WebMO Job Summary

395544: CHON singlet acyl nitrene, 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 -168.596201034 Hartree
Dipole Moment 3.1196 Debye
Server class (397117)
CPU time 74.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 50.3866716 1.68071845223
b 21.0526196 0.70223980084
c 14.8485716 0.49529503507

Partial Charges

Atom Symbol Charge
1 C 0.218874  
2 N -0.101586  
3 O -0.261290  
4 H 0.144001  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19643
2 - 2 - -14.40306
3 - 2 - -10.31228
4 - 2 - -1.13101
5 - 2 - -0.87046
6 - 2 - -0.64124
7 - 2 - -0.50673
8 - 2 - -0.46754
9 - 2 - -0.41893
10 - 2 - -0.37234
11 - 2 - -0.28741
12 - 0 - -0.13162
13 - 0 - -0.04363
14 - 0 - 0.00353
15 - 0 - 0.03583
16 - 0 - 0.03934
17 - 0 - 0.05382
18 - 0 - 0.12215
19 - 0 - 0.14062
20 - 0 - 0.15926
21 - 0 - 0.16036
22 - 0 - 0.18862
23 - 0 - 0.19912
24 - 0 - 0.20964
25 - 0 - 0.24168
26 - 0 - 0.26221
27 - 0 - 0.32801
28 - 0 - 0.36108
29 - 0 - 0.47605
30 - 0 - 0.48715
31 - 0 - 0.55529
32 - 0 - 0.57833
33 - 0 - 0.7064
34 - 0 - 0.71351
35 - 0 - 0.73564
36 - 0 - 0.75408
37 - 0 - 0.7746
38 - 0 - 0.80235
39 - 0 - 0.9714
40 - 0 - 1.0052
41 - 0 - 1.00638
42 - 0 - 1.04975
43 - 0 - 1.07089
44 - 0 - 1.12784
45 - 0 - 1.14344
46 - 0 - 1.20574
47 - 0 - 1.26591
48 - 0 - 1.35122
49 - 0 - 1.44791
50 - 0 - 1.56809
51 - 0 - 1.60076
52 - 0 - 1.76495
53 - 0 - 1.77681
54 - 0 - 1.82384
55 - 0 - 1.97491
56 - 0 - 2.1188
57 - 0 - 2.18816
58 - 0 - 2.38631
59 - 0 - 2.49478
60 - 0 - 2.653
61 - 0 - 2.73655
62 - 0 - 3.15276
63 - 0 - 3.1744
64 - 0 - 3.21778
65 - 0 - 3.23146
66 - 0 - 3.36859
67 - 0 - 3.54514
68 - 0 - 3.73939
69 - 0 - 3.84319
70 - 0 - 4.05842
71 - 0 - 4.50802
72 - 0 - 4.73312
73 - 0 - 4.79609
74 - 0 - 4.92014
75 - 0 - 4.94461
76 - 0 - 4.94789
77 - 0 - 5.11348
78 - 0 - 5.32422
79 - 0 - 5.76313
80 - 0 - 6.71517
81 - 0 - 6.8006
82 - 0 - 6.90661
83 - 0 - 7.08034
84 - 0 - 7.16414
85 - 0 - 24.03843
86 - 0 - 35.44229
87 - 0 - 49.85067
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.36494  
2 N -0.12493  
3 O -0.42238  
4 H 0.18238  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999493755 - -10.191884837
2 C1 Val(2S) 0.931382342 - -0.248957302
3 C1 Ryd(3S) 0.011290953 - 0.557894873
4 C1 Ryd(4S) 0.000054086 - 10.929428734
5 C1 Ryd(5S) 0.000021981 - 12.340359798
6 C1 Val(2p) 0.834865199 - -0.118596820
7 C1 Ryd(3p) 0.006147220 - 1.041578047
8 C1 Ryd(5p) 0.000342103 - 1.328381483
9 C1 Ryd(4p) 0.000050001 - 1.046981285
10 C1 Val(2p) 1.039447147 - -0.120191788
11 C1 Ryd(5p) 0.004385792 - 1.631035324
12 C1 Ryd(4p) 0.000538573 - 1.390568926
13 C1 Ryd(3p) 0.000099186 - 0.957952843
14 C1 Val(2p) 0.797429636 - -0.175659939
15 C1 Ryd(3p) 0.001269500 - 0.909404725
16 C1 Ryd(5p) 0.000712080 - 1.320191357
17 C1 Ryd(4p) 0.000014180 - 1.010841523
18 C1 Ryd(4d) 0.001238538 - 3.214538374
19 C1 Ryd(3d) 0.000251593 - 2.667665223
20 C1 Ryd(4d) 0.002094673 - 2.423096087
21 C1 Ryd(3d) 0.000312697 - 2.054168254
22 C1 Ryd(4d) 0.000812655 - 2.488179768
23 C1 Ryd(3d) 0.000128512 - 2.228478610
24 C1 Ryd(4d) 0.002005678 - 2.887372994
25 C1 Ryd(3d) 0.000070422 - 2.678173802
26 C1 Ryd(4d) 0.000552502 - 2.650393655
27 C1 Ryd(3d) 0.000053753 - 2.272867679
28 N2 Cor(1S) 1.999666467 - -14.194511437
29 N2 Val(2S) 1.690114995 - -0.706056272
30 N2 Ryd(3S) 0.004806331 - 0.816582637
31 N2 Ryd(4S) 0.000148306 - 1.733830557
32 N2 Ryd(5S) 0.000000889 - 34.615482322
33 N2 Val(2p) 0.882204077 - -0.204262633
34 N2 Ryd(3p) 0.001721693 - 0.680638373
35 N2 Ryd(4p) 0.000166060 - 1.620766184
36 N2 Ryd(5p) 0.000111810 - 3.046657769
37 N2 Val(2p) 1.149541159 - -0.217123666
38 N2 Ryd(3p) 0.001611212 - 0.640873185
39 N2 Ryd(4p) 0.000291690 - 1.640516760
40 N2 Ryd(5p) 0.000063028 - 2.946524175
41 N2 Val(2p) 1.373136186 - -0.238962175
42 N2 Ryd(3p) 0.001087776 - 0.545909367
43 N2 Ryd(4p) 0.000111749 - 1.540912666
44 N2 Ryd(5p) 0.000016940 - 2.652788720
45 N2 Ryd(3d) 0.005746325 - 1.695987112
46 N2 Ryd(4d) 0.000080277 - 4.862712844
47 N2 Ryd(3d) 0.003121567 - 1.164168891
48 N2 Ryd(4d) 0.000008312 - 4.709394393
49 N2 Ryd(3d) 0.003692844 - 1.139857848
50 N2 Ryd(4d) 0.000059341 - 4.664761938
51 N2 Ryd(3d) 0.004789788 - 1.396643731
52 N2 Ryd(4d) 0.000108885 - 4.872818063
53 N2 Ryd(3d) 0.002521487 - 1.385032406
54 N2 Ryd(4d) 0.000004464 - 4.802280698
55 O3 Cor(1S) 1.999853748 - -18.983209213
56 O3 Val(2S) 1.782185950 - -0.971724572
57 O3 Ryd(3S) 0.003360683 - 0.629103220
58 O3 Ryd(4S) 0.000051779 - 1.578104055
59 O3 Ryd(5S) 0.000000573 - 49.644034508
60 O3 Val(2p) 1.245095764 - -0.314347566
61 O3 Ryd(3p) 0.001776381 - 0.667274781
62 O3 Ryd(4p) 0.000171627 - 1.405397337
63 O3 Ryd(5p) 0.000104395 - 4.499635512
64 O3 Val(2p) 1.561174723 - -0.326851779
65 O3 Ryd(3p) 0.001107705 - 0.654353107
66 O3 Ryd(4p) 0.000320198 - 1.289884600
67 O3 Ryd(5p) 0.000071804 - 4.650731217
68 O3 Val(2p) 1.808077613 - -0.329731766
69 O3 Ryd(3p) 0.002500475 - 0.495564156
70 O3 Ryd(4p) 0.000080643 - 1.333809615
71 O3 Ryd(5p) 0.000006737 - 4.339503449
72 O3 Ryd(3d) 0.004104050 - 1.908313538
73 O3 Ryd(4d) 0.000043341 - 6.895517448
74 O3 Ryd(3d) 0.001948636 - 1.524952847
75 O3 Ryd(4d) 0.000012894 - 6.731273441
76 O3 Ryd(3d) 0.003223935 - 1.482998098
77 O3 Ryd(4d) 0.000040737 - 6.727167144
78 O3 Ryd(3d) 0.005086901 - 1.766421623
79 O3 Ryd(4d) 0.000062637 - 6.925640080
80 O3 Ryd(3d) 0.001908723 - 1.708990345
81 O3 Ryd(4d) 0.000006266 - 6.854027659
82 H4 Val(1S) 0.815988214 - -0.072289088
83 H4 Ryd(2S) 0.000566996 - 0.390298605
84 H4 Ryd(3S) 0.000177469 - 2.155766703
85 H4 Ryd(2p) 0.000085643 - 1.948649207
86 H4 Ryd(2p) 0.000704663 - 2.759733778
87 H4 Ryd(2p) 0.000099683 - 1.661243494

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(N2) 1s(34.78%)p1.87(65.11%)d0.00(0.10%) 0.874566909 - -0.086144004
2 BD(1)N2(C1) 2s(33.61%)p1.96(65.79%)d0.02(0.60%) 1.111221094 - -0.279869787
3 BD(2)C1(N2) 1s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.799670416 - -0.178923312
4 BD(2)N2(C1) 2s(0.00%)p1.00(99.53%)d0.00(0.47%) 1.379896079 - -0.242454977
5 BD(1)C1(O3) 1s(27.24%)p2.66(72.60%)d0.01(0.16%) 0.717437264 - -0.091795908
6 BD(1)O3(C1) 3s(27.97%)p2.56(71.62%)d0.01(0.41%) 1.283913074 - -0.470167308
7 BD(1)C1(H4) 1s(38.49%)p1.60(61.48%)d0.00(0.03%) 1.227705094 - -0.277468450
8 BD(1)H4(C1) 4s(99.93%)p0.00(0.07%) 0.816589901 - -0.068294839
9 BD(1)N2(O3) 2s(0.09%)p99.99(99.05%)d9.83(0.86%) 0.637958296 - -0.197912565
10 BD(1)O3(N2) 3s(0.30%)p99.99(99.29%)d1.38(0.41%) 1.325385763 - -0.311725728
11 CR(1)C1 s(100.00%) 1.999494470 - -10.191924429
12 CR(1)N2 s(100.00%)p0.00(0.00%) 1.999669453 - -14.195401303
13 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999853647 - -18.983770202
14 LP(1)N2 s(66.56%)p0.50(33.38%)d0.00(0.07%) 1.990553911 - -0.633521853
15 LP(1)O3 s(71.85%)p0.39(28.13%)d0.00(0.02%) 1.993327272 - -0.830155787
16 LP(2)O3 s(0.00%)p1.00(99.72%)d0.00(0.28%) 1.813685943 - -0.332658045
17 RY*(1)C1 s(58.33%)p0.69(40.22%)d0.02(1.46%) 0.007953280 - 1.428200932
18 RY*(2)C1 s(0.00%)p1.00(2.84%)d34.24(97.16%) 0.003103516 - 1.678385139
19 RY*(3)C1 s(0.58%)p99.99(70.68%)d49.51(28.74%) 0.003057478 - 1.787166182
20 RY*(4)C1 s(1.27%)p32.72(41.55%)d45.03(57.18%) 0.002000714 - 2.454913646
21 RY*(5)C1 s(11.61%)p4.56(52.93%)d3.05(35.45%) 0.000050886 - 2.846567143
22 RY*(6)C1 s(81.99%)p0.00(0.24%)d0.22(17.76%) 0.000004015 - 10.668026712
23 RY*(7)C1 s(34.40%)p1.89(64.92%)d0.02(0.69%) 0.000007232 - 1.356139116
24 RY*(8)C1 s(1.90%)p49.97(94.78%)d1.75(3.32%) 0.000002466 - 1.461008942
25 RY*(9)C1 s(1.15%)p83.09(95.89%)d2.56(2.96%) 0.000006372 - 1.052555070
26 RY*(10)C1 s(0.00%)p1.00(97.62%)d0.02(2.38%) -0.000000000 - 0.946738932
27 RY*(11)C1 s(0.00%)p1.00(99.22%)d0.01(0.78%) 0.000000000 - 1.355806418
28 RY*(12)C1 s(0.00%)p1.00(99.51%)d0.00(0.49%) -0.000000000 - 1.019640223
29 RY*(13)C1 s(11.71%)p3.43(40.12%)d4.11(48.17%) 0.000000939 - 3.373816031
30 RY*(14)C1 s(0.12%)p2.84(0.33%)d99.99(99.55%) 0.000000593 - 2.682663987
31 RY*(15)C1 s(94.81%)p0.05(5.13%)d0.00(0.06%) 0.000000141 - 10.403287787
32 RY*(16)C1 s(0.00%)p1.00(0.49%)d99.99(99.51%) -0.000000000 - 2.746476173
33 RY*(17)C1 s(0.00%)p1.00(0.42%)d99.99(99.58%) 0.000000000 - 2.372520034
34 RY*(18)C1 s(0.00%)p1.00(0.10%)d99.99(99.90%) -0.000000000 - 2.318056779
35 RY*(19)C1 s(1.29%)p71.66(92.24%)d5.03(6.47%) 0.000000406 - 0.578737245
36 RY*(20)C1 s(0.03%)p5.24(0.16%)d99.99(99.81%) 0.000000368 - 2.553750249
37 RY*(21)C1 s(0.20%)p7.15(1.42%)d99.99(98.38%) 0.000000923 - 2.593395812
38 RY*(22)C1 s(0.10%)p2.01(0.20%)d99.99(99.70%) 0.000001276 - 2.322666230
39 RY*(1)N2 s(16.55%)p4.66(77.06%)d0.39(6.39%) 0.003134484 - 0.963942855
40 RY*(2)N2 s(0.00%)p1.00(67.41%)d0.48(32.59%) 0.001338635 - 0.758702895
41 RY*(3)N2 s(25.91%)p2.65(68.55%)d0.21(5.55%) 0.000707700 - 0.935807851
42 RY*(4)N2 s(10.16%)p2.35(23.82%)d6.50(66.02%) 0.000413578 - 1.398166916
43 RY*(5)N2 s(13.36%)p1.70(22.67%)d4.79(63.97%) 0.000030491 - 1.308910295
44 RY*(6)N2 s(4.52%)p19.11(86.35%)d2.02(9.13%) 0.000001726 - 2.961908223
45 RY*(7)N2 s(51.38%)p0.42(21.61%)d0.53(27.02%) 0.000004122 - 1.639443808
46 RY*(8)N2 s(1.10%)p70.92(77.69%)d19.37(21.22%) 0.000000859 - 1.611779195
47 RY*(9)N2 s(1.82%)p48.99(89.06%)d5.02(9.12%) 0.000000476 - 2.973274464
48 RY*(10)N2 s(99.97%)p0.00(0.02%)d0.00(0.01%) 0.000000000 - 34.642624686
49 RY*(11)N2 s(0.00%)p1.00(99.99%)d0.00(0.01%) -0.000000000 - 1.549652761
50 RY*(12)N2 s(0.00%)p1.00(100.00%) 0.000000000 - 2.709621708
51 RY*(13)N2 s(72.44%)p0.29(21.13%)d0.09(6.42%) 0.000000123 - 1.207734254
52 RY*(14)N2 s(0.58%)p2.35(1.35%)d99.99(98.07%) 0.000000332 - 4.810859054
53 RY*(15)N2 s(0.00%)p1.00(17.48%)d4.72(82.52%) -0.000000000 - 1.093864760
54 RY*(16)N2 s(0.00%)p1.00(0.65%)d99.99(99.35%) -0.000000000 - 4.636684014
55 RY*(17)N2 s(0.00%)p1.00(12.78%)d6.82(87.22%) 0.000000000 - 1.046926402
56 RY*(18)N2 s(0.00%)p1.00(2.16%)d45.32(97.84%) -0.000000000 - 4.625834084
57 RY*(19)N2 s(0.88%)p13.81(12.21%)d98.25(86.90%) 0.000001767 - 1.276860955
58 RY*(20)N2 s(0.74%)p5.10(3.80%)d99.99(95.45%) 0.000000168 - 4.649707082
59 RY*(21)N2 s(0.32%)p99.99(96.40%)d10.29(3.28%) 0.000000336 - 1.545264873
60 RY*(22)N2 s(0.02%)p3.07(0.05%)d99.99(99.93%) 0.000000028 - 4.815813801
61 RY*(1)O3 s(25.51%)p2.84(72.48%)d0.08(2.00%) 0.003390448 - 0.971139449
62 RY*(2)O3 s(0.00%)p1.00(90.42%)d0.11(9.58%) 0.002205726 - 0.675266101
63 RY*(3)O3 s(0.09%)p99.99(35.02%)d99.99(64.88%) 0.000369172 - 1.529075211
64 RY*(4)O3 s(34.71%)p1.78(61.96%)d0.10(3.33%) 0.000206498 - 1.166930269
65 RY*(5)O3 s(5.17%)p3.76(19.43%)d14.59(75.41%) 0.000032078 - 1.639289342
66 RY*(6)O3 s(4.98%)p18.70(93.15%)d0.38(1.87%) 0.000002762 - 4.525216319
67 RY*(7)O3 s(26.08%)p2.11(54.95%)d0.73(18.96%) 0.000003756 - 1.247932143
68 RY*(8)O3 s(99.92%)p0.00(0.02%)d0.00(0.05%) 0.000000014 - 49.560607320
69 RY*(9)O3 s(1.93%)p48.35(93.20%)d2.53(4.87%) 0.000001299 - 4.750017343
70 RY*(10)O3 s(77.24%)p0.28(21.74%)d0.01(1.01%) 0.000000157 - 1.130454311
71 RY*(11)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.329643555
72 RY*(12)O3 s(0.00%)p1.00(100.00%) 0.000000000 - 4.355108920
73 RY*(13)O3 s(15.49%)p5.37(83.22%)d0.08(1.29%) 0.000000869 - 1.261289260
74 RY*(14)O3 s(0.76%)p0.67(0.51%)d99.99(98.72%) 0.000000055 - 6.787343568
75 RY*(15)O3 s(0.00%)p1.00(7.04%)d13.20(92.96%) -0.000000000 - 1.487415822
76 RY*(16)O3 s(0.00%)p1.00(0.53%)d99.99(99.47%) -0.000000000 - 6.683704454
77 RY*(17)O3 s(0.00%)p1.00(0.98%)d99.99(99.02%) 0.000000000 - 1.466428922
78 RY*(18)O3 s(0.00%)p1.00(1.31%)d75.19(98.69%) -0.000000000 - 6.640627254
79 RY*(19)O3 s(2.76%)p5.65(15.62%)d29.54(81.61%) 0.000000264 - 1.566165427
80 RY*(20)O3 s(0.33%)p3.77(1.23%)d99.99(98.44%) 0.000000026 - 6.800586951
81 RY*(21)O3 s(4.86%)p9.96(48.37%)d9.63(46.77%) 0.000000093 - 1.302623593
82 RY*(22)O3 s(0.04%)p1.21(0.05%)d99.99(99.91%) 0.000000001 - 6.838444417
83 RY*(1)H4 s(98.26%)p0.02(1.74%) 0.000589641 - 0.401715147
84 RY*(2)H4 s(87.41%)p0.14(12.59%) 0.000191767 - 2.334465470
85 RY*(3)H4 s(0.00%)p1.00(100.00%) 0.000099683 - 1.661243494
86 RY*(4)H4 s(11.95%)p7.37(88.05%) 0.000078834 - 2.581808071
87 RY*(5)H4 s(2.45%)p39.79(97.55%) 0.000072842 - 1.932465355

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-N2 409, 410 1.980247102 - -0.955608434
2 BD(2)C1-N2 411, 412 1.997695189 - -0.385720609
3 BD(1)C1-O3 413, 414 1.977285764 - -0.945621234
4 BD(1)C1-H4 415, 416 1.994731266 - -0.644622542
5 BD(1)N2-O3 417, 418 1.926038859 - -0.392938288
6 CR(1)C1 419 1.999494470 - -10.191924429
7 CR(1)N2 420 1.999669453 - -14.195401303
8 CR(1)O3 421 1.999853647 - -18.983770202
9 LP(1)N2 422 1.990553911 - -0.633521853
10 LP(1)O3 423 1.993327272 - -0.830155787
11 LP(2)O3 424 1.813685943 - -0.332658045
12 RY*(1)C1 425 0.007953280 - 1.428200932
13 RY*(2)C1 426 0.003103516 - 1.678385139
14 RY*(3)C1 427 0.003057478 - 1.787166182
15 RY*(4)C1 428 0.002000714 - 2.454913646
16 RY*(5)C1 429 0.000050886 - 2.846567143
17 RY*(6)C1 430 0.000004015 - 10.668026712
18 RY*(7)C1 431 0.000007232 - 1.356139116
19 RY*(8)C1 432 0.000002466 - 1.461008942
20 RY*(9)C1 433 0.000006372 - 1.052555070
21 RY*(10)C1 434 -0.000000000 - 0.946738932
22 RY*(11)C1 435 0.000000000 - 1.355806418
23 RY*(12)C1 436 -0.000000000 - 1.019640223
24 RY*(13)C1 437 0.000000939 - 3.373816031
25 RY*(14)C1 438 0.000000593 - 2.682663987
26 RY*(15)C1 439 0.000000141 - 10.403287787
27 RY*(16)C1 440 -0.000000000 - 2.746476173
28 RY*(17)C1 441 0.000000000 - 2.372520034
29 RY*(18)C1 442 -0.000000000 - 2.318056779
30 RY*(19)C1 443 0.000000406 - 0.578737245
31 RY*(20)C1 444 0.000000368 - 2.553750249
32 RY*(21)C1 445 0.000000923 - 2.593395812
33 RY*(22)C1 446 0.000001276 - 2.322666230
34 RY*(1)N2 447 0.003134484 - 0.963942855
35 RY*(2)N2 448 0.001338635 - 0.758702895
36 RY*(3)N2 449 0.000707700 - 0.935807851
37 RY*(4)N2 450 0.000413578 - 1.398166916
38 RY*(5)N2 451 0.000030491 - 1.308910295
39 RY*(6)N2 452 0.000001726 - 2.961908223
40 RY*(7)N2 453 0.000004122 - 1.639443808
41 RY*(8)N2 454 0.000000859 - 1.611779195
42 RY*(9)N2 455 0.000000476 - 2.973274464
43 RY*(10)N2 456 0.000000000 - 34.642624686
44 RY*(11)N2 457 -0.000000000 - 1.549652761
45 RY*(12)N2 458 0.000000000 - 2.709621708
46 RY*(13)N2 459 0.000000123 - 1.207734254
47 RY*(14)N2 460 0.000000332 - 4.810859054
48 RY*(15)N2 461 -0.000000000 - 1.093864760
49 RY*(16)N2 462 -0.000000000 - 4.636684014
50 RY*(17)N2 463 0.000000000 - 1.046926402
51 RY*(18)N2 464 -0.000000000 - 4.625834084
52 RY*(19)N2 465 0.000001767 - 1.276860955
53 RY*(20)N2 466 0.000000168 - 4.649707082
54 RY*(21)N2 467 0.000000336 - 1.545264873
55 RY*(22)N2 468 0.000000028 - 4.815813801
56 RY*(1)O3 469 0.003390448 - 0.971139449
57 RY*(2)O3 470 0.002205726 - 0.675266101
58 RY*(3)O3 471 0.000369172 - 1.529075211
59 RY*(4)O3 472 0.000206498 - 1.166930269
60 RY*(5)O3 473 0.000032078 - 1.639289342
61 RY*(6)O3 474 0.000002762 - 4.525216319
62 RY*(7)O3 475 0.000003756 - 1.247932143
63 RY*(8)O3 476 0.000000014 - 49.560607320
64 RY*(9)O3 477 0.000001299 - 4.750017343
65 RY*(10)O3 478 0.000000157 - 1.130454311
66 RY*(11)O3 479 0.000000000 - 1.329643555
67 RY*(12)O3 480 0.000000000 - 4.355108920
68 RY*(13)O3 481 0.000000869 - 1.261289260
69 RY*(14)O3 482 0.000000055 - 6.787343568
70 RY*(15)O3 483 -0.000000000 - 1.487415822
71 RY*(16)O3 484 -0.000000000 - 6.683704454
72 RY*(17)O3 485 0.000000000 - 1.466428922
73 RY*(18)O3 486 -0.000000000 - 6.640627254
74 RY*(19)O3 487 0.000000264 - 1.566165427
75 RY*(20)O3 488 0.000000026 - 6.800586951
76 RY*(21)O3 489 0.000000093 - 1.302623593
77 RY*(22)O3 490 0.000000001 - 6.838444417
78 RY*(1)H4 491 0.000589641 - 0.401715147
79 RY*(2)H4 492 0.000191767 - 2.334465470
80 RY*(3)H4 493 0.000099683 - 1.661243494
81 RY*(4)H4 494 0.000078834 - 2.581808071
82 RY*(5)H4 495 0.000072842 - 1.932465355
83 BD*(1)C1-N2 0.005540899 - 0.589594643
84 BD*(2)C1-N2 0.181871306 - -0.035657681
85 BD*(1)C1-O3 0.024064573 - 0.383658019
86 BD*(1)C1-H4 0.049563729 - 0.298859253
87 BD*(1)N2-O3 0.037305199 - -0.116700005

Quote

The best way to pay for a lovely moment is to enjoy it. -- Richard Bach