TABLE IV.

Parameters of the TU_CC model. The partial charges q₀ and charge flows dq are in atomic units. The displacements v_x, v_y, and v_z are in the unit of the vibrational amplitude, 0.033 98 Å.

Atom	q0	dq	vx	vy	vz
N1	−0.174 56	−0.014 46	0.045	−0.212	0
C2	0.167 97	0.002 54	0.146	0.111	0
N3	−0.200 21	0.002 14	0.007	−0.076	0
C4	0.410 82	−0.001 90	−0.026	−0.062	0
O4	−0.342 61	0.000 12	0.027	0.110	0
C5	−0.175 35	0.000 56	−0.086	−0.473	0
C6	0.313 94	0.011 00	−0.164	0.581	0