WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	NO2(1+)
Symmetry	D*H
Basis	CC-pVTZ
RM062X Energy	-204.714697489 Hartree
Dipole Moment	0.0000 Debye
Server	chem344 (2214164)
CPU time	8.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	0.673165
2	O	0.163418
3	O	0.163418

Molecular Orbitals

Display Range		- / 90
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGU	2	-20.15922 Hartree
2	SGG	2	-20.15915 Hartree
3	SGG	2	-15.44197 Hartree
4	SGG	2	-1.86449 Hartree
5	SGU	2	-1.74239 Hartree
6	SGG	2	-1.11261 Hartree
7	PIU	2	-1.08652 Hartree
8	PIU	2	-1.08652 Hartree
9	SGU	2	-1.04014 Hartree
10	PIG	2	-0.83600 Hartree
11	PIG	2	-0.83600 Hartree
12	PIU	0	-0.34517 Hartree
13	PIU	0	-0.34517 Hartree
14	SGG	0	-0.19008 Hartree
15	SGU	0	0.08951 Hartree
16	SGG	0	0.13121 Hartree
17	PIU	0	0.14422 Hartree
18	PIU	0	0.14422 Hartree
19	SGU	0	0.28566 Hartree
20	SGG	0	0.29449 Hartree
21	PIG	0	0.33614 Hartree
22	PIG	0	0.33614 Hartree
23	PIU	0	0.48744 Hartree
24	PIU	0	0.48744 Hartree
25	DLTG	0	0.53277 Hartree
26	DLTG	0	0.53277 Hartree
27	SGU	0	0.65698 Hartree
28	PIG	0	0.89009 Hartree
29	PIG	0	0.89009 Hartree
30	SGG	0	0.89121 Hartree
31	DLTU	0	1.09711 Hartree
32	DLTU	0	1.09712 Hartree
33	SGU	0	1.26572 Hartree
34	DLTG	0	1.41386 Hartree
35	DLTG	0	1.41387 Hartree
36	PIU	0	1.64706 Hartree
37	PIU	0	1.64706 Hartree
38	SGU	0	1.86626 Hartree
39	SGG	0	1.87284 Hartree
40	PIG	0	2.09808 Hartree
41	PIG	0	2.09808 Hartree
42	SGG	0	2.25314 Hartree
43	PIU	0	2.49683 Hartree
44	PIU	0	2.49683 Hartree
45	SGU	0	2.70314 Hartree
46	PHIU	0	3.32034 Hartree
47	PHIU	0	3.32034 Hartree
48	DLTU	0	3.37093 Hartree
49	DLTU	0	3.37102 Hartree
50	PIU	0	3.37387 Hartree
51	PIU	0	3.37387 Hartree
52	PIG	0	3.52882 Hartree
53	PIG	0	3.52882 Hartree
54	SGG	0	3.65291 Hartree
55	PIG	0	3.86354 Hartree
56	PIG	0	3.86354 Hartree
57	DLTG	0	3.89395 Hartree
58	DLTG	0	3.89398 Hartree
59	SGG	0	4.03090 Hartree
60	PIU	0	4.07942 Hartree
61	PIU	0	4.07942 Hartree
62	PHIG	0	4.69380 Hartree
63	PHIG	0	4.69380 Hartree
64	SGU	0	4.70453 Hartree
65	PHIU	0	4.78624 Hartree
66	PHIU	0	4.78624 Hartree
67	DLTG	0	4.86742 Hartree
68	DLTG	0	4.86743 Hartree
69	SGU	0	5.05468 Hartree
70	DLTU	0	5.63791 Hartree
71	DLTU	0	5.63795 Hartree
72	SGU	0	5.75989 Hartree
73	DLTU	0	5.85425 Hartree
74	DLTU	0	5.85442 Hartree
75	DLTG	0	5.88094 Hartree
76	DLTG	0	5.88101 Hartree
77	PIG	0	5.88273 Hartree
78	PIG	0	5.88273 Hartree
79	PIU	0	6.10703 Hartree
80	PIU	0	6.10703 Hartree
81	SGG	0	6.39447 Hartree
82	PIG	0	6.69777 Hartree
83	PIG	0	6.69777 Hartree
84	SGG	0	7.05672 Hartree
85	SGU	0	7.47441 Hartree
86	SGG	0	7.70512 Hartree
87	PIU	0	7.74712 Hartree
88	PIU	0	7.74712 Hartree
89	SGG	0	15.33246 Hartree
90	SGU	0	16.24495 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.87850
2	O	0.06075
3	O	0.06075

Natural Atomic Orbitals

Display Range		- / 90
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999744385	-15.303182097 Hartree
2	N1 Val(2S)	0.977310396	-0.885389218 Hartree
3	N1 Ryd(4S)	0.000355454	2.318871972 Hartree
4	N1 Ryd(3S)	0.000025076	1.777092265 Hartree
5	N1 Val(2p)	1.054312651	-0.718011029 Hartree
6	N1 Ryd(3p)	0.000174437	0.676870974 Hartree
7	N1 Ryd(4p)	0.000030424	2.134216288 Hartree
8	N1 Val(2p)	1.054312651	-0.718011029 Hartree
9	N1 Ryd(3p)	0.000174437	0.676870974 Hartree
10	N1 Ryd(4p)	0.000030424	2.134216288 Hartree
11	N1 Val(2p)	1.013137164	-0.600724338 Hartree
12	N1 Ryd(3p)	0.013443956	1.206022280 Hartree
13	N1 Ryd(4p)	0.000142573	4.734853673 Hartree
14	N1 Ryd(3d)	0.000000000	2.387733995 Hartree
15	N1 Ryd(4d)	0.000000000	2.502248053 Hartree
16	N1 Ryd(4d)	0.002968327	3.734821215 Hartree
17	N1 Ryd(3d)	0.000000017	3.425650841 Hartree
18	N1 Ryd(4d)	0.002968327	3.734821215 Hartree
19	N1 Ryd(3d)	0.000000017	3.425650841 Hartree
20	N1 Ryd(3d)	0.000000000	2.387708041 Hartree
21	N1 Ryd(4d)	0.000000000	2.502245755 Hartree
22	N1 Ryd(4d)	0.000525183	9.293961825 Hartree
23	N1 Ryd(3d)	0.000559240	5.258268532 Hartree
24	N1 Ryd(4f)	0.000581052	6.835129369 Hartree
25	N1 Ryd(4f)	0.000353406	5.440838295 Hartree
26	N1 Ryd(4f)	0.000353406	5.440838295 Hartree
27	N1 Ryd(4f)	0.000000000	3.993766609 Hartree
28	N1 Ryd(4f)	0.000000000	3.993602048 Hartree
29	N1 Ryd(4f)	0.000000000	3.382757729 Hartree
30	N1 Ryd(4f)	0.000000000	3.382757729 Hartree
31	O2 Cor(1S)	1.999738038	-19.909282844 Hartree
32	O2 Val(2S)	1.723308639	-1.418527707 Hartree
33	O2 Ryd(3S)	0.000256412	3.030186154 Hartree
34	O2 Ryd(4S)	0.000025849	7.989730559 Hartree
35	O2 Val(2p)	1.457554892	-0.749141481 Hartree
36	O2 Ryd(3p)	0.002053393	0.722541055 Hartree
37	O2 Ryd(4p)	0.000002489	3.244909527 Hartree
38	O2 Val(2p)	1.457554892	-0.749141481 Hartree
39	O2 Ryd(3p)	0.002053393	0.722541055 Hartree
40	O2 Ryd(4p)	0.000002489	3.244909527 Hartree
41	O2 Val(2p)	1.263755565	-0.701013569 Hartree
42	O2 Ryd(3p)	0.000876627	0.864797916 Hartree
43	O2 Ryd(4p)	0.000141580	5.544436973 Hartree
44	O2 Ryd(3d)	0.000000000	1.199120234 Hartree
45	O2 Ryd(4d)	0.000000000	5.677174054 Hartree
46	O2 Ryd(3d)	0.010697881	1.435077420 Hartree
47	O2 Ryd(4d)	0.000164039	5.956106958 Hartree
48	O2 Ryd(3d)	0.010697881	1.435077420 Hartree
49	O2 Ryd(4d)	0.000164039	5.956106958 Hartree
50	O2 Ryd(3d)	0.000000000	1.199116603 Hartree
51	O2 Ryd(4d)	0.000000000	5.677214547 Hartree
52	O2 Ryd(3d)	0.008212237	2.110478040 Hartree
53	O2 Ryd(4d)	0.000188077	6.415489631 Hartree
54	O2 Ryd(4f)	0.000584737	5.761832718 Hartree
55	O2 Ryd(4f)	0.000607675	5.599553098 Hartree
56	O2 Ryd(4f)	0.000607675	5.599553098 Hartree
57	O2 Ryd(4f)	0.000000000	4.956555815 Hartree
58	O2 Ryd(4f)	0.000000000	4.956519348 Hartree
59	O2 Ryd(4f)	0.000000000	4.708813576 Hartree
60	O2 Ryd(4f)	0.000000000	4.708813576 Hartree
61	O3 Cor(1S)	1.999738038	-19.909282844 Hartree
62	O3 Val(2S)	1.723308639	-1.418527707 Hartree
63	O3 Ryd(3S)	0.000256412	3.030186154 Hartree
64	O3 Ryd(4S)	0.000025849	7.989730559 Hartree
65	O3 Val(2p)	1.457554892	-0.749141481 Hartree
66	O3 Ryd(3p)	0.002053393	0.722541055 Hartree
67	O3 Ryd(4p)	0.000002489	3.244909527 Hartree
68	O3 Val(2p)	1.457554892	-0.749141481 Hartree
69	O3 Ryd(3p)	0.002053393	0.722541055 Hartree
70	O3 Ryd(4p)	0.000002489	3.244909527 Hartree
71	O3 Val(2p)	1.263755565	-0.701013569 Hartree
72	O3 Ryd(3p)	0.000876627	0.864797916 Hartree
73	O3 Ryd(4p)	0.000141580	5.544436973 Hartree
74	O3 Ryd(3d)	0.000000000	1.199120234 Hartree
75	O3 Ryd(4d)	0.000000000	5.677174054 Hartree
76	O3 Ryd(3d)	0.010697881	1.435077420 Hartree
77	O3 Ryd(4d)	0.000164039	5.956106958 Hartree
78	O3 Ryd(3d)	0.010697881	1.435077420 Hartree
79	O3 Ryd(4d)	0.000164039	5.956106958 Hartree
80	O3 Ryd(3d)	0.000000000	1.199116603 Hartree
81	O3 Ryd(4d)	0.000000000	5.677214547 Hartree
82	O3 Ryd(3d)	0.008212237	2.110478040 Hartree
83	O3 Ryd(4d)	0.000188077	6.415489631 Hartree
84	O3 Ryd(4f)	0.000584737	5.761832718 Hartree
85	O3 Ryd(4f)	0.000607675	5.599553098 Hartree
86	O3 Ryd(4f)	0.000607675	5.599553098 Hartree
87	O3 Ryd(4f)	0.000000000	4.956555815 Hartree
88	O3 Ryd(4f)	0.000000000	4.956519348 Hartree
89	O3 Ryd(4f)	0.000000000	4.708813576 Hartree
90	O3 Ryd(4f)	0.000000000	4.708813576 Hartree

Natural Hybrid Orbitals

Display Range		- / 90
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(O2) 1s(49.97%)p1.00(49.97%)d0.00(0.03%)	0.996151179	-0.738612926 Hartree
2	BD(1)O2(N1)	1.021712784	-0.767592143 Hartree
3	BD(1)N1(O3) 1s(49.97%)p1.00(49.97%)d0.00(0.03%)	0.996151179	-0.738612926 Hartree
4	BD(1)O3(N1)	1.021712784	-0.767592143 Hartree
5	BD(2)N1(O3) 1s(0.00%)p1.00(99.83%)d0.00(0.13%)	1.053475762	-0.714376752 Hartree
6	BD(2)O3(N1)	1.468253312	-0.754161735 Hartree
7	BD(3)N1(O3) 1s(0.00%)p1.00(99.83%)d0.00(0.13%)	1.053475762	-0.714376752 Hartree
8	BD(3)O3(N1)	1.468253312	-0.754161735 Hartree
9	CR(1)N1 s(100.00%)	1.999744381	-15.303244344 Hartree
10	CR(1)O2 s(100.00%)p0.00(0.00%)	1.999735770	-19.911103275 Hartree
11	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999735770	-19.911103275 Hartree
12	LP(1)O2 s(73.67%)p0.36(26.27%)d0.00(0.06%)	1.975269738	-1.338459146 Hartree
13	LP(2)O2 s(0.00%)p1.00(99.25%)d0.01(0.71%)	1.468616506	-0.754515324 Hartree
14	LP(3)O2 s(0.00%)p1.00(99.25%)d0.01(0.71%)	1.468616506	-0.754515324 Hartree
15	LP(1)O3 s(73.67%)p0.36(26.27%)d0.00(0.06%)	1.975269738	-1.338459146 Hartree
16	RY*(1)N1 s(0.00%)p1.00(99.82%)d0.00(0.00%)	0.012860023	1.270418561 Hartree
17	RY*(2)N1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.004363500	3.725132224 Hartree
18	RY*(3)N1 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.004363500	3.725132224 Hartree
19	RY*(4)N1 s(40.21%)p0.00(0.00%)d1.49(59.79%)	0.000867157	8.421775016 Hartree
20	RY*(5)N1 s(83.35%)p0.00(0.00%)d0.20(16.65%)	0.000042309	1.948942320 Hartree
21	RY*(6)N1 s(0.00%)p1.00(100.00%)	0.000000000	2.134159902 Hartree
22	RY*(7)N1 s(73.35%)p0.00(0.00%)d0.36(26.65%)	0.000000000	3.659672059 Hartree
23	RY*(8)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000081	4.625989953 Hartree
24	RY*(9)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.387733995 Hartree
25	RY*(10)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.502248053 Hartree
26	RY*(11)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.678822179 Hartree
27	RY*(12)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	3.429435975 Hartree
28	RY*(13)N1 s(0.00%)p1.00(100.00%)	0.000000000	2.134159902 Hartree
29	RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	3.429435975 Hartree
30	RY*(15)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.387708041 Hartree
31	RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.502245755 Hartree
32	RY*(17)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.678822179 Hartree
33	RY*(18)N1 s(3.14%)p0.00(0.00%)d30.80(96.86%)	0.000001460	4.613698913 Hartree
34	RY*(19)N1 s(0.00%)p1.00(0.24%)d0.00(0.00%)	0.000006708	6.874877636 Hartree
35	RY*(20)N1 s(0.00%)p1.00(0.03%)d0.00(0.00%)	0.000000000	5.441213057 Hartree
36	RY*(21)N1 s(0.00%)p1.00(0.03%)d0.00(0.00%)	0.000000000	5.441213057 Hartree
37	RY*(22)N1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	3.993766609 Hartree
38	RY*(23)N1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	3.993602048 Hartree
39	RY*(24)N1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	3.382757729 Hartree
40	RY*(25)N1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	3.382757729 Hartree
41	RY*(1)O2 s(0.00%)p1.00(80.78%)d0.22(17.85%)	0.002463863	1.224006434 Hartree
42	RY*(2)O2 s(0.00%)p1.00(80.78%)d0.22(17.85%)	0.002463863	1.224006434 Hartree
43	RY*(3)O2 s(14.92%)p4.61(68.71%)d0.98(14.59%)	0.000203528	2.459095368 Hartree
44	RY*(4)O2 s(19.46%)p3.40(66.14%)d0.70(13.70%)	0.000097925	7.286386352 Hartree
45	RY*(5)O2 s(27.97%)p0.24(6.58%)d2.26(63.23%)	0.000065049	2.958938196 Hartree
46	RY*(6)O2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000000	3.193099135 Hartree
47	RY*(7)O2 s(74.58%)p0.30(22.72%)d0.04(2.63%)	0.000001758	6.233894319 Hartree
48	RY*(8)O2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000000	3.193098861 Hartree
49	RY*(9)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.199120234 Hartree
50	RY*(10)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	5.677174054 Hartree
51	RY*(11)O2 s(0.00%)p1.00(13.27%)d6.53(86.73%)	0.000000000	1.243470112 Hartree
52	RY*(12)O2 s(0.00%)p1.00(5.57%)d16.96(94.43%)	0.000000000	5.764861422 Hartree
53	RY*(13)O2 s(0.00%)p1.00(12.87%)d6.76(86.93%)	0.000000000	1.265691283 Hartree
54	RY*(14)O2 s(0.00%)p1.00(5.41%)d17.46(94.50%)	0.000000000	5.763899134 Hartree
55	RY*(15)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.199116603 Hartree
56	RY*(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	5.677214547 Hartree
57	RY*(17)O2 s(18.00%)p1.87(33.62%)d2.67(48.13%)	0.000000641	2.234903392 Hartree
58	RY*(18)O2 s(44.91%)p0.00(0.11%)d1.22(54.97%)	0.000000245	5.059666624 Hartree
59	RY*(19)O2 s(0.22%)p12.85(2.86%)d8.96(1.99%)	0.000000323	5.472398184 Hartree
60	RY*(20)O2 s(0.00%)p1.00(1.15%)d0.23(0.26%)	0.000000000	5.538125072 Hartree
61	RY*(21)O2 s(0.00%)p1.00(1.71%)d0.00(0.00%)	0.000000000	5.516865915 Hartree
62	RY*(22)O2 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	4.956555815 Hartree
63	RY*(23)O2 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	4.956519348 Hartree
64	RY*(24)O2 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	4.708813575 Hartree
65	RY*(25)O2 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	4.708813575 Hartree
66	RY*(1)O3 s(0.00%)p1.00(80.68%)d0.22(17.94%)	0.002827056	1.223652846 Hartree
67	RY*(2)O3 s(0.00%)p1.00(80.68%)d0.22(17.94%)	0.002827056	1.223652846 Hartree
68	RY*(3)O3 s(14.92%)p4.61(68.71%)d0.98(14.59%)	0.000203528	2.459095367 Hartree
69	RY*(4)O3 s(19.46%)p3.40(66.14%)d0.70(13.70%)	0.000097925	7.286386349 Hartree
70	RY*(5)O3 s(27.97%)p0.24(6.58%)d2.26(63.23%)	0.000065049	2.958938197 Hartree
71	RY*(6)O3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000000	3.193099825 Hartree
72	RY*(7)O3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000000	3.193099825 Hartree
73	RY*(8)O3 s(74.32%)p0.32(23.66%)d0.03(2.01%)	0.000001670	6.125391464 Hartree
74	RY*(9)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.199120234 Hartree
75	RY*(10)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	5.677174054 Hartree
76	RY*(11)O3 s(0.00%)p1.00(13.26%)d6.54(86.74%)	0.000000000	1.243728831 Hartree
77	RY*(12)O3 s(0.00%)p1.00(5.57%)d16.96(94.43%)	0.000000000	5.764954326 Hartree
78	RY*(13)O3 s(0.00%)p1.00(13.26%)d6.54(86.74%)	0.000000000	1.243728831 Hartree
79	RY*(14)O3 s(0.00%)p1.00(5.57%)d16.96(94.43%)	0.000000000	5.764954326 Hartree
80	RY*(15)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.199116603 Hartree
81	RY*(16)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	5.677214547 Hartree
82	RY*(17)O3 s(18.51%)p1.82(33.62%)d2.59(47.87%)	0.000000819	2.279913115 Hartree
83	RY*(18)O3 s(44.86%)p0.00(0.11%)d1.23(55.03%)	0.000000242	5.065654207 Hartree
84	RY*(19)O3 s(0.02%)p76.83(1.91%)d99.99(2.81%)	0.000000235	5.529903736 Hartree
85	RY*(20)O3 s(0.00%)p1.00(1.16%)d0.22(0.25%)	0.000000000	5.537772485 Hartree
86	RY*(21)O3 s(0.00%)p1.00(1.16%)d0.22(0.25%)	0.000000000	5.537772485 Hartree
87	RY*(22)O3 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	4.956555815 Hartree
88	RY*(23)O3 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	4.956519348 Hartree
89	RY*(24)O3 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	4.708813575 Hartree
90	RY*(25)O3 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	4.708813575 Hartree

Natural Bond Orbitals

Display Range		- / 90
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-O2	1, 2	1.999687801	-1.825307381 Hartree
2	BD(1)N1-O3	3, 4	1.999687801	-1.825307381 Hartree
3	BD(2)N1-O3	5, 6	1.997536137	-1.003438859 Hartree
4	BD(3)N1-O3	7, 8	1.997536137	-1.003438859 Hartree
5	CR(1)N1	9	1.999744381	-15.303244344 Hartree
6	CR(1)O2	10	1.999735768	-19.911103264 Hartree
7	CR(1)O3	11	1.999735768	-19.911103264 Hartree
8	LP(1)O2	12	1.975269737	-1.338459145 Hartree
9	LP(2)O2	13	1.468616506	-0.754515324 Hartree
10	LP(3)O2	14	1.468616506	-0.754515324 Hartree
11	LP(1)O3	15	1.975269737	-1.338459145 Hartree
12	RY*(1)N1	16	0.012860023	1.270418561 Hartree
13	RY*(2)N1	17	0.004363500	3.725132224 Hartree
14	RY*(3)N1	18	0.004363500	3.725132224 Hartree
15	RY*(4)N1	19	0.000867157	8.421775016 Hartree
16	RY*(5)N1	20	0.000042309	1.948942320 Hartree
17	RY*(6)N1	21	0.000000000	2.134159902 Hartree
18	RY*(7)N1	22	0.000000000	3.659672059 Hartree
19	RY*(8)N1	23	0.000000081	4.625989953 Hartree
20	RY*(9)N1	24	0.000000000	2.387733995 Hartree
21	RY*(10)N1	25	0.000000000	2.502248053 Hartree
22	RY*(11)N1	26	0.000000000	0.678822179 Hartree
23	RY*(12)N1	27	0.000000000	3.429435975 Hartree
24	RY*(13)N1	28	0.000000000	2.134159902 Hartree
25	RY*(14)N1	29	0.000000000	3.429435975 Hartree
26	RY*(15)N1	30	0.000000000	2.387708041 Hartree
27	RY*(16)N1	31	0.000000000	2.502245755 Hartree
28	RY*(17)N1	32	0.000000000	0.678822179 Hartree
29	RY*(18)N1	33	0.000001460	4.613698913 Hartree
30	RY*(19)N1	34	0.000006708	6.874877636 Hartree
31	RY*(20)N1	35	0.000000000	5.441213057 Hartree
32	RY*(21)N1	36	0.000000000	5.441213057 Hartree
33	RY*(22)N1	37	0.000000000	3.993766609 Hartree
34	RY*(23)N1	38	0.000000000	3.993602048 Hartree
35	RY*(24)N1	39	0.000000000	3.382757729 Hartree
36	RY*(25)N1	40	0.000000000	3.382757729 Hartree
37	RY*(1)O2	41	0.002463863	1.224006434 Hartree
38	RY*(2)O2	42	0.002463863	1.224006434 Hartree
39	RY*(3)O2	43	0.000203528	2.459095368 Hartree
40	RY*(4)O2	44	0.000097925	7.286386352 Hartree
41	RY*(5)O2	45	0.000065049	2.958938196 Hartree
42	RY*(6)O2	46	0.000000000	3.193099135 Hartree
43	RY*(7)O2	47	0.000001758	6.233894319 Hartree
44	RY*(8)O2	48	0.000000000	3.193098861 Hartree
45	RY*(9)O2	49	0.000000000	1.199120234 Hartree
46	RY*(10)O2	50	0.000000000	5.677174054 Hartree
47	RY*(11)O2	51	0.000000000	1.243470112 Hartree
48	RY*(12)O2	52	0.000000000	5.764861422 Hartree
49	RY*(13)O2	53	0.000000000	1.265691283 Hartree
50	RY*(14)O2	54	0.000000000	5.763899134 Hartree
51	RY*(15)O2	55	0.000000000	1.199116603 Hartree
52	RY*(16)O2	56	0.000000000	5.677214547 Hartree
53	RY*(17)O2	57	0.000000641	2.234903392 Hartree
54	RY*(18)O2	58	0.000000245	5.059666624 Hartree
55	RY*(19)O2	59	0.000000323	5.472398184 Hartree
56	RY*(20)O2	60	0.000000000	5.538125072 Hartree
57	RY*(21)O2	61	0.000000000	5.516865915 Hartree
58	RY*(22)O2	62	0.000000000	4.956555815 Hartree
59	RY*(23)O2	63	0.000000000	4.956519348 Hartree
60	RY*(24)O2	64	0.000000000	4.708813575 Hartree
61	RY*(25)O2	65	0.000000000	4.708813575 Hartree
62	RY*(1)O3	66	0.002827056	1.223652846 Hartree
63	RY*(2)O3	67	0.002827056	1.223652846 Hartree
64	RY*(3)O3	68	0.000203528	2.459095367 Hartree
65	RY*(4)O3	69	0.000097925	7.286386349 Hartree
66	RY*(5)O3	70	0.000065049	2.958938197 Hartree
67	RY*(6)O3	71	0.000000000	3.193099825 Hartree
68	RY*(7)O3	72	0.000000000	3.193099825 Hartree
69	RY*(8)O3	73	0.000001670	6.125391464 Hartree
70	RY*(9)O3	74	0.000000000	1.199120234 Hartree
71	RY*(10)O3	75	0.000000000	5.677174054 Hartree
72	RY*(11)O3	76	0.000000000	1.243728831 Hartree
73	RY*(12)O3	77	0.000000000	5.764954326 Hartree
74	RY*(13)O3	78	0.000000000	1.243728831 Hartree
75	RY*(14)O3	79	0.000000000	5.764954326 Hartree
76	RY*(15)O3	80	0.000000000	1.199116603 Hartree
77	RY*(16)O3	81	0.000000000	5.677214547 Hartree
78	RY*(17)O3	82	0.000000819	2.279913115 Hartree
79	RY*(18)O3	83	0.000000242	5.065654207 Hartree
80	RY*(19)O3	84	0.000000235	5.529903736 Hartree
81	RY*(20)O3	85	0.000000000	5.537772485 Hartree
82	RY*(21)O3	86	0.000000000	5.537772485 Hartree
83	RY*(22)O3	87	0.000000000	4.956555815 Hartree
84	RY*(23)O3	88	0.000000000	4.956519348 Hartree
85	RY*(24)O3	89	0.000000000	4.708813575 Hartree
86	RY*(25)O3	90	0.000000000	4.708813575 Hartree
87	BD*(1)N1-O2		0.018176163	0.319102312 Hartree
88	BD*(1)N1-O3		0.018176163	0.319102312 Hartree
89	BD*(2)N1-O3		0.524192938	-0.465099628 Hartree
90	BD*(3)N1-O3		0.524192938	-0.465099628 Hartree

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