Dear Ambers,
I am try to run an optimisation step on Gaussian03 of an adduct of pyridoxalphosphate - lysine and it stopped with the following message:
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Sat Jan 23 12:07:12 2016, MaxMem= 134217728 cpu: 8.4
(Enter /cm/shared/apps/gaussian/g03/l9999.exe)
THERE IS MORE TO LIFE THAN INCREASING ITS SPEED.
-- GANDHI
Error termination request processed by link 9999.
I've read on previous Amber queries that might be a Gaussian bug, but on its manual the NMR - tension bug has been fixed.
Does anyone has encountered this message before?
This is the input file I used:
%chk=PLP_19Jan_chk
%mem=1GB
%nprocshared=16
#P B3LYP/6-31G* Opt
PLP_19Jan
-2 2
N -24.28154 -2.89752 -17.88587
C -25.18240 -1.95617 -17.23281
C -26.01386 -2.74614 -16.19640
O -26.60759 -3.89180 -16.71814
C -26.06782 -1.23575 -18.29111
C -27.00036 -2.14696 -19.10504
C -27.76486 -1.33194 -20.15314
C -28.78356 -2.19763 -20.90029
N -29.50274 -1.41350 -21.90156
O -26.96750 -1.94842 -15.55286
N -21.14225 -6.19832 -20.10462
C -22.49462 -6.34003 -19.65720
C -23.10231 -7.70644 -19.76153
C -23.14872 -5.25842 -19.17893
O -24.44631 -5.39042 -18.75864
C -22.46940 -3.91567 -19.14018
C -23.20606 -2.72819 -18.58921
C -21.19319 -3.83374 -19.60057
C -20.51883 -5.06778 -20.08955
C -20.37250 -2.57074 -19.64908
O -20.92137 -1.70564 -20.60682
P -19.75516 -0.44714 -20.95461
O -19.83286 0.83394 -19.79060
O -20.15762 0.16718 -22.31882
O -18.13038 -1.04465 -21.14353
C -24.40606 -0.92290 -16.43119
O -24.68402 0.41875 -16.53949
O -23.57485 -1.28031 -15.61583
H -25.38913 -0.70201 -18.99782
H -26.70344 -0.47698 -17.79064
H -27.74418 -2.61269 -18.42298
H -26.41797 -2.94271 -19.61158
H -27.04006 -0.89398 -20.87851
H -28.31072 -0.50053 -19.65086
H -29.51398 -2.61906 -20.17010
H -28.26216 -3.04519 -21.40155
H -28.83624 -1.05133 -22.61872
H -29.99778 -0.61034 -21.44424
H -30.20929 -2.02048 -22.37047
H -22.50644 -8.42210 -19.16233
H -23.09313 -8.03232 -20.82659
H -24.15159 -7.73729 -19.39981
H -24.99868 -5.04082 -19.50770
H -22.81385 -1.72309 -18.70896
H -19.49947 -5.04346 -20.44874
H -19.32492 -2.84080 -19.92095
H -20.34707 -2.09485 -18.64372
Many thanks,
Damiano Spadoni
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Received on Sun Jan 24 2016 - 10:30:02 PST
