Actually if you consider standard pH you've got a +1 charge on ending lysine NH3, -1 on lysine carboxylate and -2 on the phosphate group, resulting in -2.
You are right on the spin multiplicity but that's because the previous optimisations, the singlet wasn't accepted.
But I've found the problem.
Thank you for replying.
________________________________________
From: hannes.loeffler.stfc.ac.uk [hannes.loeffler.stfc.ac.uk]
Sent: 24 January 2016 19:12
To: amber.ambermd.org
Subject: Re: [AMBER] g03 error message
I do not know the cause of that error is but I wonder why you have set the charge to -2 and the spin multiplicity to a doublet. A quick look suggests to me that the charge is -3 and spin is singlet.
________________________________________
From: Damiano Spadoni [enxds6.nottingham.ac.uk]
Sent: 24 January 2016 18:15
To: AMBER Mailing List
Subject: [AMBER] g03 error message
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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This message and any attachment are intended solely for the addressee
and may contain confidential information. If you have received this
message in error, please send it back to me, and immediately delete it.
Please do not use, copy or disclose the information contained in this
message or in any attachment. Any views or opinions expressed by the
author of this email do not necessarily reflect the views of the
University of Nottingham.
This message has been checked for viruses but the contents of an
attachment may still contain software viruses which could damage your
computer system, you are advised to perform your own checks. Email
communications with the University of Nottingham may be monitored as
permitted by UK legislation.
_______________________________________________
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Received on Mon Jan 25 2016 - 02:30:03 PST
