JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-23.6263 |
eV |
Kinetic Energy |
17.2709 |
eV |
Coulomb (Steric+OrbInt) Energy |
15.7361 |
eV |
XC Energy |
-32.4211 |
eV |
Dispersion Energy |
-0.0292 |
eV |
Total Bonding Energy |
-23.0695 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033986 |
Orthogonalized Fragments: |
0.00002414947959 |
SCF: |
0.00003850006856 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-0.39648061 |
0.06718659 |
0.37982308 |
3.57818957 |
0.45272487 |
-3.18170896 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
12.00000 |
14.34093 |
Timing
Factor |
|
Cpu |
149.04 |
System |
1.92 |
Elapsed |
151.69 |