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 2 ... ... done. Atom 1, diagonalizing spin Hamiltonian of size 6 ... ... 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 6 ... ... 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 8 ... ... done. Atom 11, diagonalizing spin Hamiltonian of size 8 ... ... done. Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 13, diagonalizing spin Hamiltonian of size 8 ... ... 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 9.96 1.00 10 7.86 4.00 10 7.83 2.00 10 7.78 2.00 10 7.75 4.00 11 6.73 2.00 11 6.70 4.00 11 6.67 4.00 11 6.65 2.00 12 4.75 1.00 13 6.76 2.00 13 6.62 2.00 14 7.80 4.00 ----------------------------------------------------- NMR Peaks for atom type 6, ref value 179.7300 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 0 191.53 1.00 2 135.08 1.00 3 137.69 4.00 4 118.46 4.00 5 168.28 1.00 ----------------------------------------------------- NMR Peaks for atom type 8, ref value 179.9576 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 1 458.18 5.00 6 -0.00 5.00 ----------------------------------------------------- Total time ... 0.008 sec (= 0.000 min) Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) ------------------------------------------------------------------------------