JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-485.5012 |
eV |
Kinetic Energy |
482.4895 |
eV |
Coulomb (Steric+OrbInt) Energy |
-37.0887 |
eV |
XC Energy |
-505.0524 |
eV |
Solvation |
-5.2156 |
eV |
Dispersion Energy |
-2.8060 |
eV |
Total Bonding Energy |
-553.1745 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000024459 |
Orthogonalized Fragments: |
0.00050818298239 |
SCF: |
0.00076605927249 |
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 |
85.85905345 |
quad-xy |
-17.29777986 |
quad-xz |
-61.39196871 |
quad-yy |
-89.60467535 |
quad-yz |
2.94759368 |
quad-zz |
3.74562190 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.96076 |
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 |
107622.54 |
System |
301.45 |
Elapsed |
108057.77 |