Title: Sample calculation
Program: AMS 2021.101
Author: John Doe
Formula: CH4
Calculation type: Geometry optimization Frequencies (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
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
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: 199.660621
COSMO surface volume: 256.530981

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -0.353284 eV
Kinetic Energy 0.811827 eV
Coulomb (Steric+OrbInt) Energy -0.600057 eV
XC Energy -0.730348 eV
Solvation -0.000240 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.872103 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000086
Orthogonalized Fragments: 0.00000367373121
SCF: 0.00002489349955

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 -0.000438
quad-xy -0.000628
quad-xz -0.000026
quad-yy 0.000832
quad-yz -0.000022
quad-zz -0.000395

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.043106 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 0.000055 0.000024 0.000000 0.000079
Internal Energy (cal.mol-1.K-1): 0.001416 0.001416 0.043154 0.045986
Constant Volume Heat Capacity (cal.mol-1.K-1): 0.000005 0.000005 0.000001 0.000011
G (kJ.mol-1 // kcal.mol-1) -81.5 // -19.5

Timing

Factor
Cpu 18.149134
System 1.868116
Elapsed 21.243341

Input file



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