<p>Dear members of Molpro community,</p>
<div>I have a problem with the large (5Z) basis set CCSD(T) job for a low-symmetry (C_s) ScF3 molecular geometry. There are no problems with the TZ and QZ basis set jobs for the same geometry .</div>
<div><br>The input is:<br>******************************************************<br> ***,ScF3 CCSD(T), F aug-cc-pV5Z-DK Sc cc-pwCV5Z-DK  <br> memory,800,M<br> GTHRESH,ENERGY=1.0D-10<br> GTHRESH,ONEINT=1.0e-18<br> GTHRESH,TWOINT=1.0e-18<br>
 GTHRESH,prefac=1.0d-15<br> GTHRESH,orbital=1.0d-10<br> dkroll=1<br> geomtyp=xyz  <br> geometry={<br> 4</div>
<p> Sc     0.0000000000000     0.0000000000000     0.0170823080240<br> F      1.8420121778718     0.0000000000000    -0.0134739529400<br> F     -0.9210060889359    -1.5952293401170    -0.0134739529400<br> F     -0.9210060889359     1.5952293401170    -0.0134739529400<br>
 }<br> basis={<br> spdfghi,SC,WCV5Z-DK;c;<br> spdfgh,F,V5Z-DK;c;<br> s,F,0.0806000;<br> p,F,0.0550000;<br> d,F,0.1720000;<br> f,F,0.3310000;<br> g,F,0.6630000;<br> h,F,1.3260000;<br> }<br> {rhf,MAXIT=250;<br> WF,48,1,0<br>
 }<br> {ccsd(t),MAXIT=150;<br> DIIS,1,1,5,2<br> CORE,6,2<br> }<br>****************************************************************<br>The job crashes in the CCSD routine:</p>
<p>***********************************************************<br>1PROGRAM * CCSD (Closed-shell coupled cluster)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992</p>
<p> Convergence thresholds:  THRVAR = 1.00D-14  THRDEN = 1.00D-10<br> CCSD(T)     terms to be evaluated (factor= 1.000)</p>
<p> Number of core orbitals:           8 (   6   2 )<br> Number of closed-shell orbitals:  16 (  10   6 )<br> Number of external orbitals:     568 ( 315 253 )<br> <br> Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)<br>
 Number of N-1 electron functions:              16<br> Number of N-2 electron functions:             136<br> Number of singly external CSFs:              4668<br> Number of doubly external CSFs:          20667856<br> Total number of CSFs:                    20672525</p>

<p> Length of J-op  integral file:               0.00 MB<br> Length of K-op  integral file:              12.20 MB<br> Length of 3-ext integral record:             0.00 MB</p>
<p> For full I/O caching in triples, increase memory by944233811 words to1744.5 Mword<br>***************************************************************<br>with the following message:<br>***************************************************************<br>
/usr/local/bin/molprop_2008_1_Linux_x86_64_i8.exe, len=49<br>   -master, len=7<br>        s2, len=2<br>     43342, len=5<br>         2, len=1<br>         2, len=1<br>         0, len=1<br>         0, len=1<br>/usr/local/bin/molprop_2008_1_Linux_x86_64_i8.exe, len=49<br>
   -master, len=7<br>        s2, len=2<br>     53998, len=5<br>         2, len=1<br>         2, len=1<br>         1, len=1<br>         1, len=1<br>tmp = /home/sol/pdir//usr/local/bin/molprop_2008_1_Linux_x86_64_i8.exe.p<br>
 Creating: host=s2, user=sol,<br>           file=/usr/local/bin/molprop_2008_1_Linux_x86_64_i8.exe, port=43342<br> Creating: host=s2, user=sol,<br>           file=/usr/local/bin/molprop_2008_1_Linux_x86_64_i8.exe, port=53998<br>
  2: interrupt(1)<br>1:SigIntHandler: interrupt signal was caught: 2<br>1:SigIntHandler: interrupt signal was caught: 2<br>Last System Error Message from Task 1:: Bad file descriptor<br>  1: ARMCI aborting 2 (0x2).<br>  1: ARMCI aborting 2 (0x2).<br>
system error message: Bad file descriptor<br>WaitAll: Child (21964) finished, status=0x100 (exited with code 1).<br>WaitAll: No children or error in wait?<br>*********************************************************************</p>

<p>I would highly appreciate your advice.<br>Thank you</p>
<p>Andrew Mukhanov<br>PhD Student<br>Laboratory of Quantum Chemistry<br>Ivanovo State University of Chemistry and Technology<br>Russia</p>