JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-691.0086 |
eV |
Kinetic Energy |
801.9322 |
eV |
Coulomb (Steric+OrbInt) Energy |
-132.5768 |
eV |
XC Energy |
-857.3001 |
eV |
Total Bonding Energy |
-878.9532 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000154088445 |
Orthogonalized Fragments: |
0.00008874759011 |
SCF: |
0.00003978556992 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-287.10410061 |
-326.45759827 |
-63.78888564 |
56.57165373 |
-115.87770738 |
230.53244688 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00186 |