WebMO Job Summary

122281: CO2 carbon dioxide, 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) Geom=Connectivity
Method B3LYP
Stoichiometry CO2
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -188.650639643 Hartree
Dipole Moment 0.0000 Debye
Server class (123050)
CPU time 2.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 11.7354130 0.39145124191
c 11.7354130 0.39145124191

Partial Charges

Atom Symbol Charge
1 C 0.431797  
2 O -0.215898  
3 O -0.215898  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 SGU 2 - -19.21487
2 SGG 2 - -19.21485
3 SGG 2 - -10.36872
4 SGG 2 - -1.1761
5 SGU 2 - -1.13662
6 SGG 2 - -0.57602
7 SGU 2 - -0.53435
8 PIU 2 - -0.52904
9 PIU 2 - -0.52904
10 PIG 2 - -0.38545
11 PIG 2 - -0.38545
12 SGG 0 - -0.01915
13 PIU 0 - 0.01864
14 PIU 0 - 0.01864
15 SGU 0 - 0.05184
16 PIU 0 - 0.05386
17 PIU 0 - 0.05386
18 SGG 0 - 0.13492
19 SGG 0 - 0.17602
20 PIG 0 - 0.18613
21 PIG 0 - 0.18613
22 SGU 0 - 0.2359
23 PIU 0 - 0.25578
24 PIU 0 - 0.25578
25 SGU 0 - 0.27854
26 SGG 0 - 0.32714
27 PIU 0 - 0.53598
28 PIU 0 - 0.53598
29 DLTG 0 - 0.57029
30 DLTG 0 - 0.57029
31 SGU 0 - 0.66474
32 SGG 0 - 0.70155
33 SGU 0 - 0.84801
34 PIG 0 - 0.92651
35 PIG 0 - 0.92651
36 SGG 0 - 0.95325
37 PIG 0 - 0.99683
38 PIG 0 - 0.99683
39 PIU 0 - 1.09192
40 PIU 0 - 1.09192
41 SGU 0 - 1.1235
42 SGG 0 - 1.27914
43 DLTU 0 - 1.39875
44 DLTU 0 - 1.39875
45 DLTG 0 - 1.6469
46 DLTG 0 - 1.6469
47 SGU 0 - 1.82992
48 PIU 0 - 1.89111
49 PIU 0 - 1.89111
50 SGG 0 - 2.01205
51 PIG 0 - 2.35504
52 PIG 0 - 2.35504
53 SGG 0 - 2.5283
54 SGU 0 - 2.63767
55 PIU 0 - 2.72732
56 PIU 0 - 2.72732
57 DLTG 0 - 3.11194
58 DLTG 0 - 3.11194
59 PIG 0 - 3.35412
60 PIG 0 - 3.35412
61 SGU 0 - 3.36897
62 SGG 0 - 3.8711
63 PIU 0 - 4.93951
64 PIU 0 - 4.93951
65 PIG 0 - 5.02404
66 PIG 0 - 5.02404
67 SGG 0 - 5.73773
68 SGU 0 - 5.91959
69 DLTU 0 - 6.62041
70 DLTU 0 - 6.62041
71 DLTG 0 - 6.73007
72 DLTG 0 - 6.73007
73 PIU 0 - 6.89419
74 PIU 0 - 6.89419
75 SGU 0 - 7.15163
76 PIG 0 - 7.22782
77 PIG 0 - 7.22782
78 SGG 0 - 7.39607
79 SGG 0 - 24.20153
80 SGU 0 - 49.91789
81 SGG 0 - 49.93581
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 1.01403  
2 O -0.50701  
3 O -0.50701  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999711301 - -10.255772458
2 C1 Val(2S) 0.648961841 - -0.116784822
3 C1 Ryd(5S) 0.000128861 - 16.866509933
4 C1 Ryd(3S) 0.000056862 - 0.560877549
5 C1 Ryd(4S) 0.000000000 - 4.814553051
6 C1 Val(2p) 0.756460820 - -0.162889048
7 C1 Ryd(3p) 0.000747212 - 0.803000298
8 C1 Ryd(5p) 0.000143300 - 1.399946052
9 C1 Ryd(4p) 0.000000005 - 1.069510532
10 C1 Val(2p) 0.756460820 - -0.162889048
11 C1 Ryd(3p) 0.000747212 - 0.803000298
12 C1 Ryd(5p) 0.000143300 - 1.399946052
13 C1 Ryd(4p) 0.000000005 - 1.069510532
14 C1 Val(2p) 0.791107346 - 0.072580145
15 C1 Ryd(4p) 0.024311801 - 1.144368445
16 C1 Ryd(5p) 0.000719461 - 1.433642822
17 C1 Ryd(3p) 0.000017765 - 1.039508238
18 C1 Ryd(4d) 0.000000000 - 2.450022520
19 C1 Ryd(3d) 0.000000000 - 1.543865181
20 C1 Ryd(4d) 0.002498259 - 3.296843327
21 C1 Ryd(3d) 0.000001284 - 2.508091451
22 C1 Ryd(4d) 0.002498259 - 3.296843327
23 C1 Ryd(3d) 0.000001284 - 2.508091451
24 C1 Ryd(4d) -0.000000000 - 2.450022529
25 C1 Ryd(3d) 0.000000000 - 1.543865495
26 C1 Ryd(4d) 0.001180398 - 4.148928603
27 C1 Ryd(3d) 0.000074865 - 2.716453126
28 O2 Cor(1S) 1.999713033 - -18.942715748
29 O2 Val(2S) 1.720639578 - -0.971172383
30 O2 Ryd(4S) 0.000409194 - 2.620787444
31 O2 Ryd(3S) 0.000078967 - 1.189683845
32 O2 Ryd(5S) 0.000000115 - 49.105833049
33 O2 Val(2p) 1.611136969 - -0.342054727
34 O2 Ryd(4p) 0.001173406 - 0.694059150
35 O2 Ryd(5p) 0.000002101 - 4.848542846
36 O2 Ryd(3p) 0.000000146 - 0.692258123
37 O2 Val(2p) 1.611136969 - -0.342054727
38 O2 Ryd(4p) 0.001173406 - 0.694059150
39 O2 Ryd(5p) 0.000002101 - 4.848542846
40 O2 Ryd(3p) 0.000000146 - 0.692258123
41 O2 Val(2p) 1.535050746 - -0.370480236
42 O2 Ryd(3p) 0.000689550 - 0.866537499
43 O2 Ryd(5p) 0.000072631 - 5.477783581
44 O2 Ryd(4p) 0.000023697 - 1.098674803
45 O2 Ryd(3d) 0.000000000 - 1.417687100
46 O2 Ryd(4d) 0.000000000 - 6.624554964
47 O2 Ryd(3d) 0.007676523 - 1.603677226
48 O2 Ryd(4d) 0.000085415 - 6.828422057
49 O2 Ryd(3d) 0.007676523 - 1.603677226
50 O2 Ryd(4d) 0.000085415 - 6.828422057
51 O2 Ryd(3d) -0.000000000 - 1.417687105
52 O2 Ryd(4d) -0.000000000 - 6.624554951
53 O2 Ryd(3d) 0.010143273 - 2.231553044
54 O2 Ryd(4d) 0.000043965 - 7.002156472
55 O3 Cor(1S) 1.999713033 - -18.942715748
56 O3 Val(2S) 1.720639578 - -0.971172383
57 O3 Ryd(4S) 0.000409194 - 2.620787444
58 O3 Ryd(3S) 0.000078967 - 1.189683845
59 O3 Ryd(5S) 0.000000115 - 49.105833049
60 O3 Val(2p) 1.611136969 - -0.342054727
61 O3 Ryd(4p) 0.001173406 - 0.694059150
62 O3 Ryd(5p) 0.000002101 - 4.848542845
63 O3 Ryd(3p) 0.000000146 - 0.692258123
64 O3 Val(2p) 1.611136969 - -0.342054727
65 O3 Ryd(4p) 0.001173406 - 0.694059150
66 O3 Ryd(5p) 0.000002101 - 4.848542845
67 O3 Ryd(3p) 0.000000146 - 0.692258123
68 O3 Val(2p) 1.535050746 - -0.370480236
69 O3 Ryd(3p) 0.000689550 - 0.866537499
70 O3 Ryd(5p) 0.000072631 - 5.477783580
71 O3 Ryd(4p) 0.000023697 - 1.098674804
72 O3 Ryd(3d) 0.000000000 - 1.417687100
73 O3 Ryd(4d) 0.000000000 - 6.624554964
74 O3 Ryd(3d) 0.007676523 - 1.603677226
75 O3 Ryd(4d) 0.000085415 - 6.828422057
76 O3 Ryd(3d) 0.007676523 - 1.603677226
77 O3 Ryd(4d) 0.000085415 - 6.828422057
78 O3 Ryd(3d) -0.000000000 - 1.417687105
79 O3 Ryd(4d) -0.000000000 - 6.624554951
80 O3 Ryd(3d) 0.010143273 - 2.231553044
81 O3 Ryd(4d) 0.000043965 - 7.002156472

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(49.91%)p1.00(50.00%)d0.00(0.09%) 0.722179141 - 0.001057278
2 BD(1)O2(C1) 2s(37.04%)p1.68(62.33%)d0.02(0.63%) 1.290662494 - -0.528063563
3 BD(2)C1(O2) 1s(0.00%)p1.00(99.80%)d0.00(0.20%) 0.755805969 - -0.161332468
4 BD(2)O2(C1) 2s(0.00%)p1.00(99.57%)d0.00(0.43%) 1.618617527 - -0.345394137
5 BD(3)C1(O2) 1s(0.00%)p1.00(99.80%)d0.00(0.20%) 0.755805969 - -0.161332468
6 BD(3)O2(C1) 2s(0.00%)p1.00(99.57%)d0.00(0.43%) 1.618617527 - -0.345394137
7 BD(1)C1(O3) 1s(49.91%)p1.00(50.00%)d0.00(0.09%) 0.722179141 - 0.001057278
8 BD(1)O3(C1) 3s(37.04%)p1.68(62.33%)d0.02(0.63%) 1.290662494 - -0.528063563
9 CR(1)C1 s(100.00%) 1.999711301 - -10.255791469
10 CR(1)O2 s(100.00%)p0.00(0.00%) 1.999710896 - -18.944436668
11 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999710896 - -18.944436668
12 LP(1)O2 s(62.90%)p0.59(37.00%)d0.00(0.09%) 1.976107595 - -0.805059530
13 LP(1)O3 s(62.90%)p0.59(37.00%)d0.00(0.09%) 1.976107595 - -0.805059530
14 LP(2)O3 s(0.00%)p1.00(99.54%)d0.00(0.46%) 1.618696808 - -0.345524739
15 LP(3)O3 s(0.00%)p1.00(99.54%)d0.00(0.46%) 1.618696808 - -0.345524739
16 RY*(1)C1 s(0.00%)p1.00(100.00%) 0.021746076 - 1.273036555
17 RY*(2)C1 s(0.00%)p1.00(0.20%)d99.99(99.80%) 0.004044912 - 3.274381300
18 RY*(3)C1 s(0.00%)p1.00(0.20%)d99.99(99.80%) 0.004044912 - 3.274381300
19 RY*(4)C1 s(34.54%)p0.00(0.00%)d1.89(65.46%) 0.000372018 - 11.330089607
20 RY*(5)C1 s(96.95%)p0.00(0.00%)d0.03(3.05%) 0.000061146 - 2.208487401
21 RY*(6)C1 s(0.00%)p1.00(100.00%) 0.000019752 - 0.477821953
22 RY*(7)C1 s(0.00%)p1.00(100.00%) -0.000000000 - 0.808946737
23 RY*(8)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.399504142
24 RY*(9)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.069512096
25 RY*(10)C1 s(63.79%)p0.00(0.00%)d0.57(36.21%) 0.000000035 - 7.307063078
26 RY*(11)C1 s(0.00%)p1.00(100.00%) -0.000000000 - 1.851649382
27 RY*(12)C1 s(100.00%) 0.000000000 - 4.814553051
28 RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.450022520
29 RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.543865181
30 RY*(15)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 0.808946737
31 RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.523490805
32 RY*(17)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.399504142
33 RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.523490805
34 RY*(19)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.450022529
35 RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.543865495
36 RY*(21)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.069512096
37 RY*(22)C1 s(4.88%)p0.00(0.00%)d19.49(95.12%) 0.000001892 - 3.415840519
38 RY*(1)O2 s(0.00%)p1.00(82.82%)d0.21(17.18%) 0.001457032 - 1.183180208
39 RY*(2)O2 s(0.00%)p1.00(82.82%)d0.21(17.18%) 0.001457032 - 1.183180208
40 RY*(3)O2 s(35.71%)p0.43(15.39%)d1.37(48.90%) 0.000186775 - 2.134771989
41 RY*(4)O2 s(11.33%)p5.76(65.29%)d2.06(23.38%) 0.000153720 - 1.268652277
42 RY*(5)O2 s(5.07%)p16.09(81.54%)d2.64(13.39%) 0.000040163 - 3.276326371
43 RY*(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.699771824
44 RY*(7)O2 s(52.81%)p0.63(33.11%)d0.27(14.07%) 0.000002068 - 2.451760929
45 RY*(8)O2 s(0.00%)p1.00(99.98%)d0.00(0.02%) -0.000000000 - 4.836447577
46 RY*(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.699771824
47 RY*(10)O2 s(99.76%)p0.00(0.18%)d0.00(0.06%) 0.000000001 - 48.960331385
48 RY*(11)O2 s(92.04%)p0.06(5.55%)d0.03(2.41%) 0.000000449 - 2.611152464
49 RY*(12)O2 s(1.92%)p41.70(79.91%)d9.48(18.17%) 0.000000267 - 2.473030019
50 RY*(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.417687100
51 RY*(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.624554964
52 RY*(15)O2 s(0.00%)p1.00(12.46%)d7.03(87.54%) -0.000000000 - 1.416920066
53 RY*(16)O2 s(0.00%)p1.00(5.18%)d18.32(94.82%) -0.000000000 - 6.533979138
54 RY*(17)O2 s(0.00%)p1.00(12.46%)d7.03(87.54%) -0.000000000 - 1.416920066
55 RY*(18)O2 s(0.00%)p1.00(5.18%)d18.32(94.82%) -0.000000000 - 6.533979138
56 RY*(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.417687105
57 RY*(20)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 6.624554951
58 RY*(21)O2 s(0.00%)p1.00(99.98%)d0.00(0.02%) -0.000000000 - 4.836447577
59 RY*(22)O2 s(1.42%)p13.85(19.70%)d55.46(78.88%) 0.000000321 - 6.410175698
60 RY*(1)O3 s(0.00%)p1.00(82.85%)d0.21(17.15%) 0.001377751 - 1.183310810
61 RY*(2)O3 s(0.00%)p1.00(82.85%)d0.21(17.15%) 0.001377751 - 1.183310810
62 RY*(3)O3 s(35.71%)p0.43(15.39%)d1.37(48.90%) 0.000186775 - 2.134771990
63 RY*(4)O3 s(11.33%)p5.76(65.29%)d2.06(23.38%) 0.000153720 - 1.268652277
64 RY*(5)O3 s(5.07%)p16.09(81.54%)d2.64(13.39%) 0.000040163 - 3.276326374
65 RY*(6)O3 s(99.76%)p0.00(0.18%)d0.00(0.06%) 0.000000001 - 48.959116365
66 RY*(7)O3 s(91.87%)p0.08(7.53%)d0.01(0.60%) 0.000000026 - 2.177268106
67 RY*(8)O3 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000000 - 4.836447590
68 RY*(9)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.699771831
69 RY*(10)O3 s(38.69%)p1.05(40.45%)d0.54(20.86%) 0.000002311 - 2.131306522
70 RY*(11)O3 s(17.34%)p4.71(81.62%)d0.06(1.04%) 0.000000698 - 3.269382509
71 RY*(12)O3 s(0.00%)p1.00(99.98%)d0.00(0.02%) -0.000000000 - 4.836447476
72 RY*(13)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.417687100
73 RY*(14)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.624554964
74 RY*(15)O3 s(0.00%)p1.00(12.46%)d7.03(87.54%) -0.000000000 - 1.416921574
75 RY*(16)O3 s(0.00%)p1.00(5.18%)d18.32(94.82%) -0.000000000 - 6.533977725
76 RY*(17)O3 s(0.00%)p1.00(12.46%)d7.03(87.54%) -0.000000000 - 1.416919651
77 RY*(18)O3 s(0.00%)p1.00(5.18%)d18.32(94.82%) -0.000000000 - 6.533979534
78 RY*(19)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.417687105
79 RY*(20)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 6.624554951
80 RY*(21)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.699771831
81 RY*(22)O3 s(0.29%)p29.96(8.67%)d99.99(91.04%) 0.000000069 - 6.369376989

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 1426, 1427 1.997006512 - -1.200848895
2 BD(2)C1-O2 1428, 1429 1.998622249 - -0.472857723
3 BD(3)C1-O2 1430, 1431 1.998622249 - -0.472857723
4 BD(1)C1-O3 1432, 1433 1.997006512 - -1.200848895
5 CR(1)C1 1434 1.999711301 - -10.255791469
6 CR(1)O2 1435 1.999710896 - -18.944436668
7 CR(1)O3 1436 1.999710896 - -18.944436668
8 LP(1)O2 1437 1.976107595 - -0.805059530
9 LP(1)O3 1438 1.976107595 - -0.805059530
10 LP(2)O3 1439 1.618696808 - -0.345524739
11 LP(3)O3 1440 1.618696808 - -0.345524739
12 RY*(1)C1 1441 0.021746076 - 1.273036555
13 RY*(2)C1 1442 0.004044912 - 3.274381300
14 RY*(3)C1 1443 0.004044912 - 3.274381300
15 RY*(4)C1 1444 0.000372018 - 11.330089607
16 RY*(5)C1 1445 0.000061146 - 2.208487401
17 RY*(6)C1 1446 0.000019752 - 0.477821953
18 RY*(7)C1 1447 -0.000000000 - 0.808946737
19 RY*(8)C1 1448 0.000000000 - 1.399504142
20 RY*(9)C1 1449 0.000000000 - 1.069512096
21 RY*(10)C1 1450 0.000000035 - 7.307063078
22 RY*(11)C1 1451 -0.000000000 - 1.851649382
23 RY*(12)C1 1452 0.000000000 - 4.814553051
24 RY*(13)C1 1453 0.000000000 - 2.450022520
25 RY*(14)C1 1454 0.000000000 - 1.543865181
26 RY*(15)C1 1455 0.000000000 - 0.808946737
27 RY*(16)C1 1456 -0.000000000 - 2.523490805
28 RY*(17)C1 1457 0.000000000 - 1.399504142
29 RY*(18)C1 1458 0.000000000 - 2.523490805
30 RY*(19)C1 1459 -0.000000000 - 2.450022529
31 RY*(20)C1 1460 0.000000000 - 1.543865495
32 RY*(21)C1 1461 0.000000000 - 1.069512096
33 RY*(22)C1 1462 0.000001892 - 3.415840519
34 RY*(1)O2 1463 0.001457032 - 1.183180208
35 RY*(2)O2 1464 0.001457032 - 1.183180208
36 RY*(3)O2 1465 0.000186775 - 2.134771989
37 RY*(4)O2 1466 0.000153720 - 1.268652277
38 RY*(5)O2 1467 0.000040163 - 3.276326371
39 RY*(6)O2 1468 0.000000000 - 0.699771824
40 RY*(7)O2 1469 0.000002068 - 2.451760929
41 RY*(8)O2 1470 -0.000000000 - 4.836447577
42 RY*(9)O2 1471 0.000000000 - 0.699771824
43 RY*(10)O2 1472 0.000000001 - 48.960331385
44 RY*(11)O2 1473 0.000000449 - 2.611152464
45 RY*(12)O2 1474 0.000000267 - 2.473030019
46 RY*(13)O2 1475 0.000000000 - 1.417687100
47 RY*(14)O2 1476 0.000000000 - 6.624554964
48 RY*(15)O2 1477 -0.000000000 - 1.416920066
49 RY*(16)O2 1478 -0.000000000 - 6.533979138
50 RY*(17)O2 1479 -0.000000000 - 1.416920066
51 RY*(18)O2 1480 -0.000000000 - 6.533979138
52 RY*(19)O2 1481 -0.000000000 - 1.417687105
53 RY*(20)O2 1482 -0.000000000 - 6.624554951
54 RY*(21)O2 1483 -0.000000000 - 4.836447577
55 RY*(22)O2 1484 0.000000321 - 6.410175698
56 RY*(1)O3 1485 0.001377751 - 1.183310810
57 RY*(2)O3 1486 0.001377751 - 1.183310810
58 RY*(3)O3 1487 0.000186775 - 2.134771990
59 RY*(4)O3 1488 0.000153720 - 1.268652277
60 RY*(5)O3 1489 0.000040163 - 3.276326374
61 RY*(6)O3 1490 0.000000001 - 48.959116365
62 RY*(7)O3 1491 0.000000026 - 2.177268106
63 RY*(8)O3 1492 0.000000000 - 4.836447590
64 RY*(9)O3 1493 0.000000000 - 0.699771831
65 RY*(10)O3 1494 0.000002311 - 2.131306522
66 RY*(11)O3 1495 0.000000698 - 3.269382509
67 RY*(12)O3 1496 -0.000000000 - 4.836447476
68 RY*(13)O3 1497 0.000000000 - 1.417687100
69 RY*(14)O3 1498 0.000000000 - 6.624554964
70 RY*(15)O3 1499 -0.000000000 - 1.416921574
71 RY*(16)O3 1500 -0.000000000 - 6.533977725
72 RY*(17)O3 1501 -0.000000000 - 1.416919651
73 RY*(18)O3 1502 -0.000000000 - 6.533979534
74 RY*(19)O3 1503 -0.000000000 - 1.417687105
75 RY*(20)O3 1504 -0.000000000 - 6.624554951
76 RY*(21)O3 1505 0.000000000 - 0.699771831
77 RY*(22)O3 1506 0.000000069 - 6.369376989
78 BD*(1)C1-O2 0.015835122 - 0.673842610
79 BD*(2)C1-O2 0.375801247 - -0.033868882
80 BD*(3)C1-O2 0.375801247 - -0.033868882
81 BD*(1)C1-O3 0.015835122 - 0.673842610

Quote

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