/Al6Cr6_models/Cr3_2_1 Cr3_2

Title:	/Al6Cr6_models/Cr3_2_1 Cr3_2_1c
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1703
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] (calculation did not converge)

111
/Al6Cr6_models/Cr3_2_1 Cr3_2_1c
Zn	-0.250719	0.045562	-0.951233
Zn	-0.242074	0.019382	4.963838
Cr	-1.999567	-0.043128	2.102874
Cr	-2.032042	2.849915	-0.111928
Al	-2.848382	1.517796	-2.631452
O	-1.228369	1.676715	-1.466507
O	-1.909300	2.785390	-3.648048
O	-2.251661	0.027563	-3.601653
O	-3.588392	0.065097	-1.686232
O	-3.571928	2.739586	-1.341531
O	-4.472967	1.828853	-3.724002
O	-0.259991	0.061733	1.168258
O	-2.850532	1.274965	0.918912
O	-3.051616	4.164024	1.128384
O	-3.609635	-0.132135	3.448471
O	-1.094380	1.316885	3.299831
O	0.871968	-1.451997	5.867009
Cr	0.663574	-1.420178	2.096496
Al	-1.807414	-2.825657	-0.135861
Al	-0.243366	-2.883376	-2.571646
O	-1.173374	-1.581932	-1.433480
O	-1.816769	-2.674769	-3.596112
O	0.788970	-1.686066	-3.601120
O	1.426518	-2.812265	-1.669595
O	-0.946680	-4.089449	-1.247495
O	0.248267	-4.483163	-3.644665
O	-0.165745	-2.763839	0.927959
O	-2.507490	-4.285750	0.994765
O	1.490787	-2.838808	3.400328
O	-0.960150	-1.302773	3.299048
O	0.565889	1.649535	5.920584
Cr	0.530452	1.602225	2.116979
Cr	3.036489	0.172611	-0.116228
Al	2.328687	1.552035	-2.615271
O	1.630206	0.104529	-1.480881
O	2.915346	0.052616	-3.602215
O	0.814384	1.857993	-3.699707
O	1.510253	2.984034	-1.672033
O	3.751849	1.559327	-1.326748
O	3.439857	2.733558	-3.742627
O	2.097888	1.671967	0.929518
O	4.671249	0.363804	1.151847
O	1.272862	3.029485	3.451277
O	1.250221	0.108481	3.303290
O	-2.069734	0.004167	5.901314
Cr	-0.276442	3.049010	-2.545898
O	-1.079302	4.232445	-1.142118
O	0.242151	4.721931	-3.657601
O	-0.484198	2.980287	1.172651
Al	2.327424	-1.393070	-2.542976
O	3.693079	-1.339778	-1.191477
O	3.491647	-2.626970	-3.568813
O	2.361233	-1.242888	1.153922
Al	-2.779213	-1.444353	-2.519589
O	-3.394768	-2.647127	-1.171541
O	-4.420423	-1.853284	-3.563391
O	-2.636526	-1.603956	1.105391
H	0.136325	-3.679738	1.090134
H	-3.542342	-1.483732	0.751802
H	-3.753494	1.532634	1.196713
H	0.074056	3.710809	0.833008
H	2.791118	2.288494	1.243195
H	2.734771	-2.082290	0.812671
H	-1.462489	-4.836088	-1.601584
H	-3.957048	-3.407162	-1.401395
H	-2.261790	-3.474179	-3.929095
H	0.624309	-1.397344	-4.512876
H	-1.957453	-0.021215	-4.525603
H	3.777360	0.049847	-4.053507
H	0.373080	1.137636	-4.184701
H	-2.361365	3.573832	-4.001500
H	4.629196	-1.314529	-1.468021
H	1.336553	-2.852432	-0.698734
H	-3.571128	0.192521	-0.715386
H	-3.872652	3.595280	-1.704228
H	-1.619070	4.978368	-1.474889
H	1.573200	2.842318	-0.701222
H	4.627353	1.336552	-1.699841
H	2.212020	0.127314	3.492203
H	-1.594028	2.138237	3.492156
H	-1.419752	-2.151276	3.469895
H	-4.257388	0.605125	3.468301
H	-4.164541	-0.938188	3.363453
H	-2.569861	-5.194080	0.639053
H	-3.348218	-4.117711	1.465148
H	-2.220246	-0.671394	6.593198
H	-2.789958	-0.133144	5.239326
H	0.461564	-1.957517	6.597390
H	1.168009	-2.127401	5.210909
H	-0.039019	2.079664	6.558664
H	0.813821	2.356061	5.277430
H	5.020139	-0.467838	1.533869
H	5.453380	0.834046	0.796604
H	3.253412	-2.782114	-4.505034
H	3.604784	-3.513979	-3.169982
H	-4.484936	1.464864	-4.632004
H	-5.318129	1.558911	-3.311292
H	-4.405958	-1.652502	-4.520508
H	-5.247810	-1.462572	-3.216695
H	0.963319	5.259271	-3.269415
H	0.525628	4.522619	-4.573799
H	3.711861	3.586941	-3.349925
H	3.090889	2.940307	-4.632983
H	-3.904827	4.513023	0.797749
H	-2.552785	4.947946	1.438391
H	2.449469	-3.015836	3.278234
H	1.080676	-3.729531	3.438889
H	2.241510	3.168507	3.525581
H	0.902628	3.932900	3.343607
H	0.877071	-5.089011	-3.203373
H	0.618426	-4.315141	-4.534455

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	0.16
System	0.16
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	0.27
System	0.16
Elapsed	0.60

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	0.49

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	0.27
System	0.15
Elapsed	0.59

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	0.20
System	0.17
Elapsed	0.48

Input file

JOB | SCF Converged

Timing

Factor
Cpu	249413.35
System	21219.00
Elapsed	278301.90

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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

Timing

Input file