GENERAL INFO
| Title: | /OPBE tz2p_Fe_IInc2co_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/474 |
| 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 |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
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 | 0.38 |
| System | 0.10 |
| Elapsed | 0.48 |
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 | 0.40 |
| System | 0.08 |
| Elapsed | 0.49 |
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 | 0.36 |
| System | 0.10 |
| Elapsed | 0.46 |
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 | 0.47 |
| System | 0.11 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.0904 | eV |
| Coulomb (Steric+OrbInt) Energy | -3.6599 | eV |
| XC Energy | -48.6424 | eV |
| Total Bonding Energy | -53.2789 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520641 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008909023699 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 11.80429902 |
| quad-xy | -0.00000001 |
| quad-xz | 0.00000004 |
| quad-yy | -19.50910074 |
| quad-yz | 0.00000005 |
| quad-zz | 7.70480172 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 839.89 |
| System | 32.37 |
| Elapsed | 873.56 |
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 | 0.38 |
| System | 0.09 |
| Elapsed | 0.48 |
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 | 0.38 |
| System | 0.11 |
| Elapsed | 0.48 |
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 | 0.32 |
| System | 0.14 |
| Elapsed | 0.46 |
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 | 0.48 |
| System | 0.10 |
| Elapsed | 0.60 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7649 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2137 | eV |
| XC Energy | -46.9482 | eV |
| Total Bonding Energy | -53.4653 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008966571564 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.52360425 |
| quad-xy | 0.00000000 |
| quad-xz | 0.04294597 |
| quad-yy | -14.44199605 |
| quad-yz | 0.00000001 |
| quad-zz | 5.91839180 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 684.74 |
| System | 23.77 |
| Elapsed | 710.66 |
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 | 0.38 |
| System | 0.09 |
| Elapsed | 0.47 |
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 | 0.38 |
| System | 0.11 |
| Elapsed | 0.49 |
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 | 0.37 |
| System | 0.09 |
| Elapsed | 0.46 |
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 | 0.50 |
| System | 0.09 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7602 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2087 | eV |
| XC Energy | -46.9468 | eV |
| Total Bonding Energy | -53.4672 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008968125761 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.52195035 |
| quad-xy | 0.00000000 |
| quad-xz | 0.08588706 |
| quad-yy | -14.44030821 |
| quad-yz | 0.00000001 |
| quad-zz | 5.91835787 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 688.88 |
| System | 23.49 |
| Elapsed | 713.37 |
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 | 0.36 |
| System | 0.12 |
| Elapsed | 0.48 |
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 | 0.37 |
| System | 0.12 |
| Elapsed | 0.49 |
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 | 0.35 |
| System | 0.11 |
| Elapsed | 0.46 |
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 | 0.47 |
| System | 0.12 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7526 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2004 | eV |
| XC Energy | -46.9444 | eV |
| Total Bonding Energy | -53.4702 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008970699348 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.51917263 |
| quad-xy | 0.00000000 |
| quad-xz | 0.12884506 |
| quad-yy | -14.43744452 |
| quad-yz | 0.00000001 |
| quad-zz | 5.91827189 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 761.45 |
| System | 27.13 |
| Elapsed | 790.00 |
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 | 0.36 |
| System | 0.10 |
| Elapsed | 0.47 |
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 | 0.37 |
| System | 0.11 |
| Elapsed | 0.48 |
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 | 0.36 |
| System | 0.09 |
| Elapsed | 0.46 |
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 | 0.47 |
| System | 0.12 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7649 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2137 | eV |
| XC Energy | -46.9482 | eV |
| Total Bonding Energy | -53.4653 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008966571563 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.52360425 |
| quad-xy | 0.00000000 |
| quad-xz | -0.04294591 |
| quad-yy | -14.44199605 |
| quad-yz | 0.00000001 |
| quad-zz | 5.91839180 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 686.79 |
| System | 23.05 |
| Elapsed | 711.43 |
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 | 0.35 |
| System | 0.11 |
| Elapsed | 0.48 |
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 | 0.35 |
| System | 0.13 |
| Elapsed | 0.48 |
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 | 0.35 |
| System | 0.11 |
| Elapsed | 0.46 |
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 | 0.50 |
| System | 0.09 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7602 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2087 | eV |
| XC Energy | -46.9468 | eV |
| Total Bonding Energy | -53.4672 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008968125760 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.52195033 |
| quad-xy | 0.00000000 |
| quad-xz | -0.08588701 |
| quad-yy | -14.44030819 |
| quad-yz | 0.00000001 |
| quad-zz | 5.91835786 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 687.36 |
| System | 24.18 |
| Elapsed | 712.78 |
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 | 0.38 |
| System | 0.09 |
| Elapsed | 0.47 |
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 | 0.40 |
| System | 0.09 |
| Elapsed | 0.49 |
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 | 0.34 |
| System | 0.12 |
| Elapsed | 0.46 |
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 | 0.50 |
| System | 0.09 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7526 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2004 | eV |
| XC Energy | -46.9444 | eV |
| Total Bonding Energy | -53.4702 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008970699349 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.51917263 |
| quad-xy | 0.00000000 |
| quad-xz | -0.12884501 |
| quad-yy | -14.43744452 |
| quad-yz | 0.00000001 |
| quad-zz | 5.91827189 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 758.34 |
| System | 26.39 |
| Elapsed | 787.44 |
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 | 0.40 |
| System | 0.07 |
| Elapsed | 0.47 |
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 | 0.39 |
| System | 0.08 |
| Elapsed | 0.48 |
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 | 0.36 |
| System | 0.10 |
| Elapsed | 0.46 |
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 | 0.49 |
| System | 0.10 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7655 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2133 | eV |
| XC Energy | -46.9479 | eV |
| Total Bonding Energy | -53.4667 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008967725600 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.52528306 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000003 |
| quad-yy | -14.44430202 |
| quad-yz | 0.31024632 |
| quad-zz | 5.91901896 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 832.53 |
| System | 31.58 |
| Elapsed | 864.73 |
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 | 0.35 |
| System | 0.13 |
| Elapsed | 0.48 |
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 | 0.38 |
| System | 0.10 |
| Elapsed | 0.48 |
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 | 0.35 |
| System | 0.10 |
| Elapsed | 0.46 |
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 | 0.50 |
| System | 0.08 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7634 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2075 | eV |
| XC Energy | -46.9458 | eV |
| Total Bonding Energy | -53.4725 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008972562284 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.52835413 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000002 |
| quad-yy | -14.44860737 |
| quad-yz | 0.62015627 |
| quad-zz | 5.92025324 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 949.08 |
| System | 37.52 |
| Elapsed | 987.73 |
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 | 0.37 |
| System | 0.09 |
| Elapsed | 0.47 |
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 | 0.36 |
| System | 0.12 |
| Elapsed | 0.48 |
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 | 0.34 |
| System | 0.12 |
| Elapsed | 0.46 |
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 | 0.50 |
| System | 0.09 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7605 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.1980 | eV |
| XC Energy | -46.9425 | eV |
| Total Bonding Energy | -53.4823 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008980347137 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.53285568 |
| quad-xy | -0.00000001 |
| quad-xz | 0.00000003 |
| quad-yy | -14.45466829 |
| quad-yz | 0.93013546 |
| quad-zz | 5.92181261 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 1605.46 |
| System | 64.17 |
| Elapsed | 1674.53 |
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 | 0.38 |
| System | 0.08 |
| Elapsed | 0.48 |
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 | 0.36 |
| System | 0.09 |
| Elapsed | 0.48 |
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 | 0.36 |
| System | 0.09 |
| Elapsed | 0.46 |
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 | 0.49 |
| System | 0.10 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7655 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2133 | eV |
| XC Energy | -46.9479 | eV |
| Total Bonding Energy | -53.4667 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008967725579 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.52528306 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000003 |
| quad-yy | -14.44430201 |
| quad-yz | -0.31024630 |
| quad-zz | 5.91901895 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 828.39 |
| System | 31.70 |
| Elapsed | 861.43 |
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 | 0.38 |
| System | 0.09 |
| Elapsed | 0.48 |
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 | 0.37 |
| System | 0.11 |
| Elapsed | 0.49 |
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 | 0.37 |
| System | 0.09 |
| Elapsed | 0.48 |
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 | 0.48 |
| System | 0.11 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7634 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2075 | eV |
| XC Energy | -46.9458 | eV |
| Total Bonding Energy | -53.4725 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008972562270 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.52835417 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000002 |
| quad-yy | -14.44860742 |
| quad-yz | -0.62015634 |
| quad-zz | 5.92025325 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 891.17 |
| System | 34.06 |
| Elapsed | 927.69 |
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 | 0.38 |
| System | 0.09 |
| Elapsed | 0.47 |
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 | 0.39 |
| System | 0.10 |
| Elapsed | 0.48 |
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 | 0.37 |
| System | 0.10 |
| Elapsed | 0.47 |
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 | 0.48 |
| System | 0.12 |
| Elapsed | 0.59 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7605 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.1980 | eV |
| XC Energy | -46.9425 | eV |
| Total Bonding Energy | -53.4823 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008980347529 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.53285974 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000003 |
| quad-yy | -14.45467907 |
| quad-yz | -0.93013528 |
| quad-zz | 5.92181934 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 1569.05 |
| System | 62.40 |
| Elapsed | 1633.78 |
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 | 0.36 |
| System | 0.11 |
| Elapsed | 0.47 |
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 | 0.38 |
| System | 0.09 |
| Elapsed | 0.47 |
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 | 0.35 |
| System | 0.09 |
| Elapsed | 0.45 |
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 | 0.49 |
| System | 0.09 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7934 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2316 | eV |
| XC Energy | -46.9583 | eV |
| Total Bonding Energy | -53.4647 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008955353858 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.48225622 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000002 |
| quad-yy | -14.26411471 |
| quad-yz | 0.00000002 |
| quad-zz | 5.78185849 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 669.98 |
| System | 24.16 |
| Elapsed | 693.69 |
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 | 0.39 |
| System | 0.07 |
| Elapsed | 0.47 |
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 | 0.40 |
| System | 0.07 |
| Elapsed | 0.48 |
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 | 0.37 |
| System | 0.09 |
| Elapsed | 0.45 |
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 | 0.49 |
| System | 0.10 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.8188 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2451 | eV |
| XC Energy | -46.9671 | eV |
| Total Bonding Energy | -53.4666 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008946118351 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.44059900 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000003 |
| quad-yy | -14.08476125 |
| quad-yz | 0.00000001 |
| quad-zz | 5.64416226 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 1019.89 |
| System | 39.24 |
| Elapsed | 1060.90 |
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 | 0.24 |
| System | 0.02 |
| Elapsed | 0.47 |
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 | 0.35 |
| System | 0.09 |
| Elapsed | 0.48 |
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 | 0.35 |
| System | 0.10 |
| Elapsed | 0.45 |
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 | 0.45 |
| System | 0.11 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.8424 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.2557 | eV |
| XC Energy | -46.9750 | eV |
| Total Bonding Energy | -53.4705 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008938306413 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.39930536 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000003 |
| quad-yy | -13.90465201 |
| quad-yz | 0.00000007 |
| quad-zz | 5.50534664 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 1567.48 |
| System | 60.13 |
| Elapsed | 1630.65 |
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 | 0.34 |
| System | 0.14 |
| Elapsed | 0.47 |
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 | 0.38 |
| System | 0.10 |
| Elapsed | 0.48 |
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 | 0.36 |
| System | 0.09 |
| Elapsed | 0.45 |
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 | 0.45 |
| System | 0.14 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7377 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.1964 | eV |
| XC Energy | -46.9382 | eV |
| Total Bonding Energy | -53.4667 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746562 |
| SCF: | 0.00008978229052 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.56634613 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000002 |
| quad-yy | -14.62016999 |
| quad-yz | 0.00000001 |
| quad-zz | 6.05382386 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 581.46 |
| System | 21.30 |
| Elapsed | 603.92 |
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 | 0.35 |
| System | 0.11 |
| Elapsed | 0.47 |
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 | 0.36 |
| System | 0.11 |
| Elapsed | 0.48 |
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 | 0.34 |
| System | 0.11 |
| Elapsed | 0.45 |
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 | 0.49 |
| System | 0.08 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.7071 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.1746 | eV |
| XC Energy | -46.9267 | eV |
| Total Bonding Energy | -53.4706 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00008991981991 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.60901254 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000001 |
| quad-yy | -14.79721294 |
| quad-yz | -0.00000130 |
| quad-zz | 6.18820040 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 731.41 |
| System | 27.63 |
| Elapsed | 759.79 |
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 | 0.36 |
| System | 0.11 |
| Elapsed | 0.47 |
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 | 0.40 |
| System | 0.07 |
| Elapsed | 0.47 |
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 | 0.37 |
| System | 0.09 |
| Elapsed | 0.45 |
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 | 0.48 |
| System | 0.10 |
| Elapsed | 0.58 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -49.0671 | eV |
| Kinetic Energy | 48.6751 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.1501 | eV |
| XC Energy | -46.9144 | eV |
| Total Bonding Energy | -53.4764 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001928520640 |
| Orthogonalized Fragments: | 0.00036492746563 |
| SCF: | 0.00009007142422 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 8.65181280 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000014 |
| quad-yy | -14.97312984 |
| quad-yz | 0.00000001 |
| quad-zz | 6.32131704 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 891.11 |
| System | 34.22 |
| Elapsed | 927.37 |
Input file
Report data
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