JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-24.1008 |
eV |
Kinetic Energy |
16.8058 |
eV |
Coulomb (Steric+OrbInt) Energy |
17.5818 |
eV |
XC Energy |
-33.0785 |
eV |
Dispersion Energy |
-0.0327 |
eV |
Total Bonding Energy |
-22.8243 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033985 |
Orthogonalized Fragments: |
0.00002479691776 |
SCF: |
0.00003115851763 |
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 |
2.15888393 |
-1.41970913 |
-0.00000000 |
1.87972542 |
0.00000000 |
-4.03860935 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
9.09421 |
Timing
Factor |
|
Cpu |
17.81 |
System |
0.28 |
Elapsed |
18.61 |