Warnings during Chemical Shift Calculation
yimanu
duu... at gmail.com
Mon Aug 18 15:01:20 UTC 2008
Hello Everyone
I am trying to do some NMR chemical shift calculations. As a start I
did a calculation on TMS. The run completes successfully but there are
a lot of warnings during the shift calculations:
*** Start NMR Chemical Shift Calculation ***
Inizialization of the NMR environment
NMR| Shift factor (ppm)
2.338084E-03
NMR| Shift factor gapw (ppm) 5.325134E
+01
NMR| Chi factor (SI) 1.972757E
+01
NMR| Conversion Chi (ppm/cgs)
6.022045E-02
NMR| Conversion Chi to Shift
2.482246E-04
NMR| Shielding tensor computed for 17 atoms
Integrated j_xx(r): G-space= 0.1765028262589771E+02 R-space=
0.1765028262589767E+02
Integrated j_yx(r): G-space= 0.4456727518919513E+01 R-space=
0.4456727518919308E+01
Integrated j_zx(r): G-space= 0.8655127519339118E+01 R-space=
0.8655127519339146E+01
CheckSum R-integrated j= 0.2015703671991446E+02
WARNING WARNING WARNING WARNING WARNING WARNING WARNING
chi_analytic: gapw= T
WARNING WARNING WARNING WARNING WARNING WARNING WARNING
Integrated local j_xx(r)= -0.7702863271967694E-03
Integrated local j_yx(r)= -0.2442535891675479E-03
Integrated local j_zx(r)= 0.1749204257852251E-03
Integrated j_xy(r): G-space= 0.3332437658313393E+01 R-space=
0.3332437658313381E+01
Integrated j_yy(r): G-space= 0.3593426072515626E+02 R-space=
0.3593426072515625E+02
Integrated j_zy(r): G-space= 0.8327572057513589E+01 R-space=
0.8327572057514772E+01
CheckSum R-integrated j= 0.3703680184604433E+02
WARNING WARNING WARNING WARNING WARNING WARNING WARNING
chi_analytic: gapw= T
WARNING WARNING WARNING WARNING WARNING WARNING WARNING
Integrated local j_xy(r)= 0.5296555797590780E-03
Integrated local j_yy(r)= -0.4250420475046888E-03
Integrated local j_zy(r)= -0.1273095631096344E-03
Integrated j_xz(r): G-space= 0.9737973750773703E+01 R-space=
0.9737973750773822E+01
Integrated j_yz(r): G-space= 0.3809183747391607E+01 R-space=
0.3809183747391216E+01
Integrated j_zz(r): G-space= 0.3356479131871663E+02 R-space=
0.3356479131871663E+02
CheckSum R-integrated j= 0.3515584204454709E+02
WARNING WARNING WARNING WARNING WARNING WARNING WARNING
chi_analytic: gapw= T
WARNING WARNING WARNING WARNING WARNING WARNING WARNING
Integrated local j_xz(r)= 0.3667413276425106E-03
Integrated local j_yz(r)= 0.3666708844100863E-03
Integrated local j_zz(r)= -0.3206423256857115E-03
CheckSum Chi = 0.1748480356041009E+04
CheckSum Shifts = 0.8925214358831012E+03
what could be the cause of this?
many thanks
yimanu
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