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 24 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. Atom 21, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 22, diagonalizing spin Hamiltonian of size 2 ... ... done. Atom 23, diagonalizing spin Hamiltonian of size 2 ... ... done. ----------------------------------------------------- NMR Peaks for atom type 1, ref value 31.7700 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 14 7.73 1.00 15 4.15 9.00 18 4.52 9.00 21 4.01 9.00 ----------------------------------------------------- NMR Peaks for atom type 6, ref value 188.1000 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 1 163.66 1.00 3 166.66 1.00 4 122.03 1.00 5 162.23 1.00 7 150.50 1.00 9 40.09 1.00 12 45.23 1.00 13 37.17 1.00 ----------------------------------------------------- NMR Peaks for atom type 7, ref value 108.6781 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 0 38.11 2.00 2 0.00 2.00 6 36.35 2.00 8 113.13 2.00 ----------------------------------------------------- NMR Peaks for atom type 8, ref value -14.4645 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity 10 -0.00 5.00 11 27.30 5.00 ----------------------------------------------------- Total time ... 0.030 sec (= 0.001 min) Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) ------------------------------------------------------------------------------