JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-1.166542 |
eV |
Kinetic Energy |
-5.341600 |
eV |
Coulomb (Steric+OrbInt) Energy |
6.324153 |
eV |
XC Energy |
-0.778299 |
eV |
Dispersion Energy |
0.000000 |
eV |
Total Bonding Energy |
-0.962288 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00005532673932 |
Orthogonalized Fragments: |
0.00095196395435 |
SCF: |
0.00096339449441 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
X |
Y |
Z |
Total |
-1.70764383 |
2.05184815 |
0.04858429 |
2.052423 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-4.45595956 |
18.10676501 |
0.11552813 |
-7.73124400 |
-0.75077441 |
12.18720355 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
3.75000000 |
3.75852124 |
Timing
Factor |
|
Cpu |
158.26379900 |
System |
6.31100400 |
Elapsed |
168.04824018 |