Sample calculation

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)

ATOM INFO

Atomic coordinates [Å] (optimized)

12
Sample calculation
C	-0.000000	1.393828	0.000000
C	1.207091	0.696914	0.000000
C	1.207091	-0.696914	0.000000
C	0.000000	-1.393828	0.000000
C	-1.207091	-0.696914	0.000000
C	-1.207091	0.696914	0.000000
H	2.155522	1.244491	0.000000
H	2.155522	-1.244491	0.000000
H	-0.000000	-2.488982	0.000000
H	-2.155522	-1.244491	0.000000
H	-2.155522	1.244491	0.000000
H	0.000000	2.488982	0.000000

MOLECULAR INFO

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

Timing

Factor
Cpu	4.096256
System	1.152072
Elapsed	5.646411

Input file

Report data

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