JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-594.2793 |
eV |
Kinetic Energy |
682.5619 |
eV |
Coulomb (Steric+OrbInt) Energy |
-110.1353 |
eV |
XC Energy |
-724.4762 |
eV |
Total Bonding Energy |
-746.3289 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000153892816 |
Orthogonalized Fragments: |
0.00007580194735 |
SCF: |
0.00003367335296 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-30.54171162 |
34.15114654 |
22.14837220 |
28.29431752 |
-55.40817231 |
2.24739409 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00192 |