JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-48.2097 |
eV |
Kinetic Energy |
42.1656 |
eV |
Coulomb (Steric+OrbInt) Energy |
8.5697 |
eV |
XC Energy |
-54.9435 |
eV |
Total Bonding Energy |
-52.4178 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00004016231419 |
Orthogonalized Fragments: |
0.00227305151824 |
SCF: |
0.00084911792617 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
6.31070226 |
quad-xy |
0.00000000 |
quad-xz |
0.00000000 |
quad-yy |
6.31070226 |
quad-yz |
0.00000000 |
quad-zz |
-12.62140452 |
Timing
Factor |
|
Cpu |
2.32 |
System |
0.18 |
Elapsed |
2.73 |