Hi,

I am doing a frequency with intensities calculation on an Iron complex with four Fe atoms in the unit cell. I am trying to do the ferromagnetic state with HSE06-D3 functional and the POB-tzvp-rev2 basis. I have optimised the cell, copied the optimised cell to fort.34 and copied the fort.9 file of the optimised calculation to fort.20, ready for a frequency calculation with intensities.

The calculation is being run on 24 cores on a single node, with up to 4GBs of memory /core. The run uses intel mpi for interprocess communication.

After reporting the hyperpolarisability and electric susceptibility tensors (Beta and Chi), the program crashes with:

COMPUTING IR TENSOR ALONG DIRECTION X
forrtl: severe (67): input statement requires too much data, unit 2, file /mnt/scratch/chmjke/SpinCrossover/CRYSTAL/HSE06/AFM2/fort.2.pe15

I attach the input file: frequencies.d12
A tar file of the output and fort.34: info.tgz

Any help would be grateful received.
Thanks John