Title: Sample calculation
Program: AMS 2021.101
Author: John Doe
Formula: C6H6
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( VWN )
Core Treatment : Frozen Orbital(s)
Symmetry : D(6H)


Atomic coordinates [Å] (optimized)


Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -2.123684 eV
Kinetic Energy 2.850648 eV
Coulomb (Steric+OrbInt) Energy -0.904996 eV
XC Energy -2.693651 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -2.871684 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000001133
Orthogonalized Fragments: 0.00033997258230
SCF: 0.00235063378511

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 4.294240
quad-xy -0.000000
quad-xz -0.000000
quad-yy 4.294241
quad-yz 0.000000
quad-zz -8.588481


Cpu 4.096256
System 1.152072
Elapsed 5.646411

Input file

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