JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-14.4228 |
eV |
Kinetic Energy |
14.8709 |
eV |
Coulomb (Steric+OrbInt) Energy |
10.8586 |
eV |
XC Energy |
-31.5747 |
eV |
Dispersion Energy |
-0.0353 |
eV |
Total Bonding Energy |
-20.3033 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033977 |
Orthogonalized Fragments: |
0.00002020144644 |
SCF: |
0.00002812319677 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-0.46388791 |
0.00000000 |
0.00000000 |
-1.82907788 |
0.00000000 |
2.29296579 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
42.00000 |
42.15401 |
Timing
Factor |
|
Cpu |
9.97 |
System |
0.20 |
Elapsed |
10.74 |