diff --git a/Butadien/p_{0,15}/orca.nmrspec b/Butadien/p_{0,15}/orca.nmrspec new file mode 100644 index 0000000..4431fe2 --- /dev/null +++ b/Butadien/p_{0,15}/orca.nmrspec @@ -0,0 +1,19 @@ +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 +1 {0 7} end +2 {1 6} end +3 {2 5} end +4 {3 4} end +5 {8 20} end +6 {9 21} end +7 {10 19} end +8 {11 12 17 18} end +9 {13 14 15 16} end +end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,15}/output b/Butadien/p_{0,15}/output new file mode 100644 index 0000000..13682e1 --- /dev/null +++ b/Butadien/p_{0,15}/output @@ -0,0 +1,129 @@ +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 22 + +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 32 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 512 ... ... 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 32 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 512 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 512 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 21, diagonalizing spin Hamiltonian of size 32 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 8 5.17 8.00 + 8 5.12 4.00 + 8 5.19 4.00 + 8 5.13 6.00 + 8 5.00 16.00 + 8 4.95 16.00 + 8 5.03 16.00 + 8 4.97 14.00 + 8 5.09 10.00 + 8 4.93 8.00 + 9 5.07 8.00 + 9 5.05 12.00 + 9 4.91 6.00 + 10 6.29 4.00 + 10 6.24 30.00 + 10 6.26 14.00 + 10 6.20 30.00 + 10 6.18 64.00 + 10 6.15 58.00 + 10 6.13 80.00 + 10 6.10 78.00 + 10 6.08 92.00 + 10 6.14 4.00 + 10 6.05 96.00 + 10 6.02 72.00 + 10 6.00 98.00 + 10 5.97 58.00 + 10 5.94 62.00 + 10 5.91 36.00 + 10 5.89 36.00 + 10 6.09 2.00 + 10 6.04 4.00 + 10 5.99 12.00 + 10 5.93 8.00 + 10 5.88 2.00 + 10 5.85 28.00 + 10 5.82 4.00 + 11 2.22 32.00 + 11 2.20 92.00 + 11 2.17 136.00 + 11 2.15 212.00 + 11 2.12 264.00 + 11 2.09 276.00 + 11 2.07 268.00 + 11 2.04 220.00 + 11 2.01 136.00 + 11 1.99 88.00 + 11 1.96 36.00 + 13 1.45 16.00 + 13 1.42 40.00 + 13 1.40 24.00 + 13 1.38 72.00 + 13 1.35 28.00 + 13 1.33 40.00 + 13 1.31 16.00 + 15 1.48 4.00 + 15 1.28 4.00 + 16 1.50 4.00 + 16 1.41 4.00 + 16 1.25 4.00 + 17 2.24 4.00 + 17 2.25 8.00 + 17 2.13 8.00 + 17 1.93 8.00 + 17 1.94 4.00 + 19 6.38 2.00 + 19 6.33 10.00 + 19 6.28 14.00 + 19 6.22 14.00 + 19 5.81 2.00 + 19 5.79 8.00 + 19 5.74 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 118.87 4.00 + 1 147.62 4.00 + 2 42.24 4.00 + 3 36.95 4.00 + +----------------------------------------------------- +Total time ... 0.114 sec (= 0.002 min) +Time in spin Hamiltonian diagonalization ... 0.084 sec (= 0.001 min) +------------------------------------------------------------------------------ +