JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-45.9010 |
eV |
Kinetic Energy |
51.7033 |
eV |
Coulomb (Steric+OrbInt) Energy |
-7.5385 |
eV |
XC Energy |
-61.0803 |
eV |
Total Bonding Energy |
-62.8165 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000776243786 |
Orthogonalized Fragments: |
0.00052110537243 |
SCF: |
0.00033859854569 |
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 |
5.17257647 |
quad-xy |
0.00000000 |
quad-xz |
0.00000000 |
quad-yy |
5.17257647 |
quad-yz |
0.00000000 |
quad-zz |
-10.34515295 |
Timing
Factor |
|
Cpu |
1.50 |
System |
0.09 |
Elapsed |
1.74 |