JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-254.6505 |
eV |
Kinetic Energy |
252.2715 |
eV |
Coulomb (Steric+OrbInt) Energy |
-21.5314 |
eV |
XC Energy |
-262.2548 |
eV |
Solvation |
-1.9168 |
eV |
Dispersion Energy |
-1.1887 |
eV |
Total Bonding Energy |
-289.2707 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000012762 |
Orthogonalized Fragments: |
0.00027017414301 |
SCF: |
0.00039392690999 |
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 |
31.91580531 |
quad-xy |
-4.74389166 |
quad-xz |
-8.66574498 |
quad-yy |
-16.70803751 |
quad-yz |
-8.99005206 |
quad-zz |
-15.20776781 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.28089 |
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 |
42923.21 |
System |
137.54 |
Elapsed |
43461.23 |