110 lines
4.1 KiB
Plaintext
110 lines
4.1 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 18
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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 16 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 16 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 128 ... ... 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 8 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 15, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 16, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 17, diagonalizing spin Hamiltonian of size 32 ... ... 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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8 5.23 12.00
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8 5.20 12.00
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8 5.13 12.00
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8 5.10 12.00
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8 5.17 8.00
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8 5.07 4.00
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9 5.35 4.00
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9 5.30 2.00
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9 5.32 4.00
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9 5.27 2.00
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10 7.00 8.00
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10 6.97 6.00
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10 6.95 10.00
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10 6.92 18.00
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10 6.93 4.00
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10 6.88 12.00
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10 6.85 22.00
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10 6.83 24.00
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10 6.80 18.00
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10 6.82 4.00
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10 6.76 22.00
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10 6.90 4.00
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10 6.73 26.00
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10 6.78 12.00
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10 6.70 16.00
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10 6.65 16.00
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10 6.71 2.00
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10 6.68 10.00
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10 6.63 4.00
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10 6.59 8.00
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11 6.27 2.00
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11 6.23 10.00
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11 6.19 6.00
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11 6.15 12.00
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11 6.12 12.00
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11 6.08 6.00
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11 6.04 10.00
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11 6.00 2.00
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12 6.49 4.00
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12 6.45 4.00
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12 6.42 4.00
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12 6.38 2.00
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13 6.53 2.00
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13 6.34 2.00
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14 6.30 2.00
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14 5.96 2.00
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15 7.09 2.00
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15 7.02 2.00
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15 6.61 2.00
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15 6.57 2.00
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16 5.24 2.00
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16 5.21 2.00
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16 5.15 10.00
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16 5.06 2.00
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17 5.34 4.00
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17 5.26 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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0 122.44 4.00
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1 141.56 4.00
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2 138.88 4.00
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3 135.25 4.00
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-----------------------------------------------------
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Total time ... 0.015 sec (= 0.000 min)
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Time in spin Hamiltonian diagonalization ... 0.004 sec (= 0.000 min)
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------------------------------------------------------------------------------
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