Atome

q (N + 1)

q (N)

q (N − 1)

f⁺

f⁻

s⁺

s⁻

C(1)

−0.338637

−0.187616

−0.175021

−0.151021

−0.012595

−0.0546696

−0.00455939

C(2)

0.002553

0.088528

0.143827

−0.085975

−0.055299

−0.03112295

−0.02001824

C(3)

−0.164989

−0.034904

0.140229

−0.130085

−0.175133

−0.04709077

−0.06339815

C(3)

0.427062

0.492693

0.23178

−0.065631

0.260913

−0.02375842

0.09445051

C(5)

−0.382785

−0.441561

−0.331454

0.058776

−0.110107

0.02127691

−0.03985873

N(6)

−0.245746

−0.15164

0.058781

−0.094106

−0.210421

−0.03406637

−0.0761724

C(11)

0.052124

0.176383

0.177515

−0.124259

−0.001132

−0.04498176

−0.00040978

O(12)

−0.653813

−0.550277

−0.285117

−0.103536

−0.26516

−0.03748003

−0.09598792

N(13)

−0.583542

−0.555658

−0.49591

−0.027884

−0.059748

−0.01009401

−0.02162878