JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-12.1852 |
eV |
Kinetic Energy |
28.4957 |
eV |
Coulomb (Steric+OrbInt) Energy |
-23.4229 |
eV |
XC Energy |
-9.3360 |
eV |
Total Bonding Energy |
-16.4483 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00088071552969 |
Orthogonalized Fragments: |
0.00089764299343 |
SCF: |
0.00096945417963 |
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 |
5.04850111 |
quad-xy |
0.00000000 |
quad-xz |
0.00000000 |
quad-yy |
5.04850111 |
quad-yz |
0.00000000 |
quad-zz |
-10.09700222 |
Timing
Factor |
|
Cpu |
5.93 |
System |
0.40 |
Elapsed |
6.63 |