Title: Sample calculation
Program: AMS 2021.101
Author: John Doe
Formula: CH4
Calculation type: Single point (Phase gas)
Method(s): DFT ( Becke88 LYP )
Exchange only == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM


Atomic coordinates [Å]


Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -0.343705 eV
Kinetic Energy 0.859210 eV
Coulomb (Steric+OrbInt) Energy -0.628246 eV
XC Energy -0.720467 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.833207 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000211
Orthogonalized Fragments: 0.00011810949598
SCF: 0.00074113193475

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 0.000507
quad-xy -0.002226
quad-xz 0.001462
quad-yy -0.002845
quad-yz 0.000903
quad-zz 0.002338


Cpu 1.588099
System 0.664041
Elapsed 2.723435

Input file

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