JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-2.334231 |
eV |
Kinetic Energy |
-7.257434 |
eV |
Coulomb (Steric+OrbInt) Energy |
8.415209 |
eV |
XC Energy |
-0.485332 |
eV |
Dispersion Energy |
0.000000 |
eV |
Total Bonding Energy |
-1.661788 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
-0.00006002481612 |
Orthogonalized Fragments: |
0.00072880881533 |
SCF: |
0.00074180494638 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
X |
Y |
Z |
Total |
2.60775050 |
0.01405210 |
0.17375783 |
0.174325 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-5.38898728 |
-0.05141804 |
-0.54323049 |
2.71069742 |
0.00035531 |
2.67828986 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
3.75000000 |
3.75897449 |
Timing
Factor |
|
Cpu |
52.62433500 |
System |
3.39424800 |
Elapsed |
57.67807388 |