Atom

q k ( N + 1 )

q k ( N )

q k ( N 1 )

f k +

f k

s k +

s k

1C

0.426

0.475

0.525

−0.049

−0.050

−0.019

−0.020

2C

0.223

0.231

0.261

−0.008

−0.030

−0.003

−0.012

3N

−0.597

−0.508

−0.595

−0.089

0.087

−0.035

0.034

4C

0.770

0.789

0.808

−0.019

−0.019

−0.008

−0.008

5O

−0.583

−0.528

−0.450

−0.055

−0.078

−0.022

−0.031

6N

−0.578

−0.591

−0.594

0.013

0.003

0.005

0.001

7C

−0.151

−0.171

−0.187

0.020

0.016

0.008

0.006

11C

0.552

0.655

0.682

−0.103

−0.027

−0.041

−0.011

12O

−0.609

−0.542

−0.488

−0.067

−0.054

−0.027

−0.021

13N

−0.522

−0.506

−0.537

−0.016

0.031

−0.006

0.012

14C

0.208

0.286

0.323

−0.078

−0.037

−0.031

−0.015

15N

−0.551

−0.525

−0.484

−0.026

−0.041

−0.010

−0.016

16C

−0.051

−0.097

−0.086

0.046

−0.011

0.018

−0.004

19C

−0.324

−0.322

−0.401

−0.002

0.079

−0.001

0.031

22S

0.039

0.111

0.293

−0.072

−0.182

−0.029

−0.072

23C

−0.146

−0.136

−0.117

−0.010

−0.019

−0.004

−0.008

24C

−0.094

−0.082

−0.083

−0.012

0.001

−0.005

0.000

25C

−0.093

−0.084

−0.085

−0.009

0.001

−0.004

0.000

26C

−0.080

−0.077

−0.069

−0.003

−0.008

−0.001

−0.003

28C

−0.082

−0.078

−0.069

−0.004

−0.009

−0.002

−0.004

30C

−0.118

0.085

−0.069

−0.203

0.154

−0.080

0.061

34C

−0.163

−0.177

−0.196

0.014

0.019

0.006

0.008