JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-240.6570 |
eV |
Kinetic Energy |
240.4785 |
eV |
Coulomb (Steric+OrbInt) Energy |
-22.8079 |
eV |
XC Energy |
-249.9989 |
eV |
Solvation |
-1.8063 |
eV |
Dispersion Energy |
-1.0516 |
eV |
Total Bonding Energy |
-275.8433 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000012188 |
Orthogonalized Fragments: |
0.00025647052994 |
SCF: |
0.00038002461058 |
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 |
-2.50155410 |
quad-xy |
-2.32022280 |
quad-xz |
7.58051180 |
quad-yy |
21.90219434 |
quad-yz |
-0.87467585 |
quad-zz |
-19.40064023 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.75000 |
0.75564 |
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 |
30109.59 |
System |
80.95 |
Elapsed |
30359.98 |