JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-24.0110 |
eV |
Kinetic Energy |
10.1747 |
eV |
Coulomb (Steric+OrbInt) Energy |
26.8382 |
eV |
XC Energy |
-33.6237 |
eV |
Dispersion Energy |
-0.0674 |
eV |
Total Bonding Energy |
-20.6892 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033990 |
Orthogonalized Fragments: |
0.00002794049973 |
SCF: |
0.00002213235177 |
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 |
-5.63735804 |
0.00000000 |
0.00000000 |
-5.63735804 |
0.00000000 |
11.27471609 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
8.92367 |
Timing
Factor |
|
Cpu |
23.78 |
System |
0.41 |
Elapsed |
24.48 |