/Al6Cr6_models/Cr2_2_2 Cr2_2

Title:	/Al6Cr6_models/Cr2_2_2 Cr2_2_2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1720
Program:	ADF 2013
Author:	Bandeira, Nuno
Formula:	H 54 Al 6 Cr 6 O 43 Zn 2
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

111
/Al6Cr6_models/Cr2_2_2 Cr2_2_2
Zn	-0.255444	0.040027	-0.924414
Zn	-0.250745	0.016243	4.927408
Cr	-1.996174	-0.007614	2.090730
Cr	-1.999123	2.903360	-0.089051
Cr	-2.840313	1.565276	-2.628203
O	-1.210327	1.712046	-1.453278
O	-1.846327	2.914632	-3.688474
O	-2.147715	-0.018424	-3.590106
O	-3.619280	0.033782	-1.654364
O	-3.566064	2.858672	-1.285003
O	-4.519517	1.859069	-3.785846
O	-0.261264	0.068123	1.158946
O	-2.838007	1.317302	0.903360
O	-2.980630	4.192439	1.200576
O	-3.615247	-0.092593	3.421001
O	-1.078629	1.339344	3.290098
O	0.813648	-1.470617	5.866478
Al	0.625237	-1.394290	2.057464
Al	-1.820475	-2.807169	-0.090444
Al	-0.260167	-2.909290	-2.540721
O	-1.182713	-1.584275	-1.417647
O	-1.841501	-2.721324	-3.559499
O	0.765142	-1.728155	-3.594406
O	1.433590	-2.859166	-1.699585
O	-0.931276	-4.076894	-1.170288
O	0.203691	-4.531572	-3.602418
O	-0.211403	-2.698498	1.015563
O	-2.499966	-4.251609	1.077074
O	1.406716	-2.750877	3.329664
O	-0.923955	-1.286287	3.247301
O	0.609974	1.616557	5.890261
Cr	0.548317	1.592748	2.103245
Cr	3.013158	0.135413	-0.120624
Al	2.321971	1.517127	-2.616985
O	1.614991	0.078310	-1.492226
O	2.893678	0.020001	-3.609170
O	0.790051	1.833107	-3.681171
O	1.544221	2.960383	-1.660090
O	3.760911	1.493093	-1.340337
O	3.426410	2.686532	-3.758003
O	2.112054	1.661517	0.909539
O	4.643263	0.288750	1.157286
O	1.325082	2.993167	3.445743
O	1.231781	0.048722	3.248218
O	-2.077807	0.037616	5.869992
Cr	-0.236446	3.082026	-2.536915
O	-1.026625	4.267360	-1.124978
O	0.369370	4.733884	-3.625234
O	-0.440127	3.002298	1.178019
Al	2.313795	-1.425300	-2.557444
O	3.661371	-1.386844	-1.186028
O	3.486198	-2.641374	-3.596299
O	2.231713	-1.260468	1.134682
Al	-2.778851	-1.457618	-2.497102
O	-3.397522	-2.659050	-1.143657
O	-4.421544	-1.827078	-3.535512
O	-2.661345	-1.559238	1.103685
H	0.164504	-3.597315	1.060235
H	-3.574476	-1.453973	0.765227
H	-3.726574	1.600156	1.202094
H	0.131691	3.715229	0.822820
H	2.822473	2.250142	1.239110
H	2.666232	-2.093785	0.868398
H	-1.412756	-4.862854	-1.485016
H	-3.950104	-3.426932	-1.371821
H	-2.298787	-3.530253	-3.851586
H	0.539515	-1.367394	-4.466354
H	-2.117757	-0.068802	-4.562672
H	3.732711	0.012375	-4.100975
H	0.290571	1.097373	-4.083218
H	-2.322863	3.744228	-3.893959
H	4.602288	-1.374335	-1.446293
H	1.457695	-2.980932	-0.736457
H	-3.529176	0.196317	-0.688891
H	-3.806412	3.721025	-1.681700
H	-1.527543	5.049903	-1.432649
H	1.613334	2.809573	-0.690019
H	4.620875	1.228014	-1.722841
H	2.191233	0.065956	3.441520
H	-1.565437	2.167129	3.486982
H	-1.403283	-2.122637	3.417660
H	-4.231238	0.668900	3.478747
H	-4.201618	-0.871767	3.303277
H	-2.448351	-5.179710	0.773345
H	-3.399110	-4.138491	1.446120
H	-2.229108	-0.614084	6.584065
H	-2.804914	-0.112869	5.219013
H	0.355983	-1.990268	6.558016
H	1.115180	-2.130049	5.199525
H	0.024745	2.062259	6.536016
H	0.872979	2.317683	5.246632
H	5.004458	-0.552742	1.504878
H	5.418704	0.775145	0.808517
H	3.228298	-2.789315	-4.528901
H	3.585738	-3.533703	-3.205343
H	-4.515325	1.520741	-4.704319
H	-5.357429	1.546616	-3.386882
H	-4.408799	-1.789412	-4.512064
H	-5.241381	-1.379458	-3.246941
H	1.151454	5.196933	-3.259865
H	0.580513	4.551344	-4.564225
H	3.745327	3.526262	-3.372087
H	3.083538	2.899793	-4.648868
H	-3.793414	4.627474	0.869145
H	-2.436531	4.910351	1.585408
H	2.367015	-2.930520	3.228642
H	0.990569	-3.638512	3.360272
H	2.295459	3.121702	3.511253
H	0.961376	3.899970	3.348264
H	0.952904	-5.045911	-3.238602
H	0.420700	-4.377044	-4.543990

MOLECULAR INFO

Charge:	8
Multiplicity:	19
Spin polarization:	18

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-10
Geometry-dependent empirical factor	0.00000

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	0.19
Elapsed	0.57

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	0.27
System	0.16
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	0.22
System	0.16
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	0.27
System	0.17
Elapsed	0.54

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	0.21
System	0.16
Elapsed	0.48

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-427.7670	eV
Kinetic Energy	487.5959	eV
Coulomb (Steric+OrbInt) Energy	-62.5443	eV
XC Energy	-504.6110	eV
Solvation	-73.1841	eV
Total Bonding Energy	-580.5105	eV

Fit Test

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


Sum-of-Fragments:	0.00036538874437
Orthogonalized Fragments:	0.00257184989516
SCF:	0.00122409966844

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
-43.79844279	2.45310938	-17.67306259	-43.13704613	-0.51319997	86.93548892

S**2

	exact	expectation value
Total S2 (S squared)	90.00000	90.12373

Timing

Factor
Cpu	164261.78
System	9951.08
Elapsed	178623.09

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

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