JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-686.6274 |
eV |
Kinetic Energy |
634.1089 |
eV |
Coulomb (Steric+OrbInt) Energy |
-2.6505 |
eV |
XC Energy |
-707.8224 |
eV |
Total Bonding Energy |
-762.9915 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000044899 |
Orthogonalized Fragments: |
0.00007963580578 |
SCF: |
0.00003930988120 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
2320.13954957 |
1059.36961501 |
1848.60236448 |
909.03415027 |
-3326.36953889 |
-3229.17369984 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
24.75000 |
24.76574 |