WebMO Job Summary

395585: CHON isofulminic 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 -168.603705049 Hartree
Dipole Moment 3.5678 Debye
Server class (397158)
CPU time 73.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 608.5713473 20.29975508256
b 11.1113544 0.37063488769
c 10.9121199 0.36398914011

Partial Charges

Atom Symbol Charge
1 O -0.134890  
2 N 0.053921  
3 C -0.225351  
4 H 0.306320  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.26062
2 - 2 - -14.41865
3 - 2 - -10.22685
4 - 2 - -1.18056
5 - 2 - -0.9336
6 - 2 - -0.68954
7 - 2 - -0.54122
8 - 2 - -0.49192
9 - 2 - -0.3684
10 - 2 - -0.32974
11 - 2 - -0.32944
12 - 0 - -0.03898
13 - 0 - -0.00281
14 - 0 - 0.01565
15 - 0 - 0.05401
16 - 0 - 0.07318
17 - 0 - 0.08248
18 - 0 - 0.08504
19 - 0 - 0.08965
20 - 0 - 0.12548
21 - 0 - 0.14733
22 - 0 - 0.18612
23 - 0 - 0.2019
24 - 0 - 0.21638
25 - 0 - 0.22525
26 - 0 - 0.24228
27 - 0 - 0.33547
28 - 0 - 0.40423
29 - 0 - 0.48821
30 - 0 - 0.5636
31 - 0 - 0.56411
32 - 0 - 0.64069
33 - 0 - 0.65486
34 - 0 - 0.73111
35 - 0 - 0.75454
36 - 0 - 0.78922
37 - 0 - 0.83192
38 - 0 - 0.85942
39 - 0 - 0.88508
40 - 0 - 0.93445
41 - 0 - 0.95381
42 - 0 - 0.97845
43 - 0 - 1.02053
44 - 0 - 1.07177
45 - 0 - 1.12741
46 - 0 - 1.15477
47 - 0 - 1.27533
48 - 0 - 1.34778
49 - 0 - 1.40569
50 - 0 - 1.42567
51 - 0 - 1.52337
52 - 0 - 1.64285
53 - 0 - 1.70671
54 - 0 - 1.99184
55 - 0 - 2.0604
56 - 0 - 2.27491
57 - 0 - 2.31866
58 - 0 - 2.44775
59 - 0 - 2.50533
60 - 0 - 2.76891
61 - 0 - 2.7872
62 - 0 - 2.85634
63 - 0 - 3.24611
64 - 0 - 3.24895
65 - 0 - 3.36552
66 - 0 - 3.41164
67 - 0 - 3.49259
68 - 0 - 3.69363
69 - 0 - 3.88961
70 - 0 - 3.91568
71 - 0 - 4.67905
72 - 0 - 4.70472
73 - 0 - 4.72968
74 - 0 - 4.88863
75 - 0 - 5.08371
76 - 0 - 5.08732
77 - 0 - 5.36623
78 - 0 - 5.60591
79 - 0 - 5.86888
80 - 0 - 6.70368
81 - 0 - 6.84365
82 - 0 - 6.86278
83 - 0 - 6.98826
84 - 0 - 7.18549
85 - 0 - 24.05509
86 - 0 - 35.55601
87 - 0 - 49.86034
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -0.46560  
2 N -0.22436  
3 C 0.19858  
4 H 0.49139  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 O1 Cor(1S) 1.999748412 - -19.073451758
2 O1 Val(2S) 1.690343350 - -0.980627335
3 O1 Ryd(4S) 0.001635178 - 1.771855041
4 O1 Ryd(3S) 0.000104377 - 0.994430128
5 O1 Ryd(5S) 0.000000599 - 49.505576048
6 O1 Val(2p) 1.603057348 - -0.387211884
7 O1 Ryd(3p) 0.002759832 - 0.630804562
8 O1 Ryd(4p) 0.000142134 - 1.518222593
9 O1 Ryd(5p) 0.000009570 - 4.341075538
10 O1 Val(2p) 1.231650932 - -0.360696254
11 O1 Ryd(3p) 0.002495980 - 0.557636944
12 O1 Ryd(4p) 0.000128909 - 1.576189853
13 O1 Ryd(5p) 0.000029631 - 4.308673381
14 O1 Val(2p) 1.920026398 - -0.397664430
15 O1 Ryd(3p) 0.004942466 - 0.515406259
16 O1 Ryd(4p) 0.000005931 - 1.403099225
17 O1 Ryd(5p) 0.000002413 - 4.135866443
18 O1 Ryd(3d) 0.002024550 - 2.011839963
19 O1 Ryd(4d) 0.000070741 - 6.832690180
20 O1 Ryd(3d) 0.001513739 - 1.733835492
21 O1 Ryd(4d) 0.000041059 - 6.515510488
22 O1 Ryd(3d) 0.001523734 - 1.855081103
23 O1 Ryd(4d) 0.000038249 - 6.693330592
24 O1 Ryd(3d) 0.002018402 - 2.483673093
25 O1 Ryd(4d) 0.000116013 - 7.098304100
26 O1 Ryd(3d) 0.001166652 - 2.101995370
27 O1 Ryd(4d) 0.000006603 - 6.778991696
28 N2 Cor(1S) 1.998914012 - -14.279587095
29 N2 Val(2S) 1.188734248 - -0.522366582
30 N2 Ryd(4S) 0.001123936 - 0.922948576
31 N2 Ryd(3S) 0.000437409 - 0.711475858
32 N2 Ryd(5S) 0.000008408 - 35.229137925
33 N2 Val(2p) 1.475240959 - -0.288391168
34 N2 Ryd(3p) 0.001545300 - 0.482779829
35 N2 Ryd(4p) 0.000241588 - 0.783303155
36 N2 Ryd(5p) 0.000008237 - 3.532428024
37 N2 Val(2p) 1.098368952 - -0.282558550
38 N2 Ryd(4p) 0.012304057 - 0.737565481
39 N2 Ryd(3p) 0.000166667 - 0.695550496
40 N2 Ryd(5p) 0.000142153 - 4.415667363
41 N2 Val(2p) 1.439693066 - -0.279202128
42 N2 Ryd(3p) 0.000393031 - 0.491248462
43 N2 Ryd(4p) 0.000237242 - 0.797116116
44 N2 Ryd(5p) 0.000004529 - 3.482830194
45 N2 Ryd(3d) 0.002110279 - 2.109065640
46 N2 Ryd(4d) 0.000072051 - 4.773804554
47 N2 Ryd(3d) 0.000116110 - 1.733687371
48 N2 Ryd(4d) 0.000012413 - 4.014013328
49 N2 Ryd(3d) 0.003020597 - 1.965470826
50 N2 Ryd(4d) 0.000009155 - 4.729841678
51 N2 Ryd(3d) 0.000882509 - 2.585837585
52 N2 Ryd(4d) 0.000190241 - 4.865217300
53 N2 Ryd(3d) 0.000327932 - 2.062902487
54 N2 Ryd(4d) 0.000058606 - 4.317184981
55 C3 Cor(1S) 1.999422256 - -10.036721632
56 C3 Val(2S) 1.591143808 - -0.394184823
57 C3 Ryd(4S) 0.010534912 - 0.796040266
58 C3 Ryd(3S) 0.000252444 - 0.729501807
59 C3 Ryd(5S) 0.000002112 - 22.788751014
60 C3 Val(2p) 0.554090430 - -0.058007258
61 C3 Ryd(4p) 0.000479587 - 0.677783160
62 C3 Ryd(5p) 0.000042240 - 2.284122245
63 C3 Ryd(3p) 0.000015052 - 0.457574066
64 C3 Val(2p) 1.008736360 - 0.046325791
65 C3 Ryd(4p) 0.005128524 - 0.690584838
66 C3 Ryd(5p) 0.000151112 - 2.290044006
67 C3 Ryd(3p) 0.000039443 - 0.618247407
68 C3 Val(2p) 0.623233506 - -0.066626334
69 C3 Ryd(4p) 0.000567034 - 0.677569645
70 C3 Ryd(5p) 0.000018803 - 2.291283601
71 C3 Ryd(3p) 0.000011902 - 0.451031669
72 C3 Ryd(3d) 0.002506192 - 2.189297743
73 C3 Ryd(4d) 0.000070406 - 2.510554023
74 C3 Ryd(3d) 0.000134595 - 1.950668960
75 C3 Ryd(4d) 0.000006342 - 2.063566439
76 C3 Ryd(3d) 0.002846046 - 2.087761729
77 C3 Ryd(4d) 0.000031187 - 2.436320834
78 C3 Ryd(3d) 0.001422566 - 2.533854062
79 C3 Ryd(4d) 0.000116178 - 2.643885911
80 C3 Ryd(3d) 0.000386672 - 2.167994140
81 C3 Ryd(4d) 0.000033118 - 2.250468124
82 H4 Val(1S) 0.504113792 - 0.030623859
83 H4 Ryd(3S) 0.000556384 - 1.929800887
84 H4 Ryd(2S) 0.000484515 - 0.539139595
85 H4 Ryd(2p) 0.001062864 - 2.491599349
86 H4 Ryd(2p) 0.000822279 - 1.763765134
87 H4 Ryd(2p) 0.001570453 - 1.563948108

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)O1(N2) 1s(21.61%)p3.62(78.22%)d0.01(0.17%) 1.081177096 - -0.445078018
2 BD(1)N2(O1) 2s(35.64%)p1.80(64.28%)d0.00(0.08%) 0.961265610 - -0.379153963
3 BD(1)O1(H4) 1s(20.32%)p3.91(79.56%)d0.01(0.12%) 1.483333418 - -0.516235397
4 BD(1)H4(O1) 4s(99.78%)p0.00(0.22%) 0.505178417 - 0.040369935
5 BD(1)N2(C3) 2s(61.60%)p0.62(38.37%)d0.00(0.03%) 1.346276466 - -0.411515572
6 BD(1)C3(N2) 3s(26.03%)p2.83(73.76%)d0.01(0.21%) 0.665379564 - 0.154540718
7 BD(2)N2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.440541956 - -0.278526593
8 BD(2)C3(N2) 3s(0.00%)p1.00(99.52%)d0.00(0.48%) 0.626194162 - -0.058447267
9 BD(3)N2(C3) 2s(2.77%)p35.15(97.19%)d0.02(0.05%) 1.460902862 - -0.289563889
10 BD(3)C3(N2) 3s(2.59%)p37.49(96.95%)d0.18(0.46%) 0.559649128 - -0.037077231
11 CR(1)O1 s(100.00%)p0.00(0.00%) 1.999746963 - -19.073946438
12 CR(1)N2 s(100.00%)p0.00(0.00%) 1.998919307 - -14.279746492
13 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999411346 - -10.039034269
14 LP(1)O1 s(58.09%)p0.72(41.84%)d0.00(0.07%) 1.969085368 - -0.752869913
15 LP(2)O1 s(0.00%)p1.00(99.86%)d0.00(0.14%) 1.923987709 - -0.399604096
16 LP(1)C3 s(72.19%)p0.38(27.79%)d0.00(0.02%) 1.947837623 - -0.446196479
17 RY*(1)O1 s(0.00%)p1.00(91.20%)d0.10(8.80%) 0.004106280 - 0.684388875
18 RY*(2)O1 s(19.37%)p3.35(64.96%)d0.81(15.66%) 0.003088460 - 0.990654724
19 RY*(3)O1 s(24.43%)p2.96(72.41%)d0.13(3.16%) 0.000866951 - 1.130394249
20 RY*(4)O1 s(31.47%)p1.00(31.62%)d1.17(36.92%) 0.000182624 - 2.025988673
21 RY*(5)O1 s(0.33%)p99.99(99.15%)d1.59(0.53%) 0.000005388 - 1.524340035
22 RY*(6)O1 s(0.02%)p99.99(99.95%)d2.21(0.04%) 0.000000601 - 4.360597601
23 RY*(7)O1 s(75.74%)p0.11(8.34%)d0.21(15.93%) 0.000003432 - 1.307518560
24 RY*(8)O1 s(9.63%)p8.60(82.76%)d0.79(7.62%) 0.000009152 - 1.476298283
25 RY*(9)O1 s(1.24%)p79.21(98.49%)d0.22(0.27%) 0.000002239 - 4.170918455
26 RY*(10)O1 s(99.92%)p0.00(0.04%)d0.00(0.04%) 0.000000011 - 49.614021302
27 RY*(11)O1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.377458549
28 RY*(12)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 4.130496677
29 RY*(13)O1 s(2.60%)p6.08(15.81%)d31.38(81.59%) 0.000001677 - 1.844743688
30 RY*(14)O1 s(0.05%)p12.54(0.60%)d99.99(99.35%) 0.000000080 - 6.752774080
31 RY*(15)O1 s(0.00%)p1.00(0.31%)d99.99(99.69%) 0.000000000 - 1.732956819
32 RY*(16)O1 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000000 - 6.515894899
33 RY*(17)O1 s(0.00%)p1.00(8.19%)d11.21(91.81%) 0.000000000 - 1.772794457
34 RY*(18)O1 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.000000000 - 6.640078993
35 RY*(19)O1 s(31.03%)p0.76(23.45%)d1.47(45.53%) 0.000001195 - 1.478448476
36 RY*(20)O1 s(0.60%)p0.46(0.28%)d99.99(99.12%) 0.000000029 - 7.051075280
37 RY*(21)O1 s(3.15%)p0.76(2.41%)d29.95(94.44%) 0.000004325 - 1.998326222
38 RY*(22)O1 s(0.40%)p0.33(0.13%)d99.99(99.46%) 0.000000203 - 6.772001397
39 RY*(1)N2 s(0.77%)p99.99(99.02%)d0.28(0.21%) 0.010464867 - 0.809975497
40 RY*(2)N2 s(0.00%)p1.00(12.57%)d6.96(87.43%) 0.002944188 - 1.736621657
41 RY*(3)N2 s(0.06%)p99.99(22.01%)d99.99(77.93%) 0.002332029 - 1.653210900
42 RY*(4)N2 s(1.58%)p50.06(79.23%)d12.12(19.19%) 0.000619018 - 1.254030803
43 RY*(5)N2 s(71.22%)p0.10(6.90%)d0.31(21.88%) 0.000070941 - 1.505266102
44 RY*(6)N2 s(10.30%)p8.41(86.61%)d0.30(3.09%) 0.000016929 - 0.901577430
45 RY*(7)N2 s(97.83%)p0.02(1.72%)d0.00(0.45%) 0.000000001 - 34.421488714
46 RY*(8)N2 s(91.74%)p0.04(3.84%)d0.05(4.42%) 0.000000192 - 0.771016780
47 RY*(9)N2 s(0.78%)p99.99(97.94%)d1.65(1.28%) 0.000004898 - 4.591551205
48 RY*(10)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.405455316
49 RY*(11)N2 s(0.00%)p1.00(70.95%)d0.41(29.05%) 0.000000000 - 1.173666490
50 RY*(12)N2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000000 - 3.486298141
51 RY*(13)N2 s(0.24%)p99.99(90.92%)d37.20(8.84%) 0.000000067 - 0.942885330
52 RY*(14)N2 s(0.03%)p33.49(0.89%)d99.99(99.09%) 0.000000021 - 4.887637326
53 RY*(15)N2 s(0.00%)p1.00(16.48%)d5.07(83.52%) 0.000000000 - 1.584458733
54 RY*(16)N2 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000000000 - 4.025527203
55 RY*(17)N2 s(0.08%)p99.99(99.78%)d1.68(0.14%) 0.000000013 - 3.558049791
56 RY*(18)N2 s(0.00%)p1.00(0.03%)d99.99(99.97%) -0.000000000 - 4.801504900
57 RY*(19)N2 s(20.16%)p0.31(6.31%)d3.65(73.54%) 0.000002397 - 2.182352313
58 RY*(20)N2 s(0.49%)p5.99(2.93%)d99.99(96.58%) 0.000001010 - 4.631925350
59 RY*(21)N2 s(4.69%)p0.26(1.21%)d20.06(94.10%) 0.000000769 - 1.828406575
60 RY*(22)N2 s(0.05%)p18.19(0.85%)d99.99(99.10%) 0.000000144 - 4.272571661
61 RY*(1)C3 s(62.34%)p0.54(33.60%)d0.07(4.06%) 0.001626612 - 1.461300904
62 RY*(2)C3 s(0.00%)p1.00(95.91%)d0.04(4.09%) 0.000655252 - 0.702487778
63 RY*(3)C3 s(15.17%)p4.89(74.16%)d0.70(10.67%) 0.000338960 - 0.783760691
64 RY*(4)C3 s(8.53%)p8.53(72.75%)d2.19(18.72%) 0.000274908 - 1.154387801
65 RY*(5)C3 s(27.75%)p1.62(44.87%)d0.99(27.38%) 0.000048933 - 1.636154266
66 RY*(6)C3 s(0.13%)p99.99(98.98%)d7.11(0.90%) 0.000000187 - 0.400558384
67 RY*(7)C3 s(98.85%)p0.01(0.87%)d0.00(0.29%) 0.000000097 - 22.172875203
68 RY*(8)C3 s(80.87%)p0.14(10.93%)d0.10(8.20%) 0.000000332 - 0.735088873
69 RY*(9)C3 s(4.84%)p18.04(87.34%)d1.62(7.82%) 0.000004085 - 1.682695048
70 RY*(10)C3 s(0.05%)p99.99(99.69%)d4.91(0.26%) 0.000000026 - 2.430426416
71 RY*(11)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 2.409266887
72 RY*(12)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.390553295
73 RY*(13)C3 s(0.08%)p99.99(9.42%)d99.99(90.50%) 0.000000067 - 2.069353450
74 RY*(14)C3 s(0.09%)p99.99(22.27%)d99.99(77.63%) 0.000000024 - 2.331608932
75 RY*(15)C3 s(0.00%)p1.00(0.08%)d99.99(99.92%) -0.000000000 - 1.953697519
76 RY*(16)C3 s(0.00%)p1.00(0.60%)d99.99(99.40%) 0.000000000 - 2.054714161
77 RY*(17)C3 s(0.00%)p1.00(0.77%)d99.99(99.23%) -0.000000000 - 2.083693797
78 RY*(18)C3 s(0.00%)p1.00(3.13%)d30.98(96.87%) 0.000000000 - 2.355610374
79 RY*(19)C3 s(0.02%)p99.99(34.87%)d99.99(65.11%) 0.000000899 - 1.672536374
80 RY*(20)C3 s(0.29%)p16.83(4.81%)d99.99(94.91%) 0.000000245 - 2.868532926
81 RY*(21)C3 s(0.10%)p60.43(6.31%)d99.99(93.59%) 0.000000304 - 1.878411174
82 RY*(22)C3 s(0.08%)p7.67(0.64%)d99.99(99.28%) 0.000000071 - 2.276191711
83 RY*(1)H4 s(0.00%)p1.00(100.00%) 0.001570453 - 1.563948108
84 RY*(2)H4 s(39.00%)p1.56(61.00%) 0.001212176 - 1.680293984
85 RY*(3)H4 s(96.56%)p0.04(3.44%) 0.000509207 - 0.985238763
86 RY*(4)H4 s(61.10%)p0.64(38.90%) 0.000132787 - 1.569673364
87 RY*(5)H4 s(3.56%)p27.05(96.44%) 0.000007246 - 2.479352779

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)O1-N2 262, 263 1.997882055 - -1.024456070
2 BD(1)O1-H4 264, 265 1.980197728 - -0.803409420
3 BD(1)N2-C3 266, 267 1.998072074 - -1.013199948
4 BD(2)N2-C3 268, 269 1.995887474 - -0.398868495
5 BD(3)N2-C3 270, 271 1.986255992 - -0.443989329
6 CR(1)O1 272 1.999746963 - -19.073946438
7 CR(1)N2 273 1.998919307 - -14.279746492
8 CR(1)C3 274 1.999411345 - -10.039034264
9 LP(1)O1 275 1.969085368 - -0.752869913
10 LP(2)O1 276 1.923987709 - -0.399604096
11 LP(1)C3 277 1.947837622 - -0.446196479
12 RY*(1)O1 278 0.004106280 - 0.684388875
13 RY*(2)O1 279 0.003088460 - 0.990654724
14 RY*(3)O1 280 0.000866951 - 1.130394249
15 RY*(4)O1 281 0.000182624 - 2.025988673
16 RY*(5)O1 282 0.000005388 - 1.524340035
17 RY*(6)O1 283 0.000000601 - 4.360597601
18 RY*(7)O1 284 0.000003432 - 1.307518560
19 RY*(8)O1 285 0.000009152 - 1.476298283
20 RY*(9)O1 286 0.000002239 - 4.170918455
21 RY*(10)O1 287 0.000000011 - 49.614021302
22 RY*(11)O1 288 0.000000000 - 1.377458549
23 RY*(12)O1 289 0.000000000 - 4.130496677
24 RY*(13)O1 290 0.000001677 - 1.844743688
25 RY*(14)O1 291 0.000000080 - 6.752774080
26 RY*(15)O1 292 0.000000000 - 1.732956819
27 RY*(16)O1 293 0.000000000 - 6.515894899
28 RY*(17)O1 294 0.000000000 - 1.772794457
29 RY*(18)O1 295 0.000000000 - 6.640078993
30 RY*(19)O1 296 0.000001195 - 1.478448476
31 RY*(20)O1 297 0.000000029 - 7.051075280
32 RY*(21)O1 298 0.000004325 - 1.998326222
33 RY*(22)O1 299 0.000000203 - 6.772001397
34 RY*(1)N2 300 0.010464867 - 0.809975497
35 RY*(2)N2 301 0.002944188 - 1.736621657
36 RY*(3)N2 302 0.002332029 - 1.653210900
37 RY*(4)N2 303 0.000619018 - 1.254030803
38 RY*(5)N2 304 0.000070941 - 1.505266102
39 RY*(6)N2 305 0.000016929 - 0.901577430
40 RY*(7)N2 306 0.000000001 - 34.421488714
41 RY*(8)N2 307 0.000000192 - 0.771016780
42 RY*(9)N2 308 0.000004898 - 4.591551205
43 RY*(10)N2 309 0.000000000 - 0.405455316
44 RY*(11)N2 310 0.000000000 - 1.173666490
45 RY*(12)N2 311 0.000000000 - 3.486298141
46 RY*(13)N2 312 0.000000067 - 0.942885330
47 RY*(14)N2 313 0.000000021 - 4.887637326
48 RY*(15)N2 314 0.000000000 - 1.584458733
49 RY*(16)N2 315 0.000000000 - 4.025527203
50 RY*(17)N2 316 0.000000013 - 3.558049791
51 RY*(18)N2 317 -0.000000000 - 4.801504900
52 RY*(19)N2 318 0.000002397 - 2.182352313
53 RY*(20)N2 319 0.000001010 - 4.631925350
54 RY*(21)N2 320 0.000000769 - 1.828406575
55 RY*(22)N2 321 0.000000144 - 4.272571661
56 RY*(1)C3 322 0.001626612 - 1.461300904
57 RY*(2)C3 323 0.000655252 - 0.702487778
58 RY*(3)C3 324 0.000338960 - 0.783760691
59 RY*(4)C3 325 0.000274908 - 1.154387801
60 RY*(5)C3 326 0.000048933 - 1.636154266
61 RY*(6)C3 327 0.000000187 - 0.400558384
62 RY*(7)C3 328 0.000000097 - 22.172875203
63 RY*(8)C3 329 0.000000332 - 0.735088873
64 RY*(9)C3 330 0.000004085 - 1.682695048
65 RY*(10)C3 331 0.000000026 - 2.430426416
66 RY*(11)C3 332 -0.000000000 - 2.409266887
67 RY*(12)C3 333 0.000000000 - 0.390553295
68 RY*(13)C3 334 0.000000067 - 2.069353450
69 RY*(14)C3 335 0.000000024 - 2.331608932
70 RY*(15)C3 336 -0.000000000 - 1.953697519
71 RY*(16)C3 337 0.000000000 - 2.054714161
72 RY*(17)C3 338 -0.000000000 - 2.083693797
73 RY*(18)C3 339 0.000000000 - 2.355610374
74 RY*(19)C3 340 0.000000899 - 1.672536374
75 RY*(20)C3 341 0.000000245 - 2.868532926
76 RY*(21)C3 342 0.000000304 - 1.878411174
77 RY*(22)C3 343 0.000000071 - 2.276191711
78 RY*(1)H4 344 0.001570453 - 1.563948108
79 RY*(2)H4 345 0.001212176 - 1.680293984
80 RY*(3)H4 346 0.000509207 - 0.985238763
81 RY*(4)H4 347 0.000132787 - 1.569673364
82 RY*(5)H4 348 0.000007246 - 2.479352779
83 BD*(1)O1-N2 0.044560650 - 0.200224090
84 BD*(1)O1-H4 0.008314106 - 0.327543959
85 BD*(1)N2-C3 0.013583956 - 0.756225094
86 BD*(2)N2-C3 0.070848644 - 0.061894635
87 BD*(3)N2-C3 0.034295997 - 0.117348209

Quote

THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM