WebMO Job Summary

395354: H2OBr(-1) bromide water dimer Cs, 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) EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry BrH2O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2650.71485542 Hartree
Dipole Moment 1.3077 Debye
Server class (396927)
CPU time 75.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 533.8100131 17.80598540274
b 3.2133068 0.10718437753
c 3.1940798 0.10654303385

Partial Charges

Atom Symbol Charge
1 O -0.599608  
2 H 0.314575  
3 H 0.238632  
4 Br -0.953600  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.54266
2 - 2 - -62.19732
3 - 2 - -56.01465
4 - 2 - -56.01443
5 - 2 - -56.01439
6 - 2 - -18.95699
7 - 2 - -8.41588
8 - 2 - -6.23927
9 - 2 - -6.2384
10 - 2 - -6.23826
11 - 2 - -2.35086
12 - 2 - -2.35059
13 - 2 - -2.35047
14 - 2 - -2.34978
15 - 2 - -2.34978
16 - 2 - -0.84235
17 - 2 - -0.49133
18 - 2 - -0.35428
19 - 2 - -0.23526
20 - 2 - -0.15144
21 - 2 - -0.05851
22 - 2 - -0.05276
23 - 2 - -0.05178
24 - 0 - 0.158
25 - 0 - 0.17848
26 - 0 - 0.19196
27 - 0 - 0.19313
28 - 0 - 0.24349
29 - 0 - 0.28589
30 - 0 - 0.30776
31 - 0 - 0.31365
32 - 0 - 0.34676
33 - 0 - 0.37951
34 - 0 - 0.5463
35 - 0 - 0.55078
36 - 0 - 0.55463
37 - 0 - 0.55947
38 - 0 - 0.58897
39 - 0 - 0.60885
40 - 0 - 0.611
41 - 0 - 0.63413
42 - 0 - 0.68538
43 - 0 - 0.7419
44 - 0 - 0.86207
45 - 0 - 1.11064
46 - 0 - 1.13325
47 - 0 - 1.1636
48 - 0 - 1.30399
49 - 0 - 1.32783
50 - 0 - 1.43289
51 - 0 - 1.50494
52 - 0 - 1.84831
53 - 0 - 1.86195
54 - 0 - 1.86511
55 - 0 - 2.04032
56 - 0 - 2.05398
57 - 0 - 2.05612
58 - 0 - 2.08253
59 - 0 - 2.19776
60 - 0 - 2.21375
61 - 0 - 2.21968
62 - 0 - 2.24829
63 - 0 - 2.25742
64 - 0 - 2.26574
65 - 0 - 2.53231
66 - 0 - 2.59959
67 - 0 - 2.7463
68 - 0 - 3.00634
69 - 0 - 3.15929
70 - 0 - 5.10127
71 - 0 - 5.55553
72 - 0 - 5.94663
73 - 0 - 6.43793
74 - 0 - 6.43904
75 - 0 - 6.44586
76 - 0 - 6.45424
77 - 0 - 6.52766
78 - 0 - 6.77424
79 - 0 - 6.94686
80 - 0 - 6.95774
81 - 0 - 7.05026
82 - 0 - 7.09556
83 - 0 - 7.28991
84 - 0 - 7.79684
85 - 0 - 7.7987
86 - 0 - 7.83658
87 - 0 - 48.07268
88 - 0 - 50.0224
89 - 0 - 290.01601
90 - 0 - 290.01783
91 - 0 - 290.05006102
92 - 0 - 999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -0.98431  
2 H 0.49667  
3 H 0.44717  
4 Br -0.95953  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 O1 Cor(1S) 1.999832293 - -18.742177612
2 O1 Val(2S) 1.754445641 - -0.790959355
3 O1 Ryd(4S) 0.001375183 - 1.401962702
4 O1 Ryd(3S) 0.000050872 - 0.794747811
5 O1 Ryd(5S) 0.000000239 - 49.825297948
6 O1 Val(2p) 1.538145164 - -0.115943896
7 O1 Ryd(3p) 0.002944990 - 0.697905635
8 O1 Ryd(4p) 0.000125008 - 1.907728803
9 O1 Ryd(5p) 0.000005173 - 4.484101973
10 O1 Val(2p) 1.684278608 - -0.141301053
11 O1 Ryd(3p) 0.001375523 - 0.652513731
12 O1 Ryd(4p) 0.000111271 - 1.898862914
13 O1 Ryd(5p) 0.000018464 - 4.408302063
14 O1 Val(2p) 1.992982072 - -0.146539398
15 O1 Ryd(3p) 0.002029866 - 0.602378701
16 O1 Ryd(4p) 0.000002348 - 1.739977292
17 O1 Ryd(5p) 0.000000996 - 4.241873073
18 O1 Ryd(3d) 0.001347858 - 2.088403631
19 O1 Ryd(4d) 0.000029345 - 7.004818074
20 O1 Ryd(3d) 0.000942215 - 1.883508291
21 O1 Ryd(4d) 0.000010680 - 6.859645606
22 O1 Ryd(3d) 0.001093949 - 1.872069854
23 O1 Ryd(4d) 0.000012173 - 6.856436551
24 O1 Ryd(3d) 0.001477319 - 2.686228514
25 O1 Ryd(4d) 0.000136888 - 7.224411764
26 O1 Ryd(3d) 0.001534583 - 2.151356827
27 O1 Ryd(4d) 0.000001788 - 6.977665784
28 H2 Val(1S) 0.497262410 - 0.294401981
29 H2 Ryd(3S) 0.003000650 - 1.612626502
30 H2 Ryd(2S) 0.000075023 - 1.439911191
31 H2 Ryd(2p) 0.000751916 - 1.960997329
32 H2 Ryd(2p) 0.001121873 - 2.752073314
33 H2 Ryd(2p) 0.001113235 - 1.825597800
34 H3 Val(1S) 0.548743392 - 0.273407273
35 H3 Ryd(2S) 0.000569092 - 1.294207505
36 H3 Ryd(3S) 0.000139039 - 1.507234423
37 H3 Ryd(2p) 0.000697218 - 2.827447394
38 H3 Ryd(2p) 0.001075117 - 1.841656294
39 H3 Ryd(2p) 0.001607115 - 1.784942362
40 Br4 Cor(1S) 2.000000000 - -480.518199844
41 Br4 Cor(2S) 1.999999999 - -62.789551519
42 Br4 Cor(3S) 1.999998327 - -9.835283021
43 Br4 Val(4S) 1.997320769 - -0.501715333
44 Br4 Ryd(6S) 0.000180722 - 0.637000625
45 Br4 Ryd(5S) 0.000030834 - 0.526625179
46 Br4 Ryd(7S) 0.000000150 - 17.268611633
47 Br4 Ryd(8S) 0.000000003 - 96.893356211
48 Br4 Ryd(9S) 0.000000000 - 961.289613692
49 Br4 Cor(2p) 1.999999985 - -49.621229243
50 Br4 Cor(3p) 1.999999952 - -12.631214849
51 Br4 Val(4p) 1.999003364 - -0.053125490
52 Br4 Ryd(5p) 0.000073898 - 0.209089424
53 Br4 Ryd(6p) 0.000002424 - 0.678317786
54 Br4 Ryd(7p) 0.000000410 - 3.510047667
55 Br4 Ryd(8p) 0.000000026 - 13.752743329
56 Br4 Ryd(9p) 0.000000000 - 282.692128358
57 Br4 Cor(2p) 1.999999942 - -49.621583810
58 Br4 Cor(3p) 1.999999696 - -12.631916669
59 Br4 Val(4p) 1.961477110 - -0.053813177
60 Br4 Ryd(5p) 0.000198701 - 0.240733217
61 Br4 Ryd(6p) 0.000030528 - 0.805846879
62 Br4 Ryd(7p) 0.000009383 - 3.542349773
63 Br4 Ryd(8p) 0.000000230 - 13.758802979
64 Br4 Ryd(9p) 0.000000000 - 282.693525913
65 Br4 Cor(2p) 1.999999997 - -49.621158369
66 Br4 Cor(3p) 1.999999992 - -12.631090782
67 Br4 Val(4p) 1.999893117 - -0.052427844
68 Br4 Ryd(5p) 0.000121552 - 0.209435490
69 Br4 Ryd(6p) 0.000001839 - 0.675974006
70 Br4 Ryd(7p) 0.000001151 - 3.510419883
71 Br4 Ryd(8p) 0.000000090 - 13.752693644
72 Br4 Ryd(9p) 0.000000000 - 282.692101324
73 Br4 Cor(3d) 1.999991750 - -2.350576399
74 Br4 Ryd(4d) 0.000145985 - 0.571513479
75 Br4 Ryd(5d) 0.000002381 - 2.609951075
76 Br4 Ryd(6d) 0.000000023 - 5.899302643
77 Br4 Cor(3d) 1.999999695 - -2.349789678
78 Br4 Ryd(4d) 0.000000577 - 0.553947080
79 Br4 Ryd(5d) 0.000000004 - 2.588900704
80 Br4 Ryd(6d) 0.000000001 - 5.899821547
81 Br4 Cor(3d) 1.999996924 - -2.350456554
82 Br4 Ryd(4d) 0.000186577 - 0.560119050
83 Br4 Ryd(5d) 0.000003797 - 2.599501703
84 Br4 Ryd(6d) 0.000000040 - 5.899283707
85 Br4 Cor(3d) 1.999980641 - -2.350603518
86 Br4 Ryd(4d) 0.000623667 - 0.699597158
87 Br4 Ryd(5d) 0.000007136 - 2.701434352
88 Br4 Ryd(6d) 0.000000144 - 5.900695184
89 Br4 Cor(3d) 1.999992620 - -2.349983000
90 Br4 Ryd(4d) 0.000253675 - 0.604419397
91 Br4 Ryd(5d) 0.000003539 - 2.628038989
92 Br4 Ryd(6d) 0.000000047 - 5.900284769

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)O1(H2) 1s(26.48%)p2.77(73.41%)d0.00(0.11%) 1.538641564 - -0.297149374
2 BD(1)H2(O1) 2s(99.84%)p0.00(0.16%) 0.497659586 - 0.312783137
3 BD(1)O1(H3) 1s(21.77%)p3.59(78.12%)d0.01(0.11%) 1.450065278 - -0.246634038
4 BD(1)H3(O1) 3s(99.88%)p0.00(0.12%) 0.549387017 - 0.280711753
5 CR(1)O1 s(100.00%) 1.999832241 - -18.742409691
6 CR(1)Br4 s(100.00%) 2.000000000 - -480.518199847
7 CR(2)Br4 s(100.00%) 1.999999999 - -62.789551522
8 CR(3)Br4 s(100.00%) 1.999998327 - -9.835283650
9 CR(4)Br4 s(0.00%)p1.00(100.00%) 1.999999985 - -49.621229223
10 CR(5)Br4 s(0.00%)p1.00(100.00%) 1.999999952 - -12.631214809
11 CR(6)Br4 s(0.00%)p1.00(100.00%) 1.999999942 - -49.621583861
12 CR(7)Br4 s(0.00%)p1.00(100.00%) 1.999999696 - -12.631916855
13 CR(8)Br4 s(0.00%)p1.00(100.00%) 1.999999997 - -49.621158365
14 CR(9)Br4 s(0.00%)p1.00(100.00%) 1.999999992 - -12.631090776
15 CR(10)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999991749 - -2.350576395
16 CR(11)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999999695 - -2.349789678
17 CR(12)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996924 - -2.350456554
18 CR(13)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999980640 - -2.350603530
19 CR(14)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999992620 - -2.349983003
20 LP(1)O1 s(51.75%)p0.93(48.19%)d0.00(0.06%) 1.997809109 - -0.491186145
21 LP(2)O1 s(0.00%)p1.00(99.90%)d0.00(0.10%) 1.997061971 - -0.148367459
22 LP(1)Br4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 1.999962370 - -0.052445983
23 LP(2)Br4 s(82.46%)p0.21(17.54%)d0.00(0.00%) 1.999939015 - -0.422865309
24 LP(3)Br4 s(11.30%)p7.85(88.70%)d0.00(0.00%) 1.999798468 - -0.103594418
25 LP(4)Br4 s(6.24%)p15.01(93.73%)d0.00(0.03%) 1.958898676 - -0.082022029
26 RY*(1)O1 s(47.41%)p1.08(51.32%)d0.03(1.26%) 0.000793895 - 1.111033960
27 RY*(2)O1 s(33.23%)p1.72(57.26%)d0.29(9.51%) 0.000074662 - 0.714953666
28 RY*(3)O1 s(99.96%)p0.00(0.03%)d0.00(0.01%) 0.000000021 - 49.865974424
29 RY*(4)O1 s(75.74%)p0.32(24.25%)d0.00(0.02%) 0.000001269 - 0.972251356
30 RY*(5)O1 s(1.78%)p55.01(97.77%)d0.25(0.45%) 0.000002310 - 1.908876088
31 RY*(6)O1 s(0.14%)p99.99(99.82%)d0.28(0.04%) 0.000000370 - 4.567851873
32 RY*(7)O1 s(35.04%)p1.85(64.96%)d0.00(0.00%) 0.000004060 - 0.793704482
33 RY*(8)O1 s(0.47%)p99.99(99.42%)d0.24(0.11%) 0.000003104 - 1.869684220
34 RY*(9)O1 s(1.14%)p86.82(98.81%)d0.04(0.05%) 0.000000433 - 4.424521580
35 RY*(10)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000006003 - 0.603188691
36 RY*(11)O1 s(0.00%)p1.00(100.00%) 0.000001511 - 1.739966357
37 RY*(12)O1 s(0.00%)p1.00(100.00%) 0.000000416 - 4.241867570
38 RY*(13)O1 s(3.02%)p1.54(4.66%)d30.52(92.32%) 0.000001123 - 2.000670273
39 RY*(14)O1 s(0.17%)p3.04(0.52%)d99.99(99.32%) 0.000000020 - 6.991786504
40 RY*(15)O1 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000000088 - 1.884061782
41 RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000001 - 6.859574930
42 RY*(17)O1 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000004048 - 1.872706822
43 RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000260 - 6.856351275
44 RY*(19)O1 s(1.44%)p0.73(1.06%)d67.67(97.50%) 0.000000809 - 2.629204393
45 RY*(20)O1 s(0.26%)p0.77(0.20%)d99.99(99.54%) 0.000000021 - 7.201371812
46 RY*(21)O1 s(0.21%)p0.83(0.18%)d99.99(99.61%) 0.000005822 - 2.158038055
47 RY*(22)O1 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000096 - 6.981382821
48 RY*(1)H2 s(88.38%)p0.13(11.62%) 0.003526331 - 1.755508429
49 RY*(2)H2 s(0.00%)p1.00(100.00%) 0.001113235 - 1.825597800
50 RY*(3)H2 s(4.96%)p19.16(95.04%) 0.000954932 - 1.834219859
51 RY*(4)H2 s(75.27%)p0.33(24.73%) 0.000063163 - 2.259087196
52 RY*(5)H2 s(31.55%)p2.17(68.45%) 0.000007860 - 1.898411696
53 RY*(1)H3 s(0.00%)p1.00(100.00%) 0.001607115 - 1.784942362
54 RY*(2)H3 s(5.72%)p16.50(94.28%) 0.001138967 - 1.846453780
55 RY*(3)H3 s(94.27%)p0.06(5.73%) 0.000534693 - 1.318492994
56 RY*(4)H3 s(88.34%)p0.13(11.66%) 0.000156567 - 1.667812293
57 RY*(5)H3 s(11.79%)p7.48(88.21%) 0.000006613 - 2.630482070
58 RY*(1)Br4 s(13.17%)p1.66(21.81%)d4.94(65.02%) 0.000572798 - 0.672295312
59 RY*(2)Br4 s(0.00%)p1.00(48.20%)d1.07(51.80%) 0.000245888 - 0.459549625
60 RY*(3)Br4 s(26.29%)p2.57(67.55%)d0.23(6.16%) 0.000090855 - 0.796610849
61 RY*(4)Br4 s(2.58%)p16.77(43.36%)d20.91(54.06%) 0.000062898 - 0.626724298
62 RY*(5)Br4 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 961.289128890
63 RY*(6)Br4 s(96.66%)p0.02(2.22%)d0.01(1.12%) 0.000000265 - 0.662511903
64 RY*(7)Br4 s(0.70%)p99.99(98.14%)d1.64(1.15%) 0.000000066 - 0.668808468
65 RY*(8)Br4 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000002 - 3.512974388
66 RY*(9)Br4 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000001 - 13.751994255
67 RY*(10)Br4 s(0.00%)p1.00(100.00%) 0.000000000 - 282.692207623
68 RY*(11)Br4 s(22.48%)p1.33(29.96%)d2.12(47.56%) 0.000000078 - 0.446181625
69 RY*(12)Br4 s(25.16%)p2.96(74.47%)d0.01(0.37%) 0.000000560 - 0.604173654
70 RY*(13)Br4 s(2.62%)p37.16(97.35%)d0.01(0.04%) 0.000000563 - 3.534553819
71 RY*(14)Br4 s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.000000010 - 13.736216246
72 RY*(15)Br4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 282.697444240
73 RY*(16)Br4 s(0.00%)p1.00(51.46%)d0.94(48.54%) 0.000000174 - 0.367675946
74 RY*(17)Br4 s(0.00%)p1.00(99.68%)d0.00(0.32%) 0.000000001 - 0.671646741
75 RY*(18)Br4 s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.000000001 - 3.513856898
76 RY*(19)Br4 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000001 - 13.755204544
77 RY*(20)Br4 s(0.00%)p1.00(100.00%) 0.000000000 - 282.692081224
78 RY*(21)Br4 s(2.39%)p20.15(48.19%)d20.67(49.42%) 0.000000218 - 0.392735995
79 RY*(22)Br4 s(0.10%)p14.70(1.51%)d99.99(98.39%) 0.000000106 - 2.526712752
80 RY*(23)Br4 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000004 - 5.895083741
81 RY*(24)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000299 - 0.553931921
82 RY*(25)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.588861920
83 RY*(26)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 5.899816893
84 RY*(27)Br4 s(99.93%)p0.00(0.05%)d0.00(0.02%) 0.000000047 - 17.249085264
85 RY*(28)Br4 s(0.00%)p1.00(0.75%)d99.99(99.25%) 0.000000006 - 2.545474707
86 RY*(29)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000005 - 5.894115849
87 RY*(30)Br4 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000002 - 96.899427223
88 RY*(31)Br4 s(0.96%)p4.99(4.79%)d98.14(94.25%) 0.000000133 - 2.491685127
89 RY*(32)Br4 s(0.02%)p4.37(0.11%)d99.99(99.87%) 0.000000004 - 5.916560198
90 RY*(33)Br4 s(6.62%)p1.16(7.66%)d12.96(85.72%) 0.000000289 - 0.542220748
91 RY*(34)Br4 s(0.31%)p9.48(2.92%)d99.99(96.78%) 0.000000091 - 2.504437928
92 RY*(35)Br4 s(0.01%)p1.00(0.03%)d99.99(99.96%) 0.000000002 - 5.904083743

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)O1-H2 1, 2 1.998968446 - -0.575786807
2 BD(1)O1-H3 3, 4 1.999156193 - -0.569839060
3 CR(1)O1 5 1.999832241 - -18.742409691
4 CR(1)Br4 6 2.000000000 - -480.518199847
5 CR(2)Br4 7 1.999999999 - -62.789551522
6 CR(3)Br4 8 1.999998326 - -9.835283644
7 CR(4)Br4 9 1.999999985 - -49.621229223
8 CR(5)Br4 10 1.999999952 - -12.631214809
9 CR(6)Br4 11 1.999999942 - -49.621583861
10 CR(7)Br4 12 1.999999696 - -12.631916855
11 CR(8)Br4 13 1.999999997 - -49.621158365
12 CR(9)Br4 14 1.999999992 - -12.631090776
13 CR(10)Br4 15 1.999991748 - -2.350576394
14 CR(11)Br4 16 1.999999695 - -2.349789678
15 CR(12)Br4 17 1.999996923 - -2.350456552
16 CR(13)Br4 18 1.999980640 - -2.350603530
17 CR(14)Br4 19 1.999992620 - -2.349983003
18 LP(1)O1 20 1.997809109 - -0.491186145
19 LP(2)O1 21 1.997061971 - -0.148367459
20 LP(1)Br4 22 1.999962369 - -0.052445983
21 LP(2)Br4 23 1.999939014 - -0.422865309
22 LP(3)Br4 24 1.999798467 - -0.103594418
23 LP(4)Br4 25 1.958898676 - -0.082022029
24 RY*(1)O1 26 0.000793895 - 1.111033960
25 RY*(2)O1 27 0.000074662 - 0.714953666
26 RY*(3)O1 28 0.000000021 - 49.865974424
27 RY*(4)O1 29 0.000001269 - 0.972251356
28 RY*(5)O1 30 0.000002310 - 1.908876088
29 RY*(6)O1 31 0.000000370 - 4.567851873
30 RY*(7)O1 32 0.000004060 - 0.793704482
31 RY*(8)O1 33 0.000003104 - 1.869684220
32 RY*(9)O1 34 0.000000433 - 4.424521580
33 RY*(10)O1 35 0.000006003 - 0.603188691
34 RY*(11)O1 36 0.000001511 - 1.739966357
35 RY*(12)O1 37 0.000000416 - 4.241867570
36 RY*(13)O1 38 0.000001123 - 2.000670273
37 RY*(14)O1 39 0.000000020 - 6.991786504
38 RY*(15)O1 40 0.000000088 - 1.884061782
39 RY*(16)O1 41 0.000000001 - 6.859574930
40 RY*(17)O1 42 0.000004048 - 1.872706822
41 RY*(18)O1 43 0.000000260 - 6.856351275
42 RY*(19)O1 44 0.000000809 - 2.629204393
43 RY*(20)O1 45 0.000000021 - 7.201371812
44 RY*(21)O1 46 0.000005822 - 2.158038055
45 RY*(22)O1 47 0.000000096 - 6.981382821
46 RY*(1)H2 48 0.003526331 - 1.755508429
47 RY*(2)H2 49 0.001113235 - 1.825597800
48 RY*(3)H2 50 0.000954932 - 1.834219859
49 RY*(4)H2 51 0.000063163 - 2.259087196
50 RY*(5)H2 52 0.000007860 - 1.898411696
51 RY*(1)H3 53 0.001607115 - 1.784942362
52 RY*(2)H3 54 0.001138967 - 1.846453780
53 RY*(3)H3 55 0.000534693 - 1.318492994
54 RY*(4)H3 56 0.000156567 - 1.667812293
55 RY*(5)H3 57 0.000006613 - 2.630482070
56 RY*(1)Br4 58 0.000572798 - 0.672295312
57 RY*(2)Br4 59 0.000245888 - 0.459549625
58 RY*(3)Br4 60 0.000090855 - 0.796610849
59 RY*(4)Br4 61 0.000062898 - 0.626724298
60 RY*(5)Br4 62 0.000000000 - 961.289128890
61 RY*(6)Br4 63 0.000000265 - 0.662511903
62 RY*(7)Br4 64 0.000000066 - 0.668808468
63 RY*(8)Br4 65 0.000000002 - 3.512974388
64 RY*(9)Br4 66 0.000000001 - 13.751994255
65 RY*(10)Br4 67 0.000000000 - 282.692207623
66 RY*(11)Br4 68 0.000000078 - 0.446181625
67 RY*(12)Br4 69 0.000000560 - 0.604173654
68 RY*(13)Br4 70 0.000000563 - 3.534553819
69 RY*(14)Br4 71 0.000000010 - 13.736216246
70 RY*(15)Br4 72 0.000000000 - 282.697444240
71 RY*(16)Br4 73 0.000000174 - 0.367675946
72 RY*(17)Br4 74 0.000000001 - 0.671646741
73 RY*(18)Br4 75 0.000000001 - 3.513856898
74 RY*(19)Br4 76 0.000000001 - 13.755204544
75 RY*(20)Br4 77 0.000000000 - 282.692081224
76 RY*(21)Br4 78 0.000000218 - 0.392735995
77 RY*(22)Br4 79 0.000000106 - 2.526712752
78 RY*(23)Br4 80 0.000000004 - 5.895083741
79 RY*(24)Br4 81 0.000000299 - 0.553931921
80 RY*(25)Br4 82 0.000000000 - 2.588861920
81 RY*(26)Br4 83 0.000000000 - 5.899816893
82 RY*(27)Br4 84 0.000000047 - 17.249085264
83 RY*(28)Br4 85 0.000000006 - 2.545474707
84 RY*(29)Br4 86 0.000000005 - 5.894115849
85 RY*(30)Br4 87 0.000000002 - 96.899427223
86 RY*(31)Br4 88 0.000000133 - 2.491685127
87 RY*(32)Br4 89 0.000000004 - 5.916560198
88 RY*(33)Br4 90 0.000000289 - 0.542220748
89 RY*(34)Br4 91 0.000000091 - 2.504437928
90 RY*(35)Br4 92 0.000000002 - 5.904083743
91 BD*(1)O1-H2 0.037332704 - 0.591420570
92 BD*(1)O1-H3 0.000296101 - 0.603916775

Quote

THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.