WebMO Job Summary

385716: C2H3N acetoisonitrile, 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 C2H3N
Symmetry C3
Basis 6-311+G(2d,p)
RB3LYP Energy -132.760931512 Hartree
Dipole Moment 3.9319 Debye
Server class (387299)
CPU time 88.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 158.7499835 5.29532946089
b 10.0891853 0.33653899659
c 10.0891853 0.33653899659

Partial Charges

Atom Symbol Charge
1 C -0.223013  
2 N 0.124477  
3 C -0.345553  
4 H 0.148030  
5 H 0.148030  
6 H 0.148030  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.3536
2 - 2 - -10.24937
3 - 2 - -10.20616
4 - 2 - -0.96506
5 - 2 - -0.78345
6 - 2 - -0.56579
7 - 2 - -0.48631
8 - 2 - -0.48631
9 - 2 - -0.34939
10 - 2 - -0.34939
11 - 2 - -0.31185
12 - 0 - -0.00826
13 - 0 - 0.00697
14 - 0 - 0.00697
15 - 0 - 0.03533
16 - 0 - 0.04803
17 - 0 - 0.04803
18 - 0 - 0.07037
19 - 0 - 0.09753
20 - 0 - 0.09753
21 - 0 - 0.11676
22 - 0 - 0.14564
23 - 0 - 0.14564
24 - 0 - 0.17365
25 - 0 - 0.19651
26 - 0 - 0.20125
27 - 0 - 0.20125
28 - 0 - 0.2433
29 - 0 - 0.31376
30 - 0 - 0.39185
31 - 0 - 0.39702
32 - 0 - 0.39702
33 - 0 - 0.46426
34 - 0 - 0.51672
35 - 0 - 0.51672
36 - 0 - 0.58849
37 - 0 - 0.58849
38 - 0 - 0.64792
39 - 0 - 0.64792
40 - 0 - 0.64817
41 - 0 - 0.68078
42 - 0 - 0.68078
43 - 0 - 0.7805
44 - 0 - 0.83252
45 - 0 - 0.86586
46 - 0 - 0.86586
47 - 0 - 0.93497
48 - 0 - 0.93497
49 - 0 - 0.96819
50 - 0 - 1.09959
51 - 0 - 1.12763
52 - 0 - 1.12763
53 - 0 - 1.22067
54 - 0 - 1.26109
55 - 0 - 1.27309
56 - 0 - 1.27309
57 - 0 - 1.40633
58 - 0 - 1.44655
59 - 0 - 1.5374
60 - 0 - 1.5374
61 - 0 - 1.77989
62 - 0 - 1.77989
63 - 0 - 1.85139
64 - 0 - 2.13239
65 - 0 - 2.13239
66 - 0 - 2.24259
67 - 0 - 2.33534
68 - 0 - 2.33534
69 - 0 - 2.44065
70 - 0 - 2.59288
71 - 0 - 2.59288
72 - 0 - 2.79647
73 - 0 - 2.79647
74 - 0 - 2.83407
75 - 0 - 3.08465
76 - 0 - 3.08465
77 - 0 - 3.26203
78 - 0 - 3.26203
79 - 0 - 3.30954
80 - 0 - 3.35061
81 - 0 - 3.35061
82 - 0 - 3.48634
83 - 0 - 3.55099
84 - 0 - 3.55099
85 - 0 - 3.78482
86 - 0 - 3.99206
87 - 0 - 3.99206
88 - 0 - 4.11661
89 - 0 - 4.19671
90 - 0 - 4.19671
91 - 0 - 4.81985
92 - 0 - 4.81985
93 - 0 - 5.00728
94 - 0 - 5.20392
95 - 0 - 5.20392
96 - 0 - 5.6986
97 - 0 - 23.90348
98 - 0 - 24.29237
99 - 0 - 35.56287
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.38393  
2 N -0.52267  
3 C 0.25771  
4 H 0.21630  
5 H 0.21630  
6 H 0.21630  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999277938 - -10.114423237
2 C1 Val(2S) 1.076209877 - -0.283518371
3 C1 Ryd(4S) 0.001855992 - 0.720558429
4 C1 Ryd(3S) 0.000011542 - 0.503990990
5 C1 Ryd(5S) 0.000007459 - 23.269153610
6 C1 Val(2p) 1.216701695 - -0.146393895
7 C1 Ryd(4p) 0.001808777 - 0.494840182
8 C1 Ryd(5p) 0.000011933 - 2.988450726
9 C1 Ryd(3p) 0.000000251 - 0.169238586
10 C1 Val(2p) 1.216701688 - -0.146393882
11 C1 Ryd(4p) 0.001808776 - 0.494840177
12 C1 Ryd(5p) 0.000011933 - 2.988450661
13 C1 Ryd(3p) 0.000000251 - 0.169238852
14 C1 Val(2p) 0.863062028 - -0.111474877
15 C1 Ryd(4p) 0.002064793 - 0.399565738
16 C1 Ryd(5p) 0.000186945 - 2.968900779
17 C1 Ryd(3p) 0.000033543 - 0.184922636
18 C1 Ryd(4d) 0.000538317 - 2.741255585
19 C1 Ryd(3d) 0.000028799 - 2.087980134
20 C1 Ryd(4d) 0.000749813 - 2.648761451
21 C1 Ryd(3d) 0.000031646 - 1.965750501
22 C1 Ryd(4d) 0.000749813 - 2.648761466
23 C1 Ryd(3d) 0.000031646 - 1.965750502
24 C1 Ryd(4d) 0.000538317 - 2.741255532
25 C1 Ryd(3d) 0.000028799 - 2.087979952
26 C1 Ryd(4d) 0.001459493 - 2.800350292
27 C1 Ryd(3d) 0.000018724 - 2.444624020
28 N2 Cor(1S) 1.999188189 - -14.184017363
29 N2 Val(2S) 1.244138355 - -0.511234686
30 N2 Ryd(4S) 0.002999869 - 0.980861803
31 N2 Ryd(3S) 0.000090555 - 0.882963655
32 N2 Ryd(5S) 0.000004115 - 35.157218388
33 N2 Val(2p) 1.451602783 - -0.247872694
34 N2 Ryd(3p) 0.001488746 - 0.537034966
35 N2 Ryd(4p) 0.000098189 - 0.888574045
36 N2 Ryd(5p) 0.000006734 - 3.477203495
37 N2 Val(2p) 1.451602817 - -0.247872696
38 N2 Ryd(3p) 0.001488743 - 0.537034888
39 N2 Ryd(4p) 0.000098187 - 0.888572455
40 N2 Ryd(5p) 0.000006734 - 3.477203488
41 N2 Val(2p) 1.357569552 - -0.295896565
42 N2 Ryd(4p) 0.008757639 - 1.324107825
43 N2 Ryd(3p) 0.000364605 - 0.891665348
44 N2 Ryd(5p) 0.000065079 - 4.429492360
45 N2 Ryd(3d) 0.000021398 - 2.421603906
46 N2 Ryd(4d) 0.000022871 - 3.469808171
47 N2 Ryd(3d) 0.001051060 - 2.398160568
48 N2 Ryd(4d) 0.000018613 - 4.435223934
49 N2 Ryd(3d) 0.001051060 - 2.398160574
50 N2 Ryd(4d) 0.000018613 - 4.435223929
51 N2 Ryd(3d) 0.000021398 - 2.421603905
52 N2 Ryd(4d) 0.000022871 - 3.469808212
53 N2 Ryd(3d) 0.000733204 - 3.559559360
54 N2 Ryd(4d) 0.000140148 - 5.310249500
55 C3 Cor(1S) 1.999507184 - -10.013670697
56 C3 Val(2S) 1.561651497 - -0.334613302
57 C3 Ryd(4S) 0.012320892 - 0.824368975
58 C3 Ryd(3S) 0.000091429 - 0.748646685
59 C3 Ryd(5S) 0.000001149 - 22.632512108
60 C3 Val(2p) 0.550134919 - -0.044032332
61 C3 Ryd(3p) 0.000311625 - 0.711386206
62 C3 Ryd(5p) 0.000024868 - 1.886247548
63 C3 Ryd(4p) 0.000002709 - 0.874422070
64 C3 Val(2p) 0.550134884 - -0.044032326
65 C3 Ryd(3p) 0.000311626 - 0.711386133
66 C3 Ryd(5p) 0.000024868 - 1.886247326
67 C3 Ryd(4p) 0.000002709 - 0.874422049
68 C3 Val(2p) 1.055262969 - 0.086675252
69 C3 Ryd(3p) 0.005463630 - 0.745749048
70 C3 Ryd(5p) 0.000158110 - 1.802635182
71 C3 Ryd(4p) 0.000043239 - 1.111911728
72 C3 Ryd(4d) 0.000000128 - 2.163533661
73 C3 Ryd(3d) 0.000001098 - 1.856069493
74 C3 Ryd(3d) 0.002532671 - 2.272762590
75 C3 Ryd(4d) 0.000019130 - 2.366939236
76 C3 Ryd(3d) 0.002532672 - 2.272762574
77 C3 Ryd(4d) 0.000019130 - 2.366939198
78 C3 Ryd(4d) 0.000000128 - 2.163533655
79 C3 Ryd(3d) 0.000001098 - 1.856069482
80 C3 Ryd(4d) 0.001629397 - 3.029000431
81 C3 Ryd(3d) 0.000111027 - 2.761154884
82 H4 Val(1S) 0.782273244 - -0.009179807
83 H4 Ryd(2S) 0.000672588 - 0.556123025
84 H4 Ryd(3S) 0.000117189 - 2.126901569
85 H4 Ryd(2p) 0.000428605 - 2.599097421
86 H4 Ryd(2p) 0.000086249 - 1.771523620
87 H4 Ryd(2p) 0.000122887 - 1.909965611
88 H5 Val(1S) 0.782273250 - -0.009179788
89 H5 Ryd(2S) 0.000672589 - 0.556123251
90 H5 Ryd(3S) 0.000117189 - 2.126901482
91 H5 Ryd(2p) 0.000171838 - 1.978417083
92 H5 Ryd(2p) 0.000343016 - 2.392204043
93 H5 Ryd(2p) 0.000122887 - 1.909965603
94 H6 Val(1S) 0.782273250 - -0.009179788
95 H6 Ryd(2S) 0.000672589 - 0.556123251
96 H6 Ryd(3S) 0.000117189 - 2.126901482
97 H6 Ryd(2p) 0.000171838 - 1.978417083
98 H6 Ryd(2p) 0.000343016 - 2.392204043
99 H6 Ryd(2p) 0.000122887 - 1.909965603

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(N2) 1s(24.78%)p3.03(75.09%)d0.01(0.13%) 0.755618687 - -0.091933627
2 BD(1)N2(C1) 2s(45.13%)p1.22(54.85%)d0.00(0.02%) 1.265686488 - -0.411625890
3 BD(1)C1(H4) 1s(25.13%)p2.98(74.82%)d0.00(0.05%) 1.207748882 - -0.191602584
4 BD(1)H4(C1) 4s(99.95%)p0.00(0.05%) 0.782659336 - -0.007170514
5 BD(1)C1(H5) 1s(25.13%)p2.98(74.82%)d0.00(0.05%) 1.207748879 - -0.191602560
6 BD(1)H5(C1) 5s(99.95%)p0.00(0.05%) 0.782659342 - -0.007170492
7 BD(1)C1(H6) 1s(25.13%)p2.98(74.82%)d0.00(0.05%) 1.207748879 - -0.191602560
8 BD(1)H6(C1) 6s(99.95%)p0.00(0.05%) 0.782659342 - -0.007170492
9 BD(1)N2(C3) 2s(54.83%)p0.82(45.13%)d0.00(0.04%) 1.339910451 - -0.394365841
10 BD(1)C3(N2) 3s(31.82%)p2.14(67.98%)d0.01(0.19%) 0.665091787 - 0.241843733
11 BD(2)N2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.452344022 - -0.247029906
12 BD(2)C3(N2) 3s(0.00%)p1.00(99.54%)d0.00(0.46%) 0.552814226 - -0.033649055
13 BD(3)N2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.452343992 - -0.247029905
14 BD(3)C3(N2) 3s(0.00%)p1.00(99.54%)d0.00(0.46%) 0.552814259 - -0.033649075
15 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999274156 - -10.114712592
16 CR(1)N2 s(100.00%) 1.999190326 - -14.184434066
17 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999500944 - -10.015366042
18 LP(1)C3 s(69.13%)p0.45(30.85%)d0.00(0.02%) 1.968898362 - -0.419878475
19 RY*(1)C1 s(0.00%)p1.00(70.61%)d0.42(29.39%) 0.002275273 - 0.898872630
20 RY*(2)C1 s(0.00%)p1.00(70.61%)d0.42(29.39%) 0.002275274 - 0.898872991
21 RY*(3)C1 s(31.88%)p2.11(67.37%)d0.02(0.75%) 0.000970091 - 1.132728873
22 RY*(4)C1 s(27.42%)p1.88(51.61%)d0.76(20.97%) 0.000241112 - 1.961586089
23 RY*(5)C1 s(5.19%)p15.82(82.15%)d2.44(12.66%) 0.000028706 - 0.576496411
24 RY*(6)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.168234822
25 RY*(7)C1 s(98.91%)p0.00(0.40%)d0.01(0.69%) 0.000000010 - 22.505239750
26 RY*(8)C1 s(0.00%)p1.00(100.00%) -0.000000000 - 2.998265270
27 RY*(9)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.168290435
28 RY*(10)C1 s(95.69%)p0.04(4.11%)d0.00(0.20%) 0.000000252 - 0.606611725
29 RY*(11)C1 s(21.36%)p3.32(71.02%)d0.36(7.61%) 0.000000504 - 2.020223465
30 RY*(12)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.998265316
31 RY*(13)C1 s(0.00%)p1.00(0.18%)d99.99(99.82%) -0.000000000 - 2.731164663
32 RY*(14)C1 s(0.00%)p1.00(0.60%)d99.99(99.40%) -0.000000000 - 2.078350697
33 RY*(15)C1 s(0.00%)p1.00(27.98%)d2.57(72.02%) 0.000000000 - 2.118471731
34 RY*(16)C1 s(0.00%)p1.00(0.98%)d99.99(99.02%) 0.000000000 - 2.098019408
35 RY*(17)C1 s(0.00%)p1.00(27.69%)d2.61(72.31%) -0.000000000 - 2.124077682
36 RY*(18)C1 s(0.00%)p1.00(0.97%)d99.99(99.03%) -0.000000000 - 2.096698583
37 RY*(19)C1 s(0.00%)p1.00(0.18%)d99.99(99.82%) -0.000000000 - 2.737004603
38 RY*(20)C1 s(0.00%)p1.00(0.31%)d99.99(99.69%) 0.000000000 - 2.076851367
39 RY*(21)C1 s(16.13%)p1.34(21.62%)d3.86(62.25%) 0.000000046 - 1.891752713
40 RY*(22)C1 s(3.24%)p0.64(2.06%)d29.23(94.70%) 0.000000037 - 2.577791232
41 RY*(1)N2 s(14.29%)p5.99(85.62%)d0.01(0.09%) 0.008484401 - 1.273952144
42 RY*(2)N2 s(0.00%)p1.00(77.15%)d0.30(22.85%) 0.001966401 - 0.980929526
43 RY*(3)N2 s(0.00%)p1.00(77.15%)d0.30(22.85%) 0.001966403 - 0.980928546
44 RY*(4)N2 s(76.05%)p0.29(22.30%)d0.02(1.65%) 0.000738859 - 1.412108043
45 RY*(5)N2 s(4.35%)p11.05(48.09%)d10.93(47.56%) 0.000030239 - 2.078947845
46 RY*(6)N2 s(0.00%)p1.00(99.92%)d0.00(0.08%) -0.000000000 - 3.497686230
47 RY*(7)N2 s(99.78%)p0.00(0.18%)d0.00(0.04%) 0.000000232 - 34.965229399
48 RY*(8)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.814510721
49 RY*(9)N2 s(0.00%)p1.00(99.92%)d0.00(0.08%) -0.000000000 - 3.497686042
50 RY*(10)N2 s(95.82%)p0.02(1.56%)d0.03(2.61%) 0.000001122 - 0.707391026
51 RY*(11)N2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.814512923
52 RY*(12)N2 s(1.79%)p54.80(98.13%)d0.05(0.08%) 0.000003440 - 4.635611698
53 RY*(13)N2 s(0.00%)p1.00(1.34%)d73.78(98.66%) -0.000000000 - 2.397096154
54 RY*(14)N2 s(0.00%)p1.00(1.40%)d70.19(98.60%) -0.000000000 - 3.476856239
55 RY*(15)N2 s(0.00%)p1.00(21.27%)d3.70(78.73%) 0.000000000 - 2.020034161
56 RY*(16)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.428755660
57 RY*(17)N2 s(0.00%)p1.00(20.24%)d3.94(79.76%) -0.000000000 - 2.030928800
58 RY*(18)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.428757139
59 RY*(19)N2 s(0.00%)p1.00(0.83%)d99.99(99.17%) 0.000000000 - 2.405801143
60 RY*(20)N2 s(0.00%)p1.00(0.88%)d99.99(99.12%) 0.000000000 - 3.479047676
61 RY*(21)N2 s(7.84%)p5.31(41.68%)d6.44(50.48%) 0.000003008 - 2.159834698
62 RY*(22)N2 s(0.11%)p21.93(2.47%)d99.99(97.42%) 0.000002744 - 5.302320570
63 RY*(1)C3 s(68.88%)p0.44(30.27%)d0.01(0.85%) 0.002468339 - 1.320699735
64 RY*(2)C3 s(22.04%)p3.02(66.55%)d0.52(11.41%) 0.000230485 - 0.904283435
65 RY*(3)C3 s(0.00%)p1.00(95.14%)d0.05(4.86%) 0.000212888 - 0.703379738
66 RY*(4)C3 s(0.00%)p1.00(95.14%)d0.05(4.86%) 0.000212888 - 0.703380066
67 RY*(5)C3 s(25.09%)p2.91(73.00%)d0.08(1.91%) 0.000043355 - 0.496073369
68 RY*(6)C3 s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.000000000 - 0.818215964
69 RY*(7)C3 s(98.68%)p0.01(1.32%)d0.00(0.01%) 0.000000009 - 22.812988395
70 RY*(8)C3 s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.000000000 - 2.031062848
71 RY*(9)C3 s(0.00%)p1.00(99.94%)d0.00(0.06%) -0.000000000 - 0.818215683
72 RY*(10)C3 s(60.86%)p0.64(39.14%)d0.00(0.00%) 0.000000215 - 0.824127309
73 RY*(11)C3 s(0.00%)p1.00(99.81%)d0.00(0.19%) -0.000000000 - 2.031062584
74 RY*(12)C3 s(18.18%)p4.50(81.82%)d0.00(0.00%) 0.000001331 - 1.884302342
75 RY*(13)C3 s(0.00%)p1.00(0.03%)d99.99(99.97%) -0.000000000 - 2.163112656
76 RY*(14)C3 s(0.00%)p1.00(0.32%)d99.99(99.68%) -0.000000000 - 1.854813097
77 RY*(15)C3 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000000000 - 2.274750842
78 RY*(16)C3 s(0.00%)p1.00(4.70%)d20.27(95.30%) -0.000000000 - 2.275675202
79 RY*(17)C3 s(0.00%)p1.00(0.51%)d99.99(99.49%) -0.000000000 - 2.274718085
80 RY*(18)C3 s(0.00%)p1.00(4.70%)d20.27(95.30%) 0.000000000 - 2.275675056
81 RY*(19)C3 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000000 - 2.163109257
82 RY*(20)C3 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000000000 - 1.854783615
83 RY*(21)C3 s(4.05%)p2.06(8.33%)d21.62(87.61%) 0.000004068 - 2.612553776
84 RY*(22)C3 s(1.28%)p0.58(0.74%)d76.78(97.98%) 0.000001627 - 2.732742717
85 RY*(1)H4 s(93.35%)p0.07(6.65%) 0.000718086 - 0.655305838
86 RY*(2)H4 s(73.42%)p0.36(26.58%) 0.000140939 - 1.868249870
87 RY*(3)H4 s(20.43%)p3.90(79.57%) 0.000086627 - 2.171775257
88 RY*(4)H4 s(0.00%)p1.00(100.00%) 0.000086249 - 1.771523620
89 RY*(5)H4 s(12.85%)p6.78(87.15%) 0.000009526 - 2.494747367
90 RY*(1)H5 s(93.35%)p0.07(6.65%) 0.000718087 - 0.655305936
91 RY*(2)H5 s(73.42%)p0.36(26.58%) 0.000140939 - 1.868249821
92 RY*(3)H5 s(4.03%)p23.81(95.97%) 0.000086323 - 1.850487155
93 RY*(4)H5 s(16.40%)p5.10(83.60%) 0.000086552 - 2.092811678
94 RY*(5)H5 s(12.85%)p6.78(87.15%) 0.000009526 - 2.494747578
95 RY*(1)H6 s(93.35%)p0.07(6.65%) 0.000718087 - 0.655305936
96 RY*(2)H6 s(73.42%)p0.36(26.58%) 0.000140939 - 1.868249821
97 RY*(3)H6 s(4.03%)p23.81(95.97%) 0.000086323 - 1.850487155
98 RY*(4)H6 s(16.40%)p5.10(83.60%) 0.000086552 - 2.092811678
99 RY*(5)H6 s(12.85%)p6.78(87.15%) 0.000009526 - 2.494747578

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-N2 100, 101 1.995803931 - -0.850563276
2 BD(1)C1-H4 102, 103 1.979615587 - -0.553256414
3 BD(1)C1-H5 104, 105 1.979615590 - -0.553256402
4 BD(1)C1-H6 106, 107 1.979615590 - -0.553256402
5 BD(1)N2-C3 108, 109 1.996922609 - -1.037702917
6 BD(2)N2-C3 110, 111 1.981049049 - -0.372615364
7 BD(3)N2-C3 112, 113 1.981049051 - -0.372615368
8 CR(1)C1 114 1.999274156 - -10.114712592
9 CR(1)N2 115 1.999190326 - -14.184434066
10 CR(1)C3 116 1.999500944 - -10.015366042
11 LP(1)C3 117 1.968898362 - -0.419878475
12 RY*(1)C1 118 0.002275273 - 0.898872630
13 RY*(2)C1 119 0.002275274 - 0.898872991
14 RY*(3)C1 120 0.000970091 - 1.132728873
15 RY*(4)C1 121 0.000241112 - 1.961586089
16 RY*(5)C1 122 0.000028706 - 0.576496411
17 RY*(6)C1 123 0.000000000 - 0.168234822
18 RY*(7)C1 124 0.000000010 - 22.505239750
19 RY*(8)C1 125 -0.000000000 - 2.998265270
20 RY*(9)C1 126 -0.000000000 - 0.168290435
21 RY*(10)C1 127 0.000000252 - 0.606611725
22 RY*(11)C1 128 0.000000504 - 2.020223465
23 RY*(12)C1 129 0.000000000 - 2.998265316
24 RY*(13)C1 130 -0.000000000 - 2.731164663
25 RY*(14)C1 131 -0.000000000 - 2.078350697
26 RY*(15)C1 132 0.000000000 - 2.118471731
27 RY*(16)C1 133 0.000000000 - 2.098019408
28 RY*(17)C1 134 -0.000000000 - 2.124077682
29 RY*(18)C1 135 -0.000000000 - 2.096698583
30 RY*(19)C1 136 -0.000000000 - 2.737004603
31 RY*(20)C1 137 -0.000000000 - 2.076851367
32 RY*(21)C1 138 0.000000046 - 1.891752713
33 RY*(22)C1 139 0.000000037 - 2.577791232
34 RY*(1)N2 140 0.008484401 - 1.273952144
35 RY*(2)N2 141 0.001966401 - 0.980929526
36 RY*(3)N2 142 0.001966403 - 0.980928546
37 RY*(4)N2 143 0.000738859 - 1.412108043
38 RY*(5)N2 144 0.000030239 - 2.078947845
39 RY*(6)N2 145 -0.000000000 - 3.497686230
40 RY*(7)N2 146 0.000000232 - 34.965229399
41 RY*(8)N2 147 -0.000000000 - 0.814510721
42 RY*(9)N2 148 -0.000000000 - 3.497686042
43 RY*(10)N2 149 0.000001122 - 0.707391026
44 RY*(11)N2 150 0.000000000 - 0.814512923
45 RY*(12)N2 151 0.000003440 - 4.635611698
46 RY*(13)N2 152 -0.000000000 - 2.397096154
47 RY*(14)N2 153 -0.000000000 - 3.476856239
48 RY*(15)N2 154 0.000000000 - 2.020034161
49 RY*(16)N2 155 0.000000000 - 4.428755660
50 RY*(17)N2 156 -0.000000000 - 2.030928800
51 RY*(18)N2 157 0.000000000 - 4.428757139
52 RY*(19)N2 158 0.000000000 - 2.405801143
53 RY*(20)N2 159 0.000000000 - 3.479047676
54 RY*(21)N2 160 0.000003008 - 2.159834698
55 RY*(22)N2 161 0.000002744 - 5.302320570
56 RY*(1)C3 162 0.002468339 - 1.320699735
57 RY*(2)C3 163 0.000230485 - 0.904283435
58 RY*(3)C3 164 0.000212888 - 0.703379738
59 RY*(4)C3 165 0.000212888 - 0.703380066
60 RY*(5)C3 166 0.000043355 - 0.496073369
61 RY*(6)C3 167 0.000000000 - 0.818215964
62 RY*(7)C3 168 0.000000009 - 22.812988395
63 RY*(8)C3 169 0.000000000 - 2.031062848
64 RY*(9)C3 170 -0.000000000 - 0.818215683
65 RY*(10)C3 171 0.000000215 - 0.824127309
66 RY*(11)C3 172 -0.000000000 - 2.031062584
67 RY*(12)C3 173 0.000001331 - 1.884302342
68 RY*(13)C3 174 -0.000000000 - 2.163112656
69 RY*(14)C3 175 -0.000000000 - 1.854813097
70 RY*(15)C3 176 0.000000000 - 2.274750842
71 RY*(16)C3 177 -0.000000000 - 2.275675202
72 RY*(17)C3 178 -0.000000000 - 2.274718085
73 RY*(18)C3 179 0.000000000 - 2.275675056
74 RY*(19)C3 180 0.000000000 - 2.163109257
75 RY*(20)C3 181 0.000000000 - 1.854783615
76 RY*(21)C3 182 0.000004068 - 2.612553776
77 RY*(22)C3 183 0.000001627 - 2.732742717
78 RY*(1)H4 184 0.000718086 - 0.655305838
79 RY*(2)H4 185 0.000140939 - 1.868249870
80 RY*(3)H4 186 0.000086627 - 2.171775257
81 RY*(4)H4 187 0.000086249 - 1.771523620
82 RY*(5)H4 188 0.000009526 - 2.494747367
83 RY*(1)H5 189 0.000718087 - 0.655305936
84 RY*(2)H5 190 0.000140939 - 1.868249821
85 RY*(3)H5 191 0.000086323 - 1.850487155
86 RY*(4)H5 192 0.000086552 - 2.092811678
87 RY*(5)H5 193 0.000009526 - 2.494747578
88 RY*(1)H6 194 0.000718087 - 0.655305936
89 RY*(2)H6 195 0.000140939 - 1.868249821
90 RY*(3)H6 196 0.000086323 - 1.850487155
91 RY*(4)H6 197 0.000086552 - 2.092811678
92 RY*(5)H6 198 0.000009526 - 2.494747578
93 BD*(1)C1-N2 0.025501242 - 0.347003759
94 BD*(1)C1-H4 0.010792631 - 0.354483317
95 BD*(1)C1-H5 0.010792632 - 0.354483350
96 BD*(1)C1-H6 0.010792632 - 0.354483350
97 BD*(1)N2-C3 0.008079628 - 0.885180808
98 BD*(2)N2-C3 0.024109199 - 0.091936403
99 BD*(3)N2-C3 0.024109199 - 0.091936388

Quote

WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL.