Also I want to add, the control file for the calculation is:
$title
Au25C4
$symmetry c1
$redundant file=coord
$user-defined bonds file=coord
$coord file=coord
$optimize
internal on
redundant on
cartesian off
global off
basis off
$atoms
au 1-13,140-151 \
basis =au def2-TZVP \
ecp =au def2-ecp \
jbas =au def2-TZVP
s 14-22,152-160 \
basis =s def2-TZVP \
jbas =s def2-TZVP
c 23,26,29,32,36,39,42,45,49,52,55,58,62,65,68,71,75,78,81,84,88,91,94,97,101 \
104,107,110,114,117,120,123,127,130,133,136,161,164,167,170,174,177,180,183 \
187,190,193,196,200,203,206,209,213,216,219,222,226,229,232,235,239,242,245 \
248,252,255,258,261,265,268,271,274 \
basis =c def2-TZVP \
jbas =c def2-TZVP
h 24-25,27-28,30-31,33-35,37-38,40-41,43-44,46-48,50-51,53-54,56-57,59-61, \
63-64,66-67,69-70,72-74,76-77,79-80,82-83,85-87,89-90,92-93,95-96,98-100, \
102-103,105-106,108-109,111-113,115-116,118-119,121-122,124-126,128-129, \
131-132,134-135,137-139,162-163,165-166,168-169,171-173,175-176,178-179, \
181-182,184-186,188-189,191-192,194-195,197-199,201-202,204-205,207-208, \
210-212,214-215,217-218,220-221,223-225,227-228,230-231,233-234,236-238, \
240-241,243-244,246-247,249-251,253-254,256-257,259-260,262-264,266-267, \
269-270,272-273,275-277 \
basis =h def2-TZVP \
jbas =h def2-TZVP
$basis file=basis
$ecp file=basis
$scfmo file=mos
$closed shells
a 1-679 ( 2 )
$scfiterlimit 500
$thize 0.10000000E-04
$thime 5
$scfdamp start= 1.000 step= 0.050 min= 0.100
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$dft
functional b-p
gridsize m3
$scfconv 6
$ricore 500
$rij
$jbas file=auxbasis
$rundimensions
natoms=277
nbf(CAO)=5470
nbf(AO)=4870
$last step define
$end
During the run in SLURM script I do ask for 50GB memory, and the Turbomole run, I would have asked;
export PARA_ARCH=SMP
export PARNODES=4
export TURBODIR=/home/software/TURBOMOLE/TURBOMOLE
export PATH=$TURBODIR/scripts:$PATH
export PATH=$TURBODIR/bin/`sysname`:$PATH
As I am running on single node, parallel in 4 cores, so that is why I am using SMP.