set {
	reference uhf
	maxiter 125
	print_trajectory_xyz_file true
	write_trajectory true
	writer_file_label Psi4Test
	DFT_SPHERICAL_POINTS 590
	DFT_RADIAL_POINTS 70
	DFT_PRUNING_SCHEME TREUTLER
	FAIL_ON_MAXITER FALSE
	CFOUR_SCF_DAMPING 500
	LEVEL_SHIFT 0.5
	DAMPING_PERCENTAGE 20
	DAMPING_CONVERGENCE 1.0e-3
	E_CONVERGENCE 1.0e-6
	D_CONVERGENCE 1.0e-6
}

set_num_threads(16)
memory 64000 mb #memory only needed to speed up analytical frequencies

with open("TACHCr_2xC4.xyz") as f:
	xyz=f.read()

mol1=Molecule.from_string(xyz)
mol1.set_molecular_charge(1)
mol1.set_multiplicity(4)
activate(mol1)
optimize('b3lyp-d3/def2-svp')
mol1.print_out()
print("*******Geometry Optimization Done******")
#is there any way for frequency calc to update percentage done?
scf_e,scf_wfn=frequencies('b3lyp-d3/def2-svp', return_wfn=True)
print("*******Analytical Frequency Done******")
energy('M06-D3/def2-TZVP')