Problem during simple optimization and frequency calculation

[Kalpa08]

Dear Sharc-md Developers
I was doing a simple optimization and frequency calculation using sharc & OpenMolcas given in the very first tutorial of sharc-md software where at first it creates one OpenMolcas input file for the calculation. After running the calculation I have encountered the following problems in the output file.

......................................................................................................................................
.
.

        Nuclear Potential Energy         664071.22654459 au

--- Stop Module: gateway at Tue Apr 18 14:30:16 2023 /rc=RC_ALL_IS_WELL ---
*** files: xmldump
saved to directory /home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq
--- Module gateway spent 5 seconds ---

COPY -FORCE SingletOrbitals.RasOrb INPORB

--- Start Module: seward at Tue Apr 18 14:30:16 2023 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                          &SEWARD

                   only a single process is used, running in SERIAL mode
                   available to each process: 2.0 GB of memory, 1 thread?
                                         pid: 44183

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

           SEWARD will generate:
              Multipole Moment integrals up to order  2
              Kinetic Energy integrals
              Nuclear Attraction integrals (point charge)
              One-Electron Hamiltonian integrals
              Velocity integrals
              Orbital angular momentum around ( 0.0000  0.0000  0.0000 )
              Velocity quadrupole around ( 0.0000  0.0000  0.0000 )
              Two-Electron Repulsion integrals

Title:
Molcas-Opt

               Integrals are discarded if absolute value <: 0.10E-13
               Integral cutoff threshold is set to       <: 0.10E-15

        Nuclear Potential Energy         664071.22654459 au


  Basis set specifications :
  Symmetry species         a
  Basis functions           48

mVirt /= nVirt
mVirt,nVirt= 0 23
[ process 0]: xquit (rc = 128): INTERNAL_ERROR

Program aborted. Backtrace:
#0 0x663301 in ???
#1 0x53bf9d in ???
#2 0x420af7 in ???
#3 0x41e9cd in ???
#4 0x41c5a2 in ???
#5 0x406e6e in ???
#6 0x4061d0 in ???
#7 0x2b391dc74494 in ???
#8 0x40620a in ???
#9 0xffffffffffffffff in ???
--- Stop Module: seward at Tue Apr 18 14:30:22 2023 /rc=-6 ---
*** files: MOLCAS.guessorb.h5
saved to directory /home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq
--- Module seward spent 6 seconds ---

END DO

.########################.
.# Non-zero return code #.
.########################.

Timing: Wall=11.40 User=1.54 System=0.97

---

Can anyone please tell me what could be the problem

Here I am giving you the Molcas.input file and the run script to run the job.

** MOLCAS.input generated by molcas_input.py Version 2.1

&GATEWAY
COORD
6

C1 -0.000020868 -0.000036233 -0.000000000
H2 -0.000021817 0.000026509 -0.000000000
H3 0.000033877 -0.000005569 0.000000000
N4 0.000033189 0.000057624 -0.000000000
H5 -0.000056178 0.000004170 -0.000000000
H6 0.000031798 -0.000046500 0.000000000
GROUP = nosym
TITLE = Molcas-Opt
BASIS = cc-pVDZ

** ================ Optimization ================

COPY FORCE SingletOrbitals.RasOrb INPORB

DO WHILE

&SEWARD

&RASSCF
SPIN = 1
NACTEL = 6,0,0
INACT = 5
RAS2 = 4
CIROOT = 4,4,1
LUMORB
RLXROOT = 1

&SLAPAF

ENDDO

** ================ Frequencies ================

&MCKINLEY

• Infos:
  

• kalpa.bhu at login2.iitbhu.ac.in
  

• Date: 2023-04-15 18:58:55.437271
  

• Current directory: /home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq
  

---

Script:

#!/bin/bash
#SBATCH -N 1
#SBATCH --ntasks-per-node=1
#SBATCH --error=job.%J.err
#SBATCH --time=6:00:00
#$ -N MCASOpt_Fr
#$ -S /bin/bash
#$ -cwd

module load netcdf/4.4.1.1/intel
module load intel/2019.5.281
module load conda-python/3.7
module load hdf5-1.12.0
. /home/apps/spack/share/spack/setup-env.sh
spack load intel-oneapi-mkl@2021.3.0
module load mpich/3.3.2
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/kalpa.bhu/slurm-library:/usr/lib64

PRIMARY_DIR=/home/kalpa.bhu/CALC/sharc/tutorial/Opt_Freq
SCRATCH_DIR=/scratch/kalpa.bhu/SHARC_SCRATCH/WORK

export MOLCAS=/home/kalpa.bhu/SOFTWARES/parallel_openmolcas/OpenMolcas/build
export MOLCASMEM=500
export MOLCASDISK=0
export MOLCASRAMD=0
export MOLCAS_MOLDEN=ON

#export MOLCAS_CPUS=1
#export OMP_NUM_THREADS=1

export Project="MOLCAS"
export HomeDir=$PRIMARY_DIR
export CurrDir=$PRIMARY_DIR
export WorkDir=$SCRATCH_DIR/$Project/
ln -sf $WorkDir $CurrDir/WORK

cd $HomeDir
mkdir -p $WorkDir

cp $HomeDir/SingletOrbitals.RasOrb $WorkDir

$MOLCAS/bin/pymolcas MOLCAS.input &> $CurrDir/MOLCAS.log

cp $WorkDir/SingletOrbitals.* $HomeDir
#mkdir -p $HomeDir/TRD/
#cp $WorkDir/TRD2_* $HomeDir/TRD/

rm -r $SCRATCH_DIR

[Kalpa08]