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 : 31.770000 ppm User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm Lines coalesce below 1.0000 Hz difference Printlevel : 0 NAtoms 21 Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done. Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... 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 3 ... ... done. Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done. Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done. Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 14, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 18, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 20, diagonalizing spin Hamiltonian of size 2 ... ... done. ----------------------------------------------------- NMR Peaks for atom type 1, ref value 31.7700 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 9 4.50 9.00 14 7.70 1.00 15 3.98 9.00 20 7.82 1.00 ----------------------------------------------------- NMR Peaks for atom type 6, ref value 188.1000 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 1 161.41 1.00 3 167.17 1.00 4 121.81 1.00 5 160.18 1.00 7 151.09 1.00 12 45.17 1.00 13 36.96 1.00 ----------------------------------------------------- NMR Peaks for atom type 7, ref value 112.6492 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 0 42.43 2.00 2 0.00 2.00 6 39.97 2.00 8 118.36 2.00 ----------------------------------------------------- NMR Peaks for atom type 8, ref value -5.7708 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 10 0.00 5.00 11 41.28 5.00 ----------------------------------------------------- Total time ... 0.125 sec (= 0.002 min) Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) ------------------------------------------------------------------------------