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 18 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 4 ... ... 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 4 ... ... done. ----------------------------------------------------- NMR Peaks for atom type 1, ref value 31.1100 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 9 6.91 1.00 9 6.87 1.00 13 3.81 9.00 14 7.06 1.00 17 7.01 1.00 17 6.98 1.00 ----------------------------------------------------- NMR Peaks for atom type 6, ref value 179.7300 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 1 151.13 1.00 3 157.10 1.00 4 113.78 1.00 5 153.94 1.00 7 143.18 1.00 12 36.69 1.00 ----------------------------------------------------- NMR Peaks for atom type 7, ref value 111.8305 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 0 37.14 2.00 2 0.00 2.00 6 39.43 2.00 8 118.79 2.00 ----------------------------------------------------- NMR Peaks for atom type 8, ref value 9.1344 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 10 0.00 5.00 11 56.62 5.00 ----------------------------------------------------- Total time ... 0.134 sec (= 0.002 min) Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) ------------------------------------------------------------------------------