diff --git a/Butadien/p_{0,13}/orca.nmrspec b/Butadien/p_{0,13}/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/p_{0,13}/orca.nmrspec @@ -0,0 +1,11 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +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 + +#end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,13}/output b/Butadien/p_{0,13}/output new file mode 100644 index 0000000..2e821ee --- /dev/null +++ b/Butadien/p_{0,13}/output @@ -0,0 +1,193 @@ +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 24 + +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 64 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 512 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 21, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 22, diagonalizing spin Hamiltonian of size 256 ... ... done. +Atom 23, diagonalizing spin Hamiltonian of size 64 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 5.97 12.00 + 10 5.95 7.00 + 10 5.93 7.00 + 10 6.00 3.00 + 10 6.05 8.00 + 10 6.06 5.00 + 10 5.84 10.00 + 10 5.82 4.00 + 10 5.80 1.00 + 10 5.87 2.00 + 10 5.91 3.00 + 11 3.23 4.00 + 11 3.20 10.00 + 11 3.15 13.00 + 11 3.13 21.00 + 11 3.24 2.00 + 11 3.16 9.00 + 11 3.08 17.00 + 11 3.06 25.00 + 11 3.10 14.00 + 11 3.01 16.00 + 11 2.98 21.00 + 11 3.02 14.00 + 11 2.94 13.00 + 11 2.92 16.00 + 11 2.95 12.00 + 11 3.18 6.00 + 11 3.04 12.00 + 11 2.87 5.00 + 11 2.85 3.00 + 11 2.89 8.00 + 11 2.97 4.00 + 11 3.11 2.00 + 11 2.90 1.00 + 11 2.83 4.00 + 11 2.75 1.00 + 11 2.77 1.00 + 11 3.26 1.00 + 11 3.28 1.00 + 12 5.79 1.00 + 13 6.35 1.00 + 13 6.36 2.00 + 13 6.16 1.00 + 13 6.17 2.00 + 13 6.21 2.00 + 13 6.02 1.00 + 14 6.65 1.00 + 14 6.50 1.00 + 14 6.52 1.00 + 14 6.43 1.00 + 14 6.29 1.00 + 14 6.32 1.00 + 15 5.04 1.00 + 15 4.91 1.00 + 15 4.99 2.00 + 15 4.86 1.00 + 16 5.21 1.00 + 16 5.16 1.00 + 16 4.94 1.00 + 17 1.95 14.00 + 17 1.93 15.00 + 17 1.88 22.00 + 17 1.86 14.00 + 17 2.10 13.00 + 17 2.08 9.00 + 17 2.04 16.00 + 17 2.02 13.00 + 17 1.91 16.00 + 17 1.82 15.00 + 17 1.81 7.00 + 17 2.06 12.00 + 17 1.99 16.00 + 17 1.97 11.00 + 17 1.84 11.00 + 17 2.00 1.00 + 17 1.78 11.00 + 17 1.77 5.00 + 18 1.21 1.00 + 18 1.06 1.00 + 18 1.36 2.00 + 18 1.22 1.00 + 18 1.16 1.00 + 18 1.02 2.00 + 18 1.31 1.00 + 18 1.19 2.00 + 18 0.89 1.00 + 18 1.05 1.00 + 18 0.99 1.00 + 18 0.83 1.00 + 18 1.14 1.00 + 18 1.00 1.00 + 19 1.73 3.00 + 19 1.71 9.00 + 19 1.66 5.00 + 19 1.75 7.00 + 19 1.67 3.00 + 19 1.63 5.00 + 19 1.69 3.00 + 19 1.62 2.00 + 20 1.59 3.00 + 20 1.55 2.00 + 20 1.45 1.00 + 20 1.41 1.00 + 20 1.51 2.00 + 20 1.48 2.00 + 20 1.34 1.00 + 20 1.53 1.00 + 21 2.19 11.00 + 21 2.22 12.00 + 21 2.12 11.00 + 21 2.16 11.00 + 21 2.43 2.00 + 21 2.51 1.00 + 21 2.36 6.00 + 21 2.38 2.00 + 21 2.44 1.00 + 21 2.29 7.00 + 21 2.24 3.00 + 21 2.17 4.00 + 21 2.34 2.00 + 21 2.21 1.00 + 21 2.14 3.00 + 22 2.30 1.00 + 22 2.27 2.00 + 23 6.10 2.00 + 23 6.13 1.00 + 23 6.08 2.00 + 23 6.11 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 137.84 1.00 + 1 45.55 1.00 + 2 147.44 1.00 + 3 135.54 1.00 + 4 144.68 1.00 + 5 118.72 1.00 + 6 36.87 1.00 + 7 28.62 1.00 + 8 31.29 1.00 + 9 137.16 1.00 + +----------------------------------------------------- +Total time ... 0.058 sec (= 0.001 min) +Time in spin Hamiltonian diagonalization ... 0.036 sec (= 0.001 min) +------------------------------------------------------------------------------ +