df - ************************************************ * * *...

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Unformatted text preview: ************************************************ * * * ArgusLab (tm) * * * * Version 4.0 * * * * Copyright (c) 1996-2003 * * * * Planaria Software LLC * * ALL RIGHTS RESERVED * * * * info@planaria-software.com * * http://www.planaria-software.com * * * ************************************************ * *********************************************************************** WARNING -- ArgusLab may not be used in any manner that competes with the business of Planaria Software LLC or will provide assistance to any competitor of Planaria Software LLC. The licensee of this program is prohibited from giving any competitor of Planaria Software LLC. access to this program. By using this program, the user acknowledges that Planaria Software LLC. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to Planaria Software LLC that it is not a competitor of Planaria Software LLC. and that it will not use this program in any manner prohibited above. *********************************************************************** * ********* Validated Experiment & Chemical System Settings ********** * Calculation started: Tue Jan 27 14:46:47 2009 Title: C:\Users\Ryan Garcia\Documents\df C System Type Quantum Mechanical Hamiltonian AM1 (NDDO) SCF Type RHF Run Type SCF Atoms 9 Electrons 36 Water Model SPCE Coordinates angstroms Basis set Minimal Valence Basis as STO 6G Max. SCF cycles 200 SCF convergence 1.5936e-009 au. for energy AM1 param file D:\Program Files\ArgusLab\params\am1.prm SCF saved every 1000 cycles Two-electron integrals buffer size 1000 storage random list in core Property integrals one center Dipole integrals length operator Input Atomic Information ************************ 1 C -6.801048 -4.133293 -5.837103 2 C -7.152527 -3.954057 -5.483526 3 C -6.950052 -4.286609 -5.525036 4 C -7.730182 -2.761983 -5.537182 5 C -8.300925 -2.552900 -4.905062 6 C -8.409585 -2.138194 -5.049865 7 C -8.603811 -2.319280 -4.656357 8 C -8.913573 -1.164696 -5.049610 9 C -8.826703 -0.607263 -5.510173 Plotting electron density for the following states to grid files: 0 Plotting electrostatic potential for the following states to grid files: 0 Cite ArgusLab as: ***************** ArgusLab 4.0 Mark A. Thompson Planaria Software LLC, Seattle, WA. http://www.arguslab.com Journal Citations for this Calculation ************************************** Thompson, M. A., Zerner M. C....
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