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 15 Atom 0, diagonalizing spin Hamiltonian of size 6 ... ... 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 6 ... ... 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 16 ... ... done. Atom 11, diagonalizing spin Hamiltonian of size 8 ... ... done. Atom 12, diagonalizing spin Hamiltonian of size 16 ... ... done. Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 14, diagonalizing spin Hamiltonian of size 8 ... ... done. ----------------------------------------------------- NMR Peaks for atom type 1, ref value 31.1100 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 9 4.39 1.00 10 6.68 1.00 10 6.57 1.00 10 6.66 1.00 10 6.56 1.00 10 6.64 1.00 10 6.53 1.00 10 6.62 1.00 10 6.52 1.00 11 7.32 1.00 11 7.22 2.00 11 7.12 2.00 12 7.80 1.00 12 7.78 2.00 12 7.69 1.00 12 7.68 2.00 12 7.76 1.00 12 7.66 1.00 13 10.06 1.00 14 7.16 1.00 14 7.14 1.00 14 7.10 1.00 ----------------------------------------------------- NMR Peaks for atom type 6, ref value 179.7300 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 1 164.39 1.00 2 122.95 1.00 3 133.96 1.00 4 123.33 1.00 5 143.41 1.00 6 195.16 1.00 8 124.61 1.00 ----------------------------------------------------- NMR Peaks for atom type 8, ref value 193.0962 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 0 0.00 5.00 7 498.95 5.00 ----------------------------------------------------- Total time ... 0.008 sec (= 0.000 min) Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) ------------------------------------------------------------------------------