Atomic Forces and Geometry Optimizaiton

What this tutorial is about

In this tutorial we will learn how to compute the excited state atomic forces of a molecular structure and how to use these to perform geometry optimization. Let’s start by importing the relevant modules

from pyxtp import xtp
from ase.io import write
from ase.build import molecule
from ase.optimize import QuasiNewton

Define the molecular structure

We define here a CO molecule and rattle the atomic positions to make the calculation more intersting.

atoms = molecule('CO')
atoms.rattle()

Configure the xtp calculator

We now define the xtp calculator and configure it to target particular forces. We can select which forces we want to compute with the method .select_force() of the calculator. We can choose to target different forces : * energy='energy' : DFT total energy * energy='singlets': BSE singlet energy * energy='triplets': BSE triplet energy * energy='qp': Quasi particile energy

For singlets, triplets and qp one can also specify which particular level to target to compute the forces. For example energy='singlets', level=0 will target the lowest lying singlet state.

# instantiate the calculator
calc = xtp(nthreads=2)

# select the force we want to use
calc.select_force(energy='singlets', level=0, dynamic=False)

# this allows to change all options
# calc.options.dftpackage.functional = 'PBE'
calc.options.dftpackage.basisset = 'def2-svp'
calc.options.dftpackage.auxbasisset = 'aux-def2-svp'

# set up the logger
calc.options.logging_file = 'CO_forces.log'

# set the calculator
atoms.calc = calc

Compute the forces

If you are simply interested in computing the forces, they can easily be accessed through the .get_forces() method

atoms.get_forces()

 Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
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... ... Writing output to CO_summary.xml

array([[-2.68871609e-04,  2.63021391e-05,  3.15593105e-01],
       [ 2.68871979e-04, -2.63027147e-05, -3.15593106e-01]])

Geometry optimization

Geometry optimization can be run by leveraging the intrinsic ASE capabilities. We can fir example use the Quasi Newton method implemented in ASE to relaxr the molecular structre in the excited states we have just specify

dyn = QuasiNewton(atoms, trajectory='test.traj')
dyn.run(fmax=0.01)
write('final.xyz', atoms)

 Using 2 threads
... ... Reading structure from CO.xyz
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... ... Writing output to CO_summary.xml                Step[ FC]     Time          Energy          fmax
BFGSLineSearch:    0[  0] 05:17:28     -113.101116        0.3156
 Using 2 threads
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... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xmlBFGSLineSearch:    1[ 28] 05:39:26     -113.101116        0.1018
 Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xmlBFGSLineSearch:    2[ 31] 05:42:00     -113.101116        0.1018
 Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xmlBFGSLineSearch:    3[ 32] 05:42:51     -113.101116        0.1018
 Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xmlBFGSLineSearch:    4[ 35] 05:45:24     -113.101116        0.1018
 Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xmlBFGSLineSearch:    5[ 39] 05:48:45     -113.101201        0.0983
 Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xml Using 2 threads
... ... Reading structure from CO.xyz
... ... Saving data to CO.orb
... ... Writing output to CO_summary.xmlBFGSLineSearch:    6[ 40] 05:49:34     -113.102309        0.0092