55 lines
2.6 KiB
Plaintext
55 lines
2.6 KiB
Plaintext
Reading the GBW file orca_nmr.gbw ... ... done.
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Reading the input file orca.nmrspec ... ... done.
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---------------------------------------------------------------------------
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NMR Spectrum simulated based on computed shieldings and coupling constants
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---------------------------------------------------------------------------
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NMR Shielding File: orca_nmr.property.txt
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NMR Couplings File: orca_sscc.property.txt
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Simulated spectrometer frequency : 80.00 MHz
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Corresponding spectrometer fieldstrength : 1.88 Tesla
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Lines coalesce below 1.0000 Hz difference
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Printlevel : 0 NAtoms 17
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Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 6, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done.
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-----------------------------------------------------
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NMR Peaks for atom type 1, ref value 31.1105 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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2 0.00 144.00
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-----------------------------------------------------
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NMR Peaks for atom type 6, ref value 179.7320 ppm :
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Atom shift[ppm] rel.intensity
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1 0.00 16.00
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NMR Peaks for atom type 14, ref value 339.8248 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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0 0.00 1.00
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-----------------------------------------------------
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Total time ... 0.009 sec (= 0.000 min)
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Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min)
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------------------------------------------------------------------------------
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