/Cr2Ni/230 Geometry_optimization

Title:	/Cr2Ni/230 Geometry_optimization
Browse item:	https://iochem-bd.urv.es:443/browse/handle/100/554
Program:	ADF 2013
Author:	Spivak, Mariano
Formula:	C 40 H 32 Cl 2 Cr 2 N 12 Ni 1
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 LYP )
	Exchange only == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

89
/Cr2Ni/230 Geometry_optimization
Cr	-0.150463	-0.025002	-2.337881
Cr	-0.009087	-0.013711	-0.042258
Ni	0.137156	-0.002020	2.427580
Cl	0.277394	0.007636	4.830843
Cl	-0.302752	-0.037183	-4.813076
N	1.006312	-1.947768	2.146752
N	1.468297	-1.432560	-0.078637
N	1.836006	-0.842863	-2.297854
N	2.063360	0.878020	2.070280
N	1.412360	1.460670	-0.090585
N	0.683676	1.952237	-2.243823
N	-0.754501	1.941034	2.237516
N	-1.479917	1.404558	0.088505
N	-2.115123	0.797551	-2.064634
N	-1.815911	-0.883346	2.306646
N	-1.415230	-1.497305	0.094717
N	-0.950118	-2.006220	-2.126754
C	0.962701	-2.820794	3.176867
C	1.443968	-4.120802	3.094033
C	1.966352	-4.554088	1.868661
C	2.005348	-3.677551	0.796992
C	1.535588	-2.350677	0.949273
C	2.323134	-1.430277	-1.149950
C	3.664049	-1.887732	-1.113281
C	4.471361	-1.767986	-2.229427
C	3.956415	-1.183317	-3.396864
C	2.648908	-0.726666	-3.377739
C	3.001706	0.769562	3.036609
C	4.300268	1.240093	2.893549
C	4.659755	1.823458	1.671838
C	3.715049	1.930124	0.664288
C	2.395207	1.465441	0.878139
C	1.350218	2.371832	-1.112218
C	1.824358	3.705118	-1.033972
C	1.640779	4.572911	-2.094583
C	0.974692	4.126853	-3.246639
C	0.506147	2.823705	-3.268248
C	-0.577654	2.827266	3.241914
C	-1.045745	4.133345	3.195940
C	-1.702219	4.558293	2.033849
C	-1.881062	3.667363	0.988472
C	-1.415208	2.336222	1.104778
C	-2.456557	1.399750	-0.872589
C	-3.779478	1.870151	-0.679988
C	-4.716176	1.746291	-1.689342
C	-4.350255	1.144583	-2.903548
C	-3.053492	0.677110	-3.037231
C	-2.636495	-0.762974	3.373279
C	-3.938409	-1.244973	3.390545
C	-4.431505	-1.854671	2.229756
C	-3.609904	-1.972892	1.121072
C	-2.278775	-1.493916	1.171035
C	-1.470194	-2.418820	-0.918315
C	-1.919263	-3.754682	-0.769646
C	-1.859794	-4.632207	-1.836737
C	-1.344164	-4.193142	-3.065943
C	-0.892309	-2.886845	-3.157060
H	0.535511	-2.423613	4.095152
H	1.395676	-4.775640	3.961098
H	2.319249	-5.577813	1.745036
H	2.356986	-4.009722	-0.175925
H	4.058967	-2.289108	-0.184529
H	5.506600	-2.105166	-2.187998
H	4.558243	-1.069580	-4.295355
H	2.193829	-0.258285	-4.246291
H	2.659299	0.298946	3.955736
H	5.010392	1.136063	3.710904
H	5.677737	2.171801	1.499366
H	3.988187	2.329944	-0.308236
H	2.290433	4.046131	-0.114155
H	1.991201	5.601807	-2.020233
H	0.808880	4.777570	-4.101860
H	-0.023356	2.420384	-4.127321
H	-0.051267	2.435251	4.109621
H	-0.884063	4.799361	4.040516
H	-2.050196	5.585885	1.935565
H	-2.337988	3.991426	0.057730
H	-4.056128	2.285138	0.284925
H	-5.736119	2.093525	-1.527460
H	-5.056786	1.027198	-3.721349
H	-2.709891	0.196833	-3.949369
H	-2.194095	-0.273070	4.238063
H	-4.550230	-1.129280	4.282516
H	-5.458959	-2.214064	2.183518
H	-3.990078	-2.393945	0.194397
H	-2.265787	-4.089106	0.203791
H	-2.191505	-5.662687	-1.710738
H	-1.279209	-4.851562	-3.928922
H	-0.475197	-2.488723	-4.078065

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	0.13
System	0.14
Elapsed	0.29

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	0.18
System	0.14
Elapsed	0.33

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	0.18
System	0.14
Elapsed	0.32

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	0.14
System	0.13
Elapsed	0.28

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	0.14
System	0.14
Elapsed	0.30

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	0.15
System	0.14
Elapsed	0.31

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	0.19
System	0.14
Elapsed	0.34

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-532.0704	eV
Kinetic Energy	509.0051	eV
Coulomb (Steric+OrbInt) Energy	-21.0663	eV
XC Energy	-526.2200	eV
Total Bonding Energy	-570.3517	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00006998110663
Orthogonalized Fragments:	0.00480247977519
SCF:	0.00102196773527

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
31.01984645	-0.02240931	-5.55085453	31.45334963	-0.39804073	-62.47319607

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	4.56865

Timing

Factor
Cpu	32818.72
System	541.76
Elapsed	33486.91

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

S**2

Timing

Input file