/Bodsep_benzene constr_opt_benzene2_inp

Title:	/Bodsep_benzene constr_opt_benzene2_inp
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1484
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C6H6
Calculation type:	Geometry optimization Quild (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	D(3H)

ATOM INFO

Atomic coordinates [Å]

12
/Bodsep_benzene constr_opt_benzene2_inp
C	0.271140	-1.730360	0.000000
C	1.362970	-1.100000	0.000000
C	1.362970	1.100000	0.000000
C	0.271140	1.730360	0.000000
C	-1.634110	0.630360	0.000000
C	-1.634110	-0.630360	0.000000
H	2.431810	-1.246680	0.000000
H	2.431810	1.246680	0.000000
H	-0.136250	2.729350	0.000000
H	-2.295560	1.482670	0.000000
H	-2.295560	-1.482670	0.000000
H	-0.136250	-2.729350	0.000000

MOLECULAR INFO

Charge:	0
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.76000	Å
Dielectric Constant (EPSL)	37.50000
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

Timing

Factor
Cpu	43.02
System	0.38
Elapsed	43.67

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