 1 D 1
@ -260,7 +306,7 @@ D 1
D 1 D 1
1 0.0701000 1.0000000 1 0.0701000 1.0000000
D 1 D 1
1 0.0257000 1.0000000 1 0.0257 1.0000
F 1 F 1
1 2.0060000 1.0000000 1 2.0060000 1.0000000
F 1 F 1
@ -270,7 +316,7 @@ F 1
F 1 F 1
1 0.1380000 1.0000000 1 0.1380000 1.0000000
F 1 F 1
1 0.0544000 1.0000000 1 0.0544 1.0000
G 1 G 1
1 1.7530000 1.0000000 1 1.7530000 1.0000000
G 1 G 1
@ -278,16 +324,16 @@ G 1
G 1 G 1
1 0.3190000 1.0000000 1 0.3190000 1.0000000
G 1 G 1
1 0.1500000 1.0000000 1 0.1500 1.0000
H 1 H 1
1 1.2590000 1.0000000 1 1.2590000 1.0000000
H 1 H 1
1 0.5860000 1.0000000 1 0.5860000 1.0000000
H 1 H 1
1 0.2730000 1.0000000 1 0.2730 1.0000
NITROGEN NITROGEN
S 10 S 14
1 129200.0000000 0.0000250 1 129200.0000000 0.0000250
2 19350.0000000 0.0001970 2 19350.0000000 0.0001970
3 4404.0000000 0.0010320 3 4404.0000000 0.0010320
@ -298,7 +344,11 @@ S 10
8 24.5900000 0.2456950 8 24.5900000 0.2456950
9 10.8100000 0.3613790 9 10.8100000 0.3613790
10 4.8820000 0.2872830 10 4.8820000 0.2872830
S 10 11 2.1950000 0.0701710
12 0.8715000 0.0018310
13 0.3504000 0.0008350
14 0.1397000 -0.0000060
S 14
1 129200.0000000 -0.0000060 1 129200.0000000 -0.0000060
2 19350.0000000 -0.0000430 2 19350.0000000 -0.0000430
3 4404.0000000 -0.0002270 3 4404.0000000 -0.0002270
@ -309,6 +359,10 @@ S 10
8 24.5900000 -0.0640200 8 24.5900000 -0.0640200
9 10.8100000 -0.1139320 9 10.8100000 -0.1139320
10 4.8820000 -0.1469950 10 4.8820000 -0.1469950
11 2.1950000 -0.0072510
12 0.8715000 0.3661830
13 0.3504000 0.5479080
14 0.1397000 0.2166450
S 1 S 1
1 2.1950000 1.0000000 1 2.1950000 1.0000000
S 1 S 1
@ -320,12 +374,16 @@ S 1
S 1 S 1
1 0.0518000 1.0000000 1 0.0518000 1.0000000
S 1 S 1
1 0.0192000 1.0000000 1 0.0192 1.0000
P 4 P 8
1 147.0000000 0.0008920 1 147.0000000 0.0008920
2 34.7600000 0.0070820 2 34.7600000 0.0070820
3 11.0000000 0.0328160 3 11.0000000 0.0328160
4 3.9950000 0.1082090 4 3.9950000 0.1082090
5 1.5870000 0.2480940
6 0.6533000 0.3745130
7 0.2686000 0.3484140
8 0.1067000 0.1283400
P 1 P 1
1 1.5870000 1.0000000 1 1.5870000 1.0000000
P 1 P 1
@ -337,7 +395,7 @@ P 1
P 1 P 1
1 0.0369000 1.0000000 1 0.0369000 1.0000000
P 1 P 1
1 0.0128000 1.0000000 1 0.0128 1.0000
D 1 D 1
1 4.6470000 1.0000000 1 4.6470000 1.0000000
D 1 D 1
@ -349,7 +407,7 @@ D 1
D 1 D 1
1 0.0971000 1.0000000 1 0.0971000 1.0000000
D 1 D 1
1 0.0342000 1.0000000 1 0.0342 1.0000
F 1 F 1
1 2.9420000 1.0000000 1 2.9420000 1.0000000
F 1 F 1
@ -359,7 +417,7 @@ F 1
F 1 F 1
1 0.1920000 1.0000000 1 0.1920000 1.0000000
F 1 F 1
1 0.0748000 1.0000000 1 0.0748 1.0000
G 1 G 1
1 2.5110000 1.0000000 1 2.5110000 1.0000000
G 1 G 1
@ -367,16 +425,16 @@ G 1
G 1 G 1
1 0.4360000 1.0000000 1 0.4360000 1.0000000
G 1 G 1
1 0.2020000 1.0000000 1 0.2020 1.0000
H 1 H 1
1 1.7680000 1.0000000 1 1.7680000 1.0000000
H 1 H 1
1 0.7880000 1.0000000 1 0.7880000 1.0000000
H 1 H 1
1 0.3510000 1.0000000 1 0.3510 1.0000
OXYGEN OXYGEN
S 10 S 14
1 164200.0000000 0.0000260 1 164200.0000000 0.0000260
2 24590.0000000 0.0002050 2 24590.0000000 0.0002050
3 5592.0000000 0.0010760 3 5592.0000000 0.0010760
@ -387,7 +445,11 @@ S 10
8 31.2200000 0.2516860 8 31.2200000 0.2516860
9 13.8100000 0.3624200 9 13.8100000 0.3624200
10 6.2560000 0.2790510 10 6.2560000 0.2790510
S 10 11 2.7760000 0.0635520
12 1.1380000 0.0010630
13 0.4600000 0.0011440
14 0.1829000 -0.0000400
S 14
1 164200.0000000 -0.0000060 1 164200.0000000 -0.0000060
2 24590.0000000 -0.0000460 2 24590.0000000 -0.0000460
3 5592.0000000 -0.0002440 3 5592.0000000 -0.0002440
@ -398,6 +460,10 @@ S 10
8 31.2200000 -0.0681470 8 31.2200000 -0.0681470
9 13.8100000 -0.1203680 9 13.8100000 -0.1203680
10 6.2560000 -0.1482600 10 6.2560000 -0.1482600
11 2.7760000 0.0099050
12 1.1380000 0.3842860
13 0.4600000 0.5368050
14 0.1829000 0.2026870
S 1 S 1
1 2.7760000 1.0000000 1 2.7760000 1.0000000
S 1 S 1
@ -409,12 +475,16 @@ S 1
S 1 S 1
1 0.0655000 1.0000000 1 0.0655000 1.0000000
S 1 S 1
1 0.0235000 1.0000000 1 0.0235 1.0000
P 4 P 8
1 195.5000000 0.0009180 1 195.5000000 0.0009180
2 46.1600000 0.0073880 2 46.1600000 0.0073880
3 14.5800000 0.0349580 3 14.5800000 0.0349580
4 5.2960000 0.1154310 4 5.2960000 0.1154310
5 2.0940000 0.2568030
6 0.8471000 0.3739380
7 0.3368000 0.3434470
8 0.1285000 0.1297060
P 1 P 1
1 2.0940000 1.0000000 1 2.0940000 1.0000000
P 1 P 1
@ -426,7 +496,7 @@ P 1
P 1 P 1
1 0.0446000 1.0000000 1 0.0446000 1.0000000
P 1 P 1
1 0.0155000 1.0000000 1 0.0155 1.0000
D 1 D 1
1 5.8790000 1.0000000 1 5.8790000 1.0000000
D 1 D 1
@ -438,7 +508,7 @@ D 1
D 1 D 1
1 0.1310000 1.0000000 1 0.1310000 1.0000000
D 1 D 1
1 0.0483000 1.0000000 1 0.0483 1.0000
F 1 F 1
1 4.0160000 1.0000000 1 4.0160000 1.0000000
F 1 F 1
@ -448,7 +518,7 @@ F 1
F 1 F 1
1 0.2370000 1.0000000 1 0.2370000 1.0000000
F 1 F 1
1 0.0935000 1.0000000 1 0.0935 1.0000
G 1 G 1
1 3.3500000 1.0000000 1 3.3500000 1.0000000
G 1 G 1
@ -456,16 +526,16 @@ G 1
G 1 G 1
1 0.5170000 1.0000000 1 0.5170000 1.0000000
G 1 G 1
1 0.2250000 1.0000000 1 0.2250 1.0000
H 1 H 1
1 2.3190000 1.0000000 1 2.3190000 1.0000000
H 1 H 1
1 1.0240000 1.0000000 1 1.0240000 1.0000000
H 1 H 1
1 0.4520000 1.0000000 1 0.4520 1.0000
FLUORINE FLUORINE
S 10 S 14
1 211400.0000000 0.0000260 1 211400.0000000 0.0000260
2 31660.0000000 0.0002010 2 31660.0000000 0.0002010
3 7202.0000000 0.0010560 3 7202.0000000 0.0010560
@ -476,7 +546,11 @@ S 10
8 40.2300000 0.2515190 8 40.2300000 0.2515190
9 17.7200000 0.3645250 9 17.7200000 0.3645250
10 8.0050000 0.2797660 10 8.0050000 0.2797660
S 10 11 3.5380000 0.0635450
12 1.4580000 0.0011110
13 0.5887000 0.0012580
14 0.2324000 -0.0000350
S 14
1 211400.0000000 -0.0000060 1 211400.0000000 -0.0000060
2 31660.0000000 -0.0000470 2 31660.0000000 -0.0000470
3 7202.0000000 -0.0002440 3 7202.0000000 -0.0002440
@ -487,6 +561,10 @@ S 10
8 40.2300000 -0.0695720 8 40.2300000 -0.0695720
9 17.7200000 -0.1239920 9 17.7200000 -0.1239920
10 8.0050000 -0.1502140 10 8.0050000 -0.1502140
11 3.5380000 0.0164600
12 1.4580000 0.3925500
13 0.5887000 0.5321640
14 0.2324000 0.1965240
S 1 S 1
1 3.5380000 1.0000000 1 3.5380000 1.0000000
S 1 S 1
@ -498,12 +576,16 @@ S 1
S 1 S 1
1 0.0806000 1.0000000 1 0.0806000 1.0000000
S 1 S 1
1 0.0280000 1.0000000 1 0.0280 1.0000
P 4 P 8
1 241.9000000 0.0010020 1 241.9000000 0.0010020
2 57.1700000 0.0080540 2 57.1700000 0.0080540
3 18.1300000 0.0380480 3 18.1300000 0.0380480
4 6.6240000 0.1237790 4 6.6240000 0.1237790
5 2.6220000 0.2660600
6 1.0570000 0.3717960
7 0.4176000 0.3328900
8 0.1574000 0.1284910
P 1 P 1
1 2.6220000 1.0000000 1 2.6220000 1.0000000
P 1 P 1
@ -515,7 +597,7 @@ P 1
P 1 P 1
1 0.0550000 1.0000000 1 0.0550000 1.0000000
P 1 P 1
1 0.0192000 1.0000000 1 0.0192 1.0000
D 1 D 1
1 7.7600000 1.0000000 1 7.7600000 1.0000000
D 1 D 1
@ -527,7 +609,7 @@ D 1
D 1 D 1
1 0.1720000 1.0000000 1 0.1720000 1.0000000
D 1 D 1
1 0.0639000 1.0000000 1 0.0639 1.0000
F 1 F 1
1 5.3980000 1.0000000 1 5.3980000 1.0000000
F 1 F 1
@ -537,7 +619,7 @@ F 1
F 1 F 1
1 0.3310000 1.0000000 1 0.3310000 1.0000000
F 1 F 1
1 0.1370000 1.0000000 1 0.1370 1.0000
G 1 G 1
1 4.3380000 1.0000000 1 4.3380000 1.0000000
G 1 G 1
@ -545,16 +627,16 @@ G 1
G 1 G 1
1 0.6630000 1.0000000 1 0.6630000 1.0000000
G 1 G 1
1 0.2910000 1.0000000 1 0.2910 1.0000
H 1 H 1
1 2.9950000 1.0000000 1 2.9950000 1.0000000
H 1 H 1
1 1.3260000 1.0000000 1 1.3260000 1.0000000
H 1 H 1
1 0.5870000 1.0000000 1 0.5870 1.0000
NEON NEON
S 10 S 14
1 262700.0000000 0.0000260 1 262700.0000000 0.0000260
2 39350.0000000 0.0002000 2 39350.0000000 0.0002000
3 8955.0000000 0.0010500 3 8955.0000000 0.0010500
@ -565,7 +647,11 @@ S 10
8 50.0000000 0.2524830 8 50.0000000 0.2524830
9 21.9800000 0.3663140 9 21.9800000 0.3663140
10 9.8910000 0.2796170 10 9.8910000 0.2796170
S 10 11 4.3270000 0.0616510
12 1.8040000 0.0009340
13 0.7288000 0.0013670
14 0.2867000 -0.0000380
S 14
1 262700.0000000 -0.0000060 1 262700.0000000 -0.0000060
2 39350.0000000 -0.0000470 2 39350.0000000 -0.0000470
3 8955.0000000 -0.0002470 3 8955.0000000 -0.0002470
@ -576,6 +662,10 @@ S 10
8 50.0000000 -0.0709720 8 50.0000000 -0.0709720
9 21.9800000 -0.1272660 9 21.9800000 -0.1272660
10 9.8910000 -0.1512310 10 9.8910000 -0.1512310
11 4.3270000 0.0246660
12 1.8040000 0.3996120
13 0.7288000 0.5266160
14 0.2867000 0.1908540
S 1 S 1
1 4.3270000 1.0000000 1 4.3270000 1.0000000
S 1 S 1
@ -587,12 +677,16 @@ S 1
S 1 S 1
1 0.0957000 1.0000000 1 0.0957000 1.0000000
S 1 S 1
1 0.0319000 1.0000000 1 0.0319 1.0000
P 4 P 8
1 299.1000000 0.0010380 1 299.1000000 0.0010380
2 70.7300000 0.0083750 2 70.7300000 0.0083750
3 22.4800000 0.0396930 3 22.4800000 0.0396930
4 8.2460000 0.1280560 4 8.2460000 0.1280560
5 3.2690000 0.2703250
6 1.3150000 0.3709630
7 0.5158000 0.3284990
8 0.1918000 0.1275880
P 1 P 1
1 3.2690000 1.0000000 1 3.2690000 1.0000000
P 1 P 1
@ -604,7 +698,7 @@ P 1
P 1 P 1
1 0.0654000 1.0000000 1 0.0654000 1.0000000
P 1 P 1
1 0.0223000 1.0000000 1 0.0223 1.0000
D 1 D 1
1 9.8370000 1.0000000 1 9.8370000 1.0000000
D 1 D 1
@ -616,7 +710,7 @@ D 1
D 1 D 1
1 0.2130000 1.0000000 1 0.2130000 1.0000000
D 1 D 1
1 0.0773000 1.0000000 1 0.0773 1.0000
F 1 F 1
1 7.0900000 1.0000000 1 7.0900000 1.0000000
F 1 F 1
@ -626,7 +720,7 @@ F 1
F 1 F 1
1 0.4250000 1.0000000 1 0.4250000 1.0000000
F 1 F 1
1 0.1710000 1.0000000 1 0.1710 1.0000
G 1 G 1
1 5.4600000 1.0000000 1 5.4600000 1.0000000
G 1 G 1
@ -634,12 +728,11 @@ G 1
G 1 G 1
1 0.8090000 1.0000000 1 0.8090000 1.0000000
G 1 G 1
1 0.3480000 1.0000000 1 0.3480 1.0000
H 1 H 1
1 3.7760000 1.0000000 1 3.7760000 1.0000000
H 1 H 1
1 1.6280000 1.0000000 1 1.6280000 1.0000000
H 1 H 1
1 0.7020000 1.0000000 1 0.7020 1.0000
$END

236
basis/d-aug-cc-pv6z
View File

@ -1,10 +1,29 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: d-aug-cc-pV6Z
! Description: V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 5 S 10
1 1776.7755600 0.0000440 1 1776.7755600 0.0000440
2 254.0177120 0.0003720 2 254.0177120 0.0003720
3 54.6980390 0.0020940 3 54.6980390 0.0020940
4 15.0183440 0.0088630 4 15.0183440 0.0088630
5 4.91507800 0.0305400 5 4.91507800 0.0305400
6 1.79492400 0.0903420
7 0.71071600 0.2132390
8 0.30480200 0.3523500
9 0.13804600 0.3396570
10 0.06215700 0.1073300
S 1 S 1
1 1.79492400 1.0000000 1 1.79492400 1.0000000
S 1 S 1
@ -16,9 +35,9 @@ S 1
S 1 S 1
1 0.06215700 1.0000000 1 0.06215700 1.0000000
S 1 S 1
1 0.0189000 1.0000000 1 0.0189 1.0000
S 1 S 1
1 0.0057500 1.0000000 1 0.00575 1.0000
P 1 P 1
1 8.6490000 1.0000000 1 8.6490000 1.0000000
P 1 P 1
@ -30,9 +49,9 @@ P 1
P 1 P 1
1 0.2140000 1.0000000 1 0.2140000 1.0000000
P 1 P 1
1 0.0670000 1.0000000 1 0.0670 1.0000
P 1 P 1
1 0.0210000 1.0000000 1 0.0210 1.0000
D 1 D 1
1 4.4530000 1.0000000 1 4.4530000 1.0000000
D 1 D 1
@ -42,9 +61,9 @@ D 1
D 1 D 1
1 0.3780000 1.0000000 1 0.3780000 1.0000000
D 1 D 1
1 0.1260000 1.0000000 1 0.1260 1.0000
D 1 D 1
1 0.0420000 1.0000000 1 0.0420 1.0000
F 1 F 1
1 4.1000000 1.0000000 1 4.1000000 1.0000000
F 1 F 1
@ -52,26 +71,26 @@ F 1
F 1 F 1
1 0.7730000 1.0000000 1 0.7730000 1.0000000
F 1 F 1
1 0.2450000 1.0000000 1 0.2450 1.0000
F 1 F 1
1 0.0777000 1.0000000 1 0.0777 1.0000
G 1 G 1
1 3.1990000 1.0000000 1 3.1990000 1.0000000
G 1 G 1
1 1.3260000 1.0000000 1 1.3260000 1.0000000
G 1 G 1
1 0.4070000 1.0000000 1 0.4070 1.0000
G 1 G 1
1 0.1250000 1.0000000 1 0.1250 1.0000
H 1 H 1
1 2.6530000 1.0000000 1 2.6530000 1.0000000
H 1 H 1
1 0.6820000 1.0000000 1 0.6820 1.0000
H 1 H 1
1 0.1750000 1.0000000 1 0.1750 1.0000
BORON BORON
S 11 S 16
1 210400.0000000 0.00000583 1 210400.0000000 0.00000583
2 31500.0000000 0.00004532 2 31500.0000000 0.00004532
3 7169.0000000 0.00023838 3 7169.0000000 0.00023838
@ -83,7 +102,12 @@ S 11
9 16.7800000 0.18260322 9 16.7800000 0.18260322
10 7.5410000 0.30583760 10 7.5410000 0.30583760
11 3.4820000 0.34080347 11 3.4820000 0.34080347
S 11 12 1.6180000 0.17535036
13 0.6270000 0.01721834
14 0.2934000 -0.00231977
15 0.1310000 0.00101748
16 0.0581500 -0.00018483
S 16
1 210400.0000000 -0.00000118 1 210400.0000000 -0.00000118
2 31500.0000000 -0.00000915 2 31500.0000000 -0.00000915
3 7169.0000000 -0.00004819 3 7169.0000000 -0.00004819
@ -95,6 +119,11 @@ S 11
9 16.7800000 -0.04123129 9 16.7800000 -0.04123129
10 7.5410000 -0.07781353 10 7.5410000 -0.07781353
11 3.4820000 -0.12123181 11 3.4820000 -0.12123181
12 1.6180000 -0.10843020
13 0.6270000 0.11016510
14 0.2934000 0.41921850
15 0.1310000 0.47252922
16 0.0581500 0.14294499
S 1 S 1
1 1.6180000 1.0000000 1 1.6180000 1.0000000
S 1 S 1
@ -106,15 +135,20 @@ S 1
S 1 S 1
1 0.0581500 1.0000000 1 0.0581500 1.0000000
S 1 S 1
1 0.0230000 1.0000000 1 0.02300 1.0000
S 1 S 1
1 0.0091000 1.0000000 1 0.00910 1.0000
P 5 P 10
1 192.5000000 0.00013490 1 192.5000000 0.00013490
2 45.6400000 0.00114741 2 45.6400000 0.00114741
3 14.7500000 0.00584793 3 14.7500000 0.00584793
4 5.5030000 0.02117091 4 5.5030000 0.02117091
5 2.2220000 0.06266872 5 2.2220000 0.06266872
6 0.9590000 0.15302764
7 0.4314000 0.27797889
8 0.1969000 0.35888912
9 0.0903300 0.27950147
10 0.0406600 0.07532647
P 1 P 1
1 0.9590000 1.0000000 1 0.9590000 1.0000000
P 1 P 1
@ -126,9 +160,9 @@ P 1
P 1 P 1
1 0.0406600 1.0000000 1 0.0406600 1.0000000
P 1 P 1
1 0.0136500 1.0000000 1 0.01365 1.0000
P 1 P 1
1 0.0045800 1.0000000 1 0.00458 1.0000
D 1 D 1
1 2.8860000 1.0000000 1 2.8860000 1.0000000
D 1 D 1
@ -140,9 +174,9 @@ D 1
D 1 D 1
1 0.1070000 1.0000000 1 0.1070000 1.0000000
D 1 D 1
1 0.0392000 1.0000000 1 0.03920 1.0000
D 1 D 1
1 0.0144000 1.0000000 1 0.01440 1.0000
F 1 F 1
1 1.6510000 1.0000000 1 1.6510000 1.0000000
F 1 F 1
@ -152,9 +186,9 @@ F 1
F 1 F 1
1 0.1880000 1.0000000 1 0.1880000 1.0000000
F 1 F 1
1 0.0733000 1.0000000 1 0.0733 1.0000
F 1 F 1
1 0.0286000 1.0000000 1 0.0286 1.0000
G 1 G 1
1 1.6469000 1.0000000 1 1.6469000 1.0000000
G 1 G 1
@ -162,24 +196,24 @@ G 1
G 1 G 1
1 0.3779000 1.0000000 1 0.3779000 1.0000000
G 1 G 1
1 0.1620000 1.0000000 1 0.1620 1.0000
G 1 G 1
1 0.0694000 1.0000000 1 0.0694 1.0000
H 1 H 1
1 1.3120000 1.0000000 1 1.3120000 1.0000000
H 1 H 1
1 0.5806000 1.0000000 1 0.5806000 1.0000000
H 1 H 1
1 0.2880000 1.0000000 1 0.2880 1.0000
H 1 H 1
1 0.1430000 1.0000000 1 0.1430 1.0000
I 1 I 1
1 0.9847000 1.0000000 1 0.9847000 1.0000000
I 1 I 1
1 0.5000000 1.0000000 1 0.5000 1.0000
CARBON CARBON
S 11 S 16
1 312100.0000000 0.00000567 1 312100.0000000 0.00000567
2 46740.0000000 0.00004410 2 46740.0000000 0.00004410
3 10640.0000000 0.00023190 3 10640.0000000 0.00023190
@ -191,7 +225,12 @@ S 11
9 24.9200000 0.18067613 9 24.9200000 0.18067613
10 11.2300000 0.30491140 10 11.2300000 0.30491140
11 5.2010000 0.34141570 11 5.2010000 0.34141570
S 11 12 2.4260000 0.17717867
13 0.9673000 0.01892227
14 0.4456000 -0.00171121
15 0.1971000 0.00103578
16 0.0863500 -0.00015204
S 16
1 312100.0000000 -0.00000121 1 312100.0000000 -0.00000121
2 46740.0000000 -0.00000939 2 46740.0000000 -0.00000939
3 10640.0000000 -0.00004947 3 10640.0000000 -0.00004947
@ -203,6 +242,11 @@ S 11
9 24.9200000 -0.04325001 9 24.9200000 -0.04325001
10 11.2300000 -0.08259733 10 11.2300000 -0.08259733
11 5.2010000 -0.12857592 11 5.2010000 -0.12857592
12 2.4260000 -0.10760284
13 0.9673000 0.12407734
14 0.4456000 0.42851768
15 0.1971000 0.46123320
16 0.0863500 0.13761657
S 1 S 1
1 2.4260000 1.0000000 1 2.4260000 1.0000000
S 1 S 1
@ -214,15 +258,20 @@ S 1
S 1 S 1
1 0.0863500 1.0000000 1 0.0863500 1.0000000
S 1 S 1
1 0.0354000 1.0000000 1 0.03540 1.0000
S 1 S 1
1 0.0145000 1.0000000 1 0.0145 1.0000
P 5 P 10
1 295.2000000 0.00014249 1 295.2000000 0.00014249
2 69.9800000 0.00122010 2 69.9800000 0.00122010
3 22.6400000 0.00633696 3 22.6400000 0.00633696
4 8.4850000 0.02351875 4 8.4850000 0.02351875
5 3.4590000 0.06990447 5 3.4590000 0.06990447
6 1.5040000 0.16546049
7 0.6783000 0.28710436
8 0.3087000 0.35280269
9 0.1400000 0.26533663
10 0.0617800 0.07173361
P 1 P 1
1 1.5040000 1.0000000 1 1.5040000 1.0000000
P 1 P 1
@ -234,9 +283,9 @@ P 1
P 1 P 1
1 0.0617800 1.0000000 1 0.0617800 1.0000000
P 1 P 1
1 0.0237600 1.0000000 1 0.02376 1.0000
P 1 P 1
1 0.0091000 1.0000000 1 0.0091 1.0000
D 1 D 1
1 4.5420000 1.0000000 1 4.5420000 1.0000000
D 1 D 1
@ -248,9 +297,9 @@ D 1
D 1 D 1
1 0.1636000 1.0000000 1 0.1636000 1.0000000
D 1 D 1
1 0.0636000 1.0000000 1 0.06360 1.0000
D 1 D 1
1 0.0247000 1.0000000 1 0.0247 1.0000
F 1 F 1
1 2.6310000 1.0000000 1 2.6310000 1.0000000
F 1 F 1
@ -260,9 +309,9 @@ F 1
F 1 F 1
1 0.2857000 1.0000000 1 0.2857000 1.0000000
F 1 F 1
1 0.1180000 1.0000000 1 0.1180 1.0000
F 1 F 1
1 0.0487000 1.0000000 1 0.0487 1.0000
G 1 G 1
1 2.6520000 1.0000000 1 2.6520000 1.0000000
G 1 G 1
@ -270,24 +319,24 @@ G 1
G 1 G 1
1 0.5470000 1.0000000 1 0.5470000 1.0000000
G 1 G 1
1 0.2540000 1.0000000 1 0.2540 1.0000
G 1 G 1
1 0.1180000 1.0000000 1 0.1180 1.0000
H 1 H 1
1 2.0300000 1.0000000 1 2.0300000 1.0000000
H 1 H 1
1 0.8511000 1.0000000 1 0.8511000 1.0000000
H 1 H 1
1 0.4510000 1.0000000 1 0.4510 1.0000
H 1 H 1
1 0.2390000 1.0000000 1 0.2390 1.0000
I 1 I 1
1 1.4910000 1.0000000 1 1.4910000 1.0000000
I 1 I 1
1 0.7760000 1.0000000 1 0.7760 1.0000
NITROGEN NITROGEN
S 11 S 16
1 432300.0000000 0.00000559 1 432300.0000000 0.00000559
2 64700.0000000 0.00004351 2 64700.0000000 0.00004351
3 14720.0000000 0.00022893 3 14720.0000000 0.00022893
@ -299,7 +348,12 @@ S 11
9 34.5300000 0.17998566 9 34.5300000 0.17998566
10 15.5800000 0.30500351 10 15.5800000 0.30500351
11 7.2320000 0.34115932 11 7.2320000 0.34115932
S 11 12 3.3820000 0.17748269
13 1.3690000 0.01988409
14 0.6248000 -0.00124663
15 0.2747000 0.00104011
16 0.1192000 -0.00012659
S 16
1 432300.0000000 -0.00000123 1 432300.0000000 -0.00000123
2 64700.0000000 -0.00000958 2 64700.0000000 -0.00000958
3 14720.0000000 -0.00005051 3 14720.0000000 -0.00005051
@ -311,6 +365,11 @@ S 11
9 34.5300000 -0.04471738 9 34.5300000 -0.04471738
10 15.5800000 -0.08606647 10 15.5800000 -0.08606647
11 7.2320000 -0.13329627 11 7.2320000 -0.13329627
12 3.3820000 -0.10596548
13 1.3690000 0.13466734
14 0.6248000 0.43394007
15 0.2747000 0.45294902
16 0.1192000 0.13402164
S 1 S 1
1 3.3820000 1.0000000 1 3.3820000 1.0000000
S 1 S 1
@ -322,15 +381,20 @@ S 1
S 1 S 1
1 0.1192000 1.0000000 1 0.1192000 1.0000000
S 1 S 1
1 0.0471400 1.0000000 1 0.04714 1.0000
S 1 S 1
1 0.0186000 1.0000000 1 0.0186 1.0000
P 5 P 10
1 415.9000000 0.00014841 1 415.9000000 0.00014841
2 98.6100000 0.00127634 2 98.6100000 0.00127634
3 31.9200000 0.00670242 3 31.9200000 0.00670242
4 12.0000000 0.02526170 4 12.0000000 0.02526170
5 4.9190000 0.07518943 5 4.9190000 0.07518943
6 2.1480000 0.17401505
7 0.9696000 0.29279209
8 0.4399000 0.34826478
9 0.1978000 0.25593655
10 0.0860300 0.06947929
P 1 P 1
1 2.1480000 1.0000000 1 2.1480000 1.0000000
P 1 P 1
@ -342,9 +406,9 @@ P 1
P 1 P 1
1 0.0860300 1.0000000 1 0.0860300 1.0000000
P 1 P 1
1 0.0315000 1.0000000 1 0.03150 1.0000
P 1 P 1
1 0.0115000 1.0000000 1 0.0115 1.0000
D 1 D 1
1 6.7170000 1.0000000 1 6.7170000 1.0000000
D 1 D 1
@ -356,9 +420,9 @@ D 1
D 1 D 1
1 0.2320000 1.0000000 1 0.2320000 1.0000000
D 1 D 1
1 0.0874000 1.0000000 1 0.0874 1.0000
D 1 D 1
1 0.0329000 1.0000000 1 0.0329 1.0000
F 1 F 1
1 3.8290000 1.0000000 1 3.8290000 1.0000000
F 1 F 1
@ -368,9 +432,9 @@ F 1
F 1 F 1
1 0.3940000 1.0000000 1 0.3940000 1.0000000
F 1 F 1
1 0.1510000 1.0000000 1 0.1510 1.0000
F 1 F 1
1 0.0579000 1.0000000 1 0.0579 1.0000
G 1 G 1
1 3.8560000 1.0000000 1 3.8560000 1.0000000
G 1 G 1
@ -378,24 +442,24 @@ G 1
G 1 G 1
1 0.7510000 1.0000000 1 0.7510000 1.0000000
G 1 G 1
1 0.3260000 1.0000000 1 0.3260 1.0000
G 1 G 1
1 0.1420000 1.0000000 1 0.1420 1.0000
H 1 H 1
1 2.8750000 1.0000000 1 2.8750000 1.0000000
H 1 H 1
1 1.1700000 1.0000000 1 1.1700000 1.0000000
H 1 H 1
1 0.5870000 1.0000000 1 0.5870 1.0000
H 1 H 1
1 0.2950000 1.0000000 1 0.2950 1.0000
I 1 I 1
1 2.0990000 1.0000000 1 2.0990000 1.0000000
I 1 I 1
1 1.0410000 1.0000000 1 1.0410 1.0000
OXYGEN OXYGEN
S 11 S 16
1 570800.0000000 0.00000555 1 570800.0000000 0.00000555
2 85480.0000000 0.00004311 2 85480.0000000 0.00004311
3 19460.0000000 0.00022667 3 19460.0000000 0.00022667
@ -407,7 +471,12 @@ S 11
9 45.6500000 0.17958381 9 45.6500000 0.17958381
10 20.6200000 0.30522110 10 20.6200000 0.30522110
11 9.5870000 0.34089349 11 9.5870000 0.34089349
S 11 12 4.4930000 0.17742611
13 1.8370000 0.02049107
14 0.8349000 -0.00096807
15 0.3658000 0.00105715
16 0.1570000 -0.00009721
S 16
1 570800.0000000 -0.00000126 1 570800.0000000 -0.00000126
2 85480.0000000 -0.00000977 2 85480.0000000 -0.00000977
3 19460.0000000 -0.00005148 3 19460.0000000 -0.00005148
@ -419,6 +488,11 @@ S 11
9 45.6500000 -0.04606288 9 45.6500000 -0.04606288
10 20.6200000 -0.08919560 10 20.6200000 -0.08919560
11 9.5870000 -0.13754216 11 9.5870000 -0.13754216
12 4.4930000 -0.10511948
13 1.8370000 0.14477143
14 0.8349000 0.44146336
15 0.3658000 0.44468145
16 0.1570000 0.12824259
S 1 S 1
1 4.4930000 1.0000000 1 4.4930000 1.0000000
S 1 S 1
@ -430,15 +504,20 @@ S 1
S 1 S 1
1 0.1570000 1.0000000 1 0.1570000 1.0000000
S 1 S 1
1 0.0593500 1.0000000 1 0.05935 1.0000
S 1 S 1
1 0.0224000 1.0000000 1 0.0224 1.0000
P 5 P 10
1 525.6000000 0.00016664 1 525.6000000 0.00016664
2 124.6000000 0.00143336 2 124.6000000 0.00143336
3 40.3400000 0.00754762 3 40.3400000 0.00754762
4 15.1800000 0.02859456 4 15.1800000 0.02859456
5 6.2450000 0.08438858 5 6.2450000 0.08438858
6 2.7320000 0.18748342
7 1.2270000 0.29790579
8 0.5492000 0.33855755
9 0.2418000 0.24726093
10 0.1025000 0.07003350
P 1 P 1
1 2.7320000 1.0000000 1 2.7320000 1.0000000
P 1 P 1
@ -450,9 +529,9 @@ P 1
P 1 P 1
1 0.1025000 1.0000000 1 0.1025000 1.0000000
P 1 P 1
1 0.0338000 1.0000000 1 0.03380 1.0000
P 1 P 1
1 0.0111000 1.0000000 1 0.0111 1.0000
D 1 D 1
1 8.2530000 1.0000000 1 8.2530000 1.0000000
D 1 D 1
@ -464,9 +543,9 @@ D 1
D 1 D 1
1 0.2980000 1.0000000 1 0.2980000 1.0000000
D 1 D 1
1 0.1150000 1.0000000 1 0.1150 1.0000
D 1 D 1
1 0.0444000 1.0000000 1 0.0444 1.0000
F 1 F 1
1 5.4300000 1.0000000 1 5.4300000 1.0000000
F 1 F 1
@ -476,9 +555,9 @@ F 1
F 1 F 1
1 0.4780000 1.0000000 1 0.4780000 1.0000000
F 1 F 1
1 0.1950000 1.0000000 1 0.1950 1.0000
F 1 F 1
1 0.0796000 1.0000000 1 0.0796 1.0000
G 1 G 1
1 5.2110000 1.0000000 1 5.2110000 1.0000000
G 1 G 1
@ -486,20 +565,19 @@ G 1
G 1 G 1
1 0.9200000 1.0000000 1 0.9200000 1.0000000
G 1 G 1
1 0.4060000 1.0000000 1 0.4060 1.0000
G 1 G 1
1 0.1790000 1.0000000 1 0.1790 1.0000
H 1 H 1
1 3.8720000 1.0000000 1 3.8720000 1.0000000
H 1 H 1
1 1.5050000 1.0000000 1 1.5050000 1.0000000
H 1 H 1
1 0.7480000 1.0000000 1 0.7480 1.0000
H 1 H 1
1 0.3720000 1.0000000 1 0.3720 1.0000
I 1 I 1
1 2.7730000 1.0000000 1 2.7730000 1.0000000
I 1 I 1
1 1.3450000 1.0000000 1 1.3450 1.0000
$END

121
basis/d-aug-cc-pvdz
View File

@ -1,41 +1,57 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: d-aug-cc-pVDZ
! Description: VDZ2PD Valence Double Zeta + Polarization + Diffuse
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 3 S 4
1 13.0100000 0.0196850 1 13.0100000 0.0196850
2 1.9620000 0.1379770 2 1.9620000 0.1379770
3 0.4446000 0.4781480 3 0.4446000 0.4781480
4 0.1220000 0.5012400
S 1 S 1
1 0.1220000 1.0000000 1 0.1220000 1.0000000
S 1 S 1
1 0.0297400 1.0000000 1 0.0297400 1.0000000
S 1 S 1
1 0.0072500 1.0000000 1 0.00725 1.000000
P 1 P 1
1 0.7270000 1.0000000 1 0.7270000 1.0000000
P 1 P 1
1 0.1410000 1.0000000 1 0.1410000 1.0000000
P 1 P 1
1 0.0273000 1.0000000 1 0.02730 1.000000
HELIUM HELIUM
S 3 S 4
1 38.3600000 0.0238090 1 38.3600000 0.0238090
2 5.7700000 0.1548910 2 5.7700000 0.1548910
3 1.2400000 0.4699870 3 1.2400000 0.4699870
4 0.2976000 0.5130270
S 1 S 1
1 0.2976000 1.0000000 1 0.2976000 1.0000000
S 1 S 1
1 0.0725500 1.0000000 1 0.0725500 1.0000000
S 1 S 1
1 0.0177000 1.0000000 1 0.0177 1.000000
P 1 P 1
1 1.2750000 1.0000000 1 1.2750000 1.0000000
P 1 P 1
1 0.2473000 1.0000000 1 0.2473000 1.0000000
P 1 P 1
1 0.0480000 1.0000000 1 0.0480 1.000000
BORON BORON
S 8 S 9
1 4570.0000000 0.0006960 1 4570.0000000 0.0006960
2 685.9000000 0.0053530 2 685.9000000 0.0053530
3 156.5000000 0.0271340 3 156.5000000 0.0271340
@ -44,7 +60,8 @@ S 8
6 5.1310000 0.4484030 6 5.1310000 0.4484030
7 1.8980000 0.2901230 7 1.8980000 0.2901230
8 0.3329000 0.0143220 8 0.3329000 0.0143220
S 8 9 0.1043000 -0.0034860
S 9
1 4570.0000000 -0.0001390 1 4570.0000000 -0.0001390
2 685.9000000 -0.0010970 2 685.9000000 -0.0010970
3 156.5000000 -0.0054440 3 156.5000000 -0.0054440
@ -53,31 +70,33 @@ S 8
6 5.1310000 -0.1387320 6 5.1310000 -0.1387320
7 1.8980000 -0.1314820 7 1.8980000 -0.1314820
8 0.3329000 0.5395260 8 0.3329000 0.5395260
9 0.1043000 0.5807740
S 1 S 1
1 0.1043000 1.0000000 1 0.1043000 1.0000000
S 1 S 1
1 0.0310500 1.0000000 1 0.0310500 1.0000000
S 1 S 1
1 0.0092400 1.0000000 1 0.00924 1.000000
P 3 P 4
1 6.0010000 0.0354810 1 6.0010000 0.0354810
2 1.2410000 0.1980720 2 1.2410000 0.1980720
3 0.3364000 0.5052300 3 0.3364000 0.5052300
4 0.0953800 0.4794990
P 1 P 1
1 0.0953800 1.0000000 1 0.0953800 1.0000000
P 1 P 1
1 0.0237800 1.0000000 1 0.0237800 1.0000000
P 1 P 1
1 0.0059300 1.0000000 1 0.00593 1.000000
D 1 D 1
1 0.3430000 1.0000000 1 0.3430000 1.0000000
D 1 D 1
1 0.0904000 1.0000000 1 0.0904000 1.0000000
D 1 D 1
1 0.0238000 1.0000000 1 0.02380 1.000000
CARBON CARBON
S 8 S 9
1 6665.0000000 0.0006920 1 6665.0000000 0.0006920
2 1000.0000000 0.0053290 2 1000.0000000 0.0053290
3 228.0000000 0.0270770 3 228.0000000 0.0270770
@ -86,7 +105,8 @@ S 8
6 7.4950000 0.4485640 6 7.4950000 0.4485640
7 2.7970000 0.2850740 7 2.7970000 0.2850740
8 0.5215000 0.0152040 8 0.5215000 0.0152040
S 8 9 0.1596000 -0.0031910
S 9
1 6665.0000000 -0.0001460 1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540 2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250 3 228.0000000 -0.0057250
@ -95,31 +115,33 @@ S 8
6 7.4950000 -0.1499810 6 7.4950000 -0.1499810
7 2.7970000 -0.1272620 7 2.7970000 -0.1272620
8 0.5215000 0.5445290 8 0.5215000 0.5445290
9 0.1596000 0.5804960
S 1 S 1
1 0.1596000 1.0000000 1 0.1596000 1.0000000
S 1 S 1
1 0.0469000 1.0000000 1 0.0469000 1.0000000
S 1 S 1
1 0.0138000 1.0000000 1 0.0138 1.000000
P 3 P 4
1 9.4390000 0.0381090 1 9.4390000 0.0381090
2 2.0020000 0.2094800 2 2.0020000 0.2094800
3 0.5456000 0.5085570 3 0.5456000 0.5085570
4 0.1517000 0.4688420
P 1 P 1
1 0.1517000 1.0000000 1 0.1517000 1.0000000
P 1 P 1
1 0.0404100 1.0000000 1 0.0404100 1.0000000
P 1 P 1
1 0.0108000 1.0000000 1 0.0108 1.000000
D 1 D 1
1 0.5500000 1.0000000 1 0.5500000 1.0000000
D 1 D 1
1 0.1510000 1.0000000 1 0.1510000 1.0000000
D 1 D 1
1 0.0415000 1.0000000 1 0.0415 1.000000
NITROGEN NITROGEN
S 8 S 9
1 9046.0000000 0.0007000 1 9046.0000000 0.0007000
2 1357.0000000 0.0053890 2 1357.0000000 0.0053890
3 309.3000000 0.0274060 3 309.3000000 0.0274060
@ -128,7 +150,8 @@ S 8
6 10.2100000 0.4485400 6 10.2100000 0.4485400
7 3.8380000 0.2782380 7 3.8380000 0.2782380
8 0.7466000 0.0154400 8 0.7466000 0.0154400
S 8 9 0.2248000 -0.0028640
S 9
1 9046.0000000 -0.0001530 1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080 2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920 3 309.3000000 -0.0059920
@ -137,31 +160,33 @@ S 8
6 10.2100000 -0.1580780 6 10.2100000 -0.1580780
7 3.8380000 -0.1218310 7 3.8380000 -0.1218310
8 0.7466000 0.5490030 8 0.7466000 0.5490030
9 0.2248000 0.5788150
S 1 S 1
1 0.2248000 1.0000000 1 0.2248000 1.0000000
S 1 S 1
1 0.0612400 1.0000000 1 0.0612400 1.0000000
S 1 S 1
1 0.0167000 1.0000000 1 0.0167 1.000000
P 3 P 4
1 13.5500000 0.0399190 1 13.5500000 0.0399190
2 2.9170000 0.2171690 2 2.9170000 0.2171690
3 0.7973000 0.5103190 3 0.7973000 0.5103190
4 0.2185000 0.4622140
P 1 P 1
1 0.2185000 1.0000000 1 0.2185000 1.0000000
P 1 P 1
1 0.0561100 1.0000000 1 0.0561100 1.0000000
P 1 P 1
1 0.0144000 1.0000000 1 0.0144 1.000000
D 1 D 1
1 0.8170000 1.0000000 1 0.8170000 1.0000000
D 1 D 1
1 0.2300000 1.0000000 1 0.2300000 1.0000000
D 1 D 1
1 0.0647000 1.0000000 1 0.0647 1.000000
OXYGEN OXYGEN
S 8 S 9
1 11720.0000000 0.0007100 1 11720.0000000 0.0007100
2 1759.0000000 0.0054700 2 1759.0000000 0.0054700
3 400.8000000 0.0278370 3 400.8000000 0.0278370
@ -170,7 +195,8 @@ S 8
6 13.2700000 0.4487190 6 13.2700000 0.4487190
7 5.0250000 0.2709520 7 5.0250000 0.2709520
8 1.0130000 0.0154580 8 1.0130000 0.0154580
S 8 9 0.3023000 -0.0025850
S 9
1 11720.0000000 -0.0001600 1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630 2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670 3 400.8000000 -0.0062670
@ -179,31 +205,33 @@ S 8
6 13.2700000 -0.1654110 6 13.2700000 -0.1654110
7 5.0250000 -0.1169550 7 5.0250000 -0.1169550
8 1.0130000 0.5573680 8 1.0130000 0.5573680
9 0.3023000 0.5727590
S 1 S 1
1 0.3023000 1.0000000 1 0.3023000 1.0000000
S 1 S 1
1 0.0789600 1.0000000 1 0.0789600 1.0000000
S 1 S 1
1 0.0206000 1.0000000 1 0.0206 1.000000
P 3 P 4
1 17.7000000 0.0430180 1 17.7000000 0.0430180
2 3.8540000 0.2289130 2 3.8540000 0.2289130
3 1.0460000 0.5087280 3 1.0460000 0.5087280
4 0.2753000 0.4605310
P 1 P 1
1 0.2753000 1.0000000 1 0.2753000 1.0000000
P 1 P 1
1 0.0685600 1.0000000 1 0.0685600 1.0000000
P 1 P 1
1 0.0171000 1.0000000 1 0.0171 1.000000
D 1 D 1
1 1.1850000 1.0000000 1 1.1850000 1.0000000
D 1 D 1
1 0.3320000 1.0000000 1 0.3320000 1.0000000
D 1 D 1
1 0.0930000 1.0000000 1 0.0930 1.000000
FLUORINE FLUORINE
S 8 S 9
1 14710.0000000 0.0007210 1 14710.0000000 0.0007210
2 2207.0000000 0.0055530 2 2207.0000000 0.0055530
3 502.8000000 0.0282670 3 502.8000000 0.0282670
@ -212,7 +240,8 @@ S 8
6 16.7000000 0.4486410 6 16.7000000 0.4486410
7 6.3560000 0.2647610 7 6.3560000 0.2647610
8 1.3160000 0.0153330 8 1.3160000 0.0153330
S 8 9 0.3897000 -0.0023320
S 9
1 14710.0000000 -0.0001650 1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080 2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950 3 502.8000000 -0.0064950
@ -221,31 +250,33 @@ S 8
6 16.7000000 -0.1707760 6 16.7000000 -0.1707760
7 6.3560000 -0.1123270 7 6.3560000 -0.1123270
8 1.3160000 0.5628140 8 1.3160000 0.5628140
9 0.3897000 0.5687780
S 1 S 1
1 0.3897000 1.0000000 1 0.3897000 1.0000000
S 1 S 1
1 0.0986300 1.0000000 1 0.0986300 1.0000000
S 1 S 1
1 0.0250000 1.0000000 1 0.0250 1.000000
P 3 P 4
1 22.6700000 0.0448780 1 22.6700000 0.0448780
2 4.9770000 0.2357180 2 4.9770000 0.2357180
3 1.3470000 0.5085210 3 1.3470000 0.5085210
4 0.3471000 0.4581200
P 1 P 1
1 0.3471000 1.0000000 1 0.3471000 1.0000000
P 1 P 1
1 0.0850200 1.0000000 1 0.0850200 1.0000000
P 1 P 1
1 0.0208000 1.0000000 1 0.0208 1.000000
D 1 D 1
1 1.6400000 1.0000000 1 1.6400000 1.0000000
D 1 D 1
1 0.4640000 1.0000000 1 0.4640000 1.0000000
D 1 D 1
1 0.1310000 1.0000000 1 0.1310 1.000000
NEON NEON
S 8 S 9
1 17880.0000000 0.0007380 1 17880.0000000 0.0007380
2 2683.0000000 0.0056770 2 2683.0000000 0.0056770
3 611.5000000 0.0288830 3 611.5000000 0.0288830
@ -254,7 +285,8 @@ S 8
6 20.4200000 0.4483240 6 20.4200000 0.4483240
7 7.8100000 0.2580260 7 7.8100000 0.2580260
8 1.6530000 0.0150630 8 1.6530000 0.0150630
S 8 9 0.4869000 -0.0021000
S 9
1 17880.0000000 -0.0001720 1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570 2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370 3 611.5000000 -0.0067370
@ -263,27 +295,28 @@ S 8
6 20.4200000 -0.1752270 6 20.4200000 -0.1752270
7 7.8100000 -0.1070380 7 7.8100000 -0.1070380
8 1.6530000 0.5670500 8 1.6530000 0.5670500
9 0.4869000 0.5652160
S 1 S 1
1 0.4869000 1.0000000 1 0.4869000 1.0000000
S 1 S 1
1 0.1230000 1.0000000 1 0.1230000 1.0000000
S 1 S 1
1 0.0311000 1.0000000 1 0.0311 1.000000
P 3 P 4
1 28.3900000 0.0460870 1 28.3900000 0.0460870
2 6.2700000 0.2401810 2 6.2700000 0.2401810
3 1.6950000 0.5087440 3 1.6950000 0.5087440
4 0.4317000 0.4556600
P 1 P 1
1 0.4317000 1.0000000 1 0.4317000 1.0000000
P 1 P 1
1 0.1064000 1.0000000 1 0.1064000 1.0000000
P 1 P 1
1 0.0262000 1.0000000 1 0.0262 1.000000
D 1 D 1
1 2.2020000 1.0000000 1 2.2020000 1.0000000
D 1 D 1
1 0.6310000 1.0000000 1 0.6310000 1.0000000
D 1 D 1
1 0.1810000 1.0000000 1 0.1810 1.000000
$END

193
basis/d-aug-cc-pvqz
View File

@ -1,8 +1,25 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: d-aug-cc-pVQZ
! Description: VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 3 S 6
1 82.6400000 0.0020060 1 82.6400000 0.0020060
2 12.4100000 0.0153430 2 12.4100000 0.0153430
3 2.8240000 0.0755790 3 2.8240000 0.0755790
4 0.7977000 0.2568750
5 0.2581000 0.4973680
6 0.0898900 0.2961330
S 1 S 1
1 0.7977000 1.0000000 1 0.7977000 1.0000000
S 1 S 1
@ -12,7 +29,7 @@ S 1
S 1 S 1
1 0.0236300 1.0000000 1 0.0236300 1.0000000
S 1 S 1
1 0.0062100 1.0000000 1 0.00621 1.000000
P 1 P 1
1 2.2920000 1.0000000 1 2.2920000 1.0000000
P 1 P 1
@ -22,7 +39,7 @@ P 1
P 1 P 1
1 0.0848000 1.0000000 1 0.0848000 1.0000000
P 1 P 1
1 0.0246000 1.0000000 1 0.0246 1.000000
D 1 D 1
1 2.0620000 1.0000000 1 2.0620000 1.0000000
D 1 D 1
@ -30,20 +47,23 @@ D 1
D 1 D 1
1 0.1900000 1.0000000 1 0.1900000 1.0000000
D 1 D 1
1 0.0545000 1.0000000 1 0.0545 1.000000
F 1 F 1
1 1.3970000 1.0000000 1 1.3970000 1.0000000
F 1 F 1
1 0.3600000 1.0000000 1 0.3600000 1.0000000
F 1 F 1
1 0.0928000 1.0000000 1 0.0928 1.000000
HELIUM HELIUM
S 4 S 7
1 528.5000000 0.0009400 1 528.5000000 0.0009400
2 79.3100000 0.0072140 2 79.3100000 0.0072140
3 18.0500000 0.0359750 3 18.0500000 0.0359750
4 5.0850000 0.1277820 4 5.0850000 0.1277820
5 1.6090000 0.3084700
6 0.5363000 0.4530520
7 0.1833000 0.2388840
S 1 S 1
1 1.6090000 1.0000000 1 1.6090000 1.0000000
S 1 S 1
@ -53,7 +73,7 @@ S 1
S 1 S 1
1 0.0481900 1.0000000 1 0.0481900 1.0000000
S 1 S 1
1 0.0127000 1.0000000 1 0.0127 1.000000
P 1 P 1
1 5.9940000 1.0000000 1 5.9940000 1.0000000
P 1 P 1
@ -63,7 +83,7 @@ P 1
P 1 P 1
1 0.1626000 1.0000000 1 0.1626000 1.0000000
P 1 P 1
1 0.0472000 1.0000000 1 0.0472 1.000000
D 1 D 1
1 4.2990000 1.0000000 1 4.2990000 1.0000000
D 1 D 1
@ -71,16 +91,16 @@ D 1
D 1 D 1
1 0.3510000 1.0000000 1 0.3510000 1.0000000
D 1 D 1
1 0.1010000 1.0000000 1 0.101 1.000000
F 1 F 1
1 2.6800000 1.0000000 1 2.6800000 1.0000000
F 1 F 1
1 0.6906000 1.0000000 1 0.6906000 1.0000000
F 1 F 1
1 0.1780000 1.0000000 1 0.178 1.000000
BORON BORON
S 9 S 12
1 23870.0000000 0.0000880 1 23870.0000000 0.0000880
2 3575.0000000 0.0006870 2 3575.0000000 0.0006870
3 812.8000000 0.0036000 3 812.8000000 0.0036000
@ -90,7 +110,10 @@ S 9
7 10.3200000 0.3009350 7 10.3200000 0.3009350
8 4.1780000 0.4035260 8 4.1780000 0.4035260
9 1.7270000 0.2253400 9 1.7270000 0.2253400
S 9 10 0.4704000 0.0154070
11 0.1896000 -0.0039550
12 0.0739400 0.0011240
S 12
1 23870.0000000 -0.0000180 1 23870.0000000 -0.0000180
2 3575.0000000 -0.0001390 2 3575.0000000 -0.0001390
3 812.8000000 -0.0007250 3 812.8000000 -0.0007250
@ -100,6 +123,9 @@ S 9
7 10.3200000 -0.0710120 7 10.3200000 -0.0710120
8 4.1780000 -0.1321030 8 4.1780000 -0.1321030
9 1.7270000 -0.1230720 9 1.7270000 -0.1230720
10 0.4704000 0.2618190
11 0.1896000 0.5866620
12 0.0739400 0.2904940
S 1 S 1
1 0.4704000 1.0000000 1 0.4704000 1.0000000
S 1 S 1
@ -109,11 +135,14 @@ S 1
S 1 S 1
1 0.0272100 1.0000000 1 0.0272100 1.0000000
S 1 S 1
1 0.0100000 1.0000000 1 0.0100 1.000000
P 3 P 6
1 22.2600000 0.0050950 1 22.2600000 0.0050950
2 5.0580000 0.0332060 2 5.0580000 0.0332060
3 1.4870000 0.1323140 3 1.4870000 0.1323140
4 0.5071000 0.3318180
5 0.1812000 0.4720630
6 0.0646300 0.2579790
P 1 P 1
1 0.5071000 1.0000000 1 0.5071000 1.0000000
P 1 P 1
@ -123,7 +152,7 @@ P 1
P 1 P 1
1 0.0187800 1.0000000 1 0.0187800 1.0000000
P 1 P 1
1 0.0054600 1.0000000 1 0.00546 1.000000
D 1 D 1
1 1.1100000 1.0000000 1 1.1100000 1.0000000
D 1 D 1
@ -133,7 +162,7 @@ D 1
D 1 D 1
1 0.0466000 1.0000000 1 0.0466000 1.0000000
D 1 D 1
1 0.0150000 1.0000000 1 0.0150 1.000000
F 1 F 1
1 0.8820000 1.0000000 1 0.8820000 1.0000000
F 1 F 1
@ -141,16 +170,16 @@ F 1
F 1 F 1
1 0.1130000 1.0000000 1 0.1130000 1.0000000
F 1 F 1
1 0.0411000 1.0000000 1 0.0411 1.000000
G 1 G 1
1 0.6730000 1.0000000 1 0.6730000 1.0000000
G 1 G 1
1 0.2730000 1.0000000 1 0.2730000 1.0000000
G 1 G 1
1 0.1110000 1.0000000 1 0.111 1.000000
CARBON CARBON
S 9 S 12
1 33980.0000000 0.0000910 1 33980.0000000 0.0000910
2 5089.0000000 0.0007040 2 5089.0000000 0.0007040
3 1157.0000000 0.0036930 3 1157.0000000 0.0036930
@ -160,7 +189,10 @@ S 9
7 14.7500000 0.3056310 7 14.7500000 0.3056310
8 6.0350000 0.3993450 8 6.0350000 0.3993450
9 2.5300000 0.2170510 9 2.5300000 0.2170510
S 9 10 0.7355000 0.0158940
11 0.2905000 -0.0030840
12 0.1111000 0.0009780
S 12
1 33980.0000000 -0.0000190 1 33980.0000000 -0.0000190
2 5089.0000000 -0.0001510 2 5089.0000000 -0.0001510
3 1157.0000000 -0.0007850 3 1157.0000000 -0.0007850
@ -170,6 +202,9 @@ S 9
7 14.7500000 -0.0771730 7 14.7500000 -0.0771730
8 6.0350000 -0.1414930 8 6.0350000 -0.1414930
9 2.5300000 -0.1180190 9 2.5300000 -0.1180190
10 0.7355000 0.2738060
11 0.2905000 0.5865100
12 0.1111000 0.2854300
S 1 S 1
1 0.7355000 1.0000000 1 0.7355000 1.0000000
S 1 S 1
@ -179,11 +214,14 @@ S 1
S 1 S 1
1 0.0414500 1.0000000 1 0.0414500 1.0000000
S 1 S 1
1 0.0155000 1.0000000 1 0.0155 1.000000
P 3 P 6
1 34.5100000 0.0053780 1 34.5100000 0.0053780
2 7.9150000 0.0361320 2 7.9150000 0.0361320
3 2.3680000 0.1424930 3 2.3680000 0.1424930
4 0.8132000 0.3421500
5 0.2890000 0.4638640
6 0.1007000 0.2500280
P 1 P 1
1 0.8132000 1.0000000 1 0.8132000 1.0000000
P 1 P 1
@ -193,7 +231,7 @@ P 1
P 1 P 1
1 0.0321800 1.0000000 1 0.0321800 1.0000000
P 1 P 1
1 0.0103000 1.0000000 1 0.0103 1.000000
D 1 D 1
1 1.8480000 1.0000000 1 1.8480000 1.0000000
D 1 D 1
@ -203,7 +241,7 @@ D 1
D 1 D 1
1 0.0766000 1.0000000 1 0.0766000 1.0000000
D 1 D 1
1 0.0257000 1.0000000 1 0.0257 1.000000
F 1 F 1
1 1.4190000 1.0000000 1 1.4190000 1.0000000
F 1 F 1
@ -211,16 +249,16 @@ F 1
F 1 F 1
1 0.1870000 1.0000000 1 0.1870000 1.0000000
F 1 F 1
1 0.0721000 1.0000000 1 0.0721 1.000000
G 1 G 1
1 1.0110000 1.0000000 1 1.0110000 1.0000000
G 1 G 1
1 0.4240000 1.0000000 1 0.4240000 1.0000000
G 1 G 1
1 0.1780000 1.0000000 1 0.178 1.000000
NITROGEN NITROGEN
S 9 S 12
1 45840.0000000 0.0000920 1 45840.0000000 0.0000920
2 6868.0000000 0.0007170 2 6868.0000000 0.0007170
3 1563.0000000 0.0037490 3 1563.0000000 0.0037490
@ -230,7 +268,10 @@ S 9
7 20.3400000 0.3046630 7 20.3400000 0.3046630
8 8.3810000 0.3976840 8 8.3810000 0.3976840
9 3.5290000 0.2176410 9 3.5290000 0.2176410
S 9 10 1.0540000 0.0169630
11 0.4118000 -0.0027450
12 0.1552000 0.0009530
S 12
1 45840.0000000 -0.0000200 1 45840.0000000 -0.0000200
2 6868.0000000 -0.0001590 2 6868.0000000 -0.0001590
3 1563.0000000 -0.0008240 3 1563.0000000 -0.0008240
@ -240,6 +281,9 @@ S 9
7 20.3400000 -0.0800770 7 20.3400000 -0.0800770
8 8.3810000 -0.1467220 8 8.3810000 -0.1467220
9 3.5290000 -0.1163600 9 3.5290000 -0.1163600
10 1.0540000 0.2799190
11 0.4118000 0.5854810
12 0.1552000 0.2840280
S 1 S 1
1 1.0540000 1.0000000 1 1.0540000 1.0000000
S 1 S 1
@ -249,11 +293,14 @@ S 1
S 1 S 1
1 0.0546400 1.0000000 1 0.0546400 1.0000000
S 1 S 1
1 0.0192000 1.0000000 1 0.0192 1.000000
P 3 P 6
1 49.3300000 0.0055330 1 49.3300000 0.0055330
2 11.3700000 0.0379620 2 11.3700000 0.0379620
3 3.4350000 0.1490280 3 3.4350000 0.1490280
4 1.1820000 0.3489220
5 0.4173000 0.4589720
6 0.1428000 0.2449230
P 1 P 1
1 1.1820000 1.0000000 1 1.1820000 1.0000000
P 1 P 1
@ -263,7 +310,7 @@ P 1
P 1 P 1
1 0.0440200 1.0000000 1 0.0440200 1.0000000
P 1 P 1
1 0.0136000 1.0000000 1 0.0136 1.000000
D 1 D 1
1 2.8370000 1.0000000 1 2.8370000 1.0000000
D 1 D 1
@ -273,7 +320,7 @@ D 1
D 1 D 1
1 0.1110000 1.0000000 1 0.1110000 1.0000000
D 1 D 1
1 0.0368000 1.0000000 1 0.0368 1.000000
F 1 F 1
1 2.0270000 1.0000000 1 2.0270000 1.0000000
F 1 F 1
@ -281,16 +328,16 @@ F 1
F 1 F 1
1 0.2450000 1.0000000 1 0.2450000 1.0000000
F 1 F 1
1 0.0876000 1.0000000 1 0.0876 1.000000
G 1 G 1
1 1.4270000 1.0000000 1 1.4270000 1.0000000
G 1 G 1
1 0.5590000 1.0000000 1 0.5590000 1.0000000
G 1 G 1
1 0.2190000 1.0000000 1 0.219 1.000000
OXYGEN OXYGEN
S 9 S 12
1 61420.0000000 0.0000900 1 61420.0000000 0.0000900
2 9199.0000000 0.0006980 2 9199.0000000 0.0006980
3 2091.0000000 0.0036640 3 2091.0000000 0.0036640
@ -300,7 +347,10 @@ S 9
7 26.9700000 0.3052580 7 26.9700000 0.3052580
8 11.1000000 0.3985080 8 11.1000000 0.3985080
9 4.6820000 0.2169800 9 4.6820000 0.2169800
S 9 10 1.4280000 0.0175940
11 0.5547000 -0.0025020
12 0.2067000 0.0009540
S 12
1 61420.0000000 -0.0000200 1 61420.0000000 -0.0000200
2 9199.0000000 -0.0001590 2 9199.0000000 -0.0001590
3 2091.0000000 -0.0008290 3 2091.0000000 -0.0008290
@ -310,6 +360,9 @@ S 9
7 26.9700000 -0.0829920 7 26.9700000 -0.0829920
8 11.1000000 -0.1520900 8 11.1000000 -0.1520900
9 4.6820000 -0.1153310 9 4.6820000 -0.1153310
10 1.4280000 0.2889790
11 0.5547000 0.5861280
12 0.2067000 0.2776240
S 1 S 1
1 1.4280000 1.0000000 1 1.4280000 1.0000000
S 1 S 1
@ -319,11 +372,14 @@ S 1
S 1 S 1
1 0.0695900 1.0000000 1 0.0695900 1.0000000
S 1 S 1
1 0.0234000 1.0000000 1 0.0234 1.000000
P 3 P 6
1 63.4200000 0.0060440 1 63.4200000 0.0060440
2 14.6600000 0.0417990 2 14.6600000 0.0417990
3 4.4590000 0.1611430 3 4.4590000 0.1611430
4 1.5310000 0.3567310
5 0.5302000 0.4483090
6 0.1750000 0.2449400
P 1 P 1
1 1.5310000 1.0000000 1 1.5310000 1.0000000
P 1 P 1
@ -333,7 +389,7 @@ P 1
P 1 P 1
1 0.0534800 1.0000000 1 0.0534800 1.0000000
P 1 P 1
1 0.0163000 1.0000000 1 0.0163 1.000000
D 1 D 1
1 3.7750000 1.0000000 1 3.7750000 1.0000000
D 1 D 1
@ -343,7 +399,7 @@ D 1
D 1 D 1
1 0.1540000 1.0000000 1 0.1540000 1.0000000
D 1 D 1
1 0.0534000 1.0000000 1 0.0534 1.000000
F 1 F 1
1 2.6660000 1.0000000 1 2.6660000 1.0000000
F 1 F 1
@ -351,16 +407,16 @@ F 1
F 1 F 1
1 0.3240000 1.0000000 1 0.3240000 1.0000000
F 1 F 1
1 0.1220000 1.0000000 1 0.122 1.000000
G 1 G 1
1 1.8460000 1.0000000 1 1.8460000 1.0000000
G 1 G 1
1 0.7140000 1.0000000 1 0.7140000 1.0000000
G 1 G 1
1 0.2760000 1.0000000 1 0.276 1.000000
FLUORINE FLUORINE
S 9 S 12
1 74530.0000000 0.0000950 1 74530.0000000 0.0000950
2 11170.0000000 0.0007380 2 11170.0000000 0.0007380
3 2543.0000000 0.0038580 3 2543.0000000 0.0038580
@ -370,7 +426,10 @@ S 9
7 33.5500000 0.3082520 7 33.5500000 0.3082520
8 13.9300000 0.3948530 8 13.9300000 0.3948530
9 5.9150000 0.2110310 9 5.9150000 0.2110310
S 9 10 1.8430000 0.0171510
11 0.7124000 -0.0020150
12 0.2637000 0.0008690
S 12
1 74530.0000000 -0.0000220 1 74530.0000000 -0.0000220
2 11170.0000000 -0.0001720 2 11170.0000000 -0.0001720
3 2543.0000000 -0.0008910 3 2543.0000000 -0.0008910
@ -380,6 +439,9 @@ S 9
7 33.5500000 -0.0862390 7 33.5500000 -0.0862390
8 13.9300000 -0.1558650 8 13.9300000 -0.1558650
9 5.9150000 -0.1109140 9 5.9150000 -0.1109140
10 1.8430000 0.2987610
11 0.7124000 0.5850130
12 0.2637000 0.2711590
S 1 S 1
1 1.8430000 1.0000000 1 1.8430000 1.0000000
S 1 S 1
@ -389,11 +451,14 @@ S 1
S 1 S 1
1 0.0859400 1.0000000 1 0.0859400 1.0000000
S 1 S 1
1 0.0280000 1.0000000 1 0.0280 1.000000
P 3 P 6
1 80.3900000 0.0063470 1 80.3900000 0.0063470
2 18.6300000 0.0442040 2 18.6300000 0.0442040
3 5.6940000 0.1685140 3 5.6940000 0.1685140
4 1.9530000 0.3615630
5 0.6702000 0.4421780
6 0.2166000 0.2434350
P 1 P 1
1 1.9530000 1.0000000 1 1.9530000 1.0000000
P 1 P 1
@ -403,7 +468,7 @@ P 1
P 1 P 1
1 0.0656800 1.0000000 1 0.0656800 1.0000000
P 1 P 1
1 0.0199000 1.0000000 1 0.0199 1.000000
D 1 D 1
1 5.0140000 1.0000000 1 5.0140000 1.0000000
D 1 D 1
@ -413,7 +478,7 @@ D 1
D 1 D 1
1 0.2070000 1.0000000 1 0.2070000 1.0000000
D 1 D 1
1 0.0731000 1.0000000 1 0.0731 1.000000
F 1 F 1
1 3.5620000 1.0000000 1 3.5620000 1.0000000
F 1 F 1
@ -421,16 +486,16 @@ F 1
F 1 F 1
1 0.4600000 1.0000000 1 0.4600000 1.0000000
F 1 F 1
1 0.1840000 1.0000000 1 0.184 1.000000
G 1 G 1
1 2.3760000 1.0000000 1 2.3760000 1.0000000
G 1 G 1
1 0.9240000 1.0000000 1 0.9240000 1.0000000
G 1 G 1
1 0.3590000 1.0000000 1 0.359 1.000000
NEON NEON
S 9 S 12
1 99920.0000000 0.0000860 1 99920.0000000 0.0000860
2 14960.0000000 0.0006690 2 14960.0000000 0.0006690
3 3399.0000000 0.0035180 3 3399.0000000 0.0035180
@ -440,7 +505,10 @@ S 9
7 43.3200000 0.3045620 7 43.3200000 0.3045620
8 17.8000000 0.4001050 8 17.8000000 0.4001050
9 7.5030000 0.2186440 9 7.5030000 0.2186440
S 9 10 2.3370000 0.0186640
11 0.9001000 -0.0021670
12 0.3301000 0.0009510
S 12
1 99920.0000000 -0.0000200 1 99920.0000000 -0.0000200
2 14960.0000000 -0.0001580 2 14960.0000000 -0.0001580
3 3399.0000000 -0.0008240 3 3399.0000000 -0.0008240
@ -450,6 +518,9 @@ S 9
7 43.3200000 -0.0861130 7 43.3200000 -0.0861130
8 17.8000000 -0.1583810 8 17.8000000 -0.1583810
9 7.5030000 -0.1142880 9 7.5030000 -0.1142880
10 2.3370000 0.2981910
11 0.9001000 0.5857840
12 0.3301000 0.2724670
S 1 S 1
1 2.3370000 1.0000000 1 2.3370000 1.0000000
S 1 S 1
@ -459,11 +530,14 @@ S 1
S 1 S 1
1 0.1054000 1.0000000 1 0.1054000 1.0000000
S 1 S 1
1 0.0337000 1.0000000 1 0.0337 1.000000
P 3 P 6
1 99.6800000 0.0065660 1 99.6800000 0.0065660
2 23.1500000 0.0459790 2 23.1500000 0.0459790
3 7.1080000 0.1734190 3 7.1080000 0.1734190
4 2.4410000 0.3645710
5 0.8339000 0.4381850
6 0.2662000 0.2416800
P 1 P 1
1 2.4410000 1.0000000 1 2.4410000 1.0000000
P 1 P 1
@ -473,7 +547,7 @@ P 1
P 1 P 1
1 0.0817800 1.0000000 1 0.0817800 1.0000000
P 1 P 1
1 0.0251000 1.0000000 1 0.0251 1.000000
D 1 D 1
1 6.4710000 1.0000000 1 6.4710000 1.0000000
D 1 D 1
@ -483,7 +557,7 @@ D 1
D 1 D 1
1 0.2730000 1.0000000 1 0.2730000 1.0000000
D 1 D 1
1 0.0998000 1.0000000 1 0.0998 1.000000
F 1 F 1
1 4.6570000 1.0000000 1 4.6570000 1.0000000
F 1 F 1
@ -491,12 +565,11 @@ F 1
F 1 F 1
1 0.6890000 1.0000000 1 0.6890000 1.0000000
F 1 F 1
1 0.3110000 1.0000000 1 0.311 1.000000
G 1 G 1
1 2.9830000 1.0000000 1 2.9830000 1.0000000
G 1 G 1
1 1.2240000 1.0000000 1 1.2240000 1.0000000
G 1 G 1
1 0.5020000 1.0000000 1 0.502 1.000000
$END

181
basis/d-aug-cc-pvtz
View File

@ -1,8 +1,24 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: d-aug-cc-pVTZ
! Description: VTZ2PD Valence Triple Zeta + Polarization + Diffuse
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 3 S 5
1 33.8700000 0.0060680 1 33.8700000 0.0060680
2 5.0950000 0.0453080 2 5.0950000 0.0453080
3 1.1590000 0.2028220 3 1.1590000 0.2028220
4 0.3258000 0.5039030
5 0.1027000 0.3834210
S 1 S 1
1 0.3258000 1.0000000 1 0.3258000 1.0000000
S 1 S 1
@ -10,7 +26,7 @@ S 1
S 1 S 1
1 0.0252600 1.0000000 1 0.0252600 1.0000000
S 1 S 1
1 0.0062100 1.0000000 1 0.00621 1.000000
P 1 P 1
1 1.4070000 1.0000000 1 1.4070000 1.0000000
P 1 P 1
@ -18,20 +34,22 @@ P 1
P 1 P 1
1 0.1020000 1.0000000 1 0.1020000 1.0000000
P 1 P 1
1 0.0268000 1.0000000 1 0.0268 1.000000
D 1 D 1
1 1.0570000 1.0000000 1 1.0570000 1.0000000
D 1 D 1
1 0.2470000 1.0000000 1 0.2470000 1.0000000
D 1 D 1
1 0.0577000 1.0000000 1 0.0577 1.000000
HELIUM HELIUM
S 4 S 6
1 234.0000000 0.0025870 1 234.0000000 0.0025870
2 35.1600000 0.0195330 2 35.1600000 0.0195330
3 7.9890000 0.0909980 3 7.9890000 0.0909980
4 2.2120000 0.2720500 4 2.2120000 0.2720500
5 0.6669000 0.4780650
6 0.2089000 0.3077370
S 1 S 1
1 0.6669000 1.0000000 1 0.6669000 1.0000000
S 1 S 1
@ -39,7 +57,7 @@ S 1
S 1 S 1
1 0.0513800 1.0000000 1 0.0513800 1.0000000
S 1 S 1
1 0.0126000 1.0000000 1 0.0126 1.000000
P 1 P 1
1 3.0440000 1.0000000 1 3.0440000 1.0000000
P 1 P 1
@ -47,16 +65,16 @@ P 1
P 1 P 1
1 0.1993000 1.0000000 1 0.1993000 1.0000000
P 1 P 1
1 0.0524000 1.0000000 1 0.0524 1.000000
D 1 D 1
1 1.9650000 1.0000000 1 1.9650000 1.0000000
D 1 D 1
1 0.4592000 1.0000000 1 0.4592000 1.0000000
D 1 D 1
1 0.1070000 1.0000000 1 0.1070 1.000000
BORON BORON
S 8 S 10
1 5473.0000000 0.0005550 1 5473.0000000 0.0005550
2 820.9000000 0.0042910 2 820.9000000 0.0042910
3 186.8000000 0.0219490 3 186.8000000 0.0219490
@ -64,8 +82,10 @@ S 8
5 17.0800000 0.2385570 5 17.0800000 0.2385570
6 5.9990000 0.4350720 6 5.9990000 0.4350720
7 2.2080000 0.3419550 7 2.2080000 0.3419550
8 0.2415000 -0.0095450 8 0.5879000 0.0368560
S 8 9 0.2415000 -0.0095450
10 0.0861000 0.0023680
S 10
1 5473.0000000 -0.0001120 1 5473.0000000 -0.0001120
2 820.9000000 -0.0008680 2 820.9000000 -0.0008680
3 186.8000000 -0.0044840 3 186.8000000 -0.0044840
@ -73,7 +93,9 @@ S 8
5 17.0800000 -0.0536390 5 17.0800000 -0.0536390
6 5.9990000 -0.1190050 6 5.9990000 -0.1190050
7 2.2080000 -0.1658240 7 2.2080000 -0.1658240
8 0.2415000 0.5959810 8 0.5879000 0.1201070
9 0.2415000 0.5959810
10 0.0861000 0.4110210
S 1 S 1
1 0.5879000 1.0000000 1 0.5879000 1.0000000
S 1 S 1
@ -81,11 +103,13 @@ S 1
S 1 S 1
1 0.0291400 1.0000000 1 0.0291400 1.0000000
S 1 S 1
1 0.0098600 1.0000000 1 0.00986 1.000000
P 3 P 5
1 12.0500000 0.0131180 1 12.0500000 0.0131180
2 2.6130000 0.0798960 2 2.6130000 0.0798960
3 0.7475000 0.2772750 3 0.7475000 0.2772750
4 0.2385000 0.5042700
5 0.0769800 0.3536800
P 1 P 1
1 0.2385000 1.0000000 1 0.2385000 1.0000000
P 1 P 1
@ -93,7 +117,7 @@ P 1
P 1 P 1
1 0.0209600 1.0000000 1 0.0209600 1.0000000
P 1 P 1
1 0.0057100 1.0000000 1 0.00571 1.000000
D 1 D 1
1 0.6610000 1.0000000 1 0.6610000 1.0000000
D 1 D 1
@ -101,16 +125,16 @@ D 1
D 1 D 1
1 0.0604000 1.0000000 1 0.0604000 1.0000000
D 1 D 1
1 0.0183000 1.0000000 1 0.0183 1.000000
F 1 F 1
1 0.4900000 1.0000000 1 0.4900000 1.0000000
F 1 F 1
1 0.1630000 1.0000000 1 0.1630000 1.0000000
F 1 F 1
1 0.0542000 1.0000000 1 0.0542 1.000000
CARBON CARBON
S 8 S 10
1 8236.0000000 0.0005310 1 8236.0000000 0.0005310
2 1235.0000000 0.0041080 2 1235.0000000 0.0041080
3 280.8000000 0.0210870 3 280.8000000 0.0210870
@ -118,8 +142,10 @@ S 8
5 25.5900000 0.2348170 5 25.5900000 0.2348170
6 8.9970000 0.4344010 6 8.9970000 0.4344010
7 3.3190000 0.3461290 7 3.3190000 0.3461290
8 0.3643000 -0.0089830 8 0.9059000 0.0393780
S 8 9 0.3643000 -0.0089830
10 0.1285000 0.0023850
S 10
1 8236.0000000 -0.0001130 1 8236.0000000 -0.0001130
2 1235.0000000 -0.0008780 2 1235.0000000 -0.0008780
3 280.8000000 -0.0045400 3 280.8000000 -0.0045400
@ -127,7 +153,9 @@ S 8
5 25.5900000 -0.0557600 5 25.5900000 -0.0557600
6 8.9970000 -0.1268950 6 8.9970000 -0.1268950
7 3.3190000 -0.1703520 7 3.3190000 -0.1703520
8 0.3643000 0.5986840 8 0.9059000 0.1403820
9 0.3643000 0.5986840
10 0.1285000 0.3953890
S 1 S 1
1 0.9059000 1.0000000 1 0.9059000 1.0000000
S 1 S 1
@ -135,11 +163,13 @@ S 1
S 1 S 1
1 0.0440200 1.0000000 1 0.0440200 1.0000000
S 1 S 1
1 0.0151000 1.0000000 1 0.0151 1.000000
P 3 P 5
1 18.7100000 0.0140310 1 18.7100000 0.0140310
2 4.1330000 0.0868660 2 4.1330000 0.0868660
3 1.2000000 0.2902160 3 1.2000000 0.2902160
4 0.3827000 0.5010080
5 0.1209000 0.3434060
P 1 P 1
1 0.3827000 1.0000000 1 0.3827000 1.0000000
P 1 P 1
@ -147,7 +177,7 @@ P 1
P 1 P 1
1 0.0356900 1.0000000 1 0.0356900 1.0000000
P 1 P 1
1 0.0105000 1.0000000 1 0.0105 1.000000
D 1 D 1
1 1.0970000 1.0000000 1 1.0970000 1.0000000
D 1 D 1
@ -155,16 +185,16 @@ D 1
D 1 D 1
1 0.1000000 1.0000000 1 0.1000000 1.0000000
D 1 D 1
1 0.0314000 1.0000000 1 0.0314 1.000000
F 1 F 1
1 0.7610000 1.0000000 1 0.7610000 1.0000000
F 1 F 1
1 0.2680000 1.0000000 1 0.2680000 1.0000000
F 1 F 1
1 0.0944000 1.0000000 1 0.0944 1.000000
NITROGEN NITROGEN
S 8 S 10
1 11420.0000000 0.0005230 1 11420.0000000 0.0005230
2 1712.0000000 0.0040450 2 1712.0000000 0.0040450
3 389.3000000 0.0207750 3 389.3000000 0.0207750
@ -172,8 +202,10 @@ S 8
5 35.5700000 0.2330740 5 35.5700000 0.2330740
6 12.5400000 0.4335010 6 12.5400000 0.4335010
7 4.6440000 0.3474720 7 4.6440000 0.3474720
8 0.5118000 -0.0085080 8 1.2930000 0.0412620
S 8 9 0.5118000 -0.0085080
10 0.1787000 0.0023840
S 10
1 11420.0000000 -0.0001150 1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950 2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240 3 389.3000000 -0.0046240
@ -181,7 +213,9 @@ S 8
5 35.5700000 -0.0573390 5 35.5700000 -0.0573390
6 12.5400000 -0.1320760 6 12.5400000 -0.1320760
7 4.6440000 -0.1725100 7 4.6440000 -0.1725100
8 0.5118000 0.5999440 8 1.2930000 0.1518140
9 0.5118000 0.5999440
10 0.1787000 0.3874620
S 1 S 1
1 1.2930000 1.0000000 1 1.2930000 1.0000000
S 1 S 1
@ -189,11 +223,13 @@ S 1
S 1 S 1
1 0.0576000 1.0000000 1 0.0576000 1.0000000
S 1 S 1
1 0.0186000 1.0000000 1 0.0186 1.000000
P 3 P 5
1 26.6300000 0.0146700 1 26.6300000 0.0146700
2 5.9480000 0.0917640 2 5.9480000 0.0917640
3 1.7420000 0.2986830 3 1.7420000 0.2986830
4 0.5550000 0.4984870
5 0.1725000 0.3370230
P 1 P 1
1 0.5550000 1.0000000 1 0.5550000 1.0000000
P 1 P 1
@ -201,7 +237,7 @@ P 1
P 1 P 1
1 0.0491000 1.0000000 1 0.0491000 1.0000000
P 1 P 1
1 0.0140000 1.0000000 1 0.0140 1.000000
D 1 D 1
1 1.6540000 1.0000000 1 1.6540000 1.0000000
D 1 D 1
@ -209,16 +245,16 @@ D 1
D 1 D 1
1 0.1510000 1.0000000 1 0.1510000 1.0000000
D 1 D 1
1 0.0486000 1.0000000 1 0.0486 1.000000
F 1 F 1
1 1.0930000 1.0000000 1 1.0930000 1.0000000
F 1 F 1
1 0.3640000 1.0000000 1 0.3640000 1.0000000
F 1 F 1
1 0.1210000 1.0000000 1 0.1210 1.000000
OXYGEN OXYGEN
S 8 S 10
1 15330.0000000 0.0005080 1 15330.0000000 0.0005080
2 2299.0000000 0.0039290 2 2299.0000000 0.0039290
3 522.4000000 0.0202430 3 522.4000000 0.0202430
@ -226,8 +262,10 @@ S 8
5 47.5500000 0.2306870 5 47.5500000 0.2306870
6 16.7600000 0.4331180 6 16.7600000 0.4331180
7 6.2070000 0.3502600 7 6.2070000 0.3502600
8 0.6882000 -0.0081540 8 1.7520000 0.0427280
S 8 9 0.6882000 -0.0081540
10 0.2384000 0.0023810
S 10
1 15330.0000000 -0.0001150 1 15330.0000000 -0.0001150
2 2299.0000000 -0.0008950 2 2299.0000000 -0.0008950
3 522.4000000 -0.0046360 3 522.4000000 -0.0046360
@ -235,7 +273,9 @@ S 8
5 47.5500000 -0.0584630 5 47.5500000 -0.0584630
6 16.7600000 -0.1364630 6 16.7600000 -0.1364630
7 6.2070000 -0.1757400 7 6.2070000 -0.1757400
8 0.6882000 0.6034180 8 1.7520000 0.1609340
9 0.6882000 0.6034180
10 0.2384000 0.3787650
S 1 S 1
1 1.7520000 1.0000000 1 1.7520000 1.0000000
S 1 S 1
@ -243,11 +283,13 @@ S 1
S 1 S 1
1 0.0737600 1.0000000 1 0.0737600 1.0000000
S 1 S 1
1 0.0228000 1.0000000 1 0.0228 1.000000
P 3 P 5
1 34.4600000 0.0159280 1 34.4600000 0.0159280
2 7.7490000 0.0997400 2 7.7490000 0.0997400
3 2.2800000 0.3104920 3 2.2800000 0.3104920
4 0.7156000 0.4910260
5 0.2140000 0.3363370
P 1 P 1
1 0.7156000 1.0000000 1 0.7156000 1.0000000
P 1 P 1
@ -255,7 +297,7 @@ P 1
P 1 P 1
1 0.0597400 1.0000000 1 0.0597400 1.0000000
P 1 P 1
1 0.0167000 1.0000000 1 0.0167 1.000000
D 1 D 1
1 2.3140000 1.0000000 1 2.3140000 1.0000000
D 1 D 1
@ -263,16 +305,16 @@ D 1
D 1 D 1
1 0.2140000 1.0000000 1 0.2140000 1.0000000
D 1 D 1
1 0.0710000 1.0000000 1 0.0710 1.000000
F 1 F 1
1 1.4280000 1.0000000 1 1.4280000 1.0000000
F 1 F 1
1 0.5000000 1.0000000 1 0.5000000 1.0000000
F 1 F 1
1 0.1750000 1.0000000 1 0.1750 1.000000
FLUORINE FLUORINE
S 8 S 10
1 19500.0000000 0.0005070 1 19500.0000000 0.0005070
2 2923.0000000 0.0039230 2 2923.0000000 0.0039230
3 664.5000000 0.0202000 3 664.5000000 0.0202000
@ -280,8 +322,10 @@ S 8
5 60.6200000 0.2304390 5 60.6200000 0.2304390
6 21.4200000 0.4328720 6 21.4200000 0.4328720
7 7.9500000 0.3499640 7 7.9500000 0.3499640
8 0.8815000 -0.0078920 8 2.2570000 0.0432330
S 8 9 0.8815000 -0.0078920
10 0.3041000 0.0023840
S 10
1 19500.0000000 -0.0001170 1 19500.0000000 -0.0001170
2 2923.0000000 -0.0009120 2 2923.0000000 -0.0009120
3 664.5000000 -0.0047170 3 664.5000000 -0.0047170
@ -289,7 +333,9 @@ S 8
5 60.6200000 -0.0596550 5 60.6200000 -0.0596550
6 21.4200000 -0.1400100 6 21.4200000 -0.1400100
7 7.9500000 -0.1767820 7 7.9500000 -0.1767820
8 0.8815000 0.6050430 8 2.2570000 0.1716250
9 0.8815000 0.6050430
10 0.3041000 0.3695120
S 1 S 1
1 2.2570000 1.0000000 1 2.2570000 1.0000000
S 1 S 1
@ -297,11 +343,13 @@ S 1
S 1 S 1
1 0.0915800 1.0000000 1 0.0915800 1.0000000
S 1 S 1
1 0.0276000 1.0000000 1 0.0276 1.000000
P 3 P 5
1 43.8800000 0.0166650 1 43.8800000 0.0166650
2 9.9260000 0.1044720 2 9.9260000 0.1044720
3 2.9300000 0.3172600 3 2.9300000 0.3172600
4 0.9132000 0.4873430
5 0.2672000 0.3346040
P 1 P 1
1 0.9132000 1.0000000 1 0.9132000 1.0000000
P 1 P 1
@ -309,7 +357,7 @@ P 1
P 1 P 1
1 0.0736100 1.0000000 1 0.0736100 1.0000000
P 1 P 1
1 0.0203000 1.0000000 1 0.0203 1.000000
D 1 D 1
1 3.1070000 1.0000000 1 3.1070000 1.0000000
D 1 D 1
@ -317,16 +365,16 @@ D 1
D 1 D 1
1 0.2920000 1.0000000 1 0.2920000 1.0000000
D 1 D 1
1 0.0997000 1.0000000 1 0.0997 1.000000
F 1 F 1
1 1.9170000 1.0000000 1 1.9170000 1.0000000
F 1 F 1
1 0.7240000 1.0000000 1 0.7240000 1.0000000
F 1 F 1
1 0.2730000 1.0000000 1 0.2730 1.000000
NEON NEON
S 8 S 10
1 24350.0000000 0.0005020 1 24350.0000000 0.0005020
2 3650.0000000 0.0038810 2 3650.0000000 0.0038810
3 829.6000000 0.0199970 3 829.6000000 0.0199970
@ -334,8 +382,10 @@ S 8
5 75.6100000 0.2296760 5 75.6100000 0.2296760
6 26.7300000 0.4327220 6 26.7300000 0.4327220
7 9.9270000 0.3506420 7 9.9270000 0.3506420
8 1.1020000 -0.0076450 8 2.8360000 0.0439110
S 8 9 1.1020000 -0.0076450
10 0.3782000 0.0023750
S 10
1 24350.0000000 -0.0001180 1 24350.0000000 -0.0001180
2 3650.0000000 -0.0009150 2 3650.0000000 -0.0009150
3 829.6000000 -0.0047370 3 829.6000000 -0.0047370
@ -343,7 +393,9 @@ S 8
5 75.6100000 -0.0603690 5 75.6100000 -0.0603690
6 26.7300000 -0.1425080 6 26.7300000 -0.1425080
7 9.9270000 -0.1777100 7 9.9270000 -0.1777100
8 1.1020000 0.6058360 8 2.8360000 0.1773520
9 1.1020000 0.6058360
10 0.3782000 0.3651090
S 1 S 1
1 2.8360000 1.0000000 1 2.8360000 1.0000000
S 1 S 1
@ -351,11 +403,13 @@ S 1
S 1 S 1
1 0.1133000 1.0000000 1 0.1133000 1.0000000
S 1 S 1
1 0.0339000 1.0000000 1 0.0339 1.000000
P 3 P 5
1 54.7000000 0.0171510 1 54.7000000 0.0171510
2 12.4300000 0.1076560 2 12.4300000 0.1076560
3 3.6790000 0.3216810 3 3.6790000 0.3216810
4 1.1430000 0.4852320
5 0.3300000 0.3325840
P 1 P 1
1 1.1430000 1.0000000 1 1.1430000 1.0000000
P 1 P 1
@ -363,7 +417,7 @@ P 1
P 1 P 1
1 0.0917500 1.0000000 1 0.0917500 1.0000000
P 1 P 1
1 0.0255000 1.0000000 1 0.0255 1.000000
D 1 D 1
1 4.0140000 1.0000000 1 4.0140000 1.0000000
D 1 D 1
@ -371,12 +425,11 @@ D 1
D 1 D 1
1 0.3860000 1.0000000 1 0.3860000 1.0000000
D 1 D 1
1 0.1360000 1.0000000 1 0.1360 1.000000
F 1 F 1
1 2.5440000 1.0000000 1 2.5440000 1.0000000
F 1 F 1
1 1.0840000 1.0000000 1 1.0840000 1.0000000
F 1 F 1
1 0.4620000 1.0000000 1 0.4620 1.000000
$END

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basis/install.py Executable file
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#!/usr/bin/env python3
"""Installs the default basis set files from the BSE command-line tool."""
conversion = {
"3-21g" : "3-21G",
"4-31g" : "4-31G",
"6-311g" : "6-311G",
"6-311++g_2d_2p" : "6-311++G(2d,2p)",
"6-311g_2df_2pd" : "6-311G(2df,2pd)",
"6-311++g_3df_3pd" : "6-311++G(3df,3pd)",
"6-311+g_star" : "6-311+G*",
"6-311G_star" : "6-311G*",
"6-311++g_star_star" : "6-311++G**",
"6-311G_star_star" : "6-311G**",
"6-31g" : "6-31G",
"6-31+g" : "6-31+G",
"6-31++g" : "6-31++G",
"6-31g_3df_3pd" : "6-31G(3df,3pd)",
"6-31++g_star" : "6-31++G*",
"6-31+g_star" : "6-31+G*",
"6-31g_star" : "6-31G*",
"6-31++g_star_star" : "6-31++G**",
"6-31g_star_star" : "6-31G**",
"ano2_ames" : "NASA Ames ANO2",
"ano_ames" : "NASA Ames ANO",
"ano-rcc" : "ANO-RCC",
"apr-cc-pv_q+d_z" : "apr-cc-pV(Q+d)Z",
"aug-cc-pcv5z" : "aug-cc-pCV5Z",
"aug-cc-pcvdz" : "aug-cc-pCVDZ",
"aug-cc-pcvqz" : "aug-cc-pCVQZ",
"aug-cc-pcvtz" : "aug-cc-pCVTZ",
"aug-cc-pv5z" : "aug-cc-pV5Z",
"aug-cc-pv6z" : "aug-cc-pV6Z",
"aug-cc-pvdz" : "aug-cc-pVDZ",
"aug-cc-pvqz" : "aug-cc-pVQZ",
"aug-cc-pvtz" : "aug-cc-pVTZ",
"aug-cc-pwcv5z" : "aug-cc-pwCV5Z",
"aug-cc-pwcvdz" : "aug-cc-pwCVDZ",
"aug-cc-pwcvqz" : "aug-cc-pwCVQZ",
"aug-cc-pwcvtz" : "aug-cc-pwCVTZ",
"cc-pcv5z" : "cc-pCV5Z",
"cc-pcvdz" : "cc-pCVDZ",
"cc-pcvqz" : "cc-pCVQZ",
"cc-pcvtz" : "cc-pCVTZ",
"cc-pv5z" : "cc-pV5Z",
"cc-pv6z" : "cc-pV6Z",
"cc-pv8z" : "cc-pV8Z",
"cc-pv9z" : "cc-pV9Z",
"cc-pvdz" : "cc-pVDZ",
"cc-pvqz" : "cc-pVQZ",
"cc-pvtz" : "cc-pVTZ",
"cc-pwcv5z" : "cc-pwCV5Z",
"cc-pwcvdz" : "cc-pwCVDZ",
"cc-pwcvqz" : "cc-pwCVQZ",
"cc-pwcvtz" : "cc-pwCVTZ",
"d-aug-cc-pv5z" : "d-aug-cc-pV5Z",
"d-aug-cc-pv6z" : "d-aug-cc-pV6Z",
"d-aug-cc-pvdz" : "d-aug-cc-pVDZ",
"d-aug-cc-pvqz" : "d-aug-cc-pVQZ",
"d-aug-cc-pvtz" : "d-aug-cc-pVTZ",
"def2-qzvp" : "def2-QZVP",
"def2-qzvpd" : "def2-QZVPD",
"def2-qzvpp" : "def2-QZVPP",
"def2-qzvppd" : "def2-QZVPPD",
"def2-svp" : "def2-SVP",
"def2-sv_p" : "def2-SV(P)",
"def2-svpd" : "def2-SVPD",
"def2-tzvp" : "def2-TZVP",
"def2-tzvpd" : "def2-TZVPD",
"def2-tzvpp" : "def2-TZVPP",
"def2-tzvppd" : "def2-TZVPPD",
"jul-cc-pv_d+d_z" : "jul-cc-pV(D+d)Z",
"jul-cc-pv_q+d_z" : "jul-cc-pV(Q+d)Z",
"jul-cc-pv_t+d_z" : "jul-cc-pV(T+d)Z",
"jun-cc-pv_d+d_z" : "jun-cc-pV(D+d)Z",
"jun-cc-pv_q+d_z" : "jun-cc-pV(Q+d)Z",
"jun-cc-pv_t+d_z" : "jun-cc-pV(T+d)Z",
"lanl08" : "LANL08",
"lanl08+" : "LANL08+",
"lanl08d" : "LANL08(d)",
"lanl08f" : "LANL08(f)",
"m6-31g" : "m6-31G",
"may-cc-pv_q+d_z" : "may-cc-pV(Q+d)Z",
"may-cc-pv_t+d_z" : "may-cc-pV(T+d)Z",
"midi_bang" : "MIDI!",
"midi_huzinaga" : "MIDI",
"mini" : "MINI",
"pv6z" : "pV6Z",
"pv7z" : "pV7Z",
"pvdz_ahlrichs" : "Ahlrichs pVDZ",
"sto-2g" : "STO-2G",
"sto-3g" : "STO-3G",
"sto-4g" : "STO-4G",
"sto-5g" : "STO-5G",
"sto-6g" : "STO-6G",
"sto-3g_star" : "STO-3G*",
}
import basis_set_exchange as bse
for filename in conversion.keys():
print(filename)
data = bse.get_basis(conversion[filename], fmt='gamess_us',uncontract_general=True,uncontract_spdf=True)
with open(filename,'w') as f:
f.write(data)

41
basis/jul-cc-pv_d+d_z
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@ -1,3 +1,17 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: jul-cc-pV(D+d)Z
! Description: jul-cc-pV(D+d)Z basis of Papajak/Truhlar
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 3 S 3
1 13.0100000 0.0196850 1 13.0100000 0.0196850
@ -500,9 +514,9 @@ P 1
P 1 P 1
1 0.0153000 1.0000000 1 0.0153000 1.0000000
D 1 D 1
1 1.1950000 1.0000000 1 1.195 1.0000000
D 1 D 1
1 0.1900000 1.0000000 1 0.190 1.0000000
D 1 D 1
1 0.0552000 1.0000000 1 0.0552000 1.0000000
@ -568,9 +582,9 @@ P 1
P 1 P 1
1 0.0250000 1.0000000 1 0.0250000 1.0000000
D 1 D 1
1 1.8030000 1.0000000 1 1.803 1.0000000
D 1 D 1
1 0.2750000 1.0000000 1 0.275 1.0000000
D 1 D 1
1 0.0840000 1.0000000 1 0.0840000 1.0000000
@ -636,9 +650,9 @@ P 1
P 1 P 1
1 0.0343000 1.0000000 1 0.0343000 1.0000000
D 1 D 1
1 2.5060000 1.0000000 1 2.506 1.0000000
D 1 D 1
1 0.3740000 1.0000000 1 0.374 1.0000000
D 1 D 1
1 0.1160000 1.0000000 1 0.1160000 1.0000000
@ -704,9 +718,9 @@ P 1
P 1 P 1
1 0.0399000 1.0000000 1 0.0399000 1.0000000
D 1 D 1
1 2.9940000 1.0000000 1 2.994 1.0000000
D 1 D 1
1 0.4810000 1.0000000 1 0.481 1.0000000
D 1 D 1
1 0.1550000 1.0000000 1 0.1550000 1.0000000
@ -772,9 +786,9 @@ P 1
P 1 P 1
1 0.0466000 1.0000000 1 0.0466000 1.0000000
D 1 D 1
1 3.6520000 1.0000000 1 3.652 1.0000000
D 1 D 1
1 0.6030000 1.0000000 1 0.603 1.0000000
D 1 D 1
1 0.1980000 1.0000000 1 0.1980000 1.0000000
@ -840,10 +854,9 @@ P 1
P 1 P 1
1 0.0533000 1.0000000 1 0.0533000 1.0000000
D 1 D 1
1 4.3900000 1.0000000 1 4.390 1.0000000
D 1 D 1
1 0.7390000 1.0000000 1 0.739 1.0000000
D 1 D 1
1 0.2380000 1.0000000 1 0.2380000 1.0000000
$END

97
basis/jul-cc-pv_q+d_z
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@ -1,3 +1,17 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: jul-cc-pV(Q+d)Z
! Description: jul-cc-pV(Q+d)Z basis of Papajak/Truhlar
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 3 S 3
1 82.6400000 0.0020060 1 82.6400000 0.0020060
@ -714,18 +728,18 @@ P 1
P 1 P 1
1 0.0070600 1.0000000 1 0.0070600 1.0000000
D 1 D 1
1 0.1060000 1.0000000 1 0.3570000 1.0000000
D 1 D 1
1 0.1944000 1.0000000 1 0.1944000 1.0000000
D 1 D 1
1 0.3570000 1.0000000 1 0.1060000 1.0000000
D 1 D 1
1 0.0382000 1.0000000 1 0.0382000 1.0000000
F 1
1 0.1810000 1.0000000
F 1 F 1
1 0.3590000 1.0000000 1 0.3590000 1.0000000
F 1 F 1
1 0.1810000 1.0000000
F 1
1 0.0700000 1.0000000 1 0.0700000 1.0000000
G 1 G 1
1 0.3070000 1.0000000 1 0.3070000 1.0000000
@ -810,20 +824,20 @@ P 1
P 1 P 1
1 0.0121000 1.0000000 1 0.0121000 1.0000000
D 1 D 1
1 1.9700000 1.0000000 1 1.970 1.0000000
D 1 D 1
1 0.4370000 1.0000000 1 0.437 1.0000000
D 1 D 1
1 0.1950000 1.0000000 1 0.195 1.0000000
D 1 D 1
1 0.0800000 1.0000000 1 0.080 1.0000000
D 1 D 1
1 0.0274000 1.0000000 1 0.0274000 1.0000000
F 1
1 0.1540000 1.0000000
F 1 F 1
1 0.4010000 1.0000000 1 0.4010000 1.0000000
F 1 F 1
1 0.1540000 1.0000000
F 1
1 0.0582000 1.0000000 1 0.0582000 1.0000000
G 1 G 1
1 0.3570000 1.0000000 1 0.3570000 1.0000000
@ -908,20 +922,20 @@ P 1
P 1 P 1
1 0.0200000 1.0000000 1 0.0200000 1.0000000
D 1 D 1
1 2.6450000 1.0000000 1 2.645 1.0000000
D 1 D 1
1 0.6080000 1.0000000 1 0.608 1.0000000
D 1 D 1
1 0.2720000 1.0000000 1 0.272 1.0000000
D 1 D 1
1 0.1130000 1.0000000 1 0.113 1.0000000
D 1 D 1
1 0.0414000 1.0000000 1 0.0414000 1.0000000
F 1
1 0.2120000 1.0000000
F 1 F 1
1 0.5410000 1.0000000 1 0.5410000 1.0000000
F 1 F 1
1 0.2120000 1.0000000
F 1
1 0.0846000 1.0000000 1 0.0846000 1.0000000
G 1 G 1
1 0.4610000 1.0000000 1 0.4610000 1.0000000
@ -1006,20 +1020,20 @@ P 1
P 1 P 1
1 0.0272000 1.0000000 1 0.0272000 1.0000000
D 1 D 1
1 3.3430000 1.0000000 1 3.343 1.0000000
D 1 D 1
1 0.8070000 1.0000000 1 0.807 1.0000000
D 1 D 1
1 0.3650000 1.0000000 1 0.365 1.0000000
D 1 D 1
1 0.1540000 1.0000000 1 0.154 1.0000000
D 1 D 1
1 0.0570000 1.0000000 1 0.0570000 1.0000000
F 1
1 0.2800000 1.0000000
F 1 F 1
1 0.7030000 1.0000000 1 0.7030000 1.0000000
F 1 F 1
1 0.2800000 1.0000000
F 1
1 0.1090000 1.0000000 1 0.1090000 1.0000000
G 1 G 1
1 0.5970000 1.0000000 1 0.5970000 1.0000000
@ -1104,20 +1118,20 @@ P 1
P 1 P 1
1 0.0317000 1.0000000 1 0.0317000 1.0000000
D 1 D 1
1 4.1590000 1.0000000 1 4.159 1.0000000
D 1 D 1
1 1.0190000 1.0000000 1 1.019 1.0000000
D 1 D 1
1 0.4640000 1.0000000 1 0.464 1.0000000
D 1 D 1
1 0.1940000 1.0000000 1 0.194 1.0000000
D 1 D 1
1 0.0722000 1.0000000 1 0.0722000 1.0000000
F 1
1 0.3350000 1.0000000
F 1 F 1
1 0.8690000 1.0000000 1 0.8690000 1.0000000
F 1 F 1
1 0.3350000 1.0000000
F 1
1 0.1400000 1.0000000 1 0.1400000 1.0000000
G 1 G 1
1 0.6830000 1.0000000 1 0.6830000 1.0000000
@ -1202,20 +1216,20 @@ P 1
P 1 P 1
1 0.0376000 1.0000000 1 0.0376000 1.0000000
D 1 D 1
1 5.1910000 1.0000000 1 5.191 1.0000000
D 1 D 1
1 1.2760000 1.0000000 1 1.276 1.0000000
D 1 D 1
1 0.5830000 1.0000000 1 0.583 1.0000000
D 1 D 1
1 0.2430000 1.0000000 1 0.243 1.0000000
D 1 D 1
1 0.0912000 1.0000000 1 0.0912000 1.0000000
F 1
1 0.4230000 1.0000000
F 1 F 1
1 1.0890000 1.0000000 1 1.0890000 1.0000000
F 1 F 1
1 0.4230000 1.0000000
F 1
1 0.2170000 1.0000000 1 0.2170000 1.0000000
G 1 G 1
1 0.8270000 1.0000000 1 0.8270000 1.0000000
@ -1300,24 +1314,23 @@ P 1
P 1 P 1
1 0.0435000 1.0000000 1 0.0435000 1.0000000
D 1 D 1
1 6.3150000 1.0000000 1 6.315 1.0000000
D 1 D 1
1 1.5620000 1.0000000 1 1.562 1.0000000
D 1 D 1
1 0.7150000 1.0000000 1 0.715 1.0000000
D 1 D 1
1 0.2970000 1.0000000 1 0.297 1.0000000
D 1 D 1
1 0.1080000 1.0000000 1 0.1080000 1.0000000
F 1
1 0.5430000 1.0000000
F 1 F 1
1 1.3250000 1.0000000 1 1.3250000 1.0000000
F 1 F 1
1 0.5430000 1.0000000
F 1
1 0.2940000 1.0000000 1 0.2940000 1.0000000
G 1 G 1
1 1.0070000 1.0000000 1 1.0070000 1.0000000
G 1 G 1
1 0.4590000 1.0000000 1 0.4590000 1.0000000
$END

21
basis/jul-cc-pv_t+d_z
View File

@ -1,3 +1,17 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: jul-cc-pV(T+d)Z
! Description: jul-cc-pV(T+d)Z basis of Papajak/Truhlar
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 3 S 3
1 33.8700000 0.0060680 1 33.8700000 0.0060680
@ -563,11 +577,11 @@ P 1
1 0.0323700 1.0000000 1 0.0323700 1.0000000
P 1 P 1
1 0.0074500 1.0000000 1 0.0074500 1.0000000
D 1
1 0.1260000 1.0000000
D 1 D 1
1 0.2940000 1.0000000 1 0.2940000 1.0000000
D 1 D 1
1 0.1260000 1.0000000
D 1
1 0.0468000 1.0000000 1 0.0468000 1.0000000
F 1 F 1
1 0.2520000 1.0000000 1 0.2520000 1.0000000
@ -1077,5 +1091,4 @@ F 1
1 0.8900000 1.0000000 1 0.8900000 1.0000000
F 1 F 1
1 0.4060000 1.0000000 1 0.4060000 1.0000000
$END

41
basis/jun-cc-pv_d+d_z
View File

@ -1,3 +1,17 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: jun-cc-pV(D+d)Z
! Description: jun-cc-pV(D+d)Z basis of Papajak/Truhlar
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN HYDROGEN
S 3 S 3
1 13.0100000 0.0196850 1 13.0100000 0.0196850
@ -480,9 +494,9 @@ P 1
P 1 P 1
1 0.0153000 1.0000000 1 0.0153000 1.0000000
D 1 D 1
1 1.1950000 1.0000000 1 1.195 1.0000000
D 1 D 1
1 0.1900000 1.0000000 1 0.190 1.0000000
SILICON SILICON
S 11 S 11
@ -546,9 +560,9 @@ P 1
P 1 P 1
1 0.0250000 1.0000000 1 0.0250000 1.0000000
D 1 D 1
1 1.8030000 1.0000000 1 1.803 1.0000000
D 1 D 1
1 0.2750000 1.0000000 1 0.275 1.0000000
PHOSPHORUS PHOSPHORUS
S 11 S 11
@ -612,9 +626,9 @@ P 1
P 1 P 1
1 0.0343000 1.0000000 1 0.0343000 1.0000000
D 1 D 1
1 2.5060000 1.0000000 1 2.506 1.0000000
D 1 D 1
1 0.3740000 1.0000000 1 0.374 1.0000000
SULFUR SULFUR
S 11 S 11
@ -678,9 +692,9 @@ P 1
P 1 P 1
1 0.0399000 1.0000000 1 0.0399000 1.0000000
D 1 D 1
1 2.9940000 1.0000000 1 2.994 1.0000000
D 1 D 1
1 0.4810000 1.0000000 1 0.481 1.0000000
CHLORINE CHLORINE
S 11 S 11
@ -744,9 +758,9 @@ P 1
P 1 P 1
1 0.0466000 1.0000000 1 0.0466000 1.0000000
D 1 D 1
1 3.6520000 1.0000000 1 3.652 1.0000000
D 1 D 1
1 0.6030000 1.0000000 1 0.603 1.0000000
ARGON ARGON
S 11 S 11
@ -810,8 +824,7 @@ P 1
P 1 P 1
1 0.0533000 1.0000000 1 0.0533000 1.0000000
D 1 D 1
1 4.3900000 1.0000000 1 4.390 1.0000000
D 1 D 1
1 0.7390000 1.0000000 1 0.739 1.0000000
$END

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