WebMO Job Summary

385484: HN3 hydrazoic acid, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry HN3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -164.841279023 Hartree
Dipole Moment 1.8708 Debye
Server class (387067)
CPU time 76.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 616.4467662 20.56245078053
b 12.1396331 0.40493457310
c 11.9051853 0.39711423628

Partial Charges

Atom Symbol Charge
1 N -0.684122  
2 N 0.540744  
3 N -0.100834  
4 H 0.244212  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.50482
2 - 2 - -14.39925
3 - 2 - -14.37149
4 - 2 - -1.16484
5 - 2 - -0.99605
6 - 2 - -0.63557
7 - 2 - -0.52705
8 - 2 - -0.52601
9 - 2 - -0.46906
10 - 2 - -0.34034
11 - 2 - -0.28904
12 - 0 - -0.04724
13 - 0 - -0.0092
14 - 0 - 0.0092
15 - 0 - 0.06979
16 - 0 - 0.08811
17 - 0 - 0.09603
18 - 0 - 0.10243
19 - 0 - 0.12241
20 - 0 - 0.14087
21 - 0 - 0.1648
22 - 0 - 0.1964
23 - 0 - 0.20326
24 - 0 - 0.21114
25 - 0 - 0.24286
26 - 0 - 0.30576
27 - 0 - 0.32816
28 - 0 - 0.52777
29 - 0 - 0.57596
30 - 0 - 0.67367
31 - 0 - 0.69289
32 - 0 - 0.70883
33 - 0 - 0.73633
34 - 0 - 0.73895
35 - 0 - 0.76035
36 - 0 - 0.77952
37 - 0 - 0.8032
38 - 0 - 0.83119
39 - 0 - 0.8461
40 - 0 - 0.85288
41 - 0 - 0.94897
42 - 0 - 0.95667
43 - 0 - 0.99909
44 - 0 - 1.06356
45 - 0 - 1.13486
46 - 0 - 1.19243
47 - 0 - 1.28801
48 - 0 - 1.30913
49 - 0 - 1.43508
50 - 0 - 1.50187
51 - 0 - 1.56923
52 - 0 - 1.77933
53 - 0 - 1.84851
54 - 0 - 1.92586
55 - 0 - 1.96371
56 - 0 - 1.97851
57 - 0 - 2.15643
58 - 0 - 2.47827
59 - 0 - 2.61991
60 - 0 - 2.63301
61 - 0 - 3.61361
62 - 0 - 3.70697
63 - 0 - 3.8878
64 - 0 - 3.96211
65 - 0 - 4.03942
66 - 0 - 4.20313
67 - 0 - 4.35873
68 - 0 - 4.43855
69 - 0 - 4.51215
70 - 0 - 4.5553
71 - 0 - 4.56091
72 - 0 - 4.58447
73 - 0 - 4.60863
74 - 0 - 4.70531
75 - 0 - 4.7573
76 - 0 - 4.80411
77 - 0 - 4.93053
78 - 0 - 4.94252
79 - 0 - 4.95649
80 - 0 - 5.07573
81 - 0 - 5.1951
82 - 0 - 5.20337
83 - 0 - 5.66845
84 - 0 - 6.1803
85 - 0 - 35.20949
86 - 0 - 35.5393
87 - 0 - 36.09892
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.53790  
2 N 0.23298  
3 N -0.06513  
4 H 0.37005  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999458559 - -14.215309351
2 N1 Val(2S) 1.487064131 - -0.582088750
3 N1 Ryd(4S) 0.001944301 - 1.242901689
4 N1 Ryd(3S) 0.000321595 - 0.660086229
5 N1 Ryd(5S) 0.000003044 - 35.216809037
6 N1 Val(2p) 1.405620281 - -0.223338838
7 N1 Ryd(3p) 0.002984800 - 0.615747304
8 N1 Ryd(4p) 0.000073734 - 1.856704453
9 N1 Ryd(5p) 0.000013748 - 2.650133425
10 N1 Val(2p) 1.087918905 - -0.182969660
11 N1 Ryd(3p) 0.004602289 - 0.468387411
12 N1 Ryd(4p) 0.000126224 - 2.341852378
13 N1 Ryd(5p) 0.000043595 - 2.678952113
14 N1 Val(2p) 1.522939679 - -0.245146328
15 N1 Ryd(3p) 0.004629700 - 0.530271293
16 N1 Ryd(4p) 0.000036593 - 1.639957531
17 N1 Ryd(5p) 0.000010086 - 2.585604810
18 N1 Ryd(3d) 0.004462803 - 1.317924606
19 N1 Ryd(4d) 0.000154240 - 4.809149310
20 N1 Ryd(3d) 0.001829041 - 1.044907091
21 N1 Ryd(4d) 0.000038750 - 4.596050620
22 N1 Ryd(3d) 0.004803082 - 1.306697676
23 N1 Ryd(4d) 0.000086035 - 4.756928970
24 N1 Ryd(3d) 0.005159473 - 1.878964797
25 N1 Ryd(4d) 0.000135816 - 5.045466032
26 N1 Ryd(3d) 0.003424321 - 1.384756365
27 N1 Ryd(4d) 0.000013368 - 4.799480935
28 N2 Cor(1S) 1.999497828 - -14.340772734
29 N2 Val(2S) 1.070246759 - -0.476061672
30 N2 Ryd(3S) 0.001394178 - 0.592217887
31 N2 Ryd(4S) 0.000082404 - 3.326925818
32 N2 Ryd(5S) 0.000016066 - 31.814472650
33 N2 Val(2p) 1.232597569 - -0.312217026
34 N2 Ryd(3p) 0.001909916 - 0.579934738
35 N2 Ryd(4p) 0.000052085 - 0.995454615
36 N2 Ryd(5p) 0.000052721 - 3.230012643
37 N2 Val(2p) 1.201650764 - -0.290014022
38 N2 Ryd(3p) 0.015837151 - 0.927158616
39 N2 Ryd(4p) 0.000236410 - 1.298464349
40 N2 Ryd(5p) 0.000042947 - 3.836445514
41 N2 Val(2p) 1.237760127 - -0.308192168
42 N2 Ryd(3p) 0.000351248 - 0.583055111
43 N2 Ryd(4p) 0.000056610 - 0.958079911
44 N2 Ryd(5p) 0.000012781 - 3.202353773
45 N2 Ryd(3d) 0.001540326 - 3.162803151
46 N2 Ryd(4d) 0.000024304 - 4.039112467
47 N2 Ryd(4d) 0.000069034 - 3.090326964
48 N2 Ryd(3d) 0.000001139 - 2.755927085
49 N2 Ryd(3d) 0.002668865 - 3.034794846
50 N2 Ryd(4d) 0.000018488 - 3.961185367
51 N2 Ryd(3d) 0.000598862 - 3.689869016
52 N2 Ryd(4d) 0.000110098 - 3.876816459
53 N2 Ryd(4d) 0.000162257 - 3.326271414
54 N2 Ryd(3d) 0.000026450 - 3.143270030
55 N3 Cor(1S) 1.999623631 - -14.178479332
56 N3 Val(2S) 1.614523304 - -0.614659903
57 N3 Ryd(4S) 0.005806170 - 1.092977748
58 N3 Ryd(3S) 0.000119086 - 1.020495427
59 N3 Ryd(5S) 0.000001399 - 34.815690375
60 N3 Val(2p) 0.983725053 - -0.204537235
61 N3 Ryd(3p) 0.002199373 - 0.616280415
62 N3 Ryd(4p) 0.000028245 - 0.879481900
63 N3 Ryd(5p) 0.000032846 - 3.323389952
64 N3 Val(2p) 1.220327931 - -0.157447849
65 N3 Ryd(3p) 0.002173976 - 0.591174296
66 N3 Ryd(4p) 0.000129433 - 1.413430693
67 N3 Ryd(5p) 0.000116700 - 3.526313371
68 N3 Val(2p) 1.213105523 - -0.216848234
69 N3 Ryd(3p) 0.004506645 - 0.616570139
70 N3 Ryd(4p) 0.000025536 - 0.852889826
71 N3 Ryd(5p) 0.000014162 - 3.315991368
72 N3 Ryd(3d) 0.005787645 - 1.669338811
73 N3 Ryd(4d) 0.000084138 - 4.621677735
74 N3 Ryd(3d) 0.000385008 - 1.264696507
75 N3 Ryd(4d) 0.000007802 - 4.422163061
76 N3 Ryd(3d) 0.006005639 - 1.530164864
77 N3 Ryd(4d) 0.000078652 - 4.563048132
78 N3 Ryd(3d) 0.004730969 - 2.065748966
79 N3 Ryd(4d) 0.000070559 - 4.728981969
80 N3 Ryd(3d) 0.001503135 - 1.557090484
81 N3 Ryd(4d) 0.000021003 - 4.533882551
82 H4 Val(1S) 0.627922349 - 0.022100303
83 H4 Ryd(2S) 0.000594396 - 0.609175352
84 H4 Ryd(3S) 0.000316990 - 2.205510529
85 H4 Ryd(2p) 0.000419348 - 2.647907171
86 H4 Ryd(2p) 0.000137998 - 2.012954641
87 H4 Ryd(2p) 0.000559773 - 1.786303007

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(N2) 1s(26.65%)p2.74(72.90%)d0.02(0.45%) 0.866747528 - -0.178713937
2 BD(1)N2(N1) 2s(49.69%)p1.01(50.29%)d0.00(0.02%) 1.149851946 - -0.414048264
3 BD(1)N1(H4) 1s(19.08%)p4.22(80.54%)d0.02(0.38%) 1.306920644 - -0.291529901
4 BD(1)H4(N1) 4s(99.94%)p0.00(0.06%) 0.628314232 - 0.026700772
5 BD(1)N2(N3) 2s(49.16%)p1.03(50.80%)d0.00(0.04%) 1.135491519 - -0.348782531
6 BD(1)N3(N2) 3s(31.60%)p2.15(67.91%)d0.02(0.50%) 0.888838784 - -0.111950267
7 BD(2)N2(N3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.237591988 - -0.306408662
8 BD(2)N3(N2) 3s(0.00%)p1.00(99.49%)d0.01(0.51%) 1.218816126 - -0.215240960
9 BD(3)N2(N3) 2s(1.13%)p87.47(98.81%)d0.05(0.06%) 1.223561137 - -0.309029375
10 BD(3)N3(N2) 3s(1.42%)p69.10(98.03%)d0.39(0.55%) 0.977349043 - -0.201768972
11 CR(1)N1 s(100.00%)p0.00(0.00%) 1.999446792 - -14.215412170
12 CR(1)N2 s(100.00%) 1.999497902 - -14.340881619
13 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999619753 - -14.180219549
14 LP(1)N1 s(54.25%)p0.84(45.52%)d0.00(0.23%) 1.827084289 - -0.492324531
15 LP(2)N1 s(0.00%)p1.00(99.57%)d0.00(0.43%) 1.530865040 - -0.248722211
16 LP(1)N3 s(67.32%)p0.48(32.59%)d0.00(0.08%) 1.971318331 - -0.622191547
17 RY*(1)N1 s(0.00%)p1.00(96.72%)d0.03(3.28%) 0.003507927 - 0.691403891
18 RY*(2)N1 s(17.46%)p4.40(76.76%)d0.33(5.78%) 0.002586578 - 0.920106751
19 RY*(3)N1 s(36.68%)p1.65(60.68%)d0.07(2.63%) 0.000514984 - 1.235957311
20 RY*(4)N1 s(3.26%)p12.66(41.22%)d17.06(55.53%) 0.000146680 - 2.421468929
21 RY*(5)N1 s(12.48%)p2.51(31.35%)d4.50(56.16%) 0.000052663 - 2.223491917
22 RY*(6)N1 s(2.30%)p14.10(32.49%)d28.30(65.20%) 0.000024979 - 1.461147604
23 RY*(7)N1 s(87.77%)p0.11(9.58%)d0.03(2.66%) 0.000000042 - 0.796194858
24 RY*(8)N1 s(97.36%)p0.01(1.12%)d0.02(1.52%) 0.000000008 - 34.227837235
25 RY*(9)N1 s(2.62%)p33.71(88.38%)d3.43(9.00%) 0.000000002 - 2.248448944
26 RY*(10)N1 s(29.96%)p1.23(36.92%)d1.11(33.12%) 0.000000017 - 1.116825282
27 RY*(11)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.585062027
28 RY*(12)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.589266479
29 RY*(13)N1 s(7.84%)p4.12(32.32%)d7.63(59.84%) 0.000000010 - 1.386303042
30 RY*(14)N1 s(0.62%)p7.12(4.38%)d99.99(95.00%) 0.000000003 - 4.621798690
31 RY*(15)N1 s(0.00%)p1.00(0.75%)d99.99(99.25%) 0.000000000 - 1.046813400
32 RY*(16)N1 s(0.00%)p0.00(0.01%)d1.00(99.99%) -0.000000000 - 4.596726252
33 RY*(17)N1 s(0.00%)p1.00(0.54%)d99.99(99.46%) 0.000000000 - 1.292501030
34 RY*(18)N1 s(0.00%)p1.00(2.41%)d40.44(97.59%) 0.000000000 - 4.662220795
35 RY*(19)N1 s(0.21%)p99.99(83.68%)d77.35(16.11%) 0.000000000 - 1.742016258
36 RY*(20)N1 s(0.22%)p9.05(2.00%)d99.99(97.77%) 0.000000002 - 5.072905397
37 RY*(21)N1 s(0.76%)p99.99(97.68%)d2.05(1.56%) 0.000000000 - 2.660203253
38 RY*(22)N1 s(0.49%)p5.06(2.47%)d99.99(97.04%) 0.000000004 - 4.806884556
39 RY*(1)N2 s(3.41%)p28.29(96.47%)d0.03(0.12%) 0.014527091 - 1.028468043
40 RY*(2)N2 s(0.00%)p1.00(1.23%)d80.07(98.77%) 0.003346305 - 2.841518364
41 RY*(3)N2 s(5.85%)p3.72(21.79%)d12.37(72.36%) 0.001905638 - 2.304994114
42 RY*(4)N2 s(6.54%)p9.71(63.46%)d4.59(30.00%) 0.001118398 - 2.104208828
43 RY*(5)N2 s(80.62%)p0.17(13.34%)d0.07(6.04%) 0.000102444 - 0.962815956
44 RY*(6)N2 s(0.06%)p99.99(98.98%)d15.14(0.96%) 0.000000404 - 3.335444202
45 RY*(7)N2 s(98.57%)p0.01(1.41%)d0.00(0.01%) 0.000000227 - 31.598910621
46 RY*(8)N2 s(0.01%)p99.99(99.98%)d0.34(0.00%) 0.000006495 - 1.224376220
47 RY*(9)N2 s(0.10%)p99.99(99.15%)d7.27(0.75%) 0.000007859 - 3.785750083
48 RY*(10)N2 s(0.00%)p1.00(99.55%)d0.00(0.45%) -0.000000000 - 0.596232316
49 RY*(11)N2 s(0.00%)p1.00(99.68%)d0.00(0.32%) 0.000000000 - 0.962311928
50 RY*(12)N2 s(0.00%)p1.00(99.58%)d0.00(0.42%) 0.000000000 - 3.196520611
51 RY*(13)N2 s(93.78%)p0.01(0.50%)d0.06(5.71%) 0.000001944 - 2.889731325
52 RY*(14)N2 s(0.04%)p4.20(0.17%)d99.99(99.79%) 0.000000262 - 4.089759984
53 RY*(15)N2 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000000 - 3.091585923
54 RY*(16)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.748412333
55 RY*(17)N2 s(0.17%)p99.99(99.37%)d2.80(0.47%) 0.000000100 - 0.978901878
56 RY*(18)N2 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000000 - 4.147358076
57 RY*(19)N2 s(7.95%)p0.60(4.74%)d10.99(87.31%) 0.000002915 - 3.286275739
58 RY*(20)N2 s(0.64%)p0.17(0.11%)d99.99(99.26%) 0.000001546 - 3.933919877
59 RY*(21)N2 s(2.05%)p0.23(0.48%)d47.66(97.47%) 0.000000970 - 3.170820218
60 RY*(22)N2 s(0.23%)p0.62(0.14%)d99.99(99.63%) 0.000000297 - 3.138528615
61 RY*(1)N3 s(0.00%)p1.00(98.03%)d0.02(1.97%) 0.005312841 - 0.671014268
62 RY*(2)N3 s(4.59%)p19.36(88.90%)d1.42(6.50%) 0.002790871 - 0.740780657
63 RY*(3)N3 s(74.60%)p0.31(23.32%)d0.03(2.09%) 0.000766025 - 1.890733313
64 RY*(4)N3 s(7.00%)p10.95(76.67%)d2.33(16.33%) 0.000253042 - 0.749887518
65 RY*(5)N3 s(20.64%)p1.91(39.43%)d1.94(39.93%) 0.000062802 - 2.482491590
66 RY*(6)N3 s(1.31%)p75.51(98.67%)d0.02(0.02%) 0.000000023 - 3.311276825
67 RY*(7)N3 s(99.36%)p0.00(0.40%)d0.00(0.24%) 0.000000009 - 34.828620811
68 RY*(8)N3 s(9.58%)p9.40(90.05%)d0.04(0.37%) 0.000004759 - 0.493437126
69 RY*(9)N3 s(34.34%)p1.90(65.08%)d0.02(0.58%) 0.000000414 - 2.236831334
70 RY*(10)N3 s(35.82%)p1.76(63.17%)d0.03(1.00%) 0.000000008 - 0.993293404
71 RY*(11)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.851384886
72 RY*(12)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 3.324527192
73 RY*(13)N3 s(6.30%)p3.08(19.40%)d11.79(74.30%) 0.000000498 - 1.739376571
74 RY*(14)N3 s(0.08%)p38.51(3.07%)d99.99(96.85%) 0.000000014 - 4.577966599
75 RY*(15)N3 s(0.00%)p1.00(0.12%)d99.99(99.88%) 0.000000000 - 1.261724917
76 RY*(16)N3 s(0.00%)p1.00(0.14%)d99.99(99.86%) -0.000000000 - 4.419481677
77 RY*(17)N3 s(0.00%)p1.00(0.60%)d99.99(99.40%) 0.000000000 - 1.519456048
78 RY*(18)N3 s(0.00%)p1.00(1.62%)d60.84(98.38%) 0.000000000 - 4.516327634
79 RY*(19)N3 s(3.12%)p7.19(22.42%)d23.89(74.46%) 0.000000144 - 1.668141068
80 RY*(20)N3 s(0.56%)p4.45(2.50%)d99.99(96.93%) 0.000000047 - 4.789832180
81 RY*(21)N3 s(2.15%)p3.56(7.64%)d42.02(90.22%) 0.000000017 - 1.336634773
82 RY*(22)N3 s(0.21%)p3.54(0.76%)d99.99(99.03%) 0.000000014 - 4.577656937
83 RY*(1)H4 s(98.21%)p0.02(1.79%) 0.000604090 - 0.653770178
84 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000559773 - 1.786303007
85 RY*(3)H4 s(76.40%)p0.31(23.60%) 0.000399538 - 2.153420262
86 RY*(4)H4 s(24.25%)p3.12(75.75%) 0.000063754 - 2.021059785
87 RY*(5)H4 s(1.20%)p82.49(98.80%) 0.000009467 - 2.642696999

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-N2 2848, 2849 1.996230217 - -1.089498214
2 BD(1)N1-H4 2850, 2851 1.919175769 - -0.634416448
3 BD(1)N2-N3 2852, 2853 1.997592171 - -1.210336748
4 BD(2)N2-N3 2854, 2855 1.996486871 - -0.479813425
5 BD(3)N2-N3 2856, 2857 1.987502464 - -0.510983612
6 CR(1)N1 2858 1.999446792 - -14.215412170
7 CR(1)N2 2859 1.999497902 - -14.340881619
8 CR(1)N3 2860 1.999619752 - -14.180219542
9 LP(1)N1 2861 1.827084289 - -0.492324531
10 LP(2)N1 2862 1.530865040 - -0.248722211
11 LP(1)N3 2863 1.971318330 - -0.622191547
12 RY*(1)N1 2864 0.003507927 - 0.691403891
13 RY*(2)N1 2865 0.002586578 - 0.920106751
14 RY*(3)N1 2866 0.000514984 - 1.235957311
15 RY*(4)N1 2867 0.000146680 - 2.421468929
16 RY*(5)N1 2868 0.000052663 - 2.223491917
17 RY*(6)N1 2869 0.000024979 - 1.461147604
18 RY*(7)N1 2870 0.000000042 - 0.796194858
19 RY*(8)N1 2871 0.000000008 - 34.227837235
20 RY*(9)N1 2872 0.000000002 - 2.248448944
21 RY*(10)N1 2873 0.000000017 - 1.116825282
22 RY*(11)N1 2874 0.000000000 - 1.585062027
23 RY*(12)N1 2875 0.000000000 - 2.589266479
24 RY*(13)N1 2876 0.000000010 - 1.386303042
25 RY*(14)N1 2877 0.000000003 - 4.621798690
26 RY*(15)N1 2878 0.000000000 - 1.046813400
27 RY*(16)N1 2879 -0.000000000 - 4.596726252
28 RY*(17)N1 2880 0.000000000 - 1.292501030
29 RY*(18)N1 2881 0.000000000 - 4.662220795
30 RY*(19)N1 2882 0.000000000 - 1.742016258
31 RY*(20)N1 2883 0.000000002 - 5.072905397
32 RY*(21)N1 2884 0.000000000 - 2.660203253
33 RY*(22)N1 2885 0.000000004 - 4.806884556
34 RY*(1)N2 2886 0.014527091 - 1.028468043
35 RY*(2)N2 2887 0.003346305 - 2.841518364
36 RY*(3)N2 2888 0.001905638 - 2.304994114
37 RY*(4)N2 2889 0.001118398 - 2.104208828
38 RY*(5)N2 2890 0.000102444 - 0.962815956
39 RY*(6)N2 2891 0.000000404 - 3.335444202
40 RY*(7)N2 2892 0.000000227 - 31.598910621
41 RY*(8)N2 2893 0.000006495 - 1.224376220
42 RY*(9)N2 2894 0.000007859 - 3.785750083
43 RY*(10)N2 2895 0.000000000 - 0.596232316
44 RY*(11)N2 2896 0.000000000 - 0.962311928
45 RY*(12)N2 2897 -0.000000000 - 3.196520611
46 RY*(13)N2 2898 0.000001944 - 2.889731325
47 RY*(14)N2 2899 0.000000262 - 4.089759984
48 RY*(15)N2 2900 0.000000000 - 3.091585923
49 RY*(16)N2 2901 0.000000000 - 2.748412333
50 RY*(17)N2 2902 0.000000100 - 0.978901878
51 RY*(18)N2 2903 0.000000000 - 4.147358076
52 RY*(19)N2 2904 0.000002915 - 3.286275739
53 RY*(20)N2 2905 0.000001546 - 3.933919877
54 RY*(21)N2 2906 0.000000970 - 3.170820218
55 RY*(22)N2 2907 0.000000297 - 3.138528615
56 RY*(1)N3 2908 0.005312841 - 0.671014268
57 RY*(2)N3 2909 0.002790871 - 0.740780657
58 RY*(3)N3 2910 0.000766025 - 1.890733313
59 RY*(4)N3 2911 0.000253042 - 0.749887518
60 RY*(5)N3 2912 0.000062802 - 2.482491590
61 RY*(6)N3 2913 0.000000023 - 3.311276825
62 RY*(7)N3 2914 0.000000009 - 34.828620811
63 RY*(8)N3 2915 0.000004759 - 0.493437126
64 RY*(9)N3 2916 0.000000414 - 2.236831334
65 RY*(10)N3 2917 0.000000008 - 0.993293404
66 RY*(11)N3 2918 -0.000000000 - 0.851384886
67 RY*(12)N3 2919 -0.000000000 - 3.324527192
68 RY*(13)N3 2920 0.000000498 - 1.739376571
69 RY*(14)N3 2921 0.000000014 - 4.577966599
70 RY*(15)N3 2922 0.000000000 - 1.261724917
71 RY*(16)N3 2923 -0.000000000 - 4.419481677
72 RY*(17)N3 2924 0.000000000 - 1.519456048
73 RY*(18)N3 2925 0.000000000 - 4.516327634
74 RY*(19)N3 2926 0.000000144 - 1.668141068
75 RY*(20)N3 2927 0.000000047 - 4.789832180
76 RY*(21)N3 2928 0.000000017 - 1.336634773
77 RY*(22)N3 2929 0.000000014 - 4.577656937
78 RY*(1)H4 2930 0.000604090 - 0.653770178
79 RY*(2)H4 2931 0.000559773 - 1.786303007
80 RY*(3)H4 2932 0.000399538 - 2.153420262
81 RY*(4)H4 2933 0.000063754 - 2.021059785
82 RY*(5)H4 2934 0.000009467 - 2.642696999
83 BD*(1)N1-N2 0.020369257 - 0.496736013
84 BD*(1)N1-H4 0.016059106 - 0.369587318
85 BD*(1)N2-N3 0.026738131 - 0.749603951
86 BD*(2)N2-N3 0.459921244 - -0.041836197
87 BD*(3)N2-N3 0.213407715 - 0.000185265

Quote

IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE