80 lines
3.6 KiB
Plaintext
80 lines
3.6 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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User-defined shielding reference value for nuclei of type 1 : 31.770000 ppm
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User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm
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Lines coalesce below 1.0000 Hz difference
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Printlevel : 0 NAtoms 21
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Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... 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 3 ... ... 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 3 ... ... 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 3 ... ... 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 6 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... 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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Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 18, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 20, diagonalizing spin Hamiltonian of size 2 ... ... done.
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-----------------------------------------------------
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NMR Peaks for atom type 1, ref value 31.7700 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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9 4.50 9.00
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14 7.70 1.00
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15 3.98 9.00
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20 7.82 1.00
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-----------------------------------------------------
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NMR Peaks for atom type 6, ref value 188.1000 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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1 161.41 1.00
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3 167.17 1.00
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4 121.81 1.00
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5 160.18 1.00
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7 151.09 1.00
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12 45.17 1.00
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13 36.96 1.00
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-----------------------------------------------------
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NMR Peaks for atom type 7, ref value 112.6492 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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0 42.43 2.00
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2 0.00 2.00
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6 39.97 2.00
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8 118.36 2.00
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-----------------------------------------------------
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NMR Peaks for atom type 8, ref value -5.7708 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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10 0.00 5.00
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11 41.28 5.00
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-----------------------------------------------------
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Total time ... 0.125 sec (= 0.002 min)
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Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
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------------------------------------------------------------------------------
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