diff --git a/Butadien/p_{0,16}/orca.nmrspec b/Butadien/p_{0,16}/orca.nmrspec new file mode 100644 index 0000000..5eae814 --- /dev/null +++ b/Butadien/p_{0,16}/orca.nmrspec @@ -0,0 +1,22 @@ +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 9} end +6 {10 18} end +7 {11 19} end +8 {12 17} end +9 {13 16} end +10 {14 15} end +11 {20 23} end +12 {21 22} end +end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,16}/output b/Butadien/p_{0,16}/output new file mode 100644 index 0000000..eee4fdb --- /dev/null +++ b/Butadien/p_{0,16}/output @@ -0,0 +1,142 @@ +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 32 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 1024 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 2048 ... ... 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 128 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 21, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 22, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 23, diagonalizing spin Hamiltonian of size 32 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 5.16 32.00 + 10 5.13 48.00 + 10 5.19 10.00 + 10 5.06 26.00 + 10 5.02 42.00 + 10 5.09 40.00 + 10 5.14 8.00 + 10 5.11 14.00 + 10 5.04 20.00 + 10 5.00 26.00 + 11 4.96 4.00 + 11 4.91 16.00 + 11 4.93 12.00 + 11 4.88 10.00 + 12 6.57 8.00 + 12 6.54 12.00 + 12 6.51 8.00 + 12 6.48 20.00 + 12 6.45 16.00 + 12 6.50 6.00 + 12 6.41 12.00 + 12 6.38 20.00 + 12 6.42 10.00 + 12 6.39 4.00 + 12 6.33 8.00 + 12 6.35 14.00 + 12 6.29 12.00 + 12 6.32 4.00 + 12 6.26 8.00 + 13 2.93 148.00 + 13 2.96 76.00 + 13 2.91 226.00 + 13 2.89 282.00 + 13 2.98 24.00 + 13 2.99 12.00 + 13 2.87 346.00 + 13 2.85 406.00 + 13 2.82 396.00 + 13 2.80 374.00 + 13 2.78 288.00 + 13 2.75 216.00 + 13 2.73 152.00 + 13 2.71 70.00 + 13 2.69 40.00 + 13 2.67 12.00 + 14 5.96 4.00 + 14 5.99 4.00 + 16 3.01 2.00 + 16 2.65 2.00 + 17 6.67 2.00 + 17 6.65 4.00 + 17 6.63 2.00 + 17 6.60 2.00 + 17 6.56 4.00 + 17 6.28 4.00 + 17 6.24 2.00 + 17 6.21 2.00 + 17 6.46 2.00 + 17 6.19 4.00 + 17 6.17 2.00 + 18 5.21 2.00 + 18 4.98 6.00 + 19 4.95 2.00 + 19 4.87 2.00 + 20 1.97 12.00 + 20 1.92 12.00 + 20 1.88 4.00 + 20 2.07 4.00 + 20 2.03 12.00 + 20 1.98 4.00 + 21 1.36 4.00 + 21 1.29 8.00 + 21 1.23 4.00 + 21 1.41 4.00 + 21 1.34 8.00 + 21 1.28 4.00 + 22 1.31 2.00 + 22 1.24 4.00 + 22 1.17 2.00 + 22 1.46 2.00 + 22 1.40 4.00 + 22 1.33 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 116.08 4.00 + 1 150.56 4.00 + 2 44.33 4.00 + 3 140.69 4.00 + 8 26.35 4.00 + +----------------------------------------------------- +Total time ... 1.331 sec (= 0.022 min) +Time in spin Hamiltonian diagonalization ... 1.203 sec (= 0.020 min) +------------------------------------------------------------------------------ +