Dateien nach "Butadien/p_{0,17}" hochladen
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NMRShieldingFile = "orca_nmr" #property file for shieldings
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NMRCouplingFile = "orca_sscc" #property file for couplings
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NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400)
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PrintLevel = 0 #PrintLevel for debugging info
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NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
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NMRREF[1] 31.11 #31.77
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NMRREF[6] 179.73 #188.10
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NMREquiv
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1 {0 9} end
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2 {1 8} end
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3 {2 7} end
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4 {3 6} end
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5 {4 5} end
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6 {10 25} end
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7 {11 24} end
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8 {12 23} end
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9 {13 22} end
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10 {14 21} end
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11 {15 20} end
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12 {16 19} end
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13 {17 18} end
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end #end equiv nucl block
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END #essential end of input
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Reading the GBW file orca_nmr.gbw ... ... done.
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Reading the input file orca.nmrspec ... ... done.
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---------------------------------------------------------------------------
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NMR Spectrum simulated based on computed shieldings and coupling constants
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---------------------------------------------------------------------------
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NMR Shielding File: orca_nmr.property.txt
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NMR Couplings File: orca_sscc.property.txt
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Simulated spectrometer frequency : 80.00 MHz
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Corresponding spectrometer fieldstrength : 1.88 Tesla
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User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm
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User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm
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Lines coalesce below 1.0000 Hz difference
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Printlevel : 0 NAtoms 26
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Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 6, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done.
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Atom 10, diagonalizing spin Hamiltonian of size 16 ... ... done.
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Atom 11, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 12, diagonalizing spin Hamiltonian of size 32 ... ... done.
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Atom 13, diagonalizing spin Hamiltonian of size 256 ... ... done.
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Atom 14, diagonalizing spin Hamiltonian of size 256 ... ... done.
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Atom 15, diagonalizing spin Hamiltonian of size 256 ... ... done.
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Atom 16, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 17, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 18, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 19, diagonalizing spin Hamiltonian of size 128 ... ... done.
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Atom 20, diagonalizing spin Hamiltonian of size 512 ... ... done.
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Atom 21, diagonalizing spin Hamiltonian of size 512 ... ... done.
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Atom 22, diagonalizing spin Hamiltonian of size 512 ... ... done.
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Atom 23, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 24, diagonalizing spin Hamiltonian of size 64 ... ... done.
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Atom 25, diagonalizing spin Hamiltonian of size 2 ... ... done.
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-----------------------------------------------------
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NMR Peaks for atom type 1, ref value 31.1100 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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10 5.75 4.00
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10 5.76 2.00
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10 5.73 6.00
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10 5.71 4.00
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10 5.69 2.00
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11 1.85 96.00
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11 1.87 60.00
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11 1.88 74.00
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11 1.90 54.00
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11 1.81 66.00
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11 1.83 34.00
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11 1.77 70.00
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11 1.79 48.00
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11 2.01 78.00
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11 2.02 40.00
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11 2.04 24.00
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11 2.05 34.00
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11 1.96 112.00
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11 1.99 92.00
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11 1.97 38.00
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11 1.94 70.00
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12 2.15 14.00
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12 2.19 12.00
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12 2.11 18.00
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12 2.07 20.00
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12 2.25 10.00
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12 2.29 6.00
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12 2.20 6.00
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12 2.17 4.00
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12 2.22 2.00
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13 2.09 12.00
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13 1.92 80.00
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13 1.91 12.00
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14 1.73 68.00
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14 1.72 52.00
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14 1.66 78.00
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14 1.63 96.00
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14 1.69 92.00
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14 1.60 116.00
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14 1.70 32.00
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14 1.62 18.00
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14 1.55 104.00
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14 1.50 112.00
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14 1.58 62.00
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14 1.75 26.00
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14 1.49 68.00
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14 1.46 106.00
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15 1.53 62.00
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15 1.43 122.00
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15 1.40 96.00
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15 1.36 94.00
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15 1.37 42.00
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15 1.34 56.00
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15 1.31 50.00
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15 1.33 16.00
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15 1.24 18.00
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15 1.57 38.00
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15 1.47 18.00
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15 1.52 12.00
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15 1.39 26.00
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15 1.28 26.00
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15 1.30 12.00
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15 1.23 8.00
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16 1.42 12.00
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18 1.67 8.00
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18 1.65 10.00
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20 1.18 6.00
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20 1.15 6.00
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20 1.21 4.00
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20 1.11 2.00
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20 1.26 6.00
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23 2.36 2.00
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23 2.34 2.00
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23 2.31 4.00
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23 2.26 2.00
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-----------------------------------------------------
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NMR Peaks for atom type 6, ref value 179.7300 ppm :
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-----------------------------------------------------
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Atom shift[ppm] rel.intensity
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0 135.03 4.00
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1 37.74 4.00
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2 34.32 4.00
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3 30.76 4.00
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4 24.84 4.00
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-----------------------------------------------------
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Total time ... 0.131 sec (= 0.002 min)
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Time in spin Hamiltonian diagonalization ... 0.097 sec (= 0.002 min)
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------------------------------------------------------------------------------
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