GENERAL INFO
| Title: | Sample calculation |
| Program: | AMS 2021.101 |
| Author: | John Doe |
| Formula: | Mo12O40P |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | T(D) |
MOLECULAR INFO
| Charge: | -3 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| 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: | 1800.148987 | |
| COSMO surface volume: | 5113.562166 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -12.774001 | eV |
| Kinetic Energy | 15.303906 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.265898 | eV |
| XC Energy | -12.151474 | eV |
| Solvation | -0.379559 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -16.267026 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000094128 |
| Orthogonalized Fragments: | 0.00039566902184 |
| SCF: | 0.00016283870703 |
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 | 0.000000 |
| quad-xy | 0.000000 |
| quad-xz | -0.000000 |
| quad-yy | 0.000000 |
| quad-yz | 0.000000 |
| quad-zz | -0.000000 |
Final Excitation Energies
Symmetry T2
Excitation energies E in a.u. , oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)
Timing
| Factor | |
|---|---|
| Cpu | 3665.821099 |
| System | 20.881305 |
| Elapsed | 3718.689400 |
Input file
Report data
This HTML file
