WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	NO2(1-)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-205.120386272 Hartree
Dipole Moment	0.2633 Debye
Server	batch (273236)
CPU time	15.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	113.2569066	3.77784375750
b	13.6366468	0.45486957514
c	12.1711812	0.40598690445

Atom	Symbol	Charge
1	N	0.086467
2	O	-0.543233
3	O	-0.543233

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-18.86449 Hartree
2	A1	2	-18.86447 Hartree
3	A1	2	-14.18601 Hartree
4	A1	2	-0.85952 Hartree
5	B2	2	-0.69270 Hartree
6	A1	2	-0.32230 Hartree
7	B2	2	-0.18702 Hartree
8	B1	2	-0.17363 Hartree
9	A1	2	-0.16833 Hartree
10	A2	2	-0.00598 Hartree
11	B2	2	0.01868 Hartree
12	A1	2	0.05617 Hartree
13	B1	0	0.24240 Hartree
14	A1	0	0.55500 Hartree
15	B2	0	0.58915 Hartree
16	A1	0	0.90656 Hartree
17	B2	0	0.90860 Hartree
18	A1	0	0.92808 Hartree
19	B1	0	0.94463 Hartree
20	B2	0	1.12138 Hartree
21	A1	0	1.13720 Hartree
22	A1	0	1.17649 Hartree
23	A2	0	1.21281 Hartree
24	B1	0	1.22162 Hartree
25	B2	0	1.30860 Hartree
26	A1	0	1.50161 Hartree
27	B2	0	1.62949 Hartree
28	A2	0	1.71686 Hartree
29	B1	0	1.77010 Hartree
30	A1	0	1.77065 Hartree
31	B2	0	2.09122 Hartree
32	A2	0	2.11302 Hartree
33	B1	0	2.13111 Hartree
34	A1	0	2.13989 Hartree
35	B2	0	2.34711 Hartree
36	A1	0	2.50906 Hartree
37	B1	0	2.71870 Hartree
38	B2	0	2.74306 Hartree
39	A2	0	2.87839 Hartree
40	A1	0	2.94943 Hartree
41	B2	0	3.08669 Hartree
42	A1	0	3.18625 Hartree
43	A1	0	3.63443 Hartree
44	B2	0	3.88226 Hartree
45	A1	0	3.97474 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	0.20313
2	O	-0.60156
3	O	-0.60156

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999997570	-14.185951553 Hartree
2	N1 Val(2s)	1.504023936	-0.213423509 Hartree
3	N1 Ryd(3s)	0.031650397	1.259425865 Hartree
4	N1 Ryd(4s)	0.000099075	3.758985869 Hartree
5	N1 Val(2p)	0.962916674	0.054737049 Hartree
6	N1 Ryd(3p)	0.001031164	0.955908924 Hartree
7	N1 Val(2p)	0.853499471	0.182709855 Hartree
8	N1 Ryd(3p)	0.017689274	1.005426279 Hartree
9	N1 Val(2p)	1.405383089	0.075609203 Hartree
10	N1 Ryd(3p)	0.006430596	0.988420040 Hartree
11	N1 Ryd(3d)	0.003046235	2.295930262 Hartree
12	N1 Ryd(3d)	0.001908055	2.159567872 Hartree
13	N1 Ryd(3d)	0.004011809	2.720779219 Hartree
14	N1 Ryd(3d)	0.002420183	2.598908619 Hartree
15	N1 Ryd(3d)	0.002763844	2.341292907 Hartree
16	O2 Cor(1s)	1.999998907	-18.864437253 Hartree
17	O2 Val(2s)	1.779505161	-0.453682414 Hartree
18	O2 Ryd(3s)	0.005293440	1.508826533 Hartree
19	O2 Ryd(4s)	0.000133751	3.486360823 Hartree
20	O2 Val(2p)	1.512237541	0.015601117 Hartree
21	O2 Ryd(3p)	0.000826512	1.220174335 Hartree
22	O2 Val(2p)	1.509760505	0.030826488 Hartree
23	O2 Ryd(3p)	0.002209650	1.373711616 Hartree
24	O2 Val(2p)	1.781337969	0.017065797 Hartree
25	O2 Ryd(3p)	0.001844011	1.309934808 Hartree
26	O2 Ryd(3d)	0.001759272	2.254234800 Hartree
27	O2 Ryd(3d)	0.000725611	2.161935857 Hartree
28	O2 Ryd(3d)	0.002753414	2.604471726 Hartree
29	O2 Ryd(3d)	0.001940301	2.436132098 Hartree
30	O2 Ryd(3d)	0.001238268	2.288177055 Hartree
31	O3 Cor(1s)	1.999998907	-18.864437253 Hartree
32	O3 Val(2s)	1.779505161	-0.453682414 Hartree
33	O3 Ryd(3s)	0.005293440	1.508826533 Hartree
34	O3 Ryd(4s)	0.000133751	3.486360823 Hartree
35	O3 Val(2p)	1.512237541	0.015601117 Hartree
36	O3 Ryd(3p)	0.000826512	1.220174335 Hartree
37	O3 Val(2p)	1.509760505	0.030826488 Hartree
38	O3 Ryd(3p)	0.002209650	1.373711616 Hartree
39	O3 Val(2p)	1.781337969	0.017065797 Hartree
40	O3 Ryd(3p)	0.001844011	1.309934808 Hartree
41	O3 Ryd(3d)	0.001759272	2.254234800 Hartree
42	O3 Ryd(3d)	0.000725611	2.161935857 Hartree
43	O3 Ryd(3d)	0.002753414	2.604471726 Hartree
44	O3 Ryd(3d)	0.001940301	2.436132098 Hartree
45	O3 Ryd(3d)	0.001238268	2.288177055 Hartree

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999997570	-14.185951553 Hartree
2	CR(1)O2 s(100.00%)	1.999998907	-18.864437253 Hartree
3	CR(1)O3 s(100.00%)	1.999998907	-18.864437253 Hartree
4	LP(1)N1 s(54.05%)p0.85(45.91%)d0.00(0.04%)	1.996185652	-0.175451843 Hartree
5	LP(1)O2 s(71.99%)p0.39(27.99%)d0.00(0.02%)	1.995347150	-0.371137021 Hartree
6	LP(2)O2 s(2.89%)p33.60(97.03%)d0.03(0.08%)	1.939467058	-0.009883912 Hartree
7	LP(1)O3 s(71.99%)p0.39(27.99%)d0.00(0.02%)	1.995347150	-0.371137021 Hartree
8	LP(2)O3 s(2.89%)p33.60(97.03%)d0.03(0.08%)	1.939467058	-0.009883912 Hartree
9	LP(3)O3 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.514589465	0.015329687 Hartree
10	BD(1)N1(O2) 1s(0.00%)p1.00(99.64%)d0.00(0.36%)	0.964287312	0.055311865 Hartree
11	BD(1)O2(N1) 2s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.514481565	0.016013528 Hartree
12	BD(2)N1(O2) 1s(23.92%)p3.17(75.85%)d0.01(0.24%)	0.902507273	0.131963012 Hartree
13	BD(2)O2(N1) 2s(25.43%)p2.92(74.25%)d0.01(0.32%)	1.146975548	-0.010283979 Hartree
14	BD(1)N1(O3) 1s(23.92%)p3.17(75.85%)d0.01(0.24%)	0.902507273	0.131963012 Hartree
15	BD(1)O3(N1) 3s(25.43%)p2.92(74.25%)d0.01(0.32%)	1.146975548	-0.010283979 Hartree
16	RY(1)N1 s(71.50%)p0.03(2.34%)d0.37(26.17%)	0.011762212	1.432412225 Hartree
17	RY(2)N1 s(0.00%)p1.00(92.59%)d0.08(7.41%)	0.011690493	1.042925577 Hartree
18	RY(3)N1 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.004614817	2.292273953 Hartree
19	RY(4)N1 s(14.62%)p4.59(67.17%)d1.24(18.21%)	0.002317761	1.527209570 Hartree
20	RY(5)N1 s(0.00%)p1.00(7.77%)d11.87(92.23%)	0.001000060	2.657624480 Hartree
21	RY(6)N1 s(84.44%)p0.00(0.17%)d0.18(15.39%)	0.000000053	3.423656673 Hartree
22	RY(7)N1 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000000000	2.159185010 Hartree
23	RY(8)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.959373279 Hartree
24	RY(9)N1 s(23.76%)p1.33(31.58%)d1.88(44.66%)	0.000000897	2.259121048 Hartree
25	RY(10)N1 s(3.80%)p0.21(0.79%)d25.12(95.41%)	0.000000000	2.286710594 Hartree
26	RY(1)O2 s(24.11%)p2.87(69.23%)d0.28(6.67%)	0.003716588	1.405076036 Hartree
27	RY(2)O2 s(0.00%)p1.00(85.24%)d0.17(14.76%)	0.001067370	1.317659221 Hartree
28	RY(3)O2 s(33.12%)p1.84(60.78%)d0.18(6.10%)	0.000463925	1.745962532 Hartree
29	RY(4)O2 s(1.61%)p3.07(4.94%)d58.15(93.46%)	0.000033615	2.580225734 Hartree
30	RY(5)O2 s(5.37%)p1.20(6.42%)d16.44(88.21%)	0.000012246	2.232890556 Hartree
31	RY(6)O2 s(0.00%)p1.00(14.34%)d5.98(85.66%)	0.000000000	2.160863819 Hartree
32	RY(7)O2 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000000000	2.157409541 Hartree
33	RY(8)O2 s(66.48%)p0.24(15.87%)d0.27(17.65%)	0.000000000	3.183083260 Hartree
34	RY(9)O2 s(52.57%)p0.74(39.03%)d0.16(8.41%)	0.000000329	1.472371903 Hartree
35	RY(10)O2 s(16.45%)p0.27(4.46%)d4.81(79.09%)	0.000000011	2.373519421 Hartree
36	RY(1)O3 s(24.11%)p2.87(69.23%)d0.28(6.67%)	0.003716588	1.405076036 Hartree
37	RY(2)O3 s(0.00%)p1.00(85.22%)d0.17(14.78%)	0.000959470	1.318343062 Hartree
38	RY(3)O3 s(33.12%)p1.84(60.78%)d0.18(6.10%)	0.000463925	1.745962532 Hartree
39	RY(4)O3 s(1.61%)p3.07(4.94%)d58.15(93.46%)	0.000033615	2.580225734 Hartree
40	RY(5)O3 s(5.37%)p1.20(6.42%)d16.44(88.21%)	0.000012246	2.232890557 Hartree
41	RY(6)O3 s(0.00%)p1.00(14.34%)d5.98(85.66%)	0.000000000	2.160855546 Hartree
42	RY(7)O3 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000000000	2.157417814 Hartree
43	RY(8)O3 s(52.57%)p0.74(39.03%)d0.16(8.41%)	0.000000329	1.472371918 Hartree
44	RY(9)O3 s(66.48%)p0.24(15.87%)d0.27(17.65%)	0.000000000	3.183083368 Hartree
45	RY(10)O3 s(16.45%)p0.27(4.46%)d4.81(79.09%)	0.000000011	2.373519297 Hartree

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	50	1.999997570	-14.185951553 Hartree
2	CR(1)O2	51	1.999998907	-18.864437253 Hartree
3	CR(1)O3	52	1.999998907	-18.864437253 Hartree
4	LP(1)N1	53	1.996185652	-0.175451843 Hartree
5	LP(1)O2	54	1.995347150	-0.371137021 Hartree
6	LP(2)O2	55	1.939467058	-0.009883912 Hartree
7	LP(1)O3	56	1.995347150	-0.371137021 Hartree
8	LP(2)O3	57	1.939467058	-0.009883912 Hartree
9	LP(3)O3	58	1.514589465	0.015329687 Hartree
10	BD(1)N1-O2	59, 60	1.999040530	-0.115775593 Hartree
11	BD(2)N1-O2	61, 62	1.997569909	-0.581455461 Hartree
12	BD(1)N1-O3	63, 64	1.997569909	-0.581455461 Hartree
13	BD*(1)N1-O2		0.479728347	0.187100986 Hartree
14	BD*(2)N1-O2		0.051912913	0.703134494 Hartree
15	BD*(1)N1-O3		0.051912913	0.703134494 Hartree
16	RY(1)N1	65	0.011762212	1.432412225 Hartree
17	RY(2)N1	66	0.011690493	1.042925577 Hartree
18	RY(3)N1	67	0.004614817	2.292273953 Hartree
19	RY(4)N1	68	0.002317761	1.527209570 Hartree
20	RY(5)N1	69	0.001000060	2.657624480 Hartree
21	RY(6)N1	70	0.000000053	3.423656673 Hartree
22	RY(7)N1	71	0.000000000	2.159185010 Hartree
23	RY(8)N1	72	0.000000000	0.959373279 Hartree
24	RY(9)N1	73	0.000000897	2.259121048 Hartree
25	RY(10)N1	74	0.000000000	2.286710594 Hartree
26	RY(1)O2	75	0.003716588	1.405076036 Hartree
27	RY(2)O2	76	0.001067370	1.317659221 Hartree
28	RY(3)O2	77	0.000463925	1.745962532 Hartree
29	RY(4)O2	78	0.000033615	2.580225734 Hartree
30	RY(5)O2	79	0.000012246	2.232890556 Hartree
31	RY(6)O2	80	0.000000000	2.160863819 Hartree
32	RY(7)O2	81	0.000000000	2.157409541 Hartree
33	RY(8)O2	82	0.000000000	3.183083260 Hartree
34	RY(9)O2	83	0.000000329	1.472371903 Hartree
35	RY(10)O2	84	0.000000011	2.373519421 Hartree
36	RY(1)O3	85	0.003716588	1.405076036 Hartree
37	RY(2)O3	86	0.000959470	1.318343062 Hartree
38	RY(3)O3	87	0.000463925	1.745962532 Hartree
39	RY(4)O3	88	0.000033615	2.580225734 Hartree
40	RY(5)O3	89	0.000012246	2.232890557 Hartree
41	RY(6)O3	90	0.000000000	2.160855546 Hartree
42	RY(7)O3	91	0.000000000	2.157417814 Hartree
43	RY(8)O3	92	0.000000329	1.472371918 Hartree
44	RY(9)O3	93	0.000000000	3.183083368 Hartree
45	RY(10)O3	94	0.000000011	2.373519297 Hartree

IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON