From owner-chemistry[ AT ]ccl.net Wed Oct 11 03:42:00 2023
From: "POONAM SANDIP PARKAR poonamparkar72++gmail.com" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL: Query regarding optimization using ORCA software
Message-Id: <-55021-231011034004-16135-U5H72fiM1rY00ikgmqaVWg!=!server.ccl.net>
X-Original-From: "POONAM SANDIP PARKAR" <poonamparkar72-.-gmail.com>
Date: Wed, 11 Oct 2023 03:40:02 -0400


Sent to CCL by: "POONAM SANDIP PARKAR" [poonamparkar72(a)gmail.com]
I am trying to do optimization of my system containing 21 atoms but I am 
getting following error:
"Organizing shell pair data ... [file orca_tools/Tool-Parallel/pal3.cpp, line 
822, Process 0]: Error TPAL_WinContD::Dump - Failed to store data"

Please help me to resolve this error

Input is as follows:

# avogadro generated ORCA input file
# Basic Mode
#
! wB97X-D3 Opt 6-311++g(d,p) NumFreq

%MaxCore 20000

%geom
maxIter 2000
end

%scf
maxIter 6000
end

%pal
nprocs 30
end