WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	N(2)
Symmetry	OH
Basis	6-311+G(2d,p)
UB3LYP Energy	-54.499446716 Hartree
Dipole Moment	0.0000 Debye
Server	class (33750)
CPU time	1.8 sec

Atom	Symbol	Charge
1	N	-0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	1	α	-14.46221
2	-	1	α	-0.77514
3	-	1	α	-0.36519
4	-	1	α	-0.30062
5	-	0	α	-0.22939
6	A1G	0	α	0.05679
7	-	0	α	0.10307
8	-	0	α	0.10921
9	-	0	α	0.11048
10	-	0	α	0.71654
11	-	0	α	0.73719
12	-	0	α	0.75102
13	-	0	α	0.89262
14	T2G	0	α	0.9477
15	-	0	α	0.95331
16	T2G	0	α	0.97838
17	T2G	0	α	0.98171
18	-	0	α	0.99542
19	T1U	0	α	3.6426
20	T1U	0	α	3.67031
21	T1U	0	α	3.69869
22	T2G	0	α	4.58626
23	-	0	α	4.596
24	T2G	0	α	4.62463
25	T2G	0	α	4.64068
26	-	0	α	4.65833
27	A1G	0	α	35.05413
28	A1G	1	β	-14.44128
29	-	1	β	-0.70548
30	-	1	β	-0.27911
31	-	0	β	-0.20752
32	-	0	β	-0.1492
33	A1G	0	β	0.06283
34	-	0	β	0.11089
35	-	0	β	0.11335
36	-	0	β	0.12417
37	-	0	β	0.74798
38	-	0	β	0.76051
39	-	0	β	0.78476
40	-	0	β	0.92334
41	T2G	0	β	0.98665
42	-	0	β	0.98789
43	T2G	0	β	0.99992
44	T2G	0	β	1.0214
45	-	0	β	1.02775
46	T1U	0	β	3.68662
47	T1U	0	β	3.71613
48	T1U	0	β	3.74312
49	T2G	0	β	4.65128
50	-	0	β	4.66056
51	T2G	0	β	4.68861
52	T2G	0	β	4.70719
53	-	0	β	4.7246
54	A1G	0	β	35.07601
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	-0.50000

Atom	Symbol	Charge
1	N	0.50000

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	N1 Cor(1S)	0.999999630	-	-14.457885644
2	N1 Val(2S)	0.999495376	-	-0.778487250
3	N1 Ryd(3S)	0.000112556	-	0.362153263
4	N1 Ryd(4S)	0.000000048	-	13.069467174
5	N1 Ryd(5S)	0.000000000	-	22.573384486
6	N1 Val(2p)	0.999945675	-	-0.300589014
7	N1 Ryd(3p)	0.000054177	-	0.234628163
8	N1 Ryd(5p)	0.000000149	-	2.179838933
9	N1 Ryd(4p)	-0.000000000	-	2.144418504
10	N1 Val(2p)	0.000000000	-	-0.228255438
11	N1 Ryd(3p)	0.000000000	-	0.230481619
12	N1 Ryd(5p)	0.000000000	-	2.164867185
13	N1 Ryd(4p)	0.000000000	-	2.121493706
14	N1 Val(2p)	0.998662970	-	-0.364416058
15	N1 Ryd(3p)	0.001337014	-	0.212314142
16	N1 Ryd(5p)	0.000000016	-	2.131188784
17	N1 Ryd(4p)	0.000000000	-	2.117938459
18	N1 Ryd(3d)	0.000000000	-	1.347359960
19	N1 Ryd(4d)	0.000000000	-	4.275029269
20	N1 Ryd(3d)	0.000000000	-	1.337770420
21	N1 Ryd(4d)	0.000000000	-	4.265239753
22	N1 Ryd(3d)	0.000000000	-	1.304959703
23	N1 Ryd(4d)	0.000000000	-	4.229001875
24	N1 Ryd(3d)	0.000105829	-	1.356244173
25	N1 Ryd(4d)	0.000001936	-	4.287018452
26	N1 Ryd(3d)	0.000283408	-	1.315649565
27	N1 Ryd(4d)	0.000001217	-	4.241700148

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)N1 s(100.00%)	0.999999630	α	-14.457885644
2	LP(1)N1 s(99.96%)p0.00(0.00%)d0.00(0.04%)	1.000000000	α	-0.779457452
3	LP(2)N1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.300617543
4	LP(3)N1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.365188028
5	LP*(4)N1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000010	α	0.362282272
6	RY*(1)N1 s(100.00%)	0.000000048	α	13.069467169
7	RY*(2)N1 s(100.00%)	0.000000000	α	22.573384486
8	RY*(3)N1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.234657163
9	RY*(4)N1 s(0.00%)p1.00(100.00%)	-0.000000000	α	2.179838462
10	RY*(5)N1 s(0.00%)p1.00(100.00%)	-0.000000000	α	2.144418504
11	RY*(6)N1 s(0.00%)p1.00(100.00%)	0.000000000	α	-0.228255438
12	RY*(7)N1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.230481619
13	RY*(8)N1 s(0.00%)p1.00(100.00%)	0.000000000	α	2.164867185
14	RY*(9)N1 s(0.00%)p1.00(100.00%)	0.000000000	α	2.121493706
15	RY*(10)N1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.213087304
16	RY*(11)N1 s(0.00%)p1.00(100.00%)	0.000000000	α	2.131187592
17	RY*(12)N1 s(0.00%)p1.00(100.00%)	0.000000000	α	2.117938459
18	RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.347359960
19	RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	4.275029269
20	RY*(15)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.337770420
21	RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	4.265239753
22	RY*(17)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.304959703
23	RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	4.229001875
24	RY*(19)N1 s(0.01%)p0.00(0.00%)d99.99(99.99%)	0.000000070	α	1.356469039
25	RY*(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000004	α	4.286997192
26	RY*(21)N1 s(0.03%)p0.00(0.00%)d99.99(99.97%)	0.000000006	α	1.316246289
27	RY*(22)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000231	α	4.241741016
28	CR(1)N1 s(100.00%)	0.999999653	β	-14.437389301
29	LP(1)N1 s(99.96%)p0.00(0.00%)d0.00(0.04%)	1.000000000	β	-0.709367710
30	LP(2)N1 s(0.00%)p1.00(100.00%)	1.000000000	β	-0.279114586
31	LP(3)N1 s(0.00%)p1.00(100.00%)	0.000000010	β	0.387873183
32	LP*(4)N1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000048	β	13.084161359
33	RY*(1)N1 s(100.00%)	-0.000000000	β	22.592166984
34	RY*(2)N1 s(100.00%)	-0.000000000	β	0.241122185
35	RY*(3)N1 s(0.00%)p1.00(100.00%)	-0.000000000	β	2.195683565
36	RY*(4)N1 s(0.00%)p1.00(100.00%)	0.000000000	β	2.150718678
37	RY*(5)N1 s(0.00%)p1.00(100.00%)	0.000000000	β	-0.205292623
38	RY*(6)N1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.237315693
39	RY*(7)N1 s(0.00%)p1.00(100.00%)	0.000000000	β	2.179697257
40	RY*(8)N1 s(0.00%)p1.00(100.00%)	0.000000000	β	2.128708778
41	RY*(9)N1 s(0.00%)p1.00(100.00%)	0.000000000	β	-0.142524460
42	RY*(10)N1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.260450234
43	RY*(11)N1 s(0.00%)p1.00(100.00%)	0.000000000	β	2.228282085
44	RY*(12)N1 s(0.00%)p1.00(100.00%)	0.000000000	β	2.156637605
45	RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.354987141
46	RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	4.282940149
47	RY*(15)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.398429377
48	RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	4.330167356
49	RY*(17)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.378287624
50	RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	4.310242794
51	RY*(19)N1 s(0.01%)p0.00(0.00%)d99.99(99.99%)	0.000000058	β	1.364858700
52	RY*(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000007	β	4.295813683
53	RY*(21)N1 s(0.03%)p0.00(0.00%)d99.99(99.97%)	0.000000004	β	1.402163690
54	RY*(22)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000219	β	4.335949638

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)N1	235	0.999999630	α	-14.457885644
2	LP(1)N1	236	1.000000000	α	-0.779457452
3	LP(2)N1	237	1.000000000	α	-0.300617543
4	LP(3)N1	238	1.000000000	α	-0.365188028
5	LP*(4)N1	239	0.000000010	α	0.362282272
6	RY*(1)N1	240	0.000000048	α	13.069467169
7	RY*(2)N1	241	0.000000000	α	22.573384486
8	RY*(3)N1	242	0.000000000	α	0.234657163
9	RY*(4)N1	243	-0.000000000	α	2.179838462
10	RY*(5)N1	244	-0.000000000	α	2.144418504
11	RY*(6)N1	245	0.000000000	α	-0.228255438
12	RY*(7)N1	246	0.000000000	α	0.230481619
13	RY*(8)N1	247	0.000000000	α	2.164867185
14	RY*(9)N1	248	0.000000000	α	2.121493706
15	RY*(10)N1	249	-0.000000000	α	0.213087304
16	RY*(11)N1	250	0.000000000	α	2.131187592
17	RY*(12)N1	251	0.000000000	α	2.117938459
18	RY*(13)N1	252	0.000000000	α	1.347359960
19	RY*(14)N1	253	0.000000000	α	4.275029269
20	RY*(15)N1	254	0.000000000	α	1.337770420
21	RY*(16)N1	255	0.000000000	α	4.265239753
22	RY*(17)N1	256	0.000000000	α	1.304959703
23	RY*(18)N1	257	0.000000000	α	4.229001875
24	RY*(19)N1	258	0.000000070	α	1.356469039
25	RY*(20)N1	259	0.000000004	α	4.286997192
26	RY*(21)N1	260	0.000000006	α	1.316246289
27	RY*(22)N1	261	0.000000231	α	4.241741016
28	CR(1)N1	262	0.999999652	β	-14.437389293
29	LP(1)N1	263	0.999999999	β	-0.709367709
30	LP(2)N1	264	1.000000000	β	-0.279114586
31	LP(3)N1	265	0.000000010	β	0.387873183
32	LP*(4)N1	266	0.000000048	β	13.084161359
33	RY*(1)N1	267	-0.000000000	β	22.592166984
34	RY*(2)N1	268	-0.000000000	β	0.241122185
35	RY*(3)N1	269	-0.000000000	β	2.195683565
36	RY*(4)N1	270	0.000000000	β	2.150718678
37	RY*(5)N1	271	0.000000000	β	-0.205292623
38	RY*(6)N1	272	0.000000000	β	0.237315693
39	RY*(7)N1	273	0.000000000	β	2.179697257
40	RY*(8)N1	274	0.000000000	β	2.128708778
41	RY*(9)N1	275	0.000000000	β	-0.142524460
42	RY*(10)N1	276	0.000000000	β	0.260450234
43	RY*(11)N1	277	0.000000000	β	2.228282085
44	RY*(12)N1	278	0.000000000	β	2.156637605
45	RY*(13)N1	279	0.000000000	β	1.354987141
46	RY*(14)N1	280	0.000000000	β	4.282940149
47	RY*(15)N1	281	0.000000000	β	1.398429377
48	RY*(16)N1	282	0.000000000	β	4.330167356
49	RY*(17)N1	283	0.000000000	β	1.378287624
50	RY*(18)N1	284	0.000000000	β	4.310242794
51	RY*(19)N1	285	0.000000058	β	1.364858700
52	RY*(20)N1	286	0.000000007	β	4.295813683
53	RY*(21)N1	287	0.000000004	β	1.402163690
54	RY*(22)N1	288	0.000000219	β	4.335949638

THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900)