Reading the GBW file orca_nmr.gbw ... ... done. Reading the input file orca.nmrspec ... ... done. --------------------------------------------------------------------------- NMR Spectrum simulated based on computed shieldings and coupling constants --------------------------------------------------------------------------- NMR Shielding File: orca_nmr.property.txt NMR Couplings File: orca_sscc.property.txt Simulated spectrometer frequency : 80.00 MHz Corresponding spectrometer fieldstrength : 1.88 Tesla User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm Lines coalesce below 1.0000 Hz difference Printlevel : 0 NAtoms 24 Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 6, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 10, diagonalizing spin Hamiltonian of size 128 ... ... done. Atom 11, diagonalizing spin Hamiltonian of size 128 ... ... done. Atom 12, diagonalizing spin Hamiltonian of size 256 ... ... done. Atom 13, diagonalizing spin Hamiltonian of size 32 ... ... done. Atom 14, diagonalizing spin Hamiltonian of size 128 ... ... done. Atom 15, diagonalizing spin Hamiltonian of size 128 ... ... done. Atom 16, diagonalizing spin Hamiltonian of size 8 ... ... done. Atom 17, diagonalizing spin Hamiltonian of size 16 ... ... done. Atom 18, diagonalizing spin Hamiltonian of size 16 ... ... done. Atom 19, diagonalizing spin Hamiltonian of size 8 ... ... done. Atom 20, diagonalizing spin Hamiltonian of size 8 ... ... done. Atom 21, diagonalizing spin Hamiltonian of size 128 ... ... done. Atom 22, diagonalizing spin Hamiltonian of size 128 ... ... done. Atom 23, diagonalizing spin Hamiltonian of size 64 ... ... done. ----------------------------------------------------- NMR Peaks for atom type 1, ref value 31.1100 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 10 5.94 10.00 10 5.85 10.00 10 5.87 7.00 10 5.82 19.00 10 5.72 7.00 10 5.80 4.00 10 5.97 4.00 10 5.96 1.00 10 5.75 6.00 10 5.99 3.00 10 5.90 5.00 10 5.92 2.00 10 5.78 5.00 10 6.02 2.00 10 5.83 2.00 10 6.06 2.00 10 5.69 6.00 10 5.67 2.00 10 5.62 1.00 10 5.71 2.00 10 5.65 1.00 11 2.17 13.00 11 2.07 16.00 11 2.40 17.00 11 2.36 20.00 11 1.98 17.00 11 2.30 17.00 11 2.27 15.00 11 2.14 17.00 11 2.04 20.00 11 2.32 12.00 11 2.38 15.00 11 2.22 19.00 11 2.12 11.00 11 2.25 9.00 11 2.19 17.00 11 2.42 12.00 11 2.10 9.00 11 2.01 11.00 11 2.24 4.00 11 2.15 4.00 11 2.28 12.00 12 2.34 6.00 12 2.57 4.00 12 2.54 9.00 12 2.44 6.00 12 2.51 8.00 12 2.47 10.00 12 2.02 5.00 12 2.21 1.00 12 1.90 13.00 12 2.46 4.00 12 2.06 2.00 12 1.99 3.00 12 1.95 10.00 12 1.94 6.00 12 2.60 4.00 12 2.08 1.00 13 1.53 3.00 13 1.44 1.00 13 1.40 1.00 13 1.31 3.00 13 1.68 5.00 13 1.70 3.00 13 1.45 3.00 13 1.38 1.00 13 1.28 1.00 13 1.25 1.00 13 1.15 1.00 13 1.54 1.00 14 1.92 5.00 14 1.88 5.00 14 1.87 5.00 14 1.85 7.00 14 1.84 5.00 14 1.81 7.00 15 2.59 1.00 15 2.52 1.00 17 6.27 1.00 17 6.29 2.00 17 6.07 1.00 17 6.10 1.00 17 6.15 2.00 18 6.66 1.00 18 6.51 1.00 18 6.44 1.00 18 6.53 1.00 18 6.38 1.00 18 6.31 1.00 18 6.17 1.00 19 5.22 1.00 19 5.00 2.00 19 5.18 1.00 19 4.96 1.00 20 5.05 1.00 20 4.92 1.00 20 4.88 1.00 21 1.79 2.00 21 1.61 3.00 21 1.67 3.00 21 1.64 5.00 21 1.60 2.00 21 1.51 1.00 21 1.56 2.00 21 1.75 3.00 21 1.78 1.00 21 1.73 1.00 21 1.58 1.00 21 1.50 1.00 23 5.73 1.00 ----------------------------------------------------- NMR Peaks for atom type 6, ref value 179.7300 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 0 135.39 1.00 1 31.78 1.00 2 30.01 1.00 3 42.13 1.00 4 147.99 1.00 5 133.91 1.00 6 144.86 1.00 7 118.59 1.00 8 38.62 1.00 9 134.73 1.00 ----------------------------------------------------- Total time ... 0.084 sec (= 0.001 min) Time in spin Hamiltonian diagonalization ... 0.040 sec (= 0.001 min) ------------------------------------------------------------------------------