JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-12.4074 |
eV |
Kinetic Energy |
13.6692 |
eV |
Coulomb (Steric+OrbInt) Energy |
11.1665 |
eV |
XC Energy |
-32.2248 |
eV |
Dispersion Energy |
-0.0319 |
eV |
Total Bonding Energy |
-19.8285 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033977 |
Orthogonalized Fragments: |
0.00001801904813 |
SCF: |
0.00002676938267 |
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 |
-3.77777986 |
0.00000000 |
0.00000000 |
-0.36308488 |
0.00000000 |
4.14086474 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
56.00000 |
56.10376 |
Timing
Factor |
|
Cpu |
29.09 |
System |
0.52 |
Elapsed |
30.69 |