WebMO Job Summary

391248: ON nitric oxide, 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 NO(2)
Symmetry C*V
Basis 6-311+G(2d,p)
UB3LYP Energy -129.934266096 Hartree
Dipole Moment 0.1330 Debye
Server class (392826)
CPU time 69.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 51.4036663 1.71464174392
c 51.4036663 1.71464174392

Partial Charges

Atom Symbol Charge
1 N -0.066836  
2 O 0.066836  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 1 α -19.27286
2 - 1 α -14.46113
3 - 1 α -1.2624
4 - 1 α -0.69907
5 - 1 α -0.5486
6 - 1 α -0.52218
7 - 1 α -0.49826
8 - 1 α -0.22607
9 - 0 α -0.11704
10 - 0 α 0.0423
11 - 0 α 0.08655
12 - 0 α 0.09579
13 - 0 α 0.09763
14 - 0 α 0.17113
15 - 0 α 0.19812
16 - 0 α 0.20178
17 - 0 α 0.31921
18 - 0 α 0.39422
19 - 0 α 0.71087
20 - 0 α 0.71631
21 - 0 α 0.72061
22 - 0 α 0.8955
23 - 0 α 0.89696
24 - 0 α 0.92131
25 - 0 α 0.97451
26 - 0 α 0.99312
27 - 0 α 0.99764
28 - 0 α 1.10284
29 - 0 α 1.10342
30 - 0 α 1.44305
31 - 0 α 1.5138
32 - 0 α 1.51508
33 - 0 α 1.80321
34 - 0 α 2.04394
35 - 0 α 2.04444
36 - 0 α 2.40513
37 - 0 α 3.70954
38 - 0 α 3.72548
39 - 0 α 4.17237
40 - 0 α 4.58558
41 - 0 α 4.59589
42 - 0 α 4.60858
43 - 0 α 4.61302
44 - 0 α 4.65964
45 - 0 α 4.96546
46 - 0 α 4.97409
47 - 0 α 5.95781
48 - 0 α 6.5937
49 - 0 α 6.59589
50 - 0 α 6.82847
51 - 0 α 6.83343
52 - 0 α 7.11282
53 - 0 α 35.45679
54 - 0 α 49.76663
55 - 1 β -19.2624
56 - 1 β -14.44534
57 - 1 β -1.24132
58 - 1 β -0.66283
59 - 1 β -0.51229
60 - 1 β -0.47614
61 - 1 β -0.47338
62 - 0 β -0.10175
63 - 0 β -0.062
64 - 0 β 0.04417
65 - 0 β 0.08936
66 - 0 β 0.09861
67 - 0 β 0.10501
68 - 0 β 0.17165
69 - 0 β 0.20243
70 - 0 β 0.20745
71 - 0 β 0.32097
72 - 0 β 0.4119
73 - 0 β 0.7243
74 - 0 β 0.72822
75 - 0 β 0.75316
76 - 0 β 0.91833
77 - 0 β 0.92158
78 - 0 β 0.92871
79 - 0 β 0.99493
80 - 0 β 1.00085
81 - 0 β 1.01884
82 - 0 β 1.10669
83 - 0 β 1.13425
84 - 0 β 1.45256
85 - 0 β 1.53603
86 - 0 β 1.53645
87 - 0 β 1.81544
88 - 0 β 2.04708
89 - 0 β 2.0704
90 - 0 β 2.41666
91 - 0 β 3.73878
92 - 0 β 3.77932
93 - 0 β 4.18435
94 - 0 β 4.60369
95 - 0 β 4.63947
96 - 0 β 4.65969
97 - 0 β 4.6771
98 - 0 β 4.69947
99 - 0 β 4.9814
100 - 0 β 5.01444
101 - 0 β 5.96942
102 - 0 β 6.63288
103 - 0 β 6.6332
104 - 0 β 6.83727
105 - 0 β 6.86571
106 - 0 β 7.12909
107 - 0 β 35.47292
108 - 0 β 49.77686
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N 0.44608  
2 O 0.05392  

Natural Population Analysis

Atom Symbol Charge
1 N 0.44608  
2 O 0.05392  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 0.999921344 - -14.316310188
2 N1 Val(2S) 0.854425441 - -0.716757057
3 N1 Ryd(3S) 0.013757344 - 0.669008629
4 N1 Ryd(4S) 0.000124205 - 0.686786829
5 N1 Ryd(5S) 0.000000056 - 34.786718002
6 N1 Val(2p) 0.347367140 - -0.243356865
7 N1 Ryd(3p) 0.000070556 - 0.554151943
8 N1 Ryd(4p) 0.000006796 - 1.907855243
9 N1 Ryd(5p) 0.000005858 - 2.114195177
10 N1 Val(2p) 0.989933651 - -0.334808195
11 N1 Ryd(3p) 0.010645099 - 0.540413286
12 N1 Ryd(4p) 0.000080596 - 1.896962677
13 N1 Ryd(5p) 0.000006836 - 2.110664491
14 N1 Val(2p) 0.530979958 - -0.167049317
15 N1 Ryd(3p) 0.004781245 - 0.619428094
16 N1 Ryd(4p) 0.000143109 - 2.061967519
17 N1 Ryd(5p) 0.000053793 - 2.221112003
18 N1 Ryd(3d) 0.000000000 - 2.420877563
19 N1 Ryd(4d) 0.000000000 - 3.252331598
20 N1 Ryd(3d) 0.000906722 - 2.751812554
21 N1 Ryd(4d) 0.000011442 - 3.710330195
22 N1 Ryd(3d) 0.000694588 - 2.743013587
23 N1 Ryd(4d) 0.000004319 - 3.707658468
24 N1 Ryd(3d) 0.000028006 - 2.425633879
25 N1 Ryd(4d) 0.000002136 - 3.255457805
26 N1 Ryd(3d) 0.000817130 - 3.089845081
27 N1 Ryd(4d) 0.000050394 - 4.123396638
28 O2 Cor(1S) 0.999902774 - -19.069116237
29 O2 Val(2S) 0.869311551 - -0.999519218
30 O2 Ryd(3S) 0.006362869 - 0.567923537
31 O2 Ryd(4S) 0.000094145 - 1.870111361
32 O2 Ryd(5S) 0.000000050 - 49.155444436
33 O2 Val(2p) 0.647998016 - -0.368635537
34 O2 Ryd(3p) 0.000009999 - 0.540666287
35 O2 Ryd(4p) 0.000001846 - 0.655654453
36 O2 Ryd(5p) 0.000002847 - 4.838159170
37 O2 Val(2p) 0.990875814 - -0.421493411
38 O2 Ryd(3p) 0.005118463 - 0.537169905
39 O2 Ryd(4p) 0.000006833 - 0.656556453
40 O2 Ryd(5p) 0.000002260 - 4.829715805
41 O2 Val(2p) 0.713434183 - -0.377166537
42 O2 Ryd(4p) 0.001006249 - 0.727702972
43 O2 Ryd(3p) 0.000050431 - 0.726774881
44 O2 Ryd(5p) 0.000024807 - 5.438385782
45 O2 Ryd(3d) 0.000000000 - 1.431848265
46 O2 Ryd(4d) 0.000000000 - 6.506533323
47 O2 Ryd(3d) 0.003611787 - 1.522526998
48 O2 Ryd(4d) 0.000006991 - 6.671315862
49 O2 Ryd(3d) 0.002584360 - 1.526172178
50 O2 Ryd(4d) 0.000047182 - 6.667525136
51 O2 Ryd(3d) 0.000003783 - 1.432656859
52 O2 Ryd(4d) 0.000001284 - 6.508585420
53 O2 Ryd(3d) 0.004705974 - 2.188670015
54 O2 Ryd(4d) 0.000017737 - 6.920521703

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(O2) 1s(26.24%)p2.81(73.61%)d0.01(0.15%) 0.403425516 α -0.129171488
2 BD(1)O2(N1) 2s(32.40%)p2.07(66.92%)d0.02(0.68%) 0.596574974 α -0.486171908
3 BD(2)N1(O2) 1s(0.00%)p1.00(99.74%)d0.00(0.26%) 0.348368514 α -0.237456330
4 BD(2)O2(N1) 2s(0.00%)p1.00(99.44%)d0.01(0.56%) 0.651631486 α -0.369966164
5 CR(1)N1 s(100.00%) 0.999921321 α -14.316476015
6 CR(1)O2 s(100.00%)p0.00(0.00%) 0.999902637 α -19.069669290
7 LP(1)N1 s(76.16%)p0.31(23.81%)d0.00(0.03%) 0.999274608 α -0.699791406
8 LP(2)N1 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.994765023 α -0.337949567
9 LP(1)O2 s(68.36%)p0.46(31.58%)d0.00(0.06%) 0.997632916 α -0.871350936
10 LP(2)O2 s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.993399934 α -0.424088893
11 RY*(1)N1 s(0.00%)p1.00(91.55%)d0.09(8.45%) 0.006600066 α 0.673190706
12 RY*(2)N1 s(57.89%)p0.72(41.92%)d0.00(0.19%) 0.002427505 α 0.840427250
13 RY*(3)N1 s(48.43%)p0.89(43.04%)d0.18(8.54%) 0.000033027 α 0.846637158
14 RY*(4)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 0.551941481
15 RY*(5)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 1.908064316
16 RY*(6)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 2.114233823
17 RY*(7)N1 s(76.04%)p0.25(19.22%)d0.06(4.74%) 0.000000808 α 1.050522257
18 RY*(8)N1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.965144185
19 RY*(9)N1 s(0.00%)p1.00(100.00%) -0.000000000 α 2.108286927
20 RY*(10)N1 s(99.98%)p0.00(0.02%)d0.00(0.00%) 0.000000018 α 34.877816282
21 RY*(11)N1 s(1.45%)p67.55(98.26%)d0.20(0.29%) 0.000000379 α 1.858789791
22 RY*(12)N1 s(9.01%)p9.99(89.97%)d0.11(1.02%) 0.000000040 α 2.086482924
23 RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.420877563
24 RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 3.252331598
25 RY*(15)N1 s(0.00%)p1.00(0.26%)d99.99(99.74%) -0.000000000 α 2.748172704
26 RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 3.710032252
27 RY*(17)N1 s(0.00%)p1.00(8.46%)d10.82(91.54%) 0.000000000 α 2.549935338
28 RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 3.705296725
29 RY*(19)N1 s(0.15%)p0.21(0.03%)d99.99(99.82%) 0.000000012 α 2.423058229
30 RY*(20)N1 s(0.03%)p0.34(0.01%)d99.99(99.95%) 0.000000040 α 3.257439384
31 RY*(21)N1 s(3.41%)p2.60(8.85%)d25.76(87.74%) 0.000000885 α 2.755730480
32 RY*(22)N1 s(1.21%)p1.03(1.25%)d80.42(97.54%) 0.000000004 α 3.887773071
33 RY*(1)O2 s(0.00%)p1.00(83.86%)d0.19(16.14%) 0.005234977 α 0.662005807
34 RY*(2)O2 s(71.81%)p0.32(22.84%)d0.07(5.35%) 0.000759200 α 0.574468618
35 RY*(3)O2 s(25.33%)p1.52(38.53%)d1.43(36.14%) 0.000042313 α 0.971495625
36 RY*(4)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 0.540401190
37 RY*(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 0.655699810
38 RY*(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 α 4.838177833
39 RY*(7)O2 s(82.87%)p0.00(0.13%)d0.21(17.00%) 0.000000670 α 2.385783344
40 RY*(8)O2 s(0.00%)p1.00(100.00%) 0.000000000 α 0.680115419
41 RY*(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 4.831103552
42 RY*(10)O2 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000002 α 49.166942948
43 RY*(11)O2 s(8.26%)p11.03(91.06%)d0.08(0.68%) 0.000000124 α 0.718642653
44 RY*(12)O2 s(0.08%)p99.99(99.89%)d0.34(0.03%) 0.000001681 α 5.433681406
45 RY*(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.431848265
46 RY*(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 6.506533323
47 RY*(15)O2 s(0.00%)p1.00(0.55%)d99.99(99.45%) 0.000000000 α 1.524186845
48 RY*(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 6.671187720
49 RY*(17)O2 s(0.00%)p1.00(15.95%)d5.27(84.05%) 0.000000000 α 1.429503156
50 RY*(18)O2 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.000000000 α 6.617007025
51 RY*(19)O2 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000004 α 1.432462510
52 RY*(20)O2 s(0.01%)p0.11(0.00%)d99.99(99.98%) 0.000000001 α 6.507663109
53 RY*(21)O2 s(10.86%)p4.51(49.02%)d3.69(40.12%) 0.000001300 α 1.402661630
54 RY*(22)O2 s(0.03%)p0.37(0.01%)d99.99(99.96%) 0.000000015 α 6.924365264
55 BD(1)N1(O2) 1s(26.24%)p2.81(73.61%)d0.01(0.15%) 0.400140659 β -0.108133275
56 BD(1)O2(N1) 2s(32.40%)p2.07(66.92%)d0.02(0.68%) 0.599860178 β -0.481473393
57 BD(2)N1(O2) 1s(0.00%)p1.00(99.74%)d0.00(0.26%) 0.334407682 β -0.216723027
58 BD(2)O2(N1) 2s(0.00%)p1.00(99.44%)d0.01(0.56%) 0.665592318 β -0.363790500
59 CR(1)N1 s(100.00%) 0.317926603 β -0.168396266
60 CR(1)O2 s(100.00%)p0.00(0.00%) 0.682073397 β -0.332693879
61 LP(1)N1 s(76.16%)p0.31(23.81%)d0.00(0.03%) 0.999922554 β -14.302219117
62 LP(2)N1 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.999904118 β -19.060224628
63 LP(1)O2 s(68.36%)p0.46(31.58%)d0.00(0.06%) 0.998746911 β -0.648952949
64 LP(2)O2 s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.997317838 β -0.836436354
65 RY*(1)N1 s(0.00%)p1.00(91.55%)d0.09(8.45%) 0.002741562 β 0.837175575
66 RY*(2)N1 s(57.89%)p0.72(41.92%)d0.00(0.19%) 0.000032611 β 0.752251636
67 RY*(3)N1 s(48.43%)p0.89(43.04%)d0.18(8.54%) 0.000000003 β 34.908702049
68 RY*(4)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 β 0.560804567
69 RY*(5)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 β 1.916111614
70 RY*(6)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 2.119181879
71 RY*(7)N1 s(76.04%)p0.25(19.22%)d0.06(4.74%) -0.000000000 β 0.587912516
72 RY*(8)N1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.940542660
73 RY*(9)N1 s(0.00%)p1.00(100.00%) 0.000000000 β 2.137233806
74 RY*(10)N1 s(99.98%)p0.00(0.02%)d0.00(0.00%) 0.000001605 β 1.004687591
75 RY*(11)N1 s(1.45%)p67.55(98.26%)d0.20(0.29%) 0.000000846 β 1.845018676
76 RY*(12)N1 s(9.01%)p9.99(89.97%)d0.11(1.02%) 0.000000022 β 2.098369214
77 RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.485807592
78 RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 3.289020153
79 RY*(15)N1 s(0.00%)p1.00(0.26%)d99.99(99.74%) 0.000000000 β 2.755752869
80 RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 3.714763105
81 RY*(17)N1 s(0.00%)p1.00(8.46%)d10.82(91.54%) 0.000000000 β 2.790707531
82 RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 3.742907066
83 RY*(19)N1 s(0.15%)p0.21(0.03%)d99.99(99.82%) 0.000000714 β 2.483079611
84 RY*(20)N1 s(0.03%)p0.34(0.01%)d99.99(99.95%) 0.000000401 β 3.290269662
85 RY*(21)N1 s(3.41%)p2.60(8.85%)d25.76(87.74%) 0.000000581 β 2.851829924
86 RY*(22)N1 s(1.21%)p1.03(1.25%)d80.42(97.54%) 0.000000090 β 3.996206149
87 RY*(1)O2 s(0.00%)p1.00(83.86%)d0.19(16.14%) 0.001275973 β 0.532622792
88 RY*(2)O2 s(71.81%)p0.32(22.84%)d0.07(5.35%) 0.000049706 β 1.227547572
89 RY*(3)O2 s(25.33%)p1.52(38.53%)d1.43(36.14%) 0.000000003 β 49.163912839
90 RY*(4)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 β 0.543354844
91 RY*(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 0.656056891
92 RY*(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 β 4.844619658
93 RY*(7)O2 s(82.87%)p0.00(0.13%)d0.21(17.00%) 0.000000000 β 0.561074909
94 RY*(8)O2 s(0.00%)p1.00(100.00%) 0.000000000 β 0.662785772
95 RY*(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 4.874704181
96 RY*(10)O2 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000001204 β 1.389049061
97 RY*(11)O2 s(8.26%)p11.03(91.06%)d0.08(0.68%) 0.000000253 β 0.705399542
98 RY*(12)O2 s(0.08%)p99.99(99.89%)d0.34(0.03%) 0.000001488 β 5.431833034
99 RY*(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.450034292
100 RY*(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 6.543040630
101 RY*(15)O2 s(0.00%)p1.00(0.55%)d99.99(99.45%) 0.000000000 β 1.526112125
102 RY*(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 6.674752087
103 RY*(17)O2 s(0.00%)p1.00(15.95%)d5.27(84.05%) 0.000000000 β 1.550310635
104 RY*(18)O2 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.000000000 β 6.702830313
105 RY*(19)O2 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000191 β 1.441463821
106 RY*(20)O2 s(0.01%)p0.11(0.00%)d99.99(99.98%) 0.000000000 β 6.540270283
107 RY*(21)O2 s(10.86%)p4.51(49.02%)d3.69(40.12%) 0.000000474 β 2.267593936
108 RY*(22)O2 s(0.03%)p0.37(0.01%)d99.99(99.96%) 0.000000017 β 6.934951485

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-O2 106, 107 1.000000000 α -1.226890547
2 BD(2)N1-O2 108, 109 1.000000000 α -0.522184727
3 CR(1)N1 110 0.999921321 α -14.316476008
4 CR(1)O2 111 0.999902637 α -19.069669290
5 LP(1)N1 112 0.999274607 α -0.699791405
6 LP(2)N1 113 0.994765023 α -0.337949567
7 LP(1)O2 114 0.997632916 α -0.871350936
8 LP(2)O2 115 0.993399934 α -0.424088893
9 RY*(1)N1 116 0.006600066 α 0.673190706
10 RY*(2)N1 117 0.002427505 α 0.840427250
11 RY*(3)N1 118 0.000033027 α 0.846637158
12 RY*(4)N1 119 0.000000000 α 0.551941481
13 RY*(5)N1 120 -0.000000000 α 1.908064316
14 RY*(6)N1 121 -0.000000000 α 2.114233823
15 RY*(7)N1 122 0.000000808 α 1.050522257
16 RY*(8)N1 123 0.000000000 α 1.965144185
17 RY*(9)N1 124 -0.000000000 α 2.108286927
18 RY*(10)N1 125 0.000000018 α 34.877816282
19 RY*(11)N1 126 0.000000379 α 1.858789791
20 RY*(12)N1 127 0.000000040 α 2.086482924
21 RY*(13)N1 128 0.000000000 α 2.420877563
22 RY*(14)N1 129 0.000000000 α 3.252331598
23 RY*(15)N1 130 -0.000000000 α 2.748172704
24 RY*(16)N1 131 0.000000000 α 3.710032252
25 RY*(17)N1 132 0.000000000 α 2.549935338
26 RY*(18)N1 133 0.000000000 α 3.705296725
27 RY*(19)N1 134 0.000000012 α 2.423058229
28 RY*(20)N1 135 0.000000040 α 3.257439384
29 RY*(21)N1 136 0.000000885 α 2.755730480
30 RY*(22)N1 137 0.000000004 α 3.887773071
31 RY*(1)O2 138 0.005234977 α 0.662005807
32 RY*(2)O2 139 0.000759200 α 0.574468618
33 RY*(3)O2 140 0.000042313 α 0.971495625
34 RY*(4)O2 141 0.000000000 α 0.540401190
35 RY*(5)O2 142 -0.000000000 α 0.655699810
36 RY*(6)O2 143 -0.000000000 α 4.838177833
37 RY*(7)O2 144 0.000000670 α 2.385783344
38 RY*(8)O2 145 0.000000000 α 0.680115419
39 RY*(9)O2 146 0.000000000 α 4.831103552
40 RY*(10)O2 147 0.000000002 α 49.166942948
41 RY*(11)O2 148 0.000000124 α 0.718642653
42 RY*(12)O2 149 0.000001681 α 5.433681406
43 RY*(13)O2 150 0.000000000 α 1.431848265
44 RY*(14)O2 151 0.000000000 α 6.506533323
45 RY*(15)O2 152 0.000000000 α 1.524186845
46 RY*(16)O2 153 0.000000000 α 6.671187720
47 RY*(17)O2 154 -0.000000000 α 1.429503156
48 RY*(18)O2 155 0.000000000 α 6.617007025
49 RY*(19)O2 156 0.000000004 α 1.432462510
50 RY*(20)O2 157 0.000000001 α 6.507663109
51 RY*(21)O2 158 0.000001300 α 1.402661630
52 RY*(22)O2 159 0.000000015 α 6.924365264
53 BD*(1)N1-O2 0.000000490 α 0.611547151
54 BD*(2)N1-O2 -0.000000000 α -0.085237767
55 BD(1)N1-O2 160, 161 1.000000000 β -1.226886387
56 BD(2)N1-O2 162, 163 1.000000000 β -0.512289215
57 CR(1)N1 164 1.000000000 β -0.476137629
58 CR(1)O2 165 0.999922553 β -14.302219109
59 LP(1)N1 166 0.999904118 β -19.060224628
60 LP(2)N1 167 0.998746910 β -0.648952949
61 LP(1)O2 168 0.997317838 β -0.836436354
62 LP(2)O2 169 0.002741562 β 0.837175575
63 RY*(1)N1 170 0.000032611 β 0.752251636
64 RY*(2)N1 171 0.000000003 β 34.908702049
65 RY*(3)N1 172 -0.000000000 β 0.560804567
66 RY*(4)N1 173 -0.000000000 β 1.916111614
67 RY*(5)N1 174 0.000000000 β 2.119181879
68 RY*(6)N1 175 -0.000000000 β 0.587912516
69 RY*(7)N1 176 0.000000000 β 1.940542660
70 RY*(8)N1 177 0.000000000 β 2.137233806
71 RY*(9)N1 178 0.000001605 β 1.004687591
72 RY*(10)N1 179 0.000000846 β 1.845018676
73 RY*(11)N1 180 0.000000022 β 2.098369214
74 RY*(12)N1 181 0.000000000 β 2.485807592
75 RY*(13)N1 182 0.000000000 β 3.289020153
76 RY*(14)N1 183 0.000000000 β 2.755752869
77 RY*(15)N1 184 0.000000000 β 3.714763105
78 RY*(16)N1 185 0.000000000 β 2.790707531
79 RY*(17)N1 186 0.000000000 β 3.742907066
80 RY*(18)N1 187 0.000000714 β 2.483079611
81 RY*(19)N1 188 0.000000401 β 3.290269662
82 RY*(20)N1 189 0.000000581 β 2.851829924
83 RY*(21)N1 190 0.000000090 β 3.996206149
84 RY*(22)N1 191 0.001275973 β 0.532622792
85 RY*(1)O2 192 0.000049706 β 1.227547572
86 RY*(2)O2 193 0.000000003 β 49.163912839
87 RY*(3)O2 194 -0.000000000 β 0.543354844
88 RY*(4)O2 195 0.000000000 β 0.656056891
89 RY*(5)O2 196 -0.000000000 β 4.844619658
90 RY*(6)O2 197 0.000000000 β 0.561074909
91 RY*(7)O2 198 0.000000000 β 0.662785772
92 RY*(8)O2 199 0.000000000 β 4.874704181
93 RY*(9)O2 200 0.000001204 β 1.389049061
94 RY*(10)O2 201 0.000000253 β 0.705399542
95 RY*(11)O2 202 0.000001488 β 5.431833034
96 RY*(12)O2 203 0.000000000 β 1.450034292
97 RY*(13)O2 204 0.000000000 β 6.543040630
98 RY*(14)O2 205 0.000000000 β 1.526112125
99 RY*(15)O2 206 0.000000000 β 6.674752087
100 RY*(16)O2 207 0.000000000 β 1.550310635
101 RY*(17)O2 208 0.000000000 β 6.702830313
102 RY*(18)O2 209 0.000000191 β 1.441463821
103 RY*(19)O2 210 0.000000000 β 6.540270283
104 RY*(20)O2 211 0.000000474 β 2.267593936
105 RY*(21)O2 212 0.000000017 β 6.934951485
106 RY*(22)O2 213 0.000000837 β 0.637279719
107 BD*(1)N1-O2 0.000000000 β -0.068224312
108 BD*(2)N1-O2 0.000000000 β -0.024952516

Quote

IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"