/Al6Cr6_models/Cr3_2_1 Cr3_2

Title:	/Al6Cr6_models/Cr3_2_1 Cr3_2_1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1698
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/Cr3_2_1 Cr3_2_1
Zn	-0.269437	0.029751	-0.936852
Zn	-0.248284	0.019230	4.972781
Cr	-1.997445	-0.034397	2.110011
Cr	-1.994970	2.837541	-0.131798
Al	-2.777915	1.506345	-2.637801
O	-1.192721	1.661339	-1.474534
O	-1.792838	2.771558	-3.628691
O	-2.184930	-0.008639	-3.589251
O	-3.573442	0.074430	-1.695757
O	-3.527927	2.741778	-1.370756
O	-4.361581	1.843797	-3.778631
O	-0.256686	0.054221	1.175641
O	-2.838224	1.283724	0.918045
O	-3.017655	4.168345	1.091553
O	-3.612935	-0.108729	3.449333
O	-1.085543	1.319237	3.306318
O	0.849323	-1.464464	5.871089
Cr	0.661218	-1.428072	2.104295
Al	-1.833808	-2.837664	-0.110400
Al	-0.282052	-2.935003	-2.546179
O	-1.177167	-1.612345	-1.418284
O	-1.869906	-2.722891	-3.560587
O	0.707121	-1.749562	-3.649848
O	1.396048	-2.955666	-1.651057
O	-0.999994	-4.123636	-1.217925
O	0.196869	-4.498381	-3.659293
O	-0.173734	-2.780521	0.936874
O	-2.535662	-4.273558	1.044555
O	1.490530	-2.834842	3.419934
O	-0.963321	-1.300846	3.306310
O	0.583796	1.640373	5.921143
Cr	0.538021	1.597743	2.122450
Cr	3.048391	0.163156	-0.101888
Al	2.328586	1.555316	-2.618799
O	1.631633	0.081735	-1.457240
O	2.932396	0.102905	-3.641624
O	0.756667	1.798824	-3.608691
O	1.432800	2.928973	-1.678232
O	3.734506	1.558342	-1.315978
O	3.436650	2.786308	-3.702697
O	2.098536	1.659390	0.930012
O	4.685399	0.370524	1.159222
O	1.281769	3.026387	3.452802
O	1.255730	0.099561	3.306235
O	-2.075641	0.020561	5.907368
Al	-0.256231	2.993855	-2.545224
O	-0.993454	4.153357	-1.207673
O	0.231019	4.614448	-3.574356
O	-0.469634	2.980015	1.181446
Cr	2.321895	-1.434630	-2.538882
O	3.766894	-1.341053	-1.148657
O	3.469783	-2.726435	-3.680673
O	2.360130	-1.257785	1.153586
Al	-2.795446	-1.455839	-2.503313
O	-3.421704	-2.635512	-1.139551
O	-4.446225	-1.820329	-3.545543
O	-2.641707	-1.594649	1.118787
H	0.090415	-3.698019	1.148652
H	-3.544006	-1.465878	0.758728
H	-3.723274	1.578562	1.215903
H	0.092222	3.699210	0.823247
H	2.778824	2.306788	1.207127
H	2.743355	-2.102179	0.835756
H	-1.527261	-4.865992	-1.563619
H	-4.013128	-3.377648	-1.354401
H	-2.335410	-3.517648	-3.876149
H	0.253445	-0.966448	-4.015911
H	-2.010537	-0.053253	-4.544052
H	3.846213	0.083576	-3.981638
H	0.568835	1.550049	-4.528375
H	-2.242016	3.534596	-4.032406
H	4.679140	-1.235611	-1.487714
H	1.265141	-2.925765	-0.680078
H	-3.579233	0.216873	-0.726627
H	-3.779754	3.604176	-1.755370
H	-1.463420	4.965991	-1.475591
H	1.521258	2.838893	-0.706995
H	4.632768	1.406691	-1.667997
H	2.218520	0.112826	3.490984
H	-1.581472	2.143276	3.496415
H	-1.427326	-2.146079	3.482073
H	-4.255055	0.633491	3.462145
H	-4.173673	-0.910608	3.362576
H	-2.599480	-5.191432	0.714060
H	-3.369913	-4.095767	1.523099
H	-2.231522	-0.658367	6.594995
H	-2.796546	-0.109245	5.244866
H	0.424423	-1.975883	6.588762
H	1.144603	-2.134631	5.208306
H	-0.014777	2.080834	6.558184
H	0.838599	2.341231	5.274236
H	5.078431	-0.466719	1.482592
H	5.440049	0.888927	0.810974
H	3.139843	-2.863904	-4.592550
H	3.584802	-3.622635	-3.302781
H	-4.358720	1.487400	-4.689368
H	-5.224410	1.594060	-3.390807
H	-4.420672	-1.676473	-4.512789
H	-5.251018	-1.365443	-3.224311
H	0.938196	5.165676	-3.181916
H	0.469090	4.498156	-4.516005
H	3.634119	3.656543	-3.301671
H	3.159666	2.965468	-4.623720
H	-3.806217	4.599770	0.703180
H	-2.481875	4.896900	1.467698
H	2.455954	-2.988835	3.321372
H	1.102071	-3.735125	3.460025
H	2.249165	3.180879	3.509906
H	0.895389	3.923632	3.349830
H	0.900616	-5.084498	-3.315750
H	0.428157	-4.305974	-4.590281

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	0.14
System	0.10
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	0.24
System	0.11
Elapsed	0.43

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	0.10
Elapsed	0.40

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	0.25
System	0.11
Elapsed	0.43

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	0.11
Elapsed	0.37

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-427.6126	eV
Kinetic Energy	487.2605	eV
Coulomb (Steric+OrbInt) Energy	-62.8103	eV
XC Energy	-504.4791	eV
Solvation	-73.0017	eV
Total Bonding Energy	-580.6431	eV

Fit Test

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


Sum-of-Fragments:	0.00036542784413
Orthogonalized Fragments:	0.00258021104352
SCF:	0.00124621482193

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
-49.96144401	10.95597298	-12.71209179	-41.24584709	-24.67429737	91.20729110

S**2

	exact	expectation value
Total S2 (S squared)	90.00000	90.12525

Timing

Factor
Cpu	77652.92
System	655.84
Elapsed	78566.04

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