WebMO Job Summary

385437: CHON isocyanic 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 CHNO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -168.742391713 Hartree
Dipole Moment 2.1640 Debye
Server class (387020)
CPU time 74.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 870.7727674 29.04585302810
b 11.1018374 0.37031743474
c 10.9620774 0.36565554294

Partial Charges

Atom Symbol Charge
1 N -0.305565  
2 C 0.336179  
3 O -0.284389  
4 H 0.253774  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.1888
2 - 2 - -14.34725
3 - 2 - -10.32436
4 - 2 - -1.12992
5 - 2 - -0.96017
6 - 2 - -0.61878
7 - 2 - -0.52511
8 - 2 - -0.47862
9 - 2 - -0.47453
10 - 2 - -0.34357
11 - 2 - -0.31809
12 - 0 - -0.01441
13 - 0 - -0.01043
14 - 0 - 0.04229
15 - 0 - 0.04294
16 - 0 - 0.0544
17 - 0 - 0.05752
18 - 0 - 0.11113
19 - 0 - 0.13292
20 - 0 - 0.15077
21 - 0 - 0.16448
22 - 0 - 0.20921
23 - 0 - 0.22015
24 - 0 - 0.25238
25 - 0 - 0.25536
26 - 0 - 0.26396
27 - 0 - 0.33299
28 - 0 - 0.50044
29 - 0 - 0.53255
30 - 0 - 0.56324
31 - 0 - 0.58105
32 - 0 - 0.59085
33 - 0 - 0.6272
34 - 0 - 0.69935
35 - 0 - 0.71411
36 - 0 - 0.75551
37 - 0 - 0.7928
38 - 0 - 0.88613
39 - 0 - 0.95158
40 - 0 - 0.96936
41 - 0 - 1.01175
42 - 0 - 1.01249
43 - 0 - 1.0725
44 - 0 - 1.07322
45 - 0 - 1.17304
46 - 0 - 1.27585
47 - 0 - 1.48401
48 - 0 - 1.5482
49 - 0 - 1.58713
50 - 0 - 1.62144
51 - 0 - 1.69095
52 - 0 - 1.83562
53 - 0 - 1.89172
54 - 0 - 1.9755
55 - 0 - 2.13003
56 - 0 - 2.24122
57 - 0 - 2.25413
58 - 0 - 2.58295
59 - 0 - 2.59988
60 - 0 - 2.62223
61 - 0 - 2.74477
62 - 0 - 2.87261
63 - 0 - 3.15519
64 - 0 - 3.17908
65 - 0 - 3.2512
66 - 0 - 3.3604
67 - 0 - 3.5662
68 - 0 - 3.66375
69 - 0 - 3.96784
70 - 0 - 4.13366
71 - 0 - 4.7673
72 - 0 - 4.80075
73 - 0 - 4.88928
74 - 0 - 4.97867
75 - 0 - 5.02034
76 - 0 - 5.04502
77 - 0 - 5.18793
78 - 0 - 5.44428
79 - 0 - 6.09407
80 - 0 - 6.70719
81 - 0 - 6.71047
82 - 0 - 7.09771
83 - 0 - 7.10948
84 - 0 - 7.25951
85 - 0 - 24.15304
86 - 0 - 35.68425
87 - 0 - 49.95195
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.76367  
2 C 0.84686  
3 O -0.49573  
4 H 0.41254  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999152850 - -14.170808419
2 N1 Val(2S) 1.408517111 - -0.563014421
3 N1 Ryd(4S) 0.000865817 - 1.765743190
4 N1 Ryd(3S) 0.000061169 - 0.980202372
5 N1 Ryd(5S) 0.000002988 - 35.232719156
6 N1 Val(2p) 1.417927055 - -0.223214725
7 N1 Ryd(3p) 0.001545317 - 0.645920645
8 N1 Ryd(5p) 0.000026602 - 3.670328483
9 N1 Ryd(4p) 0.000009743 - 1.104733149
10 N1 Val(2p) 1.400334773 - -0.247810487
11 N1 Ryd(3p) 0.002822657 - 0.583405542
12 N1 Ryd(5p) 0.000066633 - 3.978428613
13 N1 Ryd(4p) 0.000013947 - 1.325021219
14 N1 Val(2p) 1.510790829 - -0.243020183
15 N1 Ryd(3p) 0.001920233 - 0.464036259
16 N1 Ryd(5p) 0.000003867 - 3.186781961
17 N1 Ryd(4p) 0.000003699 - 1.193112129
18 N1 Ryd(3d) 0.004787771 - 1.532908135
19 N1 Ryd(4d) 0.000146410 - 4.895999864
20 N1 Ryd(3d) 0.000393406 - 1.038604922
21 N1 Ryd(4d) 0.000022928 - 4.653696032
22 N1 Ryd(3d) 0.005057496 - 1.267842657
23 N1 Ryd(4d) 0.000070736 - 4.790302561
24 N1 Ryd(3d) 0.005791804 - 1.911454549
25 N1 Ryd(4d) 0.000121754 - 4.987364975
26 N1 Ryd(3d) 0.003191267 - 1.419726041
27 N1 Ryd(4d) 0.000016655 - 4.768962181
28 C2 Cor(1S) 1.999449830 - -10.199131807
29 C2 Val(2S) 0.699807814 - -0.100438862
30 C2 Ryd(3S) 0.000414408 - 1.849879088
31 C2 Ryd(5S) 0.000078523 - 13.318929445
32 C2 Ryd(4S) 0.000045746 - 7.098606654
33 C2 Val(2p) 0.763948203 - -0.109244797
34 C2 Ryd(3p) 0.003147509 - 0.780993145
35 C2 Ryd(5p) 0.000181042 - 1.396931866
36 C2 Ryd(4p) 0.000058150 - 1.205490094
37 C2 Val(2p) 0.841726831 - 0.039982102
38 C2 Ryd(3p) 0.017245520 - 1.086088592
39 C2 Ryd(5p) 0.000432426 - 1.399172375
40 C2 Ryd(4p) 0.000035290 - 1.164315938
41 C2 Val(2p) 0.820685044 - -0.136888444
42 C2 Ryd(3p) 0.000667010 - 0.731019323
43 C2 Ryd(5p) 0.000105375 - 1.372895816
44 C2 Ryd(4p) 0.000001501 - 1.238788667
45 C2 Ryd(4d) 0.001191398 - 3.520211861
46 C2 Ryd(3d) 0.000039735 - 2.441547208
47 C2 Ryd(4d) 0.000309211 - 2.752533667
48 C2 Ryd(3d) 0.000000248 - 1.539280849
49 C2 Ryd(4d) 0.001985004 - 3.084805536
50 C2 Ryd(3d) 0.000001700 - 2.310904944
51 C2 Ryd(4d) 0.001252581 - 3.546329255
52 C2 Ryd(3d) 0.000040038 - 2.405235328
53 C2 Ryd(4d) 0.000272212 - 3.051952603
54 C2 Ryd(3d) 0.000016331 - 1.728956689
55 O3 Cor(1S) 1.999726667 - -18.916149708
56 O3 Val(2S) 1.703582658 - -0.936908194
57 O3 Ryd(4S) 0.000500523 - 2.085540731
58 O3 Ryd(3S) 0.000012959 - 1.231334902
59 O3 Ryd(5S) 0.000000448 - 49.245740765
60 O3 Val(2p) 1.555729817 - -0.321106735
61 O3 Ryd(3p) 0.001320855 - 0.608340758
62 O3 Ryd(4p) 0.000019762 - 0.838682088
63 O3 Ryd(5p) 0.000009963 - 5.053560349
64 O3 Val(2p) 1.559124794 - -0.347982679
65 O3 Ryd(3p) 0.000745636 - 0.725949051
66 O3 Ryd(4p) 0.000048761 - 1.047940438
67 O3 Ryd(5p) 0.000041280 - 5.565293532
68 O3 Val(2p) 1.648003929 - -0.318462313
69 O3 Ryd(3p) 0.002268539 - 0.590355316
70 O3 Ryd(4p) 0.000001847 - 0.786093170
71 O3 Ryd(5p) 0.000002327 - 4.929731432
72 O3 Ryd(3d) 0.007436210 - 1.846254788
73 O3 Ryd(4d) 0.000040713 - 6.892598205
74 O3 Ryd(3d) 0.001309602 - 1.478339458
75 O3 Ryd(4d) 0.000018961 - 6.685542716
76 O3 Ryd(3d) 0.005706247 - 1.593535968
77 O3 Ryd(4d) 0.000074927 - 6.813202581
78 O3 Ryd(3d) 0.007276685 - 1.826333830
79 O3 Ryd(4d) 0.000045600 - 6.890500094
80 O3 Ryd(3d) 0.002675091 - 1.638278442
81 O3 Ryd(4d) 0.000008175 - 6.745086761
82 H4 Val(1S) 0.585598421 - 0.057046066
83 H4 Ryd(3S) 0.000391791 - 2.017300939
84 H4 Ryd(2S) 0.000223611 - 0.803805201
85 H4 Ryd(2p) 0.000412458 - 2.712214181
86 H4 Ryd(2p) 0.000241215 - 2.055281360
87 H4 Ryd(2p) 0.000595335 - 1.808599040

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(C2) 1s(39.66%)p1.51(59.91%)d0.01(0.43%) 1.165643457 - -0.278190178
2 BD(1)C2(N1) 2s(54.41%)p0.84(45.54%)d0.00(0.06%) 0.842717732 - -0.013836620
3 BD(2)N1(C2) 1s(0.00%)p1.00(99.67%)d0.00(0.33%) 1.516508351 - -0.244786728
4 BD(2)C2(N1) 2s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.820452781 - -0.137217097
5 BD(1)N1(H4) 1s(22.93%)p3.35(76.82%)d0.01(0.25%) 1.358595611 - -0.314498192
6 BD(1)H4(N1) 4s(99.94%)p0.00(0.06%) 0.585980360 - 0.063046432
7 BD(1)C2(O3) 2s(43.08%)p1.32(56.83%)d0.00(0.09%) 0.729266777 - 0.000621162
8 BD(1)O3(C2) 3s(36.79%)p1.70(62.58%)d0.02(0.62%) 1.310040201 - -0.502145210
9 BD(2)C2(O3) 2s(2.37%)p41.11(97.47%)d0.07(0.16%) 0.737780685 - -0.118201407
10 BD(2)O3(C2) 3s(2.98%)p32.46(96.60%)d0.14(0.43%) 1.549211899 - -0.334295930
11 CR(1)N1 s(100.00%)p0.00(0.00%) 1.999141015 - -14.170591763
12 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999452118 - -10.199226301
13 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999724659 - -18.917773725
14 LP(1)N1 s(37.24%)p1.68(62.46%)d0.01(0.30%) 1.720172853 - -0.420797445
15 LP(1)O3 s(60.18%)p0.66(39.71%)d0.00(0.12%) 1.977323169 - -0.763638667
16 LP(2)O3 s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.655003832 - -0.321934657
17 RY*(1)N1 s(0.00%)p1.00(90.42%)d0.11(9.58%) 0.001754841 - 0.723570540
18 RY*(2)N1 s(16.30%)p4.18(68.13%)d0.95(15.57%) 0.001369168 - 1.105529305
19 RY*(3)N1 s(12.85%)p4.91(63.06%)d1.87(24.09%) 0.000286034 - 1.327029382
20 RY*(4)N1 s(36.86%)p0.43(15.88%)d1.28(47.27%) 0.000122571 - 2.614081136
21 RY*(5)N1 s(9.19%)p7.92(72.79%)d1.96(18.02%) 0.000046426 - 3.671076002
22 RY*(6)N1 s(9.55%)p2.28(21.76%)d7.19(68.69%) 0.000025021 - 1.955899271
23 RY*(7)N1 s(32.31%)p1.11(35.82%)d0.99(31.87%) 0.000000002 - 1.677676196
24 RY*(8)N1 s(97.36%)p0.02(1.94%)d0.01(0.70%) 0.000000002 - 34.217808706
25 RY*(9)N1 s(1.84%)p50.15(92.43%)d3.11(5.73%) 0.000000031 - 1.280726373
26 RY*(10)N1 s(67.90%)p0.35(23.48%)d0.13(8.62%) 0.000000061 - 1.489464927
27 RY*(11)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 3.147627762
28 RY*(12)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 1.191979619
29 RY*(13)N1 s(3.38%)p1.46(4.92%)d27.16(91.70%) 0.000000002 - 1.090453081
30 RY*(14)N1 s(1.67%)p2.75(4.58%)d56.25(93.76%) 0.000000008 - 4.646618841
31 RY*(15)N1 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000000000 - 1.042014009
32 RY*(16)N1 s(0.00%)p1.00(0.18%)d99.99(99.82%) -0.000000000 - 4.642221213
33 RY*(17)N1 s(0.00%)p1.00(5.75%)d16.39(94.25%) 0.000000000 - 1.175587060
34 RY*(18)N1 s(0.00%)p1.00(3.82%)d25.15(96.18%) 0.000000000 - 4.673142861
35 RY*(19)N1 s(8.50%)p10.33(87.85%)d0.43(3.65%) 0.000000002 - 3.351191659
36 RY*(20)N1 s(1.04%)p9.65(10.07%)d85.20(88.89%) 0.000000025 - 4.541440971
37 RY*(21)N1 s(1.10%)p87.79(96.70%)d1.99(2.20%) 0.000000028 - 1.098994721
38 RY*(22)N1 s(0.33%)p4.29(1.40%)d99.99(98.28%) 0.000000005 - 4.714157067
39 RY*(1)C2 s(0.44%)p99.99(99.18%)d0.87(0.38%) 0.016325453 - 1.258768987
40 RY*(2)C2 s(0.00%)p1.00(2.32%)d42.06(97.68%) 0.003302313 - 3.093043824
41 RY*(3)C2 s(2.33%)p2.69(6.28%)d39.25(91.40%) 0.002510071 - 3.007330328
42 RY*(4)C2 s(6.86%)p11.33(77.67%)d2.26(15.47%) 0.001195762 - 2.665462394
43 RY*(5)C2 s(85.54%)p0.04(3.08%)d0.13(11.38%) 0.000101437 - 0.983684965
44 RY*(6)C2 s(6.34%)p11.82(74.95%)d2.95(18.70%) 0.000031148 - 3.554317421
45 RY*(7)C2 s(72.52%)p0.28(20.36%)d0.10(7.13%) 0.000000143 - 10.144449149
46 RY*(8)C2 s(0.87%)p99.99(97.34%)d2.07(1.79%) 0.000000045 - 1.871534977
47 RY*(9)C2 s(93.66%)p0.03(3.18%)d0.03(3.16%) 0.000000029 - 5.691909704
48 RY*(10)C2 s(0.00%)p1.00(98.97%)d0.01(1.03%) 0.000000000 - 0.756048816
49 RY*(11)C2 s(0.00%)p1.00(91.22%)d0.10(8.78%) -0.000000000 - 1.519733549
50 RY*(12)C2 s(0.00%)p1.00(99.95%)d0.00(0.05%) -0.000000000 - 1.246199133
51 RY*(13)C2 s(26.70%)p0.39(10.37%)d2.36(62.93%) 0.000000047 - 4.100875380
52 RY*(14)C2 s(0.23%)p6.24(1.44%)d99.99(98.33%) 0.000000635 - 2.430029471
53 RY*(15)C2 s(0.00%)p1.00(7.67%)d12.04(92.33%) -0.000000000 - 2.555676149
54 RY*(16)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.539108405
55 RY*(17)C2 s(0.25%)p99.99(99.26%)d2.02(0.49%) 0.000000203 - 1.525218263
56 RY*(18)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.320747578
57 RY*(19)C2 s(1.39%)p70.52(97.71%)d0.65(0.90%) 0.000000003 - 1.706513919
58 RY*(20)C2 s(0.20%)p3.61(0.74%)d99.99(99.06%) 0.000000848 - 2.494095869
59 RY*(21)C2 s(2.72%)p3.12(8.49%)d32.63(88.79%) 0.000000105 - 2.779042282
60 RY*(22)C2 s(0.11%)p1.11(0.12%)d99.99(99.77%) 0.000000349 - 1.743216829
61 RY*(1)O3 s(0.00%)p1.00(93.39%)d0.07(6.61%) 0.002382547 - 0.866150725
62 RY*(2)O3 s(1.19%)p76.22(90.74%)d6.78(8.07%) 0.001654814 - 0.901385181
63 RY*(3)O3 s(15.93%)p4.74(75.51%)d0.54(8.56%) 0.000210263 - 0.942074844
64 RY*(4)O3 s(7.31%)p4.22(30.85%)d8.46(61.84%) 0.000142163 - 1.580128459
65 RY*(5)O3 s(4.03%)p20.87(84.15%)d2.93(11.81%) 0.000035710 - 3.809889573
66 RY*(6)O3 s(0.10%)p99.99(99.62%)d2.82(0.28%) 0.000000254 - 4.887445635
67 RY*(7)O3 s(97.05%)p0.02(1.52%)d0.01(1.43%) 0.000000293 - 1.268922788
68 RY*(8)O3 s(6.21%)p12.44(77.21%)d2.67(16.59%) 0.000000283 - 1.221741599
69 RY*(9)O3 s(99.83%)p0.00(0.15%)d0.00(0.02%) 0.000000003 - 49.203541849
70 RY*(10)O3 s(53.56%)p0.31(16.42%)d0.56(30.02%) 0.000002185 - 2.490093369
71 RY*(11)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.797718588
72 RY*(12)O3 s(0.00%)p1.00(100.00%) 0.000000000 - 4.914330732
73 RY*(13)O3 s(10.76%)p1.59(17.13%)d6.70(72.11%) 0.000000146 - 2.042459138
74 RY*(14)O3 s(0.30%)p8.59(2.54%)d99.99(97.17%) 0.000000005 - 6.652535417
75 RY*(15)O3 s(0.00%)p1.00(0.89%)d99.99(99.11%) -0.000000000 - 1.462367905
76 RY*(16)O3 s(0.00%)p1.00(0.75%)d99.99(99.25%) -0.000000000 - 6.647314129
77 RY*(17)O3 s(0.00%)p1.00(2.54%)d38.31(97.46%) 0.000000000 - 1.540633227
78 RY*(18)O3 s(0.00%)p1.00(2.84%)d34.16(97.16%) 0.000000000 - 6.651757681
79 RY*(19)O3 s(1.30%)p73.38(95.73%)d2.27(2.96%) 0.000000221 - 2.443336679
80 RY*(20)O3 s(0.01%)p1.00(5.22%)d18.17(94.77%) 0.000000093 - 6.586938167
81 RY*(21)O3 s(2.44%)p1.47(3.58%)d38.50(93.98%) 0.000000224 - 1.546415991
82 RY*(22)O3 s(0.02%)p30.78(0.75%)d99.99(99.23%) 0.000000011 - 6.660232264
83 RY*(1)H4 s(0.00%)p1.00(100.00%) 0.000595335 - 1.808599040
84 RY*(2)H4 s(78.31%)p0.28(21.69%) 0.000455462 - 1.913805303
85 RY*(3)H4 s(85.38%)p0.17(14.62%) 0.000234955 - 1.366124415
86 RY*(4)H4 s(35.46%)p1.82(64.54%) 0.000178227 - 1.556643864
87 RY*(5)H4 s(0.91%)p99.99(99.09%) 0.000018491 - 2.746027733

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-C2 1025, 1026 1.994302705 - -1.011752065
2 BD(2)N1-C2 1027, 1028 1.997106742 - -0.387116907
3 BD(1)N1-H4 1029, 1030 1.921901142 - -0.657434728
4 BD(1)C2-O3 1031, 1032 1.996088038 - -1.137408510
5 BD(2)C2-O3 1033, 1034 1.991851854 - -0.495914696
6 CR(1)N1 1035 1.999141015 - -14.170591763
7 CR(1)C2 1036 1.999452118 - -10.199226301
8 CR(1)O3 1037 1.999724658 - -18.917773715
9 LP(1)N1 1038 1.720172852 - -0.420797445
10 LP(1)O3 1039 1.977323168 - -0.763638667
11 LP(2)O3 1040 1.655003832 - -0.321934657
12 RY*(1)N1 1041 0.001754841 - 0.723570540
13 RY*(2)N1 1042 0.001369168 - 1.105529305
14 RY*(3)N1 1043 0.000286034 - 1.327029382
15 RY*(4)N1 1044 0.000122571 - 2.614081136
16 RY*(5)N1 1045 0.000046426 - 3.671076002
17 RY*(6)N1 1046 0.000025021 - 1.955899271
18 RY*(7)N1 1047 0.000000002 - 1.677676196
19 RY*(8)N1 1048 0.000000002 - 34.217808706
20 RY*(9)N1 1049 0.000000031 - 1.280726373
21 RY*(10)N1 1050 0.000000061 - 1.489464927
22 RY*(11)N1 1051 -0.000000000 - 3.147627762
23 RY*(12)N1 1052 -0.000000000 - 1.191979619
24 RY*(13)N1 1053 0.000000002 - 1.090453081
25 RY*(14)N1 1054 0.000000008 - 4.646618841
26 RY*(15)N1 1055 0.000000000 - 1.042014009
27 RY*(16)N1 1056 -0.000000000 - 4.642221213
28 RY*(17)N1 1057 0.000000000 - 1.175587060
29 RY*(18)N1 1058 -0.000000000 - 4.673142861
30 RY*(19)N1 1059 0.000000002 - 3.351191659
31 RY*(20)N1 1060 0.000000025 - 4.541440971
32 RY*(21)N1 1061 0.000000028 - 1.098994721
33 RY*(22)N1 1062 0.000000005 - 4.714157067
34 RY*(1)C2 1063 0.016325453 - 1.258768987
35 RY*(2)C2 1064 0.003302313 - 3.093043824
36 RY*(3)C2 1065 0.002510071 - 3.007330328
37 RY*(4)C2 1066 0.001195762 - 2.665462394
38 RY*(5)C2 1067 0.000101437 - 0.983684965
39 RY*(6)C2 1068 0.000031148 - 3.554317421
40 RY*(7)C2 1069 0.000000143 - 10.144449149
41 RY*(8)C2 1070 0.000000045 - 1.871534977
42 RY*(9)C2 1071 0.000000029 - 5.691909704
43 RY*(10)C2 1072 0.000000000 - 0.756048816
44 RY*(11)C2 1073 -0.000000000 - 1.519733549
45 RY*(12)C2 1074 -0.000000000 - 1.246199133
46 RY*(13)C2 1075 0.000000047 - 4.100875380
47 RY*(14)C2 1076 0.000000635 - 2.430029471
48 RY*(15)C2 1077 -0.000000000 - 2.555676149
49 RY*(16)C2 1078 0.000000000 - 1.539108405
50 RY*(17)C2 1079 0.000000203 - 1.525218263
51 RY*(18)C2 1080 0.000000000 - 2.320747578
52 RY*(19)C2 1081 0.000000003 - 1.706513919
53 RY*(20)C2 1082 0.000000848 - 2.494095869
54 RY*(21)C2 1083 0.000000105 - 2.779042282
55 RY*(22)C2 1084 0.000000349 - 1.743216829
56 RY*(1)O3 1085 0.002382547 - 0.866150725
57 RY*(2)O3 1086 0.001654814 - 0.901385181
58 RY*(3)O3 1087 0.000210263 - 0.942074844
59 RY*(4)O3 1088 0.000142163 - 1.580128459
60 RY*(5)O3 1089 0.000035710 - 3.809889573
61 RY*(6)O3 1090 0.000000254 - 4.887445635
62 RY*(7)O3 1091 0.000000293 - 1.268922788
63 RY*(8)O3 1092 0.000000283 - 1.221741599
64 RY*(9)O3 1093 0.000000003 - 49.203541849
65 RY*(10)O3 1094 0.000002185 - 2.490093369
66 RY*(11)O3 1095 -0.000000000 - 0.797718588
67 RY*(12)O3 1096 0.000000000 - 4.914330732
68 RY*(13)O3 1097 0.000000146 - 2.042459138
69 RY*(14)O3 1098 0.000000005 - 6.652535417
70 RY*(15)O3 1099 -0.000000000 - 1.462367905
71 RY*(16)O3 1100 -0.000000000 - 6.647314129
72 RY*(17)O3 1101 0.000000000 - 1.540633227
73 RY*(18)O3 1102 0.000000000 - 6.651757681
74 RY*(19)O3 1103 0.000000221 - 2.443336679
75 RY*(20)O3 1104 0.000000093 - 6.586938167
76 RY*(21)O3 1105 0.000000224 - 1.546415991
77 RY*(22)O3 1106 0.000000011 - 6.660232264
78 RY*(1)H4 1107 0.000595335 - 1.808599040
79 RY*(2)H4 1108 0.000455462 - 1.913805303
80 RY*(3)H4 1109 0.000234955 - 1.366124415
81 RY*(4)H4 1110 0.000178227 - 1.556643864
82 RY*(5)H4 1111 0.000018491 - 2.746027733
83 BD*(1)N1-C2 0.014058484 - 0.719725268
84 BD*(2)N1-C2 0.339854390 - 0.005113081
85 BD*(1)N1-H4 0.022674828 - 0.405982968
86 BD*(1)C2-O3 0.043218939 - 0.635884461
87 BD*(2)C2-O3 0.295140729 - 0.043417359

Quote

EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS.