Title: Sample calculation
Program: AMS 2021.101
Author: John Doe
Formula: CH4
Calculation type: Single point (Solvation)
Method(s): DFT ( VWN )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM


Atomic coordinates [Å]


Charge: 0
Multiplicity: 1

Solvation input

Solvent name: DMSO
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.04000
Dielectric Constant (EPSL) 46.70000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000
COSMO surface area: 200.961503
COSMO surface volume: 259.746027

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -0.343456 eV
Kinetic Energy 0.933917 eV
Coulomb (Steric+OrbInt) Energy -0.686224 eV
XC Energy -0.798184 eV
Solvation -0.000143 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.894090 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000198
Orthogonalized Fragments: 0.00012403448687
SCF: 0.00071726884861

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 0.000901
quad-xy -0.001498
quad-xz 0.001161
quad-yy -0.002394
quad-yz 0.000645
quad-zz 0.001493


Cpu 1.732108
System 0.692043
Elapsed 3.318933

Input file

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