Pair potentials:

(1-1):(9.7342365892908E+03/r)*(0.1818*exp(-2.8616724320005E+01*r)+0.5099*exp(-8.

0396064E+00*r)+0.2802*exp(-3.6030244464156E+00*r)+0.02817*exp(-1.8028536321603E+

00*r))*H0(0.9000-r)+exp(1.4796142045935E+01-1.9973432148717E+01*r+1.350233258997

9E+01*r^2-3.5071578146896E+00*r^3)*H(r-0.9000)*H0(1.9500-r)+(2.0073756708168E+02

*(H(2.1-r)*(2.1-r)^3)+1.2846482107540E+01*(H(2.2-r)*(2.2-r)^3)+5.1138498384358E+

00*(H(2.3-r)*(2.3-r)^3)+4.6546397075112E+00*(H(2.4-r)*(2.4-r)^3)-3.5531334827301

E+00*(H(2.5-r)*(2.5-r)^3)+2.9225954682095E+00*(H(2.6-r)*(2.6-r)^3)-1.43824843049

81E-01*(H(2.7-r)*(2.7-r)^3)+7.8039179252049E-01*(H(2.8-r)*(2.8-r)^3)-2.214960961

3243E+00*(H(3.0-r)*(3.0-r)^3)+2.4946645072801E+00*(H(3.3-r)*(3.3-r)^3)-9.1035883

084969E-01*(H(3.7-r)*(3.7-r)^3)+2.1601501777052E-01*(H(4.2-r)*(4.2-r)^3)-6.80277

01259192E-03*(H(4.7-r)*(4.7-r)^3)+3.6058355099128E-02*(H(5.3-r)*(5.3-r)^3)-1.880

2178181502E-02*(H(6.0-r)*(6.0-r)^3))*H(r-1.9500)

-(1-1)':(9.7342365892908E+03/r)*((1/r+2.8616724320005E+01)*0.1818*exp(-2.8616724

01*r)+(1/r+8.4267310396064E+00)*0.5099*exp(-8.4267310396064E+00*r)+(1/r+3.603024

4464156E+00)*0.2802*exp(-3.6030244464156E+00*r)+(1/r+1.8028536321603E+00)*0.0281

7*exp(-1.8028536321603E+00*r))*H0(0.9000-r)-(-1.9973432148717E+01+2.700466517995

9E+01*r-1.0521473444069E+01*r^2)*exp(1.4796142045935E+01-1.9973432148717E+01*r+1

.3502332589979E+01*r^2-3.5071578146896E+00*r^3)*H(r-0.9000)*H0(1.9500-r)+(2.0073

756708168E+02*(H(2.1-r)*3*(2.1-r)^2)+1.2846482107540E+01*(H(2.2-r)*3*(2.2-r)^2)+

5.1138498384358E+00*(H(2.3-r)*3*(2.3-r)^2)+4.6546397075112E+00*(H(2.4-r)*3*(2.4-

r)^2)-3.5531334827301E+00*(H(2.5-r)*3*(2.5-r)^2)+2.9225954682095E+00*(H(2.6-r)*3

*(2.6-r)^2)-1.4382484304981E-01*(H(2.7-r)*3*(2.7-r)^2)+7.8039179252049E-01*(H(2.

8-r)*3*(2.8-r)^2)-2.2149609613243E+00*(H(3.0-r)*3*(3.0-r)^2)+2.4946645072801E+00

*(H(3.3-r)*3*(3.3-r)^2)-9.1035883084969E-01*(H(3.7-r)*3*(3.7-r)^2)+2.16015017770

52E-01*(H(4.2-r)*3*(4.2-r)^2)-6.8027701259192E-03*(H(4.7-r)*3*(4.7-r)^2)+3.60583

55099128E-02*(H(5.3-r)*3*(5.3-r)^2)-1.8802178181502E-02*(H(6.0-r)*3*(6.0-r)^2))*

H(r-1.9500)

cutoff radius for (1-1) = 6.00 A

Density functions:

(1-1):1.1686859407970E+01*(H(2.4-r)*(2.4-r)^3)-1.4710740098830E-02*(H(3.2-r)*(3.2-r)^3+4.7193527075943E-01*(H(4.2-r)*(4.2-r)^3)

-(1-1)':1.1686859407970E+01*(H(2.4-r)*3*(2.4-r)^2)-1.4710740098830E-02*(H(3.2-r)
*3*(4.2-r)^3)
+4.7193527075943E-01*(H(4.2-r)*3*(4.2-r)^2)

cutoff radius for (1-1) = 4.20 A

Embedding energy:

(1): 1.0000000000000E+00*(-ro^0.5)-3.4937796797960E-04*(ro^2)

(1)': 1.0000000000000E+00*(-0.5/ro^0.5)-3.4937796797960E-04*(2*ro)