GENERAL INFO

Title: /OPBE tz2p_Fe_IInc2co_3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/473
Program: ADF 2009
Author: Swart, Marcel
Formula: C 3 Fe 1 N 2 O 1
Calculation type: Single point (Phase gas)
Method(s): DFT ( OPTX PBEc )
VWN
Core Treatment : Frozen Orbital(s)
Electric Field : == Not Default ==
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 3
Spin polarization: 2

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.35
System 0.12
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.40
System 0.08
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.34
System 0.12
Elapsed 0.45

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.47
System 0.10
Elapsed 0.58

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3100 eV
Coulomb (Steric+OrbInt) Energy -8.1624 eV
XC Energy -48.8455 eV
Total Bonding Energy -54.9946 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012776
SCF: 0.00006938041829

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24876336 -0.00000003 0.00000002 -18.17734499 -0.00000001 6.92858163

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06840

Timing

Factor
Cpu 787.87
System 31.17
Elapsed 820.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.37
System 0.11
Elapsed 0.49

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.38
System 0.12
Elapsed 0.50

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.34
System 0.13
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.51
System 0.08
Elapsed 0.60

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3088 eV
Coulomb (Steric+OrbInt) Energy -8.1611 eV
XC Energy -48.8451 eV
Total Bonding Energy -54.9951 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006938478292

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24850534 -0.00000003 -0.02686303 -18.17723482 -0.00000001 6.92872948

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06840

Timing

Factor
Cpu 571.69
System 19.70
Elapsed 593.19

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.36
System 0.11
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.36
System 0.12
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.35
System 0.11
Elapsed 0.46

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.48
System 0.11
Elapsed 0.59

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3050 eV
Coulomb (Steric+OrbInt) Energy -8.1570 eV
XC Energy -48.8438 eV
Total Bonding Energy -54.9968 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006939731650

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24764592 -0.00000003 -0.05371355 -18.17676828 -0.00000001 6.92912236

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06839

Timing

Factor
Cpu 1645.39
System 60.04
Elapsed 1708.95

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.39
System 0.08
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.39
System 0.10
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.37
System 0.09
Elapsed 0.46

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.49
System 0.10
Elapsed 0.59

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.2988 eV
Coulomb (Steric+OrbInt) Energy -8.1502 eV
XC Energy -48.8416 eV
Total Bonding Energy -54.9995 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006941858511

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24627844 -0.00000003 -0.08057118 -18.17606564 -0.00000001 6.92978720

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06838

Timing

Factor
Cpu 4018.22
System 149.31
Elapsed 4175.50

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.38
System 0.09
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.40
System 0.08
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.35
System 0.10
Elapsed 0.45

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.47
System 0.12
Elapsed 0.58

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3088 eV
Coulomb (Steric+OrbInt) Energy -8.1611 eV
XC Energy -48.8451 eV
Total Bonding Energy -54.9951 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006938478261

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24850526 -0.00000003 0.02686306 -18.17723463 -0.00000001 6.92872938

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06840

Timing

Factor
Cpu 559.33
System 18.90
Elapsed 578.89

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.40
System 0.07
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.38
System 0.09
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.38
System 0.07
Elapsed 0.45

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.51
System 0.07
Elapsed 0.58

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3050 eV
Coulomb (Steric+OrbInt) Energy -8.1570 eV
XC Energy -48.8438 eV
Total Bonding Energy -54.9968 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006939731645

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24764592 -0.00000003 0.05371358 -18.17676829 -0.00000001 6.92912237

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06839

Timing

Factor
Cpu 1633.08
System 56.28
Elapsed 1690.91

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.38
System 0.08
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.40
System 0.06
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.39
System 0.06
Elapsed 0.45

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.50
System 0.09
Elapsed 0.60

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.2988 eV
Coulomb (Steric+OrbInt) Energy -8.1502 eV
XC Energy -48.8416 eV
Total Bonding Energy -54.9995 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006941858510

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24627827 -0.00000003 0.08057098 -18.17606535 -0.00000001 6.92978708

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06838

Timing

Factor
Cpu 4104.91
System 152.40
Elapsed 4263.70

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.38
System 0.09
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.36
System 0.09
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.35
System 0.11
Elapsed 0.45

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.44
System 0.14
Elapsed 0.59

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3105 eV
Coulomb (Steric+OrbInt) Energy -8.1613 eV
XC Energy -48.8451 eV
Total Bonding Energy -54.9966 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006937547511

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24819262 -0.00000003 0.00000002 -18.17504174 -0.32365042 6.92684912

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06854

Timing

Factor
Cpu 382.64
System 12.86
Elapsed 396.00

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.36
System 0.10
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.35
System 0.13
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.36
System 0.09
Elapsed 0.46

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.47
System 0.11
Elapsed 0.59

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3120 eV
Coulomb (Steric+OrbInt) Energy -8.1578 eV
XC Energy -48.8439 eV
Total Bonding Energy -55.0027 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006936251306

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24647685 -0.00000003 0.00000002 -18.16810144 -0.64731090 6.92162459

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06896

Timing

Factor
Cpu 3300.12
System 137.89
Elapsed 3451.20

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.33
System 0.16
Elapsed 0.50

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.42
System 0.09
Elapsed 0.51

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.38
System 0.11
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.52
System 0.10
Elapsed 0.62

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3146 eV
Coulomb (Steric+OrbInt) Energy -8.1521 eV
XC Energy -48.8421 eV
Total Bonding Energy -55.0129 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006933949772

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24365810 -0.00000003 0.00000002 -18.15648463 -0.97121107 6.91282654

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06968

Timing

Factor
Cpu 645.67
System 24.41
Elapsed 671.91

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.38
System 0.09
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.39
System 0.10
Elapsed 0.49

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.36
System 0.10
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.46
System 0.14
Elapsed 0.60

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3105 eV
Coulomb (Steric+OrbInt) Energy -8.1613 eV
XC Energy -48.8451 eV
Total Bonding Energy -54.9966 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006937547514

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24819262 -0.00000003 0.00000002 -18.17504175 0.32365041 6.92684912

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06854

Timing

Factor
Cpu 388.11
System 12.81
Elapsed 402.63

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.34
System 0.13
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.41
System 0.06
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.34
System 0.11
Elapsed 0.45

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.50
System 0.09
Elapsed 0.58

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3120 eV
Coulomb (Steric+OrbInt) Energy -8.1578 eV
XC Energy -48.8439 eV
Total Bonding Energy -55.0027 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006936251321

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24647685 -0.00000003 0.00000002 -18.16810144 0.64731083 6.92162459

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06896

Timing

Factor
Cpu 3299.38
System 134.45
Elapsed 3445.17

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.38
System 0.10
Elapsed 0.49

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.40
System 0.09
Elapsed 0.49

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.37
System 0.10
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.47
System 0.15
Elapsed 0.62

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3146 eV
Coulomb (Steric+OrbInt) Energy -8.1521 eV
XC Energy -48.8421 eV
Total Bonding Energy -55.0129 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006933949784

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.24365809 -0.00000003 0.00000002 -18.15648463 0.97121105 6.91282653

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06968

Timing

Factor
Cpu 643.85
System 24.15
Elapsed 670.72

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.37
System 0.09
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.33
System 0.14
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.35
System 0.10
Elapsed 0.45

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.51
System 0.07
Elapsed 0.58

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.2573 eV
Coulomb (Steric+OrbInt) Energy -8.1213 eV
XC Energy -48.8332 eV
Total Bonding Energy -55.0052 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012778
SCF: 0.00006960120046

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.29739163 -0.00000003 0.00000002 -18.39685023 -0.00000001 7.09945860

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06701

Timing

Factor
Cpu 377.64
System 13.25
Elapsed 391.87

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.37
System 0.10
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.40
System 0.07
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.37
System 0.09
Elapsed 0.45

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.52
System 0.06
Elapsed 0.58

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.2031 eV
Coulomb (Steric+OrbInt) Energy -8.0774 eV
XC Energy -48.8201 eV
Total Bonding Energy -55.0178 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012778
SCF: 0.00006983423814

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.34618015 -0.00000003 0.00000002 -18.61495393 -0.00000001 7.26877379

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06568

Timing

Factor
Cpu 421.20
System 15.50
Elapsed 438.12

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.42
System 0.09
Elapsed 0.51

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.39
System 0.10
Elapsed 0.49

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.33
System 0.14
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.50
System 0.14
Elapsed 0.64

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.1477 eV
Coulomb (Steric+OrbInt) Energy -8.0311 eV
XC Energy -48.8062 eV
Total Bonding Energy -55.0324 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012778
SCF: 0.00007007975676

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.39513999 -0.00000003 0.00000002 -18.83166227 -0.00000001 7.43652228

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06438

Timing

Factor
Cpu 602.88
System 24.77
Elapsed 630.49

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.39
System 0.10
Elapsed 0.49

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.40
System 0.12
Elapsed 0.52

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.37
System 0.14
Elapsed 0.50

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.49
System 0.15
Elapsed 0.65

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.3612 eV
Coulomb (Steric+OrbInt) Energy -8.2009 eV
XC Energy -48.8571 eV
Total Bonding Energy -54.9860 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004577
Orthogonalized Fragments: 0.00036279012777
SCF: 0.00006917199133

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.20025429 -0.00000003 0.00000002 -17.95637751 -0.00000001 6.75612322

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.06983

Timing

Factor
Cpu 405.70
System 15.73
Elapsed 422.81

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.38
System 0.10
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.37
System 0.13
Elapsed 0.49

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.36
System 0.11
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.49
System 0.09
Elapsed 0.59

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.4110 eV
Coulomb (Steric+OrbInt) Energy -8.2366 eV
XC Energy -48.8679 eV
Total Bonding Energy -54.9794 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004576
Orthogonalized Fragments: 0.00036279012778
SCF: 0.00006897485590

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.15188900 -0.00000003 0.00000002 -17.73402338 -0.00000001 6.58213438

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.07130

Timing

Factor
Cpu 463.53
System 16.66
Elapsed 480.94

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.41
System 0.06
Elapsed 0.48

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.34
System 0.13
Elapsed 0.49

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.31
System 0.15
Elapsed 0.47

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.46
System 0.12
Elapsed 0.60

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -48.2967 eV
Kinetic Energy 50.4595 eV
Coulomb (Steric+OrbInt) Energy -8.2698 eV
XC Energy -48.8780 eV
Total Bonding Energy -54.9748 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001924004576
Orthogonalized Fragments: 0.00036279012778
SCF: 0.00006878928425

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
11.10362933 -0.00000003 0.00000002 -17.51012206 -0.00000001 6.40649273

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.07283

Timing

Factor
Cpu 514.02
System 19.47
Elapsed 535.66

Input file



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