NFN B3LYP/3-21G*

HF

DFT

Polarizability

αxx

−155.47

−152.78

αxy

−0.1832

0.7354

αyy

−138.14

−135.77

αyz

−1.8238

−1.6824

αzz

−142.18

−139.05

αxz

−0.2229

−0.2637

<α>

−145.248

−142.531

∆α

16.3888

15.9228

Hyperpolarizability

βxxx

−477.81

−436.029

βxxy

5.3589

5.6610

βxyy

−102.195

−96.058

βyyy

68.40

59.6920

βxxz

−6.2840

−6.8692

βxyz

−0.2452

−0.4498

βyyz

8.6440

7.9138

βxzz

−48.076

−40.999

βyzz

−7.7217

−8.3533

βzzz

3.5169

2.4564

βTotal

631.570

575.924