/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcv5z-nr.kv is in mpqc3-data 0.0~git20170114-4ubuntu1.
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% Correlation Consistent Basis Set for Sc
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Sc
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
scandium: "cc-pwCV5Z-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.194950E+08 6.485949E-08 -3.759394E-08 7.277775E-09 -1.751768E-09 3.023751E-09 -4.699340E-09 -5.382706E-09 8.181715E-09 0.000000E+00 0.000000E+00 0.000000E+00
2.149920E+07 4.284789E-07 -2.483745E-07 4.808602E-08 -1.157503E-08 2.009343E-08 -3.121033E-08 -3.464964E-08 5.531212E-08 0.000000E+00 0.000000E+00 0.000000E+00
4.807030E+06 2.485007E-06 -1.440342E-06 2.788306E-07 -6.711375E-08 1.156659E-07 -1.797873E-07 -2.077081E-07 3.110133E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.284400E+06 1.142200E-05 -6.621203E-06 1.281931E-06 -3.085845E-07 5.364214E-07 -8.330969E-07 -9.176214E-07 1.484627E-06 0.000000E+00 0.000000E+00 0.000000E+00
3.965950E+05 4.446960E-05 -2.577627E-05 4.990129E-06 -1.201088E-06 2.066097E-06 -3.212062E-06 -3.749175E-06 5.517880E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.375750E+05 1.513206E-04 -8.773842E-05 1.699051E-05 -4.090037E-06 7.126727E-06 -1.106577E-05 -1.202459E-05 1.987947E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.236680E+04 4.641311E-04 -2.691491E-04 5.212700E-05 -1.254629E-05 2.151877E-05 -3.346404E-05 -3.967943E-05 5.688854E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.145490E+04 1.311834E-03 -7.615431E-04 1.476347E-04 -3.554102E-05 6.213603E-05 -9.645132E-05 -1.028180E-04 1.752133E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.316060E+03 3.474539E-03 -2.020037E-03 3.921373E-04 -9.438160E-05 1.612839E-04 -2.509128E-04 -3.033647E-04 4.210802E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.235400E+03 8.703081E-03 -5.080893E-03 9.900468E-04 -2.383648E-04 4.183292E-04 -6.492071E-04 -6.770787E-04 1.193679E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.997440E+03 2.066048E-02 -1.215118E-02 2.383475E-03 -5.737202E-04 9.766017E-04 -1.520210E-03 -1.876278E-03 2.520603E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.704300E+02 4.605121E-02 -2.752281E-02 5.475682E-03 -1.318746E-03 2.324551E-03 -3.607668E-03 -3.671941E-03 6.726648E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.832710E+02 9.414403E-02 -5.797250E-02 1.183105E-02 -2.849209E-03 4.827024E-03 -7.524161E-03 -9.536033E-03 1.230813E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.458060E+02 1.684787E-01 -1.101259E-01 2.357475E-02 -5.684235E-03 1.009998E-02 -1.568944E-02 -1.530677E-02 3.008461E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.273600E+02 2.427557E-01 -1.781088E-01 4.140241E-02 -9.991445E-03 1.673441E-02 -2.620054E-02 -3.545668E-02 4.143790E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.707880E+01 2.400019E-01 -2.198344E-01 5.818726E-02 -1.409713E-02 2.581961E-02 -4.021946E-02 -3.294163E-02 8.479558E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.583710E+01 1.296899E-01 -1.529949E-01 4.596130E-02 -1.116554E-02 1.659005E-02 -2.662630E-02 -5.839314E-02 2.415501E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.937130E+01 5.179276E-02 5.678122E-02 -2.847061E-02 6.912254E-03 -5.993844E-03 1.032930E-02 6.538662E-02 2.824664E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.055710E+01 8.932598E-02 3.530772E-01 -1.817584E-01 4.558164E-02 -9.265210E-02 1.480576E-01 6.318978E-02 -4.174669E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.772490E+00 1.143741E-01 4.663403E-01 -3.512111E-01 9.219903E-02 -1.475540E-01 2.660165E-01 5.906996E-01 -5.850258E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.145400E+00 5.378437E-02 2.199163E-01 -2.324215E-01 6.237781E-02 -1.531648E-01 2.494336E-01 -1.332877E-01 -4.454488E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.692490E+00 7.075763E-03 2.889190E-02 2.277188E-01 -7.194592E-02 2.278575E-01 -5.406974E-01 -3.017064E-01 4.127336E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.886490E-01 4.599282E-04 7.763282E-04 5.757256E-01 -1.917054E-01 3.441065E-01 -1.045556E+00 -2.969901E+00 -2.305176E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.710930E-01 -4.575677E-05 -8.474216E-04 4.062223E-01 -2.379872E-01 7.482063E-01 -1.827419E-01 4.814088E+00 -5.710689E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.492860E-01 1.697886E-05 -1.233881E-04 8.525293E-02 -1.129999E-01 -7.586006E-01 2.749406E+00 -8.352144E-01 9.548572E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.998800E-02 -4.762361E-06 -1.245485E-05 3.975498E-03 3.424078E-01 -1.492845E+00 -1.329988E+00 -4.401836E+00 -8.563715E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.636900E-02 1.150180E-05 3.906270E-05 1.954373E-03 6.263064E-01 7.089234E-01 -1.651389E+00 5.729989E+00 6.185611E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.160600E-02 1.531918E-06 7.101214E-06 8.159758E-04 2.343503E-01 7.726792E-01 1.716682E+00 -2.692356E+00 -2.142828E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.372000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.155600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
5.507050E+04 2.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.374170E+04 2.100000E-05 -7.000000E-06 2.000000E-06 2.000000E-06 4.000000E-06 -6.000000E-06 -7.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
4.365400E+03 1.300000E-04 -4.200000E-05 1.000000E-05 1.200000E-05 2.700000E-05 -2.400000E-05 -4.300000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.642260E+03 6.120000E-04 -2.010000E-04 4.900000E-05 5.900000E-05 1.150000E-04 -1.730000E-04 -2.170000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.940660E+02 2.397000E-03 -7.890000E-04 1.930000E-04 2.320000E-04 4.920000E-04 -4.550000E-04 -8.070000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.177420E+02 8.073000E-03 -2.669000E-03 6.490000E-04 7.880000E-04 1.527000E-03 -2.275000E-03 -2.887000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.538990E+02 2.372600E-02 -7.922000E-03 1.942000E-03 2.330000E-03 4.936000E-03 -4.543000E-03 -8.161000E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.776650E+01 6.062000E-02 -2.059800E-02 5.022000E-03 6.094000E-03 1.174700E-02 -1.774200E-02 -2.271300E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.067360E+01 1.298550E-01 -4.537500E-02 1.117500E-02 1.337600E-02 2.860300E-02 -2.427100E-02 -4.739600E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.190610E+01 2.210980E-01 -7.963200E-02 1.947300E-02 2.370100E-02 4.436000E-02 -7.561100E-02 -8.968000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.207950E+01 2.932320E-01 -1.106180E-01 2.764700E-02 3.278900E-02 7.619200E-02 -4.487900E-02 -1.077940E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.753490E+00 2.767500E-01 -1.082040E-01 2.646600E-02 3.290900E-02 5.760600E-02 -1.899630E-01 -1.913740E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.763210E+00 1.477940E-01 -9.200000E-04 -1.460000E-03 -2.231000E-03 2.398700E-02 1.273510E-01 3.672400E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.049730E+00 3.202400E-02 2.175660E-01 -6.499500E-02 -7.361100E-02 -2.155680E-01 1.161170E-01 1.201016E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.086450E+00 2.890000E-04 3.921900E-01 -1.156050E-01 -1.369540E-01 -3.753780E-01 1.348698E+00 3.399550E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.640870E-01 -1.467000E-03 3.639770E-01 -1.382000E-01 -1.677060E-01 -4.369340E-01 -1.512311E+00 -3.802289E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.810200E-01 -7.670000E-04 1.499530E-01 7.281000E-03 -5.268600E-02 1.222472E+00 -9.436110E-01 4.448876E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.215440E-01 -5.800000E-05 1.514700E-02 3.621410E-01 5.744330E-01 4.294290E-01 2.307450E+00 -2.513096E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.345900E-02 -1.100000E-05 5.690000E-04 5.420120E-01 5.236500E-01 -9.345890E-01 -1.217237E+00 4.021440E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.321500E-02 1.000000E-06 1.510000E-04 2.155470E-01 3.496900E-02 -8.235500E-02 -1.697150E-01 5.059010E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.094800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.234900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
2.056060E+02 2.380000E-04 -2.430000E-04 -3.220000E-04 -4.530000E-04 -5.240000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.102270E+01 2.167000E-03 -2.214000E-03 -2.876000E-03 -3.796000E-03 -6.793000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.336300E+01 1.084900E-02 -1.110700E-02 -1.481800E-02 -2.077300E-02 -2.631900E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.963460E+00 3.588100E-02 -3.697000E-02 -4.843800E-02 -6.544600E-02 -1.219320E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.489450E+00 9.349100E-02 -9.781500E-02 -1.307580E-01 -1.943420E-01 -2.498200E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.117950E+00 1.810760E-01 -1.845670E-01 -2.428420E-01 -3.147140E-01 -6.181690E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.012018E+00 2.575930E-01 -2.472790E-01 -2.844310E-01 -2.516280E-01 9.989180E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.810450E-01 2.918550E-01 -2.053770E-01 1.037260E-01 1.085315E+00 5.962450E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.264880E-01 2.690060E-01 1.036720E-01 7.430280E-01 -1.291800E-02 -2.138243E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.050570E-01 1.881740E-01 4.618980E-01 9.533700E-02 -1.243783E+00 1.973082E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.768200E-02 7.324300E-02 3.834000E-01 -6.651170E-01 7.723990E-01 -6.527370E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.066000E-02 6.441000E-03 6.668000E-02 -1.788500E-01 2.353340E-01 -2.314000E-01 1.000000E+00 0.000000E+00 0.000000E+00
2.661300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.428000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
3.633300E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.529300E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.437000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.709000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
8.200000E-02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
3.181500E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.385700E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.036000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.717000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
2.878800E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.153200E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.308000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
2.360100E+00 1.000000E+00 0.000000E+00
5.720000E-01 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Ti
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Ti
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
titanium: "cc-pwCV5Z-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.226470E+08 7.095361E-08 -4.075872E-08 8.126533E-09 -1.917924E-09 3.549931E-09 -5.483292E-09 -6.513149E-09 -8.931375E-09 0.000000E+00 0.000000E+00 0.000000E+00
2.195620E+07 4.715986E-07 -2.709226E-07 5.402507E-08 -1.275194E-08 2.360021E-08 -3.632168E-08 -4.297168E-08 -6.257680E-08 0.000000E+00 0.000000E+00 0.000000E+00
4.902330E+06 2.734360E-06 -1.570715E-06 3.131603E-07 -7.390566E-08 1.367980E-07 -2.115133E-07 -2.514831E-07 -3.389705E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.310600E+06 1.254715E-05 -7.208331E-06 1.437508E-06 -3.393166E-07 6.279605E-07 -9.655732E-07 -1.141345E-06 -1.686299E-06 0.000000E+00 0.000000E+00 0.000000E+00
4.052280E+05 4.874740E-05 -2.800379E-05 5.583328E-06 -1.317608E-06 2.438963E-06 -3.775667E-06 -4.494753E-06 -5.932742E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.407570E+05 1.656213E-04 -9.517165E-05 1.898417E-05 -4.481371E-06 8.293127E-06 -1.273208E-05 -1.502517E-05 -2.274958E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.362510E+04 5.076450E-04 -2.917720E-04 5.819596E-05 -1.373284E-05 2.542185E-05 -3.942849E-05 -4.703008E-05 -6.006257E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.197620E+04 1.435019E-03 -8.256845E-04 1.649019E-04 -3.892998E-05 7.203924E-05 -1.103639E-04 -1.299433E-04 -2.033896E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.539600E+03 3.802412E-03 -2.191592E-03 4.381911E-04 -1.033977E-04 1.914264E-04 -2.976000E-04 -3.558767E-04 -4.358911E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.334370E+03 9.523779E-03 -5.513608E-03 1.107231E-03 -2.614367E-04 4.837789E-04 -7.394247E-04 -8.684153E-04 -1.410248E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.042890E+03 2.256875E-02 -1.317331E-02 2.663108E-03 -6.284415E-04 1.163735E-03 -1.814232E-03 -2.175750E-03 -2.544250E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.923080E+02 5.005125E-02 -2.972775E-02 6.103966E-03 -1.441853E-03 2.668623E-03 -4.069364E-03 -4.767576E-03 -8.077296E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.944460E+02 1.012414E-01 -6.213528E-02 1.310044E-02 -3.093015E-03 5.731308E-03 -8.975097E-03 -1.081297E-02 -1.186207E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.519070E+02 1.777644E-01 -1.164183E-01 2.583473E-02 -6.111397E-03 1.132130E-02 -1.720642E-02 -2.009361E-02 -3.676473E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.309050E+02 2.479159E-01 -1.841156E-01 4.449334E-02 -1.052833E-02 1.955315E-02 -3.100851E-02 -3.788017E-02 -3.464619E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.923680E+01 2.326747E-01 -2.185094E-01 6.033054E-02 -1.435524E-02 2.667333E-02 -3.994524E-02 -4.603327E-02 -1.101500E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.718470E+01 1.178873E-01 -1.380868E-01 4.260364E-02 -1.013538E-02 1.900155E-02 -3.317775E-02 -4.444843E-02 2.928617E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.021570E+01 5.105946E-02 8.418941E-02 -4.039406E-02 9.606909E-03 -1.799341E-02 3.508550E-02 4.721242E-02 -1.149519E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.107650E+01 9.307720E-02 3.811652E-01 -2.075689E-01 5.144379E-02 -9.813293E-02 1.472194E-01 1.834186E-01 6.808841E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.078670E+00 1.086846E-01 4.556996E-01 -3.654648E-01 9.453862E-02 -1.886658E-01 3.566400E-01 5.520638E-01 3.239576E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.312770E+00 4.564404E-02 1.917966E-01 -1.936936E-01 5.074349E-02 -9.633798E-02 1.090647E-01 -4.585806E-02 5.267715E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.772500E+00 5.168047E-03 2.151962E-02 2.988342E-01 -9.206241E-02 2.275436E-01 -5.756267E-01 -1.247269E+00 -5.392594E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.173780E-01 3.233996E-04 1.959175E-04 6.067712E-01 -2.088530E-01 5.716640E-01 -1.403845E+00 -1.478369E+00 6.766582E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.692830E-01 -4.994148E-05 -8.089156E-04 3.552150E-01 -2.397326E-01 3.842511E-01 1.201553E+00 4.820752E+00 -1.192654E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.192670E-01 1.320420E-05 -5.422205E-05 4.285188E-02 -6.020934E-02 -9.402894E-01 2.163741E+00 -3.007881E+00 -5.840986E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.058110E-01 -2.323768E-07 1.652837E-05 -4.835460E-04 3.785445E-01 -1.105239E+00 -2.238399E+00 -1.891115E+00 8.579205E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.844300E-02 1.693377E-05 6.140255E-05 2.744033E-03 6.064633E-01 7.263152E-01 -8.108372E-01 4.376435E+00 -6.438243E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.253500E-02 3.899797E-06 1.769605E-05 4.583706E-04 2.131577E-01 6.717200E-01 1.414545E+00 -2.380217E+00 2.383943E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.238200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.250500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
5.928490E+04 3.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 1.000000E-06 -1.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.432360E+04 2.300000E-05 -8.000000E-06 2.000000E-06 2.000000E-06 4.000000E-06 -7.000000E-06 -8.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
4.537220E+03 1.440000E-04 -4.800000E-05 1.200000E-05 1.400000E-05 3.000000E-05 -3.000000E-05 -5.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.726540E+03 6.600000E-04 -2.210000E-04 5.300000E-05 6.600000E-05 1.260000E-04 -1.900000E-04 -2.160000E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.410750E+02 2.509000E-03 -8.440000E-04 2.030000E-04 2.520000E-04 5.190000E-04 -5.300000E-04 -8.980000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.438070E+02 8.294000E-03 -2.802000E-03 6.700000E-04 8.330000E-04 1.602000E-03 -2.395000E-03 -2.739000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.678840E+02 2.424700E-02 -8.278000E-03 1.996000E-03 2.474000E-03 5.091000E-03 -5.202000E-03 -8.851000E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.503940E+01 6.223100E-02 -2.163500E-02 5.189000E-03 6.443000E-03 1.237200E-02 -1.850700E-02 -2.138800E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.438290E+01 1.342200E-01 -4.804700E-02 1.164000E-02 1.441100E-02 2.981400E-02 -2.911900E-02 -5.257400E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.379280E+01 2.290500E-01 -8.466500E-02 2.037500E-02 2.531500E-02 4.775900E-02 -7.784500E-02 -8.250500E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.305360E+01 3.003980E-01 -1.167480E-01 2.871400E-02 3.547800E-02 7.821500E-02 -6.077800E-02 -1.344340E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.268720E+00 2.722610E-01 -1.071290E-01 2.572600E-02 3.218500E-02 5.826000E-02 -1.826750E-01 -1.828100E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.038050E+00 1.350820E-01 1.908800E-02 -6.688000E-03 -7.732000E-03 5.128000E-03 1.166390E-01 9.623300E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.192940E+00 2.602900E-02 2.461940E-01 -7.198500E-02 -8.691600E-02 -2.393170E-01 2.993610E-01 1.445569E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.161620E+00 -3.040000E-04 4.013780E-01 -1.184150E-01 -1.425800E-01 -3.989020E-01 1.232089E+00 -5.030230E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.032500E-01 -1.434000E-03 3.415650E-01 -1.300000E-01 -1.704350E-01 -3.113740E-01 -1.894248E+00 -2.972236E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.001740E-01 -6.540000E-04 1.268890E-01 3.071100E-02 6.736000E-03 1.250230E+00 -3.673190E-01 4.273043E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.302640E-01 -4.000000E-05 1.132000E-02 3.791430E-01 5.966850E-01 2.790480E-01 2.010770E+00 -2.830371E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.729800E-02 -1.000000E-05 6.740000E-04 5.276150E-01 4.753380E-01 -8.988870E-01 -1.186867E+00 7.500080E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.495200E-02 1.000000E-06 5.800000E-05 2.007150E-01 3.009600E-02 -6.899900E-02 -1.382480E-01 3.668630E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.771600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.651200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
2.493560E+02 2.310000E-04 -2.340000E-04 -3.770000E-04 -4.520000E-04 -5.630000E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.474830E+01 2.080000E-03 -2.115000E-03 -3.382000E-03 -3.843000E-03 -6.557000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.893990E+01 1.054200E-02 -1.074200E-02 -1.748800E-02 -2.098000E-02 -2.803500E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.252790E+01 3.536700E-02 -3.633400E-02 -5.956100E-02 -6.914100E-02 -1.243040E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.734310E+00 9.260700E-02 -9.710000E-02 -1.639910E-01 -2.118930E-01 -2.980530E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.745310E+00 1.831320E-01 -1.877290E-01 -2.958230E-01 -3.288390E-01 -5.085580E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.332120E+00 2.650160E-01 -2.464470E-01 -2.674980E-01 -8.351000E-02 1.046121E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.410880E-01 3.000210E-01 -1.829140E-01 2.425250E-01 1.039667E+00 3.615210E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.027810E-01 2.673900E-01 1.364430E-01 7.002880E-01 -2.452340E-01 -1.882322E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.390530E-01 1.713110E-01 4.735860E-01 -5.622800E-02 -1.065614E+00 1.747460E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.202900E-02 5.892900E-02 3.669010E-01 -5.893560E-01 7.625840E-01 -4.512010E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.643956E-02 4.506000E-03 6.022100E-02 -1.359390E-01 2.634500E-01 -3.736230E-01 1.000000E+00 0.000000E+00 0.000000E+00
3.450300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.944700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
5.118000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.207400E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.521000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.106000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.295000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
4.007500E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.824200E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
8.303000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.569000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
3.621200E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.551200E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.103000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
3.182100E+00 1.000000E+00 0.000000E+00
1.010500E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for V
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for V
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
vanadium: "cc-pwCV5Z-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.283490E+08 7.559082E-08 -4.233311E-08 8.764631E-09 -2.028614E-09 -3.919381E-09 -6.069160E-09 -7.379510E-09 -9.582444E-09 0.000000E+00 0.000000E+00 0.000000E+00
2.290440E+07 5.044461E-07 -2.825169E-07 5.850453E-08 -1.354229E-08 -2.603331E-08 -4.016055E-08 -4.984396E-08 -6.716611E-08 0.000000E+00 0.000000E+00 0.000000E+00
5.107770E+06 2.926152E-06 -1.638725E-06 3.392632E-07 -7.852223E-08 -1.519192E-07 -2.354898E-07 -2.846693E-07 -3.657711E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.365280E+06 1.342415E-05 -7.518519E-06 1.557075E-06 -3.604305E-07 -6.920024E-07 -1.066503E-06 -1.330646E-06 -1.808765E-06 0.000000E+00 0.000000E+00 0.000000E+00
4.222280E+05 5.213143E-05 -2.919695E-05 6.044595E-06 -1.398979E-06 -2.711224E-06 -4.207968E-06 -5.051098E-06 -6.406617E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.466850E+05 1.771205E-04 -9.922464E-05 2.055506E-05 -4.758252E-06 -9.115965E-06 -1.402663E-05 -1.765499E-05 -2.435350E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.587230E+04 5.432404E-04 -3.044176E-04 6.304706E-05 -1.459127E-05 -2.835051E-05 -4.408568E-05 -5.235950E-05 -6.507095E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.288130E+04 1.537734E-03 -8.626493E-04 1.789327E-04 -4.142355E-05 -7.912836E-05 -1.214852E-04 -1.547542E-04 -2.176891E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.920450E+03 4.081932E-03 -2.294364E-03 4.763534E-04 -1.102431E-04 -2.148784E-04 -3.349349E-04 -3.926928E-04 -4.756448E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.499920E+03 1.024296E-02 -5.784361E-03 1.206681E-03 -2.793901E-04 -5.319650E-04 -8.147638E-04 -1.052087E-03 -1.511976E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.116750E+03 2.429719E-02 -1.384521E-02 2.907380E-03 -6.729388E-04 -1.316357E-03 -2.057575E-03 -2.379149E-03 -2.801195E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.026060E+03 5.382741E-02 -3.125257E-02 6.671537E-03 -1.545358E-03 -2.931813E-03 -4.479489E-03 -5.879989E-03 -8.666197E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.102570E+02 1.083046E-01 -6.517593E-02 1.429445E-02 -3.310669E-03 -6.511894E-03 -1.022640E-02 -1.160458E-02 -1.312669E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.595320E+02 1.877510E-01 -1.212452E-01 2.805248E-02 -6.508065E-03 -1.226756E-02 -1.867514E-02 -2.534133E-02 -3.917805E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.347090E+02 2.548794E-01 -1.887922E-01 4.764851E-02 -1.106511E-02 -2.210677E-02 -3.518784E-02 -3.801562E-02 -3.801547E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.121040E+01 2.275392E-01 -2.160891E-01 6.239290E-02 -1.456548E-02 -2.664568E-02 -3.981114E-02 -6.218123E-02 -1.132696E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.824960E+01 1.075294E-01 -1.207730E-01 3.815300E-02 -8.920511E-03 -2.085328E-02 -3.673509E-02 -1.933881E-02 3.595954E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.081020E+01 5.099967E-02 1.189207E-01 -5.632949E-02 1.323718E-02 3.285405E-02 5.969102E-02 1.617214E-02 -9.739948E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.141580E+01 9.479662E-02 4.145044E-01 -2.394515E-01 5.853341E-02 1.037039E-01 1.588361E-01 3.477025E-01 7.821952E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.273020E+00 9.804244E-02 4.365960E-01 -3.730611E-01 9.535172E-02 2.240209E-01 4.222280E-01 4.361287E-01 3.538718E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.421770E+00 3.562689E-02 1.587686E-01 -1.378359E-01 3.433249E-02 2.243918E-02 -3.835624E-02 3.649234E-03 -1.355217E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.830440E+00 3.443702E-03 1.503861E-02 3.654197E-01 -1.099505E-01 -2.269588E-01 -6.567155E-01 -2.075832E+00 -5.107322E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.452350E-01 2.031152E-04 -3.137970E-04 6.074602E-01 -2.173991E-01 -7.256302E-01 -1.457462E+00 2.889184E-01 8.682950E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.759280E-01 -4.464829E-05 -7.231998E-04 3.015966E-01 -2.237757E-01 -2.136386E-02 2.069868E+00 3.521689E+00 -5.212940E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.863810E-01 6.908941E-06 -5.192450E-05 2.613175E-02 -1.020157E-02 1.226719E+00 1.654281E+00 -4.734610E+00 -2.372652E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.067680E-01 7.077376E-06 6.466420E-05 -4.555459E-03 4.012464E-01 5.355637E-01 -2.804802E+00 1.206791E+00 7.162499E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.997900E-02 1.993250E-05 7.544843E-05 3.357216E-03 5.727820E-01 -6.820891E-01 -1.989010E-01 2.959804E+00 -6.229373E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.350100E-02 5.944142E-06 2.849538E-05 2.523466E-04 1.966537E-01 -6.109558E-01 1.195948E+00 -2.042349E+00 2.478080E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.669500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.504000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
6.760210E+04 2.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 1.000000E-06 -1.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.633010E+04 2.200000E-05 -8.000000E-06 2.000000E-06 2.000000E-06 4.000000E-06 -7.000000E-06 -7.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.149590E+03 1.380000E-04 -4.700000E-05 1.100000E-05 1.400000E-05 3.000000E-05 -3.200000E-05 -5.400000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.950030E+03 6.370000E-04 -2.170000E-04 5.200000E-05 6.500000E-05 1.270000E-04 -1.930000E-04 -2.100000E-04 0.000000E+00 0.000000E+00 0.000000E+00
8.344630E+02 2.430000E-03 -8.310000E-04 2.010000E-04 2.490000E-04 5.290000E-04 -5.690000E-04 -9.630000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.869900E+02 8.029000E-03 -2.758000E-03 6.630000E-04 8.230000E-04 1.610000E-03 -2.446000E-03 -2.678000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.893720E+02 2.342200E-02 -8.131000E-03 1.973000E-03 2.438000E-03 5.181000E-03 -5.564000E-03 -9.469000E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.628450E+01 6.003500E-02 -2.122500E-02 5.116000E-03 6.342000E-03 1.238100E-02 -1.888600E-02 -2.076700E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.046400E+01 1.300820E-01 -4.735800E-02 1.155200E-02 1.424900E-02 3.049600E-02 -3.159300E-02 -5.680200E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.714830E+01 2.246520E-01 -8.454400E-02 2.045500E-02 2.537000E-02 4.855200E-02 -7.991600E-02 -7.998000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.492560E+01 2.994840E-01 -1.184370E-01 2.934900E-02 3.611200E-02 8.243200E-02 -7.083500E-02 -1.601810E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.316170E+00 2.766330E-01 -1.107500E-01 2.669400E-02 3.346200E-02 6.037000E-02 -1.822610E-01 -1.677710E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.620860E+00 1.402270E-01 1.592400E-02 -6.059000E-03 -6.826000E-03 1.012200E-02 1.077550E-01 9.808000E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.511380E+00 2.785200E-02 2.455750E-01 -7.354500E-02 -8.746200E-02 -2.605390E-01 3.921670E-01 1.556815E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.330910E+00 -1.740000E-04 4.018980E-01 -1.194360E-01 -1.451170E-01 -3.924090E-01 1.089475E+00 -8.027370E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.904150E-01 -1.471000E-03 3.419350E-01 -1.247830E-01 -1.669600E-01 -2.954210E-01 -1.832878E+00 -2.622815E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.432070E-01 -6.800000E-04 1.291400E-01 3.660500E-02 1.619700E-02 1.239145E+00 -2.943300E-01 4.023366E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.458960E-01 -4.200000E-05 1.176900E-02 3.728900E-01 5.946810E-01 2.525760E-01 1.902904E+00 -2.754621E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.297100E-02 -8.000000E-06 3.810000E-04 5.246490E-01 4.728630E-01 -8.792700E-01 -1.152061E+00 8.325630E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.692200E-02 1.000000E-06 1.130000E-04 2.090380E-01 2.846700E-02 -5.910800E-02 -1.296660E-01 2.923720E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.708900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.940700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
2.984240E+02 2.180000E-04 -2.300000E-04 -3.590000E-04 -4.750000E-04 -5.620000E-04 0.000000E+00 0.000000E+00 0.000000E+00
8.836650E+01 2.034000E-03 -2.154000E-03 -3.351000E-03 -4.291000E-03 -6.230000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.405590E+01 1.057400E-02 -1.123400E-02 -1.770900E-02 -2.352100E-02 -2.934000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.477990E+01 3.595500E-02 -3.854200E-02 -6.148400E-02 -8.109300E-02 -1.257620E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.829050E+00 9.350000E-02 -1.027740E-01 -1.696420E-01 -2.481480E-01 -3.358610E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.311090E+00 1.840370E-01 -1.981620E-01 -3.066070E-01 -3.730460E-01 -4.112650E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.628610E+00 2.662670E-01 -2.518290E-01 -2.499830E-01 7.381100E-02 1.123024E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.933930E-01 2.995840E-01 -1.612270E-01 2.824440E-01 1.021419E+00 9.425100E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.788260E-01 2.628030E-01 1.595380E-01 6.731490E-01 -4.108180E-01 -1.693534E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.758620E-01 1.654210E-01 4.593380E-01 -7.853800E-02 -9.139110E-01 1.691371E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.885800E-02 5.803900E-02 3.583680E-01 -5.838200E-01 7.099380E-01 -3.887260E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.338200E-02 5.019000E-03 6.360200E-02 -1.412390E-01 2.518490E-01 -4.565310E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.294600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.506700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
6.702000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.913700E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.266700E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.507000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.789000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
4.801600E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.262000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.065600E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.560000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
4.399100E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.957800E+00 0.000000E+00 1.000000E+00 0.000000E+00
7.002000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
4.211100E+00 1.000000E+00 0.000000E+00
1.575700E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Cr
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Cr
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
chromium: "cc-pwCV5Z-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.355400E+08 7.860909E-08 -4.393198E-08 9.262175E-09 -2.100265E-09 -4.146642E-09 -6.488897E-09 -8.057731E-09 -1.001431E-08 0.000000E+00 0.000000E+00 0.000000E+00
2.424040E+07 5.230504E-07 -2.923256E-07 6.164427E-08 -1.397942E-08 -2.744623E-08 -4.279886E-08 -5.449074E-08 -6.926624E-08 0.000000E+00 0.000000E+00 0.000000E+00
5.412270E+06 3.030869E-06 -1.693847E-06 3.570946E-07 -8.097196E-08 -1.601135E-07 -2.507932E-07 -3.092592E-07 -3.815845E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.447920E+06 1.388900E-05 -7.762636E-06 1.637074E-06 -3.712563E-07 -7.278668E-07 -1.134012E-06 -1.452906E-06 -1.858014E-06 0.000000E+00 0.000000E+00 0.000000E+00
4.481990E+05 5.386079E-05 -3.010309E-05 6.346275E-06 -1.438993E-06 -2.850853E-06 -4.470662E-06 -5.465890E-06 -6.687000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.558990E+05 1.826227E-04 -1.020941E-04 2.153698E-05 -4.884352E-06 -9.552888E-06 -1.486072E-05 -1.924479E-05 -2.484929E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.947960E+04 5.586325E-04 -3.124026E-04 6.588560E-05 -1.493879E-05 -2.968205E-05 -4.663092E-05 -5.626566E-05 -6.793021E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.440810E+04 1.576299E-03 -8.824782E-04 1.864046E-04 -4.227739E-05 -8.241072E-05 -1.279315E-04 -1.681395E-04 -2.199380E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.060700E+04 4.169939E-03 -2.339258E-03 4.945862E-04 -1.121405E-04 -2.236203E-04 -3.521084E-04 -4.180269E-04 -4.963362E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.823080E+03 1.042776E-02 -5.877709E-03 1.248762E-03 -2.832662E-04 -5.501076E-04 -8.520213E-04 -1.138751E-03 -1.510983E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.274080E+03 2.465857E-02 -1.402849E-02 3.000302E-03 -6.803672E-04 -1.362231E-03 -2.150678E-03 -2.509533E-03 -2.926739E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.104540E+03 5.448660E-02 -3.159558E-02 6.870641E-03 -1.559223E-03 -3.015736E-03 -4.660657E-03 -6.353116E-03 -8.574245E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.500990E+02 1.094152E-01 -6.581587E-02 1.470680E-02 -3.337304E-03 -6.722274E-03 -1.065980E-02 -1.215760E-02 -1.384885E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.800100E+02 1.893356E-01 -1.223894E-01 2.886345E-02 -6.561113E-03 -1.259995E-02 -1.941515E-02 -2.751230E-02 -3.834684E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.453300E+02 2.561724E-01 -1.904926E-01 4.902786E-02 -1.115752E-02 -2.285648E-02 -3.670850E-02 -3.944079E-02 -4.190377E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.675510E+01 2.268474E-01 -2.170072E-01 6.391156E-02 -1.462359E-02 -2.715659E-02 -4.117897E-02 -6.872967E-02 -1.070907E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.115940E+01 1.055708E-01 -1.173808E-01 3.765591E-02 -8.633298E-03 -2.113804E-02 -3.736427E-02 -1.402938E-02 2.132387E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.234450E+01 5.199165E-02 1.320872E-01 -6.346137E-02 1.464739E-02 3.721168E-02 6.683735E-02 1.289964E-02 -5.710773E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.222930E+01 9.691052E-02 4.300999E-01 -2.572992E-01 6.184511E-02 1.114359E-01 1.763321E-01 4.202805E-01 7.753646E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.707770E+00 9.468708E-02 4.273569E-01 -3.772640E-01 9.478115E-02 2.314628E-01 4.399191E-01 4.154218E-01 4.421097E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.656940E+00 3.194821E-02 1.441234E-01 -1.060193E-01 2.513425E-02 -4.161973E-03 -9.880462E-02 -9.602780E-02 -6.606407E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.959780E+00 2.931469E-03 1.289772E-02 3.929518E-01 -1.164814E-01 -2.449631E-01 -7.255668E-01 -2.305631E+00 -4.452594E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.017580E+00 2.111193E-04 -2.726576E-04 5.959745E-01 -2.139959E-01 -7.360778E-01 -1.370850E+00 1.018575E+00 8.692094E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.129130E-01 -1.653905E-05 -5.554224E-04 2.812188E-01 -2.099994E-01 7.004895E-02 2.223355E+00 2.877673E+00 -5.939279E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.947980E-01 4.265747E-06 -5.978166E-05 2.272335E-02 1.313418E-02 1.277403E+00 1.308550E+00 -4.933352E+00 -8.400572E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.109690E-01 1.479579E-05 1.017909E-04 -4.227356E-03 4.029770E-01 3.956614E-01 -2.714908E+00 2.062670E+00 5.718116E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.212300E-02 2.379865E-05 9.249085E-05 3.488431E-03 5.574989E-01 -6.769812E-01 1.730143E-02 2.316184E+00 -5.794166E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.448900E-02 8.057056E-06 3.855414E-05 2.842333E-04 1.878025E-01 -5.751567E-01 1.083602E+00 -1.854540E+00 2.442772E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.274100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.764500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
7.202960E+04 3.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 1.000000E-06 1.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.789090E+04 2.200000E-05 -8.000000E-06 -2.000000E-06 2.000000E-06 5.000000E-06 7.000000E-06 -7.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.678280E+03 1.370000E-04 -4.700000E-05 -1.100000E-05 1.400000E-05 3.100000E-05 3.500000E-05 -5.900000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.138750E+03 6.440000E-04 -2.230000E-04 -5.200000E-05 6.700000E-05 1.350000E-04 2.020000E-04 -2.150000E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.058550E+02 2.511000E-03 -8.720000E-04 -2.070000E-04 2.620000E-04 5.720000E-04 6.460000E-04 -1.075000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.156450E+02 8.447000E-03 -2.947000E-03 -6.930000E-04 8.810000E-04 1.792000E-03 2.665000E-03 -2.871000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.016950E+02 2.486200E-02 -8.771000E-03 -2.082000E-03 2.635000E-03 5.755000E-03 6.493000E-03 -1.088500E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.020400E+02 6.370500E-02 -2.291400E-02 -5.405000E-03 6.859000E-03 1.392100E-02 2.087300E-02 -2.240700E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.339550E+01 1.366080E-01 -5.066700E-02 -1.209400E-02 1.528100E-02 3.366000E-02 3.669200E-02 -6.552500E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.875700E+01 2.321020E-01 -8.911600E-02 -2.109800E-02 2.680000E-02 5.334000E-02 8.631300E-02 -8.171900E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.585360E+01 3.023570E-01 -1.223120E-01 -2.969800E-02 3.746900E-02 8.832400E-02 8.250400E-02 -1.939850E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.863850E+00 2.683220E-01 -1.067880E-01 -2.504700E-02 3.225800E-02 6.067200E-02 1.830400E-01 -1.416950E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.943340E+00 1.288470E-01 3.261800E-02 1.028200E-02 -1.241600E-02 -5.513000E-03 -1.524300E-01 2.081580E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.697320E+00 2.401400E-02 2.616090E-01 7.688800E-02 -9.434200E-02 -2.993800E-01 -4.989330E-01 1.648843E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.436430E+00 -2.360000E-04 4.013360E-01 1.173220E-01 -1.479450E-01 -4.021920E-01 -9.010930E-01 -1.446218E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.485180E-01 -1.291000E-03 3.272510E-01 1.163280E-01 -1.595740E-01 -1.927060E-01 1.931139E+00 -1.846291E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.733100E-01 -5.730000E-04 1.195440E-01 -4.505200E-02 4.226400E-02 1.239407E+00 -8.287000E-03 3.635812E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.577120E-01 -3.300000E-05 1.051000E-02 -3.724610E-01 6.008800E-01 1.442260E-01 -1.725231E+00 -2.744969E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.748400E-02 -7.000000E-06 2.930000E-04 -5.207620E-01 4.537120E-01 -8.307840E-01 1.143110E+00 9.609530E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.859500E-02 1.000000E-06 1.080000E-04 -2.097160E-01 2.542000E-02 -4.687600E-02 1.039760E-01 2.185320E-01 1.000000E+00 0.000000E+00 0.000000E+00
7.698600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.268200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
3.843240E+02 1.660000E-04 -1.870000E-04 -2.700000E-04 -3.980000E-04 4.530000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.156210E+02 1.533000E-03 -1.736000E-03 -2.491000E-03 -3.488000E-03 4.853000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.484780E+01 8.273000E-03 -9.425000E-03 -1.369000E-02 -2.024800E-02 2.415500E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.961290E+01 2.962800E-02 -3.396900E-02 -4.975200E-02 -7.195400E-02 1.054670E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.100830E+00 8.043200E-02 -9.496200E-02 -1.445960E-01 -2.362580E-01 3.238140E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.418320E+00 1.682550E-01 -1.972130E-01 -2.922080E-01 -4.094040E-01 4.542210E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.182870E+00 2.573470E-01 -2.639680E-01 -2.774690E-01 1.674000E-02 -1.009370E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.068400E+00 3.013010E-01 -1.771220E-01 2.057700E-01 1.007032E+00 -3.428410E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.106240E-01 2.754300E-01 1.388050E-01 6.868800E-01 -2.422900E-01 1.830297E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.351410E-01 1.820770E-01 4.526330E-01 6.800000E-03 -1.004623E+00 -1.631699E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.028360E-01 6.753400E-02 3.742040E-01 -6.314930E-01 6.909580E-01 3.024500E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.142500E-02 6.111000E-03 6.620000E-02 -1.571420E-01 2.444960E-01 4.838270E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.204900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.140900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
8.179500E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.552900E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.543300E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.704000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.182000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
5.538800E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.639200E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.257600E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.318000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
5.184400E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.355600E+00 0.000000E+00 1.000000E+00 0.000000E+00
8.770000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
5.198800E+00 1.000000E+00 0.000000E+00
2.113100E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Mn
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Mn
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
manganese: "cc-pwCV5Z-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.377660E+08 8.842975E-08 -4.218706E-08 1.015457E-08 -2.246625E-09 -4.534252E-09 -7.148000E-09 8.949441E-09 -1.066381E-08 0.000000E+00 0.000000E+00 0.000000E+00
2.456400E+07 5.905615E-07 -2.817388E-07 6.782945E-08 -1.500767E-08 -3.003406E-08 -4.720068E-08 6.110750E-08 -7.316027E-08 0.000000E+00 0.000000E+00 0.000000E+00
5.479990E+06 3.421330E-06 -1.632223E-06 3.928614E-07 -8.691633E-08 -1.758309E-07 -2.774238E-07 3.441033E-07 -4.095669E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.466640E+06 1.566036E-05 -7.471311E-06 1.798871E-06 -3.980171E-07 -7.947986E-07 -1.248083E-06 1.629580E-06 -1.952973E-06 0.000000E+00 0.000000E+00 0.000000E+00
4.544210E+05 6.063846E-05 -2.893181E-05 6.963577E-06 -1.540586E-06 -3.125609E-06 -4.936711E-06 6.052563E-06 -7.192587E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.582160E+05 2.053663E-04 -9.800407E-05 2.360275E-05 -5.222482E-06 -1.039025E-05 -1.629371E-05 2.158213E-05 -2.591346E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.040430E+04 6.278180E-04 -2.997548E-04 7.217248E-05 -1.596671E-05 -3.253639E-05 -5.147115E-05 6.199578E-05 -7.349070E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.479360E+04 1.771534E-03 -8.468121E-04 2.041835E-04 -4.518135E-05 -8.943434E-05 -1.399872E-04 1.890931E-04 -2.276235E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.077230E+04 4.687682E-03 -2.246523E-03 5.421183E-04 -1.199336E-04 -2.457164E-04 -3.894882E-04 4.590406E-04 -5.425268E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.895540E+03 1.172341E-02 -5.649008E-03 1.369241E-03 -3.030247E-04 -5.964197E-04 -9.316701E-04 1.286601E-03 -1.553473E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.306560E+03 2.769121E-02 -1.349329E-02 3.290005E-03 -7.279695E-04 -1.500461E-03 -2.384126E-03 2.744429E-03 -3.235321E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.119560E+03 6.096465E-02 -3.037651E-02 7.518812E-03 -1.664739E-03 -3.255209E-03 -5.075251E-03 7.197225E-03 -8.728688E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.573810E+02 1.213985E-01 -6.317168E-02 1.602116E-02 -3.547631E-03 -7.379623E-03 -1.177533E-02 1.311149E-02 -1.543349E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.837780E+02 2.067236E-01 -1.169586E-01 3.113189E-02 -6.904790E-03 -1.333239E-02 -2.073168E-02 3.103962E-02 -3.803991E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.474360E+02 2.716552E-01 -1.804917E-01 5.187931E-02 -1.152342E-02 -2.461735E-02 -3.978041E-02 4.028608E-02 -4.719394E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.802270E+01 2.296262E-01 -1.999569E-01 6.455440E-02 -1.441381E-02 -2.607861E-02 -3.983610E-02 7.611996E-02 -9.654593E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.196790E+01 9.993531E-02 -9.135649E-02 3.109453E-02 -6.961783E-03 -2.088826E-02 -3.723219E-02 -3.929039E-03 1.102053E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.287780E+01 4.335678E-02 1.705224E-01 -8.134397E-02 1.838929E-02 5.123107E-02 9.006454E-02 -8.212308E-03 2.268643E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.258450E+01 7.097637E-02 4.562984E-01 -2.830847E-01 6.658310E-02 1.130295E-01 1.833979E-01 -5.082019E-01 7.235714E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.941700E+00 6.195771E-02 4.058134E-01 -3.683282E-01 9.026754E-02 2.466771E-01 4.676477E-01 -3.343452E-01 6.284262E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.806290E+00 1.878693E-02 1.228205E-01 -5.599023E-02 1.114062E-02 -6.508546E-02 -2.128283E-01 8.969441E-02 -1.386873E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.050310E+00 1.455711E-03 9.020458E-03 4.285509E-01 -1.232779E-01 -2.324403E-01 -7.680324E-01 2.788472E+00 -3.618230E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.068380E+00 -5.045613E-05 -1.825436E-03 5.819623E-01 -2.094592E-01 -7.884686E-01 -1.249617E+00 -2.238707E+00 8.747224E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.366060E-01 -8.380837E-05 -1.093262E-03 2.496080E-01 -1.925129E-01 2.571250E-01 2.412797E+00 -1.621514E+00 -6.944693E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.832600E-01 -9.776338E-07 -8.298619E-05 1.728022E-02 7.524310E-02 1.473500E+00 7.227795E-01 5.050226E+00 1.920404E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.052970E-01 9.779516E-06 1.053172E-04 -4.795031E-03 4.096457E-01 -1.641997E-02 -2.521843E+00 -3.458040E+00 2.767324E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.146400E-02 1.146026E-05 5.625668E-05 3.440433E-03 5.138881E-01 -6.176794E-01 3.302503E-01 -1.285068E+00 -4.803418E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.467800E-02 3.964203E-06 2.887828E-05 8.122912E-05 1.648146E-01 -5.285905E-01 9.572311E-01 1.592708E+00 2.302607E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.822100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.991600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
7.929680E+04 3.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 1.000000E-06 1.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.931710E+04 2.300000E-05 -8.000000E-06 -2.000000E-06 2.000000E-06 5.000000E-06 8.000000E-06 -9.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
6.114100E+03 1.400000E-04 -4.900000E-05 -1.100000E-05 1.500000E-05 3.400000E-05 3.800000E-05 -6.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.316260E+03 6.490000E-04 -2.260000E-04 -5.200000E-05 6.900000E-05 1.430000E-04 2.180000E-04 -2.580000E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.896900E+02 2.490000E-03 -8.670000E-04 -2.010000E-04 2.680000E-04 5.980000E-04 6.870000E-04 -1.090000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.579420E+02 8.278000E-03 -2.899000E-03 -6.640000E-04 8.870000E-04 1.836000E-03 2.805000E-03 -3.336000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.236420E+02 2.425600E-02 -8.588000E-03 -1.989000E-03 2.651000E-03 5.926000E-03 6.819000E-03 -1.087900E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.135940E+02 6.226300E-02 -2.248100E-02 -5.163000E-03 6.887000E-03 1.424700E-02 2.191700E-02 -2.621700E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.956210E+01 1.344250E-01 -5.006300E-02 -1.165300E-02 1.551800E-02 3.496600E-02 3.917300E-02 -6.514200E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.210720E+01 2.305460E-01 -8.900500E-02 -2.049900E-02 2.735900E-02 5.553900E-02 9.167300E-02 -1.036590E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.771030E+01 3.028020E-01 -1.231560E-01 -2.915100E-02 3.886200E-02 9.322800E-02 8.898900E-02 -1.798150E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.906210E+00 2.709290E-01 -1.081330E-01 -2.461500E-02 3.312400E-02 6.374800E-02 1.938430E-01 -2.372120E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.522430E+00 1.311240E-01 3.309100E-02 9.715000E-03 -1.232200E-02 -4.820000E-03 -1.670910E-01 4.289330E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.008320E+00 2.387600E-02 2.649160E-01 7.544100E-02 -9.938200E-02 -3.313960E-01 -6.030080E-01 1.715945E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.598730E+00 -1.333000E-03 4.034830E-01 1.132040E-01 -1.521070E-01 -4.086080E-01 -7.469800E-01 -2.188943E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.308680E-01 -2.201000E-03 3.248540E-01 1.117760E-01 -1.564310E-01 -1.206320E-01 1.986465E+00 -7.886070E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.135380E-01 -8.920000E-04 1.174300E-01 -4.406900E-02 6.500500E-02 1.213053E+00 -2.640370E-01 2.904550E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.711080E-01 -5.800000E-05 1.011600E-02 -3.663240E-01 6.060200E-01 8.342200E-02 -1.527820E+00 -2.497538E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.216600E-02 -6.000000E-06 1.390000E-04 -5.217500E-01 4.366030E-01 -7.984570E-01 1.110277E+00 9.969160E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.016500E-02 0.000000E+00 1.340000E-04 -2.171860E-01 2.259500E-02 -3.505200E-02 7.575600E-02 1.529780E-01 1.000000E+00 0.000000E+00 0.000000E+00
8.811200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.689300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
4.351000E+02 1.640000E-04 -1.670000E-04 -2.640000E-04 -3.350000E-04 4.280000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.309820E+02 1.522000E-03 -1.552000E-03 -2.465000E-03 -3.117000E-03 4.065000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.088160E+01 8.273000E-03 -8.465000E-03 -1.357900E-02 -1.735100E-02 2.248000E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.230080E+01 3.000900E-02 -3.087900E-02 -5.013400E-02 -6.442800E-02 8.819600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.035520E+01 8.258000E-02 -8.697400E-02 -1.470570E-01 -2.031970E-01 3.015230E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.015210E+00 1.735770E-01 -1.838990E-01 -3.005680E-01 -4.122630E-01 4.548760E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.467930E+00 2.626510E-01 -2.523340E-01 -2.747340E-01 -1.044800E-02 -8.562740E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.203690E+00 2.984790E-01 -1.705240E-01 1.995370E-01 9.383060E-01 -4.854470E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.741520E-01 2.656810E-01 1.226330E-01 6.304240E-01 -1.067180E-01 1.609704E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.641140E-01 1.802830E-01 4.216570E-01 9.364800E-02 -9.815340E-01 -1.000205E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.151280E-01 7.661300E-02 4.069480E-01 -5.780320E-01 4.637150E-01 -3.451560E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.608200E-02 1.076500E-02 1.058680E-01 -2.306030E-01 4.147340E-01 7.609580E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.989500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.575100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
9.517300E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.165800E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.823400E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
7.981000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.643000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
6.493500E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.136600E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.515100E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.401000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
6.013700E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.787700E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.079300E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
6.102300E+00 1.000000E+00 0.000000E+00
2.605200E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Fe
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Fe
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
iron: "cc-pwCV5Z-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.497690E+08 8.657560E-08 -4.466833E-08 1.025471E-08 -2.217427E-09 -4.424824E-09 -7.310611E-09 9.015017E-09 -1.054576E-08 0.000000E+00 0.000000E+00 0.000000E+00
2.672250E+07 5.779120E-07 -2.981708E-07 6.846679E-08 -1.480595E-08 -2.930792E-08 -4.824191E-08 6.106675E-08 -7.056298E-08 0.000000E+00 0.000000E+00 0.000000E+00
5.959000E+06 3.351645E-06 -1.729284E-06 3.969790E-07 -8.583901E-08 -1.716710E-07 -2.839212E-07 3.475829E-07 -4.079780E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.593610E+06 1.535765E-05 -7.923933E-06 1.819651E-06 -3.935070E-07 -7.773320E-07 -1.278290E-06 1.628897E-06 -1.876538E-06 0.000000E+00 0.000000E+00 0.000000E+00
4.934640E+05 5.949690E-05 -3.070041E-05 7.047651E-06 -1.523883E-06 -3.056040E-06 -5.060659E-06 6.139742E-06 -7.237094E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.717900E+05 2.014152E-04 -1.039495E-04 2.387774E-05 -5.163835E-06 -1.016453E-05 -1.668750E-05 2.150851E-05 -2.464974E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.562090E+04 6.149037E-04 -3.175045E-04 7.291472E-05 -1.576558E-05 -3.175112E-05 -5.268054E-05 6.302967E-05 -7.478965E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.696560E+04 1.731321E-03 -8.949487E-04 2.058392E-04 -4.451792E-05 -8.719808E-05 -1.428269E-04 1.870318E-04 -2.128281E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.173530E+04 4.569368E-03 -2.367812E-03 5.451035E-04 -1.178620E-04 -2.386228E-04 -3.968842E-04 4.667623E-04 -5.585257E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.343430E+03 1.139791E-02 -5.936926E-03 1.373278E-03 -2.970506E-04 -5.786208E-04 -9.453497E-04 1.260398E-03 -1.423420E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.522500E+03 2.686784E-02 -1.414486E-02 3.293117E-03 -7.121500E-04 -1.450243E-03 -2.419017E-03 2.793658E-03 -3.375476E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.226430E+03 5.910762E-02 -3.178413E-02 7.520746E-03 -1.627578E-03 -3.150862E-03 -5.134981E-03 6.992930E-03 -7.838124E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.112690E+02 1.178426E-01 -6.604630E-02 1.604652E-02 -3.472813E-03 -7.132634E-03 -1.195244E-02 1.347323E-02 -1.654157E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.113080E+02 2.013762E-01 -1.222703E-01 3.130265E-02 -6.786387E-03 -1.299059E-02 -2.109359E-02 2.996288E-02 -3.319364E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.616240E+02 2.660774E-01 -1.886920E-01 5.252865E-02 -1.140447E-02 -2.399757E-02 -4.075824E-02 4.304064E-02 -5.533150E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.537670E+01 2.259862E-01 -2.090970E-01 6.605295E-02 -1.442020E-02 -2.606463E-02 -4.137104E-02 7.114008E-02 -7.431718E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.579110E+01 9.893890E-02 -9.698896E-02 3.249377E-02 -7.112199E-03 -2.037216E-02 -3.873370E-02 9.911240E-03 -3.576261E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.486770E+01 4.932559E-02 1.731916E-01 -8.476809E-02 1.875196E-02 5.015681E-02 9.345579E-02 -3.635768E-02 9.555264E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.362020E+01 8.604376E-02 4.624772E-01 -2.950180E-01 6.800067E-02 1.171966E-01 1.922005E-01 -4.435727E-01 4.920463E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.481060E+00 7.322462E-02 3.998340E-01 -3.709547E-01 8.897549E-02 2.376384E-01 4.898034E-01 -5.159647E-01 1.209239E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.088170E+00 2.117450E-02 1.152408E-01 -3.464813E-02 5.375665E-03 -7.287353E-02 -2.420892E-01 3.276521E-01 -2.533106E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.199050E+00 1.623143E-03 8.408747E-03 4.462486E-01 -1.262455E-01 -2.495889E-01 -8.764617E-01 2.900363E+00 -2.327719E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.148150E+00 1.197242E-06 -1.296910E-03 5.717586E-01 -2.047776E-01 -7.317222E-01 -1.074452E+00 -2.838223E+00 8.195417E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.772650E-01 -5.963673E-05 -7.550238E-04 2.348678E-01 -1.813373E-01 2.562426E-01 2.351773E+00 -1.043059E+00 -7.244881E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.976350E-01 -7.981802E-07 -6.907416E-05 1.506233E-02 8.926755E-02 1.356061E+00 5.240434E-01 4.531665E+00 3.129246E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.089860E-01 9.664711E-06 8.777604E-05 -3.437339E-03 4.152351E-01 5.874061E-02 -2.251726E+00 -3.269962E+00 1.161362E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.321600E-02 9.132200E-06 3.250702E-05 3.254188E-03 4.980481E-01 -5.623917E-01 2.695895E-01 -1.026061E+00 -3.875824E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.557100E-02 3.554072E-06 2.225447E-05 1.346040E-04 1.598344E-01 -5.746205E-01 9.368297E-01 1.462203E+00 2.059613E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.516500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.290500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
8.694730E+04 2.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 1.000000E-06 1.000000E-06 1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.125400E+04 2.200000E-05 -8.000000E-06 2.000000E-06 3.000000E-06 5.000000E-06 8.000000E-06 1.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.741140E+03 1.370000E-04 -4.800000E-05 1.100000E-05 1.600000E-05 3.500000E-05 3.900000E-05 5.700000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.557160E+03 6.330000E-04 -2.230000E-04 4.900000E-05 7.200000E-05 1.480000E-04 2.240000E-04 2.980000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.093510E+03 2.428000E-03 -8.580000E-04 1.900000E-04 2.850000E-04 6.300000E-04 6.930000E-04 1.024000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.061610E+02 8.088000E-03 -2.874000E-03 6.290000E-04 9.310000E-04 1.913000E-03 2.880000E-03 3.848000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.471390E+02 2.380100E-02 -8.549000E-03 1.896000E-03 2.837000E-03 6.282000E-03 6.944000E-03 1.031900E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.254150E+02 6.149000E-02 -2.252800E-02 4.940000E-03 7.309000E-03 1.502500E-02 2.274700E-02 3.071100E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.565120E+01 1.338960E-01 -5.061200E-02 1.128400E-02 1.689000E-02 3.767000E-02 4.062500E-02 6.179900E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.530790E+01 2.315900E-01 -9.085300E-02 1.997500E-02 2.948800E-02 5.952100E-02 9.665800E-02 1.300020E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.942600E+01 3.051640E-01 -1.261670E-01 2.865200E-02 4.331500E-02 1.023020E-01 9.220400E-02 1.521010E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.084380E+01 2.709610E-01 -1.087830E-01 2.344700E-02 3.426200E-02 6.671600E-02 2.132970E-01 3.802740E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.043590E+00 1.290850E-01 3.801400E-02 -1.015700E-02 -1.264200E-02 -4.698000E-03 -2.060540E-01 -8.124970E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.302450E+00 2.343200E-02 2.686010E-01 -7.378100E-02 -1.153800E-01 -3.942540E-01 -6.970400E-01 -1.533676E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.763890E+00 -9.120000E-04 4.011180E-01 -1.060330E-01 -1.597990E-01 -4.102480E-01 -5.861790E-01 2.745308E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.213860E-01 -1.880000E-03 3.201590E-01 -1.072140E-01 -1.624660E-01 -1.014100E-02 2.095397E+00 -1.935220E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.603730E-01 -7.740000E-04 1.178280E-01 3.888700E-02 1.157490E-01 1.189173E+00 -6.206040E-01 -2.151771E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.836130E-01 -5.000000E-05 1.032100E-02 3.560020E-01 6.334080E-01 -4.768800E-02 -1.276103E+00 2.200539E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.585700E-02 -2.000000E-06 -2.070000E-04 5.256190E-01 3.848220E-01 -7.406230E-01 1.094944E+00 -1.019177E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.114700E-02 -1.000000E-06 2.100000E-04 2.288990E-01 1.384300E-02 -1.342700E-02 3.099900E-02 -9.250300E-02 1.000000E+00 0.000000E+00 0.000000E+00
9.981800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.170200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
4.891150E+02 1.610000E-04 -1.770000E-04 2.550000E-04 -3.430000E-04 -4.800000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.472080E+02 1.504000E-03 -1.662000E-03 2.417000E-03 -3.370000E-03 -4.114000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.712780E+01 8.264000E-03 -9.167000E-03 1.336000E-02 -1.824500E-02 -2.512800E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.504290E+01 3.030800E-02 -3.381300E-02 5.011300E-02 -7.077200E-02 -9.087600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.166720E+01 8.331000E-02 -9.525300E-02 1.462150E-01 -2.178620E-01 -3.569300E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.682500E+00 1.734770E-01 -2.009730E-01 3.074050E-01 -4.774330E-01 -4.983040E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.813250E+00 2.614830E-01 -2.716650E-01 2.670510E-01 1.101250E-01 1.287022E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.377330E+00 2.996800E-01 -1.618990E-01 -2.621310E-01 1.016616E+00 -1.020050E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.565340E-01 2.695640E-01 1.633340E-01 -6.319990E-01 -3.807830E-01 -1.453025E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.007000E-01 1.786260E-01 4.360160E-01 -2.516000E-03 -8.475000E-01 1.420376E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.301870E-01 6.919500E-02 3.688740E-01 6.017010E-01 5.934410E-01 -2.129640E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.158200E-02 7.464000E-03 7.722600E-02 1.820430E-01 2.794530E-01 -5.008240E-01 1.000000E+00 0.000000E+00 0.000000E+00
7.095900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.315000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
1.105270E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.869300E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.145200E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
9.451000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.175000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
7.567300E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.696700E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.805900E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.657000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
6.931900E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.274200E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.315600E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
7.063200E+00 1.000000E+00 0.000000E+00
3.150200E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Co
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Co
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
cobalt: "cc-pwCV5Z-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.610300E+08 8.662183E-08 -4.556183E-08 1.041562E-08 -2.200797E-09 -4.305752E-09 -7.600240E-09 9.197016E-09 -1.070534E-08 0.000000E+00 0.000000E+00 0.000000E+00
2.875580E+07 5.771763E-07 -3.035847E-07 6.941461E-08 -1.466850E-08 -2.848385E-08 -5.006064E-08 6.187033E-08 -7.038714E-08 0.000000E+00 0.000000E+00 0.000000E+00
6.423240E+06 3.338777E-06 -1.756166E-06 4.014470E-07 -8.482259E-08 -1.662977E-07 -2.938904E-07 3.535327E-07 -4.141923E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.721200E+06 1.525639E-05 -8.024821E-06 1.835009E-06 -3.877784E-07 -7.515459E-07 -1.319357E-06 1.639554E-06 -1.854049E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.339940E+05 5.896429E-05 -3.101768E-05 7.090429E-06 -1.498105E-06 -2.944684E-06 -5.211710E-06 6.223594E-06 -7.350041E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.861940E+05 1.992702E-04 -1.048428E-04 2.398084E-05 -5.067913E-06 -9.789564E-06 -1.715261E-05 2.151491E-05 -2.408411E-05 0.000000E+00 0.000000E+00 0.000000E+00
7.120170E+04 6.077789E-04 -3.199314E-04 7.316286E-05 -1.545763E-05 -3.050378E-05 -5.410968E-05 6.389719E-05 -7.638731E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.927620E+04 1.710961E-03 -9.016105E-04 2.064944E-04 -4.364220E-05 -8.391909E-05 -1.466455E-04 1.863210E-04 -2.056945E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.274230E+04 4.517474E-03 -2.386390E-03 5.470930E-04 -1.155867E-04 -2.292077E-04 -4.077240E-04 4.749694E-04 -5.763721E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.800510E+03 1.127782E-02 -5.988100E-03 1.379359E-03 -2.915733E-04 -5.578224E-04 -9.719138E-04 1.252974E-03 -1.362515E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.736960E+03 2.661227E-02 -1.428063E-02 3.311503E-03 -6.997388E-04 -1.395052E-03 -2.489639E-03 2.859209E-03 -3.527424E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.329990E+03 5.860637E-02 -3.211732E-02 7.570774E-03 -1.601143E-03 -3.045922E-03 -5.291021E-03 6.940624E-03 -7.424293E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.626110E+02 1.169482E-01 -6.678496E-02 1.617381E-02 -3.420234E-03 -6.873444E-03 -1.233031E-02 1.389573E-02 -1.758255E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.374150E+02 1.999746E-01 -1.236623E-01 3.158299E-02 -6.691847E-03 -1.259770E-02 -2.177919E-02 2.959972E-02 -3.075095E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.752340E+02 2.643784E-01 -1.908018E-01 5.307111E-02 -1.125825E-02 -2.314866E-02 -4.215306E-02 4.516314E-02 -6.133217E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.264340E+01 2.249341E-01 -2.115468E-01 6.689319E-02 -1.427562E-02 -2.548397E-02 -4.281763E-02 6.841808E-02 -6.129559E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.975760E+01 9.906240E-02 -9.922228E-02 3.338852E-02 -7.134768E-03 -1.958046E-02 -4.064818E-02 1.839713E-02 -6.543693E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.707280E+01 5.071482E-02 1.722946E-01 -8.553213E-02 1.848341E-02 4.772897E-02 9.666274E-02 -5.186229E-02 1.523938E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.486100E+01 8.902685E-02 4.619215E-01 -2.983211E-01 6.724484E-02 1.149297E-01 1.952451E-01 -3.974522E-01 3.484988E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.181210E+00 7.586152E-02 3.996247E-01 -3.720681E-01 8.704356E-02 2.257042E-01 5.139452E-01 -6.606775E-01 1.604400E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.479410E+00 2.214222E-02 1.162798E-01 -3.313281E-02 4.998014E-03 -6.554148E-02 -2.545005E-01 5.215581E-01 -3.274465E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.411910E+00 1.717531E-03 8.604498E-03 4.476713E-01 -1.238556E-01 -2.493425E-01 -9.219539E-01 2.838146E+00 -1.449252E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.258440E+00 -5.409407E-06 -1.265293E-03 5.711223E-01 -1.989520E-01 -6.686389E-01 -1.008643E+00 -2.970658E+00 7.547170E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.312340E-01 -6.718433E-05 -7.648586E-04 2.346370E-01 -1.759940E-01 2.041108E-01 2.264662E+00 -8.507557E-01 -6.991470E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.152970E-01 -7.178600E-07 -6.404352E-05 1.505834E-02 7.944520E-02 1.227907E+00 5.803464E-01 4.245559E+00 3.155202E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.185100E-01 6.032560E-06 6.372632E-05 -3.444353E-03 4.024933E-01 1.857518E-01 -2.105359E+00 -2.937293E+00 9.784141E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.720900E-02 6.126313E-06 1.662965E-05 3.212369E-03 5.034063E-01 -4.763281E-01 8.909444E-02 -1.140954E+00 -3.643364E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.716600E-02 2.509112E-06 1.570013E-05 1.675018E-04 1.730481E-01 -6.704814E-01 9.625762E-01 1.438165E+00 1.948103E+00 1.000000E+00 0.000000E+00 0.000000E+00
7.351900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.622800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
9.751260E+04 2.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 1.000000E-06 1.000000E-06 1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.381510E+04 2.100000E-05 -7.000000E-06 2.000000E-06 3.000000E-06 5.000000E-06 8.000000E-06 1.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
7.540430E+03 1.300000E-04 -4.600000E-05 1.000000E-05 1.600000E-05 3.500000E-05 3.800000E-05 5.400000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.854080E+03 6.050000E-04 -2.150000E-04 4.700000E-05 7.300000E-05 1.480000E-04 2.170000E-04 3.070000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.217690E+03 2.331000E-03 -8.320000E-04 1.850000E-04 2.900000E-04 6.340000E-04 6.900000E-04 9.720000E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.625150E+02 7.807000E-03 -2.801000E-03 6.130000E-04 9.510000E-04 1.935000E-03 2.826000E-03 4.005000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.742740E+02 2.308900E-02 -8.373000E-03 1.860000E-03 2.922000E-03 6.383000E-03 6.983000E-03 9.911000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.391140E+02 5.990800E-02 -2.216000E-02 4.864000E-03 7.536000E-03 1.534000E-02 2.254100E-02 3.230300E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.285980E+01 1.311200E-01 -5.004300E-02 1.117500E-02 1.756600E-02 3.865400E-02 4.133500E-02 5.947300E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.924480E+01 2.283230E-01 -9.050200E-02 1.991100E-02 3.077000E-02 6.150600E-02 9.648600E-02 1.408890E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.164300E+01 3.033890E-01 -1.266680E-01 2.880900E-02 4.585400E-02 1.063540E-01 9.631100E-02 1.393220E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.211490E+01 2.735320E-01 -1.113190E-01 2.409000E-02 3.678900E-02 7.265900E-02 2.187580E-01 4.563840E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.769120E+00 1.339910E-01 3.270500E-02 -8.661000E-03 -1.078600E-02 2.670000E-04 -1.991620E-01 -9.863130E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.705280E+00 2.551600E-02 2.641890E-01 -7.295300E-02 -1.231490E-01 -4.227860E-01 -7.578960E-01 -1.400931E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.979010E+00 -6.900000E-04 4.016030E-01 -1.066760E-01 -1.705170E-01 -4.236170E-01 -4.881940E-01 2.828169E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.031270E+00 -1.861000E-03 3.244220E-01 -1.079120E-01 -1.595630E-01 6.119600E-02 2.065654E+00 -4.544190E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.136090E-01 -7.880000E-04 1.213180E-01 3.961500E-02 1.356510E-01 1.141035E+00 -6.901820E-01 -1.926268E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.042640E-01 -4.800000E-05 1.081500E-02 3.560400E-01 6.254930E-01 -7.076800E-02 -1.206482E+00 2.085117E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.387800E-02 -2.000000E-06 -2.510000E-04 5.249090E-01 3.770670E-01 -7.197110E-01 1.063578E+00 -9.653770E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.414200E-02 0.000000E+00 2.270000E-04 2.308960E-01 1.619900E-02 -1.851500E-02 4.061500E-02 -1.077040E-01 1.000000E+00 0.000000E+00 0.000000E+00
1.119810E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.619500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
4.952480E+02 1.950000E-04 -2.260000E-04 2.980000E-04 -4.190000E-04 -6.500000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.490380E+02 1.820000E-03 -2.117000E-03 2.841000E-03 -4.079000E-03 -4.633000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.787280E+01 9.860000E-03 -1.150600E-02 1.538000E-02 -2.189500E-02 -3.251900E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.537960E+01 3.541700E-02 -4.167300E-02 5.693200E-02 -8.303100E-02 -1.010780E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.185940E+01 9.488200E-02 -1.148500E-01 1.620180E-01 -2.568910E-01 -4.650190E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.796300E+00 1.886510E-01 -2.300360E-01 3.251240E-01 -5.037510E-01 -3.186010E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.872750E+00 2.703950E-01 -2.787220E-01 2.071440E-01 3.497610E-01 1.514991E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.407836E+00 2.963470E-01 -1.090440E-01 -3.687400E-01 9.348700E-01 -7.612670E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.724070E-01 2.565590E-01 2.309180E-01 -5.808490E-01 -6.383940E-01 -9.671680E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.088350E-01 1.640550E-01 4.341780E-01 1.267060E-01 -6.372560E-01 1.443330E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.342970E-01 6.056700E-02 3.146810E-01 5.876060E-01 6.254560E-01 -4.742000E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.361900E-02 6.043000E-03 5.602600E-02 1.462790E-01 2.138350E-01 -3.586160E-01 1.000000E+00 0.000000E+00 0.000000E+00
8.023200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.918200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
1.257510E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.577200E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.473500E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.097000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.726000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
8.763400E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.310100E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.119800E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
7.941000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
7.882600E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.767400E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.551300E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
8.007000E+00 1.000000E+00 0.000000E+00
3.695000E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Ni
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Ni
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
nickel: "cc-pwCV5Z-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.687930E+08 9.544814E-08 -3.340483E-08 1.123242E-08 -2.340836E-09 -4.519782E-09 -7.967881E-09 9.963678E-09 1.108501E-08 0.000000E+00 0.000000E+00 0.000000E+00
3.013690E+07 6.361561E-07 -2.226369E-07 7.487631E-08 -1.560568E-08 -2.990036E-08 -5.251486E-08 6.665402E-08 7.142717E-08 0.000000E+00 0.000000E+00 0.000000E+00
6.730750E+06 3.680573E-06 -1.288145E-06 4.331184E-07 -9.025955E-08 -1.746510E-07 -3.082074E-07 3.837692E-07 4.312448E-07 0.000000E+00 0.000000E+00 0.000000E+00
1.803370E+06 1.682095E-05 -5.887072E-06 1.980033E-06 -4.126875E-07 -7.891321E-07 -1.384629E-06 1.764347E-06 1.872599E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.594380E+05 6.501477E-05 -2.275726E-05 7.651521E-06 -1.594488E-06 -3.093527E-06 -5.466127E-06 6.771079E-06 7.704611E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.950640E+05 2.197031E-04 -7.691942E-05 2.587536E-05 -5.393313E-06 -1.027782E-05 -1.800365E-05 2.309426E-05 2.410281E-05 0.000000E+00 0.000000E+00 0.000000E+00
7.460070E+04 6.699143E-04 -2.347070E-04 7.892470E-05 -1.644642E-05 -3.203877E-05 -5.672168E-05 6.971023E-05 8.084296E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.068170E+04 1.884806E-03 -6.612896E-04 2.226061E-04 -4.640303E-05 -8.801093E-05 -1.538124E-04 1.991457E-04 2.030273E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.336030E+04 4.971862E-03 -1.750303E-03 5.892384E-04 -1.227884E-04 -2.404162E-04 -4.266789E-04 5.193445E-04 6.163052E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.086160E+03 1.239603E-02 -4.393952E-03 1.483283E-03 -3.092679E-04 -5.834537E-04 -1.017047E-03 1.331023E-03 1.321530E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.874620E+03 2.919925E-02 -1.049957E-02 3.553731E-03 -7.407537E-04 -1.458670E-03 -2.596287E-03 3.128397E-03 3.807283E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.398720E+03 6.417304E-02 -2.373066E-02 8.100150E-03 -1.690220E-03 -3.169439E-03 -5.509995E-03 7.307415E-03 7.035083E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.979810E+02 1.278067E-01 -4.989615E-02 1.724042E-02 -3.598265E-03 -7.146736E-03 -1.278063E-02 1.519845E-02 1.919484E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.561100E+02 2.183849E-01 -9.438365E-02 3.348912E-02 -7.007654E-03 -1.299317E-02 -2.249312E-02 3.067699E-02 2.784042E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.853460E+02 2.897629E-01 -1.511186E-01 5.585983E-02 -1.171488E-02 -2.384859E-02 -4.323339E-02 4.966778E-02 6.926812E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.822210E+01 2.502011E-01 -1.753137E-01 6.942521E-02 -1.467085E-02 -2.566345E-02 -4.327035E-02 6.716041E-02 4.334989E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.288340E+01 1.091251E-01 -7.893694E-02 3.279768E-02 -6.949957E-03 -1.953197E-02 -4.001807E-02 2.675145E-02 1.003238E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.884240E+01 2.418062E-02 1.862733E-01 -9.364737E-02 2.016183E-02 5.137546E-02 1.014123E-01 -7.690265E-02 -2.282821E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.586640E+01 2.017083E-02 4.711517E-01 -3.127333E-01 7.054184E-02 1.179712E-01 1.995643E-01 -3.660499E-01 -1.788302E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.749330E+00 1.584540E-02 3.940073E-01 -3.726099E-01 8.743265E-02 2.305182E-01 5.337974E-01 -8.930662E-01 -2.163284E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.794820E+00 4.573713E-03 1.124290E-01 -1.765121E-02 8.925969E-04 -7.602184E-02 -2.848026E-01 9.868359E-01 4.676830E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.581240E+00 5.366850E-04 1.373033E-02 4.580760E-01 -1.284879E-01 -2.736418E-01 -1.008626E+00 2.714004E+00 -5.082154E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.344500E+00 3.285652E-04 5.757963E-03 5.616617E-01 -1.992698E-01 -6.668219E-01 -8.589707E-01 -3.549184E+00 -6.163050E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.723740E-01 1.056374E-04 2.067697E-03 2.239313E-01 -1.687038E-01 2.779595E-01 2.257135E+00 -1.082087E-01 6.755235E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.246400E-01 1.152728E-05 1.166264E-04 1.414205E-02 9.663179E-02 1.184811E+00 3.158366E-01 3.740358E+00 -4.177687E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.201920E-01 -4.982873E-06 -2.380527E-05 -4.402952E-04 4.091717E-01 1.453091E-01 -1.893134E+00 -2.946991E+00 6.315692E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.815400E-02 2.888491E-06 6.345831E-06 7.001775E-03 4.865605E-01 -4.475209E-01 1.382195E-01 -7.564774E-01 2.658006E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.772300E-02 -3.169329E-07 -3.001530E-06 1.820463E-03 1.645536E-01 -6.639034E-01 9.132428E-01 1.269206E+00 -1.699727E+00 1.000000E+00 0.000000E+00 0.000000E+00
8.268200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.992500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.041580E+05 2.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 1.000000E-06 1.000000E-06 1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.528910E+04 2.200000E-05 -8.000000E-06 2.000000E-06 3.000000E-06 5.000000E-06 8.000000E-06 1.200000E-05 0.000000E+00 0.000000E+00 0.000000E+00
7.974060E+03 1.360000E-04 -4.900000E-05 1.000000E-05 2.000000E-05 3.800000E-05 4.200000E-05 5.700000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.013010E+03 6.310000E-04 -2.270000E-04 4.500000E-05 9.000000E-05 1.590000E-04 2.340000E-04 3.470000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.286410E+03 2.421000E-03 -8.730000E-04 1.770000E-04 3.670000E-04 6.800000E-04 7.520000E-04 1.025000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.958550E+02 8.049000E-03 -2.919000E-03 5.840000E-04 1.162000E-03 2.054000E-03 3.010000E-03 4.482000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.916560E+02 2.361600E-02 -8.659000E-03 1.762000E-03 3.642000E-03 6.757000E-03 7.494000E-03 1.029300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.485440E+02 6.086100E-02 -2.277400E-02 4.563000E-03 9.081000E-03 1.606500E-02 2.371300E-02 3.574300E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.807370E+01 1.326030E-01 -5.121300E-02 1.048400E-02 2.173400E-02 4.054000E-02 4.400500E-02 6.091100E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.214780E+01 2.304730E-01 -9.253300E-02 1.857900E-02 3.666900E-02 6.406600E-02 1.004120E-01 1.565060E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.325990E+01 3.051620E-01 -1.290760E-01 2.697100E-02 5.745900E-02 1.113860E-01 1.054620E-01 1.436090E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.301210E+01 2.713690E-01 -1.101780E-01 2.147400E-02 4.044400E-02 7.391900E-02 2.291670E-01 5.343820E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.263990E+00 1.296230E-01 4.097600E-02 -9.598000E-03 -1.228700E-02 -1.056200E-02 -2.527370E-01 -1.408318E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.973570E+00 2.401400E-02 2.728100E-01 -6.914800E-02 -1.720000E-01 -4.813110E-01 -8.566420E-01 -9.573860E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.121560E+00 -3.590000E-04 4.016420E-01 -9.557100E-02 -1.964310E-01 -3.964750E-01 -2.477960E-01 3.103892E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.105150E+00 -1.462000E-03 3.161390E-01 -9.892500E-02 -1.609770E-01 2.149210E-01 2.120705E+00 -1.369389E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.499500E-01 -6.140000E-04 1.168000E-01 3.645000E-02 2.715720E-01 1.064658E+00 -1.086112E+00 -1.143764E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.107400E-01 -3.000000E-05 1.001100E-02 3.447120E-01 6.358310E-01 -2.559500E-01 -8.818430E-01 1.791053E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.473100E-02 -1.000000E-06 -4.900000E-04 5.277500E-01 2.721880E-01 -6.598570E-01 1.012800E+00 -1.002761E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.390200E-02 0.000000E+00 2.630000E-04 2.436370E-01 8.930000E-03 -4.920000E-04 -3.854000E-03 -3.565600E-02 1.000000E+00 0.000000E+00 0.000000E+00
1.242340E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.075500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
5.688665E+02 1.770000E-04 -1.870000E-04 -2.700000E-04 -3.750000E-04 -5.660000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.712501E+02 1.665000E-03 -1.763000E-03 -2.584000E-03 -3.803000E-03 -4.215000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.649195E+01 9.153000E-03 -9.718000E-03 -1.420000E-02 -2.014800E-02 -2.900400E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.920541E+01 3.348100E-02 -3.577700E-02 -5.319600E-02 -7.931500E-02 -9.314500E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.367848E+01 9.090200E-02 -9.945800E-02 -1.524600E-01 -2.408380E-01 -4.227470E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.697880E+00 1.833980E-01 -2.028120E-01 -3.182580E-01 -5.200670E-01 -4.171620E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.325850E+00 2.663610E-01 -2.604240E-01 -2.569500E-01 2.694850E-01 1.469109E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.631480E+00 2.945410E-01 -1.462650E-01 2.828580E-01 9.484220E-01 -5.187500E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.790140E-01 2.588860E-01 1.412140E-01 6.045360E-01 -4.613840E-01 -1.137344E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.575460E-01 1.730030E-01 4.004590E-01 3.847700E-02 -7.282930E-01 1.335325E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.551630E-01 7.024100E-02 4.007580E-01 -5.667860E-01 4.956350E-01 -2.368740E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.140200E-02 8.331000E-03 1.030330E-01 -2.085100E-01 2.968610E-01 -4.659930E-01 1.000000E+00 0.000000E+00 0.000000E+00
8.943900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.522400E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
1.424130E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.378300E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.856600E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.279400E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.437000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
1.021360E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.073000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.519700E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
9.633000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
8.966100E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.355600E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.852600E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
9.015100E+00 1.000000E+00 0.000000E+00
4.354900E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Cu
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Cu
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
copper: "cc-pwCV5Z-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.931880E+08 8.189248E-08 -4.611013E-08 1.018420E-08 -2.054681E-09 3.816605E-09 -7.757240E-09 9.028583E-09 1.075970E-08 0.000000E+00 0.000000E+00 0.000000E+00
3.394520E+07 5.579701E-07 -3.141616E-07 6.939965E-08 -1.400309E-08 2.582606E-08 -5.227556E-08 6.205817E-08 7.162208E-08 0.000000E+00 0.000000E+00 0.000000E+00
7.510460E+06 3.254124E-06 -1.832284E-06 4.046744E-07 -8.164118E-08 1.519524E-07 -3.091952E-07 3.578757E-07 4.303890E-07 0.000000E+00 0.000000E+00 0.000000E+00
2.001990E+06 1.494164E-05 -8.412987E-06 1.858592E-06 -3.750280E-07 6.903629E-07 -1.395860E-06 1.665776E-06 1.905813E-06 0.000000E+00 0.000000E+00 0.000000E+00
6.193780E+05 5.787620E-05 -3.259135E-05 7.198169E-06 -1.452141E-06 2.709545E-06 -5.521331E-06 6.346135E-06 7.718964E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.156060E+05 1.959305E-04 -1.103469E-04 2.438470E-05 -4.920629E-06 9.029170E-06 -1.822235E-05 2.193900E-05 2.473676E-05 0.000000E+00 0.000000E+00 0.000000E+00
8.232710E+04 5.988528E-04 -3.374510E-04 7.456294E-05 -1.504137E-05 2.817161E-05 -5.752983E-05 6.543424E-05 8.094360E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.378840E+04 1.691000E-03 -9.538171E-04 2.110638E-04 -4.259474E-05 7.782505E-05 -1.566716E-04 1.908891E-04 2.110522E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.467000E+04 4.482558E-03 -2.534704E-03 5.615915E-04 -1.132857E-04 2.131374E-04 -4.363848E-04 4.902082E-04 6.186246E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.657440E+03 1.124215E-02 -6.388537E-03 1.422427E-03 -2.871116E-04 5.221431E-04 -1.048344E-03 1.294337E-03 1.401250E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.130260E+03 2.664563E-02 -1.530315E-02 3.432886E-03 -6.925917E-04 1.309502E-03 -2.689174E-03 2.982099E-03 3.844742E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.515610E+03 5.887107E-02 -3.452258E-02 7.881403E-03 -1.591691E-03 2.879448E-03 -5.765512E-03 7.234214E-03 7.649810E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.525880E+02 1.175196E-01 -7.182859E-02 1.689595E-02 -3.411485E-03 6.499505E-03 -1.341487E-02 1.461464E-02 1.947297E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.822490E+02 1.999504E-01 -1.324045E-01 3.299686E-02 -6.677064E-03 1.195541E-02 -2.383053E-02 3.095278E-02 3.126618E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.982370E+02 2.605024E-01 -2.017660E-01 5.521770E-02 -1.118545E-02 2.180180E-02 -4.568414E-02 4.734078E-02 6.932423E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.048100E+02 2.154194E-01 -2.178903E-01 6.840131E-02 -1.394792E-02 2.363852E-02 -4.575431E-02 7.000877E-02 5.504615E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.638850E+01 9.248247E-02 -9.441542E-02 3.122147E-02 -6.364561E-03 1.706798E-02 -4.125506E-02 1.629399E-02 8.460341E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.078300E+01 5.710446E-02 1.874571E-01 -9.635215E-02 1.991809E-02 -4.783859E-02 1.103493E-01 -5.839350E-02 -1.993583E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.697700E+01 1.024003E-01 4.663918E-01 -3.138457E-01 6.774441E-02 -1.097524E-01 2.148842E-01 -4.104935E-01 -3.185230E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.397250E+00 8.323474E-02 3.836915E-01 -3.649343E-01 8.134341E-02 -2.027580E-01 5.522145E-01 -7.896262E-01 -2.018103E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.172380E+00 2.348642E-02 1.079329E-01 -8.879992E-03 -8.995035E-04 7.260363E-02 -3.395265E-01 9.308371E-01 4.689368E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.795350E+00 1.775061E-03 7.742901E-03 4.608336E-01 -1.219713E-01 2.307255E-01 -9.771007E-01 2.533043E+00 -5.933257E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.458900E+00 -4.661882E-05 -1.244704E-03 5.618870E-01 -1.883443E-01 5.765951E-01 -8.808593E-01 -3.158661E+00 -5.975764E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.287110E-01 -8.666474E-05 -7.418943E-04 2.229206E-01 -1.623329E-01 -1.570176E-01 2.196687E+00 -4.007620E-01 6.398829E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.376420E-01 -1.068949E-06 -4.731810E-05 1.340137E-02 9.426046E-02 -1.091978E+00 4.386372E-01 3.854099E+00 -3.682216E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.278210E-01 1.298399E-07 2.312508E-05 -3.370102E-03 3.962220E-01 -2.691323E-01 -1.817874E+00 -2.887457E+00 2.025323E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.181500E-02 -5.102737E-07 -1.379905E-05 3.065080E-03 4.850819E-01 3.516467E-01 3.019659E-03 -9.069599E-01 2.782276E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.930300E-02 -1.469974E-07 1.206703E-06 9.197157E-05 1.779880E-01 7.882868E-01 9.096255E-01 1.316277E+00 -1.672472E+00 1.000000E+00 0.000000E+00 0.000000E+00
9.345500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.305100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.102940E+05 2.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 1.000000E-06 1.000000E-06 1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.693910E+04 2.200000E-05 -8.000000E-06 2.000000E-06 3.000000E-06 6.000000E-06 8.000000E-06 1.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
8.550710E+03 1.360000E-04 -4.900000E-05 1.000000E-05 1.900000E-05 3.900000E-05 4.100000E-05 6.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.246190E+03 6.300000E-04 -2.280000E-04 4.400000E-05 8.400000E-05 1.650000E-04 2.330000E-04 3.200000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.388460E+03 2.418000E-03 -8.780000E-04 1.720000E-04 3.430000E-04 7.040000E-04 7.420000E-04 1.077000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.424740E+02 8.087000E-03 -2.953000E-03 5.700000E-04 1.090000E-03 2.138000E-03 3.022000E-03 4.161000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.135700E+02 2.390500E-02 -8.826000E-03 1.736000E-03 3.446000E-03 7.080000E-03 7.513000E-03 1.097500E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.591610E+02 6.197100E-02 -2.336400E-02 4.520000E-03 8.638000E-03 1.696100E-02 2.413500E-02 3.357300E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.344140E+01 1.350660E-01 -5.258900E-02 1.040500E-02 2.071800E-02 4.278600E-02 4.437900E-02 6.623500E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.501960E+01 2.334730E-01 -9.462500E-02 1.833200E-02 3.471400E-02 6.727800E-02 1.022350E-01 1.425030E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.488940E+01 3.054990E-01 -1.304500E-01 2.638100E-02 5.412200E-02 1.165020E-01 1.040660E-01 1.738220E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.397310E+01 2.676760E-01 -1.081600E-01 2.018600E-02 3.636800E-02 7.551000E-02 2.338940E-01 4.655980E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.825710E+00 1.264990E-01 4.668700E-02 -1.025000E-02 -1.255600E-02 -1.668900E-02 -2.861980E-01 -1.358425E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.286320E+00 2.302100E-02 2.780770E-01 -6.805400E-02 -1.622150E-01 -5.141990E-01 -8.434390E-01 -8.867940E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.290340E+00 -6.410000E-04 4.021830E-01 -9.149700E-02 -1.771880E-01 -3.794090E-01 -1.843620E-01 2.922628E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.193420E+00 -1.627000E-03 3.112960E-01 -9.495000E-02 -1.563550E-01 2.313430E-01 2.070339E+00 -1.175841E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.937650E-01 -6.570000E-04 1.125510E-01 3.640600E-02 2.360190E-01 1.061475E+00 -1.107660E+00 -1.254904E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.239870E-01 -3.300000E-05 9.397000E-03 3.398340E-01 6.412110E-01 -2.667340E-01 -8.528460E-01 1.842045E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.902600E-02 -1.000000E-06 -5.000000E-04 5.281230E-01 2.955020E-01 -6.195930E-01 1.016669E+00 -1.045561E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.521300E-02 -1.000000E-06 2.580000E-04 2.501400E-01 8.352000E-03 4.491000E-03 -1.524600E-02 -2.425100E-02 1.000000E+00 0.000000E+00 0.000000E+00
1.400350E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.539800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
7.328930E+02 1.250000E-04 -1.550000E-04 1.840000E-04 -2.570000E-04 -3.830000E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.207530E+02 1.198000E-03 -1.488000E-03 1.807000E-03 -2.773000E-03 -3.285000E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.562680E+01 6.836000E-03 -8.527000E-03 1.027700E-02 -1.474500E-02 -2.112500E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.771780E+01 2.626000E-02 -3.295500E-02 4.042700E-02 -6.229000E-02 -7.673600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.776470E+01 7.427300E-02 -9.556500E-02 1.197510E-01 -1.862120E-01 -3.193880E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.764150E+00 1.588570E-01 -2.099910E-01 2.799060E-01 -4.970340E-01 -6.162490E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.417866E+00 2.458580E-01 -2.920560E-01 2.845770E-01 5.197000E-03 1.222932E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.218039E+00 2.865090E-01 -1.738440E-01 -2.072750E-01 9.952550E-01 2.286340E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.093531E+00 2.665050E-01 1.426460E-01 -5.788020E-01 -9.645000E-02 -1.610143E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.230910E-01 1.965650E-01 3.835540E-01 -1.622250E-01 -9.197540E-01 1.026966E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.384750E-01 1.005970E-01 3.616940E-01 5.200430E-01 2.428820E-01 3.819150E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.000260E-01 2.317800E-02 1.395860E-01 3.759220E-01 5.096680E-01 -7.162600E-01 1.000000E+00 0.000000E+00 0.000000E+00
1.085340E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.439600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
1.640960E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.300000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.247500E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.444700E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.005000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
1.159840E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.759100E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.859600E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.104200E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
1.003190E+01 1.000000E+00 0.000000E+00 0.000000E+00
4.883600E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.102400E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
9.982500E+00 1.000000E+00 0.000000E+00
4.942800E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Zn
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Nonrelativistic correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Zn
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
zinc: "cc-pwCV5Z-NR": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.874130E+08 1.009014E-07 -3.115741E-08 1.176468E-08 -2.356493E-09 6.708866E-09 -9.317884E-09 1.206066E-08 1.288013E-08 0.000000E+00 0.000000E+00 0.000000E+00
3.351270E+07 6.704747E-07 -2.070312E-07 7.818630E-08 -1.565939E-08 4.416620E-08 -6.155607E-08 8.110169E-08 7.963494E-08 0.000000E+00 0.000000E+00 0.000000E+00
7.504750E+06 3.863166E-06 -1.192935E-06 4.504171E-07 -9.022205E-08 2.575365E-07 -3.573416E-07 4.602050E-07 5.028311E-07 0.000000E+00 0.000000E+00 0.000000E+00
2.017870E+06 1.756108E-05 -5.422776E-06 2.048043E-06 -4.101783E-07 1.154012E-06 -1.609881E-06 2.130959E-06 2.044870E-06 0.000000E+00 0.000000E+00 0.000000E+00
6.285780E+05 6.747146E-05 -2.083826E-05 7.867565E-06 -1.575992E-06 4.513571E-06 -6.255093E-06 8.004527E-06 8.997462E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.201630E+05 2.265652E-04 -6.998988E-05 2.643679E-05 -5.294514E-06 1.483194E-05 -2.072444E-05 2.765382E-05 2.548089E-05 0.000000E+00 0.000000E+00 0.000000E+00
8.459520E+04 6.864596E-04 -2.122319E-04 8.013127E-05 -1.605261E-05 4.621034E-05 -6.392044E-05 8.099310E-05 9.502563E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.495550E+04 1.919556E-03 -5.944122E-04 2.246143E-04 -4.498259E-05 1.252604E-04 -1.754269E-04 2.367270E-04 2.057590E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.529030E+04 5.035036E-03 -1.565121E-03 5.912514E-04 -1.184624E-04 3.431994E-04 -4.736661E-04 5.928609E-04 7.322220E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.994930E+03 1.249183E-02 -3.912825E-03 1.480820E-03 -2.965895E-04 8.203610E-04 -1.152085E-03 1.574959E-03 1.279062E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.316590E+03 2.931174E-02 -9.329174E-03 3.533956E-03 -7.083659E-04 2.066898E-03 -2.846504E-03 3.517111E-03 4.583798E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.619240E+03 6.427367E-02 -2.109918E-02 8.032240E-03 -1.609791E-03 4.419789E-03 -6.230027E-03 8.651605E-03 6.488435E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.103430E+02 1.280292E-01 -4.460857E-02 1.708455E-02 -3.429679E-03 1.011367E-02 -1.389848E-02 1.689628E-02 2.369604E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.143930E+02 2.196143E-01 -8.543854E-02 3.323558E-02 -6.677830E-03 1.809426E-02 -2.572496E-02 3.686833E-02 2.360841E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.160580E+02 2.943285E-01 -1.398518E-01 5.573178E-02 -1.124816E-02 3.416662E-02 -4.674972E-02 5.445003E-02 9.186954E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.146350E+02 2.592639E-01 -1.674907E-01 7.004526E-02 -1.419067E-02 3.593265E-02 -5.304136E-02 8.690671E-02 1.584593E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.176230E+01 1.154133E-01 -7.864897E-02 3.460894E-02 -7.119783E-03 3.074112E-02 -3.846676E-02 1.740443E-02 1.832209E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.369240E+01 1.748179E-02 1.871467E-01 -9.417457E-02 1.964233E-02 -7.752629E-02 9.700309E-02 -5.212573E-02 -3.620858E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.853150E+01 1.234470E-03 4.773740E-01 -3.185785E-01 6.866033E-02 -1.679194E-01 2.750132E-01 -5.511726E-01 -2.562035E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.021440E+01 1.030887E-05 3.974608E-01 -3.740136E-01 8.451691E-02 -3.562499E-01 6.149135E-01 -1.154350E+00 -2.678416E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.594280E+00 5.407386E-05 1.119124E-01 -7.223424E-03 -2.558593E-03 1.776982E-01 -4.648242E-01 2.146837E+00 8.318698E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.009680E+00 -9.020925E-05 1.021018E-02 4.699051E-01 -1.246873E-01 4.749129E-01 -1.468817E+00 2.463242E+00 -7.754997E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.566840E+00 1.229205E-05 1.535466E-03 5.650018E-01 -1.981732E-01 8.521909E-01 -6.123386E-02 -6.092793E+00 5.798922E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.814370E-01 -1.291299E-05 3.513273E-04 2.128446E-01 -1.626983E-01 -7.724873E-01 2.533326E+00 3.260483E+00 4.480679E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.581180E-01 5.053007E-06 8.700326E-06 1.020773E-02 1.212677E-01 -1.431914E+00 -1.483831E+00 2.078412E+00 -7.985668E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.385560E-01 -4.083295E-06 8.085928E-06 -3.216647E-03 4.147624E-01 4.991946E-01 -9.440243E-01 -4.042447E+00 7.933133E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.617100E-02 1.774070E-06 -4.465779E-06 9.813901E-04 4.840872E-01 5.499585E-01 9.934343E-01 1.742668E+00 -2.683339E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.098600E-02 -4.512962E-07 1.262079E-06 -2.125953E-04 1.419222E-01 2.413894E-01 2.834131E-01 1.569018E-01 -4.235620E-02 1.000000E+00 0.000000E+00 0.000000E+00
1.045080E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.919800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.103490E+05 3.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 -1.000000E-06 1.000000E-06 1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.697130E+04 2.500000E-05 -9.000000E-06 2.000000E-06 3.000000E-06 -7.000000E-06 9.000000E-06 1.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
8.560070E+03 1.540000E-04 -5.700000E-05 1.100000E-05 1.900000E-05 -4.400000E-05 4.700000E-05 7.500000E-05 0.000000E+00 0.000000E+00 0.000000E+00
3.248800E+03 7.110000E-04 -2.660000E-04 4.900000E-05 8.400000E-05 -1.870000E-04 2.580000E-04 3.070000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.389410E+03 2.726000E-03 -1.023000E-03 1.900000E-04 3.350000E-04 -7.860000E-04 8.400000E-04 1.343000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.430430E+02 9.078000E-03 -3.426000E-03 6.280000E-04 1.078000E-03 -2.419000E-03 3.329000E-03 3.979000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.140050E+02 2.664700E-02 -1.017800E-02 1.898000E-03 3.342000E-03 -7.832000E-03 8.405000E-03 1.350800E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.594890E+02 6.834900E-02 -2.668400E-02 4.905000E-03 8.411000E-03 -1.889200E-02 2.621000E-02 3.151800E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.366620E+01 1.462290E-01 -5.904400E-02 1.109100E-02 1.956900E-02 -4.609500E-02 4.832600E-02 8.122400E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.515740E+01 2.463660E-01 -1.036450E-01 1.911000E-02 3.256700E-02 -7.218700E-02 1.064260E-01 1.177440E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.496300E+01 3.093570E-01 -1.371860E-01 2.640400E-02 4.778200E-02 -1.187060E-01 1.112430E-01 2.545370E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.400430E+01 2.518340E-01 -9.803000E-02 1.704800E-02 2.795700E-02 -6.884500E-02 2.196340E-01 2.804660E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.832670E+00 1.075770E-01 7.828400E-02 -1.677700E-02 -2.453000E-02 6.125500E-02 -3.785060E-01 -1.381756E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.284100E+00 1.862300E-02 3.068960E-01 -7.228100E-02 -1.464900E-01 5.482940E-01 -8.342830E-01 -5.845020E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.289010E+00 1.840000E-03 4.020910E-01 -8.883400E-02 -1.492570E-01 2.972820E-01 3.465100E-02 2.831955E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.194360E+00 5.260000E-04 2.839960E-01 -8.550100E-02 -1.363180E-01 -2.716010E-01 1.966759E+00 -1.403082E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.942580E-01 1.340000E-04 8.692800E-02 5.147700E-02 1.989520E-01 -1.037940E+00 -1.224845E+00 -1.086640E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.269140E-01 1.800000E-05 5.854000E-03 3.482630E-01 6.520570E-01 2.883290E-01 -7.377320E-01 1.853779E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.017900E-02 -3.000000E-06 -3.700000E-05 5.207130E-01 3.101190E-01 5.829240E-01 9.916440E-01 -1.111985E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.571800E-02 1.000000E-06 1.050000E-04 2.411100E-01 5.528000E-03 -1.025900E-02 -3.008900E-02 9.953000E-03 1.000000E+00 0.000000E+00 0.000000E+00
1.489710E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.710000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
8.541223E+02 1.100000E-04 1.540000E-04 1.680000E-04 2.020000E-04 -3.210000E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.579496E+02 1.060000E-03 1.484000E-03 1.686000E-03 2.292000E-03 -2.813000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.002319E+02 6.127000E-03 8.615000E-03 9.552000E-03 1.194800E-02 -1.802800E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.417621E+01 2.422700E-02 3.432800E-02 3.916900E-02 5.348900E-02 -6.798500E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.078476E+01 7.056800E-02 1.026560E-01 1.185400E-01 1.599570E-01 -2.814680E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.022756E+01 1.554220E-01 2.346230E-01 3.060170E-01 4.633290E-01 -6.396470E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.151241E+00 2.464650E-01 3.308580E-01 2.800330E-01 1.892000E-03 1.082969E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.590847E+00 2.908540E-01 1.664140E-01 -3.570440E-01 -9.592480E-01 4.414690E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.285801E+00 2.696230E-01 -2.191500E-01 -5.566930E-01 1.085530E-01 -1.689230E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.253440E-01 1.932020E-01 -4.171790E-01 -3.407000E-03 9.818850E-01 9.011120E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.939430E-01 9.282400E-02 -2.879880E-01 5.550480E-01 -3.019870E-01 6.121440E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.289970E-01 1.927300E-02 -7.645400E-02 3.077980E-01 -5.958930E-01 -8.529570E-01 1.000000E+00 0.000000E+00 0.000000E+00
1.159360E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
7.249100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
1.786280E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.039200E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.618000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.628300E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.721000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
1.254060E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.230600E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.095600E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.195100E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
1.122610E+01 1.000000E+00 0.000000E+00 0.000000E+00
5.518900E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.425000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
1.101880E+01 1.000000E+00 0.000000E+00
5.548700E+00 0.000000E+00 1.000000E+00
})
]
)
|