"Unreasonable NORM." problem

[Jingjing Zheng]

Dear Molpro users,
I met a problem when I used CCSD(T) (Molpro 2002.3) calculate the NH3
energy in some specific geometries.
The following is my input file and output file ( error report)

***, NH3
memory,100,M
 PROC CCT
hf;orbprint,-1;maxit,100;accu,20;
ccsd(t);
thresh,energy=10,coeff=10;
maxiter,100;
 ENDPROC

basis
H=AVTZ
N=AVTZ
end

R1NH=          3.000000       Ang
R2NH=          1.000000       Ang
R3NH=          1.000000       Ang
H1NH=        127.000000
H2NH=        127.000000
H3NH=        106.000000
geometry={
 nosym;
 noorient;
 N;
 Q, 1, 1.00;
 H, 1, R1NH, 2, 90.0;
 H, 1, R2NH, 2, 90.0, 3, H1NH,1;
 H, 1, R3NH, 2, 90.0, 3, H2NH,-1;
 }
hf
expec,rel,darwin,massv

 CCT
 eeccsdt=energy
................

The program passed the RHF step and when it came to CCSD step, it
reported the following error and stopped

.................
 ITER.       NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY
CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.42157825    -0.32689178   -56.20371960     0.01416228
-0.04508910  0.27D-01  0.15D-01  0  0    13.92
   2      1.59812786    -0.36349518   -56.24032300    -0.03660340
-0.01414110  0.19D-02  0.17D-01  0  0    19.30
   3      1.68551324    -0.36708549   -56.24391331    -0.00359031
-0.00425896  0.25D-02  0.32D-02  1  1    24.68
   4      1.75126542    -0.37539301   -56.25222082    -0.00830752
-0.00204970  0.56D-03  0.23D-02  2  2    30.08
   5      1.87643552    -0.38547675   -56.26230456    -0.01008374
-0.00020292  0.10D-03  0.14D-03  3  3    35.55

 UNREASONABLE NORM. CALCULATION STOPPED

But many other geometries can be calculated in the same input file, so
this error should be geometry depending.

It is appreciated if someone can give me  any suggestions!

Thanks in advance!

Best regards
Jingjing


--
========================================
Dr. Jingjing Zheng
Max-Planck-Institut fuer Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Muelheim an der Ruhr
Germany
Tel.: +49-208-306 2173
Fax : +49-208-306 2989
========================================


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