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gaohongmei128

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[交流] 算NMR以TMS为标准，从.out文应读标准数据

请高手指点，谢谢，来济南请吃饭做导游作为报答哦，ok?^_^，期盼高手指点啊！
  算NMR以TMS为标准，我算的TMS的NMR部分输出文件为：

Calculating GIAO nuclear magnetic shielding tensors.
SCF GIAO Magnetic shielding tensor (ppm):
  1  Si Isotropic = 448.4662 Anisotropy =    0.0000
XX= 448.4662 YX= -0.0037 ZX= -0.0002
XY=    0.0037 YY= 448.4662 ZY= -0.0009
XZ=    0.0002 YZ=    0.0009 ZZ= 448.4662
Eigenvalues: 448.4662 448.4662 448.4662
  2  C Isotropic = 203.1182 Anisotropy =    5.1869
XX= 201.7220 YX= -0.0092 ZX=    1.2705
XY= -0.0130 YY= 201.3895 ZY= -0.0417
XZ=    1.2704 YZ= -0.0426 ZZ= 206.2433
Eigenvalues: 201.3891 201.3895 206.5762
  3  H Isotropic = 32.3282 Anisotropy = 11.0907
XX= 33.1936 YX= -1.9734 ZX= -4.6143
XY= -1.9786 YY= 28.4262 ZY=    1.9205
XZ= -4.6893 YZ=    1.9429 ZZ= 35.3647
Eigenvalues: 27.6977 29.5648 39.7219
  4  H Isotropic = 32.3281 Anisotropy = 11.0907
XX= 28.9445 YX= -3.0115 ZX=    2.0619
XY= -2.9924 YY= 36.0117 ZY= -3.9654
XZ=    2.0795 YZ= -4.0393 ZZ= 32.0282
Eigenvalues: 27.6977 29.5648 39.7219
  5  H Isotropic = 32.3281 Anisotropy = 11.0907
XX= 34.1257 YX=    4.9792 ZX=    3.2082
XY=    4.9652 YY= 31.6542 ZY=    2.0231
XZ=    3.2656 YZ=    2.0747 ZZ= 31.2046
Eigenvalues: 27.6977 29.5648 39.7219
  6  C Isotropic = 203.1182 Anisotropy =    5.1869
XX= 204.3331 YX=    2.4991 ZX=    0.6014
XY=    2.4982 YY= 203.5123 ZY=    0.5035
XZ=    0.5989 YZ=    0.5061 ZZ= 201.5093
Eigenvalues: 201.3854 201.3931 206.5762
  7  H Isotropic = 32.3281 Anisotropy = 11.0906
XX= 37.5543 YX= -0.1782 ZX= -4.4662
XY= -0.1193 YY= 28.9893 ZY=    1.0304
XZ= -4.4218 YZ=    1.0562 ZZ= 30.4406
Eigenvalues: 27.6977 29.5647 39.7218
  8  H Isotropic = 32.3282 Anisotropy = 11.0907
XX= 30.6810 YX=    1.6663 ZX=    4.1515
XY=    1.6803 YY= 28.8766 ZY=    1.3539
XZ=    4.0939 YZ=    1.3026 ZZ= 37.4269
Eigenvalues: 27.6977 29.5648 39.7219
  9  H Isotropic = 32.3282 Anisotropy = 11.0908
XX= 29.3770 YX= -0.1982 ZX=    0.6237
XY= -0.2713 YY= 39.3208 ZY= -2.1230
XZ=    0.6366 YZ= -2.0973 ZZ= 28.2870
Eigenvalues: 27.6978 29.5649 39.7221
10  C Isotropic = 203.1182 Anisotropy =    5.1869
XX= 204.6031 YX= -1.1154 ZX= -2.2559
XY= -1.1147 YY= 201.7770 ZY=    0.7895
XZ= -2.2571 YZ=    0.7861 ZZ= 202.9746
Eigenvalues: 201.3855 201.3931 206.5762
11  H Isotropic = 32.3281 Anisotropy = 11.0907
XX= 29.4126 YX= -0.5164 ZX= -0.0536
XY= -0.5110 YY= 27.9098 ZY=    0.8505
XZ=    0.0212 YZ=    0.8278 ZZ= 39.6620
Eigenvalues: 27.6977 29.5648 39.7219
12  H Isotropic = 32.3282 Anisotropy = 11.0908
XX= 37.2037 YX=    4.6354 ZX= -0.6688
XY=    4.5763 YY= 31.2672 ZY=    0.6902
XZ= -0.7137 YZ=    0.6643 ZZ= 28.5138
Eigenvalues: 27.6978 29.5649 39.7221
13  H Isotropic = 32.3281 Anisotropy = 11.0906
XX= 31.1338 YX= -4.6958 ZX= -0.4424
XY= -4.6420 YY= 37.1157 ZY= -1.1346
XZ= -0.4725 YZ= -1.0864 ZZ= 28.7347
Eigenvalues: 27.6977 29.5647 39.7218
14  C Isotropic = 203.1182 Anisotropy =    5.1869
XX= 201.8147 YX= -1.3723 ZX=    0.3842
XY= -1.3727 YY= 205.7942 ZY= -1.2508
XZ=    0.3878 YZ= -1.2500 ZZ= 201.7458
Eigenvalues: 201.3855 201.3930 206.5762
15  H Isotropic = 32.3281 Anisotropy = 11.0906
XX= 32.6878 YX=    4.8162 ZX=    0.9118
XY=    4.8891 YY= 36.3155 ZY=    0.2124
XZ=    0.8990 YZ=    0.1870 ZZ= 27.9808
Eigenvalues: 27.6977 29.5647 39.7218
16  H Isotropic = 32.3282 Anisotropy = 11.0907
XX= 28.8267 YX= -1.2139 ZX=    3.2397
XY= -1.2330 YY= 30.2153 ZY= -2.4482
XZ=    3.2225 YZ= -2.3742 ZZ= 37.9424
Eigenvalues: 27.6977 29.5648 39.7219
17  H Isotropic = 32.3282 Anisotropy = 11.0908
XX= 34.7972 YX= -4.3096 ZX= -3.9514
XY= -4.3634 YY= 31.8353 ZY=    1.5903
XZ= -3.9210 YZ=    1.5418 ZZ= 30.3522
Eigenvalues: 27.6978 29.5648 39.7221
End of Minotr Frequency-dependent properties file 721 does not exist.

怎么利用上面的数据做标准，算以体系中一键的化学位移呢，急盼高手指点，万分感激！谢谢您的热心！

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