# Molcas at IDRIS (Orsay, France)

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Posted by Allouche Alain on October 27, 2000 at 15:17:46:

I am trying to run these data:

&SEWARD &END
Title
Centre Fs
Cristal MgO
Symmetry
XY Y
Square
*Test
Mult
1

Basis Set
O.ECP.Huzinaga.5s6p1d.1s2p1d.6e-NR-AIMP.
O1 2.8639 0. 2.02516 Angstrom
O2 0. 2.8639 2.02516 Angstrom
O3 1.43195 1.43195 0. Angstrom
End of Basis Set

Basis Set
Mg.ECP.Seijo.7s6p1d.1s2p1d.8e-NR-AIMP.
Mg1 1.43195 1.43195 2.02516 Angstrom
Mg2 0. 0. 0. Angstrom
Mg3 2.8639 0. 0. Angstrom
Mg4 0. 2.8639 0. Angstrom
End of Basis Set
End of Input
&SCF &END
Title
Centre Fs
Cristal MgO
Occupied
19 15 11 15
Iterations
50
Disk
0
End of Input
&SLAPAF &END
Cartesian
Constraints
OX1 = Cartesian x O1
OX2 = Cartesian x O2
OX3 = Cartesian x O3
OY1 = Cartesian y O1
OY2 = Cartesian y O2
OY3 = Cartesian y O3
OZ1 = Cartesian z O1
OZ2 = Cartesian z O2
OZ3 = Cartesian z O3
MX1 = Cartesian x MG2
MX2 = Cartesian x MG3
MX3 = Cartesian x MG4
MY1 = Cartesian y MG2
MY2 = Cartesian y MG3
MY3 = Cartesian y MG4
MZ1 = Cartesian z MG2
MZ2 = Cartesian z MG3
MZ3 = Cartesian z MG4
End of Constraints
End of Input

The SCF step works fine but the the slapaf step ends:
Calling history
---------------

last entry: RDRLX
RDRLX called by INIT
INIT called by RDCTL
RDCTL called by RLXCTL
RLXCTL called by SLAPAF
root: SLAPAF

*** (S)-level message RDRLX016 ***

Here is the list of my files

# Liste des fichiers du répertoire temporaire
ls -l
total 1031992
-rw-r----- 1 rams001 ams 855904 Oct 19 08:21 Fs_MgO18_sym_ssq.ComFile
-rw-r----- 1 rams001 ams 0 Oct 19 07:56 Fs_MgO18_sym_ssq.DNSMAT
-rw-r----- 1 rams001 ams 190 Oct 19 07:10 Fs_MgO18_sym_ssq.Extract
-rw-r----- 1 rams001 ams 194584 Oct 19 08:21 Fs_MgO18_sym_ssq.GRADIENT
-rw-r----- 1 rams001 ams 201532 Oct 19 08:53 Fs_MgO18_sym_ssq.InpOrb
-rw-r----- 1 rams001 ams 608512 Oct 19 07:12 Fs_MgO18_sym_ssq.OneInt
-rw-r----- 1 rams001 ams 525353984 Oct 19 07:55 Fs_MgO18_sym_ssq.OrdInt
-rw-r----- 1 rams001 ams 173280 Oct 19 08:21 Fs_MgO18_sym_ssq.Relax
-rw-r----- 1 rams001 ams 194584 Oct 19 08:21 Fs_MgO18_sym_ssq.SODELTA
-rw-r----- 1 rams001 ams 175128 Oct 19 08:21 Fs_MgO18_sym_ssq.SODGRAD
-rw-r----- 1 rams001 ams 175128 Oct 19 08:21 Fs_MgO18_sym_ssq.SOXVEC
-rw-r----- 1 rams001 ams 194584 Oct 19 08:21 Fs_MgO18_sym_ssq.SOYVEC
-rw-r----- 1 rams001 ams 201532 Oct 19 08:21 Fs_MgO18_sym_ssq.ScfOrb
-rw-r----- 1 rams001 ams 0 Oct 19 07:56 Fs_MgO18_sym_ssq.TWOHAM
-rwxr-x--- 1 rams001 ams 914 Oct 19 07:10 molcas

Regards

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