JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-484.7395 |
eV |
Kinetic Energy |
481.3784 |
eV |
Coulomb (Steric+OrbInt) Energy |
-37.1364 |
eV |
XC Energy |
-504.5266 |
eV |
Solvation |
-5.1864 |
eV |
Dispersion Energy |
-2.7441 |
eV |
Total Bonding Energy |
-552.9545 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000024461 |
Orthogonalized Fragments: |
0.00050644067185 |
SCF: |
0.00076510808572 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
-61.31331648 |
quad-xy |
-17.66706256 |
quad-xz |
-11.05313358 |
quad-yy |
-57.46507405 |
quad-yz |
23.10817349 |
quad-zz |
118.77839053 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.93133 |
Final Excitation Energies
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)
Timing
Factor |
|
Cpu |
147680.82 |
System |
353.82 |
Elapsed |
167856.51 |