JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-18.3795 |
eV |
Kinetic Energy |
17.5009 |
eV |
Coulomb (Steric+OrbInt) Energy |
10.8392 |
eV |
XC Energy |
-32.1234 |
eV |
Dispersion Energy |
-0.0472 |
eV |
Total Bonding Energy |
-22.2101 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033980 |
Orthogonalized Fragments: |
0.00002324863712 |
SCF: |
0.00002237102314 |
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 |
-2.50534285 |
0.00000000 |
0.00000000 |
-2.55463340 |
-0.00000000 |
5.05997625 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
12.00000 |
14.60611 |
Timing
Factor |
|
Cpu |
6.91 |
System |
0.20 |
Elapsed |
9.23 |