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remove qcaml for pyscf

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This commit is contained in:
Pierre-Francois Loos 2023-07-03 14:33:48 +02:00
parent af5d4f4226
commit 989e0b9bd8
322 changed files with 208 additions and 587241 deletions
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139
PyDuck.py Normal file
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#!/usr/bin/env python
import os
import argparse
import pyscf
from pyscf import gto
import numpy as np
import subprocess
#Find the value of the environnement variable QUACK_ROOT. If not present we use the current repository
QuAcK_dir=os.environ.get('QUACK_ROOT','./')
#Create the argument parser object and gives a description of the script
parser = argparse.ArgumentParser(description='This script is the main script of QuAcK, it is used to run the calculation.\n If $QUACK_ROOT is not set, $QUACK_ROOT is replaces by the current directory.')
#Initialize all the options for the script
parser.add_argument('-b', '--basis', type=str, required=True, help='Name of the file containing the basis set in the $QUACK_ROOT/basis/ directory')
parser.add_argument('--bohr', default='Angstrom', action='store_const', const='Bohr', help='By default QuAcK assumes that the xyz files are in Angstrom. Add this argument if your xyz file is in Bohr.')
parser.add_argument('-c', '--charge', type=int, default=0, help='Total charge of the molecule. Specify negative charges with "m" instead of the minus sign, for example m1 instead of -1. Default is 0')
parser.add_argument('--cartesian', default=False, action='store_true', help='Add this option if you want to use cartesian basis functions.')
parser.add_argument('-fc', '--frozen_core', type=bool, default=False, help='Freeze core MOs. Default is false')
parser.add_argument('-m', '--multiplicity', type=int, default=0, help='Number of unpaired electrons 2S. Default is 0 therefore singlet')
parser.add_argument('--working_dir', type=str, default=QuAcK_dir, help='Set a working directory to run the calculation.')
parser.add_argument('-x', '--xyz', type=str, required=True, help='Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz extension')
#Parse the arguments
args = parser.parse_args()
input_basis=args.basis
unit=args.bohr
charge=args.charge
frozen_core=args.frozen_core
multiplicity=args.multiplicity
xyz=args.xyz + '.xyz'
cartesian=args.cartesian
working_dir=args.working_dir
#Read molecule
f = open(QuAcK_dir + '/mol/' + xyz,'r')
lines = f.read().splitlines()
nbAt = int(lines.pop(0))
lines.pop(0)
list_pos_atom = []
for line in lines:
tmp = line.split()
atom = tmp[0]
pos = (float(tmp[1]),float(tmp[2]),float(tmp[3]))
list_pos_atom.append([atom,pos])
f.close()
#Definition of the molecule
mol = gto.M(
atom = list_pos_atom,
basis = input_basis
)
#Fix the unit for the lengths
mol.unit=unit
#Fix charge and spin
mol.charge=charge
mol.spin=multiplicity
#
mol.cart = cartesian
#Update mol object
mol.build()
#Accessing number of electrons
nelec=mol.nelec #Access the number of electrons
nalpha=nelec[0]
nbeta=nelec[1]
f = open(working_dir+'/input/molecule','w')
f.write('# nAt nEla nElb nCore nRyd\n')
f.write(str(mol.natm)+' '+str(nalpha)+' '+str(nbeta)+' '+str(0)+' '+str(0)+'\n')
f.write('# Znuc x y z\n')
for i in range(len(list_pos_atom)):
f.write(list_pos_atom[i][0]+' '+str(list_pos_atom[i][1][0])+' '+str(list_pos_atom[i][1][1])+' '+str(list_pos_atom[i][1][2])+'\n')
f.close()
#Compute 1e integrals
ovlp = mol.intor('int1e_ovlp')#Overlap matrix elements
v1e = mol.intor('int1e_nuc') #Nuclear repulsion matrix elements
t1e = mol.intor('int1e_kin') #Kinetic energy matrix elements
dipole = mol.intor('int1e_r') #Matrix elements of the x, y, z operators
x,y,z = dipole[0],dipole[1],dipole[2]
norb = len(ovlp)
subprocess.call(['rm', working_dir + '/int/nBas.dat'])
f = open(working_dir+'/int/nBas.dat','w')
f.write(str(norb))
f.write(' ')
f.close()
def write_matrix_to_file(matrix,size,file,cutoff=1e-15):
f = open(file, 'a')
for i in range(size):
for j in range(i,size):
if abs(matrix[i][j]) > cutoff:
f.write(str(i+1)+' '+str(j+1)+' '+"{:E}".format(matrix[i][j]))
f.write('\n')
f.close()
#Write all 1 electron quantities in files
#Ov,Nuc,Kin,x,y,z
subprocess.call(['rm', working_dir + '/int/Ov.dat'])
write_matrix_to_file(ovlp,norb,working_dir+'/int/Ov.dat')
subprocess.call(['rm', working_dir + '/int/Nuc.dat'])
write_matrix_to_file(v1e,norb,working_dir+'/int/Nuc.dat')
subprocess.call(['rm', working_dir + '/int/Kin.dat'])
write_matrix_to_file(t1e,norb,working_dir+'/int/Kin.dat')
subprocess.call(['rm', working_dir + '/int/x.dat'])
write_matrix_to_file(x,norb,working_dir+'/int/x.dat')
subprocess.call(['rm', working_dir + '/int/y.dat'])
write_matrix_to_file(y,norb,working_dir+'/int/y.dat')
subprocess.call(['rm', working_dir + '/int/z.dat'])
write_matrix_to_file(z,norb,working_dir+'/int/z.dat')
#Write two-electron integrals
eri_ao = mol.intor('int2e')
def write_tensor_to_file(tensor,size,file,cutoff=1e-15):
f = open(file, 'a')
for i in range(size):
for j in range(i,size):
for k in range(i,size):
for l in range(j,size):
if abs(tensor[i][k][j][l]) > cutoff:
f.write(str(i+1)+' '+str(j+1)+' '+str(k+1)+' '+str(l+1)+' '+"{:E}".format(tensor[i][k][j][l]))
f.write('\n')
f.close()
subprocess.call(['rm', working_dir + '/int/ERI.dat'])
write_tensor_to_file(eri_ao,norb,working_dir+'/int/ERI.dat')
subprocess.call(['rm', working_dir + '/int/MO.dat'])
#Execute the QuAcK fortran program
subprocess.call(QuAcK_dir+'/bin/QuAcK')

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basis/00_README.rst
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${QP_ROOT}/data/basis contains basis set files. Install here the basis set
files you use regularly. GAMESS US format is required.
Basis sets can be easily downloaded from the Basis Set Exchange Website
https://www.basissetexchange.org , or using the command-line tool they
provide.
In addition, you can use the qp_basis tool to install new basis sets.

694
basis/2zapa-nr
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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
View File

@ -1,955 +0,0 @@
!----------------------------------------------------------------------
! 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

466
basis/3-21++g
View File

@ -1,466 +0,0 @@
HYDROGEN
S 2
1 5.4471780 0.1562850
2 0.8245470 0.9046910
S 1
1 0.1831920 1.0000000
S 1
1 0.0360000 1.0000000
LITHIUM
S 3
1 36.8382000 0.0696686
2 5.4817200 0.3813460
3 1.1132700 0.6817020
S 2
1 0.5402050 -0.2631270
2 0.1022550 1.1433900
P 2
1 0.5402050 0.1615460
2 0.1022550 0.9156630
S 1
1 0.0285650 1.0000000
P 1
1 0.0285650 1.0000000
S 1
1 0.0074000 1.0000000
P 1
1 0.0074000 1.0000000
BERYLLIUM
S 3
1 71.8876000 0.0644263
2 10.7289000 0.3660960
3 2.2220500 0.6959340
S 2
1 1.2954800 -0.4210640
2 0.2688810 1.2240700
P 2
1 1.2954800 0.2051320
2 0.2688810 0.8825280
S 1
1 0.0773500 1.0000000
P 1
1 0.0773500 1.0000000
S 1
1 0.0207000 1.0000000
P 1
1 0.0207000 1.0000000
BORON
S 3
1 116.4340000 0.0629605
2 17.4314000 0.3633040
3 3.6801600 0.6972550
S 2
1 2.2818700 -0.3686620
2 0.4652480 1.1994400
P 2
1 2.2818700 0.2311520
2 0.4652480 0.8667640
S 1
1 0.1243280 1.0000000
P 1
1 0.1243280 1.0000000
S 1
1 0.0315000 1.0000000
P 1
1 0.0315000 1.0000000
CARBON
S 3
1 172.2560000 0.0617669
2 25.9109000 0.3587940
3 5.5333500 0.7007130
S 2
1 3.6649800 -0.3958970
2 0.7705450 1.2158400
P 2
1 3.6649800 0.2364600
2 0.7705450 0.8606190
S 1
1 0.1958570 1.0000000
P 1
1 0.1958570 1.0000000
S 1
1 0.0438000 1.0000000
P 1
1 0.0438000 1.0000000
NITROGEN
S 3
1 242.7660000 0.0598657
2 36.4851000 0.3529550
3 7.8144900 0.7065130
S 2
1 5.4252200 -0.4133010
2 1.1491500 1.2244200
P 2
1 5.4252200 0.2379720
2 1.1491500 0.8589530
S 1
1 0.2832050 1.0000000
P 1
1 0.2832050 1.0000000
S 1
1 0.0639000 1.0000000
P 1
1 0.0639000 1.0000000
OXYGEN
S 3
1 322.0370000 0.0592394
2 48.4308000 0.3515000
3 10.4206000 0.7076580
S 2
1 7.4029400 -0.4044530
2 1.5762000 1.2215600
P 2
1 7.4029400 0.2445860
2 1.5762000 0.8539550
S 1
1 0.3736840 1.0000000
P 1
1 0.3736840 1.0000000
S 1
1 0.0845000 1.0000000
P 1
1 0.0845000 1.0000000
FLUORINE
S 3
1 413.8010000 0.0585483
2 62.2446000 0.3493080
3 13.4340000 0.7096320
S 2
1 9.7775900 -0.4073270
2 2.0861700 1.2231400
P 2
1 9.7775900 0.2466800
2 2.0861700 0.8523210
S 1
1 0.4823830 1.0000000
P 1
1 0.4823830 1.0000000
S 1
1 0.1076000 1.0000000
P 1
1 0.1076000 1.0000000
NEON
S 3
1 515.7240000 0.0581430
2 77.6538000 0.3479510
3 16.8136000 0.7107140
S 2
1 12.4830000 -0.4099220
2 2.6645100 1.2243100
P 2
1 12.4830000 0.2474600
2 2.6645100 0.8517430
S 1
1 0.6062500 1.0000000
P 1
1 0.6062500 1.0000000
S 1
1 0.1300000 1.0000000
P 1
1 0.1300000 1.0000000
SODIUM
S 3
1 547.6130000 0.0674911
2 82.0678000 0.3935050
3 17.6917000 0.6656050
S 3
1 17.5407000 -0.1119370
2 3.7939800 0.2546540
3 0.9064410 0.8444170
P 3
1 17.5407000 0.1282330
2 3.7939800 0.4715330
3 0.9064410 0.6042730
S 2
1 0.5018240 -0.2196600
2 0.0609458 1.0891200
P 2
1 0.5018240 0.0090665
2 0.0609458 0.9972020
S 1
1 0.0244349 1.0000000
P 1
1 0.0244349 1.0000000
S 1
1 0.0076000 1.0000000
P 1
1 0.0076000 1.0000000
MAGNESIUM
S 3
1 652.8410000 0.0675982
2 98.3805000 0.3917780
3 21.2996000 0.6666610
S 3
1 23.3727000 -0.1102460
2 5.1995300 0.1841190
3 1.3150800 0.8963990
P 3
1 23.3727000 0.1210140
2 5.1995300 0.4628100
3 1.3150800 0.6069070
S 2
1 0.6113490 -0.3611010
2 0.1418410 1.2150500
P 2
1 0.6113490 0.0242633
2 0.1418410 0.9866730
S 1
1 0.0464011 1.0000000
P 1
1 0.0464011 1.0000000
S 1
1 0.0146000 1.0000000
P 1
1 0.0146000 1.0000000
ALUMINUM
S 3
1 775.7370000 0.0668347
2 116.9520000 0.3890610
3 25.3326000 0.6694680
S 3
1 29.4796000 -0.1079020
2 6.6331400 0.1462450
3 1.7267500 0.9237300
P 3
1 29.4796000 0.1175740
2 6.6331400 0.4611740
3 1.7267500 0.6055350
S 2
1 0.9461600 -0.3203270
2 0.2025060 1.1841200
P 2
1 0.9461600 0.0519383
2 0.2025060 0.9726600
S 1
1 0.0639088 1.0000000
P 1
1 0.0639088 1.0000000
S 1
1 0.0318000 1.0000000
P 1
1 0.0318000 1.0000000
SILICON
S 3
1 910.6550000 0.0660823
2 137.3360000 0.3862290
3 29.7601000 0.6723800
S 3
1 36.6716000 -0.1045110
2 8.3172900 0.1074100
3 2.2164500 0.9514460
P 3
1 36.6716000 0.1133550
2 8.3172900 0.4575780
3 2.2164500 0.6074270
S 2
1 1.0791300 -0.3761080
2 0.3024220 1.2516500
P 2
1 1.0791300 0.0671030
2 0.3024220 0.9568830
S 1
1 0.0933392 1.0000000
P 1
1 0.0933392 1.0000000
S 1
1 0.0331000 1.0000000
P 1
1 0.0331000 1.0000000
PHOSPHORUS
S 3
1 1054.9000000 0.0655410
2 159.1950000 0.3840360
3 34.5304000 0.6745410
S 3
1 44.2866000 -0.1021300
2 10.1019000 0.0815920
3 2.7399700 0.9697880
P 3
1 44.2866000 0.1108510
2 10.1019000 0.4564950
3 2.7399700 0.6069360
S 2
1 1.2186500 -0.3714950
2 0.3955460 1.2709900
P 2
1 1.2186500 0.0915820
2 0.3955460 0.9349240
S 1
1 0.1228110 1.0000000
P 1
1 0.1228110 1.0000000
S 1
1 0.0348000 1.0000000
P 1
1 0.0348000 1.0000000
SULFUR
S 3
1 1210.6200000 0.0650070
2 182.7470000 0.3820400
3 39.6673000 0.6765450
S 3
1 52.2236000 -0.1003100
2 11.9629000 0.0650880
3 3.2891100 0.9814550
P 3
1 52.2236000 0.1096460
2 11.9629000 0.4576490
3 3.2891100 0.6042610
S 2
1 1.2238400 -0.2860890
2 0.4573030 1.2280600
P 2
1 1.2238400 0.1647770
2 0.4573030 0.8708550
S 1
1 0.1422690 1.0000000
P 1
1 0.1422690 1.0000000
S 1
1 0.0405000 1.0000000
P 1
1 0.0405000 1.0000000
CHLORINE
S 3
1 1376.4000000 0.0645827
2 207.8570000 0.3803630
3 45.1554000 0.6781900
S 3
1 60.8014000 -0.0987639
2 13.9765000 0.0511338
3 3.8871000 0.9913370
P 3
1 60.8014000 0.1085980
2 13.9765000 0.4586820
3 3.8871000 0.6019620
S 2
1 1.3529900 -0.2224010
2 0.5269550 1.1825200
P 2
1 1.3529900 0.2192160
2 0.5269550 0.8223210
S 1
1 0.1667140 1.0000000
P 1
1 0.1667140 1.0000000
S 1
1 0.0483000 1.0000000
P 1
1 0.0483000 1.0000000
ARGON
S 3
1 1553.7100000 0.0641707
2 234.6780000 0.3787970
3 51.0121000 0.6797520
S 3
1 70.0453000 -0.0974661
2 16.1473000 0.0390569
3 4.5349200 0.9999160
P 3
1 70.0453000 0.1076190
2 16.1473000 0.4595760
3 4.5349200 0.6000410
S 2
1 1.5420900 -0.1768660
2 0.6072670 1.1469000
P 2
1 1.5420900 0.2556870
2 0.6072670 0.7898420
S 1
1 0.1953730 1.0000000
P 1
1 0.1953730 1.0000000
S 1
1 0.0600000 1.0000000
P 1
1 0.0600000 1.0000000
POTASSIUM
S 3
1 1721.1755000 0.0648747
2 260.0163300 0.3808593
3 56.6245540 0.6773681
S 3
1 71.5572000 -0.1093429
2 15.4389400 0.1130640
3 4.4745510 0.9462575
P 3
1 71.5572000 0.1339654
2 15.4389400 0.5302673
3 4.4745510 0.5117992
S 3
1 4.1212750 -0.2699730
2 1.1886210 0.3646323
3 0.3756740 0.8107533
P 3
1 4.1212750 0.0199492
2 1.1886210 0.4340213
3 0.3756740 0.6453226
S 2
1 0.2445770 -0.2688250
2 0.0389720 1.1289830
P 2
1 0.2445770 0.0003081
2 0.0389720 0.9998787
S 1
1 0.0160630 1.0000000
P 1
1 0.0160630 1.0000000
S 1
1 0.0047000 1.0000000
P 1
1 0.0047000 1.0000000
CALCIUM
S 3
1 1915.4348000 0.0646240
2 289.5332400 0.3798380
3 63.1063520 0.6783290
S 3
1 80.3974400 -0.1093030
2 17.3307500 0.1089000
3 5.0836240 0.9492770
P 3
1 80.3974400 0.1354330
2 17.3307500 0.5372220
3 5.0836240 0.5018040
S 3
1 4.7822290 -0.2816070
2 1.4625580 0.3410510
3 0.4792230 0.8381040
P 3
1 4.7822290 0.0190090
2 1.4625580 0.4360380
3 0.4792230 0.6386710
S 2
1 0.4396820 -0.2697050
2 0.0591300 1.1132930
P 2
1 0.4396820 0.0003080
2 0.0591300 0.9998960
S 1
1 0.0238970 1.0000000
P 1
1 0.0238970 1.0000000
S 1
1 0.0071000 1.0000000
P 1
1 0.0071000 1.0000000

241
basis/3-21++g_star
View File

@ -1,241 +0,0 @@
SODIUM
S 3
1 547.6130000 0.0674911
2 82.0678000 0.3935050
3 17.6917000 0.6656050
S 3
1 17.5407000 -0.1119370
2 3.7939800 0.2546540
3 0.9064410 0.8444170
P 3
1 17.5407000 0.1282330
2 3.7939800 0.4715330
3 0.9064410 0.6042730
S 2
1 0.5018240 -0.2196600
2 0.0609458 1.0891200
P 2
1 0.5018240 0.0090665
2 0.0609458 0.9972020
S 1
1 0.0244349 1.0000000
P 1
1 0.0244349 1.0000000
S 1
1 0.0076000 1.0000000
P 1
1 0.0076000 1.0000000
D 1
1 0.1750000 1.0000000
MAGNESIUM
S 3
1 652.8410000 0.0675982
2 98.3805000 0.3917780
3 21.2996000 0.6666610
S 3
1 23.3727000 -0.1102460
2 5.1995300 0.1841190
3 1.3150800 0.8963990
P 3
1 23.3727000 0.1210140
2 5.1995300 0.4628100
3 1.3150800 0.6069070
S 2
1 0.6113490 -0.3611010
2 0.1418410 1.2150500
P 2
1 0.6113490 0.0242633
2 0.1418410 0.9866730
S 1
1 0.0464011 1.0000000
P 1
1 0.0464011 1.0000000
S 1
1 0.0146000 1.0000000
P 1
1 0.0146000 1.0000000
D 1
1 0.1750000 1.0000000
ALUMINUM
S 3
1 775.7370000 0.0668347
2 116.9520000 0.3890610
3 25.3326000 0.6694680
S 3
1 29.4796000 -0.1079020
2 6.6331400 0.1462450
3 1.7267500 0.9237300
P 3
1 29.4796000 0.1175740
2 6.6331400 0.4611740
3 1.7267500 0.6055350
S 2
1 0.9461600 -0.3203270
2 0.2025060 1.1841200
P 2
1 0.9461600 0.0519383
2 0.2025060 0.9726600
S 1
1 0.0639088 1.0000000
P 1
1 0.0639088 1.0000000
S 1
1 0.0318000 1.0000000
P 1
1 0.0318000 1.0000000
D 1
1 0.3250000 1.0000000
SILICON
S 3
1 910.6550000 0.0660823
2 137.3360000 0.3862290
3 29.7601000 0.6723800
S 3
1 36.6716000 -0.1045110
2 8.3172900 0.1074100
3 2.2164500 0.9514460
P 3
1 36.6716000 0.1133550
2 8.3172900 0.4575780
3 2.2164500 0.6074270
S 2
1 1.0791300 -0.3761080
2 0.3024220 1.2516500
P 2
1 1.0791300 0.0671030
2 0.3024220 0.9568830
S 1
1 0.0933392 1.0000000
P 1
1 0.0933392 1.0000000
S 1
1 0.0331000 1.0000000
P 1
1 0.0331000 1.0000000
D 1
1 0.4500000 1.0000000
PHOSPHORUS
S 3
1 1054.9000000 0.0655410
2 159.1950000 0.3840360
3 34.5304000 0.6745410
S 3
1 44.2866000 -0.1021300
2 10.1019000 0.0815920
3 2.7399700 0.9697880
P 3
1 44.2866000 0.1108510
2 10.1019000 0.4564950
3 2.7399700 0.6069360
S 2
1 1.2186500 -0.3714950
2 0.3955460 1.2709900
P 2
1 1.2186500 0.0915820
2 0.3955460 0.9349240
S 1
1 0.1228110 1.0000000
P 1
1 0.1228110 1.0000000
S 1
1 0.0348000 1.0000000
P 1
1 0.0348000 1.0000000
D 1
1 0.5500000 1.0000000
SULFUR
S 3
1 1210.6200000 0.0650070
2 182.7470000 0.3820400
3 39.6673000 0.6765450
S 3
1 52.2236000 -0.1003100
2 11.9629000 0.0650880
3 3.2891100 0.9814550
P 3
1 52.2236000 0.1096460
2 11.9629000 0.4576490
3 3.2891100 0.6042610
S 2
1 1.2238400 -0.2860890
2 0.4573030 1.2280600
P 2
1 1.2238400 0.1647770
2 0.4573030 0.8708550
S 1
1 0.1422690 1.0000000
P 1
1 0.1422690 1.0000000
S 1
1 0.0405000 1.0000000
P 1
1 0.0405000 1.0000000
D 1
1 0.6500000 1.0000000
CHLORINE
S 3
1 1376.4000000 0.0645827
2 207.8570000 0.3803630
3 45.1554000 0.6781900
S 3
1 60.8014000 -0.0987639
2 13.9765000 0.0511338
3 3.8871000 0.9913370
P 3
1 60.8014000 0.1085980
2 13.9765000 0.4586820
3 3.8871000 0.6019620
S 2
1 1.3529900 -0.2224010
2 0.5269550 1.1825200
P 2
1 1.3529900 0.2192160
2 0.5269550 0.8223210
S 1
1 0.1667140 1.0000000
P 1
1 0.1667140 1.0000000
S 1
1 0.0483000 1.0000000
P 1
1 0.0483000 1.0000000
D 1
1 0.7500000 1.0000000
ARGON
S 3
1 1553.7100000 0.0641707
2 234.6780000 0.3787970
3 51.0121000 0.6797520
S 3
1 70.0453000 -0.0974661
2 16.1473000 0.0390569
3 4.5349200 0.9999160
P 3
1 70.0453000 0.1076190
2 16.1473000 0.4595760
3 4.5349200 0.6000410
S 2
1 1.5420900 -0.1768660
2 0.6072670 1.1469000
P 2
1 1.5420900 0.2556870
2 0.6072670 0.7898420
S 1
1 0.1953730 1.0000000
P 1
1 0.1953730 1.0000000
S 1
1 0.0600000 1.0000000
P 1
1 0.0600000 1.0000000
D 1
1 0.8500000 1.0000000

1917
basis/3-21g
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209
basis/3-21g_star
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@ -1,209 +0,0 @@
SODIUM
S 3
1 547.6130000 0.0674911
2 82.0678000 0.3935050
3 17.6917000 0.6656050
S 3
1 17.5407000 -0.1119370
2 3.7939800 0.2546540
3 0.9064410 0.8444170
P 3
1 17.5407000 0.1282330
2 3.7939800 0.4715330
3 0.9064410 0.6042730
S 2
1 0.5018240 -0.2196600
2 0.0609458 1.0891200
P 2
1 0.5018240 0.0090665
2 0.0609458 0.9972020
S 1
1 0.0244349 1.0000000
P 1
1 0.0244349 1.0000000
D 1
1 0.1750000 1.0000000
MAGNESIUM
S 3
1 652.8410000 0.0675982
2 98.3805000 0.3917780
3 21.2996000 0.6666610
S 3
1 23.3727000 -0.1102460
2 5.1995300 0.1841190
3 1.3150800 0.8963990
P 3
1 23.3727000 0.1210140
2 5.1995300 0.4628100
3 1.3150800 0.6069070
S 2
1 0.6113490 -0.3611010
2 0.1418410 1.2150500
P 2
1 0.6113490 0.0242633
2 0.1418410 0.9866730
S 1
1 0.0464011 1.0000000
P 1
1 0.0464011 1.0000000
D 1
1 0.1750000 1.0000000
ALUMINUM
S 3
1 775.7370000 0.0668347
2 116.9520000 0.3890610
3 25.3326000 0.6694680
S 3
1 29.4796000 -0.1079020
2 6.6331400 0.1462450
3 1.7267500 0.9237300
P 3
1 29.4796000 0.1175740
2 6.6331400 0.4611740
3 1.7267500 0.6055350
S 2
1 0.9461600 -0.3203270
2 0.2025060 1.1841200
P 2
1 0.9461600 0.0519383
2 0.2025060 0.9726600
S 1
1 0.0639088 1.0000000
P 1
1 0.0639088 1.0000000
D 1
1 0.3250000 1.0000000
SILICON
S 3
1 910.6550000 0.0660823
2 137.3360000 0.3862290
3 29.7601000 0.6723800
S 3
1 36.6716000 -0.1045110
2 8.3172900 0.1074100
3 2.2164500 0.9514460
P 3
1 36.6716000 0.1133550
2 8.3172900 0.4575780
3 2.2164500 0.6074270
S 2
1 1.0791300 -0.3761080
2 0.3024220 1.2516500
P 2
1 1.0791300 0.0671030
2 0.3024220 0.9568830
S 1
1 0.0933392 1.0000000
P 1
1 0.0933392 1.0000000
D 1
1 0.4500000 1.0000000
PHOSPHORUS
S 3
1 1054.9000000 0.0655410
2 159.1950000 0.3840360
3 34.5304000 0.6745410
S 3
1 44.2866000 -0.1021300
2 10.1019000 0.0815920
3 2.7399700 0.9697880
P 3
1 44.2866000 0.1108510
2 10.1019000 0.4564950
3 2.7399700 0.6069360
S 2
1 1.2186500 -0.3714950
2 0.3955460 1.2709900
P 2
1 1.2186500 0.0915820
2 0.3955460 0.9349240
S 1
1 0.1228110 1.0000000
P 1
1 0.1228110 1.0000000
D 1
1 0.5500000 1.0000000
SULFUR
S 3
1 1210.6200000 0.0650070
2 182.7470000 0.3820400
3 39.6673000 0.6765450
S 3
1 52.2236000 -0.1003100
2 11.9629000 0.0650880
3 3.2891100 0.9814550
P 3
1 52.2236000 0.1096460
2 11.9629000 0.4576490
3 3.2891100 0.6042610
S 2
1 1.2238400 -0.2860890
2 0.4573030 1.2280600
P 2
1 1.2238400 0.1647770
2 0.4573030 0.8708550
S 1
1 0.1422690 1.0000000
P 1
1 0.1422690 1.0000000
D 1
1 0.6500000 1.0000000
CHLORINE
S 3
1 1376.4000000 0.0645827
2 207.8570000 0.3803630
3 45.1554000 0.6781900
S 3
1 60.8014000 -0.0987639
2 13.9765000 0.0511338
3 3.8871000 0.9913370
P 3
1 60.8014000 0.1085980
2 13.9765000 0.4586820
3 3.8871000 0.6019620
S 2
1 1.3529900 -0.2224010
2 0.5269550 1.1825200
P 2
1 1.3529900 0.2192160
2 0.5269550 0.8223210
S 1
1 0.1667140 1.0000000
P 1
1 0.1667140 1.0000000
D 1
1 0.7500000 1.0000000
ARGON
S 3
1 1553.7100000 0.0641707
2 234.6780000 0.3787970
3 51.0121000 0.6797520
S 3
1 70.0453000 -0.0974661
2 16.1473000 0.0390569
3 4.5349200 0.9999160
P 3
1 70.0453000 0.1076190
2 16.1473000 0.4595760
3 4.5349200 0.6000410
S 2
1 1.5420900 -0.1768660
2 0.6072670 1.1469000
P 2
1 1.5420900 0.2556870
2 0.6072670 0.7898420
S 1
1 0.1953730 1.0000000
P 1
1 0.1953730 1.0000000
D 1
1 0.8500000 1.0000000

335
basis/3-21gsp
View File

@ -1,335 +0,0 @@
HYDROGEN
S 2
1 4.50036231 0.15631167
2 0.68128924 0.90466909
S 1
1 0.15137639 1.0000000
HELIUM
S 2
1 13.62310172 0.17525420
2 1.99894370 0.89346310
S 1
1 0.38294258 1.0000000
LITHIUM
S 3
1 261.70980712 0.02718392
2 39.38599444 0.19946919
3 8.90009112 0.84471834
S 2
1 2.4055052 0.5668080
2 0.7056404 0.4969321
P 2
1 2.4055052 -0.0003168
2 0.7056404 1.0002034
S 1
1 0.0477987 1.0000000
P 1
1 0.0477987 1.0000000
BERYLLIUM
S 3
1 503.79744442 0.02656239
2 75.82361701 0.19608914
3 17.18781371 0.84744314
S 2
1 4.7133022 0.5525236
2 1.4188020 0.5089785
P 2
1 4.7133022 -0.0093932
2 1.4188020 1.0061113
S 1
1 0.1045489 1.0000000
P 1
1 0.1045489 1.0000000
BORON
S 3
1 338.23459961 0.03374414
2 50.98058060 0.23775108
3 11.39060370 0.81212145
S 2
1 0.5671686 0.2264994
2 0.1423699 0.8250854
P 2
1 0.5671686 0.4391700
2 0.1423699 0.6809589
S 1
1 3.0318278 1.0000000
P 1
1 3.0318278 1.0000000
CARBON
S 3
1 499.24042249 0.03330322
2 75.25419194 0.23617745
3 16.86538669 0.81336259
S 2
1 0.8973948 0.2400857
2 0.2174677 0.8160376
P 2
1 0.8973948 0.4621468
2 0.2174677 0.6652910
S 1
1 4.5266045 1.0000000
P 1
1 4.5266045 1.0000000
NITROGEN
S 3
1 693.92431602 0.03294106
2 104.60302038 0.23480293
3 23.49023698 0.81448223
S 2
1 1.2906896 0.2487678
2 0.3074229 0.8099703
P 2
1 1.2906896 0.4766938
2 0.3074229 0.6545521
S 1
1 6.3345667 1.0000000
P 1
1 6.3345667 1.0000000
OXYGEN
S 3
1 910.10034975 0.03280967
2 137.19711335 0.23422391
3 30.85279077 0.81490980
S 2
1 1.7288589 0.2738966
2 0.3995477 0.7911244
P 2
1 1.7288589 0.4815575
2 0.3995477 0.6544786
S 1
1 8.3506598 1.0000000
P 1
1 8.3506598 1.0000000
FLUORINE
S 3
1 1162.26781448 0.03263225
2 175.21411023 0.23347259
3 39.44340117 0.81551836
S 2
1 0.5074697 0.7810006
2 2.2356275 0.2875295
P 2
1 0.5074697 0.6514899
2 2.2356275 0.4876855
S 1
1 10.6990817 1.0000000
P 1
1 10.6990817 1.0000000
NEON
S 3
1 1451.46006052 0.03243674
2 218.80907282 0.23265762
3 49.29660639 0.81620225
S 2
1 0.6313923 0.7759737
2 2.8144747 0.2945506
P 2
1 0.6313923 0.6484726
2 2.8144747 0.4928525
S 1
1 13.3889540 1.0000000
P 1
1 13.3889540 1.0000000
SODIUM
S 3
1 7320.01017255 0.02330366
2 1099.21475690 0.17562017
3 248.47102766 0.86488331
S 3
1 68.1051728 0.3540283
2 20.8661276 0.5735751
3 6.4946014 0.1673502
P 3
1 68.1051728 0.0462077
2 20.8661276 0.2134710
3 6.4946014 0.8276304
S 2
1 2.0250827 0.5518979
2 0.6063515 0.5101106
P 2
1 2.0250827 0.6104457
2 0.6063515 0.4887760
S 1
1 0.0420443 1.0000000
P 1
1 0.0420443 1.0000000
MAGNESIUM
S 3
1 9468.12001271 0.02306231
2 1421.53310401 0.17358024
3 321.28960847 0.86656933
S 3
1 88.0806445 0.3278306
2 27.0170116 0.5707361
3 8.5871857 0.1985993
P 3
1 88.0806445 0.0456736
2 27.0170116 0.2108545
3 8.5871857 0.8281090
S 2
1 2.7439323 0.4841054
2 0.8579011 0.5735537
P 2
1 2.7439323 0.6090629
2 0.8579011 0.4838957
S 1
1 0.0720620 1.0000000
P 1
1 0.0720620 1.0000000
ALUMINUM
S 3
1 11793.72923854 0.02289401
2 1770.45604036 0.17213922
3 400.06339907 0.86776492
S 3
1 109.6400702 0.3105346
2 33.6478488 0.5666240
3 10.8373747 0.2211995
P 3
1 109.6400702 0.0451815
2 33.6478488 0.2092805
3 10.8373747 0.8284277
S 2
1 3.5254310 0.4406920
2 1.1426148 0.6125828
P 2
1 3.5254310 0.6117759
2 1.1426148 0.4758892
S 1
1 0.1132940 1.0000000
P 1
1 0.1132940 1.0000000
SILICON
S 3
1 13955.62828382 0.02280973
2 2094.81304780 0.17143469
3 473.12990622 0.86836878
S 3
1 129.4740398 0.3061627
2 39.6916235 0.5663350
3 12.8265855 0.2259984
P 3
1 129.4740398 0.0228097
2 39.6916235 0.2097172
3 12.8265855 0.8279136
S 2
1 4.2220107 0.4376679
2 1.4174756 0.6125188
P 2
1 4.2220107 0.6281427
2 1.4174756 0.4536954
S 1
1 0.1638884 1.0000000
P 1
1 0.1638884 1.0000000
PHOSPHORUS
S 3
1 15151.94544206 0.02286522
2 2274.34114677 0.17211413
3 513.08292993 0.86787870
S 3
1 139.8203604 0.3270060
2 42.6622982 0.5743894
3 13.5916282 0.1952971
P 3
1 139.8203604 0.0228652
2 42.6622982 0.2145737
3 13.5916282 0.8251566
S 2
1 4.4731734 0.5288481
2 1.5583886 0.5196746
P 2
1 4.4731734 0.6843779
2 1.5583886 0.3881232
S 1
1 0.2203438 1.0000000
P 1
1 0.2203438 1.0000000
SULFUR
S 3
1 12715.98885260 0.02351515
2 1909.10567091 0.17838697
3 429.10047704 0.86294128
S 3
1 115.2856604 0.4539866
2 34.5442995 0.5613456
3 10.4321074 0.0647941
P 3
1 115.2856604 0.0508694
2 34.5442995 0.2501660
3 10.4321074 0.7988686
S 2
1 0.7834588 0.1604044
2 0.2143250 0.8748423
P 2
1 0.7834588 0.3429796
2 0.2143250 0.7527595
S 1
1 3.2298061 1.0000000
P 1
1 3.2298061 1.0000000
CHLORINE
S 3
1 14500.35608106 0.02344138
2 2176.80649430 0.17792925
3 488.98549689 0.86335580
S 3
1 131.1386603 0.4530395
2 39.2194217 0.5631736
3 11.8894499 0.0636309
P 3
1 131.1386603 0.0509077
2 39.2194217 0.2500132
3 11.8894499 0.7986268
S 2
1 0.8699623 0.2313082
2 0.2462718 0.8137426
P 2
1 0.8699623 0.3970012
2 0.2462718 0.7022388
S 1
1 3.7221385 1.0000000
P 1
1 3.7221385 1.0000000
ARGON
S 3
1 16573.92190582 0.02334667
2 2487.85495144 0.17728956
3 558.59858877 0.86391334
S 3
1 149.6098098 0.4474468
2 44.6949256 0.5662798
3 13.6070650 0.0667210
P 3
1 149.6098098 0.0505754
2 44.6949256 0.2494461
3 13.6070650 0.7988248
S 2
1 1.0080542 0.2633373
2 0.2877699 0.7855456
P 2
1 1.0080542 0.4261746
2 0.2877699 0.6751394
S 1
1 4.3095468 1.0000000
P 1
1 4.3095468 1.0000000

967
basis/3zapa-nr
View File

@ -1,967 +0,0 @@
!----------------------------------------------------------------------
! 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/3zapa-nr-cv
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401
basis/4-22gsp
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@ -1,401 +0,0 @@
HYDROGEN
S 2
1 13.01072961 0.13140985
2 1.96226117 0.92113973
S 2
1 0.44453873 0.52276833
2 0.12194975 0.54767537
HELIUM
S 2
1 38.35494849 0.14069699
2 5.76890973 0.91521787
S 2
1 1.23994099 0.51813571
2 0.29757820 0.56557984
LITHIUM
S 4
1 6.22125269 0.78078507
2 22.26326619 0.24241842
3 97.91236393 0.05071977
4 651.92839884 0.00665110
S 2
1 0.6332111 0.4493916
2 1.9317406 0.6032110
P 2
1 0.6332111 0.9782011
2 1.9317406 0.0311949
S 2
1 0.0724516 0.5053142
2 0.0281069 0.5343244
P 2
1 0.0724516 0.5607442
2 0.0281069 0.5041073
BERYLLIUM
S 4
1 1281.42397277 0.00638749
2 192.45605825 0.04892235
3 43.77835437 0.23614153
4 12.28075755 0.78695107
S 2
1 3.8605221 0.5829254
2 1.2886152 0.4686491
P 2
1 3.8605221 0.0490595
2 1.2886152 0.9651129
S 2
1 0.1803211 0.4747599
2 0.0590865 0.5785516
P 2
1 0.1803211 0.6556898
2 0.0590865 0.4276269
BORON
S 4
1 14.79897262 0.77662984
2 53.13843475 0.24686659
3 233.85790611 0.05163985
4 1556.51868555 0.00681146
S 2
1 4.5729469 0.7318617
2 1.4651351 0.3145084
P 2
1 4.5729469 0.2130000
2 1.4651351 0.8427725
S 2
1 0.3951872 0.4119663
2 0.1115842 0.6519406
P 2
1 0.3951872 0.5213535
2 0.1115842 0.5875077
CARBON
S 4
1 2324.66403640 0.00663675
2 349.22183834 0.05032142
3 79.30064261 0.24296909
4 22.00625885 0.78100128
S 2
1 2.0355583 0.2977252
2 6.7042043 0.7508876
P 2
1 2.0355583 0.8331265
2 6.7042043 0.2307614
S 2
1 0.1660944 0.6202031
2 0.5944799 0.4464955
P 2
1 0.1660944 0.5650697
2 0.5944799 0.5457846
NITROGEN
S 4
1 3386.19941553 0.00641147
2 508.59363913 0.04868181
3 115.40912068 0.23762421
4 31.91269701 0.78678387
S 2
1 2.8366964 0.3040602
2 9.6071525 0.7472116
P 2
1 2.8366964 0.8351146
2 9.6071525 0.2312800
S 2
1 0.2325638 0.6084392
2 0.8408824 0.4597622
P 2
1 0.2325638 0.5526279
2 0.8408824 0.5597836
OXYGEN
S 4
1 4530.85789482 0.00629477
2 680.44844407 0.04781525
3 154.30182625 0.23478343
4 42.51652760 0.78995730
S 2
1 12.6632599 0.7578720
2 3.6103608 0.2949348
P 2
1 12.6632599 0.2311675
2 3.6103608 0.8382198
S 2
1 1.0750598 0.5134954
2 0.2913296 0.5580519
P 2
1 1.0750598 0.5643707
2 0.2913296 0.5510987
FLUORINE
S 4
1 5968.40531277 0.00615808
2 896.22492628 0.04681854
3 203.09522485 0.23139253
4 55.77547708 0.79364873
S 2
1 4.6027811 0.2970974
2 16.4624365 0.7573727
P 2
1 4.6027811 0.8412919
2 16.4624365 0.2293523
S 2
1 0.3637554 0.5353187
2 1.3640929 0.5379498
P 2
1 0.3637554 0.5474636
2 1.3640929 0.5704022
NEON
S 4
1 7685.45939082 0.79717471
2 1153.90851265 0.22813533
3 261.31379877 0.04587396
4 71.53455115 0.00602839
S 2
1 20.9439475 0.7532955
2 5.7822049 0.3027628
P 2
1 20.9439475 0.2271806
2 5.7822049 0.8440254
S 2
1 1.7042004 0.5484446
2 0.4490377 0.5259749
P 2
1 1.7042004 0.5753751
2 0.4490377 0.5442607
SODIUM
S 4
1 59005.87155763 0.00473939
2 8843.17387951 0.03779888
3 2008.73059640 0.19013983
4 561.94736148 0.83239318
S 4
1 176.5722672 0.1226989
2 60.1103246 0.3167733
3 21.9587185 0.4707106
4 8.2902129 0.2096890
P 4
1 176.5722672 0.0136228
2 60.1103246 0.0559976
3 21.9587185 0.2458706
4 8.2902129 0.7716632
S 3
1 3.1369111 0.1587859
2 1.1623525 0.7083180
3 0.4171313 0.1868763
P 3
1 3.1369111 0.4099224
2 1.1623525 0.4832793
3 0.4171313 0.2477755
S 1
1 0.0416068 1.0000000
P 1
1 0.0416068 1.0000000
MAGNESIUM
S 4
1 72842.35243521 0.00470575
2 10916.45507428 0.03764326
3 2479.23513566 0.18879433
4 692.83977420 0.83367701
S 4
1 217.0903788 0.1188871
2 73.6784602 0.3113488
3 26.8830790 0.4717284
4 10.1758059 0.2178335
P 4
1 217.0903788 0.0133111
2 73.6784602 0.0555474
3 26.8830790 0.2461046
4 10.1758059 0.7715388
S 3
1 3.8880574 0.1453501
2 1.4842146 0.7266953
3 0.5645307 0.1744478
P 3
1 3.8880574 0.4284675
2 1.4842146 0.4810072
3 0.5645307 0.2179877
S 1
1 0.0708322 1.0000000
P 1
1 0.0708322 1.0000000
ALUMINUM
S 4
1 62847.68542369 0.00475706
2 9420.16948493 0.03784895
3 2138.10104481 0.19058192
4 595.28581279 0.83227640
S 4
1 184.4777021 0.1703426
2 61.5733733 0.4072904
3 22.1491792 0.4473109
4 7.8443532 0.0886034
P 4
1 184.4777021 0.0148341
2 61.5733733 0.0588009
3 22.1491792 0.2651506
4 7.8443532 0.7596923
S 2
1 2.8455438 0.5718592
2 1.0270284 0.4732452
P 2
1 2.8455438 0.6363301
2 1.0270284 0.4352139
S 2
1 0.1999730 0.4559291
2 0.0642240 0.5986403
P 2
1 0.1999730 0.4834448
2 0.0642240 0.6057942
SILICON
S 4
1 77268.41073923 0.00471727
2 11581.04064378 0.03765241
3 2628.14424648 0.18908175
4 731.10993167 0.83369708
S 4
1 226.1265206 0.1610288
2 75.3450220 0.3941669
3 27.0908642 0.4578323
4 9.6842061 0.1016937
P 4
1 226.1265206 0.0143163
2 75.3450220 0.0581309
3 27.0908642 0.2628431
4 9.6842061 0.7612441
S 2
1 3.5630530 0.5334106
2 1.3210938 0.5098776
P 2
1 3.5630530 0.6397580
2 1.3210938 0.4280609
S 2
1 0.2954805 0.4421500
2 0.0929931 0.6137126
P 2
1 0.2954805 0.5146211
2 0.0929931 0.5784446
PHOSPHORUS
S 4
1 92357.70879877 0.00468580
2 13842.04110935 0.03749475
3 3140.72424901 0.18789116
4 872.93283981 0.83483671
S 4
1 269.4195861 0.1551819
2 89.5849593 0.3860613
3 32.1873117 0.4639498
4 11.5763431 0.1101390
P 4
1 269.4195861 0.0139519
2 89.5849593 0.0577296
3 32.1873117 0.2615857
4 11.5763431 0.7620385
S 2
1 4.3027893 0.5134948
2 1.6297293 0.5280782
P 2
1 4.3027893 0.6477859
2 1.6297293 0.4168122
S 2
1 0.4006409 0.4350584
2 0.1255322 0.6209085
P 2
1 0.4006409 0.5381355
2 0.1255322 0.5559010
SULFUR
S 4
1 105207.77721164 0.00466626
2 15767.60700913 0.03738270
3 3576.84913332 0.18716417
4 992.96958124 0.83557729
S 4
1 305.5446294 0.1563136
2 101.2488590 0.3900735
3 36.3191855 0.4627498
4 13.0656717 0.1057229
P 4
1 305.5446294 0.0138950
2 101.2488590 0.0581229
3 36.3191855 0.2632335
4 13.0656717 0.7604021
S 2
1 4.8771489 0.5422624
2 1.8794445 0.4978607
P 2
1 4.8771489 0.6744959
2 1.8794445 0.3860830
S 2
1 0.4998451 0.4784587
2 0.1519600 0.5816080
P 2
1 0.4998451 0.5649462
2 0.1519600 0.5333847
CHLORINE
S 4
1 117980.86046310 0.00465032
2 17681.61590091 0.03728028
3 4010.11959383 0.18659505
4 1111.87202959 0.83618135
S 4
1 341.0574740 0.1588526
2 112.6038045 0.3965106
3 40.3147357 0.4599213
4 14.4871015 0.0989003
P 4
1 341.0574740 0.0138855
2 112.6038045 0.0586718
3 40.3147357 0.2651769
4 14.4871015 0.7585583
S 2
1 5.4173765 0.5836808
2 2.1070388 0.4551476
P 2
1 5.4173765 0.7052671
2 2.1070388 0.3515798
S 2
1 0.6031114 0.5091668
2 0.1819077 0.5521544
P 2
1 0.6031114 0.5920643
2 0.1819077 0.5068226
ARGON
S 4
1 131046.47324332 0.00463624
2 19639.52538669 0.03718266
3 4453.13641931 0.18611062
4 1233.16552904 0.83671117
S 4
1 377.0737869 0.1619051
2 124.0361793 0.4037553
3 44.3153241 0.4562757
4 15.9007400 0.0914914
P 4
1 377.0737869 0.0138856
2 124.0361793 0.0592987
3 44.3153241 0.2670314
4 15.9007400 0.7567962
S 2
1 5.9481629 0.6304498
2 2.3138920 0.4070714
P 2
1 5.9481629 0.7371651
2 2.3138920 0.3163721
S 2
1 0.7074051 0.4777357
2 0.2141649 0.5248880
P 2
1 0.7074051 0.6193969
2 0.2141649 0.5361868

231
basis/4-31g
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@ -1,231 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 4-31G
! Description: 4-31G valence double-zeta basis set
! Role: orbital
! Version: 1 (Data from Gaussian 09)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 0.1873113696E+02 0.3349460434E-01
2 0.2825394365E+01 0.2347269535E+00
3 0.6401216923E+00 0.8137573261E+00
S 1
1 0.1612777588E+00 1.0000000
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
BORON
S 4
1 0.3307528520E+03 0.1799417960E-01
2 0.4984386500E+02 0.1246937000E+00
3 0.1111705350E+02 0.4343353750E+00
4 0.2922724310E+01 0.5609793740E+00
S 3
1 0.5681264621E+01 -0.1303870779E+00
2 0.1454404593E+01 -0.2514343898E+00
3 0.4283785757E+00 0.1205129199E+01
S 1
1 0.1442191733E+00 0.1000000000E+01
P 3
1 0.5681264621E+01 0.6374292252E-01
2 0.1454404593E+01 0.2761330531E+00
3 0.4283785757E+00 0.7773865962E+00
P 1
1 0.1442191733E+00 0.1000000000E+01
CARBON
S 4
1 0.4869669280E+03 0.1772582290E-01
2 0.7337109420E+02 0.1234778670E+00
3 0.1641345790E+02 0.4338754000E+00
4 0.4344983560E+01 0.5615041970E+00
S 3
1 0.8673525310E+01 -0.1213837487E+00
2 0.2096619260E+01 -0.2273384975E+00
3 0.6046513290E+00 0.1185173917E+01
S 1
1 0.1835578298E+00 0.1000000000E+01
P 3
1 0.8673525310E+01 0.6354538411E-01
2 0.2096619260E+01 0.2982677571E+00
3 0.6046513290E+00 0.7621032281E+00
P 1
1 0.1835578298E+00 0.1000000000E+01
NITROGEN
S 4
1 0.6712795030E+03 0.1759825111E-01
2 0.1012016620E+03 0.1228462411E+00
3 0.2269996590E+02 0.4337821414E+00
4 0.6040609000E+01 0.5614182175E+00
S 3
1 0.1239359972E+02 -0.1174892991E+00
2 0.2922382831E+01 -0.2139940162E+00
3 0.8325280768E+00 0.1174502111E+01
S 1
1 0.2259641730E+00 0.1000000000E+01
P 3
1 0.1239359972E+02 0.6402034433E-01
2 0.2922382831E+01 0.3112025551E+00
3 0.8325280768E+00 0.7527482393E+00
P 1
1 0.2259641730E+00 0.1000000000E+01
OXYGEN
S 4
1 0.8832728600E+03 0.1755062799E-01
2 0.1331292800E+03 0.1228292230E+00
3 0.2990640790E+02 0.4348835838E+00
4 0.7978677160E+01 0.5600108038E+00
S 3
1 0.1619444664E+02 -0.1134010029E+00
2 0.3780086022E+01 -0.1772864659E+00
3 0.1070983575E+01 0.1150407929E+01
S 1
1 0.2838798407E+00 0.1000000000E+01
P 3
1 0.1619444664E+02 0.6854527471E-01
2 0.3780086022E+01 0.3312254350E+00
3 0.1070983575E+01 0.7346078781E+00
P 1
1 0.2838798407E+00 0.1000000000E+01
FLUORINE
S 4
1 0.1126162690E+04 0.1747576090E-01
2 0.1697431570E+03 0.1225230890E+00
3 0.3818151120E+02 0.4349985020E+00
4 0.1021203590E+02 0.5598121670E+00
S 3
1 0.2149536670E+02 -0.1110570795E+00
2 0.4989777570E+01 -0.1683221018E+00
3 0.1403573860E+01 0.1143625555E+01
S 1
1 0.3730318350E+00 0.1000000000E+01
P 3
1 0.2149536670E+02 0.6988875080E-01
2 0.4989777570E+01 0.3393875100E+00
3 0.1403573860E+01 0.7279589810E+00
P 1
1 0.3730318350E+00 0.1000000000E+01
NEON
S 4
1 0.1397932080E+04 0.1742380540E-01
2 0.2107697810E+03 0.1222727450E+00
3 0.4746725690E+02 0.4350142320E+00
4 0.1272262630E+02 0.5597146420E+00
S 3
1 0.2721303320E+02 -0.1096094387E+00
2 0.6294134350E+01 -0.1641248895E+00
3 0.1760051250E+01 0.1140151586E+01
S 1
1 0.4618669920E+00 0.1000000000E+01
P 3
1 0.2721303320E+02 0.7044030668E-01
2 0.6294134350E+01 0.3439930469E+00
3 0.1760051250E+01 0.7245149598E+00
P 1
1 0.4618669920E+00 0.1000000000E+01
PHOSPHORUS
S 4
1 0.3018671780E+04 0.1852131372E-01
2 0.4551271210E+03 0.1299048642E+00
3 0.1023147300E+03 0.4551002886E+00
4 0.2761784730E+02 0.5331318617E+00
S 4
1 0.1144294010E+03 -0.2475029613E-01
2 0.2658229590E+02 -0.1350924601E+00
3 0.7871888900E+01 0.2277360802E+00
4 0.2487857250E+01 0.8755931169E+00
S 3
1 0.5075061900E+02 -0.4511922338E-01
2 0.1672862420E+01 -0.8504729971E+00
3 0.6210974120E+00 0.1596285863E+01
S 1
1 0.1670160070E+00 0.1000000000E+01
P 4
1 0.1144294010E+03 0.2741400255E-01
2 0.2658229590E+02 0.1690791423E+00
3 0.7871888900E+01 0.4691020899E+00
4 0.2487857250E+01 0.5181530600E+00
P 3
1 0.5075061900E+02 0.3779071215E-02
2 0.1672862420E+01 -0.4634384093E-01
3 0.6210974120E+00 0.1033944300E+01
P 1
1 0.1670160070E+00 0.1000000000E+01
SULFUR
S 4
1 0.3442124410E+04 0.1849212362E-01
2 0.5189131000E+03 0.1298220221E+00
3 0.1166909030E+03 0.4550417874E+00
4 0.3157164720E+02 0.5330083565E+00
S 4
1 0.1274405760E+03 -0.2726461062E-01
2 0.2974766730E+02 -0.1424834151E+00
3 0.8834664280E+01 0.2597043522E+00
4 0.2817389820E+01 0.8525472955E+00
S 3
1 0.3729185370E+01 -0.2775315250E+00
2 0.1406770170E+01 -0.4576434583E+00
3 0.5481099690E+00 0.1431684280E+01
S 1
1 0.1703809050E+00 0.1000000000E+01
P 4
1 0.1274405760E+03 0.2915199954E-01
2 0.2974766730E+02 0.1779596763E+00
3 0.8834664280E+01 0.4836237127E+00
4 0.2817389820E+01 0.4942553027E+00
P 3
1 0.3729185370E+01 -0.3375092634E-01
2 0.1406770170E+01 0.1457110452E+00
3 0.5481099690E+00 0.8982887442E+00
P 1
1 0.1703809050E+00 0.1000000000E+01
CHLORINE
S 4
1 0.3910302690E+04 0.1837943112E-01
2 0.5895518070E+03 0.1291401232E+00
3 0.1325939240E+03 0.4540448906E+00
4 0.3590354250E+02 0.5344394367E+00
S 4
1 0.1477653530E+03 -0.2674332303E-01
2 0.3450607530E+02 -0.1446911822E+00
3 0.1028647150E+02 0.2517035693E+00
4 0.3311147380E+01 0.8598203819E+00
S 3
1 0.4280284910E+01 -0.2703962754E+00
2 0.1641016670E+01 -0.3416297195E+00
3 0.6144785030E+00 0.1350024482E+01
S 1
1 0.1956594110E+00 0.1000000000E+01
P 4
1 0.1477653530E+03 0.2886446881E-01
2 0.3450607530E+02 0.1779646701E+00
3 0.1028647150E+02 0.4869998072E+00
4 0.3311147380E+01 0.4890184502E+00
P 3
1 0.4280284910E+01 -0.3670288514E-01
2 0.1641016670E+01 0.1918492422E+00
3 0.6144785030E+00 0.8643376818E+00
P 1
1 0.1956594110E+00 0.1000000000E+01
$END

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basis/5zp
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basis/6-31++g
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@ -1,546 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-31++G
! Description: 6-31G + diffuse on all atoms
! Role: orbital
! Version: 1 (Data from Gaussian 09/GAMESS)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 0.1873113696E+02 0.3349460434E-01
2 0.2825394365E+01 0.2347269535E+00
3 0.6401216923E+00 0.8137573261E+00
S 1
1 0.1612777588E+00 1.0000000
S 1
1 0.3600000000E-01 0.1000000000E+01
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
S 1
1 0.8600000000E-01 0.1000000000E+01
LITHIUM
S 6
1 0.6424189150E+03 0.2142607810E-02
2 0.9679851530E+02 0.1620887150E-01
3 0.2209112120E+02 0.7731557250E-01
4 0.6201070250E+01 0.2457860520E+00
5 0.1935117680E+01 0.4701890040E+00
6 0.6367357890E+00 0.3454708450E+00
S 3
1 0.2324918408E+01 -0.3509174574E-01
2 0.6324303556E+00 -0.1912328431E+00
3 0.7905343475E-01 0.1083987795E+01
S 1
1 0.3596197175E-01 0.1000000000E+01
S 1
1 0.7400000000E-02 0.1000000000E+01
P 3
1 0.2324918408E+01 0.8941508043E-02
2 0.6324303556E+00 0.1410094640E+00
3 0.7905343475E-01 0.9453636953E+00
P 1
1 0.3596197175E-01 0.1000000000E+01
P 1
1 0.7400000000E-02 0.1000000000E+01
BERYLLIUM
S 6
1 0.1264585690E+04 0.1944757590E-02
2 0.1899368060E+03 0.1483505200E-01
3 0.4315908900E+02 0.7209054629E-01
4 0.1209866270E+02 0.2371541500E+00
5 0.3806323220E+01 0.4691986519E+00
6 0.1272890300E+01 0.3565202279E+00
S 3
1 0.3196463098E+01 -0.1126487285E+00
2 0.7478133038E+00 -0.2295064079E+00
3 0.2199663302E+00 0.1186916764E+01
S 1
1 0.8230990070E-01 0.1000000000E+01
S 1
1 0.2070000000E-01 0.1000000000E+01
P 3
1 0.3196463098E+01 0.5598019980E-01
2 0.7478133038E+00 0.2615506110E+00
3 0.2199663302E+00 0.7939723389E+00
P 1
1 0.8230990070E-01 0.1000000000E+01
P 1
1 0.2070000000E-01 0.1000000000E+01
BORON
S 6
1 0.2068882250E+04 0.1866274590E-02
2 0.3106495700E+03 0.1425148170E-01
3 0.7068303300E+02 0.6955161850E-01
4 0.1986108030E+02 0.2325729330E+00
5 0.6299304840E+01 0.4670787120E+00
6 0.2127026970E+01 0.3634314400E+00
S 3
1 0.4727971071E+01 -0.1303937974E+00
2 0.1190337736E+01 -0.1307889514E+00
3 0.3594116829E+00 0.1130944484E+01
S 1
1 0.1267512469E+00 0.1000000000E+01
S 1
1 0.3150000000E-01 0.1000000000E+01
P 3
1 0.4727971071E+01 0.7459757992E-01
2 0.1190337736E+01 0.3078466771E+00
3 0.3594116829E+00 0.7434568342E+00
P 1
1 0.1267512469E+00 0.1000000000E+01
P 1
1 0.3150000000E-01 0.1000000000E+01
CARBON
S 6
1 0.3047524880E+04 0.1834737132E-02
2 0.4573695180E+03 0.1403732281E-01
3 0.1039486850E+03 0.6884262226E-01
4 0.2921015530E+02 0.2321844432E+00
5 0.9286662960E+01 0.4679413484E+00
6 0.3163926960E+01 0.3623119853E+00
S 3
1 0.7868272350E+01 -0.1193324198E+00
2 0.1881288540E+01 -0.1608541517E+00
3 0.5442492580E+00 0.1143456438E+01
S 1
1 0.1687144782E+00 0.1000000000E+01
S 1
1 0.4380000000E-01 0.1000000000E+01
P 3
1 0.7868272350E+01 0.6899906659E-01
2 0.1881288540E+01 0.3164239610E+00
3 0.5442492580E+00 0.7443082909E+00
P 1
1 0.1687144782E+00 0.1000000000E+01
P 1
1 0.4380000000E-01 0.1000000000E+01
NITROGEN
S 6
1 0.4173511460E+04 0.1834772160E-02
2 0.6274579110E+03 0.1399462700E-01
3 0.1429020930E+03 0.6858655181E-01
4 0.4023432930E+02 0.2322408730E+00
5 0.1282021290E+02 0.4690699481E+00
6 0.4390437010E+01 0.3604551991E+00
S 3
1 0.1162636186E+02 -0.1149611817E+00
2 0.2716279807E+01 -0.1691174786E+00
3 0.7722183966E+00 0.1145851947E+01
S 1
1 0.2120314975E+00 0.1000000000E+01
S 1
1 0.6390000000E-01 0.1000000000E+01
P 3
1 0.1162636186E+02 0.6757974388E-01
2 0.2716279807E+01 0.3239072959E+00
3 0.7722183966E+00 0.7408951398E+00
P 1
1 0.2120314975E+00 0.1000000000E+01
P 1
1 0.6390000000E-01 0.1000000000E+01
OXYGEN
S 6
1 0.5484671660E+04 0.1831074430E-02
2 0.8252349460E+03 0.1395017220E-01
3 0.1880469580E+03 0.6844507810E-01
4 0.5296450000E+02 0.2327143360E+00
5 0.1689757040E+02 0.4701928980E+00
6 0.5799635340E+01 0.3585208530E+00
S 3
1 0.1553961625E+02 -0.1107775495E+00
2 0.3599933586E+01 -0.1480262627E+00
3 0.1013761750E+01 0.1130767015E+01
S 1
1 0.2700058226E+00 0.1000000000E+01
S 1
1 0.8450000000E-01 0.1000000000E+01
P 3
1 0.1553961625E+02 0.7087426823E-01
2 0.3599933586E+01 0.3397528391E+00
3 0.1013761750E+01 0.7271585773E+00
P 1
1 0.2700058226E+00 0.1000000000E+01
P 1
1 0.8450000000E-01 0.1000000000E+01
FLUORINE
S 6
1 0.7001713090E+04 0.1819616901E-02
2 0.1051366090E+04 0.1391607961E-01
3 0.2392856900E+03 0.6840532453E-01
4 0.6739744530E+02 0.2331857601E+00
5 0.2151995730E+02 0.4712674392E+00
6 0.7403101300E+01 0.3566185462E+00
S 3
1 0.2084795280E+02 -0.1085069751E+00
2 0.4808308340E+01 -0.1464516581E+00
3 0.1344069860E+01 0.1128688581E+01
S 1
1 0.3581513930E+00 0.1000000000E+01
S 1
1 0.1076000000E+00 0.1000000000E+01
P 3
1 0.2084795280E+02 0.7162872424E-01
2 0.4808308340E+01 0.3459121027E+00
3 0.1344069860E+01 0.7224699564E+00
P 1
1 0.3581513930E+00 0.1000000000E+01
P 1
1 0.1076000000E+00 0.1000000000E+01
NEON
S 6
1 0.8425851530E+04 0.1884348050E-02
2 0.1268519400E+04 0.1433689940E-01
3 0.2896214140E+03 0.7010962331E-01
4 0.8185900400E+02 0.2373732660E+00
5 0.2625150790E+02 0.4730071261E+00
6 0.9094720510E+01 0.3484012410E+00
S 3
1 0.2653213100E+02 -0.1071182872E+00
2 0.6101755010E+01 -0.1461638213E+00
3 0.1696271530E+01 0.1127773503E+01
S 1
1 0.4458187000E+00 0.1000000000E+01
S 1
1 0.1300000000E+00 0.1000000000E+01
P 3
1 0.2653213100E+02 0.7190958851E-01
2 0.6101755010E+01 0.3495133720E+00
3 0.1696271530E+01 0.7199405121E+00
P 1
1 0.4458187000E+00 0.1000000000E+01
P 1
1 0.1300000000E+00 0.1000000000E+01
SODIUM
S 6
1 0.9993200000E+04 0.1937659277E-02
2 0.1499890000E+04 0.1480699448E-01
3 0.3419510000E+03 0.7270547288E-01
4 0.9467960000E+02 0.2526289058E+00
5 0.2973450000E+02 0.4932418160E+00
6 0.1000630000E+02 0.3131688832E+00
S 6
1 0.1509630000E+03 -0.3542083504E-02
2 0.3558780000E+02 -0.4395884348E-01
3 0.1116830000E+02 -0.1097521086E+00
4 0.3902010000E+01 0.1873981854E+00
5 0.1381770000E+01 0.6466996397E+00
6 0.4663820000E+00 0.3060583027E+00
S 3
1 0.4979660000E+00 -0.2485031593E+00
2 0.8435290000E-01 -0.1317040844E+00
3 0.6663500000E-01 0.1233520791E+01
S 1
1 0.2595440000E-01 0.1000000000E+01
S 1
1 0.7600000000E-02 0.1000000000E+01
P 6
1 0.1509630000E+03 0.5001659710E-02
2 0.3558780000E+02 0.3551089794E-01
3 0.1116830000E+02 0.1428249917E+00
4 0.3902010000E+01 0.3386199803E+00
5 0.1381770000E+01 0.4515789738E+00
6 0.4663820000E+00 0.2732709841E+00
P 3
1 0.4979660000E+00 -0.2302250043E-01
2 0.8435290000E-01 0.9503590176E+00
3 0.6663500000E-01 0.5985790111E-01
P 1
1 0.2595440000E-01 0.1000000000E+01
P 1
1 0.7600000000E-02 0.1000000000E+01
MAGNESIUM
S 6
1 0.1172280000E+05 0.1977829317E-02
2 0.1759930000E+04 0.1511399478E-01
3 0.4008460000E+03 0.7391077448E-01
4 0.1128070000E+03 0.2491909140E+00
5 0.3599970000E+02 0.4879278316E+00
6 0.1218280000E+02 0.3196618896E+00
S 6
1 0.1891800000E+03 -0.3237170471E-02
2 0.4521190000E+02 -0.4100790597E-01
3 0.1435630000E+02 -0.1126000164E+00
4 0.5138860000E+01 0.1486330216E+00
5 0.1906520000E+01 0.6164970898E+00
6 0.7058870000E+00 0.3648290531E+00
S 3
1 0.9293400000E+00 -0.2122908985E+00
2 0.2690350000E+00 -0.1079854570E+00
3 0.1173790000E+00 0.1175844977E+01
S 1
1 0.4210610000E-01 0.1000000000E+01
S 1
1 0.1460000000E-01 0.1000000000E+01
P 6
1 0.1891800000E+03 0.4928129921E-02
2 0.4521190000E+02 0.3498879944E-01
3 0.1435630000E+02 0.1407249977E+00
4 0.5138860000E+01 0.3336419947E+00
5 0.1906520000E+01 0.4449399929E+00
6 0.7058870000E+00 0.2692539957E+00
P 3
1 0.9293400000E+00 -0.2241918123E-01
2 0.2690350000E+00 0.1922708390E+00
3 0.1173790000E+00 0.8461802916E+00
P 1
1 0.4210610000E-01 0.1000000000E+01
P 1
1 0.1460000000E-01 0.1000000000E+01
ALUMINUM
S 6
1 0.1398310000E+05 0.1942669947E-02
2 0.2098750000E+04 0.1485989959E-01
3 0.4777050000E+03 0.7284939800E-01
4 0.1343600000E+03 0.2468299932E+00
5 0.4287090000E+02 0.4872579866E+00
6 0.1451890000E+02 0.3234959911E+00
S 6
1 0.2396680000E+03 -0.2926190028E-02
2 0.5744190000E+02 -0.3740830036E-01
3 0.1828590000E+02 -0.1144870011E+00
4 0.6599140000E+01 0.1156350011E+00
5 0.2490490000E+01 0.6125950058E+00
6 0.9445450000E+00 0.3937990037E+00
S 3
1 0.1277900000E+01 -0.2276069245E+00
2 0.3975900000E+00 0.1445835873E-02
3 0.1600950000E+00 0.1092794439E+01
S 1
1 0.5565770000E-01 0.1000000000E+01
S 1
1 0.3180000000E-01 0.1000000000E+01
P 6
1 0.2396680000E+03 0.4602845582E-02
2 0.5744190000E+02 0.3319896813E-01
3 0.1828590000E+02 0.1362818692E+00
4 0.6599140000E+01 0.3304756828E+00
5 0.2490490000E+01 0.4491455689E+00
6 0.9445450000E+00 0.2657037450E+00
P 3
1 0.1277900000E+01 -0.1751260189E-01
2 0.3975900000E+00 0.2445330264E+00
3 0.1600950000E+00 0.8049340867E+00
P 1
1 0.5565770000E-01 0.1000000000E+01
P 1
1 0.3180000000E-01 0.1000000000E+01
SILICON
S 6
1 0.1611590000E+05 0.1959480216E-02
2 0.2425580000E+04 0.1492880164E-01
3 0.5538670000E+03 0.7284780801E-01
4 0.1563400000E+03 0.2461300271E+00
5 0.5006830000E+02 0.4859140535E+00
6 0.1701780000E+02 0.3250020358E+00
S 6
1 0.2927180000E+03 -0.2780941415E-02
2 0.6987310000E+02 -0.3571461817E-01
3 0.2233630000E+02 -0.1149850585E+00
4 0.8150390000E+01 0.9356344760E-01
5 0.3134580000E+01 0.6030173068E+00
6 0.1225430000E+01 0.4189592131E+00
S 3
1 0.1727380000E+01 -0.2446310042E+00
2 0.5729220000E+00 0.4315737717E-02
3 0.2221920000E+00 0.1098184508E+01
S 1
1 0.7783690000E-01 0.1000000000E+01
S 1
1 0.3310000000E-01 0.1000000000E+01
P 6
1 0.2927180000E+03 0.4438264521E-02
2 0.6987310000E+02 0.3266793328E-01
3 0.2233630000E+02 0.1347211372E+00
4 0.8150390000E+01 0.3286783348E+00
5 0.3134580000E+01 0.4496404580E+00
6 0.1225430000E+01 0.2613722662E+00
P 3
1 0.1727380000E+01 -0.1779510605E-01
2 0.5729220000E+00 0.2535390863E+00
3 0.2221920000E+00 0.8006692724E+00
P 1
1 0.7783690000E-01 0.1000000000E+01
P 1
1 0.3310000000E-01 0.1000000000E+01
PHOSPHORUS
S 6
1 0.1941330000E+05 0.1851598923E-02
2 0.2909420000E+04 0.1420619174E-01
3 0.6613640000E+03 0.6999945928E-01
4 0.1857590000E+03 0.2400788603E+00
5 0.5919430000E+02 0.4847617180E+00
6 0.2003100000E+02 0.3351998050E+00
S 6
1 0.3394780000E+03 -0.2782170105E-02
2 0.8101010000E+02 -0.3604990135E-01
3 0.2587800000E+02 -0.1166310044E+00
4 0.9452210000E+01 0.9683280364E-01
5 0.3665660000E+01 0.6144180231E+00
6 0.1467460000E+01 0.4037980152E+00
S 3
1 0.2156230000E+01 -0.2529241139E+00
2 0.7489970000E+00 0.3285184468E-01
3 0.2831450000E+00 0.1081254762E+01
S 1
1 0.9983170000E-01 0.1000000000E+01
S 1
1 0.3480000000E-01 0.1000000000E+01
P 6
1 0.3394780000E+03 0.4564616191E-02
2 0.8101010000E+02 0.3369357188E-01
3 0.2587800000E+02 0.1397548834E+00
4 0.9452210000E+01 0.3393617168E+00
5 0.3665660000E+01 0.4509206237E+00
6 0.1467460000E+01 0.2385858009E+00
P 3
1 0.2156230000E+01 -0.1776531273E-01
2 0.7489970000E+00 0.2740581964E+00
3 0.2831450000E+00 0.7854215630E+00
P 1
1 0.9983170000E-01 0.1000000000E+01
P 1
1 0.3480000000E-01 0.1000000000E+01
SULFUR
S 6
1 0.2191710000E+05 0.1869240849E-02
2 0.3301490000E+04 0.1423030646E-01
3 0.7541460000E+03 0.6969623166E-01
4 0.2127110000E+03 0.2384871083E+00
5 0.6798960000E+02 0.4833072195E+00
6 0.2305150000E+02 0.3380741536E+00
S 6
1 0.4237350000E+03 -0.2376770499E-02
2 0.1007100000E+03 -0.3169300665E-01
3 0.3215990000E+02 -0.1133170238E+00
4 0.1180790000E+02 0.5609001177E-01
5 0.4631100000E+01 0.5922551243E+00
6 0.1870250000E+01 0.4550060955E+00
S 3
1 0.2615840000E+01 -0.2503731142E+00
2 0.9221670000E+00 0.6695676310E-01
3 0.3412870000E+00 0.1054506269E+01
S 1
1 0.1171670000E+00 0.1000000000E+01
S 1
1 0.4050000000E-01 0.1000000000E+01
P 6
1 0.4237350000E+03 0.4061009982E-02
2 0.1007100000E+03 0.3068129986E-01
3 0.3215990000E+02 0.1304519994E+00
4 0.1180790000E+02 0.3272049985E+00
5 0.4631100000E+01 0.4528509980E+00
6 0.1870250000E+01 0.2560419989E+00
P 3
1 0.2615840000E+01 -0.1451048955E-01
2 0.9221670000E+00 0.3102627765E+00
3 0.3412870000E+00 0.7544824565E+00
P 1
1 0.1171670000E+00 0.1000000000E+01
P 1
1 0.4050000000E-01 0.1000000000E+01
CHLORINE
S 6
1 0.2518010000E+05 0.1832959848E-02
2 0.3780350000E+04 0.1403419883E-01
3 0.8604740000E+03 0.6909739426E-01
4 0.2421450000E+03 0.2374519803E+00
5 0.7733490000E+02 0.4830339599E+00
6 0.2624700000E+02 0.3398559718E+00
S 6
1 0.4917650000E+03 -0.2297391417E-02
2 0.1169840000E+03 -0.3071371894E-01
3 0.3741530000E+02 -0.1125280694E+00
4 0.1378340000E+02 0.4501632776E-01
5 0.5452150000E+01 0.5893533634E+00
6 0.2225880000E+01 0.4652062868E+00
S 3
1 0.3186490000E+01 -0.2518280280E+00
2 0.1144270000E+01 0.6158925141E-01
3 0.4203770000E+00 0.1060184328E+01
S 1
1 0.1426570000E+00 0.1000000000E+01
S 1
1 0.4830000000E-01 0.1000000000E+01
P 6
1 0.4917650000E+03 0.3989400879E-02
2 0.1169840000E+03 0.3031770668E-01
3 0.3741530000E+02 0.1298800286E+00
4 0.1378340000E+02 0.3279510723E+00
5 0.5452150000E+01 0.4535271000E+00
6 0.2225880000E+01 0.2521540556E+00
P 3
1 0.3186490000E+01 -0.1429931472E-01
2 0.1144270000E+01 0.3235723331E+00
3 0.4203770000E+00 0.7435077653E+00
P 1
1 0.1426570000E+00 0.1000000000E+01
P 1
1 0.4830000000E-01 0.1000000000E+01
ARGON
S 6
1 0.2834830000E+05 0.1825260192E-02
2 0.4257620000E+04 0.1396860147E-01
3 0.9698570000E+03 0.6870730723E-01
4 0.2732630000E+03 0.2362040249E+00
5 0.8736950000E+02 0.4822140508E+00
6 0.2968670000E+02 0.3420430360E+00
S 6
1 0.5758910000E+03 -0.2159720895E-02
2 0.1368160000E+03 -0.2907751206E-01
3 0.4380980000E+02 -0.1108270460E+00
4 0.1620940000E+02 0.2769991148E-01
5 0.6460840000E+01 0.5776132395E+00
6 0.2651140000E+01 0.4886882026E+00
S 3
1 0.3860280000E+01 -0.2555929604E+00
2 0.1413730000E+01 0.3780674206E-01
3 0.5166460000E+00 0.1080564060E+01
S 1
1 0.1738880000E+00 0.1000000000E+01
S 1
1 0.6000000000E-01 0.1000000000E+01
P 6
1 0.5758910000E+03 0.3806649842E-02
2 0.1368160000E+03 0.2923049879E-01
3 0.4380980000E+02 0.1264669948E+00
4 0.1620940000E+02 0.3235099866E+00
5 0.6460840000E+01 0.4548959811E+00
6 0.2651140000E+01 0.2566299894E+00
P 3
1 0.3860280000E+01 -0.1591969040E-01
2 0.1413730000E+01 0.3246458042E+00
3 0.5166460000E+00 0.7439895512E+00
P 1
1 0.1738880000E+00 0.1000000000E+01
P 1
1 0.6000000000E-01 0.1000000000E+01
$END

579
basis/6-31++g_star
View File

@ -1,579 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-31++G*
! Description: 6-31G + diffuse functions on all atoms, polarization on
! heavy atoms
! Role: orbital
! Version: 1 (Data from Gaussian 09/GAMESS)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 0.1873113696E+02 0.3349460434E-01
2 0.2825394365E+01 0.2347269535E+00
3 0.6401216923E+00 0.8137573261E+00
S 1
1 0.1612777588E+00 1.0000000
S 1
1 0.3600000000E-01 0.1000000000E+01
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
S 1
1 0.8600000000E-01 0.1000000000E+01
LITHIUM
S 6
1 0.6424189150E+03 0.2142607810E-02
2 0.9679851530E+02 0.1620887150E-01
3 0.2209112120E+02 0.7731557250E-01
4 0.6201070250E+01 0.2457860520E+00
5 0.1935117680E+01 0.4701890040E+00
6 0.6367357890E+00 0.3454708450E+00
S 3
1 0.2324918408E+01 -0.3509174574E-01
2 0.6324303556E+00 -0.1912328431E+00
3 0.7905343475E-01 0.1083987795E+01
S 1
1 0.3596197175E-01 0.1000000000E+01
S 1
1 0.7400000000E-02 0.1000000000E+01
P 3
1 0.2324918408E+01 0.8941508043E-02
2 0.6324303556E+00 0.1410094640E+00
3 0.7905343475E-01 0.9453636953E+00
P 1
1 0.3596197175E-01 0.1000000000E+01
P 1
1 0.7400000000E-02 0.1000000000E+01
D 1
1 0.2000000000E+00 1.0000000
BERYLLIUM
S 6
1 0.1264585690E+04 0.1944757590E-02
2 0.1899368060E+03 0.1483505200E-01
3 0.4315908900E+02 0.7209054629E-01
4 0.1209866270E+02 0.2371541500E+00
5 0.3806323220E+01 0.4691986519E+00
6 0.1272890300E+01 0.3565202279E+00
S 3
1 0.3196463098E+01 -0.1126487285E+00
2 0.7478133038E+00 -0.2295064079E+00
3 0.2199663302E+00 0.1186916764E+01
S 1
1 0.8230990070E-01 0.1000000000E+01
S 1
1 0.2070000000E-01 0.1000000000E+01
P 3
1 0.3196463098E+01 0.5598019980E-01
2 0.7478133038E+00 0.2615506110E+00
3 0.2199663302E+00 0.7939723389E+00
P 1
1 0.8230990070E-01 0.1000000000E+01
P 1
1 0.2070000000E-01 0.1000000000E+01
D 1
1 0.4000000000E+00 1.0000000
BORON
S 6
1 0.2068882250E+04 0.1866274590E-02
2 0.3106495700E+03 0.1425148170E-01
3 0.7068303300E+02 0.6955161850E-01
4 0.1986108030E+02 0.2325729330E+00
5 0.6299304840E+01 0.4670787120E+00
6 0.2127026970E+01 0.3634314400E+00
S 3
1 0.4727971071E+01 -0.1303937974E+00
2 0.1190337736E+01 -0.1307889514E+00
3 0.3594116829E+00 0.1130944484E+01
S 1
1 0.1267512469E+00 0.1000000000E+01
S 1
1 0.3150000000E-01 0.1000000000E+01
P 3
1 0.4727971071E+01 0.7459757992E-01
2 0.1190337736E+01 0.3078466771E+00
3 0.3594116829E+00 0.7434568342E+00
P 1
1 0.1267512469E+00 0.1000000000E+01
P 1
1 0.3150000000E-01 0.1000000000E+01
D 1
1 0.6000000000E+00 1.0000000
CARBON
S 6
1 0.3047524880E+04 0.1834737132E-02
2 0.4573695180E+03 0.1403732281E-01
3 0.1039486850E+03 0.6884262226E-01
4 0.2921015530E+02 0.2321844432E+00
5 0.9286662960E+01 0.4679413484E+00
6 0.3163926960E+01 0.3623119853E+00
S 3
1 0.7868272350E+01 -0.1193324198E+00
2 0.1881288540E+01 -0.1608541517E+00
3 0.5442492580E+00 0.1143456438E+01
S 1
1 0.1687144782E+00 0.1000000000E+01
S 1
1 0.4380000000E-01 0.1000000000E+01
P 3
1 0.7868272350E+01 0.6899906659E-01
2 0.1881288540E+01 0.3164239610E+00
3 0.5442492580E+00 0.7443082909E+00
P 1
1 0.1687144782E+00 0.1000000000E+01
P 1
1 0.4380000000E-01 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
NITROGEN
S 6
1 0.4173511460E+04 0.1834772160E-02
2 0.6274579110E+03 0.1399462700E-01
3 0.1429020930E+03 0.6858655181E-01
4 0.4023432930E+02 0.2322408730E+00
5 0.1282021290E+02 0.4690699481E+00
6 0.4390437010E+01 0.3604551991E+00
S 3
1 0.1162636186E+02 -0.1149611817E+00
2 0.2716279807E+01 -0.1691174786E+00
3 0.7722183966E+00 0.1145851947E+01
S 1
1 0.2120314975E+00 0.1000000000E+01
S 1
1 0.6390000000E-01 0.1000000000E+01
P 3
1 0.1162636186E+02 0.6757974388E-01
2 0.2716279807E+01 0.3239072959E+00
3 0.7722183966E+00 0.7408951398E+00
P 1
1 0.2120314975E+00 0.1000000000E+01
P 1
1 0.6390000000E-01 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
OXYGEN
S 6
1 0.5484671660E+04 0.1831074430E-02
2 0.8252349460E+03 0.1395017220E-01
3 0.1880469580E+03 0.6844507810E-01
4 0.5296450000E+02 0.2327143360E+00
5 0.1689757040E+02 0.4701928980E+00
6 0.5799635340E+01 0.3585208530E+00
S 3
1 0.1553961625E+02 -0.1107775495E+00
2 0.3599933586E+01 -0.1480262627E+00
3 0.1013761750E+01 0.1130767015E+01
S 1
1 0.2700058226E+00 0.1000000000E+01
S 1
1 0.8450000000E-01 0.1000000000E+01
P 3
1 0.1553961625E+02 0.7087426823E-01
2 0.3599933586E+01 0.3397528391E+00
3 0.1013761750E+01 0.7271585773E+00
P 1
1 0.2700058226E+00 0.1000000000E+01
P 1
1 0.8450000000E-01 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
FLUORINE
S 6
1 0.7001713090E+04 0.1819616901E-02
2 0.1051366090E+04 0.1391607961E-01
3 0.2392856900E+03 0.6840532453E-01
4 0.6739744530E+02 0.2331857601E+00
5 0.2151995730E+02 0.4712674392E+00
6 0.7403101300E+01 0.3566185462E+00
S 3
1 0.2084795280E+02 -0.1085069751E+00
2 0.4808308340E+01 -0.1464516581E+00
3 0.1344069860E+01 0.1128688581E+01
S 1
1 0.3581513930E+00 0.1000000000E+01
S 1
1 0.1076000000E+00 0.1000000000E+01
P 3
1 0.2084795280E+02 0.7162872424E-01
2 0.4808308340E+01 0.3459121027E+00
3 0.1344069860E+01 0.7224699564E+00
P 1
1 0.3581513930E+00 0.1000000000E+01
P 1
1 0.1076000000E+00 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
NEON
S 6
1 0.8425851530E+04 0.1884348050E-02
2 0.1268519400E+04 0.1433689940E-01
3 0.2896214140E+03 0.7010962331E-01
4 0.8185900400E+02 0.2373732660E+00
5 0.2625150790E+02 0.4730071261E+00
6 0.9094720510E+01 0.3484012410E+00
S 3
1 0.2653213100E+02 -0.1071182872E+00
2 0.6101755010E+01 -0.1461638213E+00
3 0.1696271530E+01 0.1127773503E+01
S 1
1 0.4458187000E+00 0.1000000000E+01
S 1
1 0.1300000000E+00 0.1000000000E+01
P 3
1 0.2653213100E+02 0.7190958851E-01
2 0.6101755010E+01 0.3495133720E+00
3 0.1696271530E+01 0.7199405121E+00
P 1
1 0.4458187000E+00 0.1000000000E+01
P 1
1 0.1300000000E+00 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
SODIUM
S 6
1 0.9993200000E+04 0.1937659277E-02
2 0.1499890000E+04 0.1480699448E-01
3 0.3419510000E+03 0.7270547288E-01
4 0.9467960000E+02 0.2526289058E+00
5 0.2973450000E+02 0.4932418160E+00
6 0.1000630000E+02 0.3131688832E+00
S 6
1 0.1509630000E+03 -0.3542083504E-02
2 0.3558780000E+02 -0.4395884348E-01
3 0.1116830000E+02 -0.1097521086E+00
4 0.3902010000E+01 0.1873981854E+00
5 0.1381770000E+01 0.6466996397E+00
6 0.4663820000E+00 0.3060583027E+00
S 3
1 0.4979660000E+00 -0.2485031593E+00
2 0.8435290000E-01 -0.1317040844E+00
3 0.6663500000E-01 0.1233520791E+01
S 1
1 0.2595440000E-01 0.1000000000E+01
S 1
1 0.7600000000E-02 0.1000000000E+01
P 6
1 0.1509630000E+03 0.5001659710E-02
2 0.3558780000E+02 0.3551089794E-01
3 0.1116830000E+02 0.1428249917E+00
4 0.3902010000E+01 0.3386199803E+00
5 0.1381770000E+01 0.4515789738E+00
6 0.4663820000E+00 0.2732709841E+00
P 3
1 0.4979660000E+00 -0.2302250043E-01
2 0.8435290000E-01 0.9503590176E+00
3 0.6663500000E-01 0.5985790111E-01
P 1
1 0.2595440000E-01 0.1000000000E+01
P 1
1 0.7600000000E-02 0.1000000000E+01
D 1
1 0.1750000000E+00 1.0000000
MAGNESIUM
S 6
1 0.1172280000E+05 0.1977829317E-02
2 0.1759930000E+04 0.1511399478E-01
3 0.4008460000E+03 0.7391077448E-01
4 0.1128070000E+03 0.2491909140E+00
5 0.3599970000E+02 0.4879278316E+00
6 0.1218280000E+02 0.3196618896E+00
S 6
1 0.1891800000E+03 -0.3237170471E-02
2 0.4521190000E+02 -0.4100790597E-01
3 0.1435630000E+02 -0.1126000164E+00
4 0.5138860000E+01 0.1486330216E+00
5 0.1906520000E+01 0.6164970898E+00
6 0.7058870000E+00 0.3648290531E+00
S 3
1 0.9293400000E+00 -0.2122908985E+00
2 0.2690350000E+00 -0.1079854570E+00
3 0.1173790000E+00 0.1175844977E+01
S 1
1 0.4210610000E-01 0.1000000000E+01
S 1
1 0.1460000000E-01 0.1000000000E+01
P 6
1 0.1891800000E+03 0.4928129921E-02
2 0.4521190000E+02 0.3498879944E-01
3 0.1435630000E+02 0.1407249977E+00
4 0.5138860000E+01 0.3336419947E+00
5 0.1906520000E+01 0.4449399929E+00
6 0.7058870000E+00 0.2692539957E+00
P 3
1 0.9293400000E+00 -0.2241918123E-01
2 0.2690350000E+00 0.1922708390E+00
3 0.1173790000E+00 0.8461802916E+00
P 1
1 0.4210610000E-01 0.1000000000E+01
P 1
1 0.1460000000E-01 0.1000000000E+01
D 1
1 0.1750000000E+00 1.0000000
ALUMINUM
S 6
1 0.1398310000E+05 0.1942669947E-02
2 0.2098750000E+04 0.1485989959E-01
3 0.4777050000E+03 0.7284939800E-01
4 0.1343600000E+03 0.2468299932E+00
5 0.4287090000E+02 0.4872579866E+00
6 0.1451890000E+02 0.3234959911E+00
S 6
1 0.2396680000E+03 -0.2926190028E-02
2 0.5744190000E+02 -0.3740830036E-01
3 0.1828590000E+02 -0.1144870011E+00
4 0.6599140000E+01 0.1156350011E+00
5 0.2490490000E+01 0.6125950058E+00
6 0.9445450000E+00 0.3937990037E+00
S 3
1 0.1277900000E+01 -0.2276069245E+00
2 0.3975900000E+00 0.1445835873E-02
3 0.1600950000E+00 0.1092794439E+01
S 1
1 0.5565770000E-01 0.1000000000E+01
S 1
1 0.3180000000E-01 0.1000000000E+01
P 6
1 0.2396680000E+03 0.4602845582E-02
2 0.5744190000E+02 0.3319896813E-01
3 0.1828590000E+02 0.1362818692E+00
4 0.6599140000E+01 0.3304756828E+00
5 0.2490490000E+01 0.4491455689E+00
6 0.9445450000E+00 0.2657037450E+00
P 3
1 0.1277900000E+01 -0.1751260189E-01
2 0.3975900000E+00 0.2445330264E+00
3 0.1600950000E+00 0.8049340867E+00
P 1
1 0.5565770000E-01 0.1000000000E+01
P 1
1 0.3180000000E-01 0.1000000000E+01
D 1
1 0.3250000000E+00 1.0000000
SILICON
S 6
1 0.1611590000E+05 0.1959480216E-02
2 0.2425580000E+04 0.1492880164E-01
3 0.5538670000E+03 0.7284780801E-01
4 0.1563400000E+03 0.2461300271E+00
5 0.5006830000E+02 0.4859140535E+00
6 0.1701780000E+02 0.3250020358E+00
S 6
1 0.2927180000E+03 -0.2780941415E-02
2 0.6987310000E+02 -0.3571461817E-01
3 0.2233630000E+02 -0.1149850585E+00
4 0.8150390000E+01 0.9356344760E-01
5 0.3134580000E+01 0.6030173068E+00
6 0.1225430000E+01 0.4189592131E+00
S 3
1 0.1727380000E+01 -0.2446310042E+00
2 0.5729220000E+00 0.4315737717E-02
3 0.2221920000E+00 0.1098184508E+01
S 1
1 0.7783690000E-01 0.1000000000E+01
S 1
1 0.3310000000E-01 0.1000000000E+01
P 6
1 0.2927180000E+03 0.4438264521E-02
2 0.6987310000E+02 0.3266793328E-01
3 0.2233630000E+02 0.1347211372E+00
4 0.8150390000E+01 0.3286783348E+00
5 0.3134580000E+01 0.4496404580E+00
6 0.1225430000E+01 0.2613722662E+00
P 3
1 0.1727380000E+01 -0.1779510605E-01
2 0.5729220000E+00 0.2535390863E+00
3 0.2221920000E+00 0.8006692724E+00
P 1
1 0.7783690000E-01 0.1000000000E+01
P 1
1 0.3310000000E-01 0.1000000000E+01
D 1
1 0.4500000000E+00 1.0000000
PHOSPHORUS
S 6
1 0.1941330000E+05 0.1851598923E-02
2 0.2909420000E+04 0.1420619174E-01
3 0.6613640000E+03 0.6999945928E-01
4 0.1857590000E+03 0.2400788603E+00
5 0.5919430000E+02 0.4847617180E+00
6 0.2003100000E+02 0.3351998050E+00
S 6
1 0.3394780000E+03 -0.2782170105E-02
2 0.8101010000E+02 -0.3604990135E-01
3 0.2587800000E+02 -0.1166310044E+00
4 0.9452210000E+01 0.9683280364E-01
5 0.3665660000E+01 0.6144180231E+00
6 0.1467460000E+01 0.4037980152E+00
S 3
1 0.2156230000E+01 -0.2529241139E+00
2 0.7489970000E+00 0.3285184468E-01
3 0.2831450000E+00 0.1081254762E+01
S 1
1 0.9983170000E-01 0.1000000000E+01
S 1
1 0.3480000000E-01 0.1000000000E+01
P 6
1 0.3394780000E+03 0.4564616191E-02
2 0.8101010000E+02 0.3369357188E-01
3 0.2587800000E+02 0.1397548834E+00
4 0.9452210000E+01 0.3393617168E+00
5 0.3665660000E+01 0.4509206237E+00
6 0.1467460000E+01 0.2385858009E+00
P 3
1 0.2156230000E+01 -0.1776531273E-01
2 0.7489970000E+00 0.2740581964E+00
3 0.2831450000E+00 0.7854215630E+00
P 1
1 0.9983170000E-01 0.1000000000E+01
P 1
1 0.3480000000E-01 0.1000000000E+01
D 1
1 0.5500000000E+00 1.0000000
SULFUR
S 6
1 0.2191710000E+05 0.1869240849E-02
2 0.3301490000E+04 0.1423030646E-01
3 0.7541460000E+03 0.6969623166E-01
4 0.2127110000E+03 0.2384871083E+00
5 0.6798960000E+02 0.4833072195E+00
6 0.2305150000E+02 0.3380741536E+00
S 6
1 0.4237350000E+03 -0.2376770499E-02
2 0.1007100000E+03 -0.3169300665E-01
3 0.3215990000E+02 -0.1133170238E+00
4 0.1180790000E+02 0.5609001177E-01
5 0.4631100000E+01 0.5922551243E+00
6 0.1870250000E+01 0.4550060955E+00
S 3
1 0.2615840000E+01 -0.2503731142E+00
2 0.9221670000E+00 0.6695676310E-01
3 0.3412870000E+00 0.1054506269E+01
S 1
1 0.1171670000E+00 0.1000000000E+01
S 1
1 0.4050000000E-01 0.1000000000E+01
P 6
1 0.4237350000E+03 0.4061009982E-02
2 0.1007100000E+03 0.3068129986E-01
3 0.3215990000E+02 0.1304519994E+00
4 0.1180790000E+02 0.3272049985E+00
5 0.4631100000E+01 0.4528509980E+00
6 0.1870250000E+01 0.2560419989E+00
P 3
1 0.2615840000E+01 -0.1451048955E-01
2 0.9221670000E+00 0.3102627765E+00
3 0.3412870000E+00 0.7544824565E+00
P 1
1 0.1171670000E+00 0.1000000000E+01
P 1
1 0.4050000000E-01 0.1000000000E+01
D 1
1 0.6500000000E+00 1.0000000
CHLORINE
S 6
1 0.2518010000E+05 0.1832959848E-02
2 0.3780350000E+04 0.1403419883E-01
3 0.8604740000E+03 0.6909739426E-01
4 0.2421450000E+03 0.2374519803E+00
5 0.7733490000E+02 0.4830339599E+00
6 0.2624700000E+02 0.3398559718E+00
S 6
1 0.4917650000E+03 -0.2297391417E-02
2 0.1169840000E+03 -0.3071371894E-01
3 0.3741530000E+02 -0.1125280694E+00
4 0.1378340000E+02 0.4501632776E-01
5 0.5452150000E+01 0.5893533634E+00
6 0.2225880000E+01 0.4652062868E+00
S 3
1 0.3186490000E+01 -0.2518280280E+00
2 0.1144270000E+01 0.6158925141E-01
3 0.4203770000E+00 0.1060184328E+01
S 1
1 0.1426570000E+00 0.1000000000E+01
S 1
1 0.4830000000E-01 0.1000000000E+01
P 6
1 0.4917650000E+03 0.3989400879E-02
2 0.1169840000E+03 0.3031770668E-01
3 0.3741530000E+02 0.1298800286E+00
4 0.1378340000E+02 0.3279510723E+00
5 0.5452150000E+01 0.4535271000E+00
6 0.2225880000E+01 0.2521540556E+00
P 3
1 0.3186490000E+01 -0.1429931472E-01
2 0.1144270000E+01 0.3235723331E+00
3 0.4203770000E+00 0.7435077653E+00
P 1
1 0.1426570000E+00 0.1000000000E+01
P 1
1 0.4830000000E-01 0.1000000000E+01
D 1
1 0.7500000000E+00 1.0000000
ARGON
S 6
1 0.2834830000E+05 0.1825260192E-02
2 0.4257620000E+04 0.1396860147E-01
3 0.9698570000E+03 0.6870730723E-01
4 0.2732630000E+03 0.2362040249E+00
5 0.8736950000E+02 0.4822140508E+00
6 0.2968670000E+02 0.3420430360E+00
S 6
1 0.5758910000E+03 -0.2159720895E-02
2 0.1368160000E+03 -0.2907751206E-01
3 0.4380980000E+02 -0.1108270460E+00
4 0.1620940000E+02 0.2769991148E-01
5 0.6460840000E+01 0.5776132395E+00
6 0.2651140000E+01 0.4886882026E+00
S 3
1 0.3860280000E+01 -0.2555929604E+00
2 0.1413730000E+01 0.3780674206E-01
3 0.5166460000E+00 0.1080564060E+01
S 1
1 0.1738880000E+00 0.1000000000E+01
S 1
1 0.6000000000E-01 0.1000000000E+01
P 6
1 0.5758910000E+03 0.3806649842E-02
2 0.1368160000E+03 0.2923049879E-01
3 0.4380980000E+02 0.1264669948E+00
4 0.1620940000E+02 0.3235099866E+00
5 0.6460840000E+01 0.4548959811E+00
6 0.2651140000E+01 0.2566299894E+00
P 3
1 0.3860280000E+01 -0.1591969040E-01
2 0.1413730000E+01 0.3246458042E+00
3 0.5166460000E+00 0.7439895512E+00
P 1
1 0.1738880000E+00 0.1000000000E+01
P 1
1 0.6000000000E-01 0.1000000000E+01
D 1
1 0.8500000000E+00 1.0000000
$END

582
basis/6-31++g_star_star
View File

@ -1,582 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-31++G**
! Description: 6-31G + diffuse and polarization functions on all atoms
! Role: orbital
! Version: 1 (Data from Gaussian 09/GAMESS)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 0.1873113696E+02 0.3349460434E-01
2 0.2825394365E+01 0.2347269535E+00
3 0.6401216923E+00 0.8137573261E+00
S 1
1 0.1612777588E+00 1.0000000
S 1
1 0.3600000000E-01 0.1000000000E+01
P 1
1 0.1100000000E+01 1.0000000
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
S 1
1 0.8600000000E-01 0.1000000000E+01
P 1
1 0.1100000000E+01 1.0000000
LITHIUM
S 6
1 0.6424189150E+03 0.2142607810E-02
2 0.9679851530E+02 0.1620887150E-01
3 0.2209112120E+02 0.7731557250E-01
4 0.6201070250E+01 0.2457860520E+00
5 0.1935117680E+01 0.4701890040E+00
6 0.6367357890E+00 0.3454708450E+00
S 3
1 0.2324918408E+01 -0.3509174574E-01
2 0.6324303556E+00 -0.1912328431E+00
3 0.7905343475E-01 0.1083987795E+01
S 1
1 0.3596197175E-01 0.1000000000E+01
S 1
1 0.7400000000E-02 0.1000000000E+01
P 3
1 0.2324918408E+01 0.8941508043E-02
2 0.6324303556E+00 0.1410094640E+00
3 0.7905343475E-01 0.9453636953E+00
P 1
1 0.3596197175E-01 0.1000000000E+01
P 1
1 0.7400000000E-02 0.1000000000E+01
D 1
1 0.2000000000E+00 1.0000000
BERYLLIUM
S 6
1 0.1264585690E+04 0.1944757590E-02
2 0.1899368060E+03 0.1483505200E-01
3 0.4315908900E+02 0.7209054629E-01
4 0.1209866270E+02 0.2371541500E+00
5 0.3806323220E+01 0.4691986519E+00
6 0.1272890300E+01 0.3565202279E+00
S 3
1 0.3196463098E+01 -0.1126487285E+00
2 0.7478133038E+00 -0.2295064079E+00
3 0.2199663302E+00 0.1186916764E+01
S 1
1 0.8230990070E-01 0.1000000000E+01
S 1
1 0.2070000000E-01 0.1000000000E+01
P 3
1 0.3196463098E+01 0.5598019980E-01
2 0.7478133038E+00 0.2615506110E+00
3 0.2199663302E+00 0.7939723389E+00
P 1
1 0.8230990070E-01 0.1000000000E+01
P 1
1 0.2070000000E-01 0.1000000000E+01
D 1
1 0.4000000000E+00 1.0000000
BORON
S 6
1 0.2068882250E+04 0.1866274590E-02
2 0.3106495700E+03 0.1425148170E-01
3 0.7068303300E+02 0.6955161850E-01
4 0.1986108030E+02 0.2325729330E+00
5 0.6299304840E+01 0.4670787120E+00
6 0.2127026970E+01 0.3634314400E+00
S 3
1 0.4727971071E+01 -0.1303937974E+00
2 0.1190337736E+01 -0.1307889514E+00
3 0.3594116829E+00 0.1130944484E+01
S 1
1 0.1267512469E+00 0.1000000000E+01
S 1
1 0.3150000000E-01 0.1000000000E+01
P 3
1 0.4727971071E+01 0.7459757992E-01
2 0.1190337736E+01 0.3078466771E+00
3 0.3594116829E+00 0.7434568342E+00
P 1
1 0.1267512469E+00 0.1000000000E+01
P 1
1 0.3150000000E-01 0.1000000000E+01
D 1
1 0.6000000000E+00 1.0000000
CARBON
S 6
1 0.3047524880E+04 0.1834737132E-02
2 0.4573695180E+03 0.1403732281E-01
3 0.1039486850E+03 0.6884262226E-01
4 0.2921015530E+02 0.2321844432E+00
5 0.9286662960E+01 0.4679413484E+00
6 0.3163926960E+01 0.3623119853E+00
S 3
1 0.7868272350E+01 -0.1193324198E+00
2 0.1881288540E+01 -0.1608541517E+00
3 0.5442492580E+00 0.1143456438E+01
S 1
1 0.1687144782E+00 0.1000000000E+01
S 1
1 0.4380000000E-01 0.1000000000E+01
P 3
1 0.7868272350E+01 0.6899906659E-01
2 0.1881288540E+01 0.3164239610E+00
3 0.5442492580E+00 0.7443082909E+00
P 1
1 0.1687144782E+00 0.1000000000E+01
P 1
1 0.4380000000E-01 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
NITROGEN
S 6
1 0.4173511460E+04 0.1834772160E-02
2 0.6274579110E+03 0.1399462700E-01
3 0.1429020930E+03 0.6858655181E-01
4 0.4023432930E+02 0.2322408730E+00
5 0.1282021290E+02 0.4690699481E+00
6 0.4390437010E+01 0.3604551991E+00
S 3
1 0.1162636186E+02 -0.1149611817E+00
2 0.2716279807E+01 -0.1691174786E+00
3 0.7722183966E+00 0.1145851947E+01
S 1
1 0.2120314975E+00 0.1000000000E+01
S 1
1 0.6390000000E-01 0.1000000000E+01
P 3
1 0.1162636186E+02 0.6757974388E-01
2 0.2716279807E+01 0.3239072959E+00
3 0.7722183966E+00 0.7408951398E+00
P 1
1 0.2120314975E+00 0.1000000000E+01
P 1
1 0.6390000000E-01 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
OXYGEN
S 6
1 0.5484671660E+04 0.1831074430E-02
2 0.8252349460E+03 0.1395017220E-01
3 0.1880469580E+03 0.6844507810E-01
4 0.5296450000E+02 0.2327143360E+00
5 0.1689757040E+02 0.4701928980E+00
6 0.5799635340E+01 0.3585208530E+00
S 3
1 0.1553961625E+02 -0.1107775495E+00
2 0.3599933586E+01 -0.1480262627E+00
3 0.1013761750E+01 0.1130767015E+01
S 1
1 0.2700058226E+00 0.1000000000E+01
S 1
1 0.8450000000E-01 0.1000000000E+01
P 3
1 0.1553961625E+02 0.7087426823E-01
2 0.3599933586E+01 0.3397528391E+00
3 0.1013761750E+01 0.7271585773E+00
P 1
1 0.2700058226E+00 0.1000000000E+01
P 1
1 0.8450000000E-01 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
FLUORINE
S 6
1 0.7001713090E+04 0.1819616901E-02
2 0.1051366090E+04 0.1391607961E-01
3 0.2392856900E+03 0.6840532453E-01
4 0.6739744530E+02 0.2331857601E+00
5 0.2151995730E+02 0.4712674392E+00
6 0.7403101300E+01 0.3566185462E+00
S 3
1 0.2084795280E+02 -0.1085069751E+00
2 0.4808308340E+01 -0.1464516581E+00
3 0.1344069860E+01 0.1128688581E+01
S 1
1 0.3581513930E+00 0.1000000000E+01
S 1
1 0.1076000000E+00 0.1000000000E+01
P 3
1 0.2084795280E+02 0.7162872424E-01
2 0.4808308340E+01 0.3459121027E+00
3 0.1344069860E+01 0.7224699564E+00
P 1
1 0.3581513930E+00 0.1000000000E+01
P 1
1 0.1076000000E+00 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
NEON
S 6
1 0.8425851530E+04 0.1884348050E-02
2 0.1268519400E+04 0.1433689940E-01
3 0.2896214140E+03 0.7010962331E-01
4 0.8185900400E+02 0.2373732660E+00
5 0.2625150790E+02 0.4730071261E+00
6 0.9094720510E+01 0.3484012410E+00
S 3
1 0.2653213100E+02 -0.1071182872E+00
2 0.6101755010E+01 -0.1461638213E+00
3 0.1696271530E+01 0.1127773503E+01
S 1
1 0.4458187000E+00 0.1000000000E+01
S 1
1 0.1300000000E+00 0.1000000000E+01
P 3
1 0.2653213100E+02 0.7190958851E-01
2 0.6101755010E+01 0.3495133720E+00
3 0.1696271530E+01 0.7199405121E+00
P 1
1 0.4458187000E+00 0.1000000000E+01
P 1
1 0.1300000000E+00 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
SODIUM
S 6
1 0.9993200000E+04 0.1937659277E-02
2 0.1499890000E+04 0.1480699448E-01
3 0.3419510000E+03 0.7270547288E-01
4 0.9467960000E+02 0.2526289058E+00
5 0.2973450000E+02 0.4932418160E+00
6 0.1000630000E+02 0.3131688832E+00
S 6
1 0.1509630000E+03 -0.3542083504E-02
2 0.3558780000E+02 -0.4395884348E-01
3 0.1116830000E+02 -0.1097521086E+00
4 0.3902010000E+01 0.1873981854E+00
5 0.1381770000E+01 0.6466996397E+00
6 0.4663820000E+00 0.3060583027E+00
S 3
1 0.4979660000E+00 -0.2485031593E+00
2 0.8435290000E-01 -0.1317040844E+00
3 0.6663500000E-01 0.1233520791E+01
S 1
1 0.2595440000E-01 0.1000000000E+01
S 1
1 0.7600000000E-02 0.1000000000E+01
P 6
1 0.1509630000E+03 0.5001659710E-02
2 0.3558780000E+02 0.3551089794E-01
3 0.1116830000E+02 0.1428249917E+00
4 0.3902010000E+01 0.3386199803E+00
5 0.1381770000E+01 0.4515789738E+00
6 0.4663820000E+00 0.2732709841E+00
P 3
1 0.4979660000E+00 -0.2302250043E-01
2 0.8435290000E-01 0.9503590176E+00
3 0.6663500000E-01 0.5985790111E-01
P 1
1 0.2595440000E-01 0.1000000000E+01
P 1
1 0.7600000000E-02 0.1000000000E+01
D 1
1 0.1750000000E+00 1.0000000
MAGNESIUM
S 6
1 0.1172280000E+05 0.1977829317E-02
2 0.1759930000E+04 0.1511399478E-01
3 0.4008460000E+03 0.7391077448E-01
4 0.1128070000E+03 0.2491909140E+00
5 0.3599970000E+02 0.4879278316E+00
6 0.1218280000E+02 0.3196618896E+00
S 6
1 0.1891800000E+03 -0.3237170471E-02
2 0.4521190000E+02 -0.4100790597E-01
3 0.1435630000E+02 -0.1126000164E+00
4 0.5138860000E+01 0.1486330216E+00
5 0.1906520000E+01 0.6164970898E+00
6 0.7058870000E+00 0.3648290531E+00
S 3
1 0.9293400000E+00 -0.2122908985E+00
2 0.2690350000E+00 -0.1079854570E+00
3 0.1173790000E+00 0.1175844977E+01
S 1
1 0.4210610000E-01 0.1000000000E+01
S 1
1 0.1460000000E-01 0.1000000000E+01
P 6
1 0.1891800000E+03 0.4928129921E-02
2 0.4521190000E+02 0.3498879944E-01
3 0.1435630000E+02 0.1407249977E+00
4 0.5138860000E+01 0.3336419947E+00
5 0.1906520000E+01 0.4449399929E+00
6 0.7058870000E+00 0.2692539957E+00
P 3
1 0.9293400000E+00 -0.2241918123E-01
2 0.2690350000E+00 0.1922708390E+00
3 0.1173790000E+00 0.8461802916E+00
P 1
1 0.4210610000E-01 0.1000000000E+01
P 1
1 0.1460000000E-01 0.1000000000E+01
D 1
1 0.1750000000E+00 1.0000000
ALUMINUM
S 6
1 0.1398310000E+05 0.1942669947E-02
2 0.2098750000E+04 0.1485989959E-01
3 0.4777050000E+03 0.7284939800E-01
4 0.1343600000E+03 0.2468299932E+00
5 0.4287090000E+02 0.4872579866E+00
6 0.1451890000E+02 0.3234959911E+00
S 6
1 0.2396680000E+03 -0.2926190028E-02
2 0.5744190000E+02 -0.3740830036E-01
3 0.1828590000E+02 -0.1144870011E+00
4 0.6599140000E+01 0.1156350011E+00
5 0.2490490000E+01 0.6125950058E+00
6 0.9445450000E+00 0.3937990037E+00
S 3
1 0.1277900000E+01 -0.2276069245E+00
2 0.3975900000E+00 0.1445835873E-02
3 0.1600950000E+00 0.1092794439E+01
S 1
1 0.5565770000E-01 0.1000000000E+01
S 1
1 0.3180000000E-01 0.1000000000E+01
P 6
1 0.2396680000E+03 0.4602845582E-02
2 0.5744190000E+02 0.3319896813E-01
3 0.1828590000E+02 0.1362818692E+00
4 0.6599140000E+01 0.3304756828E+00
5 0.2490490000E+01 0.4491455689E+00
6 0.9445450000E+00 0.2657037450E+00
P 3
1 0.1277900000E+01 -0.1751260189E-01
2 0.3975900000E+00 0.2445330264E+00
3 0.1600950000E+00 0.8049340867E+00
P 1
1 0.5565770000E-01 0.1000000000E+01
P 1
1 0.3180000000E-01 0.1000000000E+01
D 1
1 0.3250000000E+00 1.0000000
SILICON
S 6
1 0.1611590000E+05 0.1959480216E-02
2 0.2425580000E+04 0.1492880164E-01
3 0.5538670000E+03 0.7284780801E-01
4 0.1563400000E+03 0.2461300271E+00
5 0.5006830000E+02 0.4859140535E+00
6 0.1701780000E+02 0.3250020358E+00
S 6
1 0.2927180000E+03 -0.2780941415E-02
2 0.6987310000E+02 -0.3571461817E-01
3 0.2233630000E+02 -0.1149850585E+00
4 0.8150390000E+01 0.9356344760E-01
5 0.3134580000E+01 0.6030173068E+00
6 0.1225430000E+01 0.4189592131E+00
S 3
1 0.1727380000E+01 -0.2446310042E+00
2 0.5729220000E+00 0.4315737717E-02
3 0.2221920000E+00 0.1098184508E+01
S 1
1 0.7783690000E-01 0.1000000000E+01
S 1
1 0.3310000000E-01 0.1000000000E+01
P 6
1 0.2927180000E+03 0.4438264521E-02
2 0.6987310000E+02 0.3266793328E-01
3 0.2233630000E+02 0.1347211372E+00
4 0.8150390000E+01 0.3286783348E+00
5 0.3134580000E+01 0.4496404580E+00
6 0.1225430000E+01 0.2613722662E+00
P 3
1 0.1727380000E+01 -0.1779510605E-01
2 0.5729220000E+00 0.2535390863E+00
3 0.2221920000E+00 0.8006692724E+00
P 1
1 0.7783690000E-01 0.1000000000E+01
P 1
1 0.3310000000E-01 0.1000000000E+01
D 1
1 0.4500000000E+00 1.0000000
PHOSPHORUS
S 6
1 0.1941330000E+05 0.1851598923E-02
2 0.2909420000E+04 0.1420619174E-01
3 0.6613640000E+03 0.6999945928E-01
4 0.1857590000E+03 0.2400788603E+00
5 0.5919430000E+02 0.4847617180E+00
6 0.2003100000E+02 0.3351998050E+00
S 6
1 0.3394780000E+03 -0.2782170105E-02
2 0.8101010000E+02 -0.3604990135E-01
3 0.2587800000E+02 -0.1166310044E+00
4 0.9452210000E+01 0.9683280364E-01
5 0.3665660000E+01 0.6144180231E+00
6 0.1467460000E+01 0.4037980152E+00
S 3
1 0.2156230000E+01 -0.2529241139E+00
2 0.7489970000E+00 0.3285184468E-01
3 0.2831450000E+00 0.1081254762E+01
S 1
1 0.9983170000E-01 0.1000000000E+01
S 1
1 0.3480000000E-01 0.1000000000E+01
P 6
1 0.3394780000E+03 0.4564616191E-02
2 0.8101010000E+02 0.3369357188E-01
3 0.2587800000E+02 0.1397548834E+00
4 0.9452210000E+01 0.3393617168E+00
5 0.3665660000E+01 0.4509206237E+00
6 0.1467460000E+01 0.2385858009E+00
P 3
1 0.2156230000E+01 -0.1776531273E-01
2 0.7489970000E+00 0.2740581964E+00
3 0.2831450000E+00 0.7854215630E+00
P 1
1 0.9983170000E-01 0.1000000000E+01
P 1
1 0.3480000000E-01 0.1000000000E+01
D 1
1 0.5500000000E+00 1.0000000
SULFUR
S 6
1 0.2191710000E+05 0.1869240849E-02
2 0.3301490000E+04 0.1423030646E-01
3 0.7541460000E+03 0.6969623166E-01
4 0.2127110000E+03 0.2384871083E+00
5 0.6798960000E+02 0.4833072195E+00
6 0.2305150000E+02 0.3380741536E+00
S 6
1 0.4237350000E+03 -0.2376770499E-02
2 0.1007100000E+03 -0.3169300665E-01
3 0.3215990000E+02 -0.1133170238E+00
4 0.1180790000E+02 0.5609001177E-01
5 0.4631100000E+01 0.5922551243E+00
6 0.1870250000E+01 0.4550060955E+00
S 3
1 0.2615840000E+01 -0.2503731142E+00
2 0.9221670000E+00 0.6695676310E-01
3 0.3412870000E+00 0.1054506269E+01
S 1
1 0.1171670000E+00 0.1000000000E+01
S 1
1 0.4050000000E-01 0.1000000000E+01
P 6
1 0.4237350000E+03 0.4061009982E-02
2 0.1007100000E+03 0.3068129986E-01
3 0.3215990000E+02 0.1304519994E+00
4 0.1180790000E+02 0.3272049985E+00
5 0.4631100000E+01 0.4528509980E+00
6 0.1870250000E+01 0.2560419989E+00
P 3
1 0.2615840000E+01 -0.1451048955E-01
2 0.9221670000E+00 0.3102627765E+00
3 0.3412870000E+00 0.7544824565E+00
P 1
1 0.1171670000E+00 0.1000000000E+01
P 1
1 0.4050000000E-01 0.1000000000E+01
D 1
1 0.6500000000E+00 1.0000000
CHLORINE
S 6
1 0.2518010000E+05 0.1832959848E-02
2 0.3780350000E+04 0.1403419883E-01
3 0.8604740000E+03 0.6909739426E-01
4 0.2421450000E+03 0.2374519803E+00
5 0.7733490000E+02 0.4830339599E+00
6 0.2624700000E+02 0.3398559718E+00
S 6
1 0.4917650000E+03 -0.2297391417E-02
2 0.1169840000E+03 -0.3071371894E-01
3 0.3741530000E+02 -0.1125280694E+00
4 0.1378340000E+02 0.4501632776E-01
5 0.5452150000E+01 0.5893533634E+00
6 0.2225880000E+01 0.4652062868E+00
S 3
1 0.3186490000E+01 -0.2518280280E+00
2 0.1144270000E+01 0.6158925141E-01
3 0.4203770000E+00 0.1060184328E+01
S 1
1 0.1426570000E+00 0.1000000000E+01
S 1
1 0.4830000000E-01 0.1000000000E+01
P 6
1 0.4917650000E+03 0.3989400879E-02
2 0.1169840000E+03 0.3031770668E-01
3 0.3741530000E+02 0.1298800286E+00
4 0.1378340000E+02 0.3279510723E+00
5 0.5452150000E+01 0.4535271000E+00
6 0.2225880000E+01 0.2521540556E+00
P 3
1 0.3186490000E+01 -0.1429931472E-01
2 0.1144270000E+01 0.3235723331E+00
3 0.4203770000E+00 0.7435077653E+00
P 1
1 0.1426570000E+00 0.1000000000E+01
P 1
1 0.4830000000E-01 0.1000000000E+01
D 1
1 0.7500000000E+00 1.0000000
ARGON
S 6
1 0.2834830000E+05 0.1825260192E-02
2 0.4257620000E+04 0.1396860147E-01
3 0.9698570000E+03 0.6870730723E-01
4 0.2732630000E+03 0.2362040249E+00
5 0.8736950000E+02 0.4822140508E+00
6 0.2968670000E+02 0.3420430360E+00
S 6
1 0.5758910000E+03 -0.2159720895E-02
2 0.1368160000E+03 -0.2907751206E-01
3 0.4380980000E+02 -0.1108270460E+00
4 0.1620940000E+02 0.2769991148E-01
5 0.6460840000E+01 0.5776132395E+00
6 0.2651140000E+01 0.4886882026E+00
S 3
1 0.3860280000E+01 -0.2555929604E+00
2 0.1413730000E+01 0.3780674206E-01
3 0.5166460000E+00 0.1080564060E+01
S 1
1 0.1738880000E+00 0.1000000000E+01
S 1
1 0.6000000000E-01 0.1000000000E+01
P 6
1 0.5758910000E+03 0.3806649842E-02
2 0.1368160000E+03 0.2923049879E-01
3 0.4380980000E+02 0.1264669948E+00
4 0.1620940000E+02 0.3235099866E+00
5 0.6460840000E+01 0.4548959811E+00
6 0.2651140000E+01 0.2566299894E+00
P 3
1 0.3860280000E+01 -0.1591969040E-01
2 0.1413730000E+01 0.3246458042E+00
3 0.5166460000E+00 0.7439895512E+00
P 1
1 0.1738880000E+00 0.1000000000E+01
P 1
1 0.6000000000E-01 0.1000000000E+01
D 1
1 0.8500000000E+00 1.0000000
$END

542
basis/6-31+g
View File

@ -1,542 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-31+G
! Description: 6-31G + diffuse on heavy atoms
! Role: orbital
! Version: 1 (Data from Gaussian 09/GAMESS)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 0.1873113696E+02 0.3349460434E-01
2 0.2825394365E+01 0.2347269535E+00
3 0.6401216923E+00 0.8137573261E+00
S 1
1 0.1612777588E+00 1.0000000
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
LITHIUM
S 6
1 0.6424189150E+03 0.2142607810E-02
2 0.9679851530E+02 0.1620887150E-01
3 0.2209112120E+02 0.7731557250E-01
4 0.6201070250E+01 0.2457860520E+00
5 0.1935117680E+01 0.4701890040E+00
6 0.6367357890E+00 0.3454708450E+00
S 3
1 0.2324918408E+01 -0.3509174574E-01
2 0.6324303556E+00 -0.1912328431E+00
3 0.7905343475E-01 0.1083987795E+01
S 1
1 0.3596197175E-01 0.1000000000E+01
S 1
1 0.7400000000E-02 0.1000000000E+01
P 3
1 0.2324918408E+01 0.8941508043E-02
2 0.6324303556E+00 0.1410094640E+00
3 0.7905343475E-01 0.9453636953E+00
P 1
1 0.3596197175E-01 0.1000000000E+01
P 1
1 0.7400000000E-02 0.1000000000E+01
BERYLLIUM
S 6
1 0.1264585690E+04 0.1944757590E-02
2 0.1899368060E+03 0.1483505200E-01
3 0.4315908900E+02 0.7209054629E-01
4 0.1209866270E+02 0.2371541500E+00
5 0.3806323220E+01 0.4691986519E+00
6 0.1272890300E+01 0.3565202279E+00
S 3
1 0.3196463098E+01 -0.1126487285E+00
2 0.7478133038E+00 -0.2295064079E+00
3 0.2199663302E+00 0.1186916764E+01
S 1
1 0.8230990070E-01 0.1000000000E+01
S 1
1 0.2070000000E-01 0.1000000000E+01
P 3
1 0.3196463098E+01 0.5598019980E-01
2 0.7478133038E+00 0.2615506110E+00
3 0.2199663302E+00 0.7939723389E+00
P 1
1 0.8230990070E-01 0.1000000000E+01
P 1
1 0.2070000000E-01 0.1000000000E+01
BORON
S 6
1 0.2068882250E+04 0.1866274590E-02
2 0.3106495700E+03 0.1425148170E-01
3 0.7068303300E+02 0.6955161850E-01
4 0.1986108030E+02 0.2325729330E+00
5 0.6299304840E+01 0.4670787120E+00
6 0.2127026970E+01 0.3634314400E+00
S 3
1 0.4727971071E+01 -0.1303937974E+00
2 0.1190337736E+01 -0.1307889514E+00
3 0.3594116829E+00 0.1130944484E+01
S 1
1 0.1267512469E+00 0.1000000000E+01
S 1
1 0.3150000000E-01 0.1000000000E+01
P 3
1 0.4727971071E+01 0.7459757992E-01
2 0.1190337736E+01 0.3078466771E+00
3 0.3594116829E+00 0.7434568342E+00
P 1
1 0.1267512469E+00 0.1000000000E+01
P 1
1 0.3150000000E-01 0.1000000000E+01
CARBON
S 6
1 0.3047524880E+04 0.1834737132E-02
2 0.4573695180E+03 0.1403732281E-01
3 0.1039486850E+03 0.6884262226E-01
4 0.2921015530E+02 0.2321844432E+00
5 0.9286662960E+01 0.4679413484E+00
6 0.3163926960E+01 0.3623119853E+00
S 3
1 0.7868272350E+01 -0.1193324198E+00
2 0.1881288540E+01 -0.1608541517E+00
3 0.5442492580E+00 0.1143456438E+01
S 1
1 0.1687144782E+00 0.1000000000E+01
S 1
1 0.4380000000E-01 0.1000000000E+01
P 3
1 0.7868272350E+01 0.6899906659E-01
2 0.1881288540E+01 0.3164239610E+00
3 0.5442492580E+00 0.7443082909E+00
P 1
1 0.1687144782E+00 0.1000000000E+01
P 1
1 0.4380000000E-01 0.1000000000E+01
NITROGEN
S 6
1 0.4173511460E+04 0.1834772160E-02
2 0.6274579110E+03 0.1399462700E-01
3 0.1429020930E+03 0.6858655181E-01
4 0.4023432930E+02 0.2322408730E+00
5 0.1282021290E+02 0.4690699481E+00
6 0.4390437010E+01 0.3604551991E+00
S 3
1 0.1162636186E+02 -0.1149611817E+00
2 0.2716279807E+01 -0.1691174786E+00
3 0.7722183966E+00 0.1145851947E+01
S 1
1 0.2120314975E+00 0.1000000000E+01
S 1
1 0.6390000000E-01 0.1000000000E+01
P 3
1 0.1162636186E+02 0.6757974388E-01
2 0.2716279807E+01 0.3239072959E+00
3 0.7722183966E+00 0.7408951398E+00
P 1
1 0.2120314975E+00 0.1000000000E+01
P 1
1 0.6390000000E-01 0.1000000000E+01
OXYGEN
S 6
1 0.5484671660E+04 0.1831074430E-02
2 0.8252349460E+03 0.1395017220E-01
3 0.1880469580E+03 0.6844507810E-01
4 0.5296450000E+02 0.2327143360E+00
5 0.1689757040E+02 0.4701928980E+00
6 0.5799635340E+01 0.3585208530E+00
S 3
1 0.1553961625E+02 -0.1107775495E+00
2 0.3599933586E+01 -0.1480262627E+00
3 0.1013761750E+01 0.1130767015E+01
S 1
1 0.2700058226E+00 0.1000000000E+01
S 1
1 0.8450000000E-01 0.1000000000E+01
P 3
1 0.1553961625E+02 0.7087426823E-01
2 0.3599933586E+01 0.3397528391E+00
3 0.1013761750E+01 0.7271585773E+00
P 1
1 0.2700058226E+00 0.1000000000E+01
P 1
1 0.8450000000E-01 0.1000000000E+01
FLUORINE
S 6
1 0.7001713090E+04 0.1819616901E-02
2 0.1051366090E+04 0.1391607961E-01
3 0.2392856900E+03 0.6840532453E-01
4 0.6739744530E+02 0.2331857601E+00
5 0.2151995730E+02 0.4712674392E+00
6 0.7403101300E+01 0.3566185462E+00
S 3
1 0.2084795280E+02 -0.1085069751E+00
2 0.4808308340E+01 -0.1464516581E+00
3 0.1344069860E+01 0.1128688581E+01
S 1
1 0.3581513930E+00 0.1000000000E+01
S 1
1 0.1076000000E+00 0.1000000000E+01
P 3
1 0.2084795280E+02 0.7162872424E-01
2 0.4808308340E+01 0.3459121027E+00
3 0.1344069860E+01 0.7224699564E+00
P 1
1 0.3581513930E+00 0.1000000000E+01
P 1
1 0.1076000000E+00 0.1000000000E+01
NEON
S 6
1 0.8425851530E+04 0.1884348050E-02
2 0.1268519400E+04 0.1433689940E-01
3 0.2896214140E+03 0.7010962331E-01
4 0.8185900400E+02 0.2373732660E+00
5 0.2625150790E+02 0.4730071261E+00
6 0.9094720510E+01 0.3484012410E+00
S 3
1 0.2653213100E+02 -0.1071182872E+00
2 0.6101755010E+01 -0.1461638213E+00
3 0.1696271530E+01 0.1127773503E+01
S 1
1 0.4458187000E+00 0.1000000000E+01
S 1
1 0.1300000000E+00 0.1000000000E+01
P 3
1 0.2653213100E+02 0.7190958851E-01
2 0.6101755010E+01 0.3495133720E+00
3 0.1696271530E+01 0.7199405121E+00
P 1
1 0.4458187000E+00 0.1000000000E+01
P 1
1 0.1300000000E+00 0.1000000000E+01
SODIUM
S 6
1 0.9993200000E+04 0.1937659277E-02
2 0.1499890000E+04 0.1480699448E-01
3 0.3419510000E+03 0.7270547288E-01
4 0.9467960000E+02 0.2526289058E+00
5 0.2973450000E+02 0.4932418160E+00
6 0.1000630000E+02 0.3131688832E+00
S 6
1 0.1509630000E+03 -0.3542083504E-02
2 0.3558780000E+02 -0.4395884348E-01
3 0.1116830000E+02 -0.1097521086E+00
4 0.3902010000E+01 0.1873981854E+00
5 0.1381770000E+01 0.6466996397E+00
6 0.4663820000E+00 0.3060583027E+00
S 3
1 0.4979660000E+00 -0.2485031593E+00
2 0.8435290000E-01 -0.1317040844E+00
3 0.6663500000E-01 0.1233520791E+01
S 1
1 0.2595440000E-01 0.1000000000E+01
S 1
1 0.7600000000E-02 0.1000000000E+01
P 6
1 0.1509630000E+03 0.5001659710E-02
2 0.3558780000E+02 0.3551089794E-01
3 0.1116830000E+02 0.1428249917E+00
4 0.3902010000E+01 0.3386199803E+00
5 0.1381770000E+01 0.4515789738E+00
6 0.4663820000E+00 0.2732709841E+00
P 3
1 0.4979660000E+00 -0.2302250043E-01
2 0.8435290000E-01 0.9503590176E+00
3 0.6663500000E-01 0.5985790111E-01
P 1
1 0.2595440000E-01 0.1000000000E+01
P 1
1 0.7600000000E-02 0.1000000000E+01
MAGNESIUM
S 6
1 0.1172280000E+05 0.1977829317E-02
2 0.1759930000E+04 0.1511399478E-01
3 0.4008460000E+03 0.7391077448E-01
4 0.1128070000E+03 0.2491909140E+00
5 0.3599970000E+02 0.4879278316E+00
6 0.1218280000E+02 0.3196618896E+00
S 6
1 0.1891800000E+03 -0.3237170471E-02
2 0.4521190000E+02 -0.4100790597E-01
3 0.1435630000E+02 -0.1126000164E+00
4 0.5138860000E+01 0.1486330216E+00
5 0.1906520000E+01 0.6164970898E+00
6 0.7058870000E+00 0.3648290531E+00
S 3
1 0.9293400000E+00 -0.2122908985E+00
2 0.2690350000E+00 -0.1079854570E+00
3 0.1173790000E+00 0.1175844977E+01
S 1
1 0.4210610000E-01 0.1000000000E+01
S 1
1 0.1460000000E-01 0.1000000000E+01
P 6
1 0.1891800000E+03 0.4928129921E-02
2 0.4521190000E+02 0.3498879944E-01
3 0.1435630000E+02 0.1407249977E+00
4 0.5138860000E+01 0.3336419947E+00
5 0.1906520000E+01 0.4449399929E+00
6 0.7058870000E+00 0.2692539957E+00
P 3
1 0.9293400000E+00 -0.2241918123E-01
2 0.2690350000E+00 0.1922708390E+00
3 0.1173790000E+00 0.8461802916E+00
P 1
1 0.4210610000E-01 0.1000000000E+01
P 1
1 0.1460000000E-01 0.1000000000E+01
ALUMINUM
S 6
1 0.1398310000E+05 0.1942669947E-02
2 0.2098750000E+04 0.1485989959E-01
3 0.4777050000E+03 0.7284939800E-01
4 0.1343600000E+03 0.2468299932E+00
5 0.4287090000E+02 0.4872579866E+00
6 0.1451890000E+02 0.3234959911E+00
S 6
1 0.2396680000E+03 -0.2926190028E-02
2 0.5744190000E+02 -0.3740830036E-01
3 0.1828590000E+02 -0.1144870011E+00
4 0.6599140000E+01 0.1156350011E+00
5 0.2490490000E+01 0.6125950058E+00
6 0.9445450000E+00 0.3937990037E+00
S 3
1 0.1277900000E+01 -0.2276069245E+00
2 0.3975900000E+00 0.1445835873E-02
3 0.1600950000E+00 0.1092794439E+01
S 1
1 0.5565770000E-01 0.1000000000E+01
S 1
1 0.3180000000E-01 0.1000000000E+01
P 6
1 0.2396680000E+03 0.4602845582E-02
2 0.5744190000E+02 0.3319896813E-01
3 0.1828590000E+02 0.1362818692E+00
4 0.6599140000E+01 0.3304756828E+00
5 0.2490490000E+01 0.4491455689E+00
6 0.9445450000E+00 0.2657037450E+00
P 3
1 0.1277900000E+01 -0.1751260189E-01
2 0.3975900000E+00 0.2445330264E+00
3 0.1600950000E+00 0.8049340867E+00
P 1
1 0.5565770000E-01 0.1000000000E+01
P 1
1 0.3180000000E-01 0.1000000000E+01
SILICON
S 6
1 0.1611590000E+05 0.1959480216E-02
2 0.2425580000E+04 0.1492880164E-01
3 0.5538670000E+03 0.7284780801E-01
4 0.1563400000E+03 0.2461300271E+00
5 0.5006830000E+02 0.4859140535E+00
6 0.1701780000E+02 0.3250020358E+00
S 6
1 0.2927180000E+03 -0.2780941415E-02
2 0.6987310000E+02 -0.3571461817E-01
3 0.2233630000E+02 -0.1149850585E+00
4 0.8150390000E+01 0.9356344760E-01
5 0.3134580000E+01 0.6030173068E+00
6 0.1225430000E+01 0.4189592131E+00
S 3
1 0.1727380000E+01 -0.2446310042E+00
2 0.5729220000E+00 0.4315737717E-02
3 0.2221920000E+00 0.1098184508E+01
S 1
1 0.7783690000E-01 0.1000000000E+01
S 1
1 0.3310000000E-01 0.1000000000E+01
P 6
1 0.2927180000E+03 0.4438264521E-02
2 0.6987310000E+02 0.3266793328E-01
3 0.2233630000E+02 0.1347211372E+00
4 0.8150390000E+01 0.3286783348E+00
5 0.3134580000E+01 0.4496404580E+00
6 0.1225430000E+01 0.2613722662E+00
P 3
1 0.1727380000E+01 -0.1779510605E-01
2 0.5729220000E+00 0.2535390863E+00
3 0.2221920000E+00 0.8006692724E+00
P 1
1 0.7783690000E-01 0.1000000000E+01
P 1
1 0.3310000000E-01 0.1000000000E+01
PHOSPHORUS
S 6
1 0.1941330000E+05 0.1851598923E-02
2 0.2909420000E+04 0.1420619174E-01
3 0.6613640000E+03 0.6999945928E-01
4 0.1857590000E+03 0.2400788603E+00
5 0.5919430000E+02 0.4847617180E+00
6 0.2003100000E+02 0.3351998050E+00
S 6
1 0.3394780000E+03 -0.2782170105E-02
2 0.8101010000E+02 -0.3604990135E-01
3 0.2587800000E+02 -0.1166310044E+00
4 0.9452210000E+01 0.9683280364E-01
5 0.3665660000E+01 0.6144180231E+00
6 0.1467460000E+01 0.4037980152E+00
S 3
1 0.2156230000E+01 -0.2529241139E+00
2 0.7489970000E+00 0.3285184468E-01
3 0.2831450000E+00 0.1081254762E+01
S 1
1 0.9983170000E-01 0.1000000000E+01
S 1
1 0.3480000000E-01 0.1000000000E+01
P 6
1 0.3394780000E+03 0.4564616191E-02
2 0.8101010000E+02 0.3369357188E-01
3 0.2587800000E+02 0.1397548834E+00
4 0.9452210000E+01 0.3393617168E+00
5 0.3665660000E+01 0.4509206237E+00
6 0.1467460000E+01 0.2385858009E+00
P 3
1 0.2156230000E+01 -0.1776531273E-01
2 0.7489970000E+00 0.2740581964E+00
3 0.2831450000E+00 0.7854215630E+00
P 1
1 0.9983170000E-01 0.1000000000E+01
P 1
1 0.3480000000E-01 0.1000000000E+01
SULFUR
S 6
1 0.2191710000E+05 0.1869240849E-02
2 0.3301490000E+04 0.1423030646E-01
3 0.7541460000E+03 0.6969623166E-01
4 0.2127110000E+03 0.2384871083E+00
5 0.6798960000E+02 0.4833072195E+00
6 0.2305150000E+02 0.3380741536E+00
S 6
1 0.4237350000E+03 -0.2376770499E-02
2 0.1007100000E+03 -0.3169300665E-01
3 0.3215990000E+02 -0.1133170238E+00
4 0.1180790000E+02 0.5609001177E-01
5 0.4631100000E+01 0.5922551243E+00
6 0.1870250000E+01 0.4550060955E+00
S 3
1 0.2615840000E+01 -0.2503731142E+00
2 0.9221670000E+00 0.6695676310E-01
3 0.3412870000E+00 0.1054506269E+01
S 1
1 0.1171670000E+00 0.1000000000E+01
S 1
1 0.4050000000E-01 0.1000000000E+01
P 6
1 0.4237350000E+03 0.4061009982E-02
2 0.1007100000E+03 0.3068129986E-01
3 0.3215990000E+02 0.1304519994E+00
4 0.1180790000E+02 0.3272049985E+00
5 0.4631100000E+01 0.4528509980E+00
6 0.1870250000E+01 0.2560419989E+00
P 3
1 0.2615840000E+01 -0.1451048955E-01
2 0.9221670000E+00 0.3102627765E+00
3 0.3412870000E+00 0.7544824565E+00
P 1
1 0.1171670000E+00 0.1000000000E+01
P 1
1 0.4050000000E-01 0.1000000000E+01
CHLORINE
S 6
1 0.2518010000E+05 0.1832959848E-02
2 0.3780350000E+04 0.1403419883E-01
3 0.8604740000E+03 0.6909739426E-01
4 0.2421450000E+03 0.2374519803E+00
5 0.7733490000E+02 0.4830339599E+00
6 0.2624700000E+02 0.3398559718E+00
S 6
1 0.4917650000E+03 -0.2297391417E-02
2 0.1169840000E+03 -0.3071371894E-01
3 0.3741530000E+02 -0.1125280694E+00
4 0.1378340000E+02 0.4501632776E-01
5 0.5452150000E+01 0.5893533634E+00
6 0.2225880000E+01 0.4652062868E+00
S 3
1 0.3186490000E+01 -0.2518280280E+00
2 0.1144270000E+01 0.6158925141E-01
3 0.4203770000E+00 0.1060184328E+01
S 1
1 0.1426570000E+00 0.1000000000E+01
S 1
1 0.4830000000E-01 0.1000000000E+01
P 6
1 0.4917650000E+03 0.3989400879E-02
2 0.1169840000E+03 0.3031770668E-01
3 0.3741530000E+02 0.1298800286E+00
4 0.1378340000E+02 0.3279510723E+00
5 0.5452150000E+01 0.4535271000E+00
6 0.2225880000E+01 0.2521540556E+00
P 3
1 0.3186490000E+01 -0.1429931472E-01
2 0.1144270000E+01 0.3235723331E+00
3 0.4203770000E+00 0.7435077653E+00
P 1
1 0.1426570000E+00 0.1000000000E+01
P 1
1 0.4830000000E-01 0.1000000000E+01
ARGON
S 6
1 0.2834830000E+05 0.1825260192E-02
2 0.4257620000E+04 0.1396860147E-01
3 0.9698570000E+03 0.6870730723E-01
4 0.2732630000E+03 0.2362040249E+00
5 0.8736950000E+02 0.4822140508E+00
6 0.2968670000E+02 0.3420430360E+00
S 6
1 0.5758910000E+03 -0.2159720895E-02
2 0.1368160000E+03 -0.2907751206E-01
3 0.4380980000E+02 -0.1108270460E+00
4 0.1620940000E+02 0.2769991148E-01
5 0.6460840000E+01 0.5776132395E+00
6 0.2651140000E+01 0.4886882026E+00
S 3
1 0.3860280000E+01 -0.2555929604E+00
2 0.1413730000E+01 0.3780674206E-01
3 0.5166460000E+00 0.1080564060E+01
S 1
1 0.1738880000E+00 0.1000000000E+01
S 1
1 0.6000000000E-01 0.1000000000E+01
P 6
1 0.5758910000E+03 0.3806649842E-02
2 0.1368160000E+03 0.2923049879E-01
3 0.4380980000E+02 0.1264669948E+00
4 0.1620940000E+02 0.3235099866E+00
5 0.6460840000E+01 0.4548959811E+00
6 0.2651140000E+01 0.2566299894E+00
P 3
1 0.3860280000E+01 -0.1591969040E-01
2 0.1413730000E+01 0.3246458042E+00
3 0.5166460000E+00 0.7439895512E+00
P 1
1 0.1738880000E+00 0.1000000000E+01
P 1
1 0.6000000000E-01 0.1000000000E+01
$END

575
basis/6-31+g_star
View File

@ -1,575 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-31+G*
! Description: 6-31G + diffuse and polarization functions on heavy
! atoms
! Role: orbital
! Version: 1 (Data from Gaussian 09/GAMESS)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 0.1873113696E+02 0.3349460434E-01
2 0.2825394365E+01 0.2347269535E+00
3 0.6401216923E+00 0.8137573261E+00
S 1
1 0.1612777588E+00 1.0000000
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
LITHIUM
S 6
1 0.6424189150E+03 0.2142607810E-02
2 0.9679851530E+02 0.1620887150E-01
3 0.2209112120E+02 0.7731557250E-01
4 0.6201070250E+01 0.2457860520E+00
5 0.1935117680E+01 0.4701890040E+00
6 0.6367357890E+00 0.3454708450E+00
S 3
1 0.2324918408E+01 -0.3509174574E-01
2 0.6324303556E+00 -0.1912328431E+00
3 0.7905343475E-01 0.1083987795E+01
S 1
1 0.3596197175E-01 0.1000000000E+01
S 1
1 0.7400000000E-02 0.1000000000E+01
P 3
1 0.2324918408E+01 0.8941508043E-02
2 0.6324303556E+00 0.1410094640E+00
3 0.7905343475E-01 0.9453636953E+00
P 1
1 0.3596197175E-01 0.1000000000E+01
P 1
1 0.7400000000E-02 0.1000000000E+01
D 1
1 0.2000000000E+00 1.0000000
BERYLLIUM
S 6
1 0.1264585690E+04 0.1944757590E-02
2 0.1899368060E+03 0.1483505200E-01
3 0.4315908900E+02 0.7209054629E-01
4 0.1209866270E+02 0.2371541500E+00
5 0.3806323220E+01 0.4691986519E+00
6 0.1272890300E+01 0.3565202279E+00
S 3
1 0.3196463098E+01 -0.1126487285E+00
2 0.7478133038E+00 -0.2295064079E+00
3 0.2199663302E+00 0.1186916764E+01
S 1
1 0.8230990070E-01 0.1000000000E+01
S 1
1 0.2070000000E-01 0.1000000000E+01
P 3
1 0.3196463098E+01 0.5598019980E-01
2 0.7478133038E+00 0.2615506110E+00
3 0.2199663302E+00 0.7939723389E+00
P 1
1 0.8230990070E-01 0.1000000000E+01
P 1
1 0.2070000000E-01 0.1000000000E+01
D 1
1 0.4000000000E+00 1.0000000
BORON
S 6
1 0.2068882250E+04 0.1866274590E-02
2 0.3106495700E+03 0.1425148170E-01
3 0.7068303300E+02 0.6955161850E-01
4 0.1986108030E+02 0.2325729330E+00
5 0.6299304840E+01 0.4670787120E+00
6 0.2127026970E+01 0.3634314400E+00
S 3
1 0.4727971071E+01 -0.1303937974E+00
2 0.1190337736E+01 -0.1307889514E+00
3 0.3594116829E+00 0.1130944484E+01
S 1
1 0.1267512469E+00 0.1000000000E+01
S 1
1 0.3150000000E-01 0.1000000000E+01
P 3
1 0.4727971071E+01 0.7459757992E-01
2 0.1190337736E+01 0.3078466771E+00
3 0.3594116829E+00 0.7434568342E+00
P 1
1 0.1267512469E+00 0.1000000000E+01
P 1
1 0.3150000000E-01 0.1000000000E+01
D 1
1 0.6000000000E+00 1.0000000
CARBON
S 6
1 0.3047524880E+04 0.1834737132E-02
2 0.4573695180E+03 0.1403732281E-01
3 0.1039486850E+03 0.6884262226E-01
4 0.2921015530E+02 0.2321844432E+00
5 0.9286662960E+01 0.4679413484E+00
6 0.3163926960E+01 0.3623119853E+00
S 3
1 0.7868272350E+01 -0.1193324198E+00
2 0.1881288540E+01 -0.1608541517E+00
3 0.5442492580E+00 0.1143456438E+01
S 1
1 0.1687144782E+00 0.1000000000E+01
S 1
1 0.4380000000E-01 0.1000000000E+01
P 3
1 0.7868272350E+01 0.6899906659E-01
2 0.1881288540E+01 0.3164239610E+00
3 0.5442492580E+00 0.7443082909E+00
P 1
1 0.1687144782E+00 0.1000000000E+01
P 1
1 0.4380000000E-01 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
NITROGEN
S 6
1 0.4173511460E+04 0.1834772160E-02
2 0.6274579110E+03 0.1399462700E-01
3 0.1429020930E+03 0.6858655181E-01
4 0.4023432930E+02 0.2322408730E+00
5 0.1282021290E+02 0.4690699481E+00
6 0.4390437010E+01 0.3604551991E+00
S 3
1 0.1162636186E+02 -0.1149611817E+00
2 0.2716279807E+01 -0.1691174786E+00
3 0.7722183966E+00 0.1145851947E+01
S 1
1 0.2120314975E+00 0.1000000000E+01
S 1
1 0.6390000000E-01 0.1000000000E+01
P 3
1 0.1162636186E+02 0.6757974388E-01
2 0.2716279807E+01 0.3239072959E+00
3 0.7722183966E+00 0.7408951398E+00
P 1
1 0.2120314975E+00 0.1000000000E+01
P 1
1 0.6390000000E-01 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
OXYGEN
S 6
1 0.5484671660E+04 0.1831074430E-02
2 0.8252349460E+03 0.1395017220E-01
3 0.1880469580E+03 0.6844507810E-01
4 0.5296450000E+02 0.2327143360E+00
5 0.1689757040E+02 0.4701928980E+00
6 0.5799635340E+01 0.3585208530E+00
S 3
1 0.1553961625E+02 -0.1107775495E+00
2 0.3599933586E+01 -0.1480262627E+00
3 0.1013761750E+01 0.1130767015E+01
S 1
1 0.2700058226E+00 0.1000000000E+01
S 1
1 0.8450000000E-01 0.1000000000E+01
P 3
1 0.1553961625E+02 0.7087426823E-01
2 0.3599933586E+01 0.3397528391E+00
3 0.1013761750E+01 0.7271585773E+00
P 1
1 0.2700058226E+00 0.1000000000E+01
P 1
1 0.8450000000E-01 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
FLUORINE
S 6
1 0.7001713090E+04 0.1819616901E-02
2 0.1051366090E+04 0.1391607961E-01
3 0.2392856900E+03 0.6840532453E-01
4 0.6739744530E+02 0.2331857601E+00
5 0.2151995730E+02 0.4712674392E+00
6 0.7403101300E+01 0.3566185462E+00
S 3
1 0.2084795280E+02 -0.1085069751E+00
2 0.4808308340E+01 -0.1464516581E+00
3 0.1344069860E+01 0.1128688581E+01
S 1
1 0.3581513930E+00 0.1000000000E+01
S 1
1 0.1076000000E+00 0.1000000000E+01
P 3
1 0.2084795280E+02 0.7162872424E-01
2 0.4808308340E+01 0.3459121027E+00
3 0.1344069860E+01 0.7224699564E+00
P 1
1 0.3581513930E+00 0.1000000000E+01
P 1
1 0.1076000000E+00 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
NEON
S 6
1 0.8425851530E+04 0.1884348050E-02
2 0.1268519400E+04 0.1433689940E-01
3 0.2896214140E+03 0.7010962331E-01
4 0.8185900400E+02 0.2373732660E+00
5 0.2625150790E+02 0.4730071261E+00
6 0.9094720510E+01 0.3484012410E+00
S 3
1 0.2653213100E+02 -0.1071182872E+00
2 0.6101755010E+01 -0.1461638213E+00
3 0.1696271530E+01 0.1127773503E+01
S 1
1 0.4458187000E+00 0.1000000000E+01
S 1
1 0.1300000000E+00 0.1000000000E+01
P 3
1 0.2653213100E+02 0.7190958851E-01
2 0.6101755010E+01 0.3495133720E+00
3 0.1696271530E+01 0.7199405121E+00
P 1
1 0.4458187000E+00 0.1000000000E+01
P 1
1 0.1300000000E+00 0.1000000000E+01
D 1
1 0.8000000000E+00 1.0000000
SODIUM
S 6
1 0.9993200000E+04 0.1937659277E-02
2 0.1499890000E+04 0.1480699448E-01
3 0.3419510000E+03 0.7270547288E-01
4 0.9467960000E+02 0.2526289058E+00
5 0.2973450000E+02 0.4932418160E+00
6 0.1000630000E+02 0.3131688832E+00
S 6
1 0.1509630000E+03 -0.3542083504E-02
2 0.3558780000E+02 -0.4395884348E-01
3 0.1116830000E+02 -0.1097521086E+00
4 0.3902010000E+01 0.1873981854E+00
5 0.1381770000E+01 0.6466996397E+00
6 0.4663820000E+00 0.3060583027E+00
S 3
1 0.4979660000E+00 -0.2485031593E+00
2 0.8435290000E-01 -0.1317040844E+00
3 0.6663500000E-01 0.1233520791E+01
S 1
1 0.2595440000E-01 0.1000000000E+01
S 1
1 0.7600000000E-02 0.1000000000E+01
P 6
1 0.1509630000E+03 0.5001659710E-02
2 0.3558780000E+02 0.3551089794E-01
3 0.1116830000E+02 0.1428249917E+00
4 0.3902010000E+01 0.3386199803E+00
5 0.1381770000E+01 0.4515789738E+00
6 0.4663820000E+00 0.2732709841E+00
P 3
1 0.4979660000E+00 -0.2302250043E-01
2 0.8435290000E-01 0.9503590176E+00
3 0.6663500000E-01 0.5985790111E-01
P 1
1 0.2595440000E-01 0.1000000000E+01
P 1
1 0.7600000000E-02 0.1000000000E+01
D 1
1 0.1750000000E+00 1.0000000
MAGNESIUM
S 6
1 0.1172280000E+05 0.1977829317E-02
2 0.1759930000E+04 0.1511399478E-01
3 0.4008460000E+03 0.7391077448E-01
4 0.1128070000E+03 0.2491909140E+00
5 0.3599970000E+02 0.4879278316E+00
6 0.1218280000E+02 0.3196618896E+00
S 6
1 0.1891800000E+03 -0.3237170471E-02
2 0.4521190000E+02 -0.4100790597E-01
3 0.1435630000E+02 -0.1126000164E+00
4 0.5138860000E+01 0.1486330216E+00
5 0.1906520000E+01 0.6164970898E+00
6 0.7058870000E+00 0.3648290531E+00
S 3
1 0.9293400000E+00 -0.2122908985E+00
2 0.2690350000E+00 -0.1079854570E+00
3 0.1173790000E+00 0.1175844977E+01
S 1
1 0.4210610000E-01 0.1000000000E+01
S 1
1 0.1460000000E-01 0.1000000000E+01
P 6
1 0.1891800000E+03 0.4928129921E-02
2 0.4521190000E+02 0.3498879944E-01
3 0.1435630000E+02 0.1407249977E+00
4 0.5138860000E+01 0.3336419947E+00
5 0.1906520000E+01 0.4449399929E+00
6 0.7058870000E+00 0.2692539957E+00
P 3
1 0.9293400000E+00 -0.2241918123E-01
2 0.2690350000E+00 0.1922708390E+00
3 0.1173790000E+00 0.8461802916E+00
P 1
1 0.4210610000E-01 0.1000000000E+01
P 1
1 0.1460000000E-01 0.1000000000E+01
D 1
1 0.1750000000E+00 1.0000000
ALUMINUM
S 6
1 0.1398310000E+05 0.1942669947E-02
2 0.2098750000E+04 0.1485989959E-01
3 0.4777050000E+03 0.7284939800E-01
4 0.1343600000E+03 0.2468299932E+00
5 0.4287090000E+02 0.4872579866E+00
6 0.1451890000E+02 0.3234959911E+00
S 6
1 0.2396680000E+03 -0.2926190028E-02
2 0.5744190000E+02 -0.3740830036E-01
3 0.1828590000E+02 -0.1144870011E+00
4 0.6599140000E+01 0.1156350011E+00
5 0.2490490000E+01 0.6125950058E+00
6 0.9445450000E+00 0.3937990037E+00
S 3
1 0.1277900000E+01 -0.2276069245E+00
2 0.3975900000E+00 0.1445835873E-02
3 0.1600950000E+00 0.1092794439E+01
S 1
1 0.5565770000E-01 0.1000000000E+01
S 1
1 0.3180000000E-01 0.1000000000E+01
P 6
1 0.2396680000E+03 0.4602845582E-02
2 0.5744190000E+02 0.3319896813E-01
3 0.1828590000E+02 0.1362818692E+00
4 0.6599140000E+01 0.3304756828E+00
5 0.2490490000E+01 0.4491455689E+00
6 0.9445450000E+00 0.2657037450E+00
P 3
1 0.1277900000E+01 -0.1751260189E-01
2 0.3975900000E+00 0.2445330264E+00
3 0.1600950000E+00 0.8049340867E+00
P 1
1 0.5565770000E-01 0.1000000000E+01
P 1
1 0.3180000000E-01 0.1000000000E+01
D 1
1 0.3250000000E+00 1.0000000
SILICON
S 6
1 0.1611590000E+05 0.1959480216E-02
2 0.2425580000E+04 0.1492880164E-01
3 0.5538670000E+03 0.7284780801E-01
4 0.1563400000E+03 0.2461300271E+00
5 0.5006830000E+02 0.4859140535E+00
6 0.1701780000E+02 0.3250020358E+00
S 6
1 0.2927180000E+03 -0.2780941415E-02
2 0.6987310000E+02 -0.3571461817E-01
3 0.2233630000E+02 -0.1149850585E+00
4 0.8150390000E+01 0.9356344760E-01
5 0.3134580000E+01 0.6030173068E+00
6 0.1225430000E+01 0.4189592131E+00
S 3
1 0.1727380000E+01 -0.2446310042E+00
2 0.5729220000E+00 0.4315737717E-02
3 0.2221920000E+00 0.1098184508E+01
S 1
1 0.7783690000E-01 0.1000000000E+01
S 1
1 0.3310000000E-01 0.1000000000E+01
P 6
1 0.2927180000E+03 0.4438264521E-02
2 0.6987310000E+02 0.3266793328E-01
3 0.2233630000E+02 0.1347211372E+00
4 0.8150390000E+01 0.3286783348E+00
5 0.3134580000E+01 0.4496404580E+00
6 0.1225430000E+01 0.2613722662E+00
P 3
1 0.1727380000E+01 -0.1779510605E-01
2 0.5729220000E+00 0.2535390863E+00
3 0.2221920000E+00 0.8006692724E+00
P 1
1 0.7783690000E-01 0.1000000000E+01
P 1
1 0.3310000000E-01 0.1000000000E+01
D 1
1 0.4500000000E+00 1.0000000
PHOSPHORUS
S 6
1 0.1941330000E+05 0.1851598923E-02
2 0.2909420000E+04 0.1420619174E-01
3 0.6613640000E+03 0.6999945928E-01
4 0.1857590000E+03 0.2400788603E+00
5 0.5919430000E+02 0.4847617180E+00
6 0.2003100000E+02 0.3351998050E+00
S 6
1 0.3394780000E+03 -0.2782170105E-02
2 0.8101010000E+02 -0.3604990135E-01
3 0.2587800000E+02 -0.1166310044E+00
4 0.9452210000E+01 0.9683280364E-01
5 0.3665660000E+01 0.6144180231E+00
6 0.1467460000E+01 0.4037980152E+00
S 3
1 0.2156230000E+01 -0.2529241139E+00
2 0.7489970000E+00 0.3285184468E-01
3 0.2831450000E+00 0.1081254762E+01
S 1
1 0.9983170000E-01 0.1000000000E+01
S 1
1 0.3480000000E-01 0.1000000000E+01
P 6
1 0.3394780000E+03 0.4564616191E-02
2 0.8101010000E+02 0.3369357188E-01
3 0.2587800000E+02 0.1397548834E+00
4 0.9452210000E+01 0.3393617168E+00
5 0.3665660000E+01 0.4509206237E+00
6 0.1467460000E+01 0.2385858009E+00
P 3
1 0.2156230000E+01 -0.1776531273E-01
2 0.7489970000E+00 0.2740581964E+00
3 0.2831450000E+00 0.7854215630E+00
P 1
1 0.9983170000E-01 0.1000000000E+01
P 1
1 0.3480000000E-01 0.1000000000E+01
D 1
1 0.5500000000E+00 1.0000000
SULFUR
S 6
1 0.2191710000E+05 0.1869240849E-02
2 0.3301490000E+04 0.1423030646E-01
3 0.7541460000E+03 0.6969623166E-01
4 0.2127110000E+03 0.2384871083E+00
5 0.6798960000E+02 0.4833072195E+00
6 0.2305150000E+02 0.3380741536E+00
S 6
1 0.4237350000E+03 -0.2376770499E-02
2 0.1007100000E+03 -0.3169300665E-01
3 0.3215990000E+02 -0.1133170238E+00
4 0.1180790000E+02 0.5609001177E-01
5 0.4631100000E+01 0.5922551243E+00
6 0.1870250000E+01 0.4550060955E+00
S 3
1 0.2615840000E+01 -0.2503731142E+00
2 0.9221670000E+00 0.6695676310E-01
3 0.3412870000E+00 0.1054506269E+01
S 1
1 0.1171670000E+00 0.1000000000E+01
S 1
1 0.4050000000E-01 0.1000000000E+01
P 6
1 0.4237350000E+03 0.4061009982E-02
2 0.1007100000E+03 0.3068129986E-01
3 0.3215990000E+02 0.1304519994E+00
4 0.1180790000E+02 0.3272049985E+00
5 0.4631100000E+01 0.4528509980E+00
6 0.1870250000E+01 0.2560419989E+00
P 3
1 0.2615840000E+01 -0.1451048955E-01
2 0.9221670000E+00 0.3102627765E+00
3 0.3412870000E+00 0.7544824565E+00
P 1
1 0.1171670000E+00 0.1000000000E+01
P 1
1 0.4050000000E-01 0.1000000000E+01
D 1
1 0.6500000000E+00 1.0000000
CHLORINE
S 6
1 0.2518010000E+05 0.1832959848E-02
2 0.3780350000E+04 0.1403419883E-01
3 0.8604740000E+03 0.6909739426E-01
4 0.2421450000E+03 0.2374519803E+00
5 0.7733490000E+02 0.4830339599E+00
6 0.2624700000E+02 0.3398559718E+00
S 6
1 0.4917650000E+03 -0.2297391417E-02
2 0.1169840000E+03 -0.3071371894E-01
3 0.3741530000E+02 -0.1125280694E+00
4 0.1378340000E+02 0.4501632776E-01
5 0.5452150000E+01 0.5893533634E+00
6 0.2225880000E+01 0.4652062868E+00
S 3
1 0.3186490000E+01 -0.2518280280E+00
2 0.1144270000E+01 0.6158925141E-01
3 0.4203770000E+00 0.1060184328E+01
S 1
1 0.1426570000E+00 0.1000000000E+01
S 1
1 0.4830000000E-01 0.1000000000E+01
P 6
1 0.4917650000E+03 0.3989400879E-02
2 0.1169840000E+03 0.3031770668E-01
3 0.3741530000E+02 0.1298800286E+00
4 0.1378340000E+02 0.3279510723E+00
5 0.5452150000E+01 0.4535271000E+00
6 0.2225880000E+01 0.2521540556E+00
P 3
1 0.3186490000E+01 -0.1429931472E-01
2 0.1144270000E+01 0.3235723331E+00
3 0.4203770000E+00 0.7435077653E+00
P 1
1 0.1426570000E+00 0.1000000000E+01
P 1
1 0.4830000000E-01 0.1000000000E+01
D 1
1 0.7500000000E+00 1.0000000
ARGON
S 6
1 0.2834830000E+05 0.1825260192E-02
2 0.4257620000E+04 0.1396860147E-01
3 0.9698570000E+03 0.6870730723E-01
4 0.2732630000E+03 0.2362040249E+00
5 0.8736950000E+02 0.4822140508E+00
6 0.2968670000E+02 0.3420430360E+00
S 6
1 0.5758910000E+03 -0.2159720895E-02
2 0.1368160000E+03 -0.2907751206E-01
3 0.4380980000E+02 -0.1108270460E+00
4 0.1620940000E+02 0.2769991148E-01
5 0.6460840000E+01 0.5776132395E+00
6 0.2651140000E+01 0.4886882026E+00
S 3
1 0.3860280000E+01 -0.2555929604E+00
2 0.1413730000E+01 0.3780674206E-01
3 0.5166460000E+00 0.1080564060E+01
S 1
1 0.1738880000E+00 0.1000000000E+01
S 1
1 0.6000000000E-01 0.1000000000E+01
P 6
1 0.5758910000E+03 0.3806649842E-02
2 0.1368160000E+03 0.2923049879E-01
3 0.4380980000E+02 0.1264669948E+00
4 0.1620940000E+02 0.3235099866E+00
5 0.6460840000E+01 0.4548959811E+00
6 0.2651140000E+01 0.2566299894E+00
P 3
1 0.3860280000E+01 -0.1591969040E-01
2 0.1413730000E+01 0.3246458042E+00
3 0.5166460000E+00 0.7439895512E+00
P 1
1 0.1738880000E+00 0.1000000000E+01
P 1
1 0.6000000000E-01 0.1000000000E+01
D 1
1 0.8500000000E+00 1.0000000
$END

748
basis/6-311++g_2d_2p
View File

@ -1,748 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-311++G(2d,2p)
! Description: 6-311++G(2d,2p)
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.325840 1.000000
S 1
1 0.102741 1.000000
S 1
1 0.0360000 1.0000000
P 1
1 1.5000000 1.0000000
P 1
1 0.3750000 1.0000000
LITHIUM
S 6
1 900.4600 0.00228704
2 134.4330 0.0176350
3 30.43650 0.0873434
4 8.626390 0.2809770
5 2.483320 0.6587410
6 0.303179 0.118712
S 3
1 4.868900 0.0933293
2 0.856924 0.9430450
3 0.243227 -0.00279827
S 1
1 0.0635070 1.000000
S 1
1 0.0243683 1.000000
S 1
1 0.0074000 1.0000000
P 3
1 4.868900 0.0327661
2 0.856924 0.1597920
3 0.243227 0.8856670
P 1
1 0.0635070 1.000000
P 1
1 0.0243683 1.000000
P 1
1 0.0074000 1.0000000
D 1
1 0.4000000 1.0000000
D 1
1 0.1000000 1.0000000
BERYLLIUM
S 6
1 1682.800 0.00228574
2 251.7150 0.0175938
3 57.41160 0.0863315
4 16.51710 0.2818350
5 4.853640 0.6405940
6 0.626863 0.1444670
S 3
1 8.309380 0.108621
2 1.740750 0.927301
3 0.485816 -0.00297169
S 1
1 0.163613 1.000000
S 1
1 0.0567285 1.000000
S 1
1 0.0207000 1.0000000
P 3
1 8.309380 0.0361344
2 1.740750 0.216958
3 0.485816 0.841839
P 1
1 0.163613 1.000000
P 1
1 0.0567285 1.000000
P 1
1 0.0207000 1.0000000
D 1
1 0.5100000 1.0000000
D 1
1 0.1275000 1.0000000
BORON
S 6
1 2858.890 0.00215375
2 428.1400 0.0165823
3 97.52820 0.0821870
4 27.96930 0.2766180
5 8.215770 0.6293160
6 1.112780 0.1737700
S 3
1 13.24150 0.117443
2 3.001660 0.918002
3 0.912856 -0.00265105
S 1
1 0.315454 1.000000
S 1
1 0.0988563 1.000000
S 1
1 0.0315000 1.0000000
P 3
1 13.24150 0.0418100
2 3.001660 0.236575
3 0.912856 0.816214
P 1
1 0.315454 1.000000
P 1
1 0.0988563 1.000000
P 1
1 0.0315000 1.0000000
D 1
1 0.8020000 1.0000000
D 1
1 0.2005000 1.0000000
CARBON
S 6
1 4563.240 0.00196665
2 682.0240 0.0152306
3 154.9730 0.0761269
4 44.45530 0.2608010
5 13.02900 0.6164620
6 1.827730 0.2210060
S 3
1 20.96420 0.114660
2 4.803310 0.919999
3 1.459330 -0.00303068
S 1
1 0.4834560 1.000000
S 1
1 0.1455850 1.000000
S 1
1 0.0438000 1.0000000
P 3
1 20.96420 0.0402487
2 4.803310 0.237594
3 1.459330 0.815854
P 1
1 0.4834560 1.000000
P 1
1 0.1455850 1.000000
P 1
1 0.0438000 1.0000000
D 1
1 1.2520000 1.0000000
D 1
1 0.3130000 1.0000000
NITROGEN
S 6
1 6293.480 0.00196979
2 949.0440 0.0149613
3 218.7760 0.0735006
4 63.69160 0.2489370
5 18.82820 0.6024600
6 2.720230 0.2562020
S 3
1 30.63310 0.111906
2 7.026140 0.921666
3 2.112050 -0.00256919
S 1
1 0.684009 1.000000
S 1
1 0.200878 1.000000
S 1
1 0.0639000 1.0000000
P 3
1 30.63310 0.0383119
2 7.026140 0.237403
3 2.112050 0.817592
P 1
1 0.684009 1.000000
P 1
1 0.200878 1.000000
P 1
1 0.0639000 1.0000000
D 1
1 1.8260000 1.0000000
D 1
1 0.4565000 1.0000000
OXYGEN
S 6
1 8588.500 0.00189515
2 1297.230 0.0143859
3 299.2960 0.0707320
4 87.37710 0.2400010
5 25.67890 0.5947970
6 3.740040 0.2808020
S 3
1 42.11750 0.113889
2 9.628370 0.920811
3 2.853320 -0.00327447
S 1
1 0.905661 1.000000
S 1
1 0.255611 1.000000
S 1
1 0.0845000 1.0000000
P 3
1 42.11750 0.0365114
2 9.628370 0.237153
3 2.853320 0.819702
P 1
1 0.905661 1.000000
P 1
1 0.255611 1.000000
P 1
1 0.0845000 1.0000000
D 1
1 2.5840000 1.0000000
D 1
1 0.6460000 1.0000000
FLUORINE
S 6
1 11427.10 0.00180093
2 1722.350 0.0137419
3 395.7460 0.0681334
4 115.1390 0.2333250
5 33.60260 0.5890860
6 4.919010 0.2995050
S 3
1 55.44410 0.114536
2 12.63230 0.920512
3 3.717560 -0.00337804
S 1
1 1.165450 1.000000
S 1
1 0.321892 1.000000
S 1
1 0.1076000 1.0000000
P 3
1 55.44410 0.0354609
2 12.63230 0.237451
3 3.717560 0.820458
P 1
1 1.165450 1.000000
P 1
1 0.321892 1.000000
P 1
1 0.1076000 1.0000000
D 1
1 3.5000000 1.0000000
D 1
1 0.8750000 1.0000000
NEON
S 6
1 13995.70 0.00183276
2 2117.100 0.0138827
3 490.4250 0.0680687
4 143.8330 0.2313280
5 41.92650 0.5858900
6 6.156840 0.3058830
S 3
1 69.12110 0.1191490
2 15.83500 0.9173750
3 4.673260 -0.00405839
S 1
1 1.457560 1.000000
S 1
1 0.397057 1.000000
S 1
1 0.1300000 1.0000000
P 3
1 69.12110 0.0356574
2 15.83500 0.2394770
3 4.673260 0.8184610
P 1
1 1.457560 1.000000
P 1
1 0.397057 1.000000
P 1
1 0.1300000 1.0000000
D 1
1 4.6080000 1.0000000
D 1
1 1.1520000 1.0000000
SODIUM
S 6
1 36166.4 0.001032
2 5372.58 0.008071
3 1213.21 0.042129
4 339.623 0.169789
5 109.553 0.514621
6 38.7773 0.379817
S 3
1 38.7773 0.374762
2 14.5759 0.575769
3 5.26993 0.112933
S 1
1 1.82777 1.000000
S 1
1 0.619948 1.000000
S 1
1 0.057240 1.000000
S 1
1 0.024048 1.000000
S 1
1 0.0076000 1.0000000
P 4
1 144.645 0.011485
2 33.9074 0.082383
3 10.6285 0.319658
4 3.82389 0.701295
P 2
1 1.44429 0.638506
2 0.552621 0.425365
P 1
1 0.188720 1.000000
P 1
1 0.046501 1.000000
P 1
1 0.016285 1.000000
P 1
1 0.0076000 1.0000000
D 1
1 0.3500000 1.0000000
D 1
1 0.0875000 1.0000000
MAGNESIUM
S 6
1 43866.5 0.000918
2 6605.37 0.007047
3 1513.26 0.035941
4 432.317 0.141461
5 142.149 0.426764
6 51.3983 0.497975
S 3
1 51.3983 0.251355
2 19.9196 0.618671
3 8.02474 0.188417
S 1
1 2.50817 1.000000
S 1
1 0.871531 1.000000
S 1
1 0.108188 1.000000
S 1
1 0.040130 1.000000
S 1
1 0.0146000 1.0000000
P 4
1 193.854 0.010188
2 45.4420 0.075360
3 14.1864 0.307419
4 5.05751 0.717575
P 2
1 1.888610 0.667339
2 0.722652 0.394649
P 1
1 0.236417 1.000000
P 1
1 0.093358 1.000000
P 1
1 0.034809 1.000000
P 1
1 0.0146000 1.0000000
D 1
1 0.3500000 1.0000000
D 1
1 0.0875000 1.0000000
ALUMINUM
S 6
1 54866.489 0.000839
2 8211.7665 0.006527
3 1866.1761 0.033666
4 531.12934 0.132902
5 175.11797 0.401266
6 64.005500 0.531338
S 3
1 64.005500 0.202305
2 25.292507 0.624790
3 10.534910 0.227439
S 1
1 3.2067110 1.000000
S 1
1 1.152555 1.000000
S 1
1 0.1766780 1.000000
S 1
1 0.0652370 1.000000
S 1
1 0.0318000 1.0000000
P 4
1 259.28362 0.009448
2 61.076870 0.070974
3 19.303237 0.295636
4 7.0108820 0.728219
P 2
1 2.6738650 0.644467
2 1.0365960 0.417413
P 1
1 0.3168190 1.000000
P 1
1 0.1142570 1.000000
P 1
1 0.041397 1.000000
P 1
1 0.0318000 1.0000000
D 1
1 0.6500000 1.0000000
D 1
1 0.1625000 1.0000000
SILICON
S 6
1 69379.230 0.000757
2 10354.940 0.005932
3 2333.8796 0.031088
4 657.14295 0.124967
5 214.30113 0.386897
6 77.629168 0.554888
S 3
1 77.629168 0.177881
2 30.630807 0.627765
3 12.801295 0.247623
S 1
1 3.9268660 1.000000
S 1
1 1.4523430 1.000000
S 1
1 0.256234 1.000000
S 1
1 0.094279 1.000000
S 1
1 0.0331000 1.0000000
P 4
1 335.48319 0.008866
2 78.900366 0.068299
3 24.988150 0.290958
4 9.2197110 0.732117
P 2
1 3.6211400 0.619879
2 1.4513100 0.439148
P 1
1 0.504977 1.000000
P 1
1 0.186317 1.000000
P 1
1 0.065432 1.000000
P 1
1 0.0331000 1.0000000
D 1
1 0.9000000 1.0000000
D 1
1 0.2250000 1.0000000
PHOSPHORUS
S 6
1 77492.4 0.000781
2 11605.8 0.006068
3 2645.96 0.031160
4 754.976 0.123431
5 248.755 0.378209
6 91.1565 0.563262
S 3
1 91.1565 0.160255
2 36.2257 0.627647
3 15.2113 0.263849
S 1
1 4.79417 1.000000
S 1
1 1.80793 1.000000
S 1
1 0.356816 1.000000
S 1
1 0.114783 1.000000
S 1
1 0.0348000 1.0000000
P 4
1 384.843 0.009206
2 90.5521 0.069874
3 29.1339 0.292470
4 10.8862 0.728103
P 2
1 4.35259 0.628349
2 1.77706 0.428044
P 1
1 0.697005 1.000000
P 1
1 0.253532 1.000000
P 1
1 0.068493 1.000000
P 1
1 0.0348000 1.0000000
D 1
1 1.1000000 1.0000000
D 1
1 0.2750000 1.0000000
SULFUR
S 6
1 93413.4 0.000743
2 13961.7 0.005793
3 3169.91 0.029954
4 902.456 0.119028
5 297.158 0.368432
6 108.702 0.577299
S 3
1 108.702 0.143186
2 43.1553 0.624465
3 18.1079 0.283366
S 1
1 5.56009 1.000000
S 1
1 2.13183 1.000000
S 1
1 0.420403 1.000000
S 1
1 0.136045 1.000000
S 1
1 0.0405000 1.0000000
P 4
1 495.040 0.008309
2 117.221 0.064024
3 37.7749 0.277614
4 14.0584 0.745076
P 2
1 5.56574 0.613712
2 2.26297 0.443818
P 1
1 0.807994 1.000000
P 1
1 0.277460 1.000000
P 1
1 0.077141 1.000000
P 1
1 0.0405000 1.0000000
D 1
1 1.3000000 1.0000000
D 1
1 0.3250000 1.0000000
CHLORINE
S 6
1 105819.0 0.000738
2 15872.00 0.005718
3 3619.650 0.029495
4 1030.800 0.117286
5 339.9080 0.362949
6 124.5380 0.584149
S 3
1 124.5380 0.134177
2 49.51350 0.624250
3 20.80560 0.291756
S 1
1 6.583460 1.000000
S 1
1 2.564680 1.000000
S 1
1 0.559763 1.000000
S 1
1 0.183273 1.000000
S 1
1 0.0483000 1.0000000
P 5
1 589.7760 0.002391
2 139.8490 0.018504
3 45.14130 0.081377
4 16.87330 0.221552
5 6.741100 0.772569
P 2
1 6.741100 -1.572244
2 2.771520 0.992389
P 1
1 1.023870 1.000000
P 1
1 0.381368 1.000000
P 1
1 0.109437 1.000000
P 1
1 0.0483000 1.0000000
D 1
1 1.5000000 1.0000000
D 1
1 0.3750000 1.0000000
ARGON
S 6
1 118022.38 0.000747
2 17683.541 0.005790
3 4027.7657 0.029919
4 1145.3977 0.119206
5 377.16375 0.369028
6 138.15969 0.576459
S 3
1 138.15969 0.143927
2 54.989117 0.622938
3 23.170667 0.283964
S 1
1 7.3778600 1.000000
S 1
1 2.9236880 1.000000
S 1
1 0.6504050 1.000000
S 1
1 0.2328250 1.000000
S 1
1 0.0600000 1.0000000
P 5
1 663.06201 0.003082
2 157.09281 0.024165
3 50.231100 0.108223
4 18.635345 0.294192
5 7.4465370 0.687862
P 2
1 7.4465370 -0.1214482
2 3.0956980 0.1632370
P 1
1 1.1064630 1.000000
P 1
1 0.4156010 1.000000
P 1
1 0.1454490 1.000000
P 1
1 0.0600000 1.0000000
D 1
1 1.7000000 1.0000000
D 1
1 0.4250000 1.0000000
POTASSIUM
S 6
1 182594. 0.000227747
2 27369.0 0.00176640
3 6229.17 0.00919497
4 1764.58 0.03745510
5 577.051 0.12204500
6 210.249 0.29899000
S 2
1 82.6178 0.405147
2 33.2332 0.292532
S 1
1 8.10649 1.000000
S 1
1 3.33403 1.000000
S 1
1 0.845544 1.000000
S 1
1 0.3282160 1.000000
S 1
1 0.0364035 1.000000
S 1
1 0.0176463 1.000000
S 1
1 0.0047000 1.0000000
P 3
1 891.054 0.00218429
2 211.016 0.0175891
3 67.6714 0.0817775
P 3
1 25.2715 0.245656
2 10.1390 0.433984
3 4.20186 0.362377
P 1
1 1.62507 1.000000
P 1
1 0.64377 1.000000
P 1
1 0.24613 1.000000
P 1
1 0.04544 1.000000
P 1
1 0.01616 1.000000
P 1
1 0.0047000 1.0000000
D 3
1 13.37 0.0316016
2 3.421 0.156879
3 1.063 0.390582
D 1
1 0.4580000 1.0000000
D 1
1 0.1145000 1.0000000
CALCIUM
S 6
1 202699. 0.000222964
2 30382.5 0.00172932
3 6915.08 0.00900226
4 1959.02 0.0366699
5 640.936 0.119410
6 233.977 0.291825
S 2
1 92.2892 0.404415
2 37.2545 0.296313
S 1
1 9.13198 1.000000
S 1
1 3.81779 1.000000
S 1
1 1.04935 1.000000
S 1
1 0.428660 1.000000
S 1
1 0.0628226 1.000000
S 1
1 0.0260162 1.000000
S 1
1 0.0071000 1.0000000
P 3
1 1019.76 0.00205986
2 241.596 0.01665010
3 77.6370 0.07776460
P 3
1 29.1154 0.241806
2 11.7626 0.432578
3 4.92289 0.367325
P 1
1 1.90645 1.000000
P 1
1 0.73690 1.000000
P 1
1 0.27642 1.000000
P 1
1 0.06027 1.000000
P 1
1 0.01791 1.000000
P 1
1 0.0071000 1.0000000
D 3
1 15.08 0.0368947
2 3.926 0.1778200
3 1.233 0.4255130
D 1
1 0.5200000 1.0000000
D 1
1 0.1300000 1.0000000
$END

708
basis/6-311++g_3df_3pd
View File

@ -1,708 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-311++G(3df,3pd)
! Description: 6-311++G(3df,3pd)
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.325840 1.000000
S 1
1 0.102741 1.000000
S 1
1 0.0360000 1.0000000
P 1
1 3.0000 1.000000
P 1
1 0.7500 1.000000
P 1
1 0.1875 1.000000
D 1
1 1.0000 1.000000
LITHIUM
S 6
1 900.4600 0.00228704
2 134.4330 0.0176350
3 30.43650 0.0873434
4 8.626390 0.2809770
5 2.483320 0.6587410
6 0.303179 0.118712
S 3
1 4.868900 0.0933293
2 0.856924 0.9430450
3 0.243227 -0.00279827
S 1
1 0.0635070 1.000000
S 1
1 0.0243683 1.000000
S 1
1 0.0074000 1.0000000
P 3
1 4.868900 0.0327661
2 0.856924 0.1597920
3 0.243227 0.8856670
P 1
1 0.0635070 1.000000
P 1
1 0.0243683 1.000000
P 1
1 0.0074000 1.0000000
D 1
1 0.800 1.000000
D 1
1 0.200 1.000000
D 1
1 0.050 1.000000
F 1
1 0.1500000 1.0000000
BERYLLIUM
S 6
1 1682.800 0.00228574
2 251.7150 0.0175938
3 57.41160 0.0863315
4 16.51710 0.2818350
5 4.853640 0.6405940
6 0.626863 0.1444670
S 3
1 8.309380 0.108621
2 1.740750 0.927301
3 0.485816 -0.00297169
S 1
1 0.163613 1.000000
S 1
1 0.0567285 1.000000
S 1
1 0.0207000 1.0000000
P 3
1 8.309380 0.0361344
2 1.740750 0.216958
3 0.485816 0.841839
P 1
1 0.163613 1.000000
P 1
1 0.0567285 1.000000
P 1
1 0.0207000 1.0000000
D 1
1 1.02000 1.000000
D 1
1 0.25500 1.000000
D 1
1 0.06375 1.000000
F 1
1 0.2600000 1.0000000
BORON
S 6
1 2858.890 0.00215375
2 428.1400 0.0165823
3 97.52820 0.0821870
4 27.96930 0.2766180
5 8.215770 0.6293160
6 1.112780 0.1737700
S 3
1 13.24150 0.117443
2 3.001660 0.918002
3 0.912856 -0.00265105
S 1
1 0.315454 1.000000
S 1
1 0.0988563 1.000000
S 1
1 0.0315000 1.0000000
P 3
1 13.24150 0.0418100
2 3.001660 0.236575
3 0.912856 0.816214
P 1
1 0.315454 1.000000
P 1
1 0.0988563 1.000000
P 1
1 0.0315000 1.0000000
D 1
1 1.60400 1.000000
D 1
1 0.40100 1.000000
D 1
1 0.10025 1.000000
F 1
1 0.5000000 1.0000000
CARBON
S 6
1 4563.240 0.00196665
2 682.0240 0.0152306
3 154.9730 0.0761269
4 44.45530 0.2608010
5 13.02900 0.6164620
6 1.827730 0.2210060
S 3
1 20.96420 0.114660
2 4.803310 0.919999
3 1.459330 -0.00303068
S 1
1 0.4834560 1.000000
S 1
1 0.1455850 1.000000
S 1
1 0.0438000 1.0000000
P 3
1 20.96420 0.0402487
2 4.803310 0.237594
3 1.459330 0.815854
P 1
1 0.4834560 1.000000
P 1
1 0.1455850 1.000000
P 1
1 0.0438000 1.0000000
D 1
1 2.50400 1.000000
D 1
1 0.62600 1.000000
D 1
1 0.15650 1.000000
F 1
1 0.8000000 1.0000000
NITROGEN
S 6
1 6293.480 0.00196979
2 949.0440 0.0149613
3 218.7760 0.0735006
4 63.69160 0.2489370
5 18.82820 0.6024600
6 2.720230 0.2562020
S 3
1 30.63310 0.111906
2 7.026140 0.921666
3 2.112050 -0.00256919
S 1
1 0.684009 1.000000
S 1
1 0.200878 1.000000
S 1
1 0.0639000 1.0000000
P 3
1 30.63310 0.0383119
2 7.026140 0.237403
3 2.112050 0.817592
P 1
1 0.684009 1.000000
P 1
1 0.200878 1.000000
P 1
1 0.0639000 1.0000000
D 1
1 3.65200 1.000000
D 1
1 0.91300 1.000000
D 1
1 0.22825 1.000000
F 1
1 1.0000000 1.0000000
OXYGEN
S 6
1 8588.500 0.00189515
2 1297.230 0.0143859
3 299.2960 0.0707320
4 87.37710 0.2400010
5 25.67890 0.5947970
6 3.740040 0.2808020
S 3
1 42.11750 0.113889
2 9.628370 0.920811
3 2.853320 -0.00327447
S 1
1 0.905661 1.000000
S 1
1 0.255611 1.000000
S 1
1 0.0845000 1.0000000
P 3
1 42.11750 0.0365114
2 9.628370 0.237153
3 2.853320 0.819702
P 1
1 0.905661 1.000000
P 1
1 0.255611 1.000000
P 1
1 0.0845000 1.0000000
D 1
1 5.16000 1.000000
D 1
1 1.29200 1.000000
D 1
1 0.32250 1.000000
F 1
1 1.4000000 1.0000000
FLUORINE
S 6
1 11427.10 0.00180093
2 1722.350 0.0137419
3 395.7460 0.0681334
4 115.1390 0.2333250
5 33.60260 0.5890860
6 4.919010 0.2995050
S 3
1 55.44410 0.114536
2 12.63230 0.920512
3 3.717560 -0.00337804
S 1
1 1.165450 1.000000
S 1
1 0.321892 1.000000
S 1
1 0.1076000 1.0000000
P 3
1 55.44410 0.0354609
2 12.63230 0.237451
3 3.717560 0.820458
P 1
1 1.165450 1.000000
P 1
1 0.321892 1.000000
P 1
1 0.1076000 1.0000000
D 1
1 7.0000 1.000000
D 1
1 1.7500 1.000000
D 1
1 0.43750 1.000000
F 1
1 1.8500000 1.0000000
NEON
S 6
1 13995.70 0.00183276
2 2117.100 0.0138827
3 490.4250 0.0680687
4 143.8330 0.2313280
5 41.92650 0.5858900
6 6.156840 0.3058830
S 3
1 69.12110 0.1191490
2 15.83500 0.9173750
3 4.673260 -0.00405839
S 1
1 1.457560 1.000000
S 1
1 0.397057 1.000000
S 1
1 0.1300000 1.0000000
P 3
1 69.12110 0.0356574
2 15.83500 0.2394770
3 4.673260 0.8184610
P 1
1 1.457560 1.000000
P 1
1 0.397057 1.000000
P 1
1 0.1300000 1.0000000
D 1
1 9.2160 1.000000
D 1
1 2.3040 1.000000
D 1
1 0.5760 1.000000
F 1
1 2.5000000 1.0000000
SODIUM
S 6
1 36166.4 0.001032
2 5372.58 0.008071
3 1213.21 0.042129
4 339.623 0.169789
5 109.553 0.514621
6 38.7773 0.379817
S 3
1 38.7773 0.374762
2 14.5759 0.575769
3 5.26993 0.112933
S 1
1 1.82777 1.000000
S 1
1 0.619948 1.000000
S 1
1 0.057240 1.000000
S 1
1 0.024048 1.000000
S 1
1 0.0076000 1.0000000
P 4
1 144.645 0.011485
2 33.9074 0.082383
3 10.6285 0.319658
4 3.82389 0.701295
P 2
1 1.44429 0.638506
2 0.552621 0.425365
P 1
1 0.188720 1.000000
P 1
1 0.046501 1.000000
P 1
1 0.016285 1.000000
P 1
1 0.0076000 1.0000000
D 1
1 0.7000 1.000000
D 1
1 0.1750 1.000000
D 1
1 0.04375 1.000000
F 1
1 0.1500000 1.0000000
MAGNESIUM
S 6
1 43866.5 0.000918
2 6605.37 0.007047
3 1513.26 0.035941
4 432.317 0.141461
5 142.149 0.426764
6 51.3983 0.497975
S 3
1 51.3983 0.251355
2 19.9196 0.618671
3 8.02474 0.188417
S 1
1 2.50817 1.000000
S 1
1 0.871531 1.000000
S 1
1 0.108188 1.000000
S 1
1 0.040130 1.000000
S 1
1 0.0146000 1.0000000
P 4
1 193.854 0.010188
2 45.4420 0.075360
3 14.1864 0.307419
4 5.05751 0.717575
P 2
1 1.888610 0.667339
2 0.722652 0.394649
P 1
1 0.236417 1.000000
P 1
1 0.093358 1.000000
P 1
1 0.034809 1.000000
P 1
1 0.0146000 1.0000000
D 1
1 0.7000 1.000000
D 1
1 0.1750 1.000000
D 1
1 0.04375 1.000000
F 1
1 0.2000000 1.0000000
ALUMINUM
S 6
1 54866.489 0.000839
2 8211.7665 0.006527
3 1866.1761 0.033666
4 531.12934 0.132902
5 175.11797 0.401266
6 64.005500 0.531338
S 3
1 64.005500 0.202305
2 25.292507 0.624790
3 10.534910 0.227439
S 1
1 3.2067110 1.000000
S 1
1 1.152555 1.000000
S 1
1 0.1766780 1.000000
S 1
1 0.0652370 1.000000
S 1
1 0.0318000 1.0000000
P 4
1 259.28362 0.009448
2 61.076870 0.070974
3 19.303237 0.295636
4 7.0108820 0.728219
P 2
1 2.6738650 0.644467
2 1.0365960 0.417413
P 1
1 0.3168190 1.000000
P 1
1 0.1142570 1.000000
P 1
1 0.041397 1.000000
P 1
1 0.0318000 1.0000000
D 1
1 1.3000 1.000000
D 1
1 0.3250 1.000000
D 1
1 0.08125 1.000000
F 1
1 0.2500000 1.0000000
SILICON
S 6
1 69379.230 0.000757
2 10354.940 0.005932
3 2333.8796 0.031088
4 657.14295 0.124967
5 214.30113 0.386897
6 77.629168 0.554888
S 3
1 77.629168 0.177881
2 30.630807 0.627765
3 12.801295 0.247623
S 1
1 3.9268660 1.000000
S 1
1 1.4523430 1.000000
S 1
1 0.256234 1.000000
S 1
1 0.094279 1.000000
S 1
1 0.0331000 1.0000000
P 4
1 335.48319 0.008866
2 78.900366 0.068299
3 24.988150 0.290958
4 9.2197110 0.732117
P 2
1 3.6211400 0.619879
2 1.4513100 0.439148
P 1
1 0.504977 1.000000
P 1
1 0.186317 1.000000
P 1
1 0.065432 1.000000
P 1
1 0.0331000 1.0000000
D 1
1 1.8000 1.000000
D 1
1 0.4500 1.000000
D 1
1 0.1125 1.000000
F 1
1 0.3200000 1.0000000
PHOSPHORUS
S 6
1 77492.4 0.000781
2 11605.8 0.006068
3 2645.96 0.031160
4 754.976 0.123431
5 248.755 0.378209
6 91.1565 0.563262
S 3
1 91.1565 0.160255
2 36.2257 0.627647
3 15.2113 0.263849
S 1
1 4.79417 1.000000
S 1
1 1.80793 1.000000
S 1
1 0.356816 1.000000
S 1
1 0.114783 1.000000
S 1
1 0.0348000 1.0000000
P 4
1 384.843 0.009206
2 90.5521 0.069874
3 29.1339 0.292470
4 10.8862 0.728103
P 2
1 4.35259 0.628349
2 1.77706 0.428044
P 1
1 0.697005 1.000000
P 1
1 0.253532 1.000000
P 1
1 0.068493 1.000000
P 1
1 0.0348000 1.0000000
D 1
1 2.2000 1.000000
D 1
1 0.5500 1.000000
D 1
1 0.1375 1.000000
F 1
1 0.4500000 1.0000000
SULFUR
S 6
1 93413.4 0.000743
2 13961.7 0.005793
3 3169.91 0.029954
4 902.456 0.119028
5 297.158 0.368432
6 108.702 0.577299
S 3
1 108.702 0.143186
2 43.1553 0.624465
3 18.1079 0.283366
S 1
1 5.56009 1.000000
S 1
1 2.13183 1.000000
S 1
1 0.420403 1.000000
S 1
1 0.136045 1.000000
S 1
1 0.0405000 1.0000000
P 4
1 495.040 0.008309
2 117.221 0.064024
3 37.7749 0.277614
4 14.0584 0.745076
P 2
1 5.56574 0.613712
2 2.26297 0.443818
P 1
1 0.807994 1.000000
P 1
1 0.277460 1.000000
P 1
1 0.077141 1.000000
P 1
1 0.0405000 1.0000000
D 1
1 2.6000 1.000000
D 1
1 0.6500 1.000000
D 1
1 0.1625 1.000000
F 1
1 0.5500000 1.0000000
CHLORINE
S 6
1 105819.0 0.000738
2 15872.00 0.005718
3 3619.650 0.029495
4 1030.800 0.117286
5 339.9080 0.362949
6 124.5380 0.584149
S 3
1 124.5380 0.134177
2 49.51350 0.624250
3 20.80560 0.291756
S 1
1 6.583460 1.000000
S 1
1 2.564680 1.000000
S 1
1 0.559763 1.000000
S 1
1 0.183273 1.000000
S 1
1 0.0483000 1.0000000
P 5
1 589.7760 0.002391
2 139.8490 0.018504
3 45.14130 0.081377
4 16.87330 0.221552
5 6.741100 0.772569
P 2
1 6.741100 -1.572244
2 2.771520 0.992389
P 1
1 1.023870 1.000000
P 1
1 0.381368 1.000000
P 1
1 0.109437 1.000000
P 1
1 0.0483000 1.0000000
D 1
1 3.0000 1.000000
D 1
1 0.7500 1.000000
D 1
1 0.1875 1.000000
F 1
1 0.7000000 1.0000000
ARGON
S 6
1 118022.38 0.000747
2 17683.541 0.005790
3 4027.7657 0.029919
4 1145.3977 0.119206
5 377.16375 0.369028
6 138.15969 0.576459
S 3
1 138.15969 0.143927
2 54.989117 0.622938
3 23.170667 0.283964
S 1
1 7.3778600 1.000000
S 1
1 2.9236880 1.000000
S 1
1 0.6504050 1.000000
S 1
1 0.2328250 1.000000
S 1
1 0.0600000 1.0000000
P 5
1 663.06201 0.003082
2 157.09281 0.024165
3 50.231100 0.108223
4 18.635345 0.294192
5 7.4465370 0.687862
P 2
1 7.4465370 -0.1214482
2 3.0956980 0.1632370
P 1
1 1.1064630 1.000000
P 1
1 0.4156010 1.000000
P 1
1 0.1454490 1.000000
P 1
1 0.0600000 1.0000000
D 1
1 3.4000 1.000000
D 1
1 0.8500 1.000000
D 1
1 0.2125 1.000000
F 1
1 0.8500000 1.0000000
$END

711
basis/6-311++g_star_star
View File

@ -1,711 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-311++G**
! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with
! diffuse+polarization on all atoms
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.325840 1.000000
S 1
1 0.102741 1.000000
S 1
1 0.0360000 1.0000000
P 1
1 0.750 1.000000
LITHIUM
S 6
1 900.4600 0.00228704
2 134.4330 0.0176350
3 30.43650 0.0873434
4 8.626390 0.2809770
5 2.483320 0.6587410
6 0.303179 0.118712
S 3
1 4.868900 0.0933293
2 0.856924 0.9430450
3 0.243227 -0.00279827
S 1
1 0.0635070 1.000000
S 1
1 0.0243683 1.000000
S 1
1 0.0074000 1.0000000
P 3
1 4.868900 0.0327661
2 0.856924 0.1597920
3 0.243227 0.8856670
P 1
1 0.0635070 1.000000
P 1
1 0.0243683 1.000000
P 1
1 0.0074000 1.0000000
D 1
1 0.200 1.000000
BERYLLIUM
S 6
1 1682.800 0.00228574
2 251.7150 0.0175938
3 57.41160 0.0863315
4 16.51710 0.2818350
5 4.853640 0.6405940
6 0.626863 0.1444670
S 3
1 8.309380 0.108621
2 1.740750 0.927301
3 0.485816 -0.00297169
S 1
1 0.163613 1.000000
S 1
1 0.0567285 1.000000
S 1
1 0.0207000 1.0000000
P 3
1 8.309380 0.0361344
2 1.740750 0.216958
3 0.485816 0.841839
P 1
1 0.163613 1.000000
P 1
1 0.0567285 1.000000
P 1
1 0.0207000 1.0000000
D 1
1 0.255 1.000000
BORON
S 6
1 2858.890 0.00215375
2 428.1400 0.0165823
3 97.52820 0.0821870
4 27.96930 0.2766180
5 8.215770 0.6293160
6 1.112780 0.1737700
S 3
1 13.24150 0.117443
2 3.001660 0.918002
3 0.912856 -0.00265105
S 1
1 0.315454 1.000000
S 1
1 0.0988563 1.000000
S 1
1 0.0315000 1.0000000
P 3
1 13.24150 0.0418100
2 3.001660 0.236575
3 0.912856 0.816214
P 1
1 0.315454 1.000000
P 1
1 0.0988563 1.000000
P 1
1 0.0315000 1.0000000
D 1
1 0.401 1.000000
CARBON
S 6
1 4563.240 0.00196665
2 682.0240 0.0152306
3 154.9730 0.0761269
4 44.45530 0.2608010
5 13.02900 0.6164620
6 1.827730 0.2210060
S 3
1 20.96420 0.114660
2 4.803310 0.919999
3 1.459330 -0.00303068
S 1
1 0.4834560 1.000000
S 1
1 0.1455850 1.000000
S 1
1 0.0438000 1.0000000
P 3
1 20.96420 0.0402487
2 4.803310 0.237594
3 1.459330 0.815854
P 1
1 0.4834560 1.000000
P 1
1 0.1455850 1.000000
P 1
1 0.0438000 1.0000000
D 1
1 0.626 1.000000
NITROGEN
S 6
1 6293.480 0.00196979
2 949.0440 0.0149613
3 218.7760 0.0735006
4 63.69160 0.2489370
5 18.82820 0.6024600
6 2.720230 0.2562020
S 3
1 30.63310 0.111906
2 7.026140 0.921666
3 2.112050 -0.00256919
S 1
1 0.684009 1.000000
S 1
1 0.200878 1.000000
S 1
1 0.0639000 1.0000000
P 3
1 30.63310 0.0383119
2 7.026140 0.237403
3 2.112050 0.817592
P 1
1 0.684009 1.000000
P 1
1 0.200878 1.000000
P 1
1 0.0639000 1.0000000
D 1
1 0.913 1.000000
OXYGEN
S 6
1 8588.500 0.00189515
2 1297.230 0.0143859
3 299.2960 0.0707320
4 87.37710 0.2400010
5 25.67890 0.5947970
6 3.740040 0.2808020
S 3
1 42.11750 0.113889
2 9.628370 0.920811
3 2.853320 -0.00327447
S 1
1 0.905661 1.000000
S 1
1 0.255611 1.000000
S 1
1 0.0845000 1.0000000
P 3
1 42.11750 0.0365114
2 9.628370 0.237153
3 2.853320 0.819702
P 1
1 0.905661 1.000000
P 1
1 0.255611 1.000000
P 1
1 0.0845000 1.0000000
D 1
1 1.292 1.000000
FLUORINE
S 6
1 11427.10 0.00180093
2 1722.350 0.0137419
3 395.7460 0.0681334
4 115.1390 0.2333250
5 33.60260 0.5890860
6 4.919010 0.2995050
S 3
1 55.44410 0.114536
2 12.63230 0.920512
3 3.717560 -0.00337804
S 1
1 1.165450 1.000000
S 1
1 0.321892 1.000000
S 1
1 0.1076000 1.0000000
P 3
1 55.44410 0.0354609
2 12.63230 0.237451
3 3.717560 0.820458
P 1
1 1.165450 1.000000
P 1
1 0.321892 1.000000
P 1
1 0.1076000 1.0000000
D 1
1 1.750 1.000000
NEON
S 6
1 13995.70 0.00183276
2 2117.100 0.0138827
3 490.4250 0.0680687
4 143.8330 0.2313280
5 41.92650 0.5858900
6 6.156840 0.3058830
S 3
1 69.12110 0.1191490
2 15.83500 0.9173750
3 4.673260 -0.00405839
S 1
1 1.457560 1.000000
S 1
1 0.397057 1.000000
S 1
1 0.1300000 1.0000000
P 3
1 69.12110 0.0356574
2 15.83500 0.2394770
3 4.673260 0.8184610
P 1
1 1.457560 1.000000
P 1
1 0.397057 1.000000
P 1
1 0.1300000 1.0000000
D 1
1 2.304 1.000000
SODIUM
S 6
1 36166.4 0.001032
2 5372.58 0.008071
3 1213.21 0.042129
4 339.623 0.169789
5 109.553 0.514621
6 38.7773 0.379817
S 3
1 38.7773 0.374762
2 14.5759 0.575769
3 5.26993 0.112933
S 1
1 1.82777 1.000000
S 1
1 0.619948 1.000000
S 1
1 0.057240 1.000000
S 1
1 0.024048 1.000000
S 1
1 0.0076000 1.0000000
P 4
1 144.645 0.011485
2 33.9074 0.082383
3 10.6285 0.319658
4 3.82389 0.701295
P 2
1 1.44429 0.638506
2 0.552621 0.425365
P 1
1 0.188720 1.000000
P 1
1 0.046501 1.000000
P 1
1 0.016285 1.000000
P 1
1 0.0076000 1.0000000
D 1
1 0.1750000 1.0000000
MAGNESIUM
S 6
1 43866.5 0.000918
2 6605.37 0.007047
3 1513.26 0.035941
4 432.317 0.141461
5 142.149 0.426764
6 51.3983 0.497975
S 3
1 51.3983 0.251355
2 19.9196 0.618671
3 8.02474 0.188417
S 1
1 2.50817 1.000000
S 1
1 0.871531 1.000000
S 1
1 0.108188 1.000000
S 1
1 0.040130 1.000000
S 1
1 0.0146000 1.0000000
P 4
1 193.854 0.010188
2 45.4420 0.075360
3 14.1864 0.307419
4 5.05751 0.717575
P 2
1 1.888610 0.667339
2 0.722652 0.394649
P 1
1 0.236417 1.000000
P 1
1 0.093358 1.000000
P 1
1 0.034809 1.000000
P 1
1 0.0146000 1.0000000
D 1
1 0.1750000 1.0000000
ALUMINUM
S 6
1 54866.489 0.000839
2 8211.7665 0.006527
3 1866.1761 0.033666
4 531.12934 0.132902
5 175.11797 0.401266
6 64.005500 0.531338
S 3
1 64.005500 0.202305
2 25.292507 0.624790
3 10.534910 0.227439
S 1
1 3.2067110 1.000000
S 1
1 1.152555 1.000000
S 1
1 0.1766780 1.000000
S 1
1 0.0652370 1.000000
S 1
1 0.0318000 1.0000000
P 4
1 259.28362 0.009448
2 61.076870 0.070974
3 19.303237 0.295636
4 7.0108820 0.728219
P 2
1 2.6738650 0.644467
2 1.0365960 0.417413
P 1
1 0.3168190 1.000000
P 1
1 0.1142570 1.000000
P 1
1 0.041397 1.000000
P 1
1 0.0318000 1.0000000
D 1
1 0.3250000 1.0000000
SILICON
S 6
1 69379.230 0.000757
2 10354.940 0.005932
3 2333.8796 0.031088
4 657.14295 0.124967
5 214.30113 0.386897
6 77.629168 0.554888
S 3
1 77.629168 0.177881
2 30.630807 0.627765
3 12.801295 0.247623
S 1
1 3.9268660 1.000000
S 1
1 1.4523430 1.000000
S 1
1 0.256234 1.000000
S 1
1 0.094279 1.000000
S 1
1 0.0331000 1.0000000
P 4
1 335.48319 0.008866
2 78.900366 0.068299
3 24.988150 0.290958
4 9.2197110 0.732117
P 2
1 3.6211400 0.619879
2 1.4513100 0.439148
P 1
1 0.504977 1.000000
P 1
1 0.186317 1.000000
P 1
1 0.065432 1.000000
P 1
1 0.0331000 1.0000000
D 1
1 0.4500000 1.0000000
PHOSPHORUS
S 6
1 77492.4 0.000781
2 11605.8 0.006068
3 2645.96 0.031160
4 754.976 0.123431
5 248.755 0.378209
6 91.1565 0.563262
S 3
1 91.1565 0.160255
2 36.2257 0.627647
3 15.2113 0.263849
S 1
1 4.79417 1.000000
S 1
1 1.80793 1.000000
S 1
1 0.356816 1.000000
S 1
1 0.114783 1.000000
S 1
1 0.0348000 1.0000000
P 4
1 384.843 0.009206
2 90.5521 0.069874
3 29.1339 0.292470
4 10.8862 0.728103
P 2
1 4.35259 0.628349
2 1.77706 0.428044
P 1
1 0.697005 1.000000
P 1
1 0.253532 1.000000
P 1
1 0.068493 1.000000
P 1
1 0.0348000 1.0000000
D 1
1 0.5500000 1.0000000
SULFUR
S 6
1 93413.4 0.000743
2 13961.7 0.005793
3 3169.91 0.029954
4 902.456 0.119028
5 297.158 0.368432
6 108.702 0.577299
S 3
1 108.702 0.143186
2 43.1553 0.624465
3 18.1079 0.283366
S 1
1 5.56009 1.000000
S 1
1 2.13183 1.000000
S 1
1 0.420403 1.000000
S 1
1 0.136045 1.000000
S 1
1 0.0405000 1.0000000
P 4
1 495.040 0.008309
2 117.221 0.064024
3 37.7749 0.277614
4 14.0584 0.745076
P 2
1 5.56574 0.613712
2 2.26297 0.443818
P 1
1 0.807994 1.000000
P 1
1 0.277460 1.000000
P 1
1 0.077141 1.000000
P 1
1 0.0405000 1.0000000
D 1
1 0.6500000 1.0000000
CHLORINE
S 6
1 105819.0 0.000738
2 15872.00 0.005718
3 3619.650 0.029495
4 1030.800 0.117286
5 339.9080 0.362949
6 124.5380 0.584149
S 3
1 124.5380 0.134177
2 49.51350 0.624250
3 20.80560 0.291756
S 1
1 6.583460 1.000000
S 1
1 2.564680 1.000000
S 1
1 0.559763 1.000000
S 1
1 0.183273 1.000000
S 1
1 0.0483000 1.0000000
P 5
1 589.7760 0.002391
2 139.8490 0.018504
3 45.14130 0.081377
4 16.87330 0.221552
5 6.741100 0.772569
P 2
1 6.741100 -1.572244
2 2.771520 0.992389
P 1
1 1.023870 1.000000
P 1
1 0.381368 1.000000
P 1
1 0.109437 1.000000
P 1
1 0.0483000 1.0000000
D 1
1 0.7500000 1.0000000
ARGON
S 6
1 118022.38 0.000747
2 17683.541 0.005790
3 4027.7657 0.029919
4 1145.3977 0.119206
5 377.16375 0.369028
6 138.15969 0.576459
S 3
1 138.15969 0.143927
2 54.989117 0.622938
3 23.170667 0.283964
S 1
1 7.3778600 1.000000
S 1
1 2.9236880 1.000000
S 1
1 0.6504050 1.000000
S 1
1 0.2328250 1.000000
S 1
1 0.0600000 1.0000000
P 5
1 663.06201 0.003082
2 157.09281 0.024165
3 50.231100 0.108223
4 18.635345 0.294192
5 7.4465370 0.687862
P 2
1 7.4465370 -0.1214482
2 3.0956980 0.1632370
P 1
1 1.1064630 1.000000
P 1
1 0.4156010 1.000000
P 1
1 0.1454490 1.000000
P 1
1 0.0600000 1.0000000
D 1
1 0.8500000 1.0000000
POTASSIUM
S 6
1 182594. 0.000227747
2 27369.0 0.00176640
3 6229.17 0.00919497
4 1764.58 0.03745510
5 577.051 0.12204500
6 210.249 0.29899000
S 2
1 82.6178 0.405147
2 33.2332 0.292532
S 1
1 8.10649 1.000000
S 1
1 3.33403 1.000000
S 1
1 0.845544 1.000000
S 1
1 0.3282160 1.000000
S 1
1 0.0364035 1.000000
S 1
1 0.0176463 1.000000
S 1
1 0.0047000 1.0000000
P 3
1 891.054 0.00218429
2 211.016 0.0175891
3 67.6714 0.0817775
P 3
1 25.2715 0.245656
2 10.1390 0.433984
3 4.20186 0.362377
P 1
1 1.62507 1.000000
P 1
1 0.64377 1.000000
P 1
1 0.24613 1.000000
P 1
1 0.04544 1.000000
P 1
1 0.01616 1.000000
P 1
1 0.0047000 1.0000000
D 3
1 13.37 0.0316016
2 3.421 0.156879
3 1.063 0.390582
D 1
1 0.229000 1.000000
CALCIUM
S 6
1 202699. 0.000222964
2 30382.5 0.00172932
3 6915.08 0.00900226
4 1959.02 0.0366699
5 640.936 0.119410
6 233.977 0.291825
S 2
1 92.2892 0.404415
2 37.2545 0.296313
S 1
1 9.13198 1.000000
S 1
1 3.81779 1.000000
S 1
1 1.04935 1.000000
S 1
1 0.428660 1.000000
S 1
1 0.0628226 1.000000
S 1
1 0.0260162 1.000000
S 1
1 0.0071000 1.0000000
P 3
1 1019.76 0.00205986
2 241.596 0.01665010
3 77.6370 0.07776460
P 3
1 29.1154 0.241806
2 11.7626 0.432578
3 4.92289 0.367325
P 1
1 1.90645 1.000000
P 1
1 0.73690 1.000000
P 1
1 0.27642 1.000000
P 1
1 0.06027 1.000000
P 1
1 0.01791 1.000000
P 1
1 0.0071000 1.0000000
D 3
1 15.08 0.0368947
2 3.926 0.1778200
3 1.233 0.4255130
D 1
1 0.260000 1.000000
$END

717
basis/6-311+g_star
View File

@ -1,717 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-311+G*
! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with
! diffuse+polarization on heavy atoms
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.325840 1.000000
S 1
1 0.102741 1.000000
HELIUM
S 3
1 98.12430 0.0287452
2 14.76890 0.208061
3 3.318830 0.837635
S 1
1 0.874047 1.000000
S 1
1 0.244564 1.000000
LITHIUM
S 6
1 900.4600 0.00228704
2 134.4330 0.0176350
3 30.43650 0.0873434
4 8.626390 0.2809770
5 2.483320 0.6587410
6 0.303179 0.118712
S 3
1 4.868900 0.0933293
2 0.856924 0.9430450
3 0.243227 -0.00279827
S 1
1 0.0635070 1.000000
S 1
1 0.0243683 1.000000
S 1
1 0.0074000 1.0000000
P 3
1 4.868900 0.0327661
2 0.856924 0.1597920
3 0.243227 0.8856670
P 1
1 0.0635070 1.000000
P 1
1 0.0243683 1.000000
P 1
1 0.0074000 1.0000000
D 1
1 0.200 1.000000
BERYLLIUM
S 6
1 1682.800 0.00228574
2 251.7150 0.0175938
3 57.41160 0.0863315
4 16.51710 0.2818350
5 4.853640 0.6405940
6 0.626863 0.1444670
S 3
1 8.309380 0.108621
2 1.740750 0.927301
3 0.485816 -0.00297169
S 1
1 0.163613 1.000000
S 1
1 0.0567285 1.000000
S 1
1 0.0207000 1.0000000
P 3
1 8.309380 0.0361344
2 1.740750 0.216958
3 0.485816 0.841839
P 1
1 0.163613 1.000000
P 1
1 0.0567285 1.000000
P 1
1 0.0207000 1.0000000
D 1
1 0.255 1.000000
BORON
S 6
1 2858.890 0.00215375
2 428.1400 0.0165823
3 97.52820 0.0821870
4 27.96930 0.2766180
5 8.215770 0.6293160
6 1.112780 0.1737700
S 3
1 13.24150 0.117443
2 3.001660 0.918002
3 0.912856 -0.00265105
S 1
1 0.315454 1.000000
S 1
1 0.0988563 1.000000
S 1
1 0.0315000 1.0000000
P 3
1 13.24150 0.0418100
2 3.001660 0.236575
3 0.912856 0.816214
P 1
1 0.315454 1.000000
P 1
1 0.0988563 1.000000
P 1
1 0.0315000 1.0000000
D 1
1 0.401 1.000000
CARBON
S 6
1 4563.240 0.00196665
2 682.0240 0.0152306
3 154.9730 0.0761269
4 44.45530 0.2608010
5 13.02900 0.6164620
6 1.827730 0.2210060
S 3
1 20.96420 0.114660
2 4.803310 0.919999
3 1.459330 -0.00303068
S 1
1 0.4834560 1.000000
S 1
1 0.1455850 1.000000
S 1
1 0.0438000 1.0000000
P 3
1 20.96420 0.0402487
2 4.803310 0.237594
3 1.459330 0.815854
P 1
1 0.4834560 1.000000
P 1
1 0.1455850 1.000000
P 1
1 0.0438000 1.0000000
D 1
1 0.626 1.000000
NITROGEN
S 6
1 6293.480 0.00196979
2 949.0440 0.0149613
3 218.7760 0.0735006
4 63.69160 0.2489370
5 18.82820 0.6024600
6 2.720230 0.2562020
S 3
1 30.63310 0.111906
2 7.026140 0.921666
3 2.112050 -0.00256919
S 1
1 0.684009 1.000000
S 1
1 0.200878 1.000000
S 1
1 0.0639000 1.0000000
P 3
1 30.63310 0.0383119
2 7.026140 0.237403
3 2.112050 0.817592
P 1
1 0.684009 1.000000
P 1
1 0.200878 1.000000
P 1
1 0.0639000 1.0000000
D 1
1 0.913 1.000000
OXYGEN
S 6
1 8588.500 0.00189515
2 1297.230 0.0143859
3 299.2960 0.0707320
4 87.37710 0.2400010
5 25.67890 0.5947970
6 3.740040 0.2808020
S 3
1 42.11750 0.113889
2 9.628370 0.920811
3 2.853320 -0.00327447
S 1
1 0.905661 1.000000
S 1
1 0.255611 1.000000
S 1
1 0.0845000 1.0000000
P 3
1 42.11750 0.0365114
2 9.628370 0.237153
3 2.853320 0.819702
P 1
1 0.905661 1.000000
P 1
1 0.255611 1.000000
P 1
1 0.0845000 1.0000000
D 1
1 1.292 1.000000
FLUORINE
S 6
1 11427.10 0.00180093
2 1722.350 0.0137419
3 395.7460 0.0681334
4 115.1390 0.2333250
5 33.60260 0.5890860
6 4.919010 0.2995050
S 3
1 55.44410 0.114536
2 12.63230 0.920512
3 3.717560 -0.00337804
S 1
1 1.165450 1.000000
S 1
1 0.321892 1.000000
S 1
1 0.1076000 1.0000000
P 3
1 55.44410 0.0354609
2 12.63230 0.237451
3 3.717560 0.820458
P 1
1 1.165450 1.000000
P 1
1 0.321892 1.000000
P 1
1 0.1076000 1.0000000
D 1
1 1.750 1.000000
NEON
S 6
1 13995.70 0.00183276
2 2117.100 0.0138827
3 490.4250 0.0680687
4 143.8330 0.2313280
5 41.92650 0.5858900
6 6.156840 0.3058830
S 3
1 69.12110 0.1191490
2 15.83500 0.9173750
3 4.673260 -0.00405839
S 1
1 1.457560 1.000000
S 1
1 0.397057 1.000000
S 1
1 0.1300000 1.0000000
P 3
1 69.12110 0.0356574
2 15.83500 0.2394770
3 4.673260 0.8184610
P 1
1 1.457560 1.000000
P 1
1 0.397057 1.000000
P 1
1 0.1300000 1.0000000
D 1
1 2.304 1.000000
SODIUM
S 6
1 36166.4 0.001032
2 5372.58 0.008071
3 1213.21 0.042129
4 339.623 0.169789
5 109.553 0.514621
6 38.7773 0.379817
S 3
1 38.7773 0.374762
2 14.5759 0.575769
3 5.26993 0.112933
S 1
1 1.82777 1.000000
S 1
1 0.619948 1.000000
S 1
1 0.057240 1.000000
S 1
1 0.024048 1.000000
S 1
1 0.0076000 1.0000000
P 4
1 144.645 0.011485
2 33.9074 0.082383
3 10.6285 0.319658
4 3.82389 0.701295
P 2
1 1.44429 0.638506
2 0.552621 0.425365
P 1
1 0.188720 1.000000
P 1
1 0.046501 1.000000
P 1
1 0.016285 1.000000
P 1
1 0.0076000 1.0000000
D 1
1 0.1750000 1.0000000
MAGNESIUM
S 6
1 43866.5 0.000918
2 6605.37 0.007047
3 1513.26 0.035941
4 432.317 0.141461
5 142.149 0.426764
6 51.3983 0.497975
S 3
1 51.3983 0.251355
2 19.9196 0.618671
3 8.02474 0.188417
S 1
1 2.50817 1.000000
S 1
1 0.871531 1.000000
S 1
1 0.108188 1.000000
S 1
1 0.040130 1.000000
S 1
1 0.0146000 1.0000000
P 4
1 193.854 0.010188
2 45.4420 0.075360
3 14.1864 0.307419
4 5.05751 0.717575
P 2
1 1.888610 0.667339
2 0.722652 0.394649
P 1
1 0.236417 1.000000
P 1
1 0.093358 1.000000
P 1
1 0.034809 1.000000
P 1
1 0.0146000 1.0000000
D 1
1 0.1750000 1.0000000
ALUMINUM
S 6
1 54866.489 0.000839
2 8211.7665 0.006527
3 1866.1761 0.033666
4 531.12934 0.132902
5 175.11797 0.401266
6 64.005500 0.531338
S 3
1 64.005500 0.202305
2 25.292507 0.624790
3 10.534910 0.227439
S 1
1 3.2067110 1.000000
S 1
1 1.152555 1.000000
S 1
1 0.1766780 1.000000
S 1
1 0.0652370 1.000000
S 1
1 0.0318000 1.0000000
P 4
1 259.28362 0.009448
2 61.076870 0.070974
3 19.303237 0.295636
4 7.0108820 0.728219
P 2
1 2.6738650 0.644467
2 1.0365960 0.417413
P 1
1 0.3168190 1.000000
P 1
1 0.1142570 1.000000
P 1
1 0.041397 1.000000
P 1
1 0.0318000 1.0000000
D 1
1 0.3250000 1.0000000
SILICON
S 6
1 69379.230 0.000757
2 10354.940 0.005932
3 2333.8796 0.031088
4 657.14295 0.124967
5 214.30113 0.386897
6 77.629168 0.554888
S 3
1 77.629168 0.177881
2 30.630807 0.627765
3 12.801295 0.247623
S 1
1 3.9268660 1.000000
S 1
1 1.4523430 1.000000
S 1
1 0.256234 1.000000
S 1
1 0.094279 1.000000
S 1
1 0.0331000 1.0000000
P 4
1 335.48319 0.008866
2 78.900366 0.068299
3 24.988150 0.290958
4 9.2197110 0.732117
P 2
1 3.6211400 0.619879
2 1.4513100 0.439148
P 1
1 0.504977 1.000000
P 1
1 0.186317 1.000000
P 1
1 0.065432 1.000000
P 1
1 0.0331000 1.0000000
D 1
1 0.4500000 1.0000000
PHOSPHORUS
S 6
1 77492.4 0.000781
2 11605.8 0.006068
3 2645.96 0.031160
4 754.976 0.123431
5 248.755 0.378209
6 91.1565 0.563262
S 3
1 91.1565 0.160255
2 36.2257 0.627647
3 15.2113 0.263849
S 1
1 4.79417 1.000000
S 1
1 1.80793 1.000000
S 1
1 0.356816 1.000000
S 1
1 0.114783 1.000000
S 1
1 0.0348000 1.0000000
P 4
1 384.843 0.009206
2 90.5521 0.069874
3 29.1339 0.292470
4 10.8862 0.728103
P 2
1 4.35259 0.628349
2 1.77706 0.428044
P 1
1 0.697005 1.000000
P 1
1 0.253532 1.000000
P 1
1 0.068493 1.000000
P 1
1 0.0348000 1.0000000
D 1
1 0.5500000 1.0000000
SULFUR
S 6
1 93413.4 0.000743
2 13961.7 0.005793
3 3169.91 0.029954
4 902.456 0.119028
5 297.158 0.368432
6 108.702 0.577299
S 3
1 108.702 0.143186
2 43.1553 0.624465
3 18.1079 0.283366
S 1
1 5.56009 1.000000
S 1
1 2.13183 1.000000
S 1
1 0.420403 1.000000
S 1
1 0.136045 1.000000
S 1
1 0.0405000 1.0000000
P 4
1 495.040 0.008309
2 117.221 0.064024
3 37.7749 0.277614
4 14.0584 0.745076
P 2
1 5.56574 0.613712
2 2.26297 0.443818
P 1
1 0.807994 1.000000
P 1
1 0.277460 1.000000
P 1
1 0.077141 1.000000
P 1
1 0.0405000 1.0000000
D 1
1 0.6500000 1.0000000
CHLORINE
S 6
1 105819.0 0.000738
2 15872.00 0.005718
3 3619.650 0.029495
4 1030.800 0.117286
5 339.9080 0.362949
6 124.5380 0.584149
S 3
1 124.5380 0.134177
2 49.51350 0.624250
3 20.80560 0.291756
S 1
1 6.583460 1.000000
S 1
1 2.564680 1.000000
S 1
1 0.559763 1.000000
S 1
1 0.183273 1.000000
S 1
1 0.0483000 1.0000000
P 5
1 589.7760 0.002391
2 139.8490 0.018504
3 45.14130 0.081377
4 16.87330 0.221552
5 6.741100 0.772569
P 2
1 6.741100 -1.572244
2 2.771520 0.992389
P 1
1 1.023870 1.000000
P 1
1 0.381368 1.000000
P 1
1 0.109437 1.000000
P 1
1 0.0483000 1.0000000
D 1
1 0.7500000 1.0000000
ARGON
S 6
1 118022.38 0.000747
2 17683.541 0.005790
3 4027.7657 0.029919
4 1145.3977 0.119206
5 377.16375 0.369028
6 138.15969 0.576459
S 3
1 138.15969 0.143927
2 54.989117 0.622938
3 23.170667 0.283964
S 1
1 7.3778600 1.000000
S 1
1 2.9236880 1.000000
S 1
1 0.6504050 1.000000
S 1
1 0.2328250 1.000000
S 1
1 0.0600000 1.0000000
P 5
1 663.06201 0.003082
2 157.09281 0.024165
3 50.231100 0.108223
4 18.635345 0.294192
5 7.4465370 0.687862
P 2
1 7.4465370 -0.1214482
2 3.0956980 0.1632370
P 1
1 1.1064630 1.000000
P 1
1 0.4156010 1.000000
P 1
1 0.1454490 1.000000
P 1
1 0.0600000 1.0000000
D 1
1 0.8500000 1.0000000
POTASSIUM
S 6
1 182594. 0.000227747
2 27369.0 0.00176640
3 6229.17 0.00919497
4 1764.58 0.03745510
5 577.051 0.12204500
6 210.249 0.29899000
S 2
1 82.6178 0.405147
2 33.2332 0.292532
S 1
1 8.10649 1.000000
S 1
1 3.33403 1.000000
S 1
1 0.845544 1.000000
S 1
1 0.3282160 1.000000
S 1
1 0.0364035 1.000000
S 1
1 0.0176463 1.000000
S 1
1 0.0047000 1.0000000
P 3
1 891.054 0.00218429
2 211.016 0.0175891
3 67.6714 0.0817775
P 3
1 25.2715 0.245656
2 10.1390 0.433984
3 4.20186 0.362377
P 1
1 1.62507 1.000000
P 1
1 0.64377 1.000000
P 1
1 0.24613 1.000000
P 1
1 0.04544 1.000000
P 1
1 0.01616 1.000000
P 1
1 0.0047000 1.0000000
D 3
1 13.37 0.0316016
2 3.421 0.156879
3 1.063 0.390582
D 1
1 0.229000 1.000000
CALCIUM
S 6
1 202699. 0.000222964
2 30382.5 0.00172932
3 6915.08 0.00900226
4 1959.02 0.0366699
5 640.936 0.119410
6 233.977 0.291825
S 2
1 92.2892 0.404415
2 37.2545 0.296313
S 1
1 9.13198 1.000000
S 1
1 3.81779 1.000000
S 1
1 1.04935 1.000000
S 1
1 0.428660 1.000000
S 1
1 0.0628226 1.000000
S 1
1 0.0260162 1.000000
S 1
1 0.0071000 1.0000000
P 3
1 1019.76 0.00205986
2 241.596 0.01665010
3 77.6370 0.07776460
P 3
1 29.1154 0.241806
2 11.7626 0.432578
3 4.92289 0.367325
P 1
1 1.90645 1.000000
P 1
1 0.73690 1.000000
P 1
1 0.27642 1.000000
P 1
1 0.06027 1.000000
P 1
1 0.01791 1.000000
P 1
1 0.0071000 1.0000000
D 3
1 15.08 0.0368947
2 3.926 0.1778200
3 1.233 0.4255130
D 1
1 0.260000 1.000000
$END

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@ -1,978 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-311G
! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.325840 1.000000
S 1
1 0.102741 1.000000
HELIUM
S 3
1 98.12430 0.0287452
2 14.76890 0.208061
3 3.318830 0.837635
S 1
1 0.874047 1.000000
S 1
1 0.244564 1.000000
LITHIUM
S 6
1 900.4600 0.00228704
2 134.4330 0.0176350
3 30.43650 0.0873434
4 8.626390 0.2809770
5 2.483320 0.6587410
6 0.303179 0.118712
S 3
1 4.868900 0.0933293
2 0.856924 0.9430450
3 0.243227 -0.00279827
S 1
1 0.0635070 1.000000
S 1
1 0.0243683 1.000000
P 3
1 4.868900 0.0327661
2 0.856924 0.1597920
3 0.243227 0.8856670
P 1
1 0.0635070 1.000000
P 1
1 0.0243683 1.000000
BERYLLIUM
S 6
1 1682.800 0.00228574
2 251.7150 0.0175938
3 57.41160 0.0863315
4 16.51710 0.2818350
5 4.853640 0.6405940
6 0.626863 0.1444670
S 3
1 8.309380 0.108621
2 1.740750 0.927301
3 0.485816 -0.00297169
S 1
1 0.163613 1.000000
S 1
1 0.0567285 1.000000
P 3
1 8.309380 0.0361344
2 1.740750 0.216958
3 0.485816 0.841839
P 1
1 0.163613 1.000000
P 1
1 0.0567285 1.000000
BORON
S 6
1 2858.890 0.00215375
2 428.1400 0.0165823
3 97.52820 0.0821870
4 27.96930 0.2766180
5 8.215770 0.6293160
6 1.112780 0.1737700
S 3
1 13.24150 0.117443
2 3.001660 0.918002
3 0.912856 -0.00265105
S 1
1 0.315454 1.000000
S 1
1 0.0988563 1.000000
P 3
1 13.24150 0.0418100
2 3.001660 0.236575
3 0.912856 0.816214
P 1
1 0.315454 1.000000
P 1
1 0.0988563 1.000000
CARBON
S 6
1 4563.240 0.00196665
2 682.0240 0.0152306
3 154.9730 0.0761269
4 44.45530 0.2608010
5 13.02900 0.6164620
6 1.827730 0.2210060
S 3
1 20.96420 0.114660
2 4.803310 0.919999
3 1.459330 -0.00303068
S 1
1 0.4834560 1.000000
S 1
1 0.1455850 1.000000
P 3
1 20.96420 0.0402487
2 4.803310 0.237594
3 1.459330 0.815854
P 1
1 0.4834560 1.000000
P 1
1 0.1455850 1.000000
NITROGEN
S 6
1 6293.480 0.00196979
2 949.0440 0.0149613
3 218.7760 0.0735006
4 63.69160 0.2489370
5 18.82820 0.6024600
6 2.720230 0.2562020
S 3
1 30.63310 0.111906
2 7.026140 0.921666
3 2.112050 -0.00256919
S 1
1 0.684009 1.000000
S 1
1 0.200878 1.000000
P 3
1 30.63310 0.0383119
2 7.026140 0.237403
3 2.112050 0.817592
P 1
1 0.684009 1.000000
P 1
1 0.200878 1.000000
OXYGEN
S 6
1 8588.500 0.00189515
2 1297.230 0.0143859
3 299.2960 0.0707320
4 87.37710 0.2400010
5 25.67890 0.5947970
6 3.740040 0.2808020
S 3
1 42.11750 0.113889
2 9.628370 0.920811
3 2.853320 -0.00327447
S 1
1 0.905661 1.000000
S 1
1 0.255611 1.000000
P 3
1 42.11750 0.0365114
2 9.628370 0.237153
3 2.853320 0.819702
P 1
1 0.905661 1.000000
P 1
1 0.255611 1.000000
FLUORINE
S 6
1 11427.10 0.00180093
2 1722.350 0.0137419
3 395.7460 0.0681334
4 115.1390 0.2333250
5 33.60260 0.5890860
6 4.919010 0.2995050
S 3
1 55.44410 0.114536
2 12.63230 0.920512
3 3.717560 -0.00337804
S 1
1 1.165450 1.000000
S 1
1 0.321892 1.000000
P 3
1 55.44410 0.0354609
2 12.63230 0.237451
3 3.717560 0.820458
P 1
1 1.165450 1.000000
P 1
1 0.321892 1.000000
NEON
S 6
1 13995.70 0.00183276
2 2117.100 0.0138827
3 490.4250 0.0680687
4 143.8330 0.2313280
5 41.92650 0.5858900
6 6.156840 0.3058830
S 3
1 69.12110 0.1191490
2 15.83500 0.9173750
3 4.673260 -0.00405839
S 1
1 1.457560 1.000000
S 1
1 0.397057 1.000000
P 3
1 69.12110 0.0356574
2 15.83500 0.2394770
3 4.673260 0.8184610
P 1
1 1.457560 1.000000
P 1
1 0.397057 1.000000
SODIUM
S 6
1 36166.4 0.001032
2 5372.58 0.008071
3 1213.21 0.042129
4 339.623 0.169789
5 109.553 0.514621
6 38.7773 0.379817
S 3
1 38.7773 0.374762
2 14.5759 0.575769
3 5.26993 0.112933
S 1
1 1.82777 1.000000
S 1
1 0.619948 1.000000
S 1
1 0.057240 1.000000
S 1
1 0.024048 1.000000
P 4
1 144.645 0.011485
2 33.9074 0.082383
3 10.6285 0.319658
4 3.82389 0.701295
P 2
1 1.44429 0.638506
2 0.552621 0.425365
P 1
1 0.188720 1.000000
P 1
1 0.046501 1.000000
P 1
1 0.016285 1.000000
MAGNESIUM
S 6
1 43866.5 0.000918
2 6605.37 0.007047
3 1513.26 0.035941
4 432.317 0.141461
5 142.149 0.426764
6 51.3983 0.497975
S 3
1 51.3983 0.251355
2 19.9196 0.618671
3 8.02474 0.188417
S 1
1 2.50817 1.000000
S 1
1 0.871531 1.000000
S 1
1 0.108188 1.000000
S 1
1 0.040130 1.000000
P 4
1 193.854 0.010188
2 45.4420 0.075360
3 14.1864 0.307419
4 5.05751 0.717575
P 2
1 1.888610 0.667339
2 0.722652 0.394649
P 1
1 0.236417 1.000000
P 1
1 0.093358 1.000000
P 1
1 0.034809 1.000000
ALUMINUM
S 6
1 54866.489 0.000839
2 8211.7665 0.006527
3 1866.1761 0.033666
4 531.12934 0.132902
5 175.11797 0.401266
6 64.005500 0.531338
S 3
1 64.005500 0.202305
2 25.292507 0.624790
3 10.534910 0.227439
S 1
1 3.2067110 1.000000
S 1
1 1.152555 1.000000
S 1
1 0.1766780 1.000000
S 1
1 0.0652370 1.000000
P 4
1 259.28362 0.009448
2 61.076870 0.070974
3 19.303237 0.295636
4 7.0108820 0.728219
P 2
1 2.6738650 0.644467
2 1.0365960 0.417413
P 1
1 0.3168190 1.000000
P 1
1 0.1142570 1.000000
P 1
1 0.041397 1.000000
SILICON
S 6
1 69379.230 0.000757
2 10354.940 0.005932
3 2333.8796 0.031088
4 657.14295 0.124967
5 214.30113 0.386897
6 77.629168 0.554888
S 3
1 77.629168 0.177881
2 30.630807 0.627765
3 12.801295 0.247623
S 1
1 3.9268660 1.000000
S 1
1 1.4523430 1.000000
S 1
1 0.256234 1.000000
S 1
1 0.094279 1.000000
P 4
1 335.48319 0.008866
2 78.900366 0.068299
3 24.988150 0.290958
4 9.2197110 0.732117
P 2
1 3.6211400 0.619879
2 1.4513100 0.439148
P 1
1 0.504977 1.000000
P 1
1 0.186317 1.000000
P 1
1 0.065432 1.000000
PHOSPHORUS
S 6
1 77492.4 0.000781
2 11605.8 0.006068
3 2645.96 0.031160
4 754.976 0.123431
5 248.755 0.378209
6 91.1565 0.563262
S 3
1 91.1565 0.160255
2 36.2257 0.627647
3 15.2113 0.263849
S 1
1 4.79417 1.000000
S 1
1 1.80793 1.000000
S 1
1 0.356816 1.000000
S 1
1 0.114783 1.000000
P 4
1 384.843 0.009206
2 90.5521 0.069874
3 29.1339 0.292470
4 10.8862 0.728103
P 2
1 4.35259 0.628349
2 1.77706 0.428044
P 1
1 0.697005 1.000000
P 1
1 0.253532 1.000000
P 1
1 0.068493 1.000000
SULFUR
S 6
1 93413.4 0.000743
2 13961.7 0.005793
3 3169.91 0.029954
4 902.456 0.119028
5 297.158 0.368432
6 108.702 0.577299
S 3
1 108.702 0.143186
2 43.1553 0.624465
3 18.1079 0.283366
S 1
1 5.56009 1.000000
S 1
1 2.13183 1.000000
S 1
1 0.420403 1.000000
S 1
1 0.136045 1.000000
P 4
1 495.040 0.008309
2 117.221 0.064024
3 37.7749 0.277614
4 14.0584 0.745076
P 2
1 5.56574 0.613712
2 2.26297 0.443818
P 1
1 0.807994 1.000000
P 1
1 0.277460 1.000000
P 1
1 0.077141 1.000000
CHLORINE
S 6
1 105819.0 0.000738
2 15872.00 0.005718
3 3619.650 0.029495
4 1030.800 0.117286
5 339.9080 0.362949
6 124.5380 0.584149
S 3
1 124.5380 0.134177
2 49.51350 0.624250
3 20.80560 0.291756
S 1
1 6.583460 1.000000
S 1
1 2.564680 1.000000
S 1
1 0.559763 1.000000
S 1
1 0.183273 1.000000
P 5
1 589.7760 0.002391
2 139.8490 0.018504
3 45.14130 0.081377
4 16.87330 0.221552
5 6.741100 0.772569
P 2
1 6.741100 -1.572244
2 2.771520 0.992389
P 1
1 1.023870 1.000000
P 1
1 0.381368 1.000000
P 1
1 0.109437 1.000000
ARGON
S 6
1 118022.38 0.000747
2 17683.541 0.005790
3 4027.7657 0.029919
4 1145.3977 0.119206
5 377.16375 0.369028
6 138.15969 0.576459
S 3
1 138.15969 0.143927
2 54.989117 0.622938
3 23.170667 0.283964
S 1
1 7.3778600 1.000000
S 1
1 2.9236880 1.000000
S 1
1 0.6504050 1.000000
S 1
1 0.2328250 1.000000
P 5
1 663.06201 0.003082
2 157.09281 0.024165
3 50.231100 0.108223
4 18.635345 0.294192
5 7.4465370 0.687862
P 2
1 7.4465370 -0.1214482
2 3.0956980 0.1632370
P 1
1 1.1064630 1.000000
P 1
1 0.4156010 1.000000
P 1
1 0.1454490 1.000000
POTASSIUM
S 6
1 182594. 0.000227747
2 27369.0 0.00176640
3 6229.17 0.00919497
4 1764.58 0.03745510
5 577.051 0.12204500
6 210.249 0.29899000
S 2
1 82.6178 0.405147
2 33.2332 0.292532
S 1
1 8.10649 1.000000
S 1
1 3.33403 1.000000
S 1
1 0.845544 1.000000
S 1
1 0.3282160 1.000000
S 1
1 0.0364035 1.000000
S 1
1 0.0176463 1.000000
P 3
1 891.054 0.00218429
2 211.016 0.0175891
3 67.6714 0.0817775
P 3
1 25.2715 0.245656
2 10.1390 0.433984
3 4.20186 0.362377
P 1
1 1.62507 1.000000
P 1
1 0.64377 1.000000
P 1
1 0.24613 1.000000
P 1
1 0.04544 1.000000
P 1
1 0.01616 1.000000
D 3
1 13.37 0.0316016
2 3.421 0.156879
3 1.063 0.390582
CALCIUM
S 6
1 202699. 0.000222964
2 30382.5 0.00172932
3 6915.08 0.00900226
4 1959.02 0.0366699
5 640.936 0.119410
6 233.977 0.291825
S 2
1 92.2892 0.404415
2 37.2545 0.296313
S 1
1 9.13198 1.000000
S 1
1 3.81779 1.000000
S 1
1 1.04935 1.000000
S 1
1 0.428660 1.000000
S 1
1 0.0628226 1.000000
S 1
1 0.0260162 1.000000
P 3
1 1019.76 0.00205986
2 241.596 0.01665010
3 77.6370 0.07776460
P 3
1 29.1154 0.241806
2 11.7626 0.432578
3 4.92289 0.367325
P 1
1 1.90645 1.000000
P 1
1 0.73690 1.000000
P 1
1 0.27642 1.000000
P 1
1 0.06027 1.000000
P 1
1 0.01791 1.000000
D 3
1 15.08 0.0368947
2 3.926 0.1778200
3 1.233 0.4255130
GALLIUM
S 6
1 333800.0 0.00083805
2 50100.00 0.00624660
3 11510.00 0.03202800
4 3292.000 0.12709000
5 1089.000 0.39092000
6 401.0000 0.54643000
S 3
1 401.0 0.18078
2 159.3 0.62239
3 67.59 0.24953
S 1
1 24.89 1.000000
S 1
1 10.68 1.000000
S 1
1 3.386 1.000000
S 1
1 1.331 1.000000
S 1
1 0.1853 1.000000
S 1
1 0.06621 1.000000
P 3
1 2181.0 0.022565
2 515.40 0.18363
3 164.80 0.85984
P 3
1 61.40 0.34345
2 24.98 0.50561
3 10.44 0.26224
P 3
1 10.44 0.064130
2 5.589 0.37884
3 2.517 0.61669
P 1
1 1.053000 1.000000
P 1
1 0.291500 1.000000
P 1
1 0.121000 1.000000
P 1
1 0.039900 1.000000
D 4
1 67.14 0.030957
2 18.94 0.17480
3 6.426 0.44346
4 2.190 0.56702
D 1
1 0.672500 1.000000
GERMANIUM
S 6
1 357500.0 0.00083898
2 53670.00 0.00626350
3 12300.00 0.03203600
4 3512.000 0.12751000
5 1161.000 0.39165000
6 428.0000 0.54528000
S 3
1 428.0000 0.18160
2 170.0000 0.62248
3 72.06000 0.24872
S 1
1 26.69 1.000000
S 1
1 11.50 1.000000
S 1
1 3.742 1.000000
S 1
1 1.499 1.000000
S 1
1 0.2292 1.000000
S 1
1 0.08675 1.000000
P 3
1 2345.0 0.022514
2 554.20 0.18335
3 177.30 0.86003
P 3
1 66.130 0.34306
2 26.900 0.50652
3 11.260 0.26141
P 3
1 11.26 0.067246
2 6.116 0.37238
3 2.819 0.61763
P 1
1 1.211000 1.000000
P 1
1 0.356800 1.000000
P 1
1 0.162100 1.000000
P 1
1 0.060840 1.000000
D 4
1 74.84 0.030390
2 21.23 0.173190
3 7.297 0.440900
4 2.549 0.565320
D 1
1 0.816500 1.000000
ARSENIC
S 6
1 381200.0 0.00083327
2 57240.00 0.00621980
3 13110.00 0.03203000
4 3743.000 0.12729000
5 1238.000 0.39132000
6 456.3000 0.54581000
S 3
1 456.3 0.18097
2 181.4 0.62180
3 77.07 0.24988
S 1
1 28.57 1.000000
S 1
1 12.36 1.000000
S 1
1 4.117 1.000000
S 1
1 1.678 1.000000
S 1
1 0.2761 1.000000
S 1
1 0.1105 1.000000
P 3
1 2528.0 0.022271
2 597.30 0.181990
3 190.70 0.861330
P 3
1 70.960 0.34338
2 28.890 0.50598
3 12.130 0.26128
P 3
1 12.13 0.068536
2 6.533 0.38282
3 3.028 0.60599
P 1
1 1.344000 1.000000
P 1
1 0.582300 1.000000
P 1
1 0.255800 1.000000
P 1
1 0.086510 1.000000
D 4
1 86.05 0.027989
2 24.49 0.16502
3 8.442 0.43736
4 2.981 0.57255
D 1
1 0.979000 1.000000
SELENIUM
S 6
1 405400.0 0.0008310
2 60850.00 0.0062331
3 13910.00 0.0320710
4 3989.000 0.1263600
5 1324.000 0.3889900
6 487.0000 0.5488800
S 3
1 487.0000 0.1796300
2 193.2000 0.6222700
3 82.19000 0.2506700
S 1
1 30.52 1.000000
S 1
1 13.25 1.000000
S 1
1 4.510 1.000000
S 1
1 1.867 1.000000
S 1
1 0.3190 1.000000
S 1
1 0.1120 1.000000
P 3
1 2706.0 0.022146
2 638.60 0.18180
3 203.80 0.86155
P 3
1 75.960 0.34243
2 31.020 0.50541
3 13.050 0.26237
P 3
1 13.05 0.070163
2 6.986 0.38419
3 3.234 0.60368
P 1
1 1.475000 1.000000
P 1
1 0.727500 1.000000
P 1
1 0.286900 1.000000
P 1
1 0.096790 1.000000
D 4
1 99.01 0.025596
2 28.41 0.15459
3 9.863 0.42878
4 3.514 0.58620
D 1
1 1.171000 1.000000
BROMINE
S 6
1 439700.0 0.0008130
2 66030.00 0.0062850
3 15140.00 0.0319200
4 4317.000 0.1288000
5 1414.000 0.3946000
6 523.9000 0.5413000
S 3
1 523.9000 0.1831
2 207.7000 0.6176
3 86.54000 0.2538
S 1
1 30.52 1.000000
S 1
1 12.98 1.000000
S 1
1 4.412 1.000000
S 1
1 1.862 1.000000
S 1
1 0.3932 1.000000
S 1
1 0.1400 1.000000
P 3
1 2957.000 0.02226
2 700.3000 0.18020
3 224.6000 0.86240
P 3
1 82.59 0.3440
2 33.19 0.5071
3 14.20 0.2590
P 3
1 14.20 0.07965
2 7.438 0.3734
3 3.526 0.6049
P 1
1 1.595000 1.000000
P 1
1 0.846200 1.000000
P 1
1 0.318600 1.000000
P 1
1 0.109600 1.000000
D 4
1 134.8 0.01831
2 36.39 0.13500
3 12.16 0.42610
4 4.341 0.60430
D 1
1 1.535000 1.000000
KRYPTON
S 6
1 456200.0 0.0008111
2 68460.00 0.0062552
3 15650.00 0.0320220
4 4500.000 0.1254600
5 1497.000 0.3866600
6 550.5000 0.5518800
S 3
1 550.5000 0.1771100
2 218.2000 0.6224800
3 92.97000 0.2527900
S 1
1 34.59 1.000000
S 1
1 15.12 1.000000
S 1
1 5.346 1.000000
S 1
1 2.273 1.000000
S 1
1 0.4841 1.000000
S 1
1 0.1849 1.000000
P 3
1 3074.000 0.021998
2 725.7000 0.181020
3 231.5000 0.862230
P 3
1 86.45000 0.341550
2 35.55000 0.502550
3 15.14000 0.264530
P 3
1 15.14000 0.071670
2 8.031000 0.39708
3 3.799000 0.58762
P 1
1 1.849000 1.000000
P 1
1 0.867600 1.000000
P 1
1 0.332900 1.000000
P 1
1 0.119900 1.000000
D 4
1 122.5000 0.023377
2 35.37000 0.14610
3 12.39000 0.42230
4 4.496000 0.59452
D 1
1 1.546000 1.000000
IODINE
S 5
1 444750.0 0.00089
2 66127.00 0.00694
3 14815.00 0.03609
4 4144.900 0.13568
5 1361.200 0.33878
S 2
1 508.4400 0.43659
2 209.5900 0.18375
S 1
1 81.959 1.00000
S 1
1 36.805 1.00000
S 1
1 13.495 1.00000
S 1
1 6.8859 1.00000
S 1
1 2.5520 1.00000
S 1
1 1.2088 1.00000
S 1
1 0.2734 1.00000
S 1
1 0.1009 1.00000
P 4
1 2953.600 0.01221
2 712.6100 0.08587
3 236.7100 0.29493
4 92.63100 0.47849
P 1
1 39.73200 1.00000
P 1
1 17.27300 1.000000
P 1
1 7.957000 1.000000
P 1
1 3.152900 1.000000
P 1
1 1.332800 1.000000
P 1
1 0.494700 1.000000
P 1
1 0.216000 1.000000
P 1
1 0.082930 1.000000
D 3
1 261.9500 0.03144
2 76.73400 0.19028
3 27.55100 0.47247
D 1
1 10.60600 1.000000
D 1
1 3.421700 1.000000
D 1
1 1.137000 1.000000
$END

398
basis/6-311g_2df_2pd
View File

@ -1,398 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-311G(2df,2pd)
! Description: 6-311G(2df,2pd)
! Role: orbital
! Version: 0 (Data from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.325840 1.000000
S 1
1 0.102741 1.000000
P 1
1 1.5000000 1.0000000
P 1
1 0.3750000 1.0000000
D 1
1 1.0000 1.000000
HELIUM
S 3
1 98.12430 0.0287452
2 14.76890 0.208061
3 3.318830 0.837635
S 1
1 0.874047 1.000000
S 1
1 0.244564 1.000000
P 1
1 1.5000000 1.0000000
P 1
1 0.3750000 1.0000000
D 1
1 2.0000 1.000000
LITHIUM
S 6
1 900.4600 0.00228704
2 134.4330 0.0176350
3 30.43650 0.0873434
4 8.626390 0.2809770
5 2.483320 0.6587410
6 0.303179 0.118712
S 3
1 4.868900 0.0933293
2 0.856924 0.9430450
3 0.243227 -0.00279827
S 1
1 0.0635070 1.000000
S 1
1 0.0243683 1.000000
P 3
1 4.868900 0.0327661
2 0.856924 0.1597920
3 0.243227 0.8856670
P 1
1 0.0635070 1.000000
P 1
1 0.0243683 1.000000
D 1
1 0.4000000 1.0000000
D 1
1 0.1000000 1.0000000
F 1
1 0.1500000 1.0000000
BERYLLIUM
S 6
1 1682.800 0.00228574
2 251.7150 0.0175938
3 57.41160 0.0863315
4 16.51710 0.2818350
5 4.853640 0.6405940
6 0.626863 0.1444670
S 3
1 8.309380 0.108621
2 1.740750 0.927301
3 0.485816 -0.00297169
S 1
1 0.163613 1.000000
S 1
1 0.0567285 1.000000
P 3
1 8.309380 0.0361344
2 1.740750 0.216958
3 0.485816 0.841839
P 1
1 0.163613 1.000000
P 1
1 0.0567285 1.000000
D 1
1 0.5100000 1.0000000
D 1
1 0.1275000 1.0000000
F 1
1 0.2600000 1.0000000
BORON
S 6
1 2858.890 0.00215375
2 428.1400 0.0165823
3 97.52820 0.0821870
4 27.96930 0.2766180
5 8.215770 0.6293160
6 1.112780 0.1737700
S 3
1 13.24150 0.117443
2 3.001660 0.918002
3 0.912856 -0.00265105
S 1
1 0.315454 1.000000
S 1
1 0.0988563 1.000000
P 3
1 13.24150 0.0418100
2 3.001660 0.236575
3 0.912856 0.816214
P 1
1 0.315454 1.000000
P 1
1 0.0988563 1.000000
D 1
1 0.8020000 1.0000000
D 1
1 0.2005000 1.0000000
F 1
1 0.5000000 1.0000000
CARBON
S 6
1 4563.240 0.00196665
2 682.0240 0.0152306
3 154.9730 0.0761269
4 44.45530 0.2608010
5 13.02900 0.6164620
6 1.827730 0.2210060
S 3
1 20.96420 0.114660
2 4.803310 0.919999
3 1.459330 -0.00303068
S 1
1 0.4834560 1.000000
S 1
1 0.1455850 1.000000
P 3
1 20.96420 0.0402487
2 4.803310 0.237594
3 1.459330 0.815854
P 1
1 0.4834560 1.000000
P 1
1 0.1455850 1.000000
D 1
1 1.2520000 1.0000000
D 1
1 0.3130000 1.0000000
F 1
1 0.8000000 1.0000000
NITROGEN
S 6
1 6293.480 0.00196979
2 949.0440 0.0149613
3 218.7760 0.0735006
4 63.69160 0.2489370
5 18.82820 0.6024600
6 2.720230 0.2562020
S 3
1 30.63310 0.111906
2 7.026140 0.921666
3 2.112050 -0.00256919
S 1
1 0.684009 1.000000
S 1
1 0.200878 1.000000
P 3
1 30.63310 0.0383119
2 7.026140 0.237403
3 2.112050 0.817592
P 1
1 0.684009 1.000000
P 1
1 0.200878 1.000000
D 1
1 1.8260000 1.0000000
D 1
1 0.4565000 1.0000000
F 1
1 1.0000000 1.0000000
OXYGEN
S 6
1 8588.500 0.00189515
2 1297.230 0.0143859
3 299.2960 0.0707320
4 87.37710 0.2400010
5 25.67890 0.5947970
6 3.740040 0.2808020
S 3
1 42.11750 0.113889
2 9.628370 0.920811
3 2.853320 -0.00327447
S 1
1 0.905661 1.000000
S 1
1 0.255611 1.000000
P 3
1 42.11750 0.0365114
2 9.628370 0.237153
3 2.853320 0.819702
P 1
1 0.905661 1.000000
P 1
1 0.255611 1.000000
D 1
1 2.5840000 1.0000000
D 1
1 0.6460000 1.0000000
F 1
1 1.4000000 1.0000000
FLUORINE
S 6
1 11427.10 0.00180093
2 1722.350 0.0137419
3 395.7460 0.0681334
4 115.1390 0.2333250
5 33.60260 0.5890860
6 4.919010 0.2995050
S 3
1 55.44410 0.114536
2 12.63230 0.920512
3 3.717560 -0.00337804
S 1
1 1.165450 1.000000
S 1
1 0.321892 1.000000
P 3
1 55.44410 0.0354609
2 12.63230 0.237451
3 3.717560 0.820458
P 1
1 1.165450 1.000000
P 1
1 0.321892 1.000000
D 1
1 3.5000000 1.0000000
D 1
1 0.8750000 1.0000000
F 1
1 1.8500000 1.0000000
NEON
S 6
1 13995.70 0.00183276
2 2117.100 0.0138827
3 490.4250 0.0680687
4 143.8330 0.2313280
5 41.92650 0.5858900
6 6.156840 0.3058830
S 3
1 69.12110 0.1191490
2 15.83500 0.9173750
3 4.673260 -0.00405839
S 1
1 1.457560 1.000000
S 1
1 0.397057 1.000000
P 3
1 69.12110 0.0356574
2 15.83500 0.2394770
3 4.673260 0.8184610
P 1
1 1.457560 1.000000
P 1
1 0.397057 1.000000
D 1
1 4.6080000 1.0000000
D 1
1 1.1520000 1.0000000
F 1
1 2.5000000 1.0000000
POTASSIUM
S 6
1 182594. 0.000227747
2 27369.0 0.00176640
3 6229.17 0.00919497
4 1764.58 0.03745510
5 577.051 0.12204500
6 210.249 0.29899000
S 2
1 82.6178 0.405147
2 33.2332 0.292532
S 1
1 8.10649 1.000000
S 1
1 3.33403 1.000000
S 1
1 0.845544 1.000000
S 1
1 0.3282160 1.000000
S 1
1 0.0364035 1.000000
S 1
1 0.0176463 1.000000
P 3
1 891.054 0.00218429
2 211.016 0.0175891
3 67.6714 0.0817775
P 3
1 25.2715 0.245656
2 10.1390 0.433984
3 4.20186 0.362377
P 1
1 1.62507 1.000000
P 1
1 0.64377 1.000000
P 1
1 0.24613 1.000000
P 1
1 0.04544 1.000000
P 1
1 0.01616 1.000000
D 3
1 13.37 0.0316016
2 3.421 0.156879
3 1.063 0.390582
D 1
1 0.4580000 1.0000000
D 1
1 0.1145000 1.0000000
F 1
1 1.1100000 1.0000000
CALCIUM
S 6
1 202699. 0.000222964
2 30382.5 0.00172932
3 6915.08 0.00900226
4 1959.02 0.0366699
5 640.936 0.119410
6 233.977 0.291825
S 2
1 92.2892 0.404415
2 37.2545 0.296313
S 1
1 9.13198 1.000000
S 1
1 3.81779 1.000000
S 1
1 1.04935 1.000000
S 1
1 0.428660 1.000000
S 1
1 0.0628226 1.000000
S 1
1 0.0260162 1.000000
P 3
1 1019.76 0.00205986
2 241.596 0.01665010
3 77.6370 0.07776460
P 3
1 29.1154 0.241806
2 11.7626 0.432578
3 4.92289 0.367325
P 1
1 1.90645 1.000000
P 1
1 0.73690 1.000000
P 1
1 0.27642 1.000000
P 1
1 0.06027 1.000000
P 1
1 0.01791 1.000000
D 3
1 15.08 0.0368947
2 3.926 0.1778200
3 1.233 0.4255130
D 1
1 0.5200000 1.0000000
D 1
1 0.1300000 1.0000000
F 1
1 1.3300000 1.0000000
$END

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@ -1,75 +0,0 @@
POTASSIUM
S 6
1 31478.7000000 0.00398387
2 4726.8900000 0.03050180
3 1075.4300000 0.15073800
4 303.3980000 0.51912900
5 98.3271000 1.03670000
6 33.6362000 0.76399000
S 3
1 65.6392000 -0.2824260
2 7.3162600 1.6914900
3 2.8902600 1.2965300
S 3
1 4.5459700 -0.00763436
2 0.7040410 0.0256357
3 0.2826690 0.0166069
S 1
1 0.0290582 1.0000000
S 1
1 0.0121116 1.0000000
P 5
1 361.2250000 0.0209065
2 84.6702000 0.1504360
3 26.4691000 0.5544010
4 9.2658100 1.0409000
5 3.3423400 0.6782530
P 3
1 1.6354600 0.2409020
2 0.8319680 0.2994240
3 0.4368420 0.4460790
P 1
1 0.1798370 1.0000000
D 3
1 10.0700000 0.0480790
2 2.5580000 0.2162930
3 0.7968000 0.4236910
CALCIUM
S 6
1 35138.7000000 0.00394825
2 5276.4100000 0.0302342
3 1200.4700000 0.1495200
4 338.7180000 0.5159730
5 109.8540000 1.0339500
6 37.6089000 0.7693790
S 3
1 73.1080000 -0.2826850
2 8.2407700 1.6796100
3 3.2959800 1.2803800
S 3
1 5.2341800 -0.00768686
2 0.8418720 0.02538240
3 0.3651030 0.01651220
S 1
1 0.0512224 1.0000000
S 1
1 0.0198250 1.0000000
P 5
1 413.1130000 0.0203270
2 96.9358000 0.1473030
3 30.3722000 0.5488720
4 10.6848000 1.0440700
5 3.8821300 0.6865350
P 3
1 1.9099100 0.2686680
2 0.9793250 0.2901870
3 0.5497690 0.4429810
P 1
1 0.2312330 1.0000000
D 3
1 10.9700000 0.0600080
2 2.7680000 0.2610100
3 0.8281000 0.5086920

622
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@ -1,622 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: 6-31G(3df,3pd)
! Description: 6-31G(3df,3pd)
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
HYDROGEN
S 3
1 18.7311370 0.03349460
2 2.8253937 0.23472695
3 0.6401217 0.81375733
S 1
1 0.1612778 1.00000000
P 1
1 3.0000 1.000000
P 1
1 0.7500 1.000000
P 1
1 0.1875 1.000000
D 1
1 1.0000 1.000000
HELIUM
S 3
1 38.4216340 0.0237660
2 5.7780300 0.1546790
3 1.2417740 0.4696300
S 1
1 0.2979640 1.0000000
P 1
1 3.0000 1.000000
P 1
1 0.7500 1.000000
P 1
1 0.1875 1.000000
D 1
1 2.0000 1.000000
LITHIUM
S 6
1 642.4189200 0.0021426
2 96.7985150 0.0162089
3 22.0911210 0.0773156
4 6.2010703 0.2457860
5 1.9351177 0.4701890
6 0.6367358 0.3454708
S 3
1 2.3249184 -0.0350917
2 0.6324306 -0.1912328
3 0.0790534 1.0839878
S 1
1 0.0359620 1.0000000
P 3
1 2.3249184 0.0089415
2 0.6324306 0.1410095
3 0.0790534 0.9453637
P 1
1 0.0359620 1.0000000
D 1
1 0.800 1.000000
D 1
1 0.200 1.000000
D 1
1 0.050 1.000000
F 1
1 0.150 1.000000
BERYLLIUM
S 6
1 1264.5857000 0.0019448
2 189.9368100 0.0148351
3 43.1590890 0.0720906
4 12.0986630 0.2371542
5 3.8063232 0.4691987
6 1.2728903 0.3565202
S 3
1 3.1964631 -0.1126487
2 0.7478133 -0.2295064
3 0.2199663 1.1869167
S 1
1 0.0823099 1.0000000
P 3
1 3.1964631 0.0559802
2 0.7478133 0.2615506
3 0.2199663 0.7939723
P 1
1 0.0823099 1.0000000
D 1
1 1.02000 1.000000
D 1
1 0.25500 1.000000
D 1
1 0.06375 1.000000
F 1
1 0.260 1.000000
BORON
S 6
1 2068.8823000 0.0018663
2 310.6495700 0.0142515
3 70.6830330 0.0695516
4 19.8610800 0.2325729
5 6.2993048 0.4670787
6 2.1270270 0.3634314
S 3
1 4.7279710 -0.1303938
2 1.1903377 -0.1307889
3 0.3594117 1.1309444
S 1
1 0.1267512 1.0000000
P 3
1 4.7279710 0.0745976
2 1.1903377 0.3078467
3 0.3594117 0.7434568
P 1
1 0.1267512 1.0000000
D 1
1 1.60400 1.000000
D 1
1 0.40100 1.000000
D 1
1 0.10025 1.000000
F 1
1 0.50000 1.000000
CARBON
S 6
1 3047.5249000 0.0018347
2 457.3695100 0.0140373
3 103.9486900 0.0688426
4 29.2101550 0.2321844
5 9.2866630 0.4679413
6 3.1639270 0.3623120
S 3
1 7.8682724 -0.1193324
2 1.8812885 -0.1608542
3 0.5442493 1.1434564
S 1
1 0.1687144 1.0000000
P 3
1 7.8682724 0.0689991
2 1.8812885 0.3164240
3 0.5442493 0.7443083
P 1
1 0.1687144 1.0000000
D 1
1 2.50400 1.000000
D 1
1 0.62600 1.000000
D 1
1 0.15650 1.000000
F 1
1 0.80000 1.000000
NITROGEN
S 6
1 4173.5110000 0.0018348
2 627.4579000 0.0139950
3 142.9021000 0.0685870
4 40.2343300 0.2322410
5 12.8202100 0.4690700
6 4.3904370 0.3604550
S 3
1 11.6263580 -0.1149610
2 2.7162800 -0.1691180
3 0.7722180 1.1458520
S 1
1 0.2120313 1.0000000
P 3
1 11.6263580 0.0675800
2 2.7162800 0.3239070
3 0.7722180 0.7408950
P 1
1 0.2120313 1.0000000
D 1
1 3.65200 1.000000
D 1
1 0.91300 1.000000
D 1
1 0.22825 1.000000
F 1
1 1.00000 1.000000
OXYGEN
S 6
1 5484.6717000 0.0018311
2 825.2349500 0.0139501
3 188.0469600 0.0684451
4 52.9645000 0.2327143
5 16.8975700 0.4701930
6 5.7996353 0.3585209
S 3
1 15.5396160 -0.1107775
2 3.5999336 -0.1480263
3 1.0137618 1.1307670
S 1
1 0.2700058 1.0000000
P 3
1 15.5396160 0.0708743
2 3.5999336 0.3397528
3 1.0137618 0.7271586
P 1
1 0.2700058 1.0000000
D 1
1 5.16000 1.000000
D 1
1 1.29200 1.000000
D 1
1 0.32250 1.000000
F 1
1 1.40000 1.000000
FLUORINE
S 6
1 7001.7130900 0.0018196169
2 1051.3660900 0.0139160796
3 239.2856900 0.0684053245
4 67.3974453 0.233185760
5 21.5199573 0.471267439
6 7.40310130 0.356618546
S 3
1 20.8479528 -0.108506975
2 4.80830834 -0.146451658
3 1.34406986 1.128688580
S 1
1 0.358151393 1.0000000
P 3
1 20.8479528 0.0716287243
2 4.80830834 0.3459121030
3 1.34406986 0.7224699570
P 1
1 0.358151393 1.0000000
D 1
1 7.0000 1.000000
D 1
1 1.7500 1.000000
D 1
1 0.43750 1.000000
F 1
1 1.85000 1.000000
NEON
S 6
1 8425.8515300 0.0018843481
2 1268.5194000 0.0143368994
3 289.6214140 0.0701096233
4 81.8590040 0.2373732660
5 26.2515079 0.4730071260
6 9.09472051 0.3484012410
S 3
1 26.5321310 -0.107118287
2 6.10175501 -0.146163821
3 1.69627153 1.127773500
S 1
1 0.44581870 1.0000000
P 3
1 26.5321310 0.0719095885
2 6.10175501 0.3495133720
3 1.69627153 0.7199405120
P 1
1 0.44581870 1.0000000
D 1
1 9.2160 1.000000
D 1
1 2.3040 1.000000
D 1
1 0.5760 1.000000
F 1
1 2.50000 1.000000
SODIUM
S 6
1 9993.2000000 0.0019377
2 1499.8900000 0.0148070
3 341.9510000 0.0727060
4 94.6797000 0.2526290
5 29.7345000 0.4932420
6 10.0063000 0.3131690
S 6
1 150.9630000 -0.0035421
2 35.5878000 -0.0439590
3 11.1683000 -0.1097521
4 3.9020100 0.1873980
5 1.3817700 0.6466990
6 0.4663820 0.3060580
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
1 150.9630000 0.0050017
2 35.5878000 0.0355110
3 11.1683000 0.1428250
4 3.9020100 0.3386200
5 1.3817700 0.4515790
6 0.4663820 0.2732710
P 3
1 0.4979660 -0.0230230
2 0.0843530 0.9503590
3 0.0666350 0.0598580
P 1
1 0.0259544 1.0000000
D 1
1 0.7000 1.000000
D 1
1 0.1750 1.000000
D 1
1 0.04375 1.000000
F 1
1 0.15000 1.000000
MAGNESIUM
S 6
1 11722.8000000 0.0019778
2 1759.9300000 0.0151140
3 400.8460000 0.0739110
4 112.8070000 0.2491910
5 35.9997000 0.4879280
6 12.1828000 0.3196620
S 6
1 189.1800000 -0.0032372
2 45.2119000 -0.0410080
3 14.3563000 -0.1126000
4 5.1388600 0.1486330
5 1.9065200 0.6164970
6 0.7058870 0.3648290
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
1 189.1800000 0.0049281
2 45.2119000 0.0349890
3 14.3563000 0.1407250
4 5.1388600 0.3336420
5 1.9065200 0.4449400
6 0.7058870 0.2692540
P 3
1 0.9293400 -0.0224190
2 0.2690350 0.1922700
3 0.1173790 0.8461810
P 1
1 0.0421061 1.0000000
D 1
1 0.7000 1.000000
D 1
1 0.1750 1.000000
D 1
1 0.04375 1.000000
F 1
1 0.20000 1.000000
ALUMINUM
S 6
1 13983.1000000 0.00194267
2 2098.7500000 0.0148599
3 477.7050000 0.0728494
4 134.3600000 0.2468300
5 42.8709000 0.4872580
6 14.5189000 0.3234960
S 6
1 239.6680000 -0.00292619
2 57.4419000 -0.0374080
3 18.2859000 -0.1144870
4 6.5991400 0.1156350
5 2.4904900 0.6125950
6 0.9445400 0.3937990
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
1 239.6680000 0.00460285
2 57.4419000 0.0331990
3 18.2859000 0.1362820
4 6.5991400 0.3304760
5 2.4904900 0.4491460
6 0.9445400 0.2657040
P 3
1 1.2779000 -0.0175130
2 0.3975900 0.2445330
3 0.1600950 0.8049340
P 1
1 0.0556577 1.0000000
D 1
1 1.3000 1.000000
D 1
1 0.3250 1.000000
D 1
1 0.08125 1.000000
F 1
1 0.25000 1.000000
SILICON
S 6
1 16115.9000000 0.00195948
2 2425.5800000 0.01492880
3 553.8670000 0.07284780
4 156.3400000 0.24613000
5 50.0683000 0.48591400
6 17.0178000 0.32500200
S 6
1 292.7180000 -0.00278094
2 69.8731000 -0.03571460
3 22.3363000 -0.11498500
4 8.1503900 0.09356340
5 3.1345800 0.60301700
6 1.2254300 0.41895900
S 3
1 1.7273800 -0.24463000
2 0.5729220 0.00431572
3 0.2221920 1.09818000
S 1
1 0.0778369 1.00000000
P 6
1 292.7180000 0.00443826
2 69.8731000 0.03266790
3 22.3363000 0.13472100
4 8.1503900 0.32867800
5 3.1345800 0.44964000
6 1.2254300 0.26137200
P 3
1 1.7273800 -0.01779510
2 0.5729220 0.25353900
3 0.2221920 0.80066900
P 1
1 0.0778369 1.00000000
D 1
1 1.8000 1.000000
D 1
1 0.4500 1.000000
D 1
1 0.1125 1.000000
F 1
1 0.32000 1.000000
PHOSPHORUS
S 6
1 19413.3000000 0.0018516
2 2909.4200000 0.0142062
3 661.3640000 0.0699995
4 185.7590000 0.2400790
5 59.1943000 0.4847620
6 20.0310000 0.3352000
S 6
1 339.4780000 -0.00278217
2 81.0101000 -0.0360499
3 25.8780000 -0.1166310
4 9.4522100 0.0968328
5 3.6656600 0.6144180
6 1.4674600 0.4037980
S 3
1 2.1562300 -0.2529230
2 0.7489970 0.0328517
3 0.2831450 1.0812500
S 1
1 0.0998317 1.0000000
P 6
1 339.4780000 0.00456462
2 81.0101000 0.03369360
3 25.8780000 0.13975500
4 9.4522100 0.33936200
5 3.6656600 0.45092100
6 1.4674600 0.23858600
P 3
1 2.1562300 -0.01776530
2 0.7489970 0.27405800
3 0.2831450 0.78542100
P 1
1 0.0998317 1.00000000
D 1
1 2.2000 1.000000
D 1
1 0.5500 1.000000
D 1
1 0.1375 1.000000
F 1
1 0.45000 1.000000
SULFUR
S 6
1 21917.1000000 0.0018690
2 3301.4900000 0.0142300
3 754.1460000 0.0696960
4 212.7110000 0.2384870
5 67.9896000 0.4833070
6 23.0515000 0.3380740
S 6
1 423.7350000 -0.0023767
2 100.7100000 -0.0316930
3 32.1599000 -0.1133170
4 11.8079000 0.0560900
5 4.6311000 0.5922550
6 1.8702500 0.4550060
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
1 423.7350000 0.0040610
2 100.7100000 0.0306810
3 32.1599000 0.1304520
4 11.8079000 0.3272050
5 4.6311000 0.4528510
6 1.8702500 0.2560420
P 3
1 2.6158400 -0.0145110
2 0.9221670 0.3102630
3 0.3412870 0.7544830
P 1
1 0.1171670 1.0000000
D 1
1 2.6000 1.000000
D 1
1 0.6500 1.000000
D 1
1 0.1625 1.000000
F 1
1 0.55000 1.000000
CHLORINE
S 6
1 25180.1000000 0.0018330
2 3780.3500000 0.0140340
3 860.4740000 0.0690970
4 242.1450000 0.2374520
5 77.3349000 0.4830340
6 26.2470000 0.3398560
S 6
1 491.7650000 -0.0022974
2 116.9840000 -0.0307140
3 37.4153000 -0.1125280
4 13.7834000 0.0450160
5 5.4521500 0.5893530
6 2.2258800 0.4652060
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
1 491.7650000 0.0039894
2 116.9840000 0.0303180
3 37.4153000 0.1298800
4 13.7834000 0.3279510
5 5.4521500 0.4535270
6 2.2258800 0.2521540
P 3
1 3.1864900 -0.0142990
2 1.1442700 0.3235720
3 0.4203770 0.7435070
P 1
1 0.1426570 1.0000000
D 1
1 3.0000 1.000000
D 1
1 0.7500 1.000000
D 1
1 0.1875 1.000000
F 1
1 0.70000 1.000000
ARGON
S 6
1 28348.3000000 0.00182526
2 4257.6200000 0.01396860
3 969.8570000 0.06870730
4 273.2630000 0.23620400
5 87.3695000 0.48221400
6 29.6867000 0.34204300
S 6
1 575.8910000 -0.00215972
2 136.8160000 -0.02907750
3 43.8098000 -0.11082700
4 16.2094000 0.02769990
5 6.4608400 0.57761300
6 2.6511400 0.48868800
S 3
1 3.8602800 -0.2555920
2 1.4137300 0.0378066
3 0.5166460 1.0805600
S 1
1 0.1738880 1.0000000
P 6
1 575.8910000 0.00380665
2 136.8160000 0.02923050
3 43.8098000 0.12646700
4 16.2094000 0.32351000
5 6.4608400 0.45489600
6 2.6511400 0.25663000
P 3
1 3.8602800 -0.01591970
2 1.4137300 0.32464600
3 0.5166460 0.74399000
P 1
1 0.1738880 1.0000000
D 1
1 3.4000 1.000000
D 1
1 0.8500 1.000000
D 1
1 0.2125 1.000000
F 1
1 0.85000 1.000000
$END

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POTASSIUM
S 6
1 31478.7000000 0.00398387
2 4726.8900000 0.03050180
3 1075.4300000 0.15073800
4 303.3980000 0.51912900
5 98.3271000 1.03670000
6 33.6362000 0.76399000
S 3
1 65.6392000 -0.2824260
2 7.3162600 1.6914900
3 2.8902600 1.2965300
S 3
1 4.5459700 -0.00763436
2 0.7040410 0.0256357
3 0.2826690 0.0166069
S 1
1 0.0290582 1.0000000
S 1
1 0.0121116 1.0000000
P 5
1 361.2250000 0.0209065
2 84.6702000 0.1504360
3 26.4691000 0.5544010
4 9.2658100 1.0409000
5 3.3423400 0.6782530
P 3
1 1.6354600 0.2409020
2 0.8319680 0.2994240
3 0.4368420 0.4460790
P 1
1 0.1798370 1.0000000
D 3
1 10.0700000 0.0480790
2 2.5580000 0.2162930
3 0.7968000 0.4236910
D 1
1 0.2350000 1.0000000
CALCIUM
S 6
1 35138.7000000 0.00394825
2 5276.4100000 0.0302342
3 1200.4700000 0.1495200
4 338.7180000 0.5159730
5 109.8540000 1.0339500
6 37.6089000 0.7693790
S 3
1 73.1080000 -0.2826850
2 8.2407700 1.6796100
3 3.2959800 1.2803800
S 3
1 5.2341800 -0.00768686
2 0.8418720 0.02538240
3 0.3651030 0.01651220
S 1
1 0.0512224 1.0000000
S 1
1 0.0198250 1.0000000
P 5
1 413.1130000 0.0203270
2 96.9358000 0.1473030
3 30.3722000 0.5488720
4 10.6848000 1.0440700
5 3.8821300 0.6865350
P 3
1 1.9099100 0.2686680
2 0.9793250 0.2901870
3 0.5497690 0.4429810
P 1
1 0.2312330 1.0000000
D 3
1 10.9700000 0.0600080
2 2.7680000 0.2610100
3 0.8281000 0.5086920
D 1
1 0.2160000 1.0000000

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basis/6zapa-nr
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basis/6zp
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basis/7zapa-nr
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basis/ano-pvdz_ecp_bfd
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@ -1,590 +0,0 @@
LITHIUM
S 6
1 1.865990 0.005887
2 0.725995 -0.057751
3 0.309251 -0.111789
4 0.110313 0.361605
5 0.048874 -0.241554
6 0.021768 1.027902
S 6
1 1.865990 0.021568
2 0.725995 -0.162539
3 0.309251 0.000231
4 0.110313 0.104303
5 0.048874 2.112288
6 0.021768 -1.974803
S 1
1 0.028050 1.000000
P 3
1 1.534000 0.022786
2 0.274900 0.139102
3 0.073620 0.500375
STRONTIUM
S 9
1 12.537926 0.056019
2 9.644559 -0.319559
3 7.418891 0.496897
4 3.106116 -0.693521
5 0.731407 0.559915
6 0.421768 0.476488
7 0.236198 0.239153
8 0.057380 0.010270
9 0.023248 0.000444
S 9
1 12.537926 -0.009645
2 9.644559 0.074660
3 7.418891 -0.133872
4 3.106116 0.221481
5 0.731407 -0.178482
6 0.421768 -0.367483
7 0.236198 -0.143888
8 0.057380 0.819749
9 0.023248 0.378443
S 9
1 12.537926 -0.016059
2 9.644559 -0.036282
3 7.418891 0.162875
4 3.106116 -0.403863
5 0.731407 0.657318
6 0.421768 0.725036
7 0.236198 -0.864069
8 0.057380 -1.614344
9 0.023248 1.741258
P 8
1 8.031300 -0.027375
2 6.169712 0.134451
3 4.737447 -0.141446
4 2.557380 -0.288234
5 1.958905 0.251489
6 0.755919 0.484837
7 0.346062 0.478923
8 0.144393 0.116113
P 8
1 8.031300 -0.076563
2 6.169712 0.260116
3 4.737447 -0.361526
4 2.557380 1.223168
5 1.958905 -1.150741
6 0.755919 -0.648497
7 0.346062 0.005398
8 0.144393 1.027073
P 8
1 8.031300 0.054262
2 6.169712 -0.233234
3 4.737447 0.166259
4 2.557380 1.433437
5 1.958905 -1.749155
6 0.755919 -1.304300
7 0.346062 2.787813
8 0.144393 -1.637281
D 7
1 2.597486 -0.123249
2 2.259068 0.131478
3 0.851914 0.183936
4 0.374411 0.259131
5 0.151068 0.324639
6 0.058848 0.377687
7 0.022210 0.198546
D 7
1 2.597486 -0.393968
2 2.259068 0.421141
3 0.851914 0.667093
4 0.374411 0.283968
5 0.151068 -0.248146
6 0.058848 -0.332207
7 0.022210 -0.173660
S 1
1 0.018536 1.000000
P 1
1 0.206837 1.000000
D 1
1 0.434602 1.000000
MAGNESIUM
S 6
1 1.478260 0.044288
2 0.730245 -0.302453
3 0.310223 0.115083
4 0.092031 0.665354
5 0.043335 0.341308
6 0.019667 0.055695
S 6
1 1.478260 0.125665
2 0.730245 -0.856674
3 0.310223 1.205157
4 0.092031 1.223081
5 0.043335 -1.734563
6 0.019667 0.022266
P 6
1 1.152482 -0.033073
2 0.480621 -0.143375
3 0.284194 0.316043
4 0.114904 0.557585
5 0.060492 0.303614
6 0.018183 0.021914
S 1
1 0.039990 1.000000
RUBIDIUM
S 8
1 9.767225 -0.072358
2 7.513250 0.179488
3 2.694294 -0.499645
4 0.633389 0.414757
5 0.409050 0.499081
6 0.201657 0.319280
7 0.034640 0.005694
8 0.015189 -0.001424
S 8
1 9.767225 0.016043
2 7.513250 -0.042332
3 2.694294 0.132859
4 0.633389 -0.129005
5 0.409050 -0.204416
6 0.201657 -0.199195
7 0.034640 0.750685
8 0.015189 0.388186
S 8
1 9.767225 -0.085889
2 7.513250 0.238678
3 2.694294 -0.867484
4 0.633389 3.599294
5 0.409050 -1.879202
6 0.201657 -1.295026
7 0.034640 0.244264
8 0.015189 0.243444
P 7
1 6.343477 0.012668
2 4.879598 0.010587
3 3.131868 -0.146383
4 1.246199 0.088865
5 0.649813 0.443670
6 0.292612 0.483346
7 0.122257 0.137563
P 7
1 6.343477 0.028803
2 4.879598 -0.145777
3 3.131868 0.403476
4 1.246199 -0.503892
5 0.649813 -0.939167
6 0.292612 0.709793
7 0.122257 0.563643
P 7
1 6.343477 0.032476
2 4.879598 0.039075
3 3.131868 -0.486709
4 1.246199 1.556776
5 0.649813 -0.316928
6 0.292612 -1.802466
7 0.122257 1.538441
D 6
1 3.634479 -0.002835
2 0.636322 0.095349
3 0.192312 0.121831
4 0.052088 0.294960
5 0.016287 0.635141
6 0.005344 0.190060
D 6
1 3.634479 -0.018264
2 0.636322 0.870358
3 0.192312 0.202742
4 0.052088 -0.103526
5 0.016287 -0.156987
6 0.005344 -0.054265
S 1
1 0.398962 1.000000
P 1
1 0.248810 1.000000
D 1
1 0.376507 1.000000
HYDROGEN
S 6
1 6.359201 0.003784
2 3.546637 0.022388
3 1.493442 0.091414
4 0.551948 0.149980
5 0.207203 0.375784
6 0.079234 -0.098638
S 6
1 6.359201 0.001940
2 3.546637 -0.053797
3 1.493442 -0.088952
4 0.551948 -0.457785
5 0.207203 -0.291335
6 0.079234 -0.540688
S 1
1 0.122000 1.000000
P 1
1 0.727000 1.000000
BARIUM
S 9
1 7.668827 0.099903
2 5.899098 -0.539014
3 4.537768 0.789884
4 1.939767 -0.919853
5 0.485416 0.685412
6 0.316438 0.352069
7 0.191001 0.313113
8 0.046602 0.012071
9 0.019586 0.000195
S 9
1 7.668827 -0.020684
2 5.899098 0.142186
3 4.537768 -0.235880
4 1.939767 0.325146
5 0.485416 -0.241735
6 0.316438 -0.361947
7 0.191001 -0.195150
8 0.046602 0.854162
9 0.019586 0.372375
S 9
1 7.668827 -0.018216
2 5.899098 -0.083670
3 4.537768 0.274989
4 1.939767 -0.559768
5 0.485416 0.739773
6 0.316438 1.068059
7 0.191001 -1.183905
8 0.046602 -1.686402
9 0.019586 1.807458
P 8
1 5.748216 -0.007820
2 4.359494 0.025098
3 2.694811 0.130142
4 2.054688 -0.371710
5 1.325476 0.045562
6 0.533933 0.512549
7 0.252234 0.522043
8 0.106579 0.115212
P 8
1 5.748216 -0.070208
2 4.359494 0.228384
3 2.694811 -1.018839
4 2.054688 1.622011
5 1.325476 -0.723284
6 0.533933 -0.759934
7 0.252234 -0.102172
8 0.106579 1.116375
P 8
1 5.748216 -0.020008
2 4.359494 0.102486
3 2.694811 -1.184510
4 2.054688 2.482766
5 1.325476 -1.525193
6 0.533933 -1.791667
7 0.252234 3.163544
8 0.106579 -1.697757
D 7
1 1.291237 -0.081526
2 0.620118 0.242122
3 0.245894 0.363230
4 0.100378 0.363001
5 0.043471 0.279462
6 0.019366 0.080598
7 0.005614 0.001495
D 7
1 1.291237 -0.226381
2 0.620118 0.924147
3 0.245894 0.238044
4 0.100378 -0.428248
5 0.043471 -0.294578
6 0.019366 -0.098393
7 0.005614 0.000523
S 1
1 0.044672 1.000000
P 1
1 0.148023 1.000000
D 1
1 0.280688 1.000000
CESIUM
S 8
1 8.550325 -0.029241
2 5.842621 0.098301
3 1.648331 -0.489131
4 0.671392 -0.089889
5 0.400830 0.851669
6 0.172129 0.479902
7 0.027883 0.010125
8 0.012661 -0.003102
S 8
1 8.550325 0.007746
2 5.842621 -0.027891
3 1.648331 0.158615
4 0.671392 0.012978
5 0.400830 -0.331365
6 0.172129 -0.288264
7 0.027883 0.824514
8 0.012661 0.326060
S 8
1 8.550325 -0.090949
2 5.842621 0.250139
3 1.648331 -1.343357
4 0.671392 2.095624
5 0.400830 0.865253
6 0.172129 -2.085356
7 0.027883 0.323332
8 0.012661 0.213379
P 7
1 5.889092 -0.000325
2 3.217760 0.082741
3 2.244936 -0.211311
4 0.872867 -0.117777
5 0.570741 0.476090
6 0.245890 0.583238
7 0.102479 0.177461
P 7
1 5.889092 0.005847
2 3.217760 -0.189345
3 2.244936 0.461426
4 0.872867 0.084312
5 0.570741 -1.477717
6 0.245890 0.496504
7 0.102479 0.743335
P 7
1 5.889092 0.006016
2 3.217760 -0.338322
3 2.244936 0.938988
4 0.872867 -1.750300
5 0.570741 -0.125834
6 0.245890 2.355014
7 0.102479 -1.617844
D 6
1 2.495395 0.022198
2 1.888219 -0.045568
3 0.402947 0.182091
4 0.060596 0.380572
5 0.023404 0.370509
6 0.009039 0.408565
D 6
1 2.495395 0.017088
2 1.888219 -0.103040
3 0.402947 0.996033
4 0.060596 0.008025
5 0.023404 -0.220790
6 0.009039 -0.121410
S 1
1 0.070711 1.000000
P 1
1 0.172591 1.000000
D 1
1 0.227673 1.000000
CALCIUM
S 8
1 13.477361 -0.068812
2 10.366318 0.195841
3 4.451759 -0.499643
4 1.034535 0.486822
5 0.564680 0.488475
6 0.301117 0.248699
7 0.067769 0.012110
8 0.026665 0.000284
S 8
1 13.477361 0.015699
2 10.366318 -0.049635
3 4.451759 0.145436
4 1.034535 -0.147502
5 0.564680 -0.288572
6 0.301117 -0.173348
7 0.067769 0.762592
8 0.026665 0.417691
S 8
1 13.477361 -0.006948
2 10.366318 0.056970
3 4.451759 -0.266642
4 1.034535 0.537766
5 0.564680 0.557346
6 0.301117 -0.600386
7 0.067769 -1.666858
8 0.026665 1.730097
P 7
1 7.675629 0.027362
2 5.900655 -0.084484
3 2.665766 -0.076649
4 2.044642 0.276402
5 0.918736 0.457956
6 0.421800 0.386995
7 0.176537 0.089635
P 7
1 7.675629 -0.006243
2 5.900655 0.048318
3 2.665766 0.507648
4 2.044642 -1.036016
5 0.918736 -0.312149
6 0.421800 0.190137
7 0.176537 0.856880
P 7
1 7.675629 -0.143357
2 5.900655 0.357390
3 2.665766 -0.230640
4 2.044642 -0.669554
5 0.918736 -0.480028
6 0.421800 2.213388
7 0.176537 -1.590456
D 6
1 5.262963 0.040805
2 2.239047 0.180718
3 0.848828 0.299968
4 0.301758 0.306863
5 0.100864 0.372598
6 0.032751 0.268735
D 6
1 5.262963 0.038233
2 2.239047 0.386451
3 0.848828 0.541224
4 0.301758 -0.149400
5 0.100864 -0.398345
6 0.032751 -0.278415
S 1
1 0.026301 1.000000
P 1
1 0.027772 1.000000
D 1
1 0.053700 1.000000
SODIUM
S 6
1 1.478260 0.016543
2 0.730245 -0.070302
3 0.310223 -0.112523
4 0.092031 0.249490
5 0.043335 -0.049536
6 0.019667 0.919011
S 6
1 1.478260 0.047476
2 0.730245 -0.203137
3 0.310223 -0.054702
4 0.092031 0.305867
5 0.043335 1.913205
6 0.019667 -1.942172
P 6
1 1.191176 0.008098
2 0.688275 -0.046550
3 0.158308 -0.009617
4 0.094423 0.244709
5 0.036269 0.617743
6 0.014748 0.251068
S 1
1 0.023070 1.000000
BERYLLIUM
S 6
1 1.534946 0.031822
2 1.126766 -0.284692
3 0.791542 0.134293
4 0.178640 0.447713
5 0.073776 0.501301
6 0.032780 0.143845
S 6
1 1.534946 0.371714
2 1.126766 -1.460040
3 0.791542 1.125926
4 0.178640 1.598045
5 0.073776 -1.306671
6 0.032780 -0.328239
P 3
1 3.619000 0.029105
2 0.711000 0.169466
3 0.195100 0.512969
S 1
1 0.058900 1.000000
POTASSIUM
S 8
1 12.069048 -0.070763
2 9.279420 0.193428
3 3.843824 -0.493653
4 0.980495 0.365802
5 0.507987 0.597102
6 0.235140 0.269210
7 0.038580 0.004569
8 0.016566 -0.001158
S 8
1 12.069048 0.013322
2 9.279420 -0.039190
3 3.843824 0.111796
4 0.980495 -0.089775
5 0.507987 -0.205832
6 0.235140 -0.178814
7 0.038580 0.722698
8 0.016566 0.404078
S 8
1 12.069048 -0.070942
2 9.279420 0.237264
3 3.843824 -0.832982
4 0.980495 2.382744
5 0.507987 -0.673282
6 0.235140 -1.321024
7 0.038580 0.256722
8 0.016566 0.200108
P 7
1 7.064005 0.026186
2 5.416953 -0.071147
3 2.711517 -0.143338
4 2.078824 0.267792
5 0.854092 0.438107
6 0.374019 0.435410
7 0.154283 0.129704
P 7
1 7.064005 -0.020278
2 5.416953 0.058346
3 2.711517 0.636570
4 2.078824 -1.049953
5 0.854092 -0.752403
6 0.374019 0.731023
7 0.154283 0.490763
P 7
1 7.064005 0.056535
2 5.416953 -0.182992
3 2.711517 -0.820658
4 2.078824 2.129538
5 0.854092 -0.701656
6 0.374019 -1.213006
7 0.154283 1.325680
D 6
1 2.800270 0.032813
2 0.814743 0.081949
3 0.214162 0.087435
4 0.052469 0.259192
5 0.016177 0.660947
6 0.005297 0.221836
D 6
1 2.800270 0.280064
2 0.814743 0.749156
3 0.214162 0.132601
4 0.052469 -0.071315
5 0.016177 -0.117915
6 0.005297 -0.046267
S 1
1 0.018206 1.000000
P 1
1 0.174519 1.000000
D 1
1 0.070000 1.000000
HELIUM
S 6
1 14.724593 0.035459
2 5.876024 0.096816
3 2.184104 0.214521
4 0.859307 0.340033
5 0.346900 0.349025
6 0.140004 0.133138
S 6
1 14.724593 -0.057627
2 5.876024 -0.205015
3 2.184104 -0.625120
4 0.859307 -0.249861
5 0.346900 0.718294
6 0.140004 0.368902
S 1
1 0.297600 1.000000
P 1
1 1.275000 1.000000

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@ -1,863 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: NASA Ames ANO2
! Description: VQZ3P Valence Quadruple Zeta + Polarization on All
! Atoms
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
SCANDIUM
S 20
1 4789458.00 0.000004
2 717138.000 0.000035
3 163199.400 0.000182
4 46226.0700 0.000768
5 15081.0300 0.002789
6 5444.49300 0.009027
7 2123.44800 0.026350
8 880.591000 0.068882
9 383.772900 0.155633
10 174.119800 0.281710
11 81.5518300 0.348180
12 38.7658700 0.219361
13 17.2296200 0.038915
14 8.43034800 -0.002084
15 4.10581900 0.001711
16 1.80662500 -0.000799
17 .870423000 0.000360
18 .396841000 -0.000152
19 .095711000 0.000061
20 .048247000 -0.000048
S 20
1 4789458.00 -0.000001
2 717138.000 -0.000010
3 163199.400 -0.000053
4 46226.0700 -0.000225
5 15081.0300 -0.000820
6 5444.49300 -0.002666
7 2123.44800 -0.007901
8 880.591000 -0.021259
9 383.772900 -0.051441
10 174.119800 -0.106414
11 81.5518300 -0.173529
12 38.7658700 -0.153272
13 17.2296200 0.131564
14 8.43034800 0.536941
15 4.10581900 0.434894
16 1.80662500 0.067486
17 .870423000 -0.002736
18 .396841000 0.002055
19 .095711000 -0.000500
20 .048247000 0.000392
S 20
1 4789458.00 -0.000010
2 717138.000 0.000081
3 163199.400 -0.000052
4 46226.0700 -0.000015
5 15081.0300 -0.000128
6 5444.49300 -0.000369
7 2123.44800 -0.001171
8 880.591000 -0.002935
9 383.772900 -0.007878
10 174.119800 -0.014541
11 81.5518300 -0.029704
12 38.7658700 -0.018058
13 17.2296200 0.005864
14 8.43034800 0.180143
15 4.10581900 0.117517
16 1.80662500 0.054481
17 .870423000 -0.920452
18 .396841000 0.134335
19 .095711000 2.141641
20 .048247000 -1.165195
S 20
1 4789458.00 0.000011
2 717138.000 -0.000056
3 163199.400 0.000140
4 46226.0700 -0.000631
5 15081.0300 0.001677
6 5444.49300 -0.007897
7 2123.44800 0.009515
8 880.591000 0.000361
9 383.772900 0.015395
10 174.119800 0.020931
11 81.5518300 0.051696
12 38.7658700 0.021548
13 17.2296200 0.010607
14 8.43034800 -0.352843
15 4.10581900 -0.140983
16 1.80662500 -0.095988
17 .870423000 2.378583
18 .396841000 -2.578846
19 .095711000 -0.370699
20 .048247000 2.866708
S 19
1 717138.000 0.000004
2 163199.400 0.000018
3 46226.0700 0.000079
4 15081.0300 0.000282
5 5444.49300 0.000929
6 2123.44800 0.002747
7 880.591000 0.007418
8 383.772900 0.018118
9 174.119800 0.037971
10 81.5518300 0.064344
11 38.7658700 0.059325
12 17.2296200 -0.055638
13 8.43034800 -0.307194
14 4.10581900 -0.399694
15 1.80662500 0.157664
16 .870423000 0.694099
17 .396841000 0.398033
18 .095711000 0.023107
19 .048247000 -0.008920
S 19
1 717138.000 -0.000001
2 163199.400 -0.000005
3 46226.0700 -0.000019
4 15081.0300 -0.000070
5 5444.49300 -0.000228
6 2123.44800 -0.000680
7 880.591000 -0.001832
8 383.772900 -0.004476
9 174.119800 -0.009402
10 81.5518300 -0.015939
11 38.7658700 -0.014843
12 17.2296200 0.014091
13 8.43034800 0.080085
14 4.10581900 0.111091
15 1.80662500 -0.056113
16 .870423000 -0.241405
17 .396841000 -0.296710
18 .095711000 0.331009
19 .048247000 0.630761
S 1
1 .022661000 1.0
P 15
1 7118.98700 0.000090
2 1685.91500 0.000795
3 547.459200 0.004501
4 209.018700 0.019016
5 88.2263800 0.062970
6 39.9087500 0.160431
7 18.8517200 0.297526
8 9.14176300 0.368228
9 4.50391400 0.234354
10 2.14309200 0.048886
11 1.00761100 0.000746
12 .463154000 0.000768
13 .193060000 -0.000254
14 .077220000 0.000114
15 .030890000 -0.000056
P 15
1 7118.98700 -0.000030
2 1685.91500 -0.000262
3 547.459200 -0.001483
4 209.018700 -0.006339
5 88.2263800 -0.021311
6 39.9087500 -0.056329
7 18.8517200 -0.107974
8 9.14176300 -0.144514
9 4.50391400 -0.056084
10 2.14309200 0.239669
11 1.00761100 0.474632
12 .463154000 0.364739
13 .193060000 0.077778
14 .077220000 -0.001524
15 .030890000 0.002256
P 15
1 7118.98700 0.000009
2 1685.91500 0.000076
3 547.459200 0.000442
4 209.018700 0.001848
5 88.2263800 0.006364
6 39.9087500 0.016430
7 18.8517200 0.032684
8 9.14176300 0.041777
9 4.50391400 0.019199
10 2.14309200 -0.089178
11 1.00761100 -0.152769
12 .463154000 -0.218990
13 .193060000 0.227957
14 .077220000 0.769356
15 .030890000 0.161195
P 15
1 7118.98700 0.000454
2 1685.91500 -0.002310
3 547.459200 0.002225
4 209.018700 0.003396
5 88.2263800 0.012240
6 39.9087500 0.035637
7 18.8517200 0.059504
8 9.14176300 0.105130
9 4.50391400 0.011712
10 2.14309200 -0.140842
11 1.00761100 -0.641181
12 .463154000 0.122152
13 .193060000 1.395375
14 .077220000 -0.706279
15 .030890000 -0.430030
P 15
1 7118.98700 -0.000502
2 1685.91500 0.002075
3 547.459200 -0.006655
4 209.018700 0.018780
5 88.2263800 -0.072612
6 39.9087500 0.118110
7 18.8517200 0.043212
8 9.14176300 0.144666
9 4.50391400 0.082229
10 2.14309200 -0.369995
11 1.00761100 -1.227985
12 .463154000 2.450695
13 .193060000 -1.208756
14 .077220000 -0.658653
15 .030890000 1.126796
P 1
1 .012360000 1.0
D 9
1 73.5186800 0.001994
2 21.7610000 0.014491
3 7.92175500 0.056045
4 3.18420000 0.150484
5 1.34262100 0.267442
6 .561524000 0.332981
7 .227705000 0.331875
8 .085241000 0.216533
9 .034100000 0.050220
D 9
1 73.5186800 -0.002056
2 21.7610000 -0.015130
3 7.92175500 -0.058589
4 3.18420000 -0.160076
5 1.34262100 -0.265446
6 .561524000 -0.281779
7 .227705000 0.143164
8 .085241000 0.598499
9 .034100000 0.264819
D 9
1 73.5186800 -0.002258
2 21.7610000 -0.021800
3 7.92175500 -0.072569
4 3.18420000 -0.222215
5 1.34262100 -0.338662
6 .561524000 -0.019892
7 .227705000 0.864512
8 .085241000 -0.158606
9 .034100000 -0.650215
D 9
1 73.5186800 0.023534
2 21.7610000 -0.103707
3 7.92175500 0.187650
4 3.18420000 0.252243
5 1.34262100 0.458871
6 .561524000 -0.955500
7 .227705000 0.000532
8 .085241000 1.089505
9 .034100000 -1.017218
F 6
1 2.96460000 0.034303
2 1.18590000 0.101639
3 .474300000 0.323978
4 .189700000 0.516598
5 .075900000 0.294003
6 .030400000 0.026641
F 6
1 2.96460000 0.129082
2 1.18590000 0.316945
3 .474300000 0.577421
4 .189700000 -0.213503
5 .075900000 -0.558227
6 .030400000 -0.059128
F 6
1 2.96460000 -0.245082
2 1.18590000 -0.512648
3 .474300000 0.065000
4 .189700000 0.903458
5 .075900000 -0.831823
6 .030400000 -0.129320
G 4
1 1.42280000 0.098340
2 .569100000 0.357838
3 .227600000 0.568172
4 .091060000 0.252334
G 4
1 1.42280000 1.202128
2 .569100000 -0.547477
3 .227600000 0.029201
4 .091060000 -0.099890
TITANIUM
S 20
1 5309148.10 0.000004
2 794951.650 0.000034
3 180907.560 0.000180
4 51241.9330 0.000759
5 16717.4490 0.002757
6 6035.26590 0.008925
7 2353.85710 0.026062
8 976.146460 0.068190
9 425.435630 0.154349
10 193.046770 0.280282
11 90.4393690 0.348400
12 43.0207130 0.221705
13 19.1905550 0.040018
14 9.42571640 -0.002138
15 4.60524340 0.001722
16 2.03783430 -0.000802
17 .980031800 0.000356
18 .445625400 -0.000148
19 .106417000 0.000057
20 .052570500 -0.000044
S 20
1 5309148.10 -0.000001
2 794951.650 -0.000010
3 180907.560 -0.000053
4 51241.9330 -0.000224
5 16717.4490 -0.000818
6 6035.26590 -0.002659
7 2353.85710 -0.007879
8 976.146460 -0.021222
9 425.435630 -0.051422
10 193.046770 -0.106702
11 90.4393690 -0.174686
12 43.0207130 -0.156041
13 19.1905550 0.129323
14 9.42571640 0.538464
15 4.60524340 0.435708
16 2.03783430 0.068117
17 .980031800 -0.002436
18 .445625400 0.001987
19 .106417000 -0.000456
20 .052570500 0.000354
S 20
1 5309148.10 -0.000011
2 794951.650 0.000087
3 180907.560 -0.000055
4 51241.9330 -0.000016
5 16717.4490 -0.000133
6 6035.26590 -0.000396
7 2353.85710 -0.001234
8 976.146460 -0.003134
9 425.435630 -0.008360
10 193.046770 -0.015536
11 90.4393690 -0.031895
12 43.0207130 -0.019505
13 19.1905550 0.005034
14 9.42571640 0.196951
15 4.60524340 0.122162
16 2.03783430 0.048324
17 .980031800 -1.003157
18 .445625400 0.256967
19 .106417000 2.056502
20 .052570500 -1.190255
S 20
1 5309148.10 0.000046
2 794951.650 -0.000200
3 180907.560 0.000763
4 51241.9330 -0.002141
5 16717.4490 0.006182
6 6035.26590 -0.005660
7 2353.85710 0.000727
8 976.146460 -0.006560
9 425.435630 -0.012585
10 193.046770 -0.024961
11 90.4393690 -0.052818
12 43.0207130 -0.027111
13 19.1905550 -0.005055
14 9.42571640 0.368651
15 4.60524340 0.180311
16 2.03783430 -0.026237
17 .980031800 -2.350398
18 .445625400 2.737474
19 .106417000 -0.149837
20 .052570500 -2.216063
S 19
1 794951.650 0.000004
2 180907.560 0.000018
3 51241.9330 0.000081
4 16717.4490 0.000289
5 6035.26590 0.000951
6 2353.85710 0.002812
7 976.146460 0.007602
8 425.435630 0.018592
9 193.046770 0.039085
10 90.4393690 0.066498
11 43.0207130 0.062046
12 19.1905550 -0.056249
13 9.42571640 -0.318089
14 4.60524340 -0.405827
15 2.03783430 0.170432
16 .980031800 0.697596
17 .445625400 0.389150
18 .106417000 0.021896
19 .052570500 -0.008254
S 19
1 794951.650 -0.000001
2 180907.560 -0.000005
3 51241.9330 -0.000019
4 16717.4490 -0.000071
5 6035.26590 -0.000229
6 2353.85710 -0.000683
7 976.146460 -0.001840
8 425.435630 -0.004511
9 193.046770 -0.009485
10 90.4393690 -0.016207
11 43.0207130 -0.015191
12 19.1905550 0.013850
13 9.42571640 0.082358
14 4.60524340 0.110874
15 2.03783430 -0.058296
16 .980031800 -0.248615
17 .445625400 -0.279216
18 .106417000 0.343313
19 .052570500 0.614917
S 1
1 .024356800 1.0
P 15
1 7999.80450 0.000088
2 1894.45150 0.000777
3 615.187480 0.004404
4 234.927410 0.018664
5 99.2137530 0.062072
6 44.9161400 0.159077
7 21.2497170 0.296970
8 10.3304580 0.368801
9 5.10497990 0.234826
10 2.44069040 0.049356
11 1.15120500 0.000992
12 .529555600 0.000804
13 .221190000 -0.000220
14 .088000000 0.000106
15 .035000000 -0.000052
P 15
1 7999.80450 -0.000029
2 1894.45150 -0.000261
3 615.187480 -0.001482
4 234.927410 -0.006357
5 99.2137530 -0.021477
6 44.9161400 -0.057134
7 21.2497170 -0.110466
8 10.3304580 -0.148147
9 5.10497990 -0.055426
10 2.44069040 0.245562
11 1.15120500 0.475713
12 .529555600 0.359426
13 .221190000 0.076616
14 .088000000 -0.001316
15 .035000000 0.002107
P 15
1 7999.80450 0.000009
2 1894.45150 0.000077
3 615.187480 0.000447
4 234.927410 0.001875
5 99.2137530 0.006486
6 44.9161400 0.016879
7 21.2497170 0.033783
8 10.3304580 0.043558
9 5.10497990 0.018780
10 2.44069040 -0.092049
11 1.15120500 -0.160027
12 .529555600 -0.208247
13 .221190000 0.239600
14 .088000000 0.749828
15 .035000000 0.172606
P 15
1 7999.80450 -0.000275
2 1894.45150 0.000276
3 615.187480 0.000800
4 234.927410 0.003899
5 99.2137530 0.012311
6 44.9161400 0.035084
7 21.2497170 0.062688
8 10.3304580 0.101236
9 5.10497990 0.018795
10 2.44069040 -0.160969
11 1.15120500 -0.608227
12 .529555600 0.111636
13 .221190000 1.365039
14 .088000000 -0.655996
15 .035000000 -0.469528
P 15
1 7999.80450 -0.000960
2 1894.45150 0.004361
3 615.187480 -0.014982
4 234.927410 0.014488
5 99.2137530 0.013575
6 44.9161400 0.038995
7 21.2497170 0.092580
8 10.3304580 0.113511
9 5.10497990 0.117159
10 2.44069040 -0.461871
11 1.15120500 -1.110339
12 .529555600 2.364951
13 .221190000 -1.147661
14 .088000000 -0.684123
15 .035000000 1.112440
P 1
1 .014000000 1.0
D 9
1 89.5692010 0.001966
2 26.5843560 0.014719
3 9.77103230 0.058208
4 3.96193290 0.158168
5 1.68926890 0.282835
6 .715670600 0.345352
7 .293810600 0.318437
8 .110830500 0.185660
9 .044000000 0.037632
D 9
1 89.5692010 -0.002011
2 26.5843560 -0.015095
3 9.77103230 -0.060360
4 3.96193290 -0.167265
5 1.68926890 -0.274066
6 .715670600 -0.250503
7 .293810600 0.202271
8 .110830500 0.591009
9 .044000000 0.244420
D 9
1 89.5692010 -0.003193
2 26.5843560 -0.024718
3 9.77103230 -0.101176
4 3.96193290 -0.274501
5 1.68926890 -0.378414
6 .715670600 0.178175
7 .293810600 0.805658
8 .110830500 -0.337582
9 .044000000 -0.502625
D 9
1 89.5692010 0.019886
2 26.5843560 -0.047466
3 9.77103230 -0.096634
4 3.96193290 -0.362812
5 1.68926890 -0.278263
6 .715670600 1.045419
7 .293810600 -0.375928
8 .110830500 -0.822381
9 .044000000 0.982722
F 6
1 5.43500000 0.024215
2 2.17400000 0.098136
3 .870000000 0.284586
4 .348000000 0.494802
5 .139000000 0.348617
6 .056000000 0.064120
F 6
1 5.43500000 -0.074853
2 2.17400000 -0.296444
3 .870000000 -0.556882
4 .348000000 0.032302
5 .139000000 0.592678
6 .056000000 0.148712
F 6
1 5.43500000 -0.177888
2 2.17400000 -0.506369
3 .870000000 -0.119565
4 .348000000 0.926992
5 .139000000 -0.518405
6 .056000000 -0.377285
G 4
1 2.61000000 0.093146
2 1.04400000 0.279372
3 .417600000 0.566326
4 .167000000 0.344550
G 4
1 2.61000000 -0.396034
2 1.04400000 -0.536287
3 .417600000 0.062454
4 .167000000 0.636111
VANADIUM
S 19
1 3321857.00 0.000009
2 497435.600 0.000069
3 113202.700 0.000361
4 32063.3300 0.001522
5 10459.6200 0.005512
6 3775.50600 0.017668
7 1472.04000 0.050383
8 609.933100 0.124809
9 265.263400 0.251726
10 119.860700 0.359226
11 55.4489100 0.274165
12 24.9837200 0.064862
13 11.8805600 -0.001164
14 5.66031100 0.001980
15 2.49570300 -0.000918
16 1.17786600 0.000404
17 .520044000 -0.000165
18 .115965000 0.000068
19 .058938000 -0.000055
S 19
1 3321857.00 -0.000003
2 497435.600 -0.000020
3 113202.700 -0.000108
4 32063.3300 -0.000454
5 10459.6200 -0.001650
6 3775.50600 -0.005340
7 1472.04000 -0.015593
8 609.933100 -0.040724
9 265.263400 -0.092084
10 119.860700 -0.166364
11 55.4489100 -0.185806
12 24.9837200 0.045858
13 11.8805600 0.508061
14 5.66031100 0.506938
15 2.49570300 0.094281
16 1.17786600 -0.002662
17 .520044000 0.002362
18 .115965000 -0.000585
19 .058938000 0.000473
S 19
1 3321857.00 0.000001
2 497435.600 0.000007
3 113202.700 0.000040
4 32063.3300 0.000165
5 10459.6200 0.000602
6 3775.50600 0.001949
7 1472.04000 0.005703
8 609.933100 0.015003
9 265.263400 0.034334
10 119.860700 0.064009
11 55.4489100 0.074997
12 24.9837200 -0.019602
13 11.8805600 -0.287022
14 5.66031100 -0.454094
15 2.49570300 0.091030
16 1.17786600 0.711150
17 .520044000 0.431033
18 .115965000 0.026082
19 .058938000 -0.011401
S 19
1 3321857.00 -0.000019
2 497435.600 0.000145
3 113202.700 -0.000096
4 32063.3300 -0.000040
5 10459.6200 -0.000270
6 3775.50600 -0.000859
7 1472.04000 -0.002367
8 609.933100 -0.006806
9 265.263400 -0.013876
10 119.860700 -0.030553
11 55.4489100 -0.026069
12 24.9837200 -0.009233
13 11.8805600 0.177938
14 5.66031100 0.154315
15 2.49570300 0.092126
16 1.17786600 -1.011507
17 .520044000 0.228155
18 .115965000 2.120438
19 .058938000 -1.264396
S 19
1 3321857.00 -0.000044
2 497435.600 0.000235
3 113202.700 -0.000776
4 32063.3300 0.003123
5 10459.6200 -0.002777
6 3775.50600 -0.000245
7 1472.04000 -0.004422
8 609.933100 -0.010853
9 265.263400 -0.022211
10 119.860700 -0.051309
11 55.4489100 -0.038396
12 24.9837200 -0.027469
13 11.8805600 0.334854
14 5.66031100 0.249386
15 2.49570300 0.063812
16 1.17786600 -2.416725
17 .520044000 2.659151
18 .115965000 -0.107649
19 .058938000 -2.163285
S 18
1 497435.600 -0.000002
2 113202.700 -0.000009
3 32063.3300 -0.000039
4 10459.6200 -0.000142
5 3775.50600 -0.000462
6 1472.04000 -0.001350
7 609.933100 -0.003555
8 265.263400 -0.008145
9 119.860700 -0.015236
10 55.4489100 -0.017949
11 24.9837200 0.004660
12 11.8805600 0.072226
13 5.66031100 0.121623
14 2.49570300 -0.033728
15 1.17786600 -0.247311
16 .520044000 -0.282919
17 .115965000 0.330853
18 .058938000 0.587142
S 1
1 .026946000 1.0
P 14
1 5777.37700 0.000184
2 1368.67400 0.001611
3 444.123300 0.008933
4 169.099100 0.036408
5 71.1019100 0.112560
6 31.9031100 0.252388
7 14.8510900 0.380489
8 7.08522700 0.310478
9 3.32442200 0.088080
10 1.54116400 0.003198
11 .690520000 0.001368
12 .285424000 -0.000388
13 .114200000 0.000215
14 .045700000 -0.000103
P 14
1 5777.37700 -0.000063
2 1368.67400 -0.000550
3 444.123300 -0.003075
4 169.099100 -0.012680
5 71.1019100 -0.040439
6 31.9031100 -0.094168
7 14.8510900 -0.151426
8 7.08522700 -0.112580
9 3.32442200 0.167861
10 1.54116400 0.469508
11 .690520000 0.420124
12 .285424000 0.109000
13 .114200000 -0.001283
14 .045700000 0.002966
P 14
1 5777.37700 0.000019
2 1368.67400 0.000166
3 444.123300 0.000915
4 169.099100 0.003824
5 71.1019100 0.012062
6 31.9031100 0.028626
7 14.8510900 0.045374
8 7.08522700 0.035737
9 3.32442200 -0.063229
10 1.54116400 -0.162130
11 .690520000 -0.210522
12 .285424000 0.130662
13 .114200000 0.730442
14 .045700000 0.278735
P 14
1 5777.37700 -0.000502
2 1368.67400 0.000528
3 444.123300 0.001863
4 169.099100 0.007481
5 71.1019100 0.025427
6 31.9031100 0.054706
7 14.8510900 0.103595
8 7.08522700 0.062177
9 3.32442200 -0.116636
10 1.54116400 -0.546479
11 .690520000 -0.149439
12 .285424000 1.380319
13 .114200000 -0.351593
14 .045700000 -0.648620
P 14
1 5777.37700 -0.001877
2 1368.67400 0.008515
3 444.123300 -0.028833
4 169.099100 0.032691
5 71.1019100 0.017118
6 31.9031100 0.085058
7 14.8510900 0.117609
8 7.08522700 0.147762
9 3.32442200 -0.285006
10 1.54116400 -1.188384
11 .690520000 1.823099
12 .285424000 -0.214340
13 .114200000 -1.435702
14 .045700000 1.368295
P 1
1 .018300000 1.0
D 10
1 155.852700 0.000855
2 46.4977100 0.007166
3 17.6299900 0.031624
4 7.35467200 0.095844
5 3.27405100 0.206164
6 1.48248200 0.304201
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D 10
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D 10
1 155.852700 0.001470
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4 7.35467200 0.170948
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D 10
1 155.852700 -0.010581
2 46.4977100 0.019183
3 17.6299900 0.077500
4 7.35467200 0.216710
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D 10
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F 6
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F 6
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F 6
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G 4
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G 4
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$END

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@ -1,491 +0,0 @@
ALUMINUM
S 13
1 205500.0000000 6.7883600E-05
2 30780.0000000 5.2714900E-04
3 7006.0000000 2.7620300E-03
4 1985.0000000 1.1472800E-02
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12 1.0570000 2.6125300E-03
13 0.1455000 7.2206800E-04
S 13
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2 30780.0000000 -1.3719500E-04
3 7006.0000000 -7.1891000E-04
4 1985.0000000 -3.0114600E-03
5 649.1000000 -1.0601400E-02
6 235.0000000 -3.2134500E-02
7 91.6200000 -8.0315600E-02
8 37.6700000 -1.5679400E-01
9 15.9100000 -1.6837600E-01
10 5.8500000 1.2687900E-01
11 2.5420000 5.6149400E-01
12 1.0570000 4.3661300E-01
13 0.1455000 -1.1456300E-02
S 13
1 205500.0000000 4.0731500E-06
2 30780.0000000 3.1656600E-05
3 7006.0000000 1.6611600E-04
4 1985.0000000 6.9499200E-04
5 649.1000000 2.4551100E-03
6 235.0000000 7.4459800E-03
7 91.6200000 1.8825300E-02
8 37.6700000 3.7277200E-02
9 15.9100000 4.1949600E-02
10 5.8500000 -3.5437500E-02
11 2.5420000 -1.7513200E-01
12 1.0570000 -2.7620300E-01
13 0.1455000 6.5280900E-01
S 1
1 0.2931000 1.0000000
S 1
1 0.0565000 1.0000000
S 1
1 0.0221000 1.0000000
S 1
1 7.4880000 1.0000000
S 1
1 1.2720000 1.0000000
P 7
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2 105.1000000 1.3068700E-02
3 33.4700000 6.1234100E-02
4 12.3300000 1.8787000E-01
5 4.8690000 3.6045200E-01
6 1.9610000 4.0845400E-01
7 0.1888000 9.7651400E-03
P 7
1 444.4000000 -2.8634100E-04
2 105.1000000 -2.4230800E-03
3 33.4700000 -1.0865800E-02
4 12.3300000 -3.6430700E-02
5 4.8690000 -6.4107400E-02
6 1.9610000 -9.7223900E-02
7 0.1888000 5.0344800E-01
P 1
1 0.7834000 1.0000000
P 1
1 0.0555700 1.0000000
P 1
1 0.0146000 1.0000000
P 1
1 2.2020000 1.0000000
P 1
1 5.5480000 1.0000000
D 1
1 1.7950000 1.0000000
D 1
1 0.3330000 1.0000000
D 1
1 0.1110000 1.0000000
D 1
1 0.0357000 1.0000000
D 1
1 4.9920000 1.0000000
D 1
1 13.8830000 1.0000000
F 1
1 0.2440000 1.0000000
F 1
1 0.0858000 1.0000000
F 1
1 5.6860000 1.0000000
SILICON
S 13
1 254900.0000000 6.2510100E-05
2 38190.0000000 4.8555300E-04
3 8690.0000000 2.5451600E-03
4 2462.0000000 1.0586600E-02
5 804.8000000 3.6878700E-02
6 291.3000000 1.0747900E-01
7 113.6000000 2.4793600E-01
8 46.7500000 3.9092700E-01
9 19.8200000 3.0202600E-01
10 7.7080000 5.5923600E-02
11 3.3400000 -4.0240600E-03
12 1.4020000 2.5803000E-03
13 0.2070000 6.0793000E-04
S 13
1 254900.0000000 -1.6637000E-05
2 38190.0000000 -1.2931000E-04
3 8690.0000000 -6.7882800E-04
4 2462.0000000 -2.8411700E-03
5 804.8000000 -1.0055100E-02
6 291.3000000 -3.0577400E-02
7 113.6000000 -7.7725600E-02
8 46.7500000 -1.5423600E-01
9 19.8200000 -1.8036800E-01
10 7.7080000 7.9821800E-02
11 3.3400000 5.4744100E-01
12 1.4020000 4.8011900E-01
13 0.2070000 -1.0699600E-02
S 13
1 254900.0000000 4.2625700E-06
2 38190.0000000 3.3106200E-05
3 8690.0000000 1.7401500E-04
4 2462.0000000 7.2757400E-04
5 804.8000000 2.5833300E-03
6 291.3000000 7.8635400E-03
7 113.6000000 2.0215500E-02
8 46.7500000 4.0732000E-02
9 19.8200000 4.9935800E-02
10 7.7080000 -2.4939600E-02
11 3.3400000 -1.9035000E-01
12 1.4020000 -3.1835000E-01
13 0.2070000 6.8118000E-01
S 1
1 0.4387000 1.0000000
S 1
1 0.0794400 1.0000000
S 1
1 0.0330000 1.0000000
S 1
1 9.1640000 1.0000000
S 1
1 1.6210000 1.0000000
P 7
1 481.5000000 1.9204500E-03
2 113.9000000 1.5355200E-02
3 36.2300000 7.1399100E-02
4 13.3400000 2.1305200E-01
5 5.2520000 3.9035400E-01
6 2.1200000 3.9372100E-01
7 0.2528000 3.9563000E-03
P 7
1 481.5000000 -4.0522000E-04
2 113.9000000 -3.3589600E-03
3 36.2300000 -1.5286000E-02
4 13.3400000 -4.8921800E-02
5 5.2520000 -8.5500800E-02
6 2.1200000 -1.1213700E-01
7 0.2528000 5.5191900E-01
P 1
1 0.8561000 1.0000000
P 1
1 0.0788900 1.0000000
P 1
1 0.0237000 1.0000000
P 1
1 6.4580000 1.0000000
P 1
1 2.5170000 1.0000000
D 1
1 2.2510000 1.0000000
D 1
1 0.4760000 1.0000000
D 1
1 0.1600000 1.0000000
D 1
1 0.0551000 1.0000000
D 1
1 16.9990000 1.0000000
D 1
1 6.1860000 1.0000000
F 1
1 0.3360000 1.0000000
F 1
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PHOSPHORUS
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1 312400.0000000 5.7696000E-05
2 46800.0000000 4.4829600E-04
3 10650.0000000 2.3493900E-03
4 3018.0000000 9.7826500E-03
5 986.8000000 3.4146700E-02
6 357.4000000 1.0020400E-01
7 139.6000000 2.3437200E-01
8 57.6300000 3.8243400E-01
9 24.6000000 3.1808800E-01
10 10.1200000 7.0778800E-02
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12 1.8050000 2.1618000E-03
13 0.2782000 4.3229700E-04
S 13
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2 46800.0000000 -1.2172400E-04
3 10650.0000000 -6.3967200E-04
4 3018.0000000 -2.6742600E-03
5 986.8000000 -9.4983100E-03
6 357.4000000 -2.8934900E-02
7 139.6000000 -7.4512100E-02
8 57.6300000 -1.4993800E-01
9 24.6000000 -1.8946700E-01
10 10.1200000 3.6327000E-02
11 4.2830000 5.2881600E-01
12 1.8050000 5.1911500E-01
13 0.2782000 -9.2569500E-03
S 13
1 312400.0000000 4.3063100E-06
2 46800.0000000 3.3419400E-05
3 10650.0000000 1.7588500E-04
4 3018.0000000 7.3434000E-04
5 986.8000000 2.6177500E-03
6 357.4000000 7.9785200E-03
7 139.6000000 2.0794000E-02
8 57.6300000 4.2444600E-02
9 24.6000000 5.6343600E-02
10 10.1200000 -1.2735800E-02
11 4.2830000 -1.9649500E-01
12 1.8050000 -3.5355500E-01
13 0.2782000 7.0091200E-01
S 1
1 0.6158000 1.0000000
S 1
1 0.1055000 1.0000000
S 1
1 0.0409000 1.0000000
S 1
1 10.9780000 1.0000000
S 1
1 2.0060000 1.0000000
P 7
1 504.9000000 2.3372800E-03
2 119.4000000 1.8541000E-02
3 37.9600000 8.4969300E-02
4 13.9500000 2.4461500E-01
5 5.4570000 4.2276600E-01
6 2.1770000 3.6843900E-01
7 0.2877000 -3.7900500E-03
P 7
1 504.9000000 -5.5523600E-04
2 119.4000000 -4.4591300E-03
3 37.9600000 -2.0635000E-02
4 13.9500000 -6.1769400E-02
5 5.4570000 -1.0892400E-01
6 2.1770000 -1.0559900E-01
7 0.2877000 5.7698100E-01
P 1
1 0.8010000 1.0000000
P 1
1 0.0971400 1.0000000
P 1
1 0.0307000 1.0000000
P 1
1 7.0840000 1.0000000
P 1
1 2.7010000 1.0000000
D 1
1 2.7500000 1.0000000
D 1
1 0.6480000 1.0000000
D 1
1 0.2180000 1.0000000
D 1
1 0.0775000 1.0000000
D 1
1 20.4790000 1.0000000
D 1
1 7.5040000 1.0000000
F 1
1 0.4520000 1.0000000
F 1
1 0.1650000 1.0000000
F 1
1 8.4620000 1.0000000
SULFUR
S 13
1 374100.0000000 5.4214000E-05
2 56050.0000000 4.2085500E-04
3 12760.0000000 2.2069800E-03
4 3615.0000000 9.1925800E-03
5 1183.0000000 3.2112300E-02
6 428.8000000 9.4668300E-02
7 167.8000000 2.2363000E-01
8 69.4700000 3.7439300E-01
9 29.8400000 3.2910800E-01
10 12.7200000 8.4703800E-02
11 5.2440000 4.4085100E-04
12 2.2190000 1.6482700E-03
13 0.3490000 3.0130600E-04
S 13
1 374100.0000000 -1.4983700E-05
2 56050.0000000 -1.1619800E-04
3 12760.0000000 -6.1158300E-04
4 3615.0000000 -2.5537000E-03
5 1183.0000000 -9.0870800E-03
6 428.8000000 -2.7704500E-02
7 167.8000000 -7.2002000E-02
8 69.4700000 -1.4643900E-01
9 29.8400000 -1.9515000E-01
10 12.7200000 8.1919300E-03
11 5.2440000 5.1660100E-01
12 2.2190000 5.4217800E-01
13 0.3490000 -9.1807200E-03
S 13
1 374100.0000000 4.3506600E-06
2 56050.0000000 3.3714000E-05
3 12760.0000000 1.7767400E-04
4 3615.0000000 7.4111600E-04
5 1183.0000000 2.6459100E-03
6 428.8000000 8.0748700E-03
7 167.8000000 2.1227600E-02
8 69.4700000 4.3832300E-02
9 29.8400000 6.1271600E-02
10 12.7200000 -3.6151000E-03
11 5.2440000 -2.0451000E-01
12 2.2190000 -3.8187100E-01
13 0.3490000 7.1414700E-01
S 1
1 0.7767000 1.0000000
S 1
1 0.1322000 1.0000000
S 1
1 0.0497000 1.0000000
S 1
1 12.9280000 1.0000000
S 1
1 2.4130000 1.0000000
P 7
1 574.4000000 2.4226400E-03
2 135.8000000 1.9279600E-02
3 43.1900000 8.8540100E-02
4 15.8700000 2.5465400E-01
5 6.2080000 4.3398400E-01
6 2.4830000 3.5495300E-01
7 0.3229000 -5.0297700E-03
P 7
1 574.4000000 -6.2010200E-04
2 135.8000000 -4.9388200E-03
3 43.1900000 -2.3264700E-02
4 15.8700000 -6.8519500E-02
5 6.2080000 -1.2389600E-01
6 2.4830000 -9.6949900E-02
7 0.3229000 5.6939400E-01
P 1
1 0.8688000 1.0000000
P 1
1 0.1098000 1.0000000
P 1
1 0.0351000 1.0000000
P 1
1 8.1140000 1.0000000
P 1
1 3.1060000 1.0000000
D 1
1 3.2390000 1.0000000
D 1
1 0.8120000 1.0000000
D 1
1 0.2730000 1.0000000
D 1
1 0.1010000 1.0000000
D 1
1 24.0050000 1.0000000
D 1
1 8.8180000 1.0000000
F 1
1 0.5570000 1.0000000
F 1
1 0.2180000 1.0000000
F 1
1 10.0520000 1.0000000
CHLORINE
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1 456100.0000000 4.9297000E-05
2 68330.0000000 3.8302900E-04
3 15550.0000000 2.0085400E-03
4 4405.0000000 8.3855800E-03
5 1439.0000000 2.9470300E-02
6 520.4000000 8.7832500E-02
7 203.1000000 2.1147300E-01
8 83.9600000 3.6536400E-01
9 36.2000000 3.4088400E-01
10 15.8300000 1.0213300E-01
11 6.3340000 3.1167500E-03
12 2.6940000 1.0575100E-03
13 0.4313000 1.5613600E-04
S 13
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2 68330.0000000 -1.0727900E-04
3 15550.0000000 -5.6508300E-04
4 4405.0000000 -2.3613500E-03
5 1439.0000000 -8.4588600E-03
6 520.4000000 -2.5963800E-02
7 203.1000000 -6.8636200E-02
8 83.9600000 -1.4187400E-01
9 36.2000000 -1.9931900E-01
10 15.8300000 -1.9566200E-02
11 6.3340000 4.9974100E-01
12 2.6940000 5.6373600E-01
13 0.4313000 -8.3509100E-03
S 13
1 456100.0000000 4.1854600E-06
2 68330.0000000 3.2439500E-05
3 15550.0000000 1.7110500E-04
4 4405.0000000 7.1417600E-04
5 1439.0000000 2.5670500E-03
6 520.4000000 7.8855200E-03
7 203.1000000 2.1086700E-02
8 83.9600000 4.4226400E-02
9 36.2000000 6.5167000E-02
10 15.8300000 6.0301200E-03
11 6.3340000 -2.0649500E-01
12 2.6940000 -4.0587100E-01
13 0.4313000 7.2566100E-01
S 1
1 0.9768000 1.0000000
S 1
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S 1
1 0.0591000 1.0000000
S 1
1 15.0640000 1.0000000
S 1
1 2.8740000 1.0000000
P 7
1 663.3000000 2.4044800E-03
2 156.8000000 1.9214800E-02
3 49.9800000 8.8509700E-02
4 18.4200000 2.5602000E-01
5 7.2400000 4.3692700E-01
6 2.9220000 3.5033400E-01
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P 7
1 663.3000000 -6.5214500E-04
2 156.8000000 -5.1944500E-03
3 49.9800000 -2.4693800E-02
4 18.4200000 -7.2816700E-02
5 7.2400000 -1.3403000E-01
6 2.9220000 -9.4774200E-02
7 0.3818000 5.6466700E-01
P 1
1 1.0220000 1.0000000
P 1
1 0.1301000 1.0000000
P 1
1 0.0419000 1.0000000
P 1
1 9.4800000 1.0000000
P 1
1 3.6680000 1.0000000
D 1
1 3.8460000 1.0000000
D 1
1 1.0110000 1.0000000
D 1
1 0.3390000 1.0000000
D 1
1 0.1300000 1.0000000
D 1
1 28.0950000 1.0000000
D 1
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F 1
1 0.7060000 1.0000000
F 1
1 0.3120000 1.0000000
F 1
1 11.7790000 1.0000000

974
basis/aug-cc-pcvdz
View File

@ -1,974 +0,0 @@
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: aug-cc-pCVDZ
! Description: DZP Double Zeta + Polarization + Tight Core + Diffuse
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
LITHIUM
S 9
1 1469.0000000 0.0007660
2 220.5000000 0.0058920
3 50.2600000 0.0296710
4 14.2400000 0.1091800
5 4.5810000 0.2827890
6 1.5800000 0.4531230
7 0.5640000 0.2747740
8 0.0734500 0.0097510
9 0.0280500 -0.0031800
S 9
1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230
3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
7 0.5640000 -0.1363800
8 0.0734500 0.5751020
9 0.0280500 0.5176610
S 1
1 0.9060000 1.0000000
S 1
1 0.0280500 1.0000000
S 1
1 0.0086400 1.0000000
P 4
1 1.5340000 0.0227840
2 0.2749000 0.1391070
3 0.0736200 0.5003750
4 0.0240300 0.5084740
P 1
1 3.2420000 1.0000000
P 1
1 0.0240300 1.0000000
P 1
1 0.0057900 1.0000000
D 1
1 0.1239000 1.0000000
D 1
1 0.0725000 1.0000000
BERYLLIUM
S 9
1 2940.0000000 0.0006800
2 441.2000000 0.0052360
3 100.5000000 0.0266060
4 28.4300000 0.0999930
5 9.1690000 0.2697020
6 3.1960000 0.4514690
7 1.1590000 0.2950740
8 0.1811000 0.0125870
9 0.0589000 -0.0037560
S 9
1 2940.0000000 -0.0001230
2 441.2000000 -0.0009660
3 100.5000000 -0.0048310
4 28.4300000 -0.0193140
5 9.1690000 -0.0532800
6 3.1960000 -0.1207230
7 1.1590000 -0.1334350
8 0.1811000 0.5307670
9 0.0589000 0.5801170
S 1
1 1.8600000 1.0000000
S 1
1 0.0589000 1.0000000
S 1
1 0.0187700 1.0000000
P 4
1 3.6190000 0.0291110
2 0.7110000 0.1693650
3 0.1951000 0.5134580
4 0.0601800 0.4793380
P 1
1 6.1630000 1.0000000
P 1
1 0.0601800 1.0000000
P 1
1 0.0085000 1.0000000
D 1
1 0.2380000 1.0000000
D 1
1 0.0740000 1.0000000
BORON
S 9
1 4570.0000000 0.0006960
2 685.9000000 0.0053530
3 156.5000000 0.0271340
4 44.4700000 0.1013800
5 14.4800000 0.2720550
6 5.1310000 0.4484030
7 1.8980000 0.2901230
8 0.3329000 0.0143220
9 0.1043000 -0.0034860
S 9
1 4570.0000000 -0.0001390
2 685.9000000 -0.0010970
3 156.5000000 -0.0054440
4 44.4700000 -0.0219160
5 14.4800000 -0.0597510
6 5.1310000 -0.1387320
7 1.8980000 -0.1314820
8 0.3329000 0.5395260
9 0.1043000 0.5807740
S 1
1 3.0660000 1.0000000
S 1
1 0.1043000 1.0000000
S 1
1 0.0310500 1.0000000
P 4
1 6.0010000 0.0354810
2 1.2410000 0.1980720
3 0.3364000 0.5052300
4 0.0953800 0.4794990
P 1
1 9.9400000 1.0000000
P 1
1 0.0953800 1.0000000
P 1
1 0.0237800 1.0000000
D 1
1 0.3430000 1.0000000
D 1
1 0.0904000 1.0000000
CARBON
S 9
1 6665.0000000 0.0006920
2 1000.0000000 0.0053290
3 228.0000000 0.0270770
4 64.7100000 0.1017180
5 21.0600000 0.2747400
6 7.4950000 0.4485640
7 2.7970000 0.2850740
8 0.5215000 0.0152040
9 0.1596000 -0.0031910
S 9
1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250
4 64.7100000 -0.0233120
5 21.0600000 -0.0639550
6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
8 0.5215000 0.5445290
9 0.1596000 0.5804960
S 1
1 4.5300000 1.0000000
S 1
1 0.1596000 1.0000000
S 1
1 0.0469000 1.0000000
P 4
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
4 0.1517000 0.4688420
P 1
1 14.5570000 1.0000000
P 1
1 0.1517000 1.0000000
P 1
1 0.0404100 1.0000000
D 1
1 0.5500000 1.0000000
D 1
1 0.1510000 1.0000000
NITROGEN
S 9
1 9046.0000000 0.0007000
2 1357.0000000 0.0053890
3 309.3000000 0.0274060
4 87.7300000 0.1032070
5 28.5600000 0.2787230
6 10.2100000 0.4485400
7 3.8380000 0.2782380
8 0.7466000 0.0154400
9 0.2248000 -0.0028640
S 9
1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920
4 87.7300000 -0.0245440
5 28.5600000 -0.0674590
6 10.2100000 -0.1580780
7 3.8380000 -0.1218310
8 0.7466000 0.5490030
9 0.2248000 0.5788150
S 1
1 6.2330000 1.0000000
S 1
1 0.2248000 1.0000000
S 1
1 0.0612400 1.0000000
P 4
1 13.5500000 0.0399190
2 2.9170000 0.2171690
3 0.7973000 0.5103190
4 0.2185000 0.4622140
P 1
1 19.9770000 1.0000000
P 1
1 0.2185000 1.0000000
P 1
1 0.0561100 1.0000000
D 1
1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000
OXYGEN
S 9
1 11720.0000000 0.0007100
2 1759.0000000 0.0054700
3 400.8000000 0.0278370
4 113.7000000 0.1048000
5 37.0300000 0.2830620
6 13.2700000 0.4487190
7 5.0250000 0.2709520
8 1.0130000 0.0154580
9 0.3023000 -0.0025850
S 9
1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670
4 113.7000000 -0.0257160
5 37.0300000 -0.0709240
6 13.2700000 -0.1654110
7 5.0250000 -0.1169550
8 1.0130000 0.5573680
9 0.3023000 0.5727590
S 1
1 8.2150000 1.0000000
S 1
1 0.3023000 1.0000000
S 1
1 0.0789600 1.0000000
P 4
1 17.7000000 0.0430180
2 3.8540000 0.2289130
3 1.0460000 0.5087280
4 0.2753000 0.4605310
P 1
1 26.0560000 1.0000000
P 1
1 0.2753000 1.0000000
P 1
1 0.0685600 1.0000000
D 1
1 1.1850000 1.0000000
D 1
1 0.3320000 1.0000000
FLUORINE
S 9
1 14710.0000000 0.0007210
2 2207.0000000 0.0055530
3 502.8000000 0.0282670
4 142.6000000 0.1064440
5 46.4700000 0.2868140
6 16.7000000 0.4486410
7 6.3560000 0.2647610
8 1.3160000 0.0153330
9 0.3897000 -0.0023320
S 9
1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950
4 142.6000000 -0.0266910
5 46.4700000 -0.0736900
6 16.7000000 -0.1707760
7 6.3560000 -0.1123270
8 1.3160000 0.5628140
9 0.3897000 0.5687780
S 1
1 10.4260000 1.0000000
S 1
1 0.3897000 1.0000000
S 1
1 0.0986300 1.0000000
P 4
1 22.6700000 0.0448780
2 4.9770000 0.2357180
3 1.3470000 0.5085210
4 0.3471000 0.4581200
P 1
1 32.8300000 1.0000000
P 1
1 0.3471000 1.0000000
P 1
1 0.0850200 1.0000000
D 1
1 1.6400000 1.0000000
D 1
1 0.4640000 1.0000000
NEON
S 9
1 17880.0000000 0.0007380
2 2683.0000000 0.0056770
3 611.5000000 0.0288830
4 173.5000000 0.1085400
5 56.6400000 0.2909070
6 20.4200000 0.4483240
7 7.8100000 0.2580260
8 1.6530000 0.0150630
9 0.4869000 -0.0021000
S 9
1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370
4 173.5000000 -0.0276630
5 56.6400000 -0.0762080
6 20.4200000 -0.1752270
7 7.8100000 -0.1070380
8 1.6530000 0.5670500
9 0.4869000 0.5652160
S 1
1 12.8540000 1.0000000
S 1
1 0.4869000 1.0000000
S 1
1 0.1230000 1.0000000
P 4
1 28.3900000 0.0460870
2 6.2700000 0.2401810
3 1.6950000 0.5087440
4 0.4317000 0.4556600
P 1
1 40.1840000 1.0000000
P 1
1 0.4317000 1.0000000
P 1
1 0.1064000 1.0000000
D 1
1 2.2020000 1.0000000
D 1
1 0.6310000 1.0000000
SODIUM
S 12
1 31700.0000000 0.458878E-03
2 4755.0000000 0.355070E-02
3 1082.0000000 0.182618E-01
4 306.4000000 0.716650E-01
5 99.5300000 0.212346E+00
6 35.4200000 0.416203E+00
7 13.3000000 0.373020E+00
8 4.3920000 0.625054E-01
9 1.6760000 -0.624532E-02
10 0.5889000 0.243374E-02
11 0.0564000 -0.442381E-03
12 0.0230700 0.241924E-03
S 12
1 31700.0000000 -0.112162E-03
2 4755.0000000 -0.868512E-03
3 1082.0000000 -0.451330E-02
4 306.4000000 -0.181436E-01
5 99.5300000 -0.580799E-01
6 35.4200000 -0.137653E+00
7 13.3000000 -0.193908E+00
8 4.3920000 0.858009E-01
9 1.6760000 0.604419E+00
10 0.5889000 0.441719E+00
11 0.0564000 0.130547E-01
12 0.0230700 -0.568085E-02
S 12
1 31700.0000000 0.170160E-04
2 4755.0000000 0.130693E-03
3 1082.0000000 0.687784E-03
4 306.4000000 0.272359E-02
5 99.5300000 0.895529E-02
6 35.4200000 0.207832E-01
7 13.3000000 0.319380E-01
8 4.3920000 -0.191368E-01
9 1.6760000 -0.102595E+00
10 0.5889000 -0.198945E+00
11 0.0564000 0.655952E+00
12 0.0230700 0.431153E+00
S 1
1 0.7040000 1.0000000
S 1
1 0.0230700 1.0000000
S 1
1 0.0072500 1.0000000
P 8
1 138.1000000 0.579641E-02
2 32.2400000 0.415756E-01
3 9.9850000 0.162873E+00
4 3.4840000 0.359401E+00
5 1.2310000 0.449988E+00
6 0.4177000 0.227507E+00
7 0.0651300 0.808247E-02
8 0.0205300 -0.196293E-02
P 8
1 138.1000000 -0.581531E-03
2 32.2400000 -0.407306E-02
3 9.9850000 -0.167937E-01
4 3.4840000 -0.353268E-01
5 1.2310000 -0.521971E-01
6 0.4177000 -0.168359E-01
7 0.0651300 0.434613E+00
8 0.0205300 0.658218E+00
P 1
1 0.7610000 1.0000000
P 1
1 0.0205300 1.0000000
P 1
1 0.0063300 1.0000000
D 1
1 2.9490000 1.0000000
D 1
1 0.0973000 1.0000000
D 1
1 0.0468000 1.0000000
MAGNESIUM
S 12
1 47390.0000000 0.346023E-03
2 7108.0000000 0.268077E-02
3 1618.0000000 0.138367E-01
4 458.4000000 0.551767E-01
5 149.3000000 0.169660E+00
6 53.5900000 0.364703E+00
7 20.7000000 0.406856E+00
8 8.3840000 0.135089E+00
9 2.5420000 0.490884E-02
10 0.8787000 0.286460E-03
11 0.1077000 0.264590E-04
12 0.0399900 -0.112708E-04
S 12
1 47390.0000000 -0.877839E-04
2 7108.0000000 -0.674725E-03
3 1618.0000000 -0.355603E-02
4 458.4000000 -0.142154E-01
5 149.3000000 -0.476748E-01
6 53.5900000 -0.114892E+00
7 20.7000000 -0.200676E+00
8 8.3840000 -0.341224E-01
9 2.5420000 0.570454E+00
10 0.8787000 0.542309E+00
11 0.1077000 0.218128E-01
12 0.0399900 -0.827700E-02
S 12
1 47390.0000000 0.169628E-04
2 7108.0000000 0.129865E-03
3 1618.0000000 0.688831E-03
4 458.4000000 0.273533E-02
5 149.3000000 0.931224E-02
6 53.5900000 0.223265E-01
7 20.7000000 0.411195E-01
8 8.3840000 0.545642E-02
9 2.5420000 -0.134012E+00
10 0.8787000 -0.256176E+00
11 0.1077000 0.605856E+00
12 0.0399900 0.509446E+00
S 1
1 3.4220000 1.0000000
S 1
1 0.0399900 1.0000000
S 1
1 0.0148800 1.0000000
P 8
1 179.9000000 0.538161E-02
2 42.1400000 0.392418E-01
3 13.1300000 0.157445E+00
4 4.6280000 0.358535E+00
5 1.6700000 0.457226E+00
6 0.5857000 0.215918E+00
7 0.1311000 0.664948E-02
8 0.0411200 -0.125304E-03
P 8
1 179.9000000 -0.865948E-03
2 42.1400000 -0.615978E-02
3 13.1300000 -0.261519E-01
4 4.6280000 -0.570647E-01
5 1.6700000 -0.873906E-01
6 0.5857000 -0.122990E-01
7 0.1311000 0.502085E+00
8 0.0411200 0.597245E+00
P 1
1 8.2790000 1.0000000
P 1
1 0.0411200 1.0000000
P 1
1 0.0093500 1.0000000
D 1
1 3.7040000 1.0000000
D 1
1 0.1870000 1.0000000
D 1
1 0.0595000 1.0000000
ALUMINUM
S 12
1 64150.0000000 0.290250E-03
2 9617.0000000 0.225064E-02
3 2189.0000000 0.116459E-01
4 620.5000000 0.467377E-01
5 202.7000000 0.146299E+00
6 73.1500000 0.330283E+00
7 28.5500000 0.415861E+00
8 11.7700000 0.189253E+00
9 3.3000000 0.115889E-01
10 1.1730000 -0.128385E-02
11 0.1752000 0.425883E-03
12 0.0647300 -0.199280E-03
S 12
1 64150.0000000 -0.758048E-04
2 9617.0000000 -0.581791E-03
3 2189.0000000 -0.308113E-02
4 620.5000000 -0.123112E-01
5 202.7000000 -0.419781E-01
6 73.1500000 -0.103371E+00
7 28.5500000 -0.196308E+00
8 11.7700000 -0.830002E-01
9 3.3000000 0.541040E+00
10 1.1730000 0.578796E+00
11 0.1752000 0.288147E-01
12 0.0647300 -0.953795E-02
S 12
1 64150.0000000 0.175078E-04
2 9617.0000000 0.134208E-03
3 2189.0000000 0.712442E-03
4 620.5000000 0.284330E-02
5 202.7000000 0.976842E-02
6 73.1500000 0.241850E-01
7 28.5500000 0.474993E-01
8 11.7700000 0.203621E-01
9 3.3000000 -0.158788E+00
10 1.1730000 -0.311694E+00
11 0.1752000 0.620147E+00
12 0.0647300 0.520943E+00
S 1
1 4.0300000 1.0000000
S 1
1 0.0647300 1.0000000
S 1
1 0.0231000 1.0000000
P 8
1 258.8000000 0.406847E-02
2 60.8900000 0.306815E-01
3 19.1400000 0.129149E+00
4 6.8810000 0.320831E+00
5 2.5740000 0.453815E+00
6 0.9572000 0.275066E+00
7 0.2099000 0.190807E-01
8 0.0598600 -0.312848E-02
P 8
1 258.8000000 -0.748053E-03
2 60.8900000 -0.545796E-02
3 19.1400000 -0.245371E-01
4 6.8810000 -0.582138E-01
5 2.5740000 -0.983756E-01
6 0.9572000 -0.260064E-01
7 0.2099000 0.464020E+00
8 0.0598600 0.648870E+00
P 1
1 1.5290000 1.0000000
P 1
1 0.0598600 1.0000000
P 1
1 0.0153000 1.0000000
D 1
1 4.7250000 1.0000000
D 1
1 0.1890000 1.0000000
D 1
1 0.0535000 1.0000000
SILICON
S 12
1 78860.0000000 0.270443E-03
2 11820.0000000 0.209717E-02
3 2692.0000000 0.108506E-01
4 763.4000000 0.436754E-01
5 249.6000000 0.137653E+00
6 90.2800000 0.316644E+00
7 35.2900000 0.418581E+00
8 14.5100000 0.210212E+00
9 4.0530000 0.144952E-01
10 1.4820000 -0.203590E-02
11 0.2517000 0.624186E-03
12 0.0924300 -0.282872E-03
S 12
1 78860.0000000 -0.723177E-04
2 11820.0000000 -0.555116E-03
3 2692.0000000 -0.293805E-02
4 763.4000000 -0.117687E-01
5 249.6000000 -0.402907E-01
6 90.2800000 -0.100609E+00
7 35.2900000 -0.196528E+00
8 14.5100000 -0.102382E+00
9 4.0530000 0.527190E+00
10 1.4820000 0.593251E+00
11 0.2517000 0.332652E-01
12 0.0924300 -0.973662E-02
S 12
1 78860.0000000 0.185113E-04
2 11820.0000000 0.142236E-03
3 2692.0000000 0.752185E-03
4 763.4000000 0.302279E-02
5 249.6000000 0.103677E-01
6 90.2800000 0.262563E-01
7 35.2900000 0.523989E-01
8 14.5100000 0.290959E-01
9 4.0530000 -0.178003E+00
10 1.4820000 -0.346874E+00
11 0.2517000 0.623020E+00
12 0.0924300 0.537712E+00
S 1
1 4.9590000 1.0000000
S 1
1 0.0924300 1.0000000
S 1
1 0.0332000 1.0000000
P 8
1 315.9000000 0.392656E-02
2 74.4200000 0.298811E-01
3 23.4800000 0.127212E+00
4 8.4880000 0.320943E+00
5 3.2170000 0.455429E+00
6 1.2290000 0.268563E+00
7 0.2964000 0.188336E-01
8 0.0876800 -0.262431E-02
P 8
1 315.9000000 -0.858302E-03
2 74.4200000 -0.630328E-02
3 23.4800000 -0.288255E-01
4 8.4880000 -0.694560E-01
5 3.2170000 -0.119493E+00
6 1.2290000 -0.199581E-01
7 0.2964000 0.510268E+00
8 0.0876800 0.600382E+00
P 1
1 1.9980000 1.0000000
P 1
1 0.0876800 1.0000000
P 1
1 0.0250000 1.0000000
D 1
1 5.8060000 1.0000000
D 1
1 0.2750000 1.0000000
D 1
1 0.0823000 1.0000000
PHOSPHORUS
S 12
1 94840.0000000 0.255509E-03
2 14220.0000000 0.198193E-02
3 3236.0000000 0.102760E-01
4 917.1000000 0.414823E-01
5 299.5000000 0.131984E+00
6 108.1000000 0.308662E+00
7 42.1800000 0.420647E+00
8 17.2800000 0.222878E+00
9 4.8580000 0.164035E-01
10 1.8180000 -0.254255E-02
11 0.3372000 0.748050E-03
12 0.1232000 -0.330963E-03
S 12
1 94840.0000000 -0.696939E-04
2 14220.0000000 -0.535266E-03
3 3236.0000000 -0.283709E-02
4 917.1000000 -0.113983E-01
5 299.5000000 -0.392929E-01
6 108.1000000 -0.996364E-01
7 42.1800000 -0.197983E+00
8 17.2800000 -0.114860E+00
9 4.8580000 0.518595E+00
10 1.8180000 0.601847E+00
11 0.3372000 0.368612E-01
12 0.1232000 -0.970759E-02
S 12
1 94840.0000000 0.191199E-04
2 14220.0000000 0.147223E-03
3 3236.0000000 0.777912E-03
4 917.1000000 0.314546E-02
5 299.5000000 0.108200E-01
6 108.1000000 0.279957E-01
7 42.1800000 0.563978E-01
8 17.2800000 0.358190E-01
9 4.8580000 -0.193387E+00
10 1.8180000 -0.372097E+00
11 0.3372000 0.624246E+00
12 0.1232000 0.551721E+00
S 1
1 5.9770000 1.0000000
S 1
1 0.1232000 1.0000000
S 1
1 0.0417000 1.0000000
P 8
1 370.5000000 0.395005E-02
2 87.3300000 0.302492E-01
3 27.5900000 0.129554E+00
4 10.0000000 0.327594E+00
5 3.8250000 0.456992E+00
6 1.4940000 0.253086E+00
7 0.3921000 0.168798E-01
8 0.1186000 -0.207093E-02
P 8
1 370.5000000 -0.959832E-03
2 87.3300000 -0.711177E-02
3 27.5900000 -0.327122E-01
4 10.0000000 -0.795784E-01
5 3.8250000 -0.135016E+00
6 1.4940000 -0.910585E-02
7 0.3921000 0.537802E+00
8 0.1186000 0.569066E+00
P 1
1 2.5240000 1.0000000
P 1
1 0.1186000 1.0000000
P 1
1 0.0343000 1.0000000
D 1
1 7.0200000 1.0000000
D 1
1 0.3730000 1.0000000
D 1
1 0.1130000 1.0000000
SULFUR
S 12
1 110800.0000000 0.247635E-03
2 16610.0000000 0.192026E-02
3 3781.0000000 0.996192E-02
4 1071.0000000 0.402975E-01
5 349.8000000 0.128604E+00
6 126.3000000 0.303480E+00
7 49.2600000 0.421432E+00
8 20.1600000 0.230781E+00
9 5.7200000 0.178971E-01
10 2.1820000 -0.297516E-02
11 0.4327000 0.849522E-03
12 0.1570000 -0.367936E-03
S 12
1 110800.0000000 -0.687039E-04
2 16610.0000000 -0.527681E-03
3 3781.0000000 -0.279671E-02
4 1071.0000000 -0.112651E-01
5 349.8000000 -0.388834E-01
6 126.3000000 -0.995025E-01
7 49.2600000 -0.199740E+00
8 20.1600000 -0.123360E+00
9 5.7200000 0.513194E+00
10 2.1820000 0.607120E+00
11 0.4327000 0.396753E-01
12 0.1570000 -0.946864E-02
S 12
1 110800.0000000 0.199077E-04
2 16610.0000000 0.153483E-03
3 3781.0000000 0.809503E-03
4 1071.0000000 0.328974E-02
5 349.8000000 0.112967E-01
6 126.3000000 0.296385E-01
7 49.2600000 0.599851E-01
8 20.1600000 0.413248E-01
9 5.7200000 -0.207474E+00
10 2.1820000 -0.392889E+00
11 0.4327000 0.632840E+00
12 0.1570000 0.556924E+00
S 1
1 7.0830000 1.0000000
S 1
1 0.1570000 1.0000000
S 1
1 0.0507000 1.0000000
P 8
1 399.7000000 0.447541E-02
2 94.1900000 0.341708E-01
3 29.7500000 0.144250E+00
4 10.7700000 0.353928E+00
5 4.1190000 0.459085E+00
6 1.6250000 0.206383E+00
7 0.4726000 0.102141E-01
8 0.1407000 -0.603122E-04
P 8
1 399.7000000 -0.116251E-02
2 94.1900000 -0.865664E-02
3 29.7500000 -0.390886E-01
4 10.7700000 -0.934625E-01
5 4.1190000 -0.147994E+00
6 1.6250000 0.301904E-01
7 0.4726000 0.561573E+00
8 0.1407000 0.534776E+00
P 1
1 3.0890000 1.0000000
P 1
1 0.1407000 1.0000000
P 1
1 0.0399000 1.0000000
D 1
1 8.3630000 1.0000000
D 1
1 0.4790000 1.0000000
D 1
1 0.1520000 1.0000000
CHLORINE
S 12
1 127900.0000000 0.241153E-03
2 19170.0000000 0.187095E-02
3 4363.0000000 0.970827E-02
4 1236.0000000 0.393153E-01
5 403.6000000 0.125932E+00
6 145.7000000 0.299341E+00
7 56.8100000 0.421886E+00
8 23.2300000 0.237201E+00
9 6.6440000 0.191531E-01
10 2.5750000 -0.334792E-02
11 0.5371000 0.929883E-03
12 0.1938000 -0.396379E-03
S 12
1 127900.0000000 -0.678922E-04
2 19170.0000000 -0.521836E-03
3 4363.0000000 -0.276513E-02
4 1236.0000000 -0.111537E-01
5 403.6000000 -0.385919E-01
6 145.7000000 -0.994848E-01
7 56.8100000 -0.201392E+00
8 23.2300000 -0.130313E+00
9 6.6440000 0.509443E+00
10 2.5750000 0.610725E+00
11 0.5371000 0.421549E-01
12 0.1938000 -0.923427E-02
S 12
1 127900.0000000 0.204986E-04
2 19170.0000000 0.158298E-03
3 4363.0000000 0.833639E-03
4 1236.0000000 0.339880E-02
5 403.6000000 0.116738E-01
6 145.7000000 0.309622E-01
7 56.8100000 0.629533E-01
8 23.2300000 0.460257E-01
9 6.6440000 -0.219312E+00
10 2.5750000 -0.408773E+00
11 0.5371000 0.638465E+00
12 0.1938000 0.562362E+00
S 1
1 8.2730000 1.0000000
S 1
1 0.1938000 1.0000000
S 1
1 0.0608000 1.0000000
P 8
1 417.6000000 0.525982E-02
2 98.3300000 0.398332E-01
3 31.0400000 0.164655E+00
4 11.1900000 0.387322E+00
5 4.2490000 0.457072E+00
6 1.6240000 0.151636E+00
7 0.5322000 0.181615E-02
8 0.1620000 0.188296E-02
P 8
1 417.6000000 -0.143570E-02
2 98.3300000 -0.107796E-01
3 31.0400000 -0.470075E-01
4 11.1900000 -0.111030E+00
5 4.2490000 -0.153275E+00
6 1.6240000 0.894609E-01
7 0.5322000 0.579444E+00
8 0.1620000 0.483272E+00
P 1
1 3.6970000 1.0000000
P 1
1 0.1620000 1.0000000
P 1
1 0.0466000 1.0000000
D 1
1 9.8440000 1.0000000
D 1
1 0.6000000 1.0000000
D 1
1 0.1960000 1.0000000
ARGON
S 12
1 145700.0000000 0.236700E-03
2 21840.0000000 0.183523E-02
3 4972.0000000 0.952860E-02
4 1408.0000000 0.386283E-01
5 459.7000000 0.124081E+00
6 165.9000000 0.296471E+00
7 64.6900000 0.422068E+00
8 26.4400000 0.241711E+00
9 7.6280000 0.200509E-01
10 2.9960000 -0.361000E-02
11 0.6504000 0.975607E-03
12 0.2337000 -0.411316E-03
S 12
1 145700.0000000 -0.674910E-04
2 21840.0000000 -0.518522E-03
3 4972.0000000 -0.274825E-02
4 1408.0000000 -0.111007E-01
5 459.7000000 -0.384820E-01
6 165.9000000 -0.997599E-01
7 64.6900000 -0.203088E+00
8 26.4400000 -0.135608E+00
9 7.6280000 0.507195E+00
10 2.9960000 0.612898E+00
11 0.6504000 0.442968E-01
12 0.2337000 -0.899278E-02
S 12
1 145700.0000000 0.210457E-04
2 21840.0000000 0.162565E-03
3 4972.0000000 0.855463E-03
4 1408.0000000 0.349745E-02
5 459.7000000 0.120156E-01
6 165.9000000 0.321368E-01
7 64.6900000 0.655279E-01
8 26.4400000 0.499370E-01
9 7.6280000 -0.229769E+00
10 2.9960000 -0.421006E+00
11 0.6504000 0.642331E+00
12 0.2337000 0.567540E+00
S 1
1 9.5480000 1.0000000
S 1
1 0.2337000 1.0000000
S 1
1 0.0709000 1.0000000
P 8
1 453.7000000 0.570555E-02
2 106.8000000 0.430460E-01
3 33.7300000 0.176591E+00
4 12.1300000 0.406863E+00
5 4.5940000 0.452549E+00
6 1.6780000 0.122801E+00
7 0.5909000 -0.445996E-02
8 0.1852000 0.205225E-02
P 8
1 453.7000000 -0.160655E-02
2 106.8000000 -0.121714E-01
3 33.7300000 -0.520789E-01
4 12.1300000 -0.123737E+00
5 4.5940000 -0.151619E+00
6 1.6780000 0.142425E+00
7 0.5909000 0.584501E+00
8 0.1852000 0.437540E+00
P 1
1 4.3610000 1.0000000
P 1
1 0.1852000 1.0000000
P 1
1 0.0533000 1.0000000
D 1
1 11.4590000 1.0000000
D 1
1 0.7380000 1.0000000
D 1
1 0.2400000 1.0000000
$END

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@ -1,956 +0,0 @@
NEON
S 9
1 0.205835 0.057514
2 0.391384 0.215776
3 0.744196 0.374799
4 1.415048 0.326313
5 2.690638 0.166383
6 5.116103 -0.039149
7 9.727994 -0.085909
8 18.497256 0.006816
9 35.171534 0.000206
S 1
1 0.318678 1.000000
S 1
1 0.830178 1.000000
S 1
1 1.591904 1.000000
S 1
1 2.744999 1.000000
P 9
1 0.121772 0.029943
2 0.238248 0.114200
3 0.466136 0.219618
4 0.912002 0.268864
5 1.784344 0.256932
6 3.491095 0.191378
7 6.830378 0.112176
8 13.363732 0.063317
9 26.146332 0.008057
P 1
1 0.218226 1.000000
P 1
1 0.636921 1.000000
P 1
1 1.888191 1.000000
P 1
1 3.020108 1.000000
D 1
1 0.654924 1.000000
D 1
1 1.931502 1.000000
D 1
1 5.027566 1.000000
D 1
1 6.989700 1.000000
F 1
1 1.314297 1.000000
F 1
1 4.065928 1.000000
F 1
1 5.587487 1.000000
G 1
1 2.070925 1.000000
G 1
1 6.073107 1.000000
H 1
1 3.743118 1.000000
S 1
1 0.0957000 1.0000000
P 1
1 0.0654000 1.0000000
D 1
1 0.2130000 1.0000000
F 1
1 0.4250000 1.0000000
G 1
1 0.8090000 1.0000000
H 1
1 1.6280000 1.0000000
BORON
S 9
1 0.040569 0.032031
2 0.081044 0.243317
3 0.161898 0.434636
4 0.323418 0.329581
5 0.646080 0.111875
6 1.290648 -0.078699
7 2.578276 -0.098781
8 5.150520 0.016164
9 10.288990 -0.000016
S 1
1 0.070664 1.000000
S 1
1 0.170896 1.000000
S 1
1 0.375720 1.000000
S 1
1 0.614105 1.000000
P 9
1 0.029207 0.019909
2 0.058408 0.141775
3 0.116803 0.294463
4 0.233582 0.309028
5 0.467115 0.236378
6 0.934132 0.131317
7 1.868068 0.066454
8 3.735743 0.021248
9 7.470701 0.002837
P 1
1 0.057917 1.000000
P 1
1 0.143772 1.000000
P 1
1 0.436327 1.000000
P 1
1 0.566611 1.000000
D 1
1 0.134838 1.000000
D 1
1 0.380163 1.000000
D 1
1 0.808233 1.000000
D 1
1 1.022256 1.000000
F 1
1 0.272717 1.000000
F 1
1 0.799174 1.000000
F 1
1 1.002171 1.000000
G 1
1 0.486131 1.000000
G 1
1 0.824366 1.000000
H 1
1 0.632779 1.000000
S 1
1 0.0261000 1.0000000
P 1
1 0.0157000 1.0000000
D 1
1 0.0431000 1.0000000
F 1
1 0.0843000 1.0000000
G 1
1 0.2020000 1.0000000
H 1
1 0.3840000 1.0000000
ALUMINUM
S 9
1 0.045518 0.206193
2 0.100308 0.559887
3 0.221051 0.407852
4 0.487132 -0.041098
5 1.073500 -0.238652
6 2.365686 0.038132
7 5.213294 -0.003935
8 11.488606 0.000470
9 25.317597 -0.000014
S 1
1 0.056415 1.000000
S 1
1 0.155063 1.000000
S 1
1 0.332041 1.000000
S 1
1 0.725343 1.000000
P 9
1 0.014848 0.009932
2 0.030967 0.160212
3 0.064586 0.389171
4 0.134700 0.373235
5 0.280932 0.195800
6 0.585913 0.022947
7 1.221985 -0.053293
8 2.548578 0.004846
9 5.315330 -0.000726
P 1
1 0.033949 1.000000
P 1
1 0.083154 1.000000
P 1
1 0.251360 1.000000
P 1
1 0.314422 1.000000
D 1
1 0.088651 1.000000
D 1
1 0.241216 1.000000
D 1
1 0.575129 1.000000
D 1
1 0.989127 1.000000
F 1
1 0.148598 1.000000
F 1
1 0.374850 1.000000
F 1
1 0.781006 1.000000
G 1
1 0.259548 1.000000
G 1
1 0.561381 1.000000
H 1
1 0.328731 1.000000
S 1
1 0.0177000 1.0000000
P 1
1 0.0115000 1.0000000
D 1
1 0.0294000 1.0000000
F 1
1 0.0509000 1.0000000
G 1
1 0.1069000 1.0000000
H 1
1 0.2270000 1.0000000
NITROGEN
S 9
1 0.098869 0.067266
2 0.211443 0.334290
3 0.452197 0.454257
4 0.967080 0.267861
5 2.068221 0.000248
6 4.423150 -0.132606
7 9.459462 0.014437
8 20.230246 0.000359
9 43.264919 -0.000094
S 1
1 0.115320 1.000000
S 1
1 0.286632 1.000000
S 1
1 0.702011 1.000000
S 1
1 1.532221 1.000000
P 9
1 0.073234 0.035758
2 0.145867 0.153945
3 0.290535 0.277656
4 0.578683 0.297676
5 1.152612 0.234403
6 2.295756 0.140321
7 4.572652 0.067219
8 9.107739 0.031594
9 18.140657 0.003301
P 1
1 0.120601 1.000000
P 1
1 0.322697 1.000000
P 1
1 0.978538 1.000000
P 1
1 1.272759 1.000000
D 1
1 0.305579 1.000000
D 1
1 0.891436 1.000000
D 1
1 1.542532 1.000000
D 1
1 2.798122 1.000000
F 1
1 0.587676 1.000000
F 1
1 1.592967 1.000000
F 1
1 2.443045 1.000000
G 1
1 1.038637 1.000000
G 1
1 2.842018 1.000000
H 1
1 2.272542 1.000000
S 1
1 0.0518000 1.0000000
P 1
1 0.0369000 1.0000000
D 1
1 0.0971000 1.0000000
F 1
1 0.1920000 1.0000000
G 1
1 0.4360000 1.0000000
H 1
1 0.7880000 1.0000000
FLUORINE
S 9
1 0.172723 0.070240
2 0.364875 0.311088
3 0.770795 0.444675
4 1.628295 0.287011
5 3.439757 0.018759
6 7.266451 -0.128608
7 15.350300 0.009104
8 32.427348 0.000810
9 68.502433 -0.000133
S 1
1 0.191146 1.000000
S 1
1 0.459697 1.000000
S 1
1 1.250265 1.000000
S 1
1 2.542428 1.000000
P 9
1 0.101001 0.035321
2 0.204414 0.136924
3 0.413707 0.249353
4 0.837289 0.286620
5 1.694565 0.254541
6 3.429580 0.169572
7 6.941026 0.088542
8 14.047737 0.039843
9 28.430799 0.003378
P 1
1 0.170574 1.000000
P 1
1 0.489019 1.000000
P 1
1 1.505085 1.000000
P 1
1 2.018698 1.000000
D 1
1 0.517711 1.000000
D 1
1 1.523306 1.000000
D 1
1 3.901897 1.000000
D 1
1 5.603581 1.000000
F 1
1 0.981494 1.000000
F 1
1 2.950321 1.000000
F 1
1 4.297889 1.000000
G 1
1 1.638933 1.000000
G 1
1 4.619953 1.000000
H 1
1 2.963127 1.000000
S 1
1 0.0806000 1.0000000
P 1
1 0.0550000 1.0000000
D 1
1 0.1720000 1.0000000
F 1
1 0.3310000 1.0000000
G 1
1 0.6630000 1.0000000
H 1
1 1.3260000 1.0000000
CHLORINE
S 9
1 0.119944 0.148917
2 0.257348 0.503616
3 0.552157 0.523995
4 1.184691 0.013612
5 2.541836 -0.328846
6 5.453681 0.056309
7 11.701243 -0.001301
8 25.105812 -0.000294
9 53.866226 0.000076
S 1
1 0.152049 1.000000
S 1
1 0.639110 1.000000
S 1
1 0.801438 1.000000
S 1
1 1.671380 1.000000
P 9
1 0.074374 0.084925
2 0.155084 0.270658
3 0.323378 0.396022
4 0.674303 0.324325
5 1.406043 0.100661
6 2.931855 -0.069802
7 6.113450 -0.000951
8 12.747651 0.001501
9 26.581165 -0.000249
P 1
1 0.103926 1.000000
P 1
1 0.275582 1.000000
P 1
1 0.667436 1.000000
P 1
1 1.171614 1.000000
D 1
1 0.237419 1.000000
D 1
1 0.729517 1.000000
D 1
1 0.924049 1.000000
D 1
1 1.522182 1.000000
F 1
1 0.335123 1.000000
F 1
1 0.789116 1.000000
F 1
1 1.609975 1.000000
G 1
1 0.576133 1.000000
G 1
1 1.402971 1.000000
H 1
1 1.099609 1.000000
S 1
1 0.0479000 1.0000000
P 1
1 0.0348000 1.0000000
D 1
1 0.1003000 1.0000000
F 1
1 0.1640000 1.0000000
G 1
1 0.2770000 1.0000000
H 1
1 0.6070000 1.0000000
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.098302 1.000000
S 1
1 0.232034 1.000000
S 1
1 0.744448 1.000000
S 1
1 1.009914 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.084047 1.000000
P 1
1 0.216618 1.000000
P 1
1 0.576869 1.000000
P 1
1 1.006252 1.000000
D 1
1 0.206619 1.000000
D 1
1 0.606933 1.000000
D 1
1 1.001526 1.000000
D 1
1 1.504882 1.000000
F 1
1 0.400573 1.000000
F 1
1 1.099564 1.000000
F 1
1 1.501091 1.000000
G 1
1 0.797648 1.000000
G 1
1 1.401343 1.000000
H 1
1 1.001703 1.000000
S 1
1 0.0394000 1.0000000
P 1
1 0.0272000 1.0000000
D 1
1 0.0701000 1.0000000
F 1
1 0.1380000 1.0000000
G 1
1 0.3190000 1.0000000
H 1
1 0.5860000 1.0000000
OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 0.160664 1.000000
S 1
1 0.384526 1.000000
S 1
1 0.935157 1.000000
S 1
1 1.937532 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.130580 1.000000
P 1
1 0.372674 1.000000
P 1
1 1.178227 1.000000
P 1
1 1.589967 1.000000
D 1
1 0.401152 1.000000
D 1
1 1.174596 1.000000
D 1
1 2.823972 1.000000
D 1
1 4.292433 1.000000
F 1
1 0.708666 1.000000
F 1
1 2.006788 1.000000
F 1
1 3.223721 1.000000
G 1
1 1.207657 1.000000
G 1
1 3.584495 1.000000
H 1
1 2.615818 1.000000
S 1
1 0.0655000 1.0000000
P 1
1 0.0446000 1.0000000
D 1
1 0.1310000 1.0000000
F 1
1 0.2370000 1.0000000
G 1
1 0.5170000 1.0000000
H 1
1 1.0240000 1.0000000
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.122344 1.000000
S 1
1 0.402892 1.000000
S 1
1 0.715047 1.000000
S 1
1 1.379838 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
P 1
1 0.784765 1.000000
P 1
1 0.173606 1.000000
P 1
1 0.513665 1.000000
D 1
1 2.917388 1.000000
D 1
1 0.466379 1.000000
D 1
1 1.132171 1.000000
F 1
1 1.649608 1.000000
F 1
1 0.793185 1.000000
G 1
1 1.606813 1.000000
S 1
1 0.0207000 1.0000000
P 1
1 0.0744000 1.0000000
D 1
1 0.1560000 1.0000000
F 1
1 0.2740000 1.0000000
G 1
1 0.5430000 1.0000000
PHOSPHORUS
S 9
1 0.074718 0.140225
2 0.160834 0.506746
3 0.346202 0.499893
4 0.745215 0.037301
5 1.604109 -0.284591
6 3.452917 0.024766
7 7.432561 0.001798
8 15.998924 -0.000314
9 34.438408 0.000088
S 1
1 0.082092 1.000000
S 1
1 0.195525 1.000000
S 1
1 0.434767 1.000000
S 1
1 1.027573 1.000000
P 9
1 0.050242 0.072095
2 0.102391 0.278735
3 0.208669 0.411034
4 0.425256 0.304724
5 0.866651 0.091727
6 1.766191 -0.057060
7 3.599410 -0.005103
8 7.335418 0.000328
9 14.949217 -0.000046
P 1
1 0.074159 1.000000
P 1
1 0.189382 1.000000
P 1
1 0.470798 1.000000
P 1
1 0.815677 1.000000
D 1
1 0.167800 1.000000
D 1
1 0.457307 1.000000
D 1
1 1.021650 1.000000
D 1
1 1.598720 1.000000
F 1
1 0.214751 1.000000
F 1
1 0.482380 1.000000
F 1
1 0.984966 1.000000
G 1
1 0.406484 1.000000
G 1
1 0.924507 1.000000
H 1
1 0.831913 1.000000
S 1
1 0.0335000 1.0000000
P 1
1 0.0253000 1.0000000
D 1
1 0.0624000 1.0000000
F 1
1 0.0950000 1.0000000
G 1
1 0.1840000 1.0000000
H 1
1 0.3720000 1.0000000
SILICON
S 9
1 0.059887 0.167492
2 0.130108 0.532550
3 0.282668 0.464290
4 0.614115 -0.002322
5 1.334205 -0.268234
6 2.898645 0.031921
7 6.297493 -0.000106
8 13.681707 -0.000145
9 29.724387 0.000067
S 1
1 0.075500 1.000000
S 1
1 0.196459 1.000000
S 1
1 0.424036 1.000000
S 1
1 0.920486 1.000000
P 9
1 0.036525 0.078761
2 0.076137 0.308331
3 0.158712 0.417773
4 0.330843 0.281676
5 0.689658 0.069876
6 1.437625 -0.056306
7 2.996797 0.000744
8 6.246966 -0.000259
9 13.022097 -0.000022
P 1
1 0.048136 1.000000
P 1
1 0.115813 1.000000
P 1
1 0.238594 1.000000
P 1
1 0.496918 1.000000
D 1
1 0.127945 1.000000
D 1
1 0.353096 1.000000
D 1
1 0.805426 1.000000
D 1
1 1.247695 1.000000
F 1
1 0.172876 1.000000
F 1
1 0.402208 1.000000
F 1
1 0.833081 1.000000
G 1
1 0.299885 1.000000
G 1
1 0.647054 1.000000
H 1
1 0.557542 1.000000
S 1
1 0.0260000 1.0000000
P 1
1 0.0192000 1.0000000
D 1
1 0.0468000 1.0000000
F 1
1 0.0735000 1.0000000
G 1
1 0.1510000 1.0000000
H 1
1 0.3230000 1.0000000
ARGON
S 9
1 0.147347 0.155473
2 0.312164 0.494617
3 0.661339 0.526705
4 1.401090 0.021986
5 2.968301 -0.338533
6 6.288539 0.056023
7 13.322677 -0.000115
8 28.224956 -0.000595
9 59.796402 0.000127
S 1
1 0.189594 1.000000
S 1
1 0.778040 1.000000
S 1
1 0.971266 1.000000
S 1
1 1.979612 1.000000
P 9
1 0.090580 0.079101
2 0.188085 0.260718
3 0.390548 0.395065
4 0.810953 0.334954
5 1.683902 0.107462
6 3.496535 -0.073657
7 7.260371 -0.001407
8 15.075781 0.001710
9 31.304069 -0.000275
P 1
1 0.133916 1.000000
P 1
1 0.356186 1.000000
P 1
1 0.833562 1.000000
P 1
1 1.430927 1.000000
D 1
1 0.268113 1.000000
D 1
1 0.697753 1.000000
D 1
1 1.185366 1.000000
D 1
1 2.118102 1.000000
F 1
1 0.422461 1.000000
F 1
1 0.973776 1.000000
F 1
1 2.020616 1.000000
G 1
1 0.695217 1.000000
G 1
1 1.690111 1.000000
H 1
1 1.258944 1.000000
S 1
1 0.0538000 1.0000000
P 1
1 0.0402000 1.0000000
D 1
1 0.1210000 1.0000000
F 1
1 0.2090000 1.0000000
G 1
1 0.3340000 1.0000000
H 1
1 0.7420000 1.0000000
SULFUR
S 9
1 0.095120 0.140074
2 0.202385 0.490942
3 0.430611 0.515297
4 0.916203 0.050320
5 1.949388 -0.298908
6 4.147674 0.019827
7 8.824926 0.007266
8 18.776623 -0.001602
9 39.950656 0.000271
S 1
1 0.113918 1.000000
S 1
1 0.282790 1.000000
S 1
1 0.626702 1.000000
S 1
1 1.338226 1.000000
P 9
1 0.057087 0.081938
2 0.115901 0.251826
3 0.235305 0.376344
4 0.477723 0.320902
5 0.969889 0.143779
6 1.969099 -0.045543
7 3.997726 -0.017191
8 8.116307 0.002580
9 16.477979 -0.000222
P 1
1 0.079101 1.000000
P 1
1 0.210632 1.000000
P 1
1 0.522537 1.000000
P 1
1 0.924454 1.000000
D 1
1 0.186546 1.000000
D 1
1 0.462328 1.000000
D 1
1 0.955579 1.000000
D 1
1 2.334308 1.000000
F 1
1 0.274343 1.000000
F 1
1 0.661568 1.000000
F 1
1 1.389533 1.000000
G 1
1 0.486698 1.000000
G 1
1 1.166495 1.000000
H 1
1 0.839494 1.000000
S 1
1 0.0420000 1.0000000
P 1
1 0.0294000 1.0000000
D 1
1 0.0794000 1.0000000
F 1
1 0.1188000 1.0000000
G 1
1 0.2200000 1.0000000
H 1
1 0.4720000 1.0000000
HELIUM
S 9
1 0.077786 0.012425
2 0.161528 0.128251
3 0.335425 0.282221
4 0.696535 0.292427
5 1.446408 0.215025
6 3.003576 0.125450
7 6.237154 0.064912
8 12.951926 0.038892
9 26.895662 0.002531
S 1
1 1.324312 1.000000
S 1
1 0.876976 1.000000
S 1
1 0.294075 1.000000
S 1
1 0.116506 1.000000
P 8
1 0.228528 -0.000116
2 0.422019 2.116950
3 0.779333 -2.182954
4 1.439180 1.545850
5 2.657706 -0.879477
6 4.907934 0.469710
7 9.063386 -0.224631
8 16.737180 0.098422
P 1
1 6.741009 1.000000
P 1
1 2.647340 1.000000
P 1
1 0.893850 1.000000
D 1
1 1.842278 1.000000
D 1
1 2.175208 1.000000
D 1
1 4.285515 1.000000
F 1
1 0.749734 1.000000
F 1
1 1.632074 1.000000
G 1
1 0.623669 1.000000
S 1
1 0.0466400 1.0000000
P 1
1 0.1400000 1.0000000
D 1
1 0.2892000 1.0000000
F 1
1 0.5345000 1.0000000
G 1
1 0.7899000 1.0000000

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basis/aug-cc-pv5z_ecp_ncsu
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@ -1,727 +0,0 @@
ALUMINUM
S 16
1 3269000.0000000 0.213962E-05
2 489400.0000000 0.166264E-04
3 111400.0000000 0.875168E-04
4 31560.0000000 0.368990E-03
5 10320.0000000 0.133903E-02
6 3731.0000000 0.435636E-02
7 1456.0000000 0.128955E-01
8 604.1000000 0.348201E-01
9 263.5000000 0.843530E-01
10 119.8000000 0.175907E+00
11 56.3200000 0.292091E+00
12 27.1900000 0.328220E+00
13 13.2600000 0.186927E+00
14 6.0520000 0.310430E-01
15 2.9810000 -0.508922E-03
16 1.4760000 0.148836E-02
S 16
1 3269000.0000000 -0.556026E-06
2 489400.0000000 -0.432303E-05
3 111400.0000000 -0.227413E-04
4 31560.0000000 -0.960116E-04
5 10320.0000000 -0.348376E-03
6 3731.0000000 -0.113836E-02
7 1456.0000000 -0.338744E-02
8 604.1000000 -0.931505E-02
9 263.5000000 -0.233023E-01
10 119.8000000 -0.523486E-01
11 56.3200000 -0.999499E-01
12 27.1900000 -0.150560E+00
13 13.2600000 -0.119121E+00
14 6.0520000 0.108091E+00
15 2.9810000 0.411129E+00
16 1.4760000 0.457214E+00
S 16
1 3269000.0000000 0.128423E-06
2 489400.0000000 0.997514E-06
3 111400.0000000 0.525480E-05
4 31560.0000000 0.221450E-04
5 10320.0000000 0.805464E-04
6 3731.0000000 0.262506E-03
7 1456.0000000 0.784220E-03
8 604.1000000 0.215039E-02
9 263.5000000 0.541974E-02
10 119.8000000 0.121686E-01
11 56.3200000 0.236823E-01
12 27.1900000 0.360937E-01
13 13.2600000 0.303284E-01
14 6.0520000 -0.309034E-01
15 2.9810000 -0.119126E+00
16 1.4760000 -0.211145E+00
S 1
1 0.7334000 1.0000000
S 1
1 0.2447000 1.0000000
S 1
1 0.1088000 1.0000000
S 1
1 0.0467200 1.0000000
S 1
1 0.0177000 1.0000000
P 8
1 1461.0000000 0.208613E-03
2 346.2000000 0.181005E-02
3 112.2000000 0.973433E-02
4 42.5100000 0.378266E-01
5 17.7200000 0.110898E+00
6 7.8520000 0.234295E+00
7 3.5710000 0.345245E+00
8 1.6370000 0.331430E+00
P 8
1 1461.0000000 -0.371947E-04
2 346.2000000 -0.328563E-03
3 112.2000000 -0.174264E-02
4 42.5100000 -0.694828E-02
5 17.7200000 -0.202807E-01
6 7.8520000 -0.448657E-01
7 3.5710000 -0.643278E-01
8 1.6370000 -0.752666E-01
P 1
1 0.7382000 1.0000000
P 1
1 0.2577000 1.0000000
P 1
1 0.0977300 1.0000000
P 1
1 0.0369000 1.0000000
P 1
1 0.0115000 1.0000000
D 1
1 2.6390000 1.0000000
D 1
1 0.5880000 1.0000000
D 1
1 0.3800000 1.0000000
D 1
1 0.1800000 1.0000000
D 1
1 0.0728000 1.0000000
D 1
1 0.0254000 1.0000000
F 1
1 0.1300000 1.0000000
F 1
1 0.2580000 1.0000000
F 1
1 0.5130000 1.0000000
F 1
1 0.0509000 1.0000000
G 1
1 0.2520000 1.0000000
G 1
1 0.5430000 1.0000000
G 1
1 0.1069000 1.0000000
H 1
1 0.4460000 1.0000000
H 1
1 0.2270000 1.0000000
SILICON
S 16
1 3948000.0000000 0.203712E-05
2 591100.0000000 0.158394E-04
3 134500.0000000 0.833590E-04
4 38120.0000000 0.351361E-03
5 12460.0000000 0.127660E-02
6 4504.0000000 0.415191E-02
7 1758.0000000 0.123030E-01
8 729.1000000 0.333102E-01
9 318.0000000 0.809845E-01
10 144.6000000 0.170290E+00
11 67.9700000 0.286879E+00
12 32.8200000 0.330340E+00
13 16.0300000 0.196602E+00
14 7.3960000 0.354535E-01
15 3.6610000 -0.535204E-03
16 1.8230000 0.161465E-02
S 16
1 3948000.0000000 -0.542085E-06
2 591100.0000000 -0.421677E-05
3 134500.0000000 -0.221813E-04
4 38120.0000000 -0.936028E-04
5 12460.0000000 -0.340116E-03
6 4504.0000000 -0.111061E-02
7 1758.0000000 -0.330878E-02
8 729.1000000 -0.911602E-02
9 318.0000000 -0.228790E-01
10 144.6000000 -0.517119E-01
11 67.9700000 -0.999091E-01
12 32.8200000 -0.152747E+00
13 16.0300000 -0.127508E+00
14 7.3960000 0.946963E-01
15 3.6610000 0.414036E+00
16 1.8230000 0.467934E+00
S 16
1 3948000.0000000 0.138907E-06
2 591100.0000000 0.107953E-05
3 134500.0000000 0.568628E-05
4 38120.0000000 0.239537E-04
5 12460.0000000 0.872409E-04
6 4504.0000000 0.284163E-03
7 1758.0000000 0.849840E-03
8 729.1000000 0.233527E-02
9 318.0000000 0.590466E-02
10 144.6000000 0.133461E-01
11 67.9700000 0.262889E-01
12 32.8200000 0.407426E-01
13 16.0300000 0.361476E-01
14 7.3960000 -0.303923E-01
15 3.6610000 -0.135961E+00
16 1.8230000 -0.250144E+00
S 1
1 0.9147000 1.0000000
S 1
1 0.3393000 1.0000000
S 1
1 0.1500000 1.0000000
S 1
1 0.0643800 1.0000000
S 1
1 0.0260000 1.0000000
P 8
1 1780.0000000 0.201206E-03
2 421.8000000 0.174937E-02
3 136.7000000 0.948141E-02
4 51.8100000 0.372313E-01
5 21.6000000 0.110763E+00
6 9.5630000 0.237933E+00
7 4.3500000 0.353691E+00
8 2.0060000 0.328839E+00
P 8
1 1780.0000000 -0.427152E-04
2 421.8000000 -0.377039E-03
3 136.7000000 -0.202240E-02
4 51.8100000 -0.812833E-02
5 21.6000000 -0.242272E-01
6 9.5630000 -0.543825E-01
7 4.3500000 -0.799051E-01
8 2.0060000 -0.888958E-01
P 1
1 0.9205000 1.0000000
P 1
1 0.3500000 1.0000000
P 1
1 0.1381000 1.0000000
P 1
1 0.0533800 1.0000000
P 1
1 0.0192000 1.0000000
D 1
1 3.7380000 1.0000000
D 1
1 0.8930000 1.0000000
D 1
1 0.5330000 1.0000000
D 1
1 0.2580000 1.0000000
D 1
1 0.1050000 1.0000000
D 1
1 0.0390000 1.0000000
F 1
1 0.1690000 1.0000000
F 1
1 0.3410000 1.0000000
F 1
1 0.6880000 1.0000000
F 1
1 0.0735000 1.0000000
G 1
1 0.3200000 1.0000000
G 1
1 0.7050000 1.0000000
G 1
1 0.1510000 1.0000000
H 1
1 0.5830000 1.0000000
H 1
1 0.3230000 1.0000000
PHOSPHORUS
S 16
1 4666000.0000000 0.196759E-05
2 698600.0000000 0.152963E-04
3 159000.0000000 0.804826E-04
4 45040.0000000 0.339737E-03
5 14720.0000000 0.123291E-02
6 5323.0000000 0.401345E-02
7 2076.0000000 0.119124E-01
8 861.1000000 0.322511E-01
9 375.7000000 0.786643E-01
10 170.8000000 0.166458E+00
11 80.2900000 0.283039E+00
12 38.7700000 0.331942E+00
13 18.9300000 0.203352E+00
14 8.7960000 0.383183E-01
15 4.3580000 -0.384720E-03
16 2.1740000 0.158744E-02
S 16
1 4666000.0000000 -0.534153E-06
2 698600.0000000 -0.415422E-05
3 159000.0000000 -0.218484E-04
4 45040.0000000 -0.923272E-04
5 14720.0000000 -0.335109E-03
6 5323.0000000 -0.109508E-02
7 2076.0000000 -0.326798E-02
8 861.1000000 -0.899951E-02
9 375.7000000 -0.226528E-01
10 170.8000000 -0.514650E-01
11 80.2900000 -0.100186E+00
12 38.7700000 -0.155075E+00
13 18.9300000 -0.133818E+00
14 8.7960000 0.878361E-01
15 4.3580000 0.422581E+00
16 2.1740000 0.474899E+00
S 16
1 4666000.0000000 0.146776E-06
2 698600.0000000 0.114064E-05
3 159000.0000000 0.600568E-05
4 45040.0000000 0.253427E-04
5 14720.0000000 0.921606E-04
6 5323.0000000 0.300563E-03
7 2076.0000000 0.899884E-03
8 861.1000000 0.247354E-02
9 375.7000000 0.626812E-02
10 170.8000000 0.142598E-01
11 80.2900000 0.282769E-01
12 38.7700000 0.445124E-01
13 18.9300000 0.407217E-01
14 8.7960000 -0.301908E-01
15 4.3580000 -0.152894E+00
16 2.1740000 -0.282411E+00
S 1
1 1.0950000 1.0000000
S 1
1 0.4400000 1.0000000
S 1
1 0.1945000 1.0000000
S 1
1 0.0837600 1.0000000
S 1
1 0.0335000 1.0000000
P 8
1 2010.0000000 0.215915E-03
2 476.3000000 0.187536E-02
3 154.4000000 0.101742E-01
4 58.5100000 0.399856E-01
5 24.4000000 0.118563E+00
6 10.8000000 0.251816E+00
7 4.9130000 0.366565E+00
8 2.2690000 0.316177E+00
P 8
1 2010.0000000 -0.511444E-04
2 476.3000000 -0.448356E-03
3 154.4000000 -0.242340E-02
4 58.5100000 -0.969826E-02
5 24.4000000 -0.290965E-01
6 10.8000000 -0.641726E-01
7 4.9130000 -0.945071E-01
8 2.2690000 -0.934700E-01
P 1
1 1.0430000 1.0000000
P 1
1 0.4313000 1.0000000
P 1
1 0.1767000 1.0000000
P 1
1 0.0700900 1.0000000
P 1
1 0.0253000 1.0000000
D 1
1 5.1030000 1.0000000
D 1
1 1.2540000 1.0000000
D 1
1 0.7240000 1.0000000
D 1
1 0.3540000 1.0000000
D 1
1 0.1440000 1.0000000
D 1
1 0.0537000 1.0000000
F 1
1 0.2190000 1.0000000
F 1
1 0.4500000 1.0000000
F 1
1 0.9230000 1.0000000
F 1
1 0.0950000 1.0000000
G 1
1 0.4120000 1.0000000
G 1
1 0.9030000 1.0000000
G 1
1 0.1840000 1.0000000
H 1
1 0.7450000 1.0000000
H 1
1 0.3720000 1.0000000
SULFUR
S 16
1 5481000.0000000 0.189338E-05
2 820600.0000000 0.147211E-04
3 186700.0000000 0.775084E-04
4 52880.0000000 0.327224E-03
5 17250.0000000 0.119365E-02
6 6226.0000000 0.388393E-02
7 2429.0000000 0.115336E-01
8 1007.0000000 0.312748E-01
9 439.5000000 0.764387E-01
10 199.8000000 0.162700E+00
11 93.9200000 0.279328E+00
12 45.3400000 0.333145E+00
13 22.1500000 0.209836E+00
14 10.3400000 0.415974E-01
15 5.1190000 -0.450552E-03
16 2.5530000 0.168855E-02
S 16
1 5481000.0000000 -0.522912E-06
2 820600.0000000 -0.406690E-05
3 186700.0000000 -0.214065E-04
4 52880.0000000 -0.904540E-04
5 17250.0000000 -0.330080E-03
6 6226.0000000 -0.107782E-02
7 2429.0000000 -0.321874E-02
8 1007.0000000 -0.887217E-02
9 439.5000000 -0.223771E-01
10 199.8000000 -0.510577E-01
11 93.9200000 -0.100225E+00
12 45.3400000 -0.156795E+00
13 22.1500000 -0.139748E+00
14 10.3400000 0.810059E-01
15 5.1190000 0.430883E+00
16 2.5530000 0.481688E+00
S 16
1 5481000.0000000 0.151823E-06
2 820600.0000000 0.118008E-05
3 186700.0000000 0.621699E-05
4 52880.0000000 0.262405E-04
5 17250.0000000 0.959040E-04
6 6226.0000000 0.312678E-03
7 2429.0000000 0.936322E-03
8 1007.0000000 0.257790E-02
9 439.5000000 0.654121E-02
10 199.8000000 0.149630E-01
11 93.9200000 0.298940E-01
12 45.3400000 0.476946E-01
13 22.1500000 0.449556E-01
14 10.3400000 -0.293009E-01
15 5.1190000 -0.168916E+00
16 2.5530000 -0.311014E+00
S 1
1 1.2820000 1.0000000
S 1
1 0.5450000 1.0000000
S 1
1 0.2411000 1.0000000
S 1
1 0.1035000 1.0000000
S 1
1 0.0420000 1.0000000
P 8
1 2200.0000000 0.239049E-03
2 521.4000000 0.207686E-02
3 169.0000000 0.112363E-01
4 64.0500000 0.440690E-01
5 26.7200000 0.129168E+00
6 11.8300000 0.269083E+00
7 5.3780000 0.378611E+00
8 2.4820000 0.296779E+00
P 8
1 2200.0000000 -0.608562E-04
2 521.4000000 -0.530419E-03
3 169.0000000 -0.287915E-02
4 64.0500000 -0.114397E-01
5 26.7200000 -0.342764E-01
6 11.8300000 -0.735811E-01
7 5.3780000 -0.107782E+00
8 2.4820000 -0.879769E-01
P 1
1 1.1160000 1.0000000
P 1
1 0.4848000 1.0000000
P 1
1 0.2006000 1.0000000
P 1
1 0.0795100 1.0000000
P 1
1 0.0294000 1.0000000
D 1
1 6.5100000 1.0000000
D 1
1 1.5900000 1.0000000
D 1
1 0.8860000 1.0000000
D 1
1 0.4380000 1.0000000
D 1
1 0.1770000 1.0000000
D 1
1 0.0664000 1.0000000
F 1
1 0.2550000 1.0000000
F 1
1 0.5290000 1.0000000
F 1
1 1.0960000 1.0000000
F 1
1 0.1188000 1.0000000
G 1
1 0.4630000 1.0000000
G 1
1 1.0710000 1.0000000
G 1
1 0.2200000 1.0000000
H 1
1 0.8720000 1.0000000
H 1
1 0.4720000 1.0000000
CHLORINE
S 16
1 6410000.0000000 0.181350E-05
2 959600.0000000 0.141118E-04
3 218300.0000000 0.742406E-04
4 61810.0000000 0.314131E-03
5 20140.0000000 0.114642E-02
6 7264.0000000 0.373888E-02
7 2832.0000000 0.110946E-01
8 1175.0000000 0.301152E-01
9 512.6000000 0.739145E-01
10 233.0000000 0.158258E+00
11 109.5000000 0.274753E+00
12 52.8600000 0.334066E+00
13 25.8400000 0.217589E+00
14 12.1700000 0.457278E-01
15 6.0300000 -0.134739E-03
16 3.0120000 0.163933E-02
S 16
1 6410000.0000000 -0.508303E-06
2 959600.0000000 -0.395633E-05
3 218300.0000000 -0.208095E-04
4 61810.0000000 -0.881175E-04
5 20140.0000000 -0.321742E-03
6 7264.0000000 -0.105277E-02
7 2832.0000000 -0.314183E-02
8 1175.0000000 -0.866363E-02
9 512.6000000 -0.219353E-01
10 233.0000000 -0.502584E-01
11 109.5000000 -0.995414E-01
12 52.8600000 -0.157647E+00
13 25.8400000 -0.146024E+00
14 12.1700000 0.692230E-01
15 6.0300000 0.430412E+00
16 3.0120000 0.490802E+00
S 16
1 6410000.0000000 0.153808E-06
2 959600.0000000 0.119654E-05
3 218300.0000000 0.629828E-05
4 61810.0000000 0.266450E-04
5 20140.0000000 0.974162E-04
6 7264.0000000 0.318360E-03
7 2832.0000000 0.952377E-03
8 1175.0000000 0.262430E-02
9 512.6000000 0.668160E-02
10 233.0000000 0.153595E-01
11 109.5000000 0.309432E-01
12 52.8600000 0.500638E-01
13 25.8400000 0.489782E-01
14 12.1700000 -0.260807E-01
15 6.0300000 -0.178426E+00
16 3.0120000 -0.332324E+00
S 1
1 1.5110000 1.0000000
S 1
1 0.6604000 1.0000000
S 1
1 0.2926000 1.0000000
S 1
1 0.1254000 1.0000000
S 1
1 0.0479000 1.0000000
P 8
1 2548.0000000 0.235702E-03
2 603.7000000 0.205158E-02
3 195.6000000 0.111543E-01
4 74.1500000 0.439816E-01
5 30.9400000 0.129994E+00
6 13.6900000 0.272959E+00
7 6.2290000 0.383690E+00
8 2.8780000 0.291870E+00
P 8
1 2548.0000000 -0.635410E-04
2 603.7000000 -0.553259E-03
3 195.6000000 -0.302795E-02
4 74.1500000 -0.120650E-01
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835
basis/aug-cc-pv_6+d_z
View File

@ -1,835 +0,0 @@
ALUMINUM
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P 1
1 0.0785900 1.0000000
P 1
1 0.0316300 1.0000000
D 1
1 14.7720000 1.0000000
D 1
1 3.8200000 1.0000000
D 1
1 1.5830000 1.0000000
D 1
1 1.0360000 1.0000000
D 1
1 0.4880000 1.0000000
D 1
1 0.2030000 1.0000000
D 1
1 0.0775000 1.0000000
F 1
1 2.5327000 1.0000000
F 1
1 1.2406000 1.0000000
F 1
1 0.6077000 1.0000000
F 1
1 0.2977000 1.0000000
F 1
1 0.1465000 1.0000000
G 1
1 1.5388000 1.0000000
G 1
1 0.8050000 1.0000000
G 1
1 0.4212000 1.0000000
G 1
1 0.2177000 1.0000000
H 1
1 1.5613000 1.0000000
H 1
1 0.7397000 1.0000000
H 1
1 0.4365000 1.0000000
I 1
1 1.2572000 1.0000000
I 1
1 0.8074000 1.0000000
ARGON
S 16
1 9149000.0000000 0.0000013
2 1370000.0000000 0.0000104
3 311900.0000000 0.0000549
4 88650.0000000 0.0002296
5 29330.0000000 0.0008103
6 10930.0000000 0.0024853
7 4480.0000000 0.0068369
8 1962.0000000 0.0176199
9 894.1000000 0.0428752
10 419.6000000 0.0954853
11 202.3000000 0.1850640
12 99.8400000 0.2890420
13 50.0700000 0.3101660
14 25.1400000 0.1721830
15 11.8100000 0.0285227
16 5.8820000 -0.0005757
S 16
1 9149000.0000000 -0.0000004
2 1370000.0000000 -0.0000030
3 311900.0000000 -0.0000156
4 88650.0000000 -0.0000652
5 29330.0000000 -0.0002304
6 10930.0000000 -0.0007075
7 4480.0000000 -0.0019573
8 1962.0000000 -0.0050856
9 894.1000000 -0.0126528
10 419.6000000 -0.0293065
11 202.3000000 -0.0617712
12 99.8400000 -0.1125410
13 50.0700000 -0.1622930
14 25.1400000 -0.1184120
15 11.8100000 0.1461480
16 5.8820000 0.4977520
S 16
1 9149000.0000000 0.0000001
2 1370000.0000000 0.0000009
3 311900.0000000 0.0000049
4 88650.0000000 0.0000204
5 29330.0000000 0.0000720
6 10930.0000000 0.0002210
7 4480.0000000 0.0006125
8 1962.0000000 0.0015908
9 894.1000000 0.0039722
10 419.6000000 0.0092204
11 202.3000000 0.0196367
12 99.8400000 0.0362570
13 50.0700000 0.0541725
14 25.1400000 0.0409996
15 11.8100000 -0.0551744
16 5.8820000 -0.2387540
S 1
1 2.9390000 1.0000000
S 1
1 1.4050000 1.0000000
S 1
1 0.6963000 1.0000000
S 1
1 0.3188000 1.0000000
S 1
1 0.1410000 1.0000000
S 1
1 0.0535700 1.0000000
P 9
1 7050.0000000 0.0000502
2 1669.0000000 0.0004454
3 542.1000000 0.0025480
4 207.1000000 0.0110155
5 87.5200000 0.0378490
6 39.6100000 0.1043550
7 18.7800000 0.2193350
8 9.1300000 0.3346150
9 4.5160000 0.3267710
P 9
1 7050.0000000 -0.0000140
2 1669.0000000 -0.0001243
3 542.1000000 -0.0007147
4 207.1000000 -0.0030968
5 87.5200000 -0.0107961
6 39.6100000 -0.0303536
7 18.7800000 -0.0659785
8 9.1300000 -0.1038770
9 4.5160000 -0.1099560
P 1
1 2.2450000 1.0000000
P 1
1 1.0650000 1.0000000
P 1
1 0.4885000 1.0000000
P 1
1 0.2166000 1.0000000
P 1
1 0.0925500 1.0000000
P 1
1 0.0367800 1.0000000
D 1
1 17.7430000 1.0000000
D 1
1 4.5800000 1.0000000
D 1
1 1.8890000 1.0000000
D 1
1 1.2520000 1.0000000
D 1
1 0.5940000 1.0000000
D 1
1 0.2470000 1.0000000
D 1
1 0.0898000 1.0000000
F 1
1 3.0582000 1.0000000
F 1
1 1.5292000 1.0000000
F 1
1 0.7647000 1.0000000
F 1
1 0.3824000 1.0000000
F 1
1 0.1830000 1.0000000
G 1
1 1.8450000 1.0000000
G 1
1 0.9657000 1.0000000
G 1
1 0.5055000 1.0000000
G 1
1 0.2555000 1.0000000
H 1
1 1.8743000 1.0000000
H 1
1 0.8871000 1.0000000
H 1
1 0.5265000 1.0000000
I 1
1 1.5066000 1.0000000
I 1
1 0.9926000 1.0000000

409
basis/aug-cc-pv_d+d_z
View File

@ -1,409 +0,0 @@
ALUMINUM
S 11
1 64150.0000000 0.290250E-03
2 9617.0000000 0.225064E-02
3 2189.0000000 0.116459E-01
4 620.5000000 0.467377E-01
5 202.7000000 0.146299E+00
6 73.1500000 0.330283E+00
7 28.5500000 0.415861E+00
8 11.7700000 0.189253E+00
9 3.3000000 0.115889E-01
10 1.1730000 -0.128385E-02
11 0.1752000 0.425883E-03
S 11
1 64150.0000000 -0.758048E-04
2 9617.0000000 -0.581791E-03
3 2189.0000000 -0.308113E-02
4 620.5000000 -0.123112E-01
5 202.7000000 -0.419781E-01
6 73.1500000 -0.103371E+00
7 28.5500000 -0.196308E+00
8 11.7700000 -0.830002E-01
9 3.3000000 0.541040E+00
10 1.1730000 0.578796E+00
11 0.1752000 0.288147E-01
S 11
1 64150.0000000 0.175078E-04
2 9617.0000000 0.134208E-03
3 2189.0000000 0.712442E-03
4 620.5000000 0.284330E-02
5 202.7000000 0.976842E-02
6 73.1500000 0.241850E-01
7 28.5500000 0.474993E-01
8 11.7700000 0.203621E-01
9 3.3000000 -0.158788E+00
10 1.1730000 -0.311694E+00
11 0.1752000 0.620147E+00
S 1
1 0.0647300 1.0000000
S 1
1 0.0231000 1.0000000
P 7
1 258.8000000 0.406847E-02
2 60.8900000 0.306815E-01
3 19.1400000 0.129149E+00
4 6.8810000 0.320831E+00
5 2.5740000 0.453815E+00
6 0.9572000 0.275066E+00
7 0.2099000 0.190807E-01
P 7
1 258.8000000 -0.748053E-03
2 60.8900000 -0.545796E-02
3 19.1400000 -0.245371E-01
4 6.8810000 -0.582138E-01
5 2.5740000 -0.983756E-01
6 0.9572000 -0.260064E-01
7 0.2099000 0.464020E+00
P 1
1 0.0598600 1.0000000
P 1
1 0.0153000 1.0000000
D 1
1 1.1950000 1.0000000
D 1
1 0.1900000 1.0000000
D 1
1 0.0552000 1.0000000
SILICON
S 11
1 78860.0000000 0.270443E-03
2 11820.0000000 0.209717E-02
3 2692.0000000 0.108506E-01
4 763.4000000 0.436754E-01
5 249.6000000 0.137653E+00
6 90.2800000 0.316644E+00
7 35.2900000 0.418581E+00
8 14.5100000 0.210212E+00
9 4.0530000 0.144952E-01
10 1.4820000 -0.203590E-02
11 0.2517000 0.624186E-03
S 11
1 78860.0000000 -0.723177E-04
2 11820.0000000 -0.555116E-03
3 2692.0000000 -0.293805E-02
4 763.4000000 -0.117687E-01
5 249.6000000 -0.402907E-01
6 90.2800000 -0.100609E+00
7 35.2900000 -0.196528E+00
8 14.5100000 -0.102382E+00
9 4.0530000 0.527190E+00
10 1.4820000 0.593251E+00
11 0.2517000 0.332652E-01
S 11
1 78860.0000000 0.185113E-04
2 11820.0000000 0.142236E-03
3 2692.0000000 0.752185E-03
4 763.4000000 0.302279E-02
5 249.6000000 0.103677E-01
6 90.2800000 0.262563E-01
7 35.2900000 0.523989E-01
8 14.5100000 0.290959E-01
9 4.0530000 -0.178003E+00
10 1.4820000 -0.346874E+00
11 0.2517000 0.623020E+00
S 1
1 0.0924300 1.0000000
S 1
1 0.0332000 1.0000000
P 7
1 315.9000000 0.392656E-02
2 74.4200000 0.298811E-01
3 23.4800000 0.127212E+00
4 8.4880000 0.320943E+00
5 3.2170000 0.455429E+00
6 1.2290000 0.268563E+00
7 0.2964000 0.188336E-01
P 7
1 315.9000000 -0.858302E-03
2 74.4200000 -0.630328E-02
3 23.4800000 -0.288255E-01
4 8.4880000 -0.694560E-01
5 3.2170000 -0.119493E+00
6 1.2290000 -0.199581E-01
7 0.2964000 0.510268E+00
P 1
1 0.0876800 1.0000000
P 1
1 0.0250000 1.0000000
D 1
1 1.8030000 1.0000000
D 1
1 0.2750000 1.0000000
D 1
1 0.0840000 1.0000000
PHOSPHORUS
S 11
1 94840.0000000 0.255509E-03
2 14220.0000000 0.198193E-02
3 3236.0000000 0.102760E-01
4 917.1000000 0.414823E-01
5 299.5000000 0.131984E+00
6 108.1000000 0.308662E+00
7 42.1800000 0.420647E+00
8 17.2800000 0.222878E+00
9 4.8580000 0.164035E-01
10 1.8180000 -0.254255E-02
11 0.3372000 0.748050E-03
S 11
1 94840.0000000 -0.696939E-04
2 14220.0000000 -0.535266E-03
3 3236.0000000 -0.283709E-02
4 917.1000000 -0.113983E-01
5 299.5000000 -0.392929E-01
6 108.1000000 -0.996364E-01
7 42.1800000 -0.197983E+00
8 17.2800000 -0.114860E+00
9 4.8580000 0.518595E+00
10 1.8180000 0.601847E+00
11 0.3372000 0.368612E-01
S 11
1 94840.0000000 0.191199E-04
2 14220.0000000 0.147223E-03
3 3236.0000000 0.777912E-03
4 917.1000000 0.314546E-02
5 299.5000000 0.108200E-01
6 108.1000000 0.279957E-01
7 42.1800000 0.563978E-01
8 17.2800000 0.358190E-01
9 4.8580000 -0.193387E+00
10 1.8180000 -0.372097E+00
11 0.3372000 0.624246E+00
S 1
1 0.1232000 1.0000000
S 1
1 0.0417000 1.0000000
P 7
1 370.5000000 0.395005E-02
2 87.3300000 0.302492E-01
3 27.5900000 0.129554E+00
4 10.0000000 0.327594E+00
5 3.8250000 0.456992E+00
6 1.4940000 0.253086E+00
7 0.3921000 0.168798E-01
P 7
1 370.5000000 -0.959832E-03
2 87.3300000 -0.711177E-02
3 27.5900000 -0.327122E-01
4 10.0000000 -0.795784E-01
5 3.8250000 -0.135016E+00
6 1.4940000 -0.910585E-02
7 0.3921000 0.537802E+00
P 1
1 0.1186000 1.0000000
P 1
1 0.0343000 1.0000000
D 1
1 2.5060000 1.0000000
D 1
1 0.3740000 1.0000000
D 1
1 0.1160000 1.0000000
SULFUR
S 11
1 110800.0000000 0.247635E-03
2 16610.0000000 0.192026E-02
3 3781.0000000 0.996192E-02
4 1071.0000000 0.402975E-01
5 349.8000000 0.128604E+00
6 126.3000000 0.303480E+00
7 49.2600000 0.421432E+00
8 20.1600000 0.230781E+00
9 5.7200000 0.178971E-01
10 2.1820000 -0.297516E-02
11 0.4327000 0.849522E-03
S 11
1 110800.0000000 -0.687039E-04
2 16610.0000000 -0.527681E-03
3 3781.0000000 -0.279671E-02
4 1071.0000000 -0.112651E-01
5 349.8000000 -0.388834E-01
6 126.3000000 -0.995025E-01
7 49.2600000 -0.199740E+00
8 20.1600000 -0.123360E+00
9 5.7200000 0.513194E+00
10 2.1820000 0.607120E+00
11 0.4327000 0.396753E-01
S 11
1 110800.0000000 0.199077E-04
2 16610.0000000 0.153483E-03
3 3781.0000000 0.809503E-03
4 1071.0000000 0.328974E-02
5 349.8000000 0.112967E-01
6 126.3000000 0.296385E-01
7 49.2600000 0.599851E-01
8 20.1600000 0.413248E-01
9 5.7200000 -0.207474E+00
10 2.1820000 -0.392889E+00
11 0.4327000 0.632840E+00
S 1
1 0.1570000 1.0000000
S 1
1 0.0507000 1.0000000
P 7
1 399.7000000 0.447541E-02
2 94.1900000 0.341708E-01
3 29.7500000 0.144250E+00
4 10.7700000 0.353928E+00
5 4.1190000 0.459085E+00
6 1.6250000 0.206383E+00
7 0.4726000 0.102141E-01
P 7
1 399.7000000 -0.116251E-02
2 94.1900000 -0.865664E-02
3 29.7500000 -0.390886E-01
4 10.7700000 -0.934625E-01
5 4.1190000 -0.147994E+00
6 1.6250000 0.301904E-01
7 0.4726000 0.561573E+00
P 1
1 0.1407000 1.0000000
P 1
1 0.0399000 1.0000000
D 1
1 2.9940000 1.0000000
D 1
1 0.4810000 1.0000000
D 1
1 0.1550000 1.0000000
CHLORINE
S 11
1 127900.0000000 0.241153E-03
2 19170.0000000 0.187095E-02
3 4363.0000000 0.970827E-02
4 1236.0000000 0.393153E-01
5 403.6000000 0.125932E+00
6 145.7000000 0.299341E+00
7 56.8100000 0.421886E+00
8 23.2300000 0.237201E+00
9 6.6440000 0.191531E-01
10 2.5750000 -0.334792E-02
11 0.5371000 0.929883E-03
S 11
1 127900.0000000 -0.678922E-04
2 19170.0000000 -0.521836E-03
3 4363.0000000 -0.276513E-02
4 1236.0000000 -0.111537E-01
5 403.6000000 -0.385919E-01
6 145.7000000 -0.994848E-01
7 56.8100000 -0.201392E+00
8 23.2300000 -0.130313E+00
9 6.6440000 0.509443E+00
10 2.5750000 0.610725E+00
11 0.5371000 0.421549E-01
S 11
1 127900.0000000 0.204986E-04
2 19170.0000000 0.158298E-03
3 4363.0000000 0.833639E-03
4 1236.0000000 0.339880E-02
5 403.6000000 0.116738E-01
6 145.7000000 0.309622E-01
7 56.8100000 0.629533E-01
8 23.2300000 0.460257E-01
9 6.6440000 -0.219312E+00
10 2.5750000 -0.408773E+00
11 0.5371000 0.638465E+00
S 1
1 0.1938000 1.0000000
S 1
1 0.0608000 1.0000000
P 7
1 417.6000000 0.525982E-02
2 98.3300000 0.398332E-01
3 31.0400000 0.164655E+00
4 11.1900000 0.387322E+00
5 4.2490000 0.457072E+00
6 1.6240000 0.151636E+00
7 0.5322000 0.181615E-02
P 7
1 417.6000000 -0.143570E-02
2 98.3300000 -0.107796E-01
3 31.0400000 -0.470075E-01
4 11.1900000 -0.111030E+00
5 4.2490000 -0.153275E+00
6 1.6240000 0.894609E-01
7 0.5322000 0.579444E+00
P 1
1 0.1620000 1.0000000
P 1
1 0.0466000 1.0000000
D 1
1 3.6520000 1.0000000
D 1
1 0.6030000 1.0000000
D 1
1 0.1980000 1.0000000
ARGON
S 11
1 145700.0000000 0.236700E-03
2 21840.0000000 0.183523E-02
3 4972.0000000 0.952860E-02
4 1408.0000000 0.386283E-01
5 459.7000000 0.124081E+00
6 165.9000000 0.296471E+00
7 64.6900000 0.422068E+00
8 26.4400000 0.241711E+00
9 7.6280000 0.200509E-01
10 2.9960000 -0.361000E-02
11 0.6504000 0.975607E-03
S 11
1 145700.0000000 -0.674910E-04
2 21840.0000000 -0.518522E-03
3 4972.0000000 -0.274825E-02
4 1408.0000000 -0.111007E-01
5 459.7000000 -0.384820E-01
6 165.9000000 -0.997599E-01
7 64.6900000 -0.203088E+00
8 26.4400000 -0.135608E+00
9 7.6280000 0.507195E+00
10 2.9960000 0.612898E+00
11 0.6504000 0.442968E-01
S 11
1 145700.0000000 0.210457E-04
2 21840.0000000 0.162565E-03
3 4972.0000000 0.855463E-03
4 1408.0000000 0.349745E-02
5 459.7000000 0.120156E-01
6 165.9000000 0.321368E-01
7 64.6900000 0.655279E-01
8 26.4400000 0.499370E-01
9 7.6280000 -0.229769E+00
10 2.9960000 -0.421006E+00
11 0.6504000 0.642331E+00
S 1
1 0.2337000 1.0000000
S 1
1 0.0709000 1.0000000
P 7
1 453.7000000 0.570555E-02
2 106.8000000 0.430460E-01
3 33.7300000 0.176591E+00
4 12.1300000 0.406863E+00
5 4.5940000 0.452549E+00
6 1.6780000 0.122801E+00
7 0.5909000 -0.445996E-02
P 7
1 453.7000000 -0.160655E-02
2 106.8000000 -0.121714E-01
3 33.7300000 -0.520789E-01
4 12.1300000 -0.123737E+00
5 4.5940000 -0.151619E+00
6 1.6780000 0.142425E+00
7 0.5909000 0.584501E+00
P 1
1 0.1852000 1.0000000
P 1
1 0.0533000 1.0000000
D 1
1 4.3900000 1.0000000
D 1
1 0.7390000 1.0000000
D 1
1 0.2380000 1.0000000

589
basis/aug-cc-pv_q+d_z
View File

@ -1,589 +0,0 @@
ALUMINUM
S 13
1 419600.0000000 0.278219E-04
2 62830.0000000 0.216330E-03
3 14290.0000000 0.113754E-02
4 4038.0000000 0.479635E-02
5 1312.0000000 0.172389E-01
6 470.5000000 0.538066E-01
7 181.8000000 0.141326E+00
8 74.4600000 0.289268E+00
9 31.9000000 0.384825E+00
10 13.9600000 0.232852E+00
11 5.1800000 0.293330E-01
12 2.2650000 -0.300574E-02
13 0.9664000 0.166673E-02
S 13
1 419600.0000000 -0.723754E-05
2 62830.0000000 -0.561733E-04
3 14290.0000000 -0.296528E-03
4 4038.0000000 -0.124913E-02
5 1312.0000000 -0.455101E-02
6 470.5000000 -0.144393E-01
7 181.8000000 -0.403464E-01
8 74.4600000 -0.922618E-01
9 31.9000000 -0.164510E+00
10 13.9600000 -0.141296E+00
11 5.1800000 0.195365E+00
12 2.2650000 0.572475E+00
13 0.9664000 0.374041E+00
S 13
1 419600.0000000 0.167150E-05
2 62830.0000000 0.129641E-04
3 14290.0000000 0.685101E-04
4 4038.0000000 0.288274E-03
5 1312.0000000 0.105276E-02
6 470.5000000 0.333878E-02
7 181.8000000 0.939217E-02
8 74.4600000 0.216047E-01
9 31.9000000 0.395873E-01
10 13.9600000 0.349180E-01
11 5.1800000 -0.528415E-01
12 2.2650000 -0.191878E+00
13 0.9664000 -0.254115E+00
S 1
1 0.2447000 1.0000000
S 1
1 0.1184000 1.0000000
S 1
1 0.0502100 1.0000000
S 1
1 0.0183000 1.0000000
P 8
1 891.3000000 0.491755E-03
2 211.3000000 0.415843E-02
3 68.2800000 0.212538E-01
4 25.7000000 0.764058E-01
5 10.6300000 0.194277E+00
6 4.6020000 0.334428E+00
7 2.0150000 0.375026E+00
8 0.8706000 0.204041E+00
P 8
1 891.3000000 -0.888695E-04
2 211.3000000 -0.745823E-03
3 68.2800000 -0.387025E-02
4 25.7000000 -0.139350E-01
5 10.6300000 -0.366860E-01
6 4.6020000 -0.627797E-01
7 2.0150000 -0.789602E-01
8 0.8706000 -0.288589E-01
P 1
1 0.2972000 1.0000000
P 1
1 0.1100000 1.0000000
P 1
1 0.0398900 1.0000000
P 1
1 0.0121000 1.0000000
D 1
1 1.9700000 1.0000000
D 1
1 0.4370000 1.0000000
D 1
1 0.1950000 1.0000000
D 1
1 0.0800000 1.0000000
D 1
1 0.0274000 1.0000000
F 1
1 0.1540000 1.0000000
F 1
1 0.4010000 1.0000000
F 1
1 0.0582000 1.0000000
G 1
1 0.3570000 1.0000000
G 1
1 0.1530000 1.0000000
SILICON
S 13
1 513000.0000000 0.260920E-04
2 76820.0000000 0.202905E-03
3 17470.0000000 0.106715E-02
4 4935.0000000 0.450597E-02
5 1602.0000000 0.162359E-01
6 574.1000000 0.508913E-01
7 221.5000000 0.135155E+00
8 90.5400000 0.281292E+00
9 38.7400000 0.385336E+00
10 16.9500000 0.245651E+00
11 6.4520000 0.343145E-01
12 2.8740000 -0.334884E-02
13 1.2500000 0.187625E-02
S 13
1 513000.0000000 -0.694880E-05
2 76820.0000000 -0.539641E-04
3 17470.0000000 -0.284716E-03
4 4935.0000000 -0.120203E-02
5 1602.0000000 -0.438397E-02
6 574.1000000 -0.139776E-01
7 221.5000000 -0.393516E-01
8 90.5400000 -0.914283E-01
9 38.7400000 -0.165609E+00
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11 6.4520000 0.168524E+00
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S 13
1 513000.0000000 0.178068E-05
2 76820.0000000 0.138148E-04
3 17470.0000000 0.730005E-04
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6 574.1000000 0.358435E-02
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S 1
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S 1
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S 1
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S 1
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P 8
1 1122.0000000 0.448143E-03
2 266.0000000 0.381639E-02
3 85.9200000 0.198105E-01
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P 8
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3 85.9200000 -0.430087E-02
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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F 1
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G 1
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PHOSPHORUS
S 13
1 615200.0000000 0.247450E-04
2 92120.0000000 0.192465E-03
3 20950.0000000 0.101202E-02
4 5920.0000000 0.427261E-02
5 1922.0000000 0.154161E-01
6 688.0000000 0.485976E-01
7 265.0000000 0.130060E+00
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S 13
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5 1922.0000000 -0.424281E-02
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8 108.2000000 -0.906643E-01
9 46.2200000 -0.166584E+00
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11 7.8590000 0.146781E+00
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S 13
1 615200.0000000 0.184740E-05
2 92120.0000000 0.143380E-04
3 20950.0000000 0.757228E-04
4 5920.0000000 0.319205E-03
5 1922.0000000 0.116851E-02
6 688.0000000 0.374267E-02
7 265.0000000 0.106817E-01
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S 1
1 0.4888000 1.0000000
S 1
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S 1
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S 1
1 0.0354000 1.0000000
P 8
1 1367.0000000 0.421015E-03
2 324.0000000 0.360985E-02
3 104.6000000 0.189217E-01
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P 8
1 1367.0000000 -0.100827E-03
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3 104.6000000 -0.457116E-02
4 39.3700000 -0.170327E-01
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6 7.0560000 -0.852786E-01
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P 1
1 0.5179000 1.0000000
P 1
1 0.2032000 1.0000000
P 1
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P 1
1 0.0272000 1.0000000
D 1
1 3.3430000 1.0000000
D 1
1 0.8070000 1.0000000
D 1
1 0.3650000 1.0000000
D 1
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D 1
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F 1
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F 1
1 0.7030000 1.0000000
F 1
1 0.1090000 1.0000000
G 1
1 0.5970000 1.0000000
G 1
1 0.2500000 1.0000000
SULFUR
S 13
1 727800.0000000 0.236025E-04
2 109000.0000000 0.183482E-03
3 24800.0000000 0.964278E-03
4 7014.0000000 0.406537E-02
5 2278.0000000 0.146973E-01
6 814.7000000 0.465081E-01
7 313.4000000 0.125508E+00
8 127.7000000 0.268433E+00
9 54.4800000 0.384809E+00
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11 9.4280000 0.437326E-01
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13 1.9090000 0.218083E-02
S 13
1 727800.0000000 -0.652179E-05
2 109000.0000000 -0.506631E-04
3 24800.0000000 -0.266833E-03
4 7014.0000000 -0.112601E-02
5 2278.0000000 -0.411186E-02
6 814.7000000 -0.132454E-01
7 313.4000000 -0.377004E-01
8 127.7000000 -0.898554E-01
9 54.4800000 -0.167098E+00
10 23.8500000 -0.169354E+00
11 9.4280000 0.127824E+00
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13 1.9090000 0.431767E+00
S 13
1 727800.0000000 0.189406E-05
2 109000.0000000 0.146948E-04
3 24800.0000000 0.775460E-04
4 7014.0000000 0.326509E-03
5 2278.0000000 0.119686E-02
6 814.7000000 0.384799E-02
7 313.4000000 0.110539E-01
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S 1
1 0.6270000 1.0000000
S 1
1 0.2873000 1.0000000
S 1
1 0.1172000 1.0000000
S 1
1 0.0428000 1.0000000
P 8
1 1546.0000000 0.441183E-03
2 366.4000000 0.377571E-02
3 118.4000000 0.198360E-01
4 44.5300000 0.742063E-01
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P 8
1 1546.0000000 -0.113110E-03
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3 118.4000000 -0.513471E-02
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5 18.3800000 -0.535980E-01
6 7.9650000 -0.960333E-01
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P 1
1 0.6205000 1.0000000
P 1
1 0.2420000 1.0000000
P 1
1 0.0901400 1.0000000
P 1
1 0.0317000 1.0000000
D 1
1 4.1590000 1.0000000
D 1
1 1.0190000 1.0000000
D 1
1 0.4640000 1.0000000
D 1
1 0.1940000 1.0000000
D 1
1 0.0722000 1.0000000
F 1
1 0.3350000 1.0000000
F 1
1 0.8690000 1.0000000
F 1
1 0.1400000 1.0000000
G 1
1 0.6830000 1.0000000
G 1
1 0.2970000 1.0000000
CHLORINE
S 13
1 834900.0000000 0.231688E-04
2 125000.0000000 0.180154E-03
3 28430.0000000 0.947782E-03
4 8033.0000000 0.400139E-02
5 2608.0000000 0.144629E-01
6 933.9000000 0.456586E-01
7 360.0000000 0.123248E+00
8 147.0000000 0.264369E+00
9 62.8800000 0.382989E+00
10 27.6000000 0.270934E+00
11 11.0800000 0.471404E-01
12 5.0750000 -0.371766E-02
13 2.2780000 0.219158E-02
S 13
1 834900.0000000 -0.649649E-05
2 125000.0000000 -0.504895E-04
3 28430.0000000 -0.266113E-03
4 8033.0000000 -0.112499E-02
5 2608.0000000 -0.410497E-02
6 933.9000000 -0.131987E-01
7 360.0000000 -0.375342E-01
8 147.0000000 -0.897233E-01
9 62.8800000 -0.167671E+00
10 27.6000000 -0.174763E+00
11 11.0800000 0.114909E+00
12 5.0750000 0.563618E+00
13 2.2780000 0.441606E+00
S 13
1 834900.0000000 0.196645E-05
2 125000.0000000 0.152620E-04
3 28430.0000000 0.806086E-04
4 8033.0000000 0.339960E-03
5 2608.0000000 0.124551E-02
6 933.9000000 0.399612E-02
7 360.0000000 0.114751E-01
8 147.0000000 0.275504E-01
9 62.8800000 0.532917E-01
10 27.6000000 0.571246E-01
11 11.0800000 -0.395201E-01
12 5.0750000 -0.264343E+00
13 2.2780000 -0.349291E+00
S 1
1 0.7775000 1.0000000
S 1
1 0.3527000 1.0000000
S 1
1 0.1431000 1.0000000
S 1
1 0.0519000 1.0000000
P 8
1 1703.0000000 0.474039E-03
2 403.6000000 0.406412E-02
3 130.3000000 0.213355E-01
4 49.0500000 0.794611E-01
5 20.2600000 0.208927E+00
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P 8
1 1703.0000000 -0.128266E-03
2 403.6000000 -0.109356E-02
3 130.3000000 -0.583429E-02
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P 1
1 0.7207000 1.0000000
P 1
1 0.2839000 1.0000000
P 1
1 0.1060000 1.0000000
P 1
1 0.0376000 1.0000000
D 1
1 5.1910000 1.0000000
D 1
1 1.2760000 1.0000000
D 1
1 0.5830000 1.0000000
D 1
1 0.2430000 1.0000000
D 1
1 0.0912000 1.0000000
F 1
1 0.4230000 1.0000000
F 1
1 1.0890000 1.0000000
F 1
1 0.2170000 1.0000000
G 1
1 0.8270000 1.0000000
G 1
1 0.3780000 1.0000000
ARGON
S 13
1 950600.0000000 0.227545E-04
2 142300.0000000 0.176945E-03
3 32360.0000000 0.931282E-03
4 9145.0000000 0.392860E-02
5 2970.0000000 0.142064E-01
6 1064.0000000 0.448114E-01
7 410.8000000 0.121001E+00
8 168.0000000 0.260579E+00
9 71.9900000 0.381364E+00
10 31.6700000 0.276058E+00
11 12.8900000 0.505179E-01
12 5.9290000 -0.359866E-02
13 2.6780000 0.218798E-02
S 13
1 950600.0000000 -0.646201E-05
2 142300.0000000 -0.502346E-04
3 32360.0000000 -0.264804E-03
4 9145.0000000 -0.111895E-02
5 2970.0000000 -0.408276E-02
6 1064.0000000 -0.131216E-01
7 410.8000000 -0.372855E-01
8 168.0000000 -0.894709E-01
9 71.9900000 -0.168054E+00
10 31.6700000 -0.179594E+00
11 12.8900000 0.102953E+00
12 5.9290000 0.562630E+00
13 2.6780000 0.450355E+00
S 13
1 950600.0000000 0.202056E-05
2 142300.0000000 0.156851E-04
3 32360.0000000 0.828617E-04
4 9145.0000000 0.349264E-03
5 2970.0000000 0.127976E-02
6 1064.0000000 0.410365E-02
7 410.8000000 0.117789E-01
8 168.0000000 0.283868E-01
9 71.9900000 0.552406E-01
10 31.6700000 0.607492E-01
11 12.8900000 -0.362012E-01
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13 2.6780000 -0.362845E+00
S 1
1 0.9416000 1.0000000
S 1
1 0.4239000 1.0000000
S 1
1 0.1714000 1.0000000
S 1
1 0.0610000 1.0000000
P 8
1 1890.0000000 0.495752E-03
2 447.8000000 0.425172E-02
3 144.6000000 0.223277E-01
4 54.4600000 0.830878E-01
5 22.5100000 0.217110E+00
6 9.7740000 0.374507E+00
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P 8
1 1890.0000000 -0.138863E-03
2 447.8000000 -0.118870E-02
3 144.6000000 -0.632553E-02
4 54.4600000 -0.238813E-01
5 22.5100000 -0.649238E-01
6 9.7740000 -0.115444E+00
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P 1
1 0.8260000 1.0000000
P 1
1 0.3297000 1.0000000
P 1
1 0.1242000 1.0000000
P 1
1 0.0435000 1.0000000
D 1
1 6.3150000 1.0000000
D 1
1 1.5620000 1.0000000
D 1
1 0.7150000 1.0000000
D 1
1 0.2970000 1.0000000
D 1
1 0.1080000 1.0000000
F 1
1 0.5430000 1.0000000
F 1
1 1.3250000 1.0000000
F 1
1 0.2940000 1.0000000
G 1
1 1.0070000 1.0000000
G 1
1 0.4590000 1.0000000

505
basis/aug-cc-pv_t+d_z
View File

@ -1,505 +0,0 @@
ALUMINUM
S 13
1 205500.0000000 0.678836E-04
2 30780.0000000 0.527149E-03
3 7006.0000000 0.276203E-02
4 1985.0000000 0.114728E-01
5 649.1000000 0.398188E-01
6 235.0000000 0.115040E+00
7 91.6200000 0.260887E+00
8 37.6700000 0.396386E+00
9 15.9100000 0.284597E+00
10 5.8500000 0.444583E-01
11 2.5420000 -0.489838E-02
12 1.0570000 0.261253E-02
13 0.1455000 0.722068E-03
S 13
1 205500.0000000 -0.176377E-04
2 30780.0000000 -0.137195E-03
3 7006.0000000 -0.718910E-03
4 1985.0000000 -0.301146E-02
5 649.1000000 -0.106014E-01
6 235.0000000 -0.321345E-01
7 91.6200000 -0.803156E-01
8 37.6700000 -0.156794E+00
9 15.9100000 -0.168376E+00
10 5.8500000 0.126879E+00
11 2.5420000 0.561494E+00
12 1.0570000 0.436613E+00
13 0.1455000 -0.114563E-01
S 13
1 205500.0000000 0.407315E-05
2 30780.0000000 0.316566E-04
3 7006.0000000 0.166116E-03
4 1985.0000000 0.694992E-03
5 649.1000000 0.245511E-02
6 235.0000000 0.744598E-02
7 91.6200000 0.188253E-01
8 37.6700000 0.372772E-01
9 15.9100000 0.419496E-01
10 5.8500000 -0.354375E-01
11 2.5420000 -0.175132E+00
12 1.0570000 -0.276203E+00
13 0.1455000 0.652809E+00
S 1
1 0.2931000 1.0000000
S 1
1 0.0565000 1.0000000
S 1
1 0.0221000 1.0000000
P 7
1 444.4000000 0.162786E-02
2 105.1000000 0.130687E-01
3 33.4700000 0.612341E-01
4 12.3300000 0.187870E+00
5 4.8690000 0.360452E+00
6 1.9610000 0.408454E+00
7 0.1888000 0.976514E-02
P 7
1 444.4000000 -0.286341E-03
2 105.1000000 -0.242308E-02
3 33.4700000 -0.108658E-01
4 12.3300000 -0.364307E-01
5 4.8690000 -0.641074E-01
6 1.9610000 -0.972239E-01
7 0.1888000 0.503448E+00
P 1
1 0.7834000 1.0000000
P 1
1 0.0555700 1.0000000
P 1
1 0.0146000 1.0000000
D 1
1 1.5700000 1.0000000
D 1
1 0.3330000 1.0000000
D 1
1 0.1110000 1.0000000
D 1
1 0.0357000 1.0000000
F 1
1 0.2440000 1.0000000
F 1
1 0.0858000 1.0000000
SILICON
S 13
1 254900.0000000 0.625101E-04
2 38190.0000000 0.485553E-03
3 8690.0000000 0.254516E-02
4 2462.0000000 0.105866E-01
5 804.8000000 0.368787E-01
6 291.3000000 0.107479E+00
7 113.6000000 0.247936E+00
8 46.7500000 0.390927E+00
9 19.8200000 0.302026E+00
10 7.7080000 0.559236E-01
11 3.3400000 -0.402406E-02
12 1.4020000 0.258030E-02
13 0.2070000 0.607930E-03
S 13
1 254900.0000000 -0.166370E-04
2 38190.0000000 -0.129310E-03
3 8690.0000000 -0.678828E-03
4 2462.0000000 -0.284117E-02
5 804.8000000 -0.100551E-01
6 291.3000000 -0.305774E-01
7 113.6000000 -0.777256E-01
8 46.7500000 -0.154236E+00
9 19.8200000 -0.180368E+00
10 7.7080000 0.798218E-01
11 3.3400000 0.547441E+00
12 1.4020000 0.480119E+00
13 0.2070000 -0.106996E-01
S 13
1 254900.0000000 0.426257E-05
2 38190.0000000 0.331062E-04
3 8690.0000000 0.174015E-03
4 2462.0000000 0.727574E-03
5 804.8000000 0.258333E-02
6 291.3000000 0.786354E-02
7 113.6000000 0.202155E-01
8 46.7500000 0.407320E-01
9 19.8200000 0.499358E-01
10 7.7080000 -0.249396E-01
11 3.3400000 -0.190350E+00
12 1.4020000 -0.318350E+00
13 0.2070000 0.681180E+00
S 1
1 0.4387000 1.0000000
S 1
1 0.0794400 1.0000000
S 1
1 0.0330000 1.0000000
P 7
1 481.5000000 0.192045E-02
2 113.9000000 0.153552E-01
3 36.2300000 0.713991E-01
4 13.3400000 0.213052E+00
5 5.2520000 0.390354E+00
6 2.1200000 0.393721E+00
7 0.2528000 0.395630E-02
P 7
1 481.5000000 -0.405220E-03
2 113.9000000 -0.335896E-02
3 36.2300000 -0.152860E-01
4 13.3400000 -0.489218E-01
5 5.2520000 -0.855008E-01
6 2.1200000 -0.112137E+00
7 0.2528000 0.551919E+00
P 1
1 0.8561000 1.0000000
P 1
1 0.0788900 1.0000000
P 1
1 0.0237000 1.0000000
D 1
1 2.3030000 1.0000000
D 1
1 0.4760000 1.0000000
D 1
1 0.1600000 1.0000000
D 1
1 0.0551000 1.0000000
F 1
1 0.3360000 1.0000000
F 1
1 0.1250000 1.0000000
PHOSPHORUS
S 13
1 312400.0000000 0.576960E-04
2 46800.0000000 0.448296E-03
3 10650.0000000 0.234939E-02
4 3018.0000000 0.978265E-02
5 986.8000000 0.341467E-01
6 357.4000000 0.100204E+00
7 139.6000000 0.234372E+00
8 57.6300000 0.382434E+00
9 24.6000000 0.318088E+00
10 10.1200000 0.707788E-01
11 4.2830000 -0.181799E-02
12 1.8050000 0.216180E-02
13 0.2782000 0.432297E-03
S 13
1 312400.0000000 -0.156709E-04
2 46800.0000000 -0.121724E-03
3 10650.0000000 -0.639672E-03
4 3018.0000000 -0.267426E-02
5 986.8000000 -0.949831E-02
6 357.4000000 -0.289349E-01
7 139.6000000 -0.745121E-01
8 57.6300000 -0.149938E+00
9 24.6000000 -0.189467E+00
10 10.1200000 0.363270E-01
11 4.2830000 0.528816E+00
12 1.8050000 0.519115E+00
13 0.2782000 -0.925695E-02
S 13
1 312400.0000000 0.430631E-05
2 46800.0000000 0.334194E-04
3 10650.0000000 0.175885E-03
4 3018.0000000 0.734340E-03
5 986.8000000 0.261775E-02
6 357.4000000 0.797852E-02
7 139.6000000 0.207940E-01
8 57.6300000 0.424446E-01
9 24.6000000 0.563436E-01
10 10.1200000 -0.127358E-01
11 4.2830000 -0.196495E+00
12 1.8050000 -0.353555E+00
13 0.2782000 0.700912E+00
S 1
1 0.6158000 1.0000000
S 1
1 0.1055000 1.0000000
S 1
1 0.0409000 1.0000000
P 7
1 504.9000000 0.233728E-02
2 119.4000000 0.185410E-01
3 37.9600000 0.849693E-01
4 13.9500000 0.244615E+00
5 5.4570000 0.422766E+00
6 2.1770000 0.368439E+00
7 0.2877000 -0.379005E-02
P 7
1 504.9000000 -0.555236E-03
2 119.4000000 -0.445913E-02
3 37.9600000 -0.206350E-01
4 13.9500000 -0.617694E-01
5 5.4570000 -0.108924E+00
6 2.1770000 -0.105599E+00
7 0.2877000 0.576981E+00
P 1
1 0.8010000 1.0000000
P 1
1 0.0971400 1.0000000
P 1
1 0.0307000 1.0000000
D 1
1 3.1200000 1.0000000
D 1
1 0.6480000 1.0000000
D 1
1 0.2180000 1.0000000
D 1
1 0.0775000 1.0000000
F 1
1 0.4520000 1.0000000
F 1
1 0.1650000 1.0000000
SULFUR
S 13
1 374100.0000000 0.542140E-04
2 56050.0000000 0.420855E-03
3 12760.0000000 0.220698E-02
4 3615.0000000 0.919258E-02
5 1183.0000000 0.321123E-01
6 428.8000000 0.946683E-01
7 167.8000000 0.223630E+00
8 69.4700000 0.374393E+00
9 29.8400000 0.329108E+00
10 12.7200000 0.847038E-01
11 5.2440000 0.440851E-03
12 2.2190000 0.164827E-02
13 0.3490000 0.301306E-03
S 13
1 374100.0000000 -0.149837E-04
2 56050.0000000 -0.116198E-03
3 12760.0000000 -0.611583E-03
4 3615.0000000 -0.255370E-02
5 1183.0000000 -0.908708E-02
6 428.8000000 -0.277045E-01
7 167.8000000 -0.720020E-01
8 69.4700000 -0.146439E+00
9 29.8400000 -0.195150E+00
10 12.7200000 0.819193E-02
11 5.2440000 0.516601E+00
12 2.2190000 0.542178E+00
13 0.3490000 -0.918072E-02
S 13
1 374100.0000000 0.435066E-05
2 56050.0000000 0.337140E-04
3 12760.0000000 0.177674E-03
4 3615.0000000 0.741116E-03
5 1183.0000000 0.264591E-02
6 428.8000000 0.807487E-02
7 167.8000000 0.212276E-01
8 69.4700000 0.438323E-01
9 29.8400000 0.612716E-01
10 12.7200000 -0.361510E-02
11 5.2440000 -0.204510E+00
12 2.2190000 -0.381871E+00
13 0.3490000 0.714147E+00
S 1
1 0.7767000 1.0000000
S 1
1 0.1322000 1.0000000
S 1
1 0.0497000 1.0000000
P 7
1 574.4000000 0.242264E-02
2 135.8000000 0.192796E-01
3 43.1900000 0.885401E-01
4 15.8700000 0.254654E+00
5 6.2080000 0.433984E+00
6 2.4830000 0.354953E+00
7 0.3229000 -0.502977E-02
P 7
1 574.4000000 -0.620102E-03
2 135.8000000 -0.493882E-02
3 43.1900000 -0.232647E-01
4 15.8700000 -0.685195E-01
5 6.2080000 -0.123896E+00
6 2.4830000 -0.969499E-01
7 0.3229000 0.569394E+00
P 1
1 0.8688000 1.0000000
P 1
1 0.1098000 1.0000000
P 1
1 0.0351000 1.0000000
D 1
1 3.7560000 1.0000000
D 1
1 0.8120000 1.0000000
D 1
1 0.2730000 1.0000000
D 1
1 0.1010000 1.0000000
F 1
1 0.5570000 1.0000000
F 1
1 0.2180000 1.0000000
CHLORINE
S 13
1 456100.0000000 0.492970E-04
2 68330.0000000 0.383029E-03
3 15550.0000000 0.200854E-02
4 4405.0000000 0.838558E-02
5 1439.0000000 0.294703E-01
6 520.4000000 0.878325E-01
7 203.1000000 0.211473E+00
8 83.9600000 0.365364E+00
9 36.2000000 0.340884E+00
10 15.8300000 0.102133E+00
11 6.3340000 0.311675E-02
12 2.6940000 0.105751E-02
13 0.4313000 0.156136E-03
S 13
1 456100.0000000 -0.138304E-04
2 68330.0000000 -0.107279E-03
3 15550.0000000 -0.565083E-03
4 4405.0000000 -0.236135E-02
5 1439.0000000 -0.845886E-02
6 520.4000000 -0.259638E-01
7 203.1000000 -0.686362E-01
8 83.9600000 -0.141874E+00
9 36.2000000 -0.199319E+00
10 15.8300000 -0.195662E-01
11 6.3340000 0.499741E+00
12 2.6940000 0.563736E+00
13 0.4313000 -0.835091E-02
S 13
1 456100.0000000 0.418546E-05
2 68330.0000000 0.324395E-04
3 15550.0000000 0.171105E-03
4 4405.0000000 0.714176E-03
5 1439.0000000 0.256705E-02
6 520.4000000 0.788552E-02
7 203.1000000 0.210867E-01
8 83.9600000 0.442264E-01
9 36.2000000 0.651670E-01
10 15.8300000 0.603012E-02
11 6.3340000 -0.206495E+00
12 2.6940000 -0.405871E+00
13 0.4313000 0.725661E+00
S 1
1 0.9768000 1.0000000
S 1
1 0.1625000 1.0000000
S 1
1 0.0591000 1.0000000
P 7
1 663.3000000 0.240448E-02
2 156.8000000 0.192148E-01
3 49.9800000 0.885097E-01
4 18.4200000 0.256020E+00
5 7.2400000 0.436927E+00
6 2.9220000 0.350334E+00
7 0.3818000 -0.458423E-02
P 7
1 663.3000000 -0.652145E-03
2 156.8000000 -0.519445E-02
3 49.9800000 -0.246938E-01
4 18.4200000 -0.728167E-01
5 7.2400000 -0.134030E+00
6 2.9220000 -0.947742E-01
7 0.3818000 0.564667E+00
P 1
1 1.0220000 1.0000000
P 1
1 0.1301000 1.0000000
P 1
1 0.0419000 1.0000000
D 1
1 4.6100000 1.0000000
D 1
1 1.0110000 1.0000000
D 1
1 0.3390000 1.0000000
D 1
1 0.1300000 1.0000000
F 1
1 0.7060000 1.0000000
F 1
1 0.3120000 1.0000000
ARGON
S 13
1 545000.0000000 0.455828E-04
2 81640.0000000 0.354108E-03
3 18580.0000000 0.185797E-02
4 5261.0000000 0.776851E-02
5 1717.0000000 0.274232E-01
6 619.9000000 0.823836E-01
7 241.6000000 0.201230E+00
8 99.7900000 0.356781E+00
9 43.1500000 0.349563E+00
10 19.1400000 0.118266E+00
11 7.4880000 0.560190E-02
12 3.2050000 0.483473E-03
13 0.5204000 0.292025E-04
S 13
1 545000.0000000 -0.129551E-04
2 81640.0000000 -0.100428E-03
3 18580.0000000 -0.529583E-03
4 5261.0000000 -0.221396E-02
5 1717.0000000 -0.796845E-02
6 619.9000000 -0.245803E-01
7 241.6000000 -0.657798E-01
8 99.7900000 -0.137942E+00
9 43.1500000 -0.201630E+00
10 19.1400000 -0.412834E-01
11 7.4880000 0.484680E+00
12 3.2050000 0.579224E+00
13 0.5204000 -0.727553E-02
S 13
1 545000.0000000 0.404990E-05
2 81640.0000000 0.313691E-04
3 18580.0000000 0.165646E-03
4 5261.0000000 0.691662E-03
5 1717.0000000 0.249790E-02
6 619.9000000 0.771074E-02
7 241.6000000 0.208714E-01
8 99.7900000 0.443965E-01
9 43.1500000 0.680224E-01
10 19.1400000 0.141350E-01
11 7.4880000 -0.207489E+00
12 3.2050000 -0.425045E+00
13 0.5204000 0.733627E+00
S 1
1 1.1960000 1.0000000
S 1
1 0.1954000 1.0000000
S 1
1 0.0685000 1.0000000
P 7
1 761.8000000 0.236976E-02
2 180.2000000 0.190199E-01
3 57.5000000 0.880807E-01
4 21.2400000 0.256377E+00
5 8.3880000 0.438711E+00
6 3.4160000 0.347569E+00
7 0.4523000 -0.523882E-02
P 7
1 761.8000000 -0.667211E-03
2 180.2000000 -0.532717E-02
3 57.5000000 -0.255494E-01
4 21.2400000 -0.757197E-01
5 8.3880000 -0.141133E+00
6 3.4160000 -0.932768E-01
7 0.4523000 0.562450E+00
P 1
1 1.2060000 1.0000000
P 1
1 0.1545000 1.0000000
P 1
1 0.0487000 1.0000000
D 1
1 5.5510000 1.0000000
D 1
1 1.2350000 1.0000000
D 1
1 0.4120000 1.0000000
D 1
1 0.1550000 1.0000000
F 1
1 0.8900000 1.0000000
F 1
1 0.4060000 1.0000000

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basis/aug-cc-pvdz_ecp_bfd
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@ -1,804 +0,0 @@
ARSENIC
S 9
1 0.079412 0.192043
2 0.178687 0.611682
3 0.402068 0.439261
4 0.904702 -0.110280
5 2.035691 -0.394179
6 4.580555 0.145632
7 10.306811 -0.021379
8 23.191593 0.003205
9 52.183937 -0.000469
S 1
1 0.051480 1.000000
P 9
1 0.050626 0.105058
2 0.108692 0.361819
3 0.233354 0.452107
4 0.500995 0.231243
5 1.075603 -0.009549
6 2.309248 -0.121767
7 4.957802 0.028648
8 10.644071 -0.002941
9 22.852115 0.000293
P 1
1 0.095623 1.000000
D 1
1 0.297652 1.000000
S 1
1 0.0411520 1.0000000
P 1
1 0.0312680 1.0000000
D 1
1 0.1078000 1.0000000
LITHIUM
S 9
1 0.010125 0.007841
2 0.023437 0.258118
3 0.054251 0.423307
4 0.125581 0.167825
5 0.290697 -0.068332
6 0.672909 -0.119269
7 1.557659 0.007736
8 3.605689 0.003630
9 8.346494 -0.000646
S 1
1 0.103721 1.000000
P 9
1 0.018300 -0.005906
2 0.031699 -0.031422
3 0.054908 -0.043628
4 0.095111 -0.016781
5 0.164751 -0.078594
6 0.285379 0.015562
7 0.494330 -0.030830
8 0.856273 0.006185
9 1.483225 -0.008621
P 1
1 0.070391 1.000000
D 1
1 0.110720 1.000000
S 1
1 0.0086400 1.0000000
P 1
1 0.0057900 1.0000000
D 1
1 0.0725000 1.0000000
GERMANIUM
S 9
1 0.066287 0.213230
2 0.150128 0.605570
3 0.340013 0.413442
4 0.770064 -0.106356
5 1.744049 -0.364579
6 3.949940 0.127448
7 8.945864 -0.017166
8 20.260687 0.002454
9 45.886614 -0.000355
S 1
1 0.043781 1.000000
P 9
1 0.036511 0.098680
2 0.080524 0.372290
3 0.177593 0.443836
4 0.391677 0.232585
5 0.863832 0.000058
6 1.905157 -0.108282
7 4.201772 0.021894
8 9.266892 -0.001911
9 20.437873 0.000181
P 1
1 0.074726 1.000000
D 1
1 0.234278 1.000000
S 1
1 0.0339610 1.0000000
P 1
1 0.0239450 1.0000000
D 1
1 0.0771000 1.0000000
NEON
S 9
1 0.205835 0.057514
2 0.391384 0.215776
3 0.744196 0.374799
4 1.415048 0.326313
5 2.690638 0.166383
6 5.116103 -0.039149
7 9.727994 -0.085909
8 18.497256 0.006816
9 35.171534 0.000206
S 1
1 0.455383 1.000000
P 9
1 0.121772 0.029943
2 0.238248 0.114200
3 0.466136 0.219618
4 0.912002 0.268864
5 1.784344 0.256932
6 3.491095 0.191378
7 6.830378 0.112176
8 13.363732 0.063317
9 26.146332 0.008057
P 1
1 0.472224 1.000000
D 1
1 2.371533 1.000000
S 1
1 0.1230000 1.0000000
P 1
1 0.1064000 1.0000000
D 1
1 0.6310000 1.0000000
BORON
S 9
1 0.040569 0.032031
2 0.081044 0.243317
3 0.161898 0.434636
4 0.323418 0.329581
5 0.646080 0.111875
6 1.290648 -0.078699
7 2.578276 -0.098781
8 5.150520 0.016164
9 10.288990 -0.000016
S 1
1 0.082513 1.000000
P 9
1 0.029207 0.019909
2 0.058408 0.141775
3 0.116803 0.294463
4 0.233582 0.309028
5 0.467115 0.236378
6 0.934132 0.131317
7 1.868068 0.066454
8 3.735743 0.021248
9 7.470701 0.002837
P 1
1 0.086803 1.000000
D 1
1 0.349879 1.000000
S 1
1 0.0310500 1.0000000
P 1
1 0.0237800 1.0000000
D 1
1 0.0904000 1.0000000
GALLIUM
S 9
1 0.054628 0.253171
2 0.123743 0.598295
3 0.280299 0.356909
4 0.634926 -0.056544
5 1.438218 -0.411266
6 3.257814 0.156079
7 7.379514 -0.025142
8 16.715879 0.004089
9 37.864367 -0.000622
S 1
1 0.031898 1.000000
P 9
1 0.029207 0.759400
2 0.064420 -0.022059
3 0.142086 0.368252
4 0.313389 0.051142
5 0.691221 0.036655
6 1.524577 -0.078589
7 3.362652 0.017781
8 7.416764 -0.002498
9 16.358632 0.000386
P 1
1 0.027155 1.000000
D 1
1 0.182311 1.000000
S 1
1 0.0243480 1.0000000
P 1
1 0.0151640 1.0000000
D 1
1 0.0537000 1.0000000
ALUMINUM
S 9
1 0.045518 0.206193
2 0.100308 0.559887
3 0.221051 0.407852
4 0.487132 -0.041098
5 1.073500 -0.238652
6 2.365686 0.038132
7 5.213294 -0.003935
8 11.488606 0.000470
9 25.317597 -0.000014
S 1
1 0.044024 1.000000
P 9
1 0.014848 0.009932
2 0.030967 0.160212
3 0.064586 0.389171
4 0.134700 0.373235
5 0.280932 0.195800
6 0.585913 0.022947
7 1.221985 -0.053293
8 2.548578 0.004846
9 5.315330 -0.000726
P 1
1 0.206631 1.000000
D 1
1 0.193079 1.000000
S 1
1 0.0231000 1.0000000
P 1
1 0.0153000 1.0000000
D 1
1 0.0535000 1.0000000
MAGNESIUM
S 9
1 0.030975 0.165290
2 0.062959 0.506272
3 0.127970 0.333197
4 0.260111 0.057482
5 0.528700 -0.137614
6 1.074630 -0.135378
7 2.184285 0.048310
8 4.439759 -0.005312
9 9.024217 0.000465
S 1
1 0.162370 1.000000
P 9
1 0.047055 1.502038
2 0.083253 -1.433944
3 0.147298 1.318987
4 0.260611 -0.741124
5 0.461094 0.436300
6 0.815803 -0.243798
7 1.443383 0.086774
8 2.553745 -0.028677
9 4.518286 0.006085
P 1
1 0.121683 1.000000
D 1
1 0.135526 1.000000
S 1
1 0.0148800 1.0000000
P 1
1 0.0093500 1.0000000
D 1
1 0.0595000 1.0000000
NITROGEN
S 9
1 0.098869 0.067266
2 0.211443 0.334290
3 0.452197 0.454257
4 0.967080 0.267861
5 2.068221 0.000248
6 4.423150 -0.132606
7 9.459462 0.014437
8 20.230246 0.000359
9 43.264919 -0.000094
S 1
1 0.175123 1.000000
P 9
1 0.073234 0.035758
2 0.145867 0.153945
3 0.290535 0.277656
4 0.578683 0.297676
5 1.152612 0.234403
6 2.295756 0.140321
7 4.572652 0.067219
8 9.107739 0.031594
9 18.140657 0.003301
P 1
1 0.223042 1.000000
D 1
1 0.832058 1.000000
S 1
1 0.0612400 1.0000000
P 1
1 0.0561100 1.0000000
D 1
1 0.2300000 1.0000000
BROMINE
S 9
1 0.114626 0.199832
2 0.253024 0.605806
3 0.558520 0.486414
4 1.232866 -0.208964
5 2.721403 -0.328448
6 6.007171 0.118471
7 13.260109 -0.013112
8 29.270100 0.001206
9 64.610234 -0.000121
S 1
1 0.074712 1.000000
P 9
1 0.067990 0.107992
2 0.145507 0.331860
3 0.311403 0.442871
4 0.666441 0.283256
5 1.426267 -0.026045
6 3.052389 -0.111323
7 6.532494 0.021712
8 13.980353 -0.001188
9 29.919703 0.000022
P 1
1 0.129654 1.000000
D 1
1 0.417296 1.000000
S 1
1 0.0569460 1.0000000
P 1
1 0.0410490 1.0000000
D 1
1 0.1719000 1.0000000
FLUORINE
S 9
1 0.172723 0.070240
2 0.364875 0.311088
3 0.770795 0.444675
4 1.628295 0.287011
5 3.439757 0.018759
6 7.266451 -0.128608
7 15.350300 0.009104
8 32.427348 0.000810
9 68.502433 -0.000133
S 1
1 0.344569 1.000000
P 9
1 0.101001 0.035321
2 0.204414 0.136924
3 0.413707 0.249353
4 0.837289 0.286620
5 1.694565 0.254541
6 3.429580 0.169572
7 6.941026 0.088542
8 14.047737 0.039843
9 28.430799 0.003378
P 1
1 0.364831 1.000000
D 1
1 1.722479 1.000000
S 1
1 0.0986300 1.0000000
P 1
1 0.0850200 1.0000000
D 1
1 0.4640000 1.0000000
CHLORINE
S 9
1 0.119944 0.148917
2 0.257348 0.503616
3 0.552157 0.523995
4 1.184691 0.013612
5 2.541836 -0.328846
6 5.453681 0.056309
7 11.701243 -0.001301
8 25.105812 -0.000294
9 53.866226 0.000076
S 1
1 0.120667 1.000000
P 9
1 0.074374 0.084925
2 0.155084 0.270658
3 0.323378 0.396022
4 0.674303 0.324325
5 1.406043 0.100661
6 2.931855 -0.069802
7 6.113450 -0.000951
8 12.747651 0.001501
9 26.581165 -0.000249
P 1
1 0.168333 1.000000
D 1
1 0.651071 1.000000
S 1
1 0.0608000 1.0000000
P 1
1 0.0466000 1.0000000
D 1
1 0.1960000 1.0000000
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.127852 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.149161 1.000000
D 1
1 0.561160 1.000000
S 1
1 0.0469000 1.0000000
P 1
1 0.0404100 1.0000000
D 1
1 0.1510000 1.0000000
OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 0.258551 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.267865 1.000000
D 1
1 1.232753 1.000000
S 1
1 0.0789600 1.0000000
P 1
1 0.0685600 1.0000000
D 1
1 0.3320000 1.0000000
KRYPTON
S 9
1 0.129911 0.183453
2 0.282220 0.596016
3 0.613098 0.506410
4 1.331901 -0.150926
5 2.893437 -0.423611
6 6.285735 0.162644
7 13.655203 -0.023284
8 29.664719 0.003157
9 64.443973 -0.000422
S 1
1 0.634619 1.000000
P 9
1 0.079314 0.096705
2 0.167216 0.312567
3 0.352539 0.448237
4 0.743252 0.298640
5 1.566988 -0.003641
6 3.303659 -0.138798
7 6.965055 0.029989
8 14.684325 -0.002578
9 30.958748 0.000205
P 1
1 0.149902 1.000000
D 1
1 0.487932 1.000000
S 1
1 0.0651450 1.0000000
P 1
1 0.0466060 1.0000000
D 1
1 0.2155000 1.0000000
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.170483 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
S 1
1 0.0297400 1.0000000
P 1
1 0.1410000 1.0000000
PHOSPHORUS
S 9
1 0.074718 0.140225
2 0.160834 0.506746
3 0.346202 0.499893
4 0.745215 0.037301
5 1.604109 -0.284591
6 3.452917 0.024766
7 7.432561 0.001798
8 15.998924 -0.000314
9 34.438408 0.000088
S 1
1 0.077260 1.000000
P 9
1 0.050242 0.072095
2 0.102391 0.278735
3 0.208669 0.411034
4 0.425256 0.304724
5 0.866651 0.091727
6 1.766191 -0.057060
7 3.599410 -0.005103
8 7.335418 0.000328
9 14.949217 -0.000046
P 1
1 0.113433 1.000000
D 1
1 0.390944 1.000000
S 1
1 0.0417000 1.0000000
P 1
1 0.0343000 1.0000000
D 1
1 0.1130000 1.0000000
SILICON
S 9
1 0.059887 0.167492
2 0.130108 0.532550
3 0.282668 0.464290
4 0.614115 -0.002322
5 1.334205 -0.268234
6 2.898645 0.031921
7 6.297493 -0.000106
8 13.681707 -0.000145
9 29.724387 0.000067
S 1
1 0.059803 1.000000
P 9
1 0.036525 0.078761
2 0.076137 0.308331
3 0.158712 0.417773
4 0.330843 0.281676
5 0.689658 0.069876
6 1.437625 -0.056306
7 2.996797 0.000744
8 6.246966 -0.000259
9 13.022097 -0.000022
P 1
1 0.081570 1.000000
D 1
1 0.283626 1.000000
S 1
1 0.0332000 1.0000000
P 1
1 0.0250000 1.0000000
D 1
1 0.0823000 1.0000000
ARGON
S 9
1 0.147347 0.155473
2 0.312164 0.494617
3 0.661339 0.526705
4 1.401090 0.021986
5 2.968301 -0.338533
6 6.288539 0.056023
7 13.322677 -0.000115
8 28.224956 -0.000595
9 59.796402 0.000127
S 1
1 0.147526 1.000000
P 9
1 0.090580 0.079101
2 0.188085 0.260718
3 0.390548 0.395065
4 0.810953 0.334954
5 1.683902 0.107462
6 3.496535 -0.073657
7 7.260371 -0.001407
8 15.075781 0.001710
9 31.304069 -0.000275
P 1
1 0.211798 1.000000
D 1
1 0.810888 1.000000
S 1
1 0.0709000 1.0000000
P 1
1 0.0533000 1.0000000
D 1
1 0.2400000 1.0000000
SODIUM
S 9
1 0.013061 0.200118
2 0.030041 0.467652
3 0.069092 0.227738
4 0.158908 -0.061581
5 0.365481 -0.137533
6 0.840589 0.003323
7 1.933315 0.003741
8 4.446533 -0.001117
9 10.226816 0.000244
S 1
1 0.865135 1.000000
P 9
1 0.002593 -0.002840
2 0.006741 0.005340
3 0.017525 -0.025936
4 0.045563 -0.053466
5 0.118461 -0.053691
6 0.307987 0.014439
7 0.800738 0.006199
8 2.081847 -0.001026
9 5.412617 0.000168
P 1
1 0.106025 1.000000
D 1
1 0.050790 1.000000
S 1
1 0.0072500 1.0000000
P 1
1 0.0063300 1.0000000
D 1
1 0.0468000 1.0000000
BERYLLIUM
S 9
1 0.030068 0.025105
2 0.054002 0.178890
3 0.096986 0.263939
4 0.174186 0.435946
5 0.312836 -0.008188
6 0.561850 0.049509
7 1.009077 -0.114576
8 1.812290 -0.067207
9 3.254852 0.017250
S 1
1 0.239392 1.000000
P 9
1 0.015064 0.735052
2 0.028584 -0.476214
3 0.054236 0.564806
4 0.102911 -0.108575
5 0.195269 0.233862
6 0.370513 -0.009003
7 0.703030 0.067510
8 1.333967 -0.002868
9 2.531139 0.017869
P 1
1 0.222969 1.000000
D 1
1 0.217340 1.000000
S 1
1 0.0187700 1.0000000
P 1
1 0.0085000 1.0000000
D 1
1 0.0740000 1.0000000
SELENIUM
S 9
1 0.096883 0.200965
2 0.217674 0.615093
3 0.489067 0.462636
4 1.098828 -0.204179
5 2.468828 -0.307584
6 5.546920 0.109895
7 12.462726 -0.012288
8 28.001040 0.001205
9 62.912258 -0.000132
S 1
1 0.062467 1.000000
P 9
1 0.056147 0.073504
2 0.122259 0.334692
3 0.266220 0.473323
4 0.579694 0.276571
5 1.262286 -0.032356
6 2.748631 -0.103709
7 5.985152 0.020181
8 13.032685 -0.001095
9 28.378708 0.000019
P 1
1 0.107381 1.000000
D 1
1 0.348649 1.000000
S 1
1 0.0487470 1.0000000
P 1
1 0.0354920 1.0000000
D 1
1 0.1283000 1.0000000
SULFUR
S 9
1 0.095120 0.140074
2 0.202385 0.490942
3 0.430611 0.515297
4 0.916203 0.050320
5 1.949388 -0.298908
6 4.147674 0.019827
7 8.824926 0.007266
8 18.776623 -0.001602
9 39.950656 0.000271
S 1
1 0.098454 1.000000
P 9
1 0.057087 0.081938
2 0.115901 0.251826
3 0.235305 0.376344
4 0.477723 0.320902
5 0.969889 0.143779
6 1.969099 -0.045543
7 3.997726 -0.017191
8 8.116307 0.002580
9 16.477979 -0.000222
P 1
1 0.128926 1.000000
D 1
1 0.514135 1.000000
S 1
1 0.0507000 1.0000000
P 1
1 0.0399000 1.0000000
D 1
1 0.1520000 1.0000000
HELIUM
S 9
1 0.077786 0.012425
2 0.161528 0.128251
3 0.335425 0.282221
4 0.696535 0.292427
5 1.446408 0.215025
6 3.003576 0.125450
7 6.237154 0.064912
8 12.951926 0.038892
9 26.895662 0.002531
S 1
1 0.321750 1.000000
P 8
1 0.228528 -0.000116
2 0.422019 2.116950
3 0.779333 -2.182954
4 1.439180 1.545850
5 2.657706 -0.879477
6 4.907934 0.469710
7 9.063386 -0.224631
8 16.737180 0.098422
S 1
1 0.0725500 1.0000000
P 1
1 0.2473000 1.0000000

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@ -1,988 +0,0 @@
LITHIUM
S 9
1 0.010125 0.007841
2 0.023437 0.258118
3 0.054251 0.423307
4 0.125581 0.167825
5 0.290697 -0.068332
6 0.672909 -0.119269
7 1.557659 0.007736
8 3.605689 0.003630
9 8.346494 -0.000646
S 1
1 0.024834 1.000000
S 1
1 0.109770 1.000000
S 1
1 0.519693 1.000000
P 9
1 0.018300 -0.005906
2 0.031699 -0.031422
3 0.054908 -0.043628
4 0.095111 -0.016781
5 0.164751 -0.078594
6 0.285379 0.015562
7 0.494330 -0.030830
8 0.856273 0.006185
9 1.483225 -0.008621
P 1
1 0.070662 1.000000
P 1
1 0.115823 1.000000
P 1
1 0.207505 1.000000
D 1
1 0.029817 1.000000
D 1
1 0.089353 1.000000
D 1
1 0.214990 1.000000
F 1
1 0.099930 1.000000
F 1
1 0.240323 1.000000
G 1
1 0.199570 1.000000
S 1
1 0.0063600 1.0000000
P 1
1 0.0075600 1.0000000
D 1
1 0.0266000 1.0000000
F 1
1 0.0552000 1.0000000
G 1
1 0.1050000 1.0000000
NEON
S 9
1 0.205835 0.057514
2 0.391384 0.215776
3 0.744196 0.374799
4 1.415048 0.326313
5 2.690638 0.166383
6 5.116103 -0.039149
7 9.727994 -0.085909
8 18.497256 0.006816
9 35.171534 0.000206
S 1
1 0.399186 1.000000
S 1
1 1.658402 1.000000
S 1
1 2.261159 1.000000
P 9
1 0.121772 0.029943
2 0.238248 0.114200
3 0.466136 0.219618
4 0.912002 0.268864
5 1.784344 0.256932
6 3.491095 0.191378
7 6.830378 0.112176
8 13.363732 0.063317
9 26.146332 0.008057
P 1
1 0.245215 1.000000
P 1
1 0.757342 1.000000
P 1
1 1.938376 1.000000
D 1
1 0.738131 1.000000
D 1
1 2.188751 1.000000
D 1
1 6.170224 1.000000
F 1
1 1.589986 1.000000
F 1
1 4.849402 1.000000
G 1
1 3.228793 1.000000
S 1
1 0.1054000 1.0000000
P 1
1 0.0817800 1.0000000
D 1
1 0.2730000 1.0000000
F 1
1 0.6890000 1.0000000
G 1
1 1.2240000 1.0000000
BORON
S 9
1 0.040569 0.032031
2 0.081044 0.243317
3 0.161898 0.434636
4 0.323418 0.329581
5 0.646080 0.111875
6 1.290648 -0.078699
7 2.578276 -0.098781
8 5.150520 0.016164
9 10.288990 -0.000016
S 1
1 0.082968 1.000000
S 1
1 0.305133 1.000000
S 1
1 0.422217 1.000000
P 9
1 0.029207 0.019909
2 0.058408 0.141775
3 0.116803 0.294463
4 0.233582 0.309028
5 0.467115 0.236378
6 0.934132 0.131317
7 1.868068 0.066454
8 3.735743 0.021248
9 7.470701 0.002837
P 1
1 0.066445 1.000000
P 1
1 0.196614 1.000000
P 1
1 0.447031 1.000000
D 1
1 0.149100 1.000000
D 1
1 0.410733 1.000000
D 1
1 1.142614 1.000000
F 1
1 0.315902 1.000000
F 1
1 0.870011 1.000000
G 1
1 0.710746 1.000000
S 1
1 0.0272100 1.0000000
P 1
1 0.0187800 1.0000000
D 1
1 0.0466000 1.0000000
F 1
1 0.1130000 1.0000000
G 1
1 0.2730000 1.0000000
ALUMINUM
S 9
1 0.045518 0.206193
2 0.100308 0.559887
3 0.221051 0.407852
4 0.487132 -0.041098
5 1.073500 -0.238652
6 2.365686 0.038132
7 5.213294 -0.003935
8 11.488606 0.000470
9 25.317597 -0.000014
S 1
1 0.058688 1.000000
S 1
1 0.150215 1.000000
S 1
1 0.324193 1.000000
P 9
1 0.014848 0.009932
2 0.030967 0.160212
3 0.064586 0.389171
4 0.134700 0.373235
5 0.280932 0.195800
6 0.585913 0.022947
7 1.221985 -0.053293
8 2.548578 0.004846
9 5.315330 -0.000726
P 1
1 0.034866 1.000000
P 1
1 0.403929 1.000000
P 1
1 0.084117 1.000000
D 1
1 0.092392 1.000000
D 1
1 0.245212 1.000000
D 1
1 0.726318 1.000000
F 1
1 0.160909 1.000000
F 1
1 0.409285 1.000000
G 1
1 0.352027 1.000000
S 1
1 0.0183000 1.0000000
P 1
1 0.0121000 1.0000000
D 1
1 0.0282000 1.0000000
F 1
1 0.0582000 1.0000000
G 1
1 0.1530000 1.0000000
MAGNESIUM
S 9
1 0.030975 0.165290
2 0.062959 0.506272
3 0.127970 0.333197
4 0.260111 0.057482
5 0.528700 -0.137614
6 1.074630 -0.135378
7 2.184285 0.048310
8 4.439759 -0.005312
9 9.024217 0.000465
S 1
1 0.023378 1.000000
S 1
1 0.188141 1.000000
S 1
1 0.616205 1.000000
P 9
1 0.047055 1.502038
2 0.083253 -1.433944
3 0.147298 1.318987
4 0.260611 -0.741124
5 0.461094 0.436300
6 0.815803 -0.243798
7 1.443383 0.086774
8 2.553745 -0.028677
9 4.518286 0.006085
P 1
1 0.089167 1.000000
P 1
1 0.209210 1.000000
P 1
1 0.846859 1.000000
D 1
1 0.095526 1.000000
D 1
1 0.734089 1.000000
D 1
1 0.233222 1.000000
F 1
1 0.127025 1.000000
F 1
1 0.304907 1.000000
G 1
1 0.192272 1.000000
S 1
1 0.0123900 1.0000000
P 1
1 0.0070600 1.0000000
D 1
1 0.0382000 1.0000000
F 1
1 0.0700000 1.0000000
G 1
1 0.1480000 1.0000000
NITROGEN
S 9
1 0.098869 0.067266
2 0.211443 0.334290
3 0.452197 0.454257
4 0.967080 0.267861
5 2.068221 0.000248
6 4.423150 -0.132606
7 9.459462 0.014437
8 20.230246 0.000359
9 43.264919 -0.000094
S 1
1 0.135764 1.000000
S 1
1 0.310826 1.000000
S 1
1 1.625001 1.000000
P 9
1 0.073234 0.035758
2 0.145867 0.153945
3 0.290535 0.277656
4 0.578683 0.297676
5 1.152612 0.234403
6 2.295756 0.140321
7 4.572652 0.067219
8 9.107739 0.031594
9 18.140657 0.003301
P 1
1 0.140736 1.000000
P 1
1 0.413103 1.000000
P 1
1 1.020750 1.000000
D 1
1 0.346233 1.000000
D 1
1 1.009895 1.000000
D 1
1 3.028459 1.000000
F 1
1 0.691129 1.000000
F 1
1 2.024747 1.000000
G 1
1 1.357512 1.000000
S 1
1 0.0546400 1.0000000
P 1
1 0.0440200 1.0000000
D 1
1 0.1110000 1.0000000
F 1
1 0.2450000 1.0000000
G 1
1 0.5590000 1.0000000
FLUORINE
S 9
1 0.172723 0.070240
2 0.364875 0.311088
3 0.770795 0.444675
4 1.628295 0.287011
5 3.439757 0.018759
6 7.266451 -0.128608
7 15.350300 0.009104
8 32.427348 0.000810
9 68.502433 -0.000133
S 1
1 0.294345 1.000000
S 1
1 1.048013 1.000000
S 1
1 1.705653 1.000000
P 9
1 0.101001 0.035321
2 0.204414 0.136924
3 0.413707 0.249353
4 0.837289 0.286620
5 1.694565 0.254541
6 3.429580 0.169572
7 6.941026 0.088542
8 14.047737 0.039843
9 28.430799 0.003378
P 1
1 0.205806 1.000000
P 1
1 0.647240 1.000000
P 1
1 1.650688 1.000000
D 1
1 0.587354 1.000000
D 1
1 1.724392 1.000000
D 1
1 4.998085 1.000000
F 1
1 1.178147 1.000000
F 1
1 3.694285 1.000000
G 1
1 2.406583 1.000000
S 1
1 0.0859400 1.0000000
P 1
1 0.0656800 1.0000000
D 1
1 0.2070000 1.0000000
F 1
1 0.4600000 1.0000000
G 1
1 0.9240000 1.0000000
CHLORINE
S 9
1 0.119944 0.148917
2 0.257348 0.503616
3 0.552157 0.523995
4 1.184691 0.013612
5 2.541836 -0.328846
6 5.453681 0.056309
7 11.701243 -0.001301
8 25.105812 -0.000294
9 53.866226 0.000076
S 1
1 0.161594 1.000000
S 1
1 0.440111 1.000000
S 1
1 0.848928 1.000000
P 9
1 0.074374 0.084925
2 0.155084 0.270658
3 0.323378 0.396022
4 0.674303 0.324325
5 1.406043 0.100661
6 2.931855 -0.069802
7 6.113450 -0.000951
8 12.747651 0.001501
9 26.581165 -0.000249
P 1
1 0.111309 1.000000
P 1
1 1.286881 1.000000
P 1
1 0.289403 1.000000
D 1
1 0.253063 1.000000
D 1
1 0.642589 1.000000
D 1
1 1.654717 1.000000
F 1
1 0.448175 1.000000
F 1
1 1.189807 1.000000
G 1
1 0.848307 1.000000
S 1
1 0.0519000 1.0000000
P 1
1 0.0376000 1.0000000
D 1
1 0.0952000 1.0000000
F 1
1 0.2170000 1.0000000
G 1
1 0.3780000 1.0000000
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.109576 1.000000
S 1
1 0.846879 1.000000
S 1
1 0.269659 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.105389 1.000000
P 1
1 0.313254 1.000000
P 1
1 0.804681 1.000000
D 1
1 0.240171 1.000000
D 1
1 0.684884 1.000000
D 1
1 2.013760 1.000000
F 1
1 0.457302 1.000000
F 1
1 1.324930 1.000000
G 1
1 1.034180 1.000000
S 1
1 0.0414500 1.0000000
P 1
1 0.0321800 1.0000000
D 1
1 0.0766000 1.0000000
F 1
1 0.1870000 1.0000000
G 1
1 0.4240000 1.0000000
OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 0.224380 1.000000
S 1
1 0.843157 1.000000
S 1
1 1.351771 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.148562 1.000000
P 1
1 0.452364 1.000000
P 1
1 1.106737 1.000000
D 1
1 0.455711 1.000000
D 1
1 1.344331 1.000000
D 1
1 4.008867 1.000000
F 1
1 0.876289 1.000000
F 1
1 2.763115 1.000000
G 1
1 1.759081 1.000000
S 1
1 0.0695900 1.0000000
P 1
1 0.0534800 1.0000000
D 1
1 0.1540000 1.0000000
F 1
1 0.3240000 1.0000000
G 1
1 0.7140000 1.0000000
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.120599 1.000000
S 1
1 0.404783 1.000000
S 1
1 0.715129 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
P 1
1 0.774536 1.000000
P 1
1 0.263038 1.000000
D 1
1 2.315883 1.000000
D 1
1 0.636656 1.000000
F 1
1 1.130819 1.000000
S 1
1 0.0236300 1.0000000
P 1
1 0.0848000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 0.3600000 1.0000000
PHOSPHORUS
S 9
1 0.074718 0.140225
2 0.160834 0.506746
3 0.346202 0.499893
4 0.745215 0.037301
5 1.604109 -0.284591
6 3.452917 0.024766
7 7.432561 0.001798
8 15.998924 -0.000314
9 34.438408 0.000088
S 1
1 0.098851 1.000000
S 1
1 0.255593 1.000000
S 1
1 0.546057 1.000000
P 9
1 0.050242 0.072095
2 0.102391 0.278735
3 0.208669 0.411034
4 0.425256 0.304724
5 0.866651 0.091727
6 1.766191 -0.057060
7 3.599410 -0.005103
8 7.335418 0.000328
9 14.949217 -0.000046
P 1
1 0.074522 1.000000
P 1
1 0.764539 1.000000
P 1
1 0.182211 1.000000
D 1
1 0.186505 1.000000
D 1
1 0.502400 1.000000
D 1
1 1.576445 1.000000
F 1
1 0.280702 1.000000
F 1
1 0.719161 1.000000
G 1
1 0.599144 1.000000
S 1
1 0.0354000 1.0000000
P 1
1 0.0272000 1.0000000
D 1
1 0.0594000 1.0000000
F 1
1 0.1090000 1.0000000
G 1
1 0.2500000 1.0000000
SILICON
S 9
1 0.059887 0.167492
2 0.130108 0.532550
3 0.282668 0.464290
4 0.614115 -0.002322
5 1.334205 -0.268234
6 2.898645 0.031921
7 6.297493 -0.000106
8 13.681707 -0.000145
9 29.724387 0.000067
S 1
1 0.079900 1.000000
S 1
1 0.206024 1.000000
S 1
1 0.435017 1.000000
P 9
1 0.036525 0.078761
2 0.076137 0.308331
3 0.158712 0.417773
4 0.330843 0.281676
5 0.689658 0.069876
6 1.437625 -0.056306
7 2.996797 0.000744
8 6.246966 -0.000259
9 13.022097 -0.000022
P 1
1 0.054575 1.000000
P 1
1 0.599112 1.000000
P 1
1 0.134681 1.000000
D 1
1 0.133118 1.000000
D 1
1 0.350967 1.000000
D 1
1 1.063961 1.000000
F 1
1 0.211319 1.000000
F 1
1 0.535932 1.000000
G 1
1 0.465365 1.000000
S 1
1 0.0275000 1.0000000
P 1
1 0.0200000 1.0000000
D 1
1 0.0435000 1.0000000
F 1
1 0.0846000 1.0000000
G 1
1 0.2120000 1.0000000
ARGON
S 9
1 0.147347 0.155473
2 0.312164 0.494617
3 0.661339 0.526705
4 1.401090 0.021986
5 2.968301 -0.338533
6 6.288539 0.056023
7 13.322677 -0.000115
8 28.224956 -0.000595
9 59.796402 0.000127
S 1
1 0.196024 1.000000
S 1
1 0.540061 1.000000
S 1
1 1.020348 1.000000
P 9
1 0.090580 0.079101
2 0.188085 0.260718
3 0.390548 0.395065
4 0.810953 0.334954
5 1.683902 0.107462
6 3.496535 -0.073657
7 7.260371 -0.001407
8 15.075781 0.001710
9 31.304069 -0.000275
P 1
1 0.140701 1.000000
P 1
1 1.604300 1.000000
P 1
1 0.367738 1.000000
D 1
1 0.304103 1.000000
D 1
1 0.760464 1.000000
D 1
1 1.900944 1.000000
F 1
1 0.583628 1.000000
F 1
1 1.480507 1.000000
G 1
1 1.030824 1.000000
S 1
1 0.0610000 1.0000000
P 1
1 0.0435000 1.0000000
D 1
1 0.1160000 1.0000000
F 1
1 0.2940000 1.0000000
G 1
1 0.4590000 1.0000000
SODIUM
S 9
1 0.013061 0.200118
2 0.030041 0.467652
3 0.069092 0.227738
4 0.158908 -0.061581
5 0.365481 -0.137533
6 0.840589 0.003323
7 1.933315 0.003741
8 4.446533 -0.001117
9 10.226816 0.000244
S 1
1 0.064915 1.000000
S 1
1 1.134458 1.000000
S 1
1 0.771046 1.000000
P 9
1 0.002593 -0.002840
2 0.006741 0.005340
3 0.017525 -0.025936
4 0.045563 -0.053466
5 0.118461 -0.053691
6 0.307987 0.014439
7 0.800738 0.006199
8 2.081847 -0.001026
9 5.412617 0.000168
P 1
1 0.059662 1.000000
P 1
1 0.096714 1.000000
P 1
1 0.552976 1.000000
D 1
1 0.046917 1.000000
D 1
1 0.813868 1.000000
D 1
1 0.127780 1.000000
F 1
1 0.129992 1.000000
F 1
1 0.626429 1.000000
G 1
1 0.588778 1.000000
S 1
1 0.0050300 1.0000000
P 1
1 0.0077200 1.0000000
D 1
1 0.0210000 1.0000000
F 1
1 0.0453000 1.0000000
G 1
1 0.0866000 1.0000000
BERYLLIUM
S 9
1 0.030068 0.025105
2 0.054002 0.178890
3 0.096986 0.263939
4 0.174186 0.435946
5 0.312836 -0.008188
6 0.561850 0.049509
7 1.009077 -0.114576
8 1.812290 -0.067207
9 3.254852 0.017250
S 1
1 0.012287 1.000000
S 1
1 0.175341 1.000000
S 1
1 1.244398 1.000000
P 9
1 0.015064 0.735052
2 0.028584 -0.476214
3 0.054236 0.564806
4 0.102911 -0.108575
5 0.195269 0.233862
6 0.370513 -0.009003
7 0.703030 0.067510
8 1.333967 -0.002868
9 2.531139 0.017869
P 1
1 0.317061 1.000000
P 1
1 1.585739 1.000000
P 1
1 0.108346 1.000000
D 1
1 0.125228 1.000000
D 1
1 0.801065 1.000000
D 1
1 0.301656 1.000000
F 1
1 0.153439 1.000000
F 1
1 0.377536 1.000000
G 1
1 0.338801 1.000000
S 1
1 0.0143900 1.0000000
P 1
1 0.0065000 1.0000000
D 1
1 0.0554000 1.0000000
F 1
1 0.0930000 1.0000000
G 1
1 0.1834000 1.0000000
SULFUR
S 9
1 0.095120 0.140074
2 0.202385 0.490942
3 0.430611 0.515297
4 0.916203 0.050320
5 1.949388 -0.298908
6 4.147674 0.019827
7 8.824926 0.007266
8 18.776623 -0.001602
9 39.950656 0.000271
S 1
1 0.123759 1.000000
S 1
1 0.315587 1.000000
S 1
1 0.651905 1.000000
P 9
1 0.057087 0.081938
2 0.115901 0.251826
3 0.235305 0.376344
4 0.477723 0.320902
5 0.969889 0.143779
6 1.969099 -0.045543
7 3.997726 -0.017191
8 8.116307 0.002580
9 16.477979 -0.000222
P 1
1 0.078717 1.000000
P 1
1 0.202707 1.000000
P 1
1 0.301333 1.000000
D 1
1 0.215701 1.000000
D 1
1 0.560638 1.000000
D 1
1 1.588204 1.000000
F 1
1 0.356554 1.000000
F 1
1 0.961826 1.000000
G 1
1 0.694803 1.000000
S 1
1 0.0428000 1.0000000
P 1
1 0.0317000 1.0000000
D 1
1 0.0748000 1.0000000
F 1
1 0.1400000 1.0000000
G 1
1 0.2970000 1.0000000
HELIUM
S 9
1 0.077786 0.012425
2 0.161528 0.128251
3 0.335425 0.282221
4 0.696535 0.292427
5 1.446408 0.215025
6 3.003576 0.125450
7 6.237154 0.064912
8 12.951926 0.038892
9 26.895662 0.002531
S 1
1 0.937228 1.000000
S 1
1 1.223567 1.000000
S 1
1 0.229163 1.000000
P 8
1 0.228528 -0.000116
2 0.422019 2.116950
3 0.779333 -2.182954
4 1.439180 1.545850
5 2.657706 -0.879477
6 4.907934 0.469710
7 9.063386 -0.224631
8 16.737180 0.098422
P 1
1 3.888767 1.000000
P 1
1 1.015492 1.000000
D 1
1 0.939402 1.000000
D 1
1 3.054371 1.000000
F 1
1 1.021427 1.000000
S 1
1 0.0481900 1.0000000
P 1
1 0.1626000 1.0000000
D 1
1 0.3510000 1.0000000
F 1
1 0.6906000 1.0000000

3630
basis/aug-cc-pvqz_ecp_ccecp
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basis/aug-cc-pvqz_ecp_ncsu
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@ -1,563 +0,0 @@
GALLIUM
S 11
1 183.6812990 0.0000460
2 101.6371440 -0.0002650
3 56.2393070 0.0009720
4 31.1191320 -0.0033350
5 17.2192800 0.0135370
6 9.5280160 -0.0602290
7 5.2721770 0.1745210
8 2.9172760 -0.1409590
9 1.6142290 -0.1325860
10 0.8932080 -0.1725520
11 0.2128450 0.4708480
S 1
1 0.4934650 1.0000000
S 1
1 0.0442640 1.0000000
S 1
1 0.0976160 1.0000000
S 1
1 0.0142880 1.0000000
P 7
1 16.3427320 0.0006170
2 9.0348110 -0.0063630
3 4.9947470 0.0317160
4 2.7612640 -0.0473460
5 1.5265190 -0.0485180
6 0.8439110 -0.0000290
7 0.1428090 0.3992510
P 1
1 0.3257830 1.0000000
P 1
1 0.0274030 1.0000000
P 1
1 0.0628660 1.0000000
P 1
1 0.0086370 1.0000000
D 1
1 0.4333420 1.0000000
D 1
1 0.1885190 1.0000000
D 1
1 0.0820120 1.0000000
D 1
1 0.0290170 1.0000000
F 1
1 0.4912310 1.0000000
F 1
1 0.1774170 1.0000000
F 1
1 0.0633370 1.0000000
G 1
1 0.3969130 1.0000000
G 1
1 0.1689980 1.0000000
GERMANIUM
S 11
1 592.2227540 -0.0000190
2 299.5004840 0.0001000
3 151.4641900 -0.0003130
4 76.5988780 0.0008530
5 38.7377900 -0.0024180
6 19.5905800 0.0087550
7 9.9074010 -0.0432530
8 5.0103970 0.1713900
9 2.5338720 -0.2158420
10 1.2814360 -0.2356390
11 0.3085610 0.4601100
S 1
1 0.5804130 1.0000000
S 1
1 0.0612490 1.0000000
S 1
1 0.1385560 1.0000000
S 1
1 0.0220260 1.0000000
P 7
1 39.8392630 -0.0000910
2 19.8113590 0.0007200
3 9.8518380 -0.0055920
4 4.8991440 0.0369160
5 2.4362580 -0.0945060
6 1.2115080 -0.0406190
7 0.2001130 0.4233010
P 1
1 0.4381410 1.0000000
P 1
1 0.0394470 1.0000000
P 1
1 0.0899340 1.0000000
P 1
1 0.0142970 1.0000000
D 1
1 0.5165310 1.0000000
D 1
1 0.2347290 1.0000000
D 1
1 0.1066690 1.0000000
D 1
1 0.0435390 1.0000000
F 1
1 0.5726360 1.0000000
F 1
1 0.2202010 1.0000000
F 1
1 0.0878230 1.0000000
G 1
1 0.4633960 1.0000000
G 1
1 0.2181000 1.0000000
ARSENIC
S 11
1 496.0746690 0.0000290
2 251.7883940 -0.0000020
3 127.7980900 0.0000320
4 64.8653880 0.0002310
5 32.9231720 -0.0004030
6 16.7105340 0.0027270
7 8.4816230 -0.0190750
8 4.3049450 0.1361090
9 2.1850240 -0.2911950
10 1.1090340 -0.2076360
11 0.1284130 0.4033810
S 1
1 0.2578990 1.0000000
S 1
1 0.0624670 1.0000000
S 1
1 0.5075100 1.0000000
S 1
1 0.0304900 1.0000000
P 7
1 41.4842770 -0.0000540
2 20.4337600 0.0004690
3 10.0649830 -0.0040960
4 4.9576720 0.0352440
5 2.4419830 -0.1155690
6 1.2028380 -0.0371340
7 0.1131620 0.3909370
P 1
1 0.2455840 1.0000000
P 1
1 0.0505590 1.0000000
P 1
1 0.5249080 1.0000000
P 1
1 0.0183930 1.0000000
D 1
1 1.3218810 1.0000000
D 1
1 0.4872570 1.0000000
D 1
1 0.1796070 1.0000000
D 1
1 0.0658230 1.0000000
F 1
1 0.6876290 1.0000000
F 1
1 0.2723920 1.0000000
F 1
1 0.1091440 1.0000000
G 1
1 0.5534560 1.0000000
G 1
1 0.2340840 1.0000000
SELENIUM
S 11
1 522.2066270 0.0000120
2 268.1260450 0.0000290
3 137.6688310 -0.0000860
4 70.6858120 0.0004230
5 36.2935020 -0.0011160
6 18.6348330 0.0049530
7 9.5680210 -0.0318050
8 4.9126830 0.1821030
9 2.5224080 -0.3325320
10 1.2951260 -0.2403320
11 0.0751520 0.0818210
S 1
1 0.3134160 1.0000000
S 1
1 0.6044890 1.0000000
S 1
1 0.1564510 1.0000000
S 1
1 0.0570320 1.0000000
P 7
1 38.7220300 0.0001650
2 18.8022560 0.0001260
3 9.1298120 -0.0001570
4 4.4331630 0.0173710
5 2.1526110 -0.1135640
6 1.0452430 0.0166320
7 0.0539470 0.0868900
P 1
1 0.2546820 1.0000000
P 1
1 0.5326430 1.0000000
P 1
1 0.1191950 1.0000000
P 1
1 0.0380630 1.0000000
D 1
1 1.5318250 1.0000000
D 1
1 0.5677030 1.0000000
D 1
1 0.2103940 1.0000000
D 1
1 0.0792440 1.0000000
F 1
1 0.7744320 1.0000000
F 1
1 0.2975330 1.0000000
F 1
1 0.1277090 1.0000000
G 1
1 0.5828320 1.0000000
G 1
1 0.2694910 1.0000000
BROMINE
S 11
1 762.0066790 0.0000520
2 376.6365900 -0.0000230
3 186.1599440 0.0001490
4 92.0131660 0.0001420
5 45.4792930 0.0001820
6 22.4790230 0.0014490
7 11.1106930 -0.0118330
8 5.4916760 0.1119000
9 2.7143670 -0.2561560
10 1.3416290 -0.4007910
11 0.0901270 0.0897840
S 1
1 0.3988620 1.0000000
S 1
1 0.9528400 1.0000000
S 1
1 0.1919290 1.0000000
S 1
1 0.0708980 1.0000000
P 7
1 77.0646890 0.0000120
2 33.1900760 0.0001780
3 14.2942400 -0.0008620
4 6.1562170 0.0165350
5 2.6513480 -0.1173210
6 1.1418780 -0.0129850
7 0.0641740 0.0906150
P 1
1 0.3131070 1.0000000
P 1
1 0.1442090 1.0000000
P 1
1 0.6656170 1.0000000
P 1
1 0.0469860 1.0000000
D 1
1 0.6420240 1.0000000
D 1
1 0.3557380 1.0000000
D 1
1 0.1971100 1.0000000
D 1
1 0.1230070 1.0000000
F 1
1 0.9173490 1.0000000
F 1
1 0.3599340 1.0000000
F 1
1 0.1821610 1.0000000
G 1
1 0.6655780 1.0000000
G 1
1 0.3196180 1.0000000
INDIUM
S 11
1 260.4103720 0.0000290
2 140.3828170 -0.0000600
3 75.6779970 0.0001780
4 40.7967250 -0.0002890
5 21.9928230 0.0008310
6 11.8559580 -0.0019540
7 6.3913460 0.0082930
8 3.4454660 -0.0518320
9 1.8573920 0.2843780
10 1.0012890 -0.5640840
11 0.2006590 0.4696610
S 1
1 0.5397780 1.0000000
S 1
1 0.0408800 1.0000000
S 1
1 0.0910510 1.0000000
S 1
1 0.0143600 1.0000000
P 7
1 48.6768460 0.0000410
2 22.0983850 -0.0002010
3 10.0322570 0.0008460
4 4.5544590 -0.0048970
5 2.0676400 0.0400620
6 0.9386700 -0.1697800
7 0.1658410 0.3708640
P 1
1 0.4261390 1.0000000
P 1
1 0.0281940 1.0000000
P 1
1 0.0683640 1.0000000
P 1
1 0.0091890 1.0000000
D 1
1 0.6271790 1.0000000
D 1
1 0.2358160 1.0000000
D 1
1 0.0886660 1.0000000
D 1
1 0.0296980 1.0000000
F 1
1 0.3952170 1.0000000
F 1
1 0.1467980 1.0000000
F 1
1 0.0552910 1.0000000
G 1
1 0.3239900 1.0000000
G 1
1 0.1443600 1.0000000
TIN
S 11
1 38.4899420 0.0001220
2 24.2856410 -0.0006380
3 15.3232850 0.0025740
4 9.6683900 -0.0108040
5 6.1003740 0.0552060
6 3.8490960 -0.2612420
7 2.4286290 0.7008960
8 1.5323690 -0.6044690
9 0.9668650 -0.2359100
10 0.6100540 -0.1507990
11 0.1866400 0.5652490
S 1
1 0.3849200 1.0000000
S 1
1 0.0444900 1.0000000
S 1
1 0.0920920 1.0000000
S 1
1 0.0124370 1.0000000
P 7
1 60.2212000 0.0000420
2 27.5393180 -0.0002100
3 12.5938050 0.0009210
4 5.7591810 -0.0056980
5 2.6336890 0.0451000
6 1.2043930 -0.1728060
7 0.2244350 0.3889450
P 1
1 0.5507720 1.0000000
P 1
1 0.0396340 1.0000000
P 1
1 0.0951810 1.0000000
P 1
1 0.0146980 1.0000000
D 1
1 0.2938450 1.0000000
D 1
1 0.1610550 1.0000000
D 1
1 0.0882730 1.0000000
D 1
1 0.0444880 1.0000000
F 1
1 0.4556300 1.0000000
F 1
1 0.1767360 1.0000000
F 1
1 0.0738380 1.0000000
G 1
1 0.3591600 1.0000000
G 1
1 0.1751010 1.0000000
ANTIMONY
S 11
1 134.4073070 -0.0000050
2 78.1665010 0.0001560
3 45.4588520 -0.0006210
4 26.4372480 0.0020130
5 15.3749620 -0.0061710
6 8.9415300 0.0238200
7 5.2000750 -0.1121760
8 3.0241780 0.3682080
9 1.7587540 -0.3713390
10 1.0228290 -0.3157270
11 0.5948410 0.0000160
S 1
1 0.0598450 1.0000000
S 1
1 0.2706150 1.0000000
S 1
1 0.1285220 1.0000000
S 1
1 0.0244390 1.0000000
P 7
1 53.7217630 0.0000530
2 25.4683320 -0.0002790
3 12.0739880 0.0012910
4 5.7240180 -0.0084230
5 2.7136340 0.0629900
6 1.2864750 -0.2177580
7 0.2681730 0.4242890
P 1
1 0.6098900 1.0000000
P 1
1 0.0500490 1.0000000
P 1
1 0.1174810 1.0000000
P 1
1 0.0182360 1.0000000
D 1
1 0.8023570 1.0000000
D 1
1 0.3301090 1.0000000
D 1
1 0.1358150 1.0000000
D 1
1 0.0512360 1.0000000
F 1
1 0.5423170 1.0000000
F 1
1 0.2149260 1.0000000
F 1
1 0.0890460 1.0000000
G 1
1 0.4148900 1.0000000
G 1
1 0.1854140 1.0000000
TELLURIUM
S 12
1 356.2703560 0.0000780
2 200.2259260 -0.0001580
3 112.5280860 0.0004070
4 63.2414120 -0.0005760
5 35.5420260 0.0013890
6 19.9748170 -0.0026460
7 11.2259580 0.0089500
8 6.3090510 -0.0437500
9 3.5457220 0.1842070
10 1.9927150 -0.1940200
11 1.1199170 -0.3627430
12 0.0680180 0.1275080
S 1
1 0.3022750 1.0000000
S 1
1 0.6333530 1.0000000
S 1
1 0.1455260 1.0000000
S 1
1 0.0497320 1.0000000
P 8
1 30.8220740 0.0001610
2 17.3592880 -0.0011280
3 9.7769170 0.0062950
4 5.5064540 -0.0359990
5 3.1012880 0.1493110
6 1.7466750 -0.2489380
7 0.9837440 -0.0648310
8 0.0443650 0.0829350
P 1
1 0.1981350 1.0000000
P 1
1 0.4038890 1.0000000
P 1
1 0.0951630 1.0000000
P 1
1 0.0320360 1.0000000
D 1
1 0.9647710 1.0000000
D 1
1 0.3941280 1.0000000
D 1
1 0.1610090 1.0000000
D 1
1 0.0628290 1.0000000
F 1
1 0.5924370 1.0000000
F 1
1 0.2287610 1.0000000
F 1
1 0.1042840 1.0000000
G 1
1 0.4281190 1.0000000
G 1
1 0.2102630 1.0000000
IODINE
S 11
1 208.3634160 0.0000170
2 117.8734120 0.0000430
3 66.6822490 -0.0002200
4 37.7228610 0.0008860
5 21.3402260 -0.0029400
6 12.0723940 0.0131530
7 6.8294820 -0.0737860
8 3.8635110 0.2725530
9 2.1856300 -0.2496550
10 1.2364340 -0.4287590
11 0.0775970 0.1220050
S 1
1 0.3405190 1.0000000
S 1
1 0.6858370 1.0000000
S 1
1 0.1656200 1.0000000
S 1
1 0.0581080 1.0000000
P 7
1 9.5386090 0.0019140
2 5.9554680 -0.0213810
3 3.7183190 0.0942320
4 2.3215470 -0.0995310
5 1.4494670 -0.1457100
6 0.9049800 -0.0001730
7 0.0496780 0.0744090
P 1
1 0.2183660 1.0000000
P 1
1 0.4373980 1.0000000
P 1
1 0.1059870 1.0000000
P 1
1 0.0376530 1.0000000
D 1
1 1.0796940 1.0000000
D 1
1 0.4488510 1.0000000
D 1
1 0.1865970 1.0000000
D 1
1 0.0747970 1.0000000
F 1
1 0.7012160 1.0000000
F 1
1 0.2728500 1.0000000
F 1
1 0.1507360 1.0000000
G 1
1 0.4798740 1.0000000
G 1
1 0.2442490 1.0000000

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@ -1,466 +0,0 @@
GALLIUM
S 12
1 183.6812990 0.0000460
2 101.6371440 -0.0002650
3 56.2393070 0.0009720
4 31.1191320 -0.0033350
5 17.2192800 0.0135370
6 9.5280160 -0.0602290
7 5.2721770 0.1745210
8 2.9172760 -0.1409590
9 1.6142290 -0.1325860
10 0.8932080 -0.1725520
11 0.4934650 0.0809420
12 0.0442640 0.1400920
S 1
1 0.2128450 1.0000000
S 1
1 0.0976160 1.0000000
S 1
1 0.0287480 1.0000000
P 8
1 16.3427320 0.0006170
2 9.0348110 -0.0063630
3 4.9947470 0.0317160
4 2.7612640 -0.0473460
5 1.5265190 -0.0485180
6 0.8439110 -0.0000290
7 0.3257830 0.1817710
8 0.0274030 0.1471610
P 1
1 0.1428090 1.0000000
P 1
1 0.0628660 1.0000000
P 1
1 0.0146100 1.0000000
D 1
1 0.3158480 1.0000000
D 1
1 0.1115430 1.0000000
D 1
1 0.0349270 1.0000000
F 1
1 0.2838330 1.0000000
F 1
1 0.0969550 1.0000000
GERMANIUM
S 12
1 592.2227540 -0.0000190
2 299.5004840 0.0001000
3 151.4641900 -0.0003130
4 76.5988780 0.0008530
5 38.7377900 -0.0024180
6 19.5905800 0.0087550
7 9.9074010 -0.0432530
8 5.0103970 0.1713900
9 2.5338720 -0.2158420
10 1.2814360 -0.2356390
11 0.5804130 -0.0220740
12 0.0612490 0.1710640
S 1
1 0.3085610 1.0000000
S 1
1 0.1385560 1.0000000
S 1
1 0.0427720 1.0000000
P 8
1 39.8392630 -0.0000910
2 19.8113590 0.0007200
3 9.8518380 -0.0055920
4 4.8991440 0.0369160
5 2.4362580 -0.0945060
6 1.2115080 -0.0406190
7 0.4381410 0.1875780
8 0.0394470 0.1315550
P 1
1 0.2001130 1.0000000
P 1
1 0.0899340 1.0000000
P 1
1 0.0258390 1.0000000
D 1
1 0.4040690 1.0000000
D 1
1 0.1474090 1.0000000
D 1
1 0.0509290 1.0000000
F 1
1 0.3534250 1.0000000
F 1
1 0.1330530 1.0000000
ARSENIC
S 12
1 496.0746690 0.0000290
2 251.7883940 -0.0000020
3 127.7980900 0.0000320
4 64.8653880 0.0002310
5 32.9231720 -0.0004030
6 16.7105340 0.0027270
7 8.4816230 -0.0190750
8 4.3049450 0.1361090
9 2.1850240 -0.2911950
10 1.1090340 -0.2076360
11 0.2578990 0.5387640
12 0.0624670 0.0794250
S 1
1 0.5075100 1.0000000
S 1
1 0.1284130 1.0000000
S 1
1 0.0538310 1.0000000
P 8
1 41.4842770 -0.0000540
2 20.4337600 0.0004690
3 10.0649830 -0.0040960
4 4.9576720 0.0352440
5 2.4419830 -0.1155690
6 1.2028380 -0.0371340
7 0.2455840 0.4434070
8 0.0505590 0.1110690
P 1
1 0.5249080 1.0000000
P 1
1 0.1131620 1.0000000
P 1
1 0.0370980 1.0000000
D 1
1 0.4015240 1.0000000
D 1
1 0.1716520 1.0000000
D 1
1 0.0626400 1.0000000
F 1
1 0.4315080 1.0000000
F 1
1 0.1582380 1.0000000
SELENIUM
S 12
1 522.2066270 0.0000120
2 268.1260450 0.0000290
3 137.6688310 -0.0000860
4 70.6858120 0.0004230
5 36.2935020 -0.0011160
6 18.6348330 0.0049530
7 9.5680210 -0.0318050
8 4.9126830 0.1821030
9 2.5224080 -0.3325320
10 1.2951260 -0.2403320
11 0.3134160 0.5510190
12 0.0751520 0.0818210
S 1
1 0.6044890 1.0000000
S 1
1 0.1564510 1.0000000
S 1
1 0.0664920 1.0000000
P 8
1 38.7220300 0.0001650
2 18.8022560 0.0001260
3 9.1298120 -0.0001570
4 4.4331630 0.0173710
5 2.1526110 -0.1135640
6 1.0452430 0.0166320
7 0.2546820 0.4379090
8 0.0539470 0.0868900
P 1
1 0.5326430 1.0000000
P 1
1 0.1191950 1.0000000
P 1
1 0.0415830 1.0000000
D 1
1 0.4754120 1.0000000
D 1
1 0.2077760 1.0000000
D 1
1 0.0776480 1.0000000
F 1
1 0.4817040 1.0000000
F 1
1 0.1915460 1.0000000
BROMINE
S 12
1 762.0066790 0.0000520
2 376.6365900 -0.0000230
3 186.1599440 0.0001490
4 92.0131660 0.0001420
5 45.4792930 0.0001820
6 22.4790230 0.0014490
7 11.1106930 -0.0118330
8 5.4916760 0.1119000
9 2.7143670 -0.2561560
10 1.3416290 -0.4007910
11 0.3988620 0.5908340
12 0.0901270 0.0897840
S 1
1 0.9528400 1.0000000
S 1
1 0.1919290 1.0000000
S 1
1 0.0808210 1.0000000
P 8
1 77.0646890 0.0000120
2 33.1900760 0.0001780
3 14.2942400 -0.0008620
4 6.1562170 0.0165350
5 2.6513480 -0.1173210
6 1.1418780 -0.0129850
7 0.3131070 0.4482900
8 0.0641740 0.0906150
P 1
1 0.1442090 1.0000000
P 1
1 0.6656170 1.0000000
P 1
1 0.0510520 1.0000000
D 1
1 0.6013860 1.0000000
D 1
1 0.2523660 1.0000000
D 1
1 0.0967350 1.0000000
F 1
1 0.5812580 1.0000000
F 1
1 0.2592890 1.0000000
INDIUM
S 12
1 260.4103720 0.0000290
2 140.3828170 -0.0000600
3 75.6779970 0.0001780
4 40.7967250 -0.0002890
5 21.9928230 0.0008310
6 11.8559580 -0.0019540
7 6.3913460 0.0082930
8 3.4454660 -0.0518320
9 1.8573920 0.2843780
10 1.0012890 -0.5640840
11 0.5397780 -0.0474790
12 0.0408800 0.1725080
S 1
1 0.2006590 1.0000000
S 1
1 0.0910510 1.0000000
S 1
1 0.0259950 1.0000000
P 8
1 48.6768460 0.0000410
2 22.0983850 -0.0002010
3 10.0322570 0.0008460
4 4.5544590 -0.0048970
5 2.0676400 0.0400620
6 0.9386700 -0.1697800
7 0.4261390 0.0661640
8 0.0281940 0.2193230
P 1
1 0.1658410 1.0000000
P 1
1 0.0683640 1.0000000
P 1
1 0.0149830 1.0000000
D 2
1 0.6271790 -0.1550755
2 0.2358160 0.7292935
D 1
1 0.0886660 1.0000000
D 1
1 0.0295360 1.0000000
F 1
1 0.2390940 1.0000000
F 1
1 0.0826760 1.0000000
TIN
S 12
1 38.4899420 0.0001220
2 24.2856410 -0.0006380
3 15.3232850 0.0025740
4 9.6683900 -0.0108040
5 6.1003740 0.0552060
6 3.8490960 -0.2612420
7 2.4286290 0.7008960
8 1.5323690 -0.6044690
9 0.9668650 -0.2359100
10 0.6100540 -0.1507990
11 0.3849200 0.2148350
12 0.0444900 0.0956740
S 1
1 0.1866400 1.0000000
S 1
1 0.0920920 1.0000000
S 1
1 0.0347710 1.0000000
P 8
1 60.2212000 0.0000420
2 27.5393180 -0.0002100
3 12.5938050 0.0009210
4 5.7591810 -0.0056980
5 2.6336890 0.0451000
6 1.2043930 -0.1728060
7 0.5507720 0.0285410
8 0.0396340 0.2073430
P 1
1 0.2244350 1.0000000
P 1
1 0.0951810 1.0000000
P 1
1 0.0252210 1.0000000
D 1
1 0.2699130 1.0000000
D 1
1 0.1140290 1.0000000
D 1
1 0.0418500 1.0000000
F 1
1 0.2846360 1.0000000
F 1
1 0.1074800 1.0000000
ANTIMONY
S 12
1 134.4073070 -0.0000050
2 78.1665010 0.0001560
3 45.4588520 -0.0006210
4 26.4372480 0.0020130
5 15.3749620 -0.0061710
6 8.9415300 0.0238200
7 5.2000750 -0.1121760
8 3.0241780 0.3682080
9 1.7587540 -0.3713390
10 1.0228290 -0.3157270
11 0.5948410 0.0000160
12 0.0598450 0.1430470
S 1
1 0.2706150 1.0000000
S 1
1 0.1285220 1.0000000
S 1
1 0.0428380 1.0000000
P 8
1 53.7217630 0.0000530
2 25.4683320 -0.0002790
3 12.0739880 0.0012910
4 5.7240180 -0.0084230
5 2.7136340 0.0629900
6 1.2864750 -0.2177580
7 0.6098900 0.0253020
8 0.0500490 0.1852460
P 1
1 0.2681730 1.0000000
P 1
1 0.1174810 1.0000000
P 1
1 0.0322940 1.0000000
D 1
1 0.2902980 1.0000000
D 1
1 0.1427360 1.0000000
D 1
1 0.0530050 1.0000000
F 1
1 0.3351440 1.0000000
F 1
1 0.1260310 1.0000000
TELLURIUM
S 13
1 356.2703560 0.0000780
2 200.2259260 -0.0001580
3 112.5280860 0.0004070
4 63.2414120 -0.0005760
5 35.5420260 0.0013890
6 19.9748170 -0.0026460
7 11.2259580 0.0089500
8 6.3090510 -0.0437500
9 3.5457220 0.1842070
10 1.9927150 -0.1940200
11 1.1199170 -0.3627430
12 0.3022750 0.5650470
13 0.0680180 0.1275080
S 1
1 0.6333530 1.0000000
S 1
1 0.1455260 1.0000000
S 1
1 0.0545640 1.0000000
P 9
1 30.8220740 0.0001610
2 17.3592880 -0.0011280
3 9.7769170 0.0062950
4 5.5064540 -0.0359990
5 3.1012880 0.1493110
6 1.7466750 -0.2489380
7 0.9837440 -0.0648310
8 0.1981350 0.4699770
9 0.0443650 0.0829350
P 1
1 0.4038890 1.0000000
P 1
1 0.0951630 1.0000000
P 1
1 0.0362710 1.0000000
D 2
1 0.9647710 -0.1793582
2 0.3941280 0.5744324
D 1
1 0.1610090 1.0000000
D 1
1 0.0662560 1.0000000
F 1
1 0.3609320 1.0000000
F 1
1 0.1481570 1.0000000
IODINE
S 12
1 208.3634160 0.0000170
2 117.8734120 0.0000430
3 66.6822490 -0.0002200
4 37.7228610 0.0008860
5 21.3402260 -0.0029400
6 12.0723940 0.0131530
7 6.8294820 -0.0737860
8 3.8635110 0.2725530
9 2.1856300 -0.2496550
10 1.2364340 -0.4287590
11 0.3405190 0.5919630
12 0.0775970 0.1220050
S 1
1 0.6858370 1.0000000
S 1
1 0.1656200 1.0000000
S 1
1 0.0657390 1.0000000
P 8
1 9.5386090 0.0019140
2 5.9554680 -0.0213810
3 3.7183190 0.0942320
4 2.3215470 -0.0995310
5 1.4494670 -0.1457100
6 0.9049800 -0.0001730
7 0.2183660 0.4617230
8 0.0496780 0.0744090
P 1
1 0.4373980 1.0000000
P 1
1 0.1059870 1.0000000
P 1
1 0.0418350 1.0000000
D 2
1 1.0796940 -0.1205572
2 0.4488510 0.5583476
D 1
1 0.1865970 1.0000000
D 1
1 0.0738310 1.0000000
F 1
1 0.4293190 1.0000000
F 1
1 0.1939730 1.0000000

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@ -1,735 +0,0 @@
!----------------------------------------------------------------------
! 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
S 9
1 4570.0000000 0.0006960
2 685.9000000 0.0053530
3 156.5000000 0.0271340
4 44.4700000 0.1013800
5 14.4800000 0.2720550
6 5.1310000 0.4484030
7 1.8980000 0.2901230
8 0.3329000 0.0143220
9 0.1043000 -0.0034860
S 9
1 4570.0000000 -0.0001390
2 685.9000000 -0.0010970
3 156.5000000 -0.0054440
4 44.4700000 -0.0219160
5 14.4800000 -0.0597510
6 5.1310000 -0.1387320
7 1.8980000 -0.1314820
8 0.3329000 0.5395260
9 0.1043000 0.5807740
S 1
1 2.463000 1.000000
S 1
1 0.1043000 1.0000000
S 1
1 0.0310500 1.0000000
P 4
1 6.0010000 0.0354810
2 1.2410000 0.1980720
3 0.3364000 0.5052300
4 0.0953800 0.4794990
P 1
1 4.566000 1.000000
P 1
1 0.0953800 1.0000000
P 1
1 0.0237800 1.0000000
D 1
1 0.3430000 1.0000000
D 1
1 0.0904000 1.0000000
CARBON
S 9
1 6665.0000000 0.0006920
2 1000.0000000 0.0053290
3 228.0000000 0.0270770
4 64.7100000 0.1017180
5 21.0600000 0.2747400
6 7.4950000 0.4485640
7 2.7970000 0.2850740
8 0.5215000 0.0152040
9 0.1596000 -0.0031910
S 9
1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250
4 64.7100000 -0.0233120
5 21.0600000 -0.0639550
6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
8 0.5215000 0.5445290
9 0.1596000 0.5804960
S 1
1 3.339000 1.000000
S 1
1 0.1596000 1.0000000
S 1
1 0.0469000 1.0000000
P 4
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
4 0.1517000 0.4688420
P 1
1 7.235000 1.000000
P 1
1 0.1517000 1.0000000
P 1
1 0.0404100 1.0000000
D 1
1 0.5500000 1.0000000
D 1
1 0.1510000 1.0000000
NITROGEN
S 9
1 9046.0000000 0.0007000
2 1357.0000000 0.0053890
3 309.3000000 0.0274060
4 87.7300000 0.1032070
5 28.5600000 0.2787230
6 10.2100000 0.4485400
7 3.8380000 0.2782380
8 0.7466000 0.0154400
9 0.2248000 -0.0028640
S 9
1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920
4 87.7300000 -0.0245440
5 28.5600000 -0.0674590
6 10.2100000 -0.1580780
7 3.8380000 -0.1218310
8 0.7466000 0.5490030
9 0.2248000 0.5788150
S 1
1 4.320000 1.000000
S 1
1 0.2248000 1.0000000
S 1
1 0.0612400 1.0000000
P 4
1 13.5500000 0.0399190
2 2.9170000 0.2171690
3 0.7973000 0.5103190
4 0.2185000 0.4622140
P 1
1 10.23900 1.000000
P 1
1 0.2185000 1.0000000
P 1
1 0.0561100 1.0000000
D 1
1 0.8170000 1.0000000
D 1
1 0.2300000 1.0000000
OXYGEN
S 9
1 11720.0000000 0.0007100
2 1759.0000000 0.0054700
3 400.8000000 0.0278370
4 113.7000000 0.1048000
5 37.0300000 0.2830620
6 13.2700000 0.4487190
7 5.0250000 0.2709520
8 1.0130000 0.0154580
9 0.3023000 -0.0025850
S 9
1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670
4 113.7000000 -0.0257160
5 37.0300000 -0.0709240
6 13.2700000 -0.1654110
7 5.0250000 -0.1169550
8 1.0130000 0.5573680
9 0.3023000 0.5727590
S 1
1 5.459000 1.000000
S 1
1 0.3023000 1.0000000
S 1
1 0.0789600 1.0000000
P 4
1 17.7000000 0.0430180
2 3.8540000 0.2289130
3 1.0460000 0.5087280
4 0.2753000 0.4605310
P 1
1 13.32000 1.000000
P 1
1 0.2753000 1.0000000
P 1
1 0.0685600 1.0000000
D 1
1 1.1850000 1.0000000
D 1
1 0.3320000 1.0000000
FLUORINE
S 9
1 14710.0000000 0.0007210
2 2207.0000000 0.0055530
3 502.8000000 0.0282670
4 142.6000000 0.1064440
5 46.4700000 0.2868140
6 16.7000000 0.4486410
7 6.3560000 0.2647610
8 1.3160000 0.0153330
9 0.3897000 -0.0023320
S 9
1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950
4 142.6000000 -0.0266910
5 46.4700000 -0.0736900
6 16.7000000 -0.1707760
7 6.3560000 -0.1123270
8 1.3160000 0.5628140
9 0.3897000 0.5687780
S 1
1 6.724000 1.000000
S 1
1 0.3897000 1.0000000
S 1
1 0.0986300 1.0000000
P 4
1 22.6700000 0.0448780
2 4.9770000 0.2357180
3 1.3470000 0.5085210
4 0.3471000 0.4581200
P 1
1 16.80300 1.000000
P 1
1 0.3471000 1.0000000
P 1
1 0.0850200 1.0000000
D 1
1 1.6400000 1.0000000
D 1
1 0.4640000 1.0000000
NEON
S 9
1 17880.0000000 0.0007380
2 2683.0000000 0.0056770
3 611.5000000 0.0288830
4 173.5000000 0.1085400
5 56.6400000 0.2909070
6 20.4200000 0.4483240
7 7.8100000 0.2580260
8 1.6530000 0.0150630
9 0.4869000 -0.0021000
S 9
1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370
4 173.5000000 -0.0276630
5 56.6400000 -0.0762080
6 20.4200000 -0.1752270
7 7.8100000 -0.1070380
8 1.6530000 0.5670500
9 0.4869000 0.5652160
S 1
1 8.116000 1.000000
S 1
1 0.4869000 1.0000000
S 1
1 0.1230000 1.0000000
P 4
1 28.3900000 0.0460870
2 6.2700000 0.2401810
3 1.6950000 0.5087440
4 0.4317000 0.4556600
P 1
1 20.65800 1.000000
P 1
1 0.4317000 1.0000000
P 1
1 0.1064000 1.0000000
D 1
1 2.2020000 1.0000000
D 1
1 0.6310000 1.0000000
ALUMINUM
S 12
1 64150.0000000 0.290250E-03
2 9617.0000000 0.225064E-02
3 2189.0000000 0.116459E-01
4 620.5000000 0.467377E-01
5 202.7000000 0.146299E+00
6 73.1500000 0.330283E+00
7 28.5500000 0.415861E+00
8 11.7700000 0.189253E+00
9 3.3000000 0.115889E-01
10 1.1730000 -0.128385E-02
11 0.1752000 0.425883E-03
12 0.0647300 -0.199280E-03
S 12
1 64150.0000000 -0.758048E-04
2 9617.0000000 -0.581791E-03
3 2189.0000000 -0.308113E-02
4 620.5000000 -0.123112E-01
5 202.7000000 -0.419781E-01
6 73.1500000 -0.103371E+00
7 28.5500000 -0.196308E+00
8 11.7700000 -0.830002E-01
9 3.3000000 0.541040E+00
10 1.1730000 0.578796E+00
11 0.1752000 0.288147E-01
12 0.0647300 -0.953795E-02
S 12
1 64150.0000000 0.175078E-04
2 9617.0000000 0.134208E-03
3 2189.0000000 0.712442E-03
4 620.5000000 0.284330E-02
5 202.7000000 0.976842E-02
6 73.1500000 0.241850E-01
7 28.5500000 0.474993E-01
8 11.7700000 0.203621E-01
9 3.3000000 -0.158788E+00
10 1.1730000 -0.311694E+00
11 0.1752000 0.620147E+00
12 0.0647300 0.520943E+00
S 1
1 3.599000 1.000000
S 1
1 0.0647300 1.0000000
S 1
1 0.0231000 1.0000000
P 8
1 258.8000000 0.406847E-02
2 60.8900000 0.306815E-01
3 19.1400000 0.129149E+00
4 6.8810000 0.320831E+00
5 2.5740000 0.453815E+00
6 0.9572000 0.275066E+00
7 0.2099000 0.190807E-01
8 0.0598600 -0.312848E-02
P 8
1 258.8000000 -0.748053E-03
2 60.8900000 -0.545796E-02
3 19.1400000 -0.245371E-01
4 6.8810000 -0.582138E-01
5 2.5740000 -0.983756E-01
6 0.9572000 -0.260064E-01
7 0.2099000 0.464020E+00
8 0.0598600 0.648870E+00
P 1
1 0.928000 1.000000
P 1
1 0.0598600 1.0000000
P 1
1 0.0153000 1.0000000
D 1
1 1.792000 1.000000
D 1
1 0.1890000 1.0000000
D 1
1 0.0535000 1.0000000
SILICON
S 12
1 78860.0000000 0.270443E-03
2 11820.0000000 0.209717E-02
3 2692.0000000 0.108506E-01
4 763.4000000 0.436754E-01
5 249.6000000 0.137653E+00
6 90.2800000 0.316644E+00
7 35.2900000 0.418581E+00
8 14.5100000 0.210212E+00
9 4.0530000 0.144952E-01
10 1.4820000 -0.203590E-02
11 0.2517000 0.624186E-03
12 0.0924300 -0.282872E-03
S 12
1 78860.0000000 -0.723177E-04
2 11820.0000000 -0.555116E-03
3 2692.0000000 -0.293805E-02
4 763.4000000 -0.117687E-01
5 249.6000000 -0.402907E-01
6 90.2800000 -0.100609E+00
7 35.2900000 -0.196528E+00
8 14.5100000 -0.102382E+00
9 4.0530000 0.527190E+00
10 1.4820000 0.593251E+00
11 0.2517000 0.332652E-01
12 0.0924300 -0.973662E-02
S 12
1 78860.0000000 0.185113E-04
2 11820.0000000 0.142236E-03
3 2692.0000000 0.752185E-03
4 763.4000000 0.302279E-02
5 249.6000000 0.103677E-01
6 90.2800000 0.262563E-01
7 35.2900000 0.523989E-01
8 14.5100000 0.290959E-01
9 4.0530000 -0.178003E+00
10 1.4820000 -0.346874E+00
11 0.2517000 0.623020E+00
12 0.0924300 0.537712E+00
S 1
1 4.499000 1.000000
S 1
1 0.0924300 1.0000000
S 1
1 0.0332000 1.0000000
P 8
1 315.9000000 0.392656E-02
2 74.4200000 0.298811E-01
3 23.4800000 0.127212E+00
4 8.4880000 0.320943E+00
5 3.2170000 0.455429E+00
6 1.2290000 0.268563E+00
7 0.2964000 0.188336E-01
8 0.0876800 -0.262431E-02
P 8
1 315.9000000 -0.858302E-03
2 74.4200000 -0.630328E-02
3 23.4800000 -0.288255E-01
4 8.4880000 -0.694560E-01
5 3.2170000 -0.119493E+00
6 1.2290000 -0.199581E-01
7 0.2964000 0.510268E+00
8 0.0876800 0.600382E+00
P 1
1 1.388000 1.000000
P 1
1 0.0876800 1.0000000
P 1
1 0.0250000 1.0000000
D 1
1 2.277000 1.000000
D 1
1 0.2750000 1.0000000
D 1
1 0.0823000 1.0000000
PHOSPHORUS
S 12
1 94840.0000000 0.255509E-03
2 14220.0000000 0.198193E-02
3 3236.0000000 0.102760E-01
4 917.1000000 0.414823E-01
5 299.5000000 0.131984E+00
6 108.1000000 0.308662E+00
7 42.1800000 0.420647E+00
8 17.2800000 0.222878E+00
9 4.8580000 0.164035E-01
10 1.8180000 -0.254255E-02
11 0.3372000 0.748050E-03
12 0.1232000 -0.330963E-03
S 12
1 94840.0000000 -0.696939E-04
2 14220.0000000 -0.535266E-03
3 3236.0000000 -0.283709E-02
4 917.1000000 -0.113983E-01
5 299.5000000 -0.392929E-01
6 108.1000000 -0.996364E-01
7 42.1800000 -0.197983E+00
8 17.2800000 -0.114860E+00
9 4.8580000 0.518595E+00
10 1.8180000 0.601847E+00
11 0.3372000 0.368612E-01
12 0.1232000 -0.970759E-02
S 12
1 94840.0000000 0.191199E-04
2 14220.0000000 0.147223E-03
3 3236.0000000 0.777912E-03
4 917.1000000 0.314546E-02
5 299.5000000 0.108200E-01
6 108.1000000 0.279957E-01
7 42.1800000 0.563978E-01
8 17.2800000 0.358190E-01
9 4.8580000 -0.193387E+00
10 1.8180000 -0.372097E+00
11 0.3372000 0.624246E+00
12 0.1232000 0.551721E+00
S 1
1 5.474000 1.000000
S 1
1 0.1232000 1.0000000
S 1
1 0.0417000 1.0000000
P 8
1 370.5000000 0.395005E-02
2 87.3300000 0.302492E-01
3 27.5900000 0.129554E+00
4 10.0000000 0.327594E+00
5 3.8250000 0.456992E+00
6 1.4940000 0.253086E+00
7 0.3921000 0.168798E-01
8 0.1186000 -0.207093E-02
P 8
1 370.5000000 -0.959832E-03
2 87.3300000 -0.711177E-02
3 27.5900000 -0.327122E-01
4 10.0000000 -0.795784E-01
5 3.8250000 -0.135016E+00
6 1.4940000 -0.910585E-02
7 0.3921000 0.537802E+00
8 0.1186000 0.569066E+00
P 1
1 1.939000 1.000000
P 1
1 0.1186000 1.0000000
P 1
1 0.0343000 1.0000000
D 1
1 2.760000 1.000000
D 1
1 0.3730000 1.0000000
D 1
1 0.1130000 1.0000000
SULFUR
S 12
1 110800.0000000 0.247635E-03
2 16610.0000000 0.192026E-02
3 3781.0000000 0.996192E-02
4 1071.0000000 0.402975E-01
5 349.8000000 0.128604E+00
6 126.3000000 0.303480E+00
7 49.2600000 0.421432E+00
8 20.1600000 0.230781E+00
9 5.7200000 0.178971E-01
10 2.1820000 -0.297516E-02
11 0.4327000 0.849522E-03
12 0.1570000 -0.367936E-03
S 12
1 110800.0000000 -0.687039E-04
2 16610.0000000 -0.527681E-03
3 3781.0000000 -0.279671E-02
4 1071.0000000 -0.112651E-01
5 349.8000000 -0.388834E-01
6 126.3000000 -0.995025E-01
7 49.2600000 -0.199740E+00
8 20.1600000 -0.123360E+00
9 5.7200000 0.513194E+00
10 2.1820000 0.607120E+00
11 0.4327000 0.396753E-01
12 0.1570000 -0.946864E-02
S 12
1 110800.0000000 0.199077E-04
2 16610.0000000 0.153483E-03
3 3781.0000000 0.809503E-03
4 1071.0000000 0.328974E-02
5 349.8000000 0.112967E-01
6 126.3000000 0.296385E-01
7 49.2600000 0.599851E-01
8 20.1600000 0.413248E-01
9 5.7200000 -0.207474E+00
10 2.1820000 -0.392889E+00
11 0.4327000 0.632840E+00
12 0.1570000 0.556924E+00
S 1
1 6.501000 1.000000
S 1
1 0.1570000 1.0000000
S 1
1 0.0507000 1.0000000
P 8
1 399.7000000 0.447541E-02
2 94.1900000 0.341708E-01
3 29.7500000 0.144250E+00
4 10.7700000 0.353928E+00
5 4.1190000 0.459085E+00
6 1.6250000 0.206383E+00
7 0.4726000 0.102141E-01
8 0.1407000 -0.603122E-04
P 8
1 399.7000000 -0.116251E-02
2 94.1900000 -0.865664E-02
3 29.7500000 -0.390886E-01
4 10.7700000 -0.934625E-01
5 4.1190000 -0.147994E+00
6 1.6250000 0.301904E-01
7 0.4726000 0.561573E+00
8 0.1407000 0.534776E+00
P 1
1 2.503000 1.000000
P 1
1 0.1407000 1.0000000
P 1
1 0.0399000 1.0000000
D 1
1 3.211000 1.000000
D 1
1 0.4790000 1.0000000
D 1
1 0.1520000 1.0000000
CHLORINE
S 12
1 127900.0000000 0.241153E-03
2 19170.0000000 0.187095E-02
3 4363.0000000 0.970827E-02
4 1236.0000000 0.393153E-01
5 403.6000000 0.125932E+00
6 145.7000000 0.299341E+00
7 56.8100000 0.421886E+00
8 23.2300000 0.237201E+00
9 6.6440000 0.191531E-01
10 2.5750000 -0.334792E-02
11 0.5371000 0.929883E-03
12 0.1938000 -0.396379E-03
S 12
1 127900.0000000 -0.678922E-04
2 19170.0000000 -0.521836E-03
3 4363.0000000 -0.276513E-02
4 1236.0000000 -0.111537E-01
5 403.6000000 -0.385919E-01
6 145.7000000 -0.994848E-01
7 56.8100000 -0.201392E+00
8 23.2300000 -0.130313E+00
9 6.6440000 0.509443E+00
10 2.5750000 0.610725E+00
11 0.5371000 0.421549E-01
12 0.1938000 -0.923427E-02
S 12
1 127900.0000000 0.204986E-04
2 19170.0000000 0.158298E-03
3 4363.0000000 0.833639E-03
4 1236.0000000 0.339880E-02
5 403.6000000 0.116738E-01
6 145.7000000 0.309622E-01
7 56.8100000 0.629533E-01
8 23.2300000 0.460257E-01
9 6.6440000 -0.219312E+00
10 2.5750000 -0.408773E+00
11 0.5371000 0.638465E+00
12 0.1938000 0.562362E+00
S 1
1 7.591000 1.000000
S 1
1 0.1938000 1.0000000
S 1
1 0.0608000 1.0000000
P 8
1 417.6000000 0.525982E-02
2 98.3300000 0.398332E-01
3 31.0400000 0.164655E+00
4 11.1900000 0.387322E+00
5 4.2490000 0.457072E+00
6 1.6240000 0.151636E+00
7 0.5322000 0.181615E-02
8 0.1620000 0.188296E-02
P 8
1 417.6000000 -0.143570E-02
2 98.3300000 -0.107796E-01
3 31.0400000 -0.470075E-01
4 11.1900000 -0.111030E+00
5 4.2490000 -0.153275E+00
6 1.6240000 0.894609E-01
7 0.5322000 0.579444E+00
8 0.1620000 0.483272E+00
P 1
1 3.092000 1.000000
P 1
1 0.1620000 1.0000000
P 1
1 0.0466000 1.0000000
D 1
1 3.701000 1.000000
D 1
1 0.6000000 1.0000000
D 1
1 0.1960000 1.0000000
ARGON
S 12
1 145700.0000000 0.236700E-03
2 21840.0000000 0.183523E-02
3 4972.0000000 0.952860E-02
4 1408.0000000 0.386283E-01
5 459.7000000 0.124081E+00
6 165.9000000 0.296471E+00
7 64.6900000 0.422068E+00
8 26.4400000 0.241711E+00
9 7.6280000 0.200509E-01
10 2.9960000 -0.361000E-02
11 0.6504000 0.975607E-03
12 0.2337000 -0.411316E-03
S 12
1 145700.0000000 -0.674910E-04
2 21840.0000000 -0.518522E-03
3 4972.0000000 -0.274825E-02
4 1408.0000000 -0.111007E-01
5 459.7000000 -0.384820E-01
6 165.9000000 -0.997599E-01
7 64.6900000 -0.203088E+00
8 26.4400000 -0.135608E+00
9 7.6280000 0.507195E+00
10 2.9960000 0.612898E+00
11 0.6504000 0.442968E-01
12 0.2337000 -0.899278E-02
S 12
1 145700.0000000 0.210457E-04
2 21840.0000000 0.162565E-03
3 4972.0000000 0.855463E-03
4 1408.0000000 0.349745E-02
5 459.7000000 0.120156E-01
6 165.9000000 0.321368E-01
7 64.6900000 0.655279E-01
8 26.4400000 0.499370E-01
9 7.6280000 -0.229769E+00
10 2.9960000 -0.421006E+00
11 0.6504000 0.642331E+00
12 0.2337000 0.567540E+00
S 1
1 8.742000 1.000000
S 1
1 0.2337000 1.0000000
S 1
1 0.0709000 1.0000000
P 8
1 453.7000000 0.570555E-02
2 106.8000000 0.430460E-01
3 33.7300000 0.176591E+00
4 12.1300000 0.406863E+00
5 4.5940000 0.452549E+00
6 1.6780000 0.122801E+00
7 0.5909000 -0.445996E-02
8 0.1852000 0.205225E-02
P 8
1 453.7000000 -0.160655E-02
2 106.8000000 -0.121714E-01
3 33.7300000 -0.520789E-01
4 12.1300000 -0.123737E+00
5 4.5940000 -0.151619E+00
6 1.6780000 0.142425E+00
7 0.5909000 0.584501E+00
8 0.1852000 0.437540E+00
P 1
1 3.711000 1.000000
P 1
1 0.1852000 1.0000000
P 1
1 0.0533000 1.0000000
D 1
1 4.251000 1.000000
D 1
1 0.7380000 1.0000000
D 1
1 0.2400000 1.0000000
$END

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basis/aug-cc-pwcvqz
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basis/aug-cc-pwcvqz-nr
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basis/aug-cc-pwcvtz
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basis/aug-cc-pwcvtz-nr
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basis/aug-dzp
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basis/aug-mcc-pv8z
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@ -1,105 +0,0 @@
HYDROGEN
S 15
1 13940.8000000 0.00000301
2 3471.4300000 0.00000544
3 1903.1800000 0.00001785
4 623.2860000 0.00007195
5 290.3600000 0.00012055
6 126.5850000 0.00052527
7 44.6955000 0.00201384
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
1 6.0805600 1.0000000
S 1
1 2.4762200 1.0000000
S 1
1 1.0757100 1.0000000
S 1
1 0.4896820 1.0000000
S 1
1 0.2297860 1.0000000
S 1
1 0.1099655 1.0000000
S 1
1 0.0523230 1.0000000
S 1
1 0.0137700 1.0000000
P 1
1 17.3691000 1.0000000
P 1
1 7.9252700 1.0000000
P 1
1 3.6161900 1.0000000
P 1
1 1.6500200 1.0000000
P 1
1 0.7528800 1.0000000
P 1
1 0.3435300 1.0000000
P 1
1 0.1567500 1.0000000
P 1
1 0.0528300 1.0000000
D 1
1 8.7070200 1.0000000
D 1
1 4.4505600 1.0000000
D 1
1 2.2748800 1.0000000
D 1
1 1.1628000 1.0000000
D 1
1 0.5943600 1.0000000
D 1
1 0.3038000 1.0000000
D 1
1 0.1044300 1.0000000
F 1
1 10.6097000 1.0000000
F 1
1 5.2422900 1.0000000
F 1
1 2.5902400 1.0000000
F 1
1 1.2798500 1.0000000
F 1
1 0.6323800 1.0000000
F 1
1 0.2108200 1.0000000
G 1
1 5.8235900 1.0000000
G 1
1 3.0535100 1.0000000
G 1
1 1.6010500 1.0000000
G 1
1 0.8394900 1.0000000
G 1
1 0.2933900 1.0000000
H 1
1 5.9887600 1.0000000
H 1
1 2.9543500 1.0000000
H 1
1 1.4574300 1.0000000
H 1
1 0.4894600 1.0000000
I 1
1 4.0598700 1.0000000
I 1
1 1.6950300 1.0000000
I 1
1 0.6178700 1.0000000
J 1
1 4.1600000 1.0000000
J 1
1 1.0170000 1.0000000

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