JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-255.9788 |
eV |
Kinetic Energy |
251.1304 |
eV |
Coulomb (Steric+OrbInt) Energy |
-17.3891 |
eV |
XC Energy |
-263.8468 |
eV |
Solvation |
-2.0994 |
eV |
Dispersion Energy |
-1.1810 |
eV |
Total Bonding Energy |
-289.3647 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000012761 |
Orthogonalized Fragments: |
0.00026688674029 |
SCF: |
0.00039232625588 |
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 |
1.55158415 |
quad-xy |
2.63197897 |
quad-xz |
7.22920795 |
quad-yy |
20.44717822 |
quad-yz |
-7.59965862 |
quad-zz |
-21.99876237 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.99873 |
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 |
31164.25 |
System |
83.67 |
Elapsed |
31234.24 |