WebMO Job Summary

395583: CHON cyanic acid (atoms only), 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 CHNO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -168.697236141 Hartree
Dipole Moment 3.9949 Debye
Server class (397156)
CPU time 46.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 677.5862657 22.60184496369
b 10.6493788 0.35522504038
c 10.4845962 0.34972848450

Partial Charges

Atom Symbol Charge
1 O -0.336670  
2 C 0.207179  
3 N -0.188108  
4 H 0.317600  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.24654
2 - 2 - -14.32263
3 - 2 - -10.2776
4 - 2 - -1.15889
5 - 2 - -0.92363
6 - 2 - -0.68743
7 - 2 - -0.52283
8 - 2 - -0.48048
9 - 2 - -0.38442
10 - 2 - -0.34785
11 - 2 - -0.32514
12 - 0 - -0.04591
13 - 0 - 0.02402
14 - 0 - 0.04164
15 - 0 - 0.05081
16 - 0 - 0.05095
17 - 0 - 0.06103
18 - 0 - 0.11526
19 - 0 - 0.12664
20 - 0 - 0.14424
21 - 0 - 0.16269
22 - 0 - 0.19235
23 - 0 - 0.20385
24 - 0 - 0.22447
25 - 0 - 0.23636
26 - 0 - 0.26325
27 - 0 - 0.2825
28 - 0 - 0.4445
29 - 0 - 0.53817
30 - 0 - 0.54251
31 - 0 - 0.58966
32 - 0 - 0.63304
33 - 0 - 0.63837
34 - 0 - 0.67219
35 - 0 - 0.77687
36 - 0 - 0.79902
37 - 0 - 0.80492
38 - 0 - 0.86423
39 - 0 - 0.91606
40 - 0 - 0.94431
41 - 0 - 1.00081
42 - 0 - 1.01237
43 - 0 - 1.04385
44 - 0 - 1.09277
45 - 0 - 1.16124
46 - 0 - 1.19212
47 - 0 - 1.28682
48 - 0 - 1.45993
49 - 0 - 1.60317
50 - 0 - 1.63001
51 - 0 - 1.65105
52 - 0 - 1.84082
53 - 0 - 1.95698
54 - 0 - 1.97979
55 - 0 - 2.16736
56 - 0 - 2.19842
57 - 0 - 2.21077
58 - 0 - 2.36355
59 - 0 - 2.50799
60 - 0 - 2.76961
61 - 0 - 2.778
62 - 0 - 2.84581
63 - 0 - 3.18419
64 - 0 - 3.21982
65 - 0 - 3.22175
66 - 0 - 3.33046
67 - 0 - 3.4768
68 - 0 - 3.72202
69 - 0 - 4.01932
70 - 0 - 4.02828
71 - 0 - 4.54488
72 - 0 - 4.79037
73 - 0 - 4.7937
74 - 0 - 4.90791
75 - 0 - 5.09568
76 - 0 - 5.10308
77 - 0 - 5.28601
78 - 0 - 5.44952
79 - 0 - 6.03291
80 - 0 - 6.71358
81 - 0 - 6.84799
82 - 0 - 6.98774
83 - 0 - 7.11028
84 - 0 - 7.19457
85 - 0 - 24.11713
86 - 0 - 35.77425
87 - 0 - 49.8626
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -0.65265  
2 C 0.55393  
3 N -0.41433  
4 H 0.51304  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 O1 Cor(1S) 1.999688302 - -19.037182484
2 O1 Val(2S) 1.657353414 - -0.982784200
3 O1 Ryd(4S) 0.000512432 - 1.905739419
4 O1 Ryd(3S) 0.000027790 - 1.241417335
5 O1 Ryd(5S) 0.000000425 - 49.275117748
6 O1 Val(2p) 1.646728801 - -0.397432406
7 O1 Ryd(3p) 0.001158879 - 0.615416806
8 O1 Ryd(4p) 0.000074646 - 2.820094269
9 O1 Ryd(5p) 0.000020767 - 3.140553475
10 O1 Val(2p) 1.454388275 - -0.399081562
11 O1 Ryd(3p) 0.001281996 - 0.563355995
12 O1 Ryd(4p) 0.000062694 - 3.080849108
13 O1 Ryd(5p) 0.000048445 - 3.182353202
14 O1 Val(2p) 1.869359987 - -0.399912712
15 O1 Ryd(3p) 0.002479939 - 0.482886393
16 O1 Ryd(4p) 0.000008853 - 2.560393928
17 O1 Ryd(5p) 0.000001086 - 3.065589561
18 O1 Ryd(3d) 0.003959635 - 1.635576396
19 O1 Ryd(4d) 0.000081504 - 6.832679214
20 O1 Ryd(3d) 0.002854647 - 1.332957077
21 O1 Ryd(4d) 0.000008533 - 6.618173572
22 O1 Ryd(3d) 0.002075105 - 1.510154775
23 O1 Ryd(4d) 0.000052037 - 6.758390503
24 O1 Ryd(3d) 0.006799737 - 1.929122326
25 O1 Ryd(4d) 0.000024909 - 6.963111828
26 O1 Ryd(3d) 0.003587199 - 1.663452299
27 O1 Ryd(4d) 0.000005019 - 6.752115589
28 C2 Cor(1S) 1.999093573 - -10.164239093
29 C2 Val(2S) 0.715031646 - -0.100957834
30 C2 Ryd(3S) 0.000957879 - 0.662910158
31 C2 Ryd(4S) 0.000141151 - 5.101375472
32 C2 Ryd(5S) 0.000020127 - 16.810797040
33 C2 Val(2p) 0.945565448 - -0.135920887
34 C2 Ryd(3p) 0.001815322 - 0.667920853
35 C2 Ryd(4p) 0.000141087 - 1.360748345
36 C2 Ryd(5p) 0.000201795 - 1.365471786
37 C2 Val(2p) 0.836068268 - 0.028741262
38 C2 Ryd(3p) 0.020175606 - 0.979936611
39 C2 Ryd(5p) 0.000524771 - 1.505094895
40 C2 Ryd(4p) 0.000120807 - 1.421168181
41 C2 Val(2p) 0.921501277 - -0.131990681
42 C2 Ryd(3p) 0.000521017 - 0.668449655
43 C2 Ryd(4p) 0.000102286 - 1.349214726
44 C2 Ryd(5p) 0.000149295 - 1.359450478
45 C2 Ryd(4d) 0.001152553 - 3.122557833
46 C2 Ryd(3d) 0.000049388 - 2.482687033
47 C2 Ryd(4d) 0.000006857 - 2.689655159
48 C2 Ryd(3d) 0.000018603 - 1.387624833
49 C2 Ryd(4d) 0.001628111 - 3.067265974
50 C2 Ryd(3d) 0.000016023 - 2.476785336
51 C2 Ryd(4d) 0.000675518 - 3.700384282
52 C2 Ryd(3d) 0.000079778 - 2.269516311
53 C2 Ryd(4d) 0.000266474 - 3.019990443
54 C2 Ryd(3d) 0.000042706 - 1.732996906
55 N3 Cor(1S) 1.999546164 - -14.063940282
56 N3 Val(2S) 1.617695849 - -0.603245917
57 N3 Ryd(3S) 0.002407350 - 2.262442701
58 N3 Ryd(4S) 0.000035156 - 2.409145532
59 N3 Ryd(5S) 0.000000791 - 33.612510526
60 N3 Val(2p) 1.105170367 - -0.160675394
61 N3 Ryd(4p) 0.000354884 - 0.679061690
62 N3 Ryd(3p) 0.000007854 - 0.450361284
63 N3 Ryd(5p) 0.000007307 - 3.860806582
64 N3 Val(2p) 1.473543869 - -0.183713848
65 N3 Ryd(3p) 0.001883081 - 0.777417898
66 N3 Ryd(4p) 0.000056889 - 0.905795255
67 N3 Ryd(5p) 0.000070659 - 4.567009843
68 N3 Val(2p) 1.191857524 - -0.163559597
69 N3 Ryd(4p) 0.000479119 - 0.679169912
70 N3 Ryd(3p) 0.000022154 - 0.449387634
71 N3 Ryd(5p) 0.000007472 - 3.856192516
72 N3 Ryd(3d) 0.005338425 - 1.453818386
73 N3 Ryd(4d) 0.000045424 - 4.781845564
74 N3 Ryd(3d) 0.000004315 - 1.203196276
75 N3 Ryd(4d) 0.000000407 - 4.590852527
76 N3 Ryd(3d) 0.005978611 - 1.439660036
77 N3 Ryd(4d) 0.000065907 - 4.778573612
78 N3 Ryd(3d) 0.007245125 - 2.012390411
79 N3 Ryd(4d) 0.000037248 - 4.866857766
80 N3 Ryd(3d) 0.002458227 - 1.475172680
81 N3 Ryd(4d) 0.000012305 - 4.684829081
82 H4 Val(1S) 0.484345898 - 0.037305037
83 H4 Ryd(3S) 0.000541356 - 2.028935067
84 H4 Ryd(2S) 0.000413049 - 0.559438950
85 H4 Ryd(2p) 0.000424966 - 2.581193329
86 H4 Ryd(2p) 0.000428988 - 2.138321003
87 H4 Ryd(2p) 0.000800834 - 1.811325374

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)O1(C2) 1s(32.27%)p2.09(67.33%)d0.01(0.40%) 1.331746003 - -0.555073570
2 BD(1)C2(O1) 2s(43.17%)p1.31(56.73%)d0.00(0.09%) 0.692035038 - -0.113767797
3 BD(1)O1(H4) 1s(20.26%)p3.92(79.37%)d0.02(0.37%) 1.494400281 - -0.526772112
4 BD(1)H4(O1) 4s(99.92%)p0.00(0.08%) 0.484738743 - 0.045702877
5 BD(1)C2(N3) 2s(52.91%)p0.89(47.05%)d0.00(0.05%) 0.873202257 - 0.055553540
6 BD(1)N3(C2) 3s(38.58%)p1.58(60.84%)d0.01(0.58%) 1.141196000 - -0.211838242
7 BD(2)C2(N3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.922187726 - -0.132543899
8 BD(2)N3(C2) 3s(0.00%)p1.00(99.54%)d0.00(0.46%) 1.197703577 - -0.164864658
9 BD(3)C2(N3) 2s(3.82%)p25.15(96.12%)d0.02(0.06%) 0.937499637 - -0.122911450
10 BD(3)N3(C2) 3s(3.29%)p29.28(96.25%)d0.14(0.46%) 1.111863633 - -0.166334639
11 CR(1)O1 s(100.00%)p0.00(0.00%) 1.999686959 - -19.037898153
12 CR(1)C2 s(100.00%) 1.999095921 - -10.164295437
13 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999540349 - -14.066180239
14 LP(1)O1 s(47.37%)p1.11(52.46%)d0.00(0.18%) 1.948042712 - -0.695325555
15 LP(2)O1 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.874730249 - -0.402758036
16 LP(1)N3 s(58.14%)p0.72(41.71%)d0.00(0.15%) 1.962163565 - -0.542336919
17 RY*(1)O1 s(0.00%)p1.00(97.03%)d0.03(2.97%) 0.002109939 - 0.673932427
18 RY*(2)O1 s(27.41%)p2.35(64.45%)d0.30(8.13%) 0.001330559 - 1.185218711
19 RY*(3)O1 s(28.39%)p2.43(69.11%)d0.09(2.50%) 0.000433970 - 1.406160840
20 RY*(4)O1 s(18.90%)p1.49(28.21%)d2.80(52.89%) 0.000097596 - 2.019080143
21 RY*(5)O1 s(14.89%)p3.78(56.31%)d1.93(28.80%) 0.000047792 - 1.279666021
22 RY*(6)O1 s(0.06%)p99.99(99.93%)d0.13(0.01%) 0.000000135 - 3.213873136
23 RY*(7)O1 s(64.63%)p0.48(31.30%)d0.06(4.07%) 0.000001703 - 2.110195899
24 RY*(8)O1 s(99.98%)p0.00(0.01%)d0.00(0.01%) 0.000000005 - 49.295526240
25 RY*(9)O1 s(12.63%)p6.68(84.32%)d0.24(3.05%) 0.000000125 - 3.994921108
26 RY*(10)O1 s(18.74%)p1.97(36.84%)d2.37(44.42%) 0.000001221 - 1.493888294
27 RY*(11)O1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.521327646
28 RY*(12)O1 s(0.00%)p1.00(100.00%) 0.000000000 - 3.057506112
29 RY*(13)O1 s(7.12%)p1.47(10.46%)d11.58(82.42%) 0.000004272 - 1.527432306
30 RY*(14)O1 s(0.09%)p61.82(5.56%)d99.99(94.35%) 0.000000265 - 6.445309225
31 RY*(15)O1 s(0.00%)p1.00(0.43%)d99.99(99.57%) 0.000000000 - 1.333066168
32 RY*(16)O1 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.000000000 - 6.617707029
33 RY*(17)O1 s(0.00%)p1.00(0.48%)d99.99(99.52%) -0.000000000 - 1.522881066
34 RY*(18)O1 s(0.00%)p1.00(2.28%)d42.77(97.72%) -0.000000000 - 6.604970684
35 RY*(19)O1 s(0.92%)p99.99(98.68%)d0.44(0.40%) 0.000003049 - 2.825893595
36 RY*(20)O1 s(1.83%)p2.05(3.76%)d51.60(94.41%) 0.000000173 - 6.586784350
37 RY*(21)O1 s(3.68%)p2.68(9.88%)d23.47(86.44%) 0.000007972 - 1.589191075
38 RY*(22)O1 s(0.85%)p2.37(2.01%)d99.99(97.14%) 0.000000076 - 6.626402805
39 RY*(1)C2 s(2.39%)p40.81(97.34%)d0.12(0.28%) 0.018119008 - 1.167885298
40 RY*(2)C2 s(0.00%)p1.00(12.13%)d7.24(87.87%) 0.001755741 - 2.691434928
41 RY*(3)C2 s(7.48%)p5.03(37.65%)d7.33(54.87%) 0.001538481 - 1.911957028
42 RY*(4)C2 s(10.62%)p5.00(53.07%)d3.42(36.31%) 0.000528030 - 3.686561458
43 RY*(5)C2 s(69.77%)p0.06(4.26%)d0.37(25.97%) 0.000071537 - 1.425848514
44 RY*(6)C2 s(12.75%)p5.69(72.62%)d1.15(14.63%) 0.000029513 - 1.322081829
45 RY*(7)C2 s(93.69%)p0.02(1.77%)d0.05(4.54%) 0.000000114 - 15.403732849
46 RY*(8)C2 s(0.49%)p99.99(96.36%)d6.42(3.15%) 0.000001871 - 2.166135565
47 RY*(9)C2 s(93.61%)p0.02(1.66%)d0.05(4.73%) 0.000000073 - 3.150569657
48 RY*(10)C2 s(0.00%)p1.00(97.35%)d0.03(2.65%) 0.000000000 - 0.733255352
49 RY*(11)C2 s(0.00%)p1.00(99.45%)d0.01(0.55%) -0.000000000 - 1.340467275
50 RY*(12)C2 s(0.00%)p1.00(91.03%)d0.10(8.97%) 0.000000000 - 1.637468432
51 RY*(13)C2 s(0.28%)p99.99(94.76%)d17.49(4.96%) 0.000000044 - 1.413119856
52 RY*(14)C2 s(0.11%)p4.12(0.44%)d99.99(99.46%) 0.000000068 - 2.615509866
53 RY*(15)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000000 - 2.687079949
54 RY*(16)C2 s(0.00%)p1.00(0.05%)d99.99(99.95%) -0.000000000 - 1.390919811
55 RY*(17)C2 s(0.31%)p99.99(88.93%)d34.17(10.76%) 0.000000018 - 1.855339968
56 RY*(18)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000000 - 2.518373631
57 RY*(19)C2 s(6.79%)p5.96(40.46%)d7.76(52.75%) 0.000000845 - 2.924778145
58 RY*(20)C2 s(0.10%)p47.89(5.03%)d99.99(94.87%) 0.000001046 - 2.510908901
59 RY*(21)C2 s(1.39%)p3.35(4.64%)d67.74(93.97%) 0.000000333 - 2.748436167
60 RY*(22)C2 s(0.31%)p3.63(1.12%)d99.99(98.57%) 0.000000067 - 1.873735641
61 RY*(1)N3 s(0.00%)p1.00(70.81%)d0.41(29.19%) 0.000711933 - 1.020760073
62 RY*(2)N3 s(31.61%)p1.27(40.10%)d0.89(28.29%) 0.000679072 - 1.502658996
63 RY*(3)N3 s(1.45%)p50.74(73.70%)d17.11(24.85%) 0.000336472 - 1.039842642
64 RY*(4)N3 s(20.95%)p2.95(61.88%)d0.82(17.17%) 0.000091247 - 2.376858672
65 RY*(5)N3 s(2.25%)p20.23(45.53%)d23.21(52.22%) 0.000045448 - 3.290239184
66 RY*(6)N3 s(0.26%)p99.99(98.26%)d5.64(1.48%) 0.000000001 - 3.816063249
67 RY*(7)N3 s(92.89%)p0.03(3.16%)d0.04(3.95%) 0.000000463 - 2.904370244
68 RY*(8)N3 s(12.78%)p4.21(53.82%)d2.61(33.40%) 0.000000149 - 0.979613877
69 RY*(9)N3 s(6.17%)p10.28(63.40%)d4.93(30.43%) 0.000000065 - 2.197569569
70 RY*(10)N3 s(99.67%)p0.00(0.31%)d0.00(0.03%) 0.000000005 - 33.490570533
71 RY*(11)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.536053612
72 RY*(12)N3 s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.000000000 - 3.822768177
73 RY*(13)N3 s(2.48%)p10.04(24.87%)d29.32(72.65%) 0.000000002 - 1.330744277
74 RY*(14)N3 s(4.87%)p1.81(8.85%)d17.70(86.28%) 0.000000088 - 3.988053237
75 RY*(15)N3 s(0.00%)p1.00(0.10%)d99.99(99.90%) -0.000000000 - 1.202391693
76 RY*(16)N3 s(0.00%)p1.00(0.03%)d99.99(99.97%) -0.000000000 - 4.590679681
77 RY*(17)N3 s(0.00%)p1.00(22.28%)d3.49(77.72%) -0.000000000 - 1.173825050
78 RY*(18)N3 s(0.00%)p1.00(7.31%)d12.68(92.69%) 0.000000000 - 4.651859287
79 RY*(19)N3 s(24.21%)p1.18(28.64%)d1.95(47.15%) 0.000000051 - 1.615353850
80 RY*(20)N3 s(0.15%)p23.19(3.45%)d99.99(96.40%) 0.000000255 - 4.900490053
81 RY*(21)N3 s(0.14%)p99.99(94.07%)d41.16(5.79%) 0.000000022 - 0.645548302
82 RY*(22)N3 s(0.10%)p12.15(1.18%)d99.99(98.72%) 0.000000087 - 4.696603112
83 RY*(1)H4 s(0.00%)p1.00(100.00%) 0.000800834 - 1.811325374
84 RY*(2)H4 s(63.63%)p0.57(36.37%) 0.000701868 - 1.959893689
85 RY*(3)H4 s(96.97%)p0.03(3.03%) 0.000428539 - 0.754183835
86 RY*(4)H4 s(35.18%)p1.84(64.82%) 0.000277693 - 2.038556810
87 RY*(5)H4 s(4.30%)p22.24(95.70%) 0.000007415 - 2.546856176

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)O1-C2 88, 89 1.996964793 - -1.044543869
2 BD(1)O1-H4 90, 91 1.969730882 - -0.809411233
3 BD(1)C2-N3 92, 93 1.996903417 - -1.005440336
4 BD(2)C2-N3 94, 95 1.997884556 - -0.366762436
5 BD(3)C2-N3 96, 97 1.988971703 - -0.418796748
6 CR(1)O1 98 1.999686959 - -19.037898153
7 CR(1)C2 99 1.999095921 - -10.164295437
8 CR(1)N3 100 1.999540349 - -14.066180239
9 LP(1)O1 101 1.948042711 - -0.695325555
10 LP(2)O1 102 1.874730249 - -0.402758036
11 LP(1)N3 103 1.962163565 - -0.542336919
12 RY*(1)O1 104 0.002109939 - 0.673932427
13 RY*(2)O1 105 0.001330559 - 1.185218711
14 RY*(3)O1 106 0.000433970 - 1.406160840
15 RY*(4)O1 107 0.000097596 - 2.019080143
16 RY*(5)O1 108 0.000047792 - 1.279666021
17 RY*(6)O1 109 0.000000135 - 3.213873136
18 RY*(7)O1 110 0.000001703 - 2.110195899
19 RY*(8)O1 111 0.000000005 - 49.295526240
20 RY*(9)O1 112 0.000000125 - 3.994921108
21 RY*(10)O1 113 0.000001221 - 1.493888294
22 RY*(11)O1 114 0.000000000 - 2.521327646
23 RY*(12)O1 115 0.000000000 - 3.057506112
24 RY*(13)O1 116 0.000004272 - 1.527432306
25 RY*(14)O1 117 0.000000265 - 6.445309225
26 RY*(15)O1 118 0.000000000 - 1.333066168
27 RY*(16)O1 119 0.000000000 - 6.617707029
28 RY*(17)O1 120 0.000000000 - 1.522881066
29 RY*(18)O1 121 -0.000000000 - 6.604970684
30 RY*(19)O1 122 0.000003049 - 2.825893595
31 RY*(20)O1 123 0.000000173 - 6.586784350
32 RY*(21)O1 124 0.000007972 - 1.589191075
33 RY*(22)O1 125 0.000000076 - 6.626402805
34 RY*(1)C2 126 0.018119008 - 1.167885298
35 RY*(2)C2 127 0.001755741 - 2.691434928
36 RY*(3)C2 128 0.001538481 - 1.911957028
37 RY*(4)C2 129 0.000528030 - 3.686561458
38 RY*(5)C2 130 0.000071537 - 1.425848514
39 RY*(6)C2 131 0.000029513 - 1.322081829
40 RY*(7)C2 132 0.000000114 - 15.403732849
41 RY*(8)C2 133 0.000001871 - 2.166135565
42 RY*(9)C2 134 0.000000073 - 3.150569657
43 RY*(10)C2 135 0.000000000 - 0.733255352
44 RY*(11)C2 136 -0.000000000 - 1.340467275
45 RY*(12)C2 137 0.000000000 - 1.637468432
46 RY*(13)C2 138 0.000000044 - 1.413119856
47 RY*(14)C2 139 0.000000068 - 2.615509866
48 RY*(15)C2 140 0.000000000 - 2.687079949
49 RY*(16)C2 141 -0.000000000 - 1.390919811
50 RY*(17)C2 142 0.000000018 - 1.855339968
51 RY*(18)C2 143 0.000000000 - 2.518373631
52 RY*(19)C2 144 0.000000845 - 2.924778145
53 RY*(20)C2 145 0.000001046 - 2.510908901
54 RY*(21)C2 146 0.000000333 - 2.748436167
55 RY*(22)C2 147 0.000000067 - 1.873735641
56 RY*(1)N3 148 0.000711933 - 1.020760073
57 RY*(2)N3 149 0.000679072 - 1.502658996
58 RY*(3)N3 150 0.000336472 - 1.039842642
59 RY*(4)N3 151 0.000091247 - 2.376858672
60 RY*(5)N3 152 0.000045448 - 3.290239184
61 RY*(6)N3 153 0.000000001 - 3.816063249
62 RY*(7)N3 154 0.000000463 - 2.904370244
63 RY*(8)N3 155 0.000000149 - 0.979613877
64 RY*(9)N3 156 0.000000065 - 2.197569569
65 RY*(10)N3 157 0.000000005 - 33.490570533
66 RY*(11)N3 158 -0.000000000 - 0.536053612
67 RY*(12)N3 159 0.000000000 - 3.822768177
68 RY*(13)N3 160 0.000000002 - 1.330744277
69 RY*(14)N3 161 0.000000088 - 3.988053237
70 RY*(15)N3 162 -0.000000000 - 1.202391693
71 RY*(16)N3 163 -0.000000000 - 4.590679681
72 RY*(17)N3 164 -0.000000000 - 1.173825050
73 RY*(18)N3 165 0.000000000 - 4.651859287
74 RY*(19)N3 166 0.000000051 - 1.615353850
75 RY*(20)N3 167 0.000000255 - 4.900490053
76 RY*(21)N3 168 0.000000022 - 0.645548302
77 RY*(22)N3 169 0.000000087 - 4.696603112
78 RY*(1)H4 170 0.000800834 - 1.811325374
79 RY*(2)H4 171 0.000701868 - 1.959893689
80 RY*(3)H4 172 0.000428539 - 0.754183835
81 RY*(4)H4 173 0.000277693 - 2.038556810
82 RY*(5)H4 174 0.000007415 - 2.546856176
83 BD*(1)O1-C2 0.026816247 - 0.375702502
84 BD*(1)O1-H4 0.009408141 - 0.328341999
85 BD*(1)C2-N3 0.017494838 - 0.849155635
86 BD*(2)C2-N3 0.122006747 - 0.069353879
87 BD*(3)C2-N3 0.060391566 - 0.129550659

Quote

IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF.