JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
2.4188 |
eV |
Kinetic Energy |
-0.1289 |
eV |
Coulomb (Steric+OrbInt) Energy |
1.5204 |
eV |
XC Energy |
-0.0257 |
eV |
Total Bonding Energy |
3.7846 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00084140350793 |
Orthogonalized Fragments: |
0.00084716942428 |
SCF: |
0.00084913662481 |
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 |
6.31056317 |
quad-xy |
0.00000000 |
quad-xz |
0.00000000 |
quad-yy |
6.31056317 |
quad-yz |
0.00000000 |
quad-zz |
-12.62112633 |
Timing
Factor |
|
Cpu |
3.04 |
System |
0.15 |
Elapsed |
3.36 |