79 lines
3.2 KiB
Plaintext
79 lines
3.2 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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User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm
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User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm
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Lines coalesce below 1.0000 Hz difference
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Printlevel : 0 NAtoms 16
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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 16 ... ... done.
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Atom 7, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 8, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 12, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done.
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-----------------------------------------------------
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NMR Peaks for atom type 1, ref value 31.1100 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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6 5.82 4.00
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6 5.83 2.00
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6 5.80 6.00
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6 5.77 4.00
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6 5.76 2.00
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7 2.17 40.00
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7 2.18 8.00
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7 2.15 40.00
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7 2.13 80.00
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7 2.09 84.00
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7 2.11 16.00
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7 2.07 76.00
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7 2.05 40.00
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7 2.03 44.00
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7 2.01 12.00
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9 1.69 8.00
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9 1.67 44.00
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9 1.65 24.00
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9 1.63 72.00
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9 1.61 24.00
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9 1.59 44.00
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9 1.57 8.00
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11 1.74 4.00
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11 1.70 12.00
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11 1.55 12.00
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11 1.51 4.00
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14 2.20 4.00
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14 1.99 4.00
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-----------------------------------------------------
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NMR Peaks for atom type 6, ref value 179.7300 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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0 135.79 4.00
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1 31.39 4.00
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2 28.19 4.00
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-----------------------------------------------------
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Total time ... 0.012 sec (= 0.000 min)
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Time in spin Hamiltonian diagonalization ... 0.002 sec (= 0.000 min)
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------------------------------------------------------------------------------
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