
=============================================================================================================================
(u, v)		P_u			|S_uv|^2		Delta G_uv / eV		Delta G^#_uv / eV	% Contrib.
-----------------------------------------------------------------------------------------------------------------------------
(0, 0)		1.000e+00		1.207e-05		-0.500			0.062			14.3
(0, 1)		1.000e+00		6.285e-04		-0.196			0.162			15.8
(0, 2)		1.000e+00		1.014e-01		+0.047			0.274			32.0
(0, 3)		1.000e+00		6.583e-01		+0.129			0.319			36.5
(1, 0)		1.297e-05		3.316e-03		-0.789			0.011			0.4
(1, 1)		1.297e-05		2.156e-02		-0.485			0.066			0.3
(1, 2)		1.297e-05		2.040e-01		-0.242			0.144			0.1
(1, 3)		1.297e-05		7.650e-02		-0.160			0.176			0.0
(2, 0)		2.032e-08		3.419e-01		-0.955			0.001			0.1
(2, 1)		2.032e-08		2.697e-01		-0.651			0.030			0.0
(2, 2)		2.032e-08		1.306e-01		-0.408			0.088			0.0
(2, 3)		2.032e-08		4.395e-02		-0.326			0.114			0.0
(3, 0)		5.657e-10		4.261e-01		-1.047			0.001			0.0
(3, 1)		5.657e-10		3.638e-03		-0.743			0.017			0.0
(3, 2)		5.657e-10		1.216e-01		-0.500			0.062			0.0
(3, 3)		5.657e-10		2.299e-03		-0.418			0.085			0.0
=============================================================================================================================

At 298K, k_tot(H) = 2.34e+08 s^-1
At 298K, k_tot(D) = 8.59e+07 s^-1
At 298K, KIE = 2.72
