GENERAL INFO

Title: Sample title
Program: ADF 2010
Author: Test author
Formula: C 59 H 35 N 11 O 2 Zn 2
Calculation type: Single point (Phase gas)
Method(s): DFT ( PW91x PW91c SAOP )
VWN
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : C(2V)

ATOM INFO

Atomic coordinates

MOLECULAR INFO

Charge 0
Multiplicity 1

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.28
System 0.06
Ellapsed 0.86

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.15
System 0.04
Ellapsed 0.26

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.21
System 0.04
Ellapsed 0.35

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.21
System 0.05
Ellapsed 0.34

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.22
System 0.04
Ellapsed 0.34

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -710.2576 eV
Kinetic Energy 1536.7424 eV
Coulomb (Steric+OrbInt) Energy -826.0501 eV
XC Energy -746.9647 eV
Total Bonding Energy -746.5299 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00016710687583
Orthogonalized Fragments: 0.00719983106765
SCF: 0.00326576907409

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 17.35773705
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy -14.14385075
quad-yz 0.00000000
quad-zz -3.21388630

Final Excitation Energies

Symmetry A1
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)
Symmetry A2
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)
Symmetry B1
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)
Symmetry B2
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)

Rotatory strengths

Symmetry A1
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.

Rotatory strengths R in 10**(-40) esu**2 * cm**2 , (multiply by 1.07827 to obtain reduced rotatory strengths), magnetic transition dipole vectors m in a.u.:
Symmetry A2
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.

Rotatory strengths R in 10**(-40) esu**2 * cm**2 , (multiply by 1.07827 to obtain reduced rotatory strengths), magnetic transition dipole vectors m in a.u.:
Symmetry B1
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.

Rotatory strengths R in 10**(-40) esu**2 * cm**2 , (multiply by 1.07827 to obtain reduced rotatory strengths), magnetic transition dipole vectors m in a.u.:
Symmetry B2
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.

Rotatory strengths R in 10**(-40) esu**2 * cm**2 , (multiply by 1.07827 to obtain reduced rotatory strengths), magnetic transition dipole vectors m in a.u.:

Timing

Factor
Cpu 2559.45
System 735.95
Ellapsed 3302.51

Input file