WebMO Job Summary

395574: O3N(-1) D3h, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry NO3(1-)
Symmetry D3H
Basis 6-311+G(2d,p)
RB3LYP Energy -280.464264382 Hartree
Dipole Moment 0.0000 Debye
Server class (397147)
CPU time 78 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.2679224 0.44257025305
b 13.2679224 0.44257025305
c 6.6339612 0.22128512653

Partial Charges

Atom Symbol Charge
1 N 0.109746  
2 O -0.369915  
3 O -0.369915  
4 O -0.369915  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 E' 2 - -18.92259
2 E' 2 - -18.92259
3 A1' 2 - -18.92255
4 A1' 2 - -14.36183
5 A1' 2 - -1.02507
6 E' 2 - -0.81003
7 E' 2 - -0.81003
8 A1' 2 - -0.39629
9 A2" 2 - -0.32784
10 E' 2 - -0.30634
11 E' 2 - -0.30634
12 E' 2 - -0.11428
13 E' 2 - -0.11428
14 E" 2 - -0.09382
15 E" 2 - -0.09382
16 A2' 2 - -0.0423
17 A2" 0 - 0.16578
18 A1' 0 - 0.20076
19 E' 0 - 0.24084
20 E' 0 - 0.24084
21 A2" 0 - 0.28096
22 A1' 0 - 0.34216
23 E' 0 - 0.34588
24 E' 0 - 0.34588
25 E" 0 - 0.36757
26 E" 0 - 0.36757
27 A1' 0 - 0.42392
28 A2' 0 - 0.42676
29 E' 0 - 0.43871
30 E' 0 - 0.43871
31 A2" 0 - 0.45386
32 A1' 0 - 0.496
33 E' 0 - 0.57145
34 E' 0 - 0.57145
35 E' 0 - 0.58285
36 E' 0 - 0.58285
37 A2" 0 - 0.93357
38 A1' 0 - 1.01699
39 E' 0 - 1.0578
40 E' 0 - 1.0578
41 A1' 0 - 1.16227
42 E" 0 - 1.20341
43 E" 0 - 1.20341
44 E' 0 - 1.23528
45 E' 0 - 1.23528
46 E" 0 - 1.24528
47 E" 0 - 1.24528
48 E' 0 - 1.28666
49 E' 0 - 1.28666
50 A2' 0 - 1.3405
51 A2" 0 - 1.345
52 A1' 0 - 1.55443
53 E' 0 - 1.63782
54 E' 0 - 1.63782
55 E" 0 - 1.73467
56 E" 0 - 1.73467
57 A1" 0 - 1.75019
58 A1' 0 - 1.79289
59 E' 0 - 1.79459
60 E' 0 - 1.79459
61 E' 0 - 2.00847
62 E' 0 - 2.00847
63 A2' 0 - 2.08628
64 A1' 0 - 2.12607
65 A2" 0 - 2.13055
66 E" 0 - 2.45199
67 E" 0 - 2.45199
68 A1' 0 - 2.63724
69 E' 0 - 2.66165
70 E' 0 - 2.66165
71 E' 0 - 2.90046
72 E' 0 - 2.90046
73 A2" 0 - 3.90963
74 E' 0 - 4.44058
75 E' 0 - 4.44058
76 A1' 0 - 4.91555
77 E" 0 - 4.92931
78 E" 0 - 4.92931
79 E' 0 - 5.11348
80 E' 0 - 5.11348
81 E" 0 - 5.19445
82 E" 0 - 5.19445
83 A2' 0 - 5.22022
84 A2" 0 - 5.25751
85 E' 0 - 5.53655
86 E' 0 - 5.53655
87 A1' 0 - 5.76752
88 E' 0 - 6.42519
89 E' 0 - 6.42519
90 E" 0 - 6.95974
91 E" 0 - 6.95974
92 A1" 0 - 6.95999
93 A1' 0 - 6.97256
94 E' 0 - 6.98518
95 E' 0 - 6.98518
96 E" 0 - 7.1559
97 E" 0 - 7.1559
98 A2" 0 - 7.17441
99 A2' 0 - 7.2433
100 E' 0 - 7.31995
101 E' 0 - 7.31995
102 A1' 0 - 7.40787
103 E' 0 - 7.44394
104 E' 0 - 7.44394
105 A1' 0 - 35.65365
106 A1' 0 - 50.05923
107 E' 0 - 50.21296
108 E' 0 - 50.21296
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N 0.70442  
2 O -0.56814  
3 O -0.56814  
4 O -0.56814  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999761843 - -14.228957515
2 N1 Val(2S) 1.044711320 - -0.297701276
3 N1 Ryd(3S) 0.000583799 - 1.839538465
4 N1 Ryd(5S) 0.000002691 - 33.281596005
5 N1 Ryd(4S) 0.000000011 - 1.900982996
6 N1 Val(2p) 1.022317047 - -0.059658002
7 N1 Ryd(4p) 0.017614815 - 1.124331455
8 N1 Ryd(3p) 0.001035836 - 0.789126303
9 N1 Ryd(5p) 0.000047892 - 4.069444391
10 N1 Val(2p) 1.022317047 - -0.059658002
11 N1 Ryd(4p) 0.017614815 - 1.124331455
12 N1 Ryd(3p) 0.001035836 - 0.789126303
13 N1 Ryd(5p) 0.000047892 - 4.069444391
14 N1 Val(2p) 1.154217354 - -0.103566060
15 N1 Ryd(4p) 0.002954292 - 0.868588423
16 N1 Ryd(3p) 0.000002005 - 0.842967341
17 N1 Ryd(5p) 0.000121178 - 3.513264147
18 N1 Ryd(3d) 0.002995206 - 3.411004469
19 N1 Ryd(4d) 0.000084097 - 4.933613739
20 N1 Ryd(3d) 0.002319499 - 3.024576154
21 N1 Ryd(4d) 0.000046586 - 4.199863521
22 N1 Ryd(3d) 0.002319499 - 3.024576154
23 N1 Ryd(4d) 0.000046586 - 4.199863521
24 N1 Ryd(3d) 0.002995206 - 3.411004469
25 N1 Ryd(4d) 0.000084097 - 4.933613739
26 N1 Ryd(3d) 0.000233738 - 3.016821388
27 N1 Ryd(4d) 0.000069265 - 4.193840516
28 O2 Cor(1S) 1.999795853 - -18.725390251
29 O2 Val(2S) 1.775206745 - -0.689928836
30 O2 Ryd(4S) 0.000743514 - 1.611178815
31 O2 Ryd(3S) 0.000438829 - 1.455987838
32 O2 Ryd(5S) 0.000000193 - 49.800432713
33 O2 Val(2p) 1.915331696 - -0.073789857
34 O2 Ryd(3p) 0.002357343 - 0.651066887
35 O2 Ryd(4p) 0.000074759 - 1.412837112
36 O2 Ryd(5p) 0.000007944 - 5.037244304
37 O2 Val(2p) 1.248011672 - -0.043620350
38 O2 Ryd(3p) 0.002734898 - 0.600479619
39 O2 Ryd(4p) 0.000104462 - 1.367235573
40 O2 Ryd(5p) 0.000158431 - 5.445486337
41 O2 Val(2p) 1.605436215 - -0.069106997
42 O2 Ryd(3p) 0.001780181 - 0.614135873
43 O2 Ryd(4p) 0.000117655 - 1.291475963
44 O2 Ryd(5p) 0.000002358 - 4.955904455
45 O2 Ryd(3d) 0.004160172 - 2.041353773
46 O2 Ryd(4d) 0.000039361 - 7.183275703
47 O2 Ryd(3d) 0.000354473 - 1.700056277
48 O2 Ryd(4d) 0.000020463 - 6.917757774
49 O2 Ryd(3d) 0.004886647 - 1.805966781
50 O2 Ryd(4d) 0.000059674 - 7.037318931
51 O2 Ryd(3d) 0.004938298 - 2.188299316
52 O2 Ryd(4d) 0.000042610 - 7.187928340
53 O2 Ryd(3d) 0.001318805 - 1.872125971
54 O2 Ryd(4d) 0.000016929 - 7.021288918
55 O3 Cor(1S) 1.999795853 - -18.725390251
56 O3 Val(2S) 1.775206745 - -0.689928836
57 O3 Ryd(4S) 0.000743514 - 1.611178816
58 O3 Ryd(3S) 0.000438829 - 1.455987838
59 O3 Ryd(5S) 0.000000193 - 49.800432714
60 O3 Val(2p) 1.414841678 - -0.051162727
61 O3 Ryd(3p) 0.002640510 - 0.613126436
62 O3 Ryd(4p) 0.000097036 - 1.378635957
63 O3 Ryd(5p) 0.000120809 - 5.343425829
64 O3 Val(2p) 1.748501690 - -0.066247480
65 O3 Ryd(3p) 0.002451732 - 0.638420070
66 O3 Ryd(4p) 0.000082185 - 1.401436727
67 O3 Ryd(5p) 0.000045566 - 5.139304813
68 O3 Val(2p) 1.605436215 - -0.069106997
69 O3 Ryd(3p) 0.001780181 - 0.614135873
70 O3 Ryd(4p) 0.000117655 - 1.291475962
71 O3 Ryd(5p) 0.000002358 - 4.955904455
72 O3 Ryd(3d) 0.004743767 - 2.151562931
73 O3 Ryd(4d) 0.000041798 - 7.186765181
74 O3 Ryd(3d) 0.003753604 - 1.779489155
75 O3 Ryd(4d) 0.000049872 - 7.007428642
76 O3 Ryd(3d) 0.001487517 - 1.726533903
77 O3 Ryd(4d) 0.000030266 - 6.947648063
78 O3 Ryd(3d) 0.004354704 - 2.078090159
79 O3 Ryd(4d) 0.000040174 - 7.184438862
80 O3 Ryd(3d) 0.001318805 - 1.872125971
81 O3 Ryd(4d) 0.000016929 - 7.021288918
82 O4 Cor(1S) 1.999795853 - -18.725390251
83 O4 Val(2S) 1.775206745 - -0.689928836
84 O4 Ryd(4S) 0.000743514 - 1.611178815
85 O4 Ryd(3S) 0.000438829 - 1.455987838
86 O4 Ryd(5S) 0.000000193 - 49.800432714
87 O4 Val(2p) 1.414841678 - -0.051162727
88 O4 Ryd(3p) 0.002640510 - 0.613126436
89 O4 Ryd(4p) 0.000097036 - 1.378635957
90 O4 Ryd(5p) 0.000120809 - 5.343425829
91 O4 Val(2p) 1.748501690 - -0.066247480
92 O4 Ryd(3p) 0.002451732 - 0.638420070
93 O4 Ryd(4p) 0.000082185 - 1.401436727
94 O4 Ryd(5p) 0.000045566 - 5.139304813
95 O4 Val(2p) 1.605436215 - -0.069106997
96 O4 Ryd(3p) 0.001780181 - 0.614135873
97 O4 Ryd(4p) 0.000117655 - 1.291475962
98 O4 Ryd(5p) 0.000002358 - 4.955904455
99 O4 Ryd(3d) 0.004743767 - 2.151562931
100 O4 Ryd(4d) 0.000041798 - 7.186765181
101 O4 Ryd(3d) 0.003753604 - 1.779489155
102 O4 Ryd(4d) 0.000049872 - 7.007428642
103 O4 Ryd(3d) 0.001487517 - 1.726533903
104 O4 Ryd(4d) 0.000030266 - 6.947648063
105 O4 Ryd(3d) 0.004354704 - 2.078090159
106 O4 Ryd(4d) 0.000040174 - 7.184438862
107 O4 Ryd(3d) 0.001318805 - 1.872125971
108 O4 Ryd(4d) 0.000016929 - 7.021288918

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(O2) 1s(33.33%)p2.00(66.61%)d0.00(0.06%) 1.030131371 - -0.132407470
2 BD(1)O2(N1) 2s(22.12%)p3.50(77.39%)d0.02(0.49%) 1.049189480 - -0.118276423
3 BD(1)N1(O3) 1s(33.33%)p2.00(66.61%)d0.00(0.06%) 1.030131371 - -0.132407470
4 BD(1)O3(N1) 3s(22.12%)p3.50(77.39%)d0.02(0.49%) 1.049189480 - -0.118276423
5 BD(1)N1(O4) 1s(33.33%)p2.00(66.61%)d0.00(0.06%) 1.030131371 - -0.132407470
6 BD(1)O4(N1) 4s(22.12%)p3.50(77.39%)d0.02(0.49%) 1.049189480 - -0.118276423
7 BD(2)N1(O4) 1s(0.00%)p1.00(99.83%)d0.00(0.17%) 1.155308616 - -0.102282038
8 BD(2)O4(N1) 4s(0.00%)p1.00(99.69%)d0.00(0.31%) 1.610207140 - -0.070521576
9 BD(1)O2(O3) 2s(0.00%)p1.00(99.69%)d0.00(0.31%) 1.609998529 - -0.071158662
10 BD(1)O3(O2) 3s(0.00%)p1.00(99.69%)d0.00(0.31%) 1.609998529 - -0.071158662
11 CR(1)N1 s(100.00%) 1.999761833 - -14.228741866
12 CR(1)O2 s(100.00%)p0.00(0.00%) 1.999794859 - -18.726474506
13 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999794859 - -18.726474506
14 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999794859 - -18.726474506
15 LP(1)O2 s(77.87%)p0.28(22.12%)d0.00(0.02%) 1.982192723 - -0.602570785
16 LP(2)O2 s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.919326039 - -0.075635698
17 LP(1)O3 s(77.87%)p0.28(22.12%)d0.00(0.02%) 1.982192723 - -0.602570785
18 LP(2)O3 s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.919326039 - -0.075635698
19 LP(1)O4 s(77.87%)p0.28(22.12%)d0.00(0.02%) 1.982192723 - -0.602570785
20 LP(2)O4 s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.919326039 - -0.075635698
21 RY(1)N1 s(0.00%)p1.00(94.68%)d0.06(5.32%) 0.018210785 - 1.246390774
22 RY*(2)N1 s(0.00%)p1.00(94.68%)d0.06(5.32%) 0.018210785 - 1.246390774
23 RY*(3)N1 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.004352299 - 2.706040794
24 RY*(4)N1 s(0.00%)p1.00(37.48%)d1.67(62.52%) 0.003079245 - 2.338445380
25 RY*(5)N1 s(0.00%)p1.00(37.48%)d1.67(62.52%) 0.003079245 - 2.338445380
26 RY*(6)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.002366085 - 2.710887137
27 RY*(7)N1 s(81.53%)p0.00(0.00%)d0.23(18.47%) 0.000716836 - 2.149142609
28 RY*(8)N1 s(0.00%)p1.00(67.99%)d0.47(32.01%) 0.000038017 - 1.622683481
29 RY*(9)N1 s(0.00%)p1.00(67.99%)d0.47(32.01%) 0.000038017 - 1.622683481
30 RY*(10)N1 s(27.71%)p0.00(0.00%)d2.61(72.29%) 0.000023179 - 5.493343471
31 RY*(11)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.842905491
32 RY*(12)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 3.513072841
33 RY*(13)N1 s(0.00%)p1.00(99.61%)d0.00(0.39%) 0.000000000 - 4.233807522
34 RY*(14)N1 s(0.00%)p1.00(0.33%)d99.99(99.67%) -0.000000000 - 4.877119360
35 RY*(15)N1 s(90.41%)p0.00(0.00%)d0.11(9.59%) 0.000000006 - 30.417776593
36 RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 4.513552538
37 RY*(17)N1 s(99.97%)p0.00(0.00%)d0.00(0.03%) 0.000000000 - 1.818021166
38 RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.513552538
39 RY*(19)N1 s(0.00%)p1.00(99.61%)d0.00(0.39%) 0.000000000 - 4.234216248
40 RY*(20)N1 s(0.00%)p1.00(0.33%)d99.99(99.67%) -0.000000000 - 4.876710634
41 RY*(21)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.872403899
42 RY*(22)N1 s(0.39%)p0.00(0.00%)d99.99(99.61%) 0.000000391 - 4.352632693
43 RY*(1)O2 s(0.00%)p1.00(94.82%)d0.05(5.18%) 0.002167114 - 1.007815203
44 RY*(2)O2 s(0.00%)p1.00(97.59%)d0.02(2.41%) 0.002139574 - 0.719045006
45 RY*(3)O2 s(25.51%)p2.58(65.83%)d0.34(8.66%) 0.001945221 - 1.113979987
46 RY*(4)O2 s(0.00%)p1.00(1.97%)d49.64(98.03%) 0.000492024 - 1.827696349
47 RY*(5)O2 s(0.00%)p1.00(8.40%)d10.90(91.60%) 0.000460414 - 2.090108909
48 RY*(6)O2 s(2.26%)p10.73(24.22%)d32.58(73.52%) 0.000332905 - 2.220087432
49 RY*(7)O2 s(0.00%)p1.00(85.51%)d0.17(14.49%) 0.000045198 - 2.245779409
50 RY*(8)O2 s(37.35%)p1.43(53.24%)d0.25(9.41%) 0.000030557 - 3.221327971
51 RY*(9)O2 s(30.83%)p2.11(64.95%)d0.14(4.23%) 0.000002712 - 3.228484477
52 RY*(10)O2 s(99.92%)p0.00(0.04%)d0.00(0.04%) 0.000000009 - 49.691018667
53 RY*(11)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.103693489
54 RY*(12)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 4.957129341
55 RY*(13)O2 s(0.00%)p1.00(98.83%)d0.01(1.17%) 0.000000047 - 4.902330845
56 RY*(14)O2 s(0.00%)p1.00(9.86%)d9.14(90.14%) 0.000000004 - 6.370359452
57 RY*(15)O2 s(97.56%)p0.01(1.33%)d0.01(1.11%) 0.000009181 - 1.112275482
58 RY*(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 6.772590322
59 RY*(17)O2 s(0.00%)p1.00(0.45%)d99.99(99.55%) 0.000000000 - 1.813469594
60 RY*(18)O2 s(0.00%)p1.00(3.07%)d31.58(96.93%) 0.000000000 - 6.842273419
61 RY*(19)O2 s(1.34%)p62.89(84.06%)d10.92(14.60%) 0.000005947 - 2.070588415
62 RY*(20)O2 s(1.31%)p3.11(4.07%)d72.35(94.62%) 0.000000196 - 6.923293719
63 RY*(21)O2 s(3.94%)p0.58(2.28%)d23.80(93.78%) 0.000007299 - 1.966498170
64 RY*(22)O2 s(0.01%)p1.00(0.48%)d99.99(99.51%) 0.000000151 - 6.991271398
65 RY*(1)O3 s(0.00%)p1.00(94.82%)d0.05(5.18%) 0.002167114 - 1.007815203
66 RY*(2)O3 s(0.00%)p1.00(97.59%)d0.02(2.41%) 0.002139574 - 0.719045006
67 RY*(3)O3 s(25.51%)p2.58(65.83%)d0.34(8.66%) 0.001945221 - 1.113979987
68 RY*(4)O3 s(0.00%)p1.00(1.97%)d49.64(98.03%) 0.000492024 - 1.827696349
69 RY*(5)O3 s(0.00%)p1.00(8.40%)d10.90(91.60%) 0.000460414 - 2.090108909
70 RY*(6)O3 s(2.26%)p10.73(24.22%)d32.58(73.52%) 0.000332905 - 2.220087432
71 RY*(7)O3 s(0.00%)p1.00(85.51%)d0.17(14.49%) 0.000045198 - 2.245779409
72 RY*(8)O3 s(37.35%)p1.43(53.24%)d0.25(9.41%) 0.000030557 - 3.221327968
73 RY*(9)O3 s(10.94%)p7.93(86.75%)d0.21(2.31%) 0.000000978 - 4.310485542
74 RY*(10)O3 s(3.93%)p21.23(83.47%)d3.20(12.60%) 0.000006557 - 1.841667980
75 RY*(11)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.103693489
76 RY*(12)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 4.957138811
77 RY*(13)O3 s(15.49%)p4.96(76.89%)d0.49(7.63%) 0.000000918 - 4.260918856
78 RY*(14)O3 s(3.08%)p2.11(6.48%)d29.40(90.44%) 0.000000017 - 6.554782871
79 RY*(15)O3 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.000000000 - 1.810511429
80 RY*(16)O3 s(0.00%)p1.00(2.30%)d42.52(97.70%) -0.000000000 - 6.827645993
81 RY*(17)O3 s(99.92%)p0.00(0.04%)d0.00(0.04%) 0.000000008 - 49.689312228
82 RY*(18)O3 s(0.00%)p1.00(0.78%)d99.99(99.22%) 0.000000000 - 6.790166445
83 RY*(19)O3 s(97.61%)p0.01(1.45%)d0.01(0.94%) 0.000009138 - 1.137415726
84 RY*(20)O3 s(0.38%)p21.04(8.06%)d99.99(91.56%) 0.000000076 - 6.517312804
85 RY*(21)O3 s(3.56%)p0.64(2.28%)d26.46(94.16%) 0.000007697 - 1.954935490
86 RY*(22)O3 s(0.00%)p1.00(0.48%)d99.99(99.51%) 0.000000157 - 6.989289129
87 RY*(1)O4 s(0.00%)p1.00(97.59%)d0.02(2.41%) 0.002139574 - 0.719045006
88 RY*(2)O4 s(0.00%)p1.00(96.79%)d0.03(3.21%) 0.002075590 - 0.989650738
89 RY*(3)O4 s(25.51%)p2.58(65.83%)d0.34(8.66%) 0.001945221 - 1.113979987
90 RY*(4)O4 s(0.00%)p1.00(8.40%)d10.90(91.60%) 0.000460414 - 2.090108909
91 RY*(5)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000374937 - 1.845223728
92 RY*(6)O4 s(2.26%)p10.73(24.22%)d32.58(73.52%) 0.000332905 - 2.220087432
93 RY*(7)O4 s(0.00%)p1.00(85.51%)d0.17(14.49%) 0.000045198 - 2.245779408
94 RY*(8)O4 s(37.35%)p1.43(53.24%)d0.25(9.41%) 0.000030557 - 3.221327972
95 RY*(9)O4 s(11.06%)p7.83(86.65%)d0.21(2.28%) 0.000000961 - 4.304032360
96 RY*(10)O4 s(4.08%)p20.51(83.63%)d3.02(12.30%) 0.000006547 - 1.832680384
97 RY*(11)O4 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 1.103695403
98 RY*(12)O4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 4.957133524
99 RY*(13)O4 s(15.78%)p4.89(77.15%)d0.45(7.07%) 0.000000895 - 4.227532761
100 RY*(14)O4 s(2.72%)p2.18(5.93%)d33.56(91.35%) 0.000000034 - 6.600662677
101 RY*(15)O4 s(0.00%)p1.00(0.44%)d99.99(99.56%) -0.000000000 - 1.813004450
102 RY*(16)O4 s(0.00%)p1.00(2.29%)d42.68(97.71%) 0.000000000 - 6.825021043
103 RY*(17)O4 s(99.92%)p0.00(0.04%)d0.00(0.04%) 0.000000008 - 49.694736416
104 RY*(18)O4 s(0.00%)p1.00(0.78%)d99.99(99.22%) 0.000000000 - 6.790301747
105 RY*(19)O4 s(97.59%)p0.02(1.49%)d0.01(0.92%) 0.000009139 - 1.132024100
106 RY*(20)O4 s(0.34%)p23.72(8.13%)d99.99(91.52%) 0.000000078 - 6.514111687
107 RY*(21)O4 s(3.40%)p0.70(2.39%)d27.67(94.21%) 0.000007726 - 1.960880363
108 RY*(22)O4 s(0.00%)p1.00(0.48%)d99.99(99.51%) 0.000000157 - 6.989459877

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-O2 583, 584 1.997443628 - -0.823046146
2 BD(1)N1-O3 585, 586 1.997443628 - -0.823046146
3 BD(1)N1-O4 587, 588 1.997443628 - -0.823046146
4 BD(2)N1-O4 589, 590 1.997424738 - -0.219204411
5 BD*(1)O2-O3 1.997258977 - -0.090352873
6 BD(1)O2-O3 591, 592 1.222738079 - -0.051964450
7 CR(1)N1 593 1.999761833 - -14.228741866
8 CR(1)O2 594 1.999794858 - -18.726474496
9 CR(1)O3 595 1.999794859 - -18.726474506
10 CR(1)O4 596 1.999794859 - -18.726474506
11 LP(1)O2 597 1.982192722 - -0.602570784
12 LP(2)O2 598 1.919326039 - -0.075635698
13 LP(1)O3 599 1.982192723 - -0.602570785
14 LP(2)O3 600 1.919326039 - -0.075635698
15 LP(1)O4 601 1.982192723 - -0.602570785
16 LP(2)O4 602 1.919326039 - -0.075635698
17 RY(1)N1 603 0.018210785 - 1.246390774
18 RY*(2)N1 604 0.018210785 - 1.246390774
19 RY*(3)N1 605 0.004352299 - 2.706040794
20 RY*(4)N1 606 0.003079245 - 2.338445380
21 RY*(5)N1 607 0.003079245 - 2.338445380
22 RY*(6)N1 608 0.002366085 - 2.710887137
23 RY*(7)N1 609 0.000716836 - 2.149142609
24 RY*(8)N1 610 0.000038017 - 1.622683481
25 RY*(9)N1 611 0.000038017 - 1.622683481
26 RY*(10)N1 612 0.000023179 - 5.493343471
27 RY*(11)N1 613 -0.000000000 - 0.842905491
28 RY*(12)N1 614 -0.000000000 - 3.513072841
29 RY*(13)N1 615 0.000000000 - 4.233807522
30 RY*(14)N1 616 -0.000000000 - 4.877119360
31 RY*(15)N1 617 0.000000006 - 30.417776593
32 RY*(16)N1 618 -0.000000000 - 4.513552538
33 RY*(17)N1 619 0.000000000 - 1.818021166
34 RY*(18)N1 620 0.000000000 - 4.513552538
35 RY*(19)N1 621 0.000000000 - 4.234216248
36 RY*(20)N1 622 0.000000000 - 4.876710634
37 RY*(21)N1 623 -0.000000000 - 0.872403899
38 RY*(22)N1 624 0.000000391 - 4.352632693
39 RY*(1)O2 625 0.002167114 - 1.007815203
40 RY*(2)O2 626 0.002139574 - 0.719045006
41 RY*(3)O2 627 0.001945221 - 1.113979987
42 RY*(4)O2 628 0.000492024 - 1.827696349
43 RY*(5)O2 629 0.000460414 - 2.090108909
44 RY*(6)O2 630 0.000332905 - 2.220087432
45 RY*(7)O2 631 0.000045198 - 2.245779409
46 RY*(8)O2 632 0.000030557 - 3.221327971
47 RY*(9)O2 633 0.000002712 - 3.228484477
48 RY*(10)O2 634 0.000000009 - 49.691018667
49 RY*(11)O2 635 0.000000000 - 1.103693489
50 RY*(12)O2 636 0.000000000 - 4.957129341
51 RY*(13)O2 637 0.000000047 - 4.902330845
52 RY*(14)O2 638 0.000000004 - 6.370359452
53 RY*(15)O2 639 0.000009181 - 1.112275482
54 RY*(16)O2 640 -0.000000000 - 6.772590322
55 RY*(17)O2 641 0.000000000 - 1.813469594
56 RY*(18)O2 642 0.000000000 - 6.842273419
57 RY*(19)O2 643 0.000005947 - 2.070588415
58 RY*(20)O2 644 0.000000196 - 6.923293719
59 RY*(21)O2 645 0.000007299 - 1.966498170
60 RY*(22)O2 646 0.000000151 - 6.991271398
61 RY*(1)O3 647 0.002167114 - 1.007815203
62 RY*(2)O3 648 0.002139574 - 0.719045006
63 RY*(3)O3 649 0.001945221 - 1.113979987
64 RY*(4)O3 650 0.000492024 - 1.827696349
65 RY*(5)O3 651 0.000460414 - 2.090108909
66 RY*(6)O3 652 0.000332905 - 2.220087432
67 RY*(7)O3 653 0.000045198 - 2.245779409
68 RY*(8)O3 654 0.000030557 - 3.221327968
69 RY*(9)O3 655 0.000000978 - 4.310485542
70 RY*(10)O3 656 0.000006557 - 1.841667980
71 RY*(11)O3 657 0.000000000 - 1.103693489
72 RY*(12)O3 658 0.000000000 - 4.957138811
73 RY*(13)O3 659 0.000000918 - 4.260918856
74 RY*(14)O3 660 0.000000017 - 6.554782871
75 RY*(15)O3 661 0.000000000 - 1.810511429
76 RY*(16)O3 662 0.000000000 - 6.827645993
77 RY*(17)O3 663 0.000000008 - 49.689312228
78 RY*(18)O3 664 0.000000000 - 6.790166445
79 RY*(19)O3 665 0.000009138 - 1.137415726
80 RY*(20)O3 666 0.000000076 - 6.517312804
81 RY*(21)O3 667 0.000007697 - 1.954935490
82 RY*(22)O3 668 0.000000157 - 6.989289129
83 RY*(1)O4 669 0.002139574 - 0.719045006
84 RY*(2)O4 670 0.002075590 - 0.989650738
85 RY*(3)O4 671 0.001945221 - 1.113979987
86 RY*(4)O4 672 0.000460414 - 2.090108909
87 RY*(5)O4 673 0.000374937 - 1.845223728
88 RY*(6)O4 674 0.000332905 - 2.220087432
89 RY*(7)O4 675 0.000045198 - 2.245779408
90 RY*(8)O4 676 0.000030557 - 3.221327972
91 RY*(9)O4 677 0.000000961 - 4.304032360
92 RY*(10)O4 678 0.000006547 - 1.832680384
93 RY*(11)O4 679 -0.000000000 - 1.103695403
94 RY*(12)O4 680 0.000000000 - 4.957133524
95 RY*(13)O4 681 0.000000895 - 4.227532761
96 RY*(14)O4 682 0.000000034 - 6.600662677
97 RY*(15)O4 683 -0.000000000 - 1.813004450
98 RY*(16)O4 684 0.000000000 - 6.825021043
99 RY*(17)O4 685 0.000000008 - 49.694736416
100 RY*(18)O4 686 0.000000000 - 6.790301747
101 RY*(19)O4 687 0.000009139 - 1.132024100
102 RY*(20)O4 688 0.000000078 - 6.514111687
103 RY*(21)O4 689 0.000007726 - 1.960880363
104 RY*(22)O4 690 0.000000157 - 6.989459877
105 BD*(1)N1-O2 0.081877223 - 0.572362254
106 BD*(1)N1-O3 0.081877223 - 0.572362254
107 BD*(1)N1-O4 0.081877223 - 0.572362254
108 BD*(2)N1-O4 0.768091017 - 0.046400797

Quote

LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE.