diff --git a/Butadien/p_{0,2}/orca.nmrspec b/Butadien/p_{0,2}/orca.nmrspec index 1077163..963b7d3 100644 --- a/Butadien/p_{0,2}/orca.nmrspec +++ b/Butadien/p_{0,2}/orca.nmrspec @@ -5,7 +5,7 @@ PrintLevel = 0 #PrintLevel for debugging info NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) NMRREF[1] 31.11 #31.77 NMRREF[6] 179.73 #188.10 -#NMREquiv +#NMREquiv #end #end equiv nucl block END #essential end of input diff --git a/Butadien/p_{0,2}/output b/Butadien/p_{0,2}/output new file mode 100644 index 0000000..5ffa7d1 --- /dev/null +++ b/Butadien/p_{0,2}/output @@ -0,0 +1,164 @@ +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 20 + +Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... 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 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 256 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 256 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 64 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 8 5.94 11.00 + 8 5.87 3.00 + 8 5.85 9.00 + 8 5.81 19.00 + 8 5.96 5.00 + 8 5.72 7.00 + 8 5.80 4.00 + 8 5.92 2.00 + 8 5.90 5.00 + 8 6.02 2.00 + 8 5.78 6.00 + 8 5.99 4.00 + 8 6.06 1.00 + 8 5.74 4.00 + 8 5.69 6.00 + 8 5.67 2.00 + 8 5.65 1.00 + 8 5.83 2.00 + 8 5.71 3.00 + 8 5.86 1.00 + 9 2.32 23.00 + 9 2.25 32.00 + 9 2.56 3.00 + 9 2.53 6.00 + 9 2.18 21.00 + 9 2.50 6.00 + 9 2.46 10.00 + 9 2.20 13.00 + 9 2.12 25.00 + 9 2.43 17.00 + 9 2.39 21.00 + 9 2.02 18.00 + 9 1.94 10.00 + 9 2.34 10.00 + 9 2.29 25.00 + 9 2.44 2.00 + 9 2.38 8.00 + 9 2.04 15.00 + 9 2.13 5.00 + 9 1.97 12.00 + 9 2.22 15.00 + 9 2.14 16.00 + 9 2.48 6.00 + 9 2.08 16.00 + 9 1.96 7.00 + 9 2.10 11.00 + 9 2.30 12.00 + 9 1.92 10.00 + 9 1.87 9.00 + 9 2.59 2.00 + 9 2.27 10.00 + 9 2.36 15.00 + 9 1.99 6.00 + 9 2.01 5.00 + 9 2.24 4.00 + 9 2.17 6.00 + 10 2.06 6.00 + 10 2.41 6.00 + 11 1.77 4.00 + 11 1.84 7.00 + 11 1.89 7.00 + 11 1.83 5.00 + 11 1.81 6.00 + 11 1.73 4.00 + 11 1.79 9.00 + 12 1.50 4.00 + 12 1.37 1.00 + 12 1.40 1.00 + 12 1.27 3.00 + 12 1.65 7.00 + 12 1.42 3.00 + 12 1.66 1.00 + 12 1.35 1.00 + 12 1.22 1.00 + 12 1.25 1.00 + 12 1.12 1.00 + 12 1.51 1.00 + 14 6.40 1.00 + 14 6.35 1.00 + 14 6.16 1.00 + 14 6.11 1.00 + 14 6.27 1.00 + 14 6.22 1.00 + 15 5.12 3.00 + 15 5.15 1.00 + 15 4.88 2.00 + 15 4.91 2.00 + 15 5.08 2.00 + 15 4.84 1.00 + 16 5.09 1.00 + 16 4.96 1.00 + 16 4.99 1.00 + 16 5.05 1.00 + 16 4.95 1.00 + 18 1.59 2.00 + 18 1.68 2.00 + 18 1.62 6.00 + 18 1.44 1.00 + 18 1.53 1.00 + 18 1.75 1.00 + 18 1.71 1.00 + 18 1.61 1.00 + 18 1.56 1.00 + 18 1.47 1.00 + 19 5.57 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 135.43 1.00 + 1 31.80 1.00 + 2 29.20 1.00 + 3 42.60 1.00 + 4 152.20 1.00 + 5 114.57 1.00 + 6 38.56 1.00 + 7 134.81 1.00 + +----------------------------------------------------- +Total time ... 0.037 sec (= 0.001 min) +Time in spin Hamiltonian diagonalization ... 0.020 sec (= 0.000 min) +------------------------------------------------------------------------------ +