diff --git a/Butadien/p_{0,4}/orca.nmrspec b/Butadien/p_{0,4}/orca.nmrspec index c9731ed..28a56b5 100644 --- a/Butadien/p_{0,4}/orca.nmrspec +++ b/Butadien/p_{0,4}/orca.nmrspec @@ -10,8 +10,8 @@ NMREquiv 2 {1 6} end 3 {2 5} end 4 {3 4} end -5 {8 17} end -6 {9 16} end +5 {8 16} end +6 {9 17} end 7 {10 15} end 8 {11 14} end 9 {12 13} end diff --git a/Butadien/p_{0,4}/output b/Butadien/p_{0,4}/output index e851e28..affd0e7 100644 --- a/Butadien/p_{0,4}/output +++ b/Butadien/p_{0,4}/output @@ -36,70 +36,74 @@ Atom 17, diagonalizing spin Hamiltonian of size 32 ... ... done. NMR Peaks for atom type 1, ref value 31.1100 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity - 8 5.20 8.00 - 8 5.17 10.00 - 8 5.11 10.00 - 8 5.07 6.00 - 8 5.14 8.00 - 8 5.04 4.00 + 8 5.23 12.00 + 8 5.20 12.00 + 8 5.13 12.00 + 8 5.10 12.00 + 8 5.17 8.00 + 8 5.07 4.00 9 5.35 4.00 - 9 5.29 2.00 - 9 5.13 12.00 - 9 5.33 4.00 + 9 5.30 2.00 + 9 5.32 4.00 9 5.27 2.00 - 10 6.70 4.00 - 10 6.67 6.00 - 10 6.65 10.00 - 10 6.62 18.00 - 10 6.64 4.00 - 10 6.58 12.00 - 10 6.56 24.00 - 10 6.54 18.00 - 10 6.50 22.00 - 10 6.52 6.00 - 10 6.47 22.00 - 10 6.59 4.00 - 10 6.48 8.00 - 10 6.45 24.00 - 10 6.43 8.00 - 10 6.40 18.00 - 10 6.41 8.00 - 10 6.36 22.00 - 10 6.33 10.00 - 10 6.38 12.00 - 10 6.30 4.00 - 11 6.28 20.00 - 11 6.24 14.00 - 11 6.15 6.00 - 11 6.26 2.00 - 11 6.22 4.00 - 11 6.13 6.00 - 11 6.10 2.00 - 12 6.17 4.00 - 13 6.11 2.00 - 14 6.07 2.00 - 15 6.79 2.00 - 15 6.72 6.00 - 15 6.19 2.00 - 16 5.36 2.00 - 16 5.25 4.00 - 16 5.22 8.00 - 16 5.31 2.00 - 16 5.09 2.00 - 17 5.19 4.00 - 17 5.06 4.00 + 10 7.00 8.00 + 10 6.97 6.00 + 10 6.95 10.00 + 10 6.92 18.00 + 10 6.93 4.00 + 10 6.88 12.00 + 10 6.85 22.00 + 10 6.83 24.00 + 10 6.80 18.00 + 10 6.82 4.00 + 10 6.76 22.00 + 10 6.90 4.00 + 10 6.73 26.00 + 10 6.78 12.00 + 10 6.70 16.00 + 10 6.65 16.00 + 10 6.71 2.00 + 10 6.68 10.00 + 10 6.63 4.00 + 10 6.59 8.00 + 11 6.27 2.00 + 11 6.23 10.00 + 11 6.19 6.00 + 11 6.15 12.00 + 11 6.12 12.00 + 11 6.08 6.00 + 11 6.04 10.00 + 11 6.00 2.00 + 12 6.49 4.00 + 12 6.45 4.00 + 12 6.42 4.00 + 12 6.38 2.00 + 13 6.53 2.00 + 13 6.34 2.00 + 14 6.30 2.00 + 14 5.96 2.00 + 15 7.09 2.00 + 15 7.02 2.00 + 15 6.61 2.00 + 15 6.57 2.00 + 16 5.24 2.00 + 16 5.21 2.00 + 16 5.15 10.00 + 16 5.06 2.00 + 17 5.34 4.00 + 17 5.26 4.00 ----------------------------------------------------- NMR Peaks for atom type 6, ref value 179.7300 ppm : ----------------------------------------------------- Atom shift[ppm] rel.intensity - 0 122.10 4.00 - 1 144.40 4.00 - 2 140.76 4.00 - 3 139.87 4.00 + 0 122.44 4.00 + 1 141.56 4.00 + 2 138.88 4.00 + 3 135.25 4.00 ----------------------------------------------------- -Total time ... 0.012 sec (= 0.000 min) -Time in spin Hamiltonian diagonalization ... 0.002 sec (= 0.000 min) +Total time ... 0.015 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.004 sec (= 0.000 min) ------------------------------------------------------------------------------