WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	N2
Symmetry	D*H
Basis	6-311+G(2d,p)
RB3LYP Energy	-109.563480962 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331780)
CPU time	1.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	60.5856765	2.02092063637
c	60.5856765	2.02092063637

Atom	Symbol	Charge
1	N	0.000000
2	N	0.000000

Display Range		- / 54
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-14.42178 Hartree
2	SGU	2	-14.41995 Hartree
3	SGG	2	-1.14036 Hartree
4	SGU	2	-0.55967 Hartree
5	PIU	2	-0.47676 Hartree
6	PIU	2	-0.47676 Hartree
7	SGG	2	-0.44175 Hartree
8	PIG	0	-0.03512 Hartree
9	PIG	0	-0.03512 Hartree
10	SGG	0	0.06314 Hartree
11	SGU	0	0.07837 Hartree
12	PIU	0	0.09117 Hartree
13	PIU	0	0.09117 Hartree
14	SGG	0	0.14142 Hartree
15	PIG	0	0.17226 Hartree
16	PIG	0	0.17226 Hartree
17	SGU	0	0.25914 Hartree
18	SGU	0	0.49444 Hartree
19	SGG	0	0.66229 Hartree
20	PIU	0	0.69684 Hartree
21	PIU	0	0.69684 Hartree
22	PIG	0	0.80096 Hartree
23	PIG	0	0.80096 Hartree
24	DLTG	0	0.80741 Hartree
25	DLTG	0	0.80741 Hartree
26	SGU	0	0.84868 Hartree
27	SGG	0	0.86907 Hartree
28	PIU	0	1.08217 Hartree
29	PIU	0	1.08217 Hartree
30	SGU	0	1.18803 Hartree
31	DLTU	0	1.23672 Hartree
32	DLTU	0	1.23673 Hartree
33	PIG	0	1.74929 Hartree
34	PIG	0	1.74929 Hartree
35	SGG	0	1.81635 Hartree
36	SGU	0	1.99425 Hartree
37	PIU	0	3.64732 Hartree
38	PIU	0	3.64732 Hartree
39	PIG	0	3.92729 Hartree
40	PIG	0	3.92729 Hartree
41	SGG	0	3.99870 Hartree
42	PIU	0	4.34151 Hartree
43	PIU	0	4.34151 Hartree
44	SGG	0	4.35867 Hartree
45	DLTG	0	4.58513 Hartree
46	DLTG	0	4.58514 Hartree
47	SGU	0	4.64547 Hartree
48	DLTU	0	4.75104 Hartree
49	DLTU	0	4.75105 Hartree
50	PIG	0	5.23280 Hartree
51	PIG	0	5.23280 Hartree
52	SGU	0	6.21977 Hartree
53	SGG	0	35.08790 Hartree
54	SGU	0	36.01043 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	0.00000
2	N	0.00000

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999992404	-14.420327820 Hartree
2	N1 Val(2s)	1.611827699	-0.484244725 Hartree
3	N1 Ryd(3s)	0.028563024	1.548368434 Hartree
4	N1 Ryd(4s)	0.000055882	9.132107181 Hartree
5	N1 Ryd(5s)	0.000000060	20.780101135 Hartree
6	N1 Val(2p)	0.995289660	-0.231410422 Hartree
7	N1 Ryd(3p)	0.000030028	0.882419961 Hartree
8	N1 Ryd(4p)	0.000016891	1.832706628 Hartree
9	N1 Ryd(5p)	0.000001308	1.979156446 Hartree
10	N1 Val(2p)	0.995289660	-0.231410422 Hartree
11	N1 Ryd(3p)	0.000030028	0.882419961 Hartree
12	N1 Ryd(4p)	0.000016891	1.832706628 Hartree
13	N1 Ryd(5p)	0.000001308	1.979156446 Hartree
14	N1 Val(2p)	1.346041739	-0.168684061 Hartree
15	N1 Ryd(3p)	0.005924323	0.995811191 Hartree
16	N1 Ryd(5p)	0.000061027	3.482308518 Hartree
17	N1 Ryd(4p)	0.000069673	5.914322033 Hartree
18	N1 Ryd(3d)	0.000000000	1.510686298 Hartree
19	N1 Ryd(4d)	0.000000000	4.179468705 Hartree
20	N1 Ryd(3d)	0.004657721	1.953805891 Hartree
21	N1 Ryd(4d)	0.000004393	4.198178416 Hartree
22	N1 Ryd(3d)	0.004657721	1.953805891 Hartree
23	N1 Ryd(4d)	0.000004393	4.198178416 Hartree
24	N1 Ryd(4d)	0.000000000	1.510688211 Hartree
25	N1 Ryd(3d)	0.000000000	4.179475587 Hartree
26	N1 Ryd(3d)	0.007426525	2.573972757 Hartree
27	N1 Ryd(4d)	0.000037643	4.522554348 Hartree
28	N2 Cor(1s)	1.999992404	-14.420327820 Hartree
29	N2 Val(2s)	1.611827699	-0.484244725 Hartree
30	N2 Ryd(3s)	0.028563024	1.548368438 Hartree
31	N2 Ryd(4s)	0.000055882	9.132107190 Hartree
32	N2 Ryd(5s)	0.000000060	20.780101135 Hartree
33	N2 Val(2p)	0.995289660	-0.231410422 Hartree
34	N2 Ryd(3p)	0.000030028	0.882419961 Hartree
35	N2 Ryd(4p)	0.000016891	1.832706632 Hartree
36	N2 Ryd(5p)	0.000001308	1.979156442 Hartree
37	N2 Val(2p)	0.995289660	-0.231410422 Hartree
38	N2 Ryd(3p)	0.000030028	0.882419961 Hartree
39	N2 Ryd(4p)	0.000016891	1.832706632 Hartree
40	N2 Ryd(5p)	0.000001308	1.979156442 Hartree
41	N2 Val(2p)	1.346041739	-0.168684061 Hartree
42	N2 Ryd(3p)	0.005924323	0.995811191 Hartree
43	N2 Ryd(5p)	0.000061027	3.482308516 Hartree
44	N2 Ryd(4p)	0.000069673	5.914322035 Hartree
45	N2 Ryd(3d)	0.000000000	1.510686298 Hartree
46	N2 Ryd(4d)	0.000000000	4.179468705 Hartree
47	N2 Ryd(3d)	0.004657721	1.953805891 Hartree
48	N2 Ryd(4d)	0.000004393	4.198178416 Hartree
49	N2 Ryd(3d)	0.004657721	1.953805891 Hartree
50	N2 Ryd(4d)	0.000004393	4.198178416 Hartree
51	N2 Ryd(3d)	0.000000000	1.510688211 Hartree
52	N2 Ryd(4d)	0.000000000	4.179475587 Hartree
53	N2 Ryd(3d)	0.007426525	2.573972757 Hartree
54	N2 Ryd(4d)	0.000037643	4.522554348 Hartree

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999992404	-14.420327820 Hartree
2	CR(1)N2 s(100.00%)	1.999992404	-14.420327820 Hartree
3	LP(1)N1 s(62.37%)p0.60(37.53%)d0.00(0.10%)	1.992477717	-0.527474070 Hartree
4	LP(1)N2 s(62.37%)p0.60(37.53%)d0.00(0.10%)	1.992477717	-0.527474070 Hartree
5	BD(1)N1(N2) 1s(39.30%)p1.53(60.17%)d0.01(0.54%)	1.000000126	-0.056328897 Hartree
6	BD(1)N2(N1) 2s(39.30%)p1.53(60.17%)d0.01(0.54%)	1.000000126	-0.056328897 Hartree
7	BD(2)N1(N2) 1s(0.00%)p1.00(99.53%)d0.00(0.47%)	1.000000000	-0.229523693 Hartree
8	BD(2)N2(N1) 2s(0.00%)p1.00(99.53%)d0.00(0.47%)	1.000000000	-0.229523693 Hartree
9	BD(3)N1(N2) 1s(0.00%)p1.00(99.53%)d0.00(0.47%)	1.000000000	-0.229523693 Hartree
10	BD(3)N2(N1) 2s(0.00%)p1.00(99.53%)d0.00(0.47%)	1.000000000	-0.229523693 Hartree
11	RY(1)N1 s(62.51%)p0.58(36.27%)d0.02(1.23%)	0.007523432	1.701575976 Hartree
12	RY(2)N1 s(8.54%)p4.73(40.40%)d5.98(51.06%)	0.000004743	2.956120458 Hartree
13	RY(3)N1 s(18.02%)p2.79(50.27%)d1.76(31.71%)	0.000001579	3.924535904 Hartree
14	RY(4)N1 s(90.84%)p0.02(2.22%)d0.08(6.93%)	0.000000000	10.922450664 Hartree
15	RY(5)N1 s(95.76%)p0.03(3.18%)d0.01(1.05%)	0.000000000	14.563288923 Hartree
16	RY(6)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.883295291 Hartree
17	RY(7)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.832663880 Hartree
18	RY(8)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.979151244 Hartree
19	RY(9)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.883295291 Hartree
20	RY(10)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.832663880 Hartree
21	RY(11)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.979151244 Hartree
22	RY(12)N1 s(0.46%)p99.99(59.67%)d87.51(39.88%)	0.000000000	3.104749367 Hartree
23	RY(13)N1 s(9.96%)p7.91(78.80%)d1.13(11.24%)	0.000000000	5.423350417 Hartree
24	RY(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.510686298 Hartree
25	RY(15)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.179468705 Hartree
26	RY(16)N1 s(0.00%)p1.00(0.47%)d99.99(99.53%)	0.000000000	1.950853313 Hartree
27	RY(17)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.198416887 Hartree
28	RY(18)N1 s(0.00%)p1.00(0.47%)d99.99(99.53%)	0.000000000	1.950853313 Hartree
29	RY(19)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.198416887 Hartree
30	RY(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.510688211 Hartree
31	RY(21)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.179475587 Hartree
32	RY(22)N1 s(12.24%)p2.57(31.50%)d4.60(56.26%)	0.000000000	6.284348068 Hartree
33	RY(1)N2 s(62.51%)p0.58(36.27%)d0.02(1.23%)	0.007523432	1.701575977 Hartree
34	RY(2)N2 s(8.54%)p4.73(40.40%)d5.98(51.06%)	0.000004743	2.956120484 Hartree
35	RY(3)N2 s(18.02%)p2.79(50.27%)d1.76(31.71%)	0.000001579	3.924535887 Hartree
36	RY(4)N2 s(97.36%)p0.03(2.50%)d0.00(0.14%)	0.000000000	12.342623386 Hartree
37	RY(5)N2 s(96.15%)p0.03(2.68%)d0.01(1.17%)	0.000000000	17.705476740 Hartree
38	RY(6)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.883295291 Hartree
39	RY(7)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.832663884 Hartree
40	RY(8)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.979151240 Hartree
41	RY(9)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.883295291 Hartree
42	RY(10)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.832663884 Hartree
43	RY(11)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.979151240 Hartree
44	RY(12)N2 s(7.96%)p9.83(78.24%)d1.73(13.79%)	0.000000000	2.509891271 Hartree
45	RY(13)N2 s(3.39%)p12.74(43.17%)d15.76(53.44%)	0.000000000	4.540854905 Hartree
46	RY(14)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.510686298 Hartree
47	RY(15)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.179468705 Hartree
48	RY(16)N2 s(0.00%)p1.00(0.47%)d99.99(99.53%)	0.000000000	1.950853313 Hartree
49	RY(17)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.198416887 Hartree
50	RY(18)N2 s(0.00%)p1.00(0.47%)d99.99(99.53%)	0.000000000	1.950853313 Hartree
51	RY(19)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.198416887 Hartree
52	RY(20)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.510688211 Hartree
53	RY(21)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.179475587 Hartree
54	RY(22)N2 s(4.41%)p11.06(48.77%)d10.62(46.82%)	0.000000000	3.199341140 Hartree

Display Range		- / 54
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	91	1.999992404	-14.420327820 Hartree
2	CR(1)N2	92	1.999992404	-14.420327820 Hartree
3	LP(1)N1	93	1.992477717	-0.527474070 Hartree
4	LP(1)N2	94	1.992477717	-0.527474070 Hartree
5	BD(1)N1-N2	95, 96	2.000000000	-1.070880586 Hartree
6	BD(2)N1-N2	97, 98	2.000000000	-0.476756719 Hartree
7	BD(3)N1-N2	99, 100	2.000000000	-0.476756719 Hartree
8	BD*(1)N1-N2		0.000000252	0.958222793 Hartree
9	BD*(2)N1-N2		0.000000000	0.017709332 Hartree
10	BD*(3)N1-N2		0.000000000	0.017709332 Hartree
11	RY(1)N1	101	0.007523432	1.701575976 Hartree
12	RY(2)N1	102	0.000004743	2.956120458 Hartree
13	RY(3)N1	103	0.000001579	3.924535904 Hartree
14	RY(4)N1	104	0.000000000	10.922450664 Hartree
15	RY(5)N1	105	0.000000000	14.563288923 Hartree
16	RY(6)N1	106	0.000000000	0.883295291 Hartree
17	RY(7)N1	107	0.000000000	1.832663880 Hartree
18	RY(8)N1	108	0.000000000	1.979151244 Hartree
19	RY(9)N1	109	0.000000000	0.883295291 Hartree
20	RY(10)N1	110	0.000000000	1.832663880 Hartree
21	RY(11)N1	111	0.000000000	1.979151244 Hartree
22	RY(12)N1	112	0.000000000	3.104749367 Hartree
23	RY(13)N1	113	0.000000000	5.423350417 Hartree
24	RY(14)N1	114	0.000000000	1.510686298 Hartree
25	RY(15)N1	115	0.000000000	4.179468705 Hartree
26	RY(16)N1	116	0.000000000	1.950853313 Hartree
27	RY(17)N1	117	0.000000000	4.198416887 Hartree
28	RY(18)N1	118	0.000000000	1.950853313 Hartree
29	RY(19)N1	119	0.000000000	4.198416887 Hartree
30	RY(20)N1	120	0.000000000	1.510688211 Hartree
31	RY(21)N1	121	0.000000000	4.179475587 Hartree
32	RY(22)N1	122	0.000000000	6.284348068 Hartree
33	RY(1)N2	123	0.007523432	1.701575977 Hartree
34	RY(2)N2	124	0.000004743	2.956120484 Hartree
35	RY(3)N2	125	0.000001579	3.924535887 Hartree
36	RY(4)N2	126	0.000000000	12.342623386 Hartree
37	RY(5)N2	127	0.000000000	17.705476740 Hartree
38	RY(6)N2	128	0.000000000	0.883295291 Hartree
39	RY(7)N2	129	0.000000000	1.832663884 Hartree
40	RY(8)N2	130	0.000000000	1.979151240 Hartree
41	RY(9)N2	131	0.000000000	0.883295291 Hartree
42	RY(10)N2	132	0.000000000	1.832663884 Hartree
43	RY(11)N2	133	0.000000000	1.979151240 Hartree
44	RY(12)N2	134	0.000000000	2.509891271 Hartree
45	RY(13)N2	135	0.000000000	4.540854905 Hartree
46	RY(14)N2	136	0.000000000	1.510686298 Hartree
47	RY(15)N2	137	0.000000000	4.179468705 Hartree
48	RY(16)N2	138	0.000000000	1.950853313 Hartree
49	RY(17)N2	139	0.000000000	4.198416887 Hartree
50	RY(18)N2	140	0.000000000	1.950853313 Hartree
51	RY(19)N2	141	0.000000000	4.198416887 Hartree
52	RY(20)N2	142	0.000000000	1.510688211 Hartree
53	RY(21)N2	143	0.000000000	4.179475587 Hartree
54	RY(22)N2	144	0.000000000	3.199341140 Hartree

"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL