94 lines
3.5 KiB
Plaintext
94 lines
3.5 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 14
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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 16 ... ... done.
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Atom 8, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 8 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 128 ... ... 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 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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6 5.34 4.00
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6 5.29 2.00
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6 5.19 14.00
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6 5.13 12.00
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6 5.31 4.00
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6 5.25 4.00
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6 5.15 10.00
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6 5.09 8.00
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7 5.23 8.00
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7 5.20 4.00
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7 5.11 6.00
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7 5.08 4.00
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8 7.24 4.00
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8 7.19 10.00
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8 7.21 8.00
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8 7.15 20.00
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8 7.12 12.00
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8 7.07 22.00
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8 7.09 24.00
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8 7.04 20.00
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8 7.01 20.00
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8 7.11 2.00
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8 7.02 2.00
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8 6.97 18.00
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8 6.94 18.00
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8 6.99 14.00
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8 6.90 14.00
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8 6.92 12.00
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8 6.87 6.00
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8 6.84 4.00
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9 6.08 2.00
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9 6.05 4.00
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9 6.01 4.00
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9 5.98 2.00
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10 6.12 2.00
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10 5.93 2.00
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11 7.33 2.00
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11 7.17 2.00
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11 7.26 6.00
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11 7.06 8.00
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11 6.82 6.00
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11 6.75 2.00
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12 5.22 10.00
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12 5.06 2.00
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13 5.33 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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0 122.55 4.00
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1 138.61 4.00
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2 136.95 4.00
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-----------------------------------------------------
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Total time ... 0.017 sec (= 0.000 min)
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Time in spin Hamiltonian diagonalization ... 0.009 sec (= 0.000 min)
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------------------------------------------------------------------------------
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