JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-21.1670 |
eV |
Kinetic Energy |
16.8377 |
eV |
Coulomb (Steric+OrbInt) Energy |
15.4295 |
eV |
XC Energy |
-33.4574 |
eV |
Dispersion Energy |
-0.0084 |
eV |
Total Bonding Energy |
-22.3656 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033984 |
Orthogonalized Fragments: |
0.00002486814303 |
SCF: |
0.00004882854576 |
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 |
-1.64120065 |
-0.61788318 |
-0.00000000 |
1.67105363 |
-0.00000000 |
-0.02985298 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
56.00000 |
56.08659 |
Timing
Factor |
|
Cpu |
66.01 |
System |
0.89 |
Elapsed |
67.87 |