diff --git a/Butadien/p_{0,3}/output b/Butadien/p_{0,3}/output new file mode 100644 index 0000000..8791241 --- /dev/null +++ b/Butadien/p_{0,3}/output @@ -0,0 +1,187 @@ +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 26 + +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 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 21, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 22, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 23, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 24, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 25, diagonalizing spin Hamiltonian of size 32 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 6.42 1.00 + 10 6.37 2.00 + 10 6.32 2.00 + 10 6.29 1.00 + 10 6.24 2.00 + 10 6.19 2.00 + 10 6.13 3.00 + 10 6.09 3.00 + 10 6.05 3.00 + 10 6.00 3.00 + 10 5.95 4.00 + 11 1.81 1.00 + 11 1.77 4.00 + 11 2.06 4.00 + 11 2.01 7.00 + 11 1.64 3.00 + 11 1.60 4.00 + 11 1.89 4.00 + 11 1.84 6.00 + 11 1.73 2.00 + 11 1.68 3.00 + 11 1.95 7.00 + 11 1.57 4.00 + 11 1.53 2.00 + 11 1.79 5.00 + 11 2.09 10.00 + 11 2.04 7.00 + 11 1.63 2.00 + 11 1.92 7.00 + 11 1.87 5.00 + 11 1.71 5.00 + 11 1.98 4.00 + 11 1.55 2.00 + 11 1.82 1.00 + 11 2.12 12.00 + 11 2.07 2.00 + 11 1.66 1.00 + 11 1.90 3.00 + 11 1.74 1.00 + 11 1.58 2.00 + 11 1.86 3.00 + 12 2.38 6.00 + 12 2.32 6.00 + 12 2.28 5.00 + 12 1.97 1.00 + 12 2.24 4.00 + 12 2.19 7.00 + 12 2.16 9.00 + 12 2.41 5.00 + 12 2.36 3.00 + 12 2.23 4.00 + 12 2.15 2.00 + 12 2.45 5.00 + 12 2.40 2.00 + 12 2.26 4.00 + 13 1.69 1.00 + 13 1.43 1.00 + 13 1.38 2.00 + 13 1.54 1.00 + 14 1.40 1.00 + 14 1.31 2.00 + 14 1.23 1.00 + 14 1.18 1.00 + 14 1.51 1.00 + 14 1.34 1.00 + 14 1.36 2.00 + 14 1.27 1.00 + 14 1.20 1.00 + 14 1.14 1.00 + 14 1.47 1.00 + 15 2.30 1.00 + 15 2.14 1.00 + 15 2.10 1.00 + 15 1.94 1.00 + 16 5.82 2.00 + 16 5.85 1.00 + 16 5.71 1.00 + 16 5.73 1.00 + 16 5.59 1.00 + 17 5.20 3.00 + 17 5.08 3.00 + 17 5.15 2.00 + 17 5.03 4.00 + 18 5.28 2.00 + 18 5.05 4.00 + 18 5.23 2.00 + 18 5.00 2.00 + 19 2.49 3.00 + 19 2.43 2.00 + 19 2.64 3.00 + 19 2.58 3.00 + 19 2.52 3.00 + 19 2.51 1.00 + 19 2.66 2.00 + 19 2.60 4.00 + 19 2.54 2.00 + 19 2.68 1.00 + 21 6.27 1.00 + 21 6.17 1.00 + 21 6.11 1.00 + 21 6.20 1.00 + 21 5.88 1.00 + 21 5.97 1.00 + 21 5.92 1.00 + 21 5.76 1.00 + 22 5.26 1.00 + 22 5.12 1.00 + 22 5.14 3.00 + 22 5.06 3.00 + 23 5.29 1.00 + 23 5.32 1.00 + 23 5.09 5.00 + 23 5.24 1.00 + 23 5.01 1.00 + 24 4.90 6.00 + 24 4.93 4.00 + 24 4.96 1.00 + 24 4.86 4.00 + 25 5.17 1.00 + 25 4.82 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 147.47 1.00 + 1 37.13 1.00 + 2 33.61 1.00 + 3 52.35 1.00 + 4 151.07 1.00 + 5 119.60 1.00 + 6 49.64 1.00 + 7 143.68 1.00 + 8 121.81 1.00 + 9 115.67 1.00 + +----------------------------------------------------- +Total time ... 0.021 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.005 sec (= 0.000 min) +------------------------------------------------------------------------------ +