WebMO Job Summary

385021: O2N(+1) nitronium, 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 NO2(1+)
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -204.783144625 Hartree
Dipole Moment 0.0000 Debye
Server class (386604)
CPU time 70.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 12.6317121 0.42134856174
c 12.6317121 0.42134856174

Partial Charges

Atom Symbol Charge
1 N 0.545890  
2 O 0.227055  
3 O 0.227055  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 SGU 2 - -19.65712
2 SGG 2 - -19.6571
3 SGG 2 - -14.99201
4 SGG 2 - -1.72383
5 SGU 2 - -1.61768
6 SGG 2 - -1.01438
7 PIU 2 - -0.98758
8 PIU 2 - -0.98758
9 SGU 2 - -0.94961
10 PIG 2 - -0.76784
11 PIG 2 - -0.76784
12 PIU 0 - -0.41618
13 PIU 0 - -0.41618
14 SGG 0 - -0.28783
15 SGG 0 - -0.12403
16 PIU 0 - -0.12237
17 PIU 0 - -0.12237
18 SGU 0 - -0.11001
19 SGG 0 - -0.0426
20 PIG 0 - -0.01715
21 PIG 0 - -0.01715
22 SGU 0 - 0.03707
23 PIU 0 - 0.08957
24 PIU 0 - 0.08957
25 SGG 0 - 0.10941
26 SGU 0 - 0.15705
27 SGU 0 - 0.37008
28 PIU 0 - 0.39064
29 PIU 0 - 0.39064
30 DLTG 0 - 0.47113
31 DLTG 0 - 0.47113
32 SGG 0 - 0.62249
33 SGU 0 - 0.64931
34 SGG 0 - 0.65984
35 PIG 0 - 0.66367
36 PIG 0 - 0.66367
37 PIG 0 - 0.80743
38 PIG 0 - 0.80743
39 PIU 0 - 0.81796
40 PIU 0 - 0.81796
41 SGU 0 - 0.85807
42 DLTU 0 - 1.04974
43 DLTU 0 - 1.04974
44 SGG 0 - 1.0535
45 DLTG 0 - 1.34545
46 DLTG 0 - 1.34545
47 SGU 0 - 1.54619
48 PIU 0 - 1.60546
49 PIU 0 - 1.60546
50 SGG 0 - 2.10164
51 PIG 0 - 2.26081
52 PIG 0 - 2.26081
53 SGU 0 - 2.39559
54 SGG 0 - 2.41402
55 PIU 0 - 3.31313
56 PIU 0 - 3.31313
57 SGU 0 - 4.07722
58 DLTG 0 - 4.16005
59 DLTG 0 - 4.16005
60 PIG 0 - 4.28471
61 PIG 0 - 4.28471
62 SGG 0 - 4.33545
63 PIU 0 - 4.58861
64 PIU 0 - 4.58861
65 PIG 0 - 4.75246
66 PIG 0 - 4.75246
67 SGG 0 - 5.44781
68 SGU 0 - 5.94947
69 DLTU 0 - 6.21447
70 DLTU 0 - 6.21447
71 DLTG 0 - 6.30555
72 DLTG 0 - 6.30556
73 PIU 0 - 6.51885
74 PIU 0 - 6.51885
75 SGU 0 - 6.57944
76 PIG 0 - 6.61106
77 PIG 0 - 6.61106
78 SGG 0 - 7.14131
79 SGG 0 - 35.262
80 SGU 0 - 49.55994
81 SGG 0 - 49.66724
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N 0.84816  
2 O 0.07592  
3 O 0.07592  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999703754 - -14.861314968
2 N1 Val(2S) 0.945343381 - -0.843580396
3 N1 Ryd(3S) 0.000148244 - 10.253194400
4 N1 Ryd(5S) 0.000042849 - 13.082566387
5 N1 Ryd(4S) 0.000000000 - 10.981617031
6 N1 Val(2p) 1.078421202 - -0.708571899
7 N1 Ryd(3p) 0.000690889 - 0.387176028
8 N1 Ryd(5p) 0.000083458 - 1.739537169
9 N1 Ryd(4p) 0.000000011 - 1.586404340
10 N1 Val(2p) 1.078421202 - -0.708571899
11 N1 Ryd(3p) 0.000690889 - 0.387176028
12 N1 Ryd(5p) 0.000083458 - 1.739537169
13 N1 Ryd(4p) 0.000000011 - 1.586404340
14 N1 Val(2p) 1.019704409 - -0.604396023
15 N1 Ryd(3p) 0.019962374 - 0.798211320
16 N1 Ryd(5p) 0.000486560 - 2.245320443
17 N1 Ryd(4p) 0.000025178 - 1.326863537
18 N1 Ryd(3d) 0.000000000 - 2.369618880
19 N1 Ryd(4d) 0.000000000 - 2.618535566
20 N1 Ryd(3d) 0.003500481 - 2.921000694
21 N1 Ryd(4d) 0.000005833 - 3.805344261
22 N1 Ryd(3d) 0.003500481 - 2.921000694
23 N1 Ryd(4d) 0.000005833 - 3.805344261
24 N1 Ryd(3d) 0.000000000 - 2.369618890
25 N1 Ryd(4d) -0.000000000 - 2.618535502
26 N1 Ryd(3d) 0.000823448 - 3.589954121
27 N1 Ryd(4d) 0.000200205 - 3.901161624
28 O2 Cor(1S) 1.999745532 - -19.422439377
29 O2 Val(2S) 1.729338541 - -1.317893964
30 O2 Ryd(4S) 0.001048584 - 2.163567220
31 O2 Ryd(3S) 0.000110384 - 0.897842661
32 O2 Ryd(5S) 0.000000465 - 48.957185608
33 O2 Val(2p) 1.447417192 - -0.710386391
34 O2 Ryd(3p) 0.001659800 - 0.480816809
35 O2 Ryd(5p) 0.000003087 - 3.906493446
36 O2 Ryd(4p) 0.000002213 - 0.959071927
37 O2 Val(2p) 1.447417192 - -0.710386391
38 O2 Ryd(3p) 0.001659800 - 0.480816809
39 O2 Ryd(5p) 0.000003087 - 3.906493446
40 O2 Ryd(4p) 0.000002213 - 0.959071927
41 O2 Val(2p) 1.268541925 - -0.683629676
42 O2 Ryd(3p) 0.000507739 - 0.547684642
43 O2 Ryd(5p) 0.000111966 - 4.739547489
44 O2 Ryd(4p) 0.000018748 - 0.994536820
45 O2 Ryd(3d) 0.000000000 - 1.104664527
46 O2 Ryd(4d) 0.000000000 - 6.174451173
47 O2 Ryd(3d) 0.009448851 - 1.316578640
48 O2 Ryd(4d) 0.000117921 - 6.378598248
49 O2 Ryd(3d) 0.009448851 - 1.316578640
50 O2 Ryd(4d) 0.000117921 - 6.378598248
51 O2 Ryd(3d) 0.000000000 - 1.104664535
52 O2 Ryd(4d) -0.000000000 - 6.174451202
53 O2 Ryd(3d) 0.007239187 - 2.019302608
54 O2 Ryd(4d) 0.000116726 - 6.578458314
55 O3 Cor(1S) 1.999745532 - -19.422439377
56 O3 Val(2S) 1.729338541 - -1.317893964
57 O3 Ryd(4S) 0.001048584 - 2.163567220
58 O3 Ryd(3S) 0.000110384 - 0.897842661
59 O3 Ryd(5S) 0.000000465 - 48.957185608
60 O3 Val(2p) 1.447417192 - -0.710386391
61 O3 Ryd(3p) 0.001659800 - 0.480816809
62 O3 Ryd(5p) 0.000003087 - 3.906493446
63 O3 Ryd(4p) 0.000002213 - 0.959071927
64 O3 Val(2p) 1.447417192 - -0.710386391
65 O3 Ryd(3p) 0.001659800 - 0.480816809
66 O3 Ryd(5p) 0.000003087 - 3.906493446
67 O3 Ryd(4p) 0.000002213 - 0.959071927
68 O3 Val(2p) 1.268541925 - -0.683629676
69 O3 Ryd(3p) 0.000507739 - 0.547684642
70 O3 Ryd(5p) 0.000111966 - 4.739547489
71 O3 Ryd(4p) 0.000018748 - 0.994536820
72 O3 Ryd(3d) 0.000000000 - 1.104664527
73 O3 Ryd(4d) 0.000000000 - 6.174451173
74 O3 Ryd(3d) 0.009448851 - 1.316578640
75 O3 Ryd(4d) 0.000117921 - 6.378598248
76 O3 Ryd(3d) 0.009448851 - 1.316578640
77 O3 Ryd(4d) 0.000117921 - 6.378598248
78 O3 Ryd(3d) 0.000000000 - 1.104664535
79 O3 Ryd(4d) -0.000000000 - 6.174451202
80 O3 Ryd(3d) 0.007239187 - 2.019302608
81 O3 Ryd(4d) 0.000116726 - 6.578458314

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(O2) 1s(49.96%)p1.00(50.00%)d0.00(0.04%) 0.984479380 - -0.717848771
2 BD(1)O2(N1) 2s(26.03%)p2.82(73.37%)d0.02(0.60%) 1.030710721 - -0.758857029
3 BD(2)N1(O2) 1s(0.00%)p1.00(99.85%)d0.00(0.15%) 1.077589590 - -0.705942869
4 BD(2)O2(N1) 2s(0.00%)p1.00(99.42%)d0.01(0.58%) 1.456489042 - -0.713620269
5 BD(3)N1(O2) 1s(0.00%)p1.00(99.85%)d0.00(0.15%) 1.077589590 - -0.705942869
6 BD(3)O2(N1) 2s(0.00%)p1.00(99.42%)d0.01(0.58%) 1.456489042 - -0.713620269
7 BD(1)N1(O3) 1s(49.96%)p1.00(50.00%)d0.00(0.04%) 0.984479380 - -0.717848771
8 BD(1)O3(N1) 3s(26.03%)p2.82(73.37%)d0.02(0.60%) 1.030710721 - -0.758857029
9 CR(1)N1 s(100.00%) 1.999703755 - -14.861280257
10 CR(1)O2 s(100.00%)p0.00(0.00%) 1.999743923 - -19.423912240
11 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999743923 - -19.423912240
12 LP(1)O2 s(74.00%)p0.35(25.95%)d0.00(0.05%) 1.975888738 - -1.224638202
13 LP(1)O3 s(74.00%)p0.35(25.95%)d0.00(0.05%) 1.975888738 - -1.224638202
14 LP(2)O3 s(0.00%)p1.00(99.36%)d0.01(0.64%) 1.456783849 - -0.714235235
15 LP(3)O3 s(0.00%)p1.00(99.36%)d0.01(0.64%) 1.456783849 - -0.714235235
16 RY*(1)N1 s(0.00%)p1.00(100.00%) 0.017247271 - 0.974932022
17 RY*(2)N1 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.005112283 - 2.844861820
18 RY*(3)N1 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.005112283 - 2.844861820
19 RY*(4)N1 s(31.69%)p0.00(0.00%)d2.16(68.31%) 0.000449081 - 8.670320325
20 RY*(5)N1 s(95.69%)p0.00(0.00%)d0.05(4.31%) 0.000052178 - 3.906995822
21 RY*(6)N1 s(0.00%)p1.00(100.00%) 0.000027255 - 0.587609961
22 RY*(7)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.390264870
23 RY*(8)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.739131130
24 RY*(9)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.586409621
25 RY*(10)N1 s(72.42%)p0.00(0.00%)d0.38(27.58%) 0.000000000 - 14.184981435
26 RY*(11)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.808515417
27 RY*(12)N1 s(100.00%) 0.000000000 - 10.981617027
28 RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.369618880
29 RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.618535566
30 RY*(15)N1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.390264870
31 RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 3.876166020
32 RY*(17)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.739131130
33 RY*(18)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 3.876166020
34 RY*(19)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.369618890
35 RY*(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.618535502
36 RY*(21)N1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.586409621
37 RY*(22)N1 s(0.28%)p0.00(0.00%)d99.99(99.72%) 0.000002104 - 4.051603265
38 RY*(1)O2 s(0.00%)p1.00(87.98%)d0.14(12.02%) 0.002160022 - 0.874333106
39 RY*(2)O2 s(0.00%)p1.00(87.98%)d0.14(12.02%) 0.002160022 - 0.874333106
40 RY*(3)O2 s(53.32%)p0.85(45.57%)d0.02(1.10%) 0.000224147 - 1.052872504
41 RY*(4)O2 s(8.17%)p4.95(40.44%)d6.29(51.39%) 0.000149473 - 1.548685648
42 RY*(5)O2 s(18.72%)p3.62(67.76%)d0.72(13.51%) 0.000058682 - 3.360497581
43 RY*(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.954356329
44 RY*(7)O2 s(99.34%)p0.01(0.60%)d0.00(0.06%) 0.000000042 - 48.716299609
45 RY*(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.891637514
46 RY*(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.954356329
47 RY*(10)O2 s(80.32%)p0.20(15.96%)d0.05(3.72%) 0.000001450 - 1.606857392
48 RY*(11)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.891637514
49 RY*(12)O2 s(5.81%)p15.97(92.78%)d0.24(1.41%) 0.000000090 - 2.367857851
50 RY*(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.104664527
51 RY*(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.174451173
52 RY*(15)O2 s(0.00%)p1.00(7.25%)d12.80(92.75%) -0.000000000 - 1.200727623
53 RY*(16)O2 s(0.00%)p1.00(5.37%)d17.63(94.63%) 0.000000000 - 6.123738378
54 RY*(17)O2 s(0.00%)p1.00(7.25%)d12.80(92.75%) 0.000000000 - 1.200727623
55 RY*(18)O2 s(0.00%)p1.00(5.37%)d17.63(94.63%) -0.000000000 - 6.123738378
56 RY*(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.104664535
57 RY*(20)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 6.174451202
58 RY*(21)O2 s(33.71%)p0.74(24.94%)d1.23(41.35%) 0.000001322 - 1.987748236
59 RY*(22)O2 s(0.58%)p21.90(12.61%)d99.99(86.81%) 0.000001211 - 6.240750995
60 RY*(1)O3 s(0.00%)p1.00(88.03%)d0.14(11.97%) 0.001865215 - 0.874948072
61 RY*(2)O3 s(0.00%)p1.00(88.03%)d0.14(11.97%) 0.001865215 - 0.874948072
62 RY*(3)O3 s(53.32%)p0.85(45.57%)d0.02(1.10%) 0.000224147 - 1.052872506
63 RY*(4)O3 s(8.17%)p4.95(40.44%)d6.29(51.39%) 0.000149473 - 1.548685649
64 RY*(5)O3 s(18.72%)p3.62(67.76%)d0.72(13.51%) 0.000058682 - 3.360497574
65 RY*(6)O3 s(72.01%)p0.29(21.05%)d0.10(6.94%) 0.000002202 - 2.150666292
66 RY*(7)O3 s(99.34%)p0.01(0.60%)d0.00(0.06%) 0.000000042 - 48.716823899
67 RY*(8)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.891643806
68 RY*(9)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.954350397
69 RY*(10)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.891642939
70 RY*(11)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.954350947
71 RY*(12)O3 s(5.81%)p15.98(92.77%)d0.25(1.43%) 0.000000089 - 2.368366341
72 RY*(13)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.104664527
73 RY*(14)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.174451173
74 RY*(15)O3 s(0.00%)p1.00(7.25%)d12.80(92.75%) 0.000000000 - 1.200785836
75 RY*(16)O3 s(0.00%)p1.00(5.37%)d17.63(94.63%) -0.000000000 - 6.123680121
76 RY*(17)O3 s(0.00%)p1.00(7.25%)d12.80(92.75%) -0.000000000 - 1.200782994
77 RY*(18)O3 s(0.00%)p1.00(5.37%)d17.63(94.63%) 0.000000000 - 6.123682645
78 RY*(19)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.104664535
79 RY*(20)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 6.174451202
80 RY*(21)O3 s(33.71%)p0.74(24.95%)d1.23(41.35%) 0.000001321 - 1.987923404
81 RY*(22)O3 s(8.89%)p0.85(7.54%)d9.40(83.57%) 0.000000459 - 5.695734152

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-O2 1765, 1766 1.999170187 - -1.697199010
2 BD(2)N1-O2 1767, 1768 1.998134785 - -0.916654213
3 BD(3)N1-O2 1769, 1770 1.998134785 - -0.916654213
4 BD(1)N1-O3 1771, 1772 1.999170187 - -1.697199010
5 CR(1)N1 1773 1.999703755 - -14.861280257
6 CR(1)O2 1774 1.999743922 - -19.423912230
7 CR(1)O3 1775 1.999743922 - -19.423912230
8 LP(1)O2 1776 1.975888737 - -1.224638201
9 LP(1)O3 1777 1.975888737 - -1.224638201
10 LP(2)O3 1778 1.456783849 - -0.714235235
11 LP(3)O3 1779 1.456783849 - -0.714235235
12 RY*(1)N1 1780 0.017247271 - 0.974932022
13 RY*(2)N1 1781 0.005112283 - 2.844861820
14 RY*(3)N1 1782 0.005112283 - 2.844861820
15 RY*(4)N1 1783 0.000449081 - 8.670320325
16 RY*(5)N1 1784 0.000052178 - 3.906995822
17 RY*(6)N1 1785 0.000027255 - 0.587609961
18 RY*(7)N1 1786 0.000000000 - 0.390264870
19 RY*(8)N1 1787 -0.000000000 - 1.739131130
20 RY*(9)N1 1788 -0.000000000 - 1.586409621
21 RY*(10)N1 1789 0.000000000 - 14.184981435
22 RY*(11)N1 1790 0.000000000 - 2.808515417
23 RY*(12)N1 1791 0.000000000 - 10.981617027
24 RY*(13)N1 1792 0.000000000 - 2.369618880
25 RY*(14)N1 1793 0.000000000 - 2.618535566
26 RY*(15)N1 1794 -0.000000000 - 0.390264870
27 RY*(16)N1 1795 0.000000000 - 3.876166020
28 RY*(17)N1 1796 0.000000000 - 1.739131130
29 RY*(18)N1 1797 0.000000000 - 3.876166020
30 RY*(19)N1 1798 0.000000000 - 2.369618890
31 RY*(20)N1 1799 -0.000000000 - 2.618535502
32 RY*(21)N1 1800 0.000000000 - 1.586409621
33 RY*(22)N1 1801 0.000002104 - 4.051603265
34 RY*(1)O2 1802 0.002160022 - 0.874333106
35 RY*(2)O2 1803 0.002160022 - 0.874333106
36 RY*(3)O2 1804 0.000224147 - 1.052872504
37 RY*(4)O2 1805 0.000149473 - 1.548685648
38 RY*(5)O2 1806 0.000058682 - 3.360497581
39 RY*(6)O2 1807 0.000000000 - 0.954356329
40 RY*(7)O2 1808 0.000000042 - 48.716299609
41 RY*(8)O2 1809 0.000000000 - 3.891637514
42 RY*(9)O2 1810 0.000000000 - 0.954356329
43 RY*(10)O2 1811 0.000001450 - 1.606857392
44 RY*(11)O2 1812 0.000000000 - 3.891637514
45 RY*(12)O2 1813 0.000000090 - 2.367857851
46 RY*(13)O2 1814 0.000000000 - 1.104664527
47 RY*(14)O2 1815 0.000000000 - 6.174451173
48 RY*(15)O2 1816 -0.000000000 - 1.200727623
49 RY*(16)O2 1817 0.000000000 - 6.123738378
50 RY*(17)O2 1818 0.000000000 - 1.200727623
51 RY*(18)O2 1819 -0.000000000 - 6.123738378
52 RY*(19)O2 1820 0.000000000 - 1.104664535
53 RY*(20)O2 1821 -0.000000000 - 6.174451202
54 RY*(21)O2 1822 0.000001322 - 1.987748236
55 RY*(22)O2 1823 0.000001211 - 6.240750995
56 RY*(1)O3 1824 0.001865215 - 0.874948072
57 RY*(2)O3 1825 0.001865215 - 0.874948072
58 RY*(3)O3 1826 0.000224147 - 1.052872506
59 RY*(4)O3 1827 0.000149473 - 1.548685649
60 RY*(5)O3 1828 0.000058682 - 3.360497574
61 RY*(6)O3 1829 0.000002202 - 2.150666292
62 RY*(7)O3 1830 0.000000042 - 48.716823899
63 RY*(8)O3 1831 0.000000000 - 3.891643806
64 RY*(9)O3 1832 0.000000000 - 0.954350397
65 RY*(10)O3 1833 0.000000000 - 3.891642939
66 RY*(11)O3 1834 0.000000000 - 0.954350947
67 RY*(12)O3 1835 0.000000089 - 2.368366341
68 RY*(13)O3 1836 0.000000000 - 1.104664527
69 RY*(14)O3 1837 0.000000000 - 6.174451173
70 RY*(15)O3 1838 0.000000000 - 1.200785836
71 RY*(16)O3 1839 -0.000000000 - 6.123680121
72 RY*(17)O3 1840 0.000000000 - 1.200782994
73 RY*(18)O3 1841 0.000000000 - 6.123682645
74 RY*(19)O3 1842 0.000000000 - 1.104664535
75 RY*(20)O3 1843 -0.000000000 - 6.174451202
76 RY*(21)O3 1844 0.000001321 - 1.987923404
77 RY*(22)O3 1845 0.000000459 - 5.695734152
78 BD*(1)N1-O2 0.016019914 - 0.220493211
79 BD*(2)N1-O2 0.535943846 - -0.502908925
80 BD*(3)N1-O2 0.535943846 - -0.502908925
81 BD*(1)N1-O3 0.016019914 - 0.220493211

Quote

THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES"