WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	O3
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-225.490169397 Hartree
Dipole Moment	0.6817 Debye
Server	class (270093)
CPU time	3.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	O	0.254244
2	O	-0.127122
3	O	-0.127122

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1	2	-	-19.43871
2	B2	2	-	-19.25606
3	A1	2	-	-19.25603
4	A1	2	-	-1.38762
5	B2	2	-	-1.11805
6	A1	2	-	-0.79363
7	B1	2	-	-0.61801
8	A1	2	-	-0.60938
9	B2	2	-	-0.6084
10	A2	2	-	-0.37962
11	B2	2	-	-0.36323
12	A1	2	-	-0.35291
13	B1	0	-	-0.20074
14	A1	0	-	0.04828
15	A1	0	-	0.06825
16	B2	0	-	0.08629
17	B1	0	-	0.11734
18	A1	0	-	0.12714
19	B2	0	-	0.16594
20	A2	0	-	0.18674
21	A1	0	-	0.19403
22	B2	0	-	0.20323
23	B1	0	-	0.21079
24	A1	0	-	0.21138
25	B2	0	-	0.26954
26	A1	0	-	0.30323
27	B2	0	-	0.34468
28	A1	0	-	0.83723
29	B1	0	-	0.89762
30	A1	0	-	0.9085
31	B2	0	-	0.91536
32	B2	0	-	0.94784
33	A1	0	-	0.97166
34	A2	0	-	0.99226
35	B1	0	-	1.00961
36	B2	0	-	1.05187
37	A1	0	-	1.13567
38	B1	0	-	1.14961
39	A2	0	-	1.16475
40	A1	0	-	1.23697
41	A1	0	-	1.37657
42	B2	0	-	1.43014
43	A2	0	-	1.47179
44	B2	0	-	1.47443
45	B1	0	-	1.5087
46	A1	0	-	1.5598
47	B2	0	-	1.84214
48	A1	0	-	2.0371
49	B1	0	-	2.11112
50	A2	0	-	2.22998
51	B2	0	-	2.23079
52	A1	0	-	2.34096
53	B2	0	-	2.49713
54	A1	0	-	2.54562
55	B2	0	-	4.60922
56	B1	0	-	4.63164
57	A1	0	-	4.63268
58	A2	0	-	4.87124
59	B2	0	-	4.90694
60	B1	0	-	4.94373
61	A1	0	-	4.96449
62	A1	0	-	5.75041
63	B2	0	-	6.33914
64	B1	0	-	6.508
65	A1	0	-	6.56498
66	A2	0	-	6.5922
67	B2	0	-	6.63941
68	B1	0	-	6.68674
69	A1	0	-	6.69667
70	A2	0	-	6.72926
71	A2	0	-	6.7618
72	A1	0	-	6.80832
73	B1	0	-	6.8222
74	B2	0	-	6.82246
75	A1	0	-	6.92942
76	B2	0	-	6.97419
77	A1	0	-	7.15782
78	B2	0	-	7.28401
79	A1	0	-	49.61265
80	A1	0	-	49.67048
81	B2	0	-	49.78407
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	0.27871
2	O	-0.13936
3	O	-0.13936

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	O1 Cor(1S)	1.999834999	-	-19.290987340
2	O1 Val(2S)	1.641020110	-	-1.026691018
3	O1 Ryd(3S)	0.018359688	-	0.838814006
4	O1 Ryd(4S)	0.000139507	-	1.593407795
5	O1 Ryd(5S)	0.000000015	-	48.890189250
6	O1 Val(2p)	1.344145978	-	-0.472955388
7	O1 Ryd(4p)	0.000750181	-	0.587457637
8	O1 Ryd(3p)	0.000004857	-	0.580242002
9	O1 Ryd(5p)	0.000000047	-	4.704817469
10	O1 Val(2p)	1.115494868	-	-0.441852885
11	O1 Ryd(4p)	0.009238774	-	0.807681848
12	O1 Ryd(3p)	0.000497341	-	0.595739294
13	O1 Ryd(5p)	0.000030319	-	5.294520217
14	O1 Val(2p)	1.562524569	-	-0.481904418
15	O1 Ryd(4p)	0.002407538	-	0.707671687
16	O1 Ryd(3p)	0.000212903	-	0.581891973
17	O1 Ryd(5p)	0.000068394	-	4.897578857
18	O1 Ryd(3d)	0.005272723	-	1.457906410
19	O1 Ryd(4d)	0.000003384	-	6.558175348
20	O1 Ryd(3d)	0.003690090	-	1.424316024
21	O1 Ryd(4d)	0.000010090	-	6.474700674
22	O1 Ryd(3d)	0.007359055	-	2.111579336
23	O1 Ryd(4d)	0.000044000	-	6.972180228
24	O1 Ryd(3d)	0.005118318	-	1.832231332
25	O1 Ryd(4d)	0.000014929	-	6.755277004
26	O1 Ryd(3d)	0.005032935	-	1.461513947
27	O1 Ryd(4d)	0.000013939	-	6.607839316
28	O2 Cor(1S)	1.999893375	-	-19.107834704
29	O2 Val(2S)	1.838351327	-	-0.993855005
30	O2 Ryd(3S)	0.009389301	-	0.559340650
31	O2 Ryd(4S)	0.001293355	-	1.280372489
32	O2 Ryd(5S)	0.000000051	-	49.533537126
33	O2 Val(2p)	1.320249136	-	-0.352724217
34	O2 Ryd(3p)	0.001184376	-	0.575636033
35	O2 Ryd(4p)	0.000100592	-	0.757973445
36	O2 Ryd(5p)	0.000002452	-	4.678162656
37	O2 Val(2p)	1.238309161	-	-0.323383777
38	O2 Ryd(3p)	0.005556931	-	0.675921187
39	O2 Ryd(4p)	0.000200104	-	0.722941127
40	O2 Ryd(5p)	0.000011749	-	5.039206239
41	O2 Val(2p)	1.717339871	-	-0.354555102
42	O2 Ryd(3p)	0.003050371	-	0.623204022
43	O2 Ryd(4p)	0.000167120	-	0.782524690
44	O2 Ryd(5p)	0.000009313	-	4.824938259
45	O2 Ryd(3d)	0.001091712	-	2.359473611
46	O2 Ryd(4d)	0.000004394	-	6.245593917
47	O2 Ryd(3d)	0.000423967	-	2.235735718
48	O2 Ryd(4d)	0.000004697	-	6.042196278
49	O2 Ryd(3d)	0.001136786	-	2.552467370
50	O2 Ryd(4d)	0.000019898	-	6.524857204
51	O2 Ryd(3d)	0.000795967	-	2.439512380
52	O2 Ryd(4d)	0.000019975	-	6.398461312
53	O2 Ryd(3d)	0.000729098	-	2.379124140
54	O2 Ryd(4d)	0.000020147	-	6.252424769
55	O3 Cor(1S)	1.999893375	-	-19.107834704
56	O3 Val(2S)	1.838351327	-	-0.993855005
57	O3 Ryd(3S)	0.009389301	-	0.559340650
58	O3 Ryd(4S)	0.001293355	-	1.280372489
59	O3 Ryd(5S)	0.000000051	-	49.533537126
60	O3 Val(2p)	1.320249136	-	-0.352724217
61	O3 Ryd(3p)	0.001184376	-	0.575636033
62	O3 Ryd(4p)	0.000100592	-	0.757973445
63	O3 Ryd(5p)	0.000002452	-	4.678162656
64	O3 Val(2p)	1.238309161	-	-0.323383777
65	O3 Ryd(3p)	0.005556931	-	0.675921187
66	O3 Ryd(4p)	0.000200104	-	0.722941127
67	O3 Ryd(5p)	0.000011749	-	5.039206240
68	O3 Val(2p)	1.717339871	-	-0.354555102
69	O3 Ryd(3p)	0.003050371	-	0.623204022
70	O3 Ryd(4p)	0.000167120	-	0.782524690
71	O3 Ryd(5p)	0.000009313	-	4.824938259
72	O3 Ryd(3d)	0.001091712	-	2.359473611
73	O3 Ryd(4d)	0.000004394	-	6.245593917
74	O3 Ryd(3d)	0.000423967	-	2.235735718
75	O3 Ryd(4d)	0.000004697	-	6.042196278
76	O3 Ryd(3d)	0.001136786	-	2.552467370
77	O3 Ryd(4d)	0.000019898	-	6.524857204
78	O3 Ryd(3d)	0.000795967	-	2.439512380
79	O3 Ryd(4d)	0.000019975	-	6.398461312
80	O3 Ryd(3d)	0.000729098	-	2.379124140
81	O3 Ryd(4d)	0.000020147	-	6.252424769

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1(O2) 1s(23.25%)p3.29(76.40%)d0.02(0.35%)	1.175711037	-	-0.560181932
2	BD(1)O2(O1) 2s(14.56%)p5.86(85.27%)d0.01(0.17%)	0.876468608	-	-0.337378475
3	BD(1)O1(O3) 1s(23.25%)p3.29(76.40%)d0.02(0.35%)	1.175711037	-	-0.560181932
4	BD(1)O3(O1) 3s(14.56%)p5.86(85.27%)d0.01(0.17%)	0.876468608	-	-0.337378475
5	CR(1)O1 s(100.00%)	1.321283162	-	-0.354161641
6	CR(1)O2 s(100.00%)p0.00(0.00%)	1.321283162	-	-0.354161641
7	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999835006	-	-19.290939823
8	LP(1)O1 s(54.32%)p0.84(45.61%)d0.00(0.07%)	1.999892908	-	-19.108143655
9	LP(2)O1 s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.999892908	-	-19.108143655
10	LP(1)O2 s(81.09%)p0.23(18.90%)d0.00(0.01%)	1.994007260	-	-0.808588167
11	LP(2)O2 s(5.04%)p18.85(94.92%)d0.01(0.04%)	1.348601243	-	-0.476125175
12	LP(1)O3 s(81.09%)p0.23(18.90%)d0.00(0.01%)	1.997972088	-	-0.902841658
13	LP(2)O3 s(5.04%)p18.85(94.92%)d0.01(0.04%)	1.935235132	-	-0.405424642
14	RY*(1)O1 s(47.94%)p0.06(3.10%)d1.02(48.96%)	1.997972088	-	-0.902841658
15	RY*(2)O1 s(0.00%)p1.00(63.37%)d0.58(36.63%)	1.935235132	-	-0.405424642
16	RY*(3)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.012425454	-	0.921563982
17	RY*(4)O1 s(0.00%)p1.00(54.09%)d0.85(45.91%)	0.007331151	-	0.854483305
18	RY*(5)O1 s(40.21%)p1.09(43.82%)d0.40(15.97%)	0.005276106	-	1.430107362
19	RY*(6)O1 s(22.79%)p2.22(50.53%)d1.17(26.68%)	0.001516119	-	1.901048755
20	RY*(7)O1 s(0.00%)p1.00(82.80%)d0.21(17.20%)	0.000813831	-	1.209184301
21	RY*(8)O1 s(0.00%)p1.00(100.00%)	0.000037979	-	0.872973664
22	RY*(9)O1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000014529	-	0.772212965
23	RY*(10)O1 s(0.00%)p1.00(100.00%)	-0.000000000	-	0.589028146
24	RY*(11)O1 s(26.36%)p2.79(73.53%)d0.00(0.10%)	0.000000000	-	5.327858624
25	RY*(12)O1 s(0.73%)p99.99(98.92%)d0.49(0.36%)	-0.000000000	-	0.580288253
26	RY*(13)O1 s(0.00%)p1.00(100.00%)	0.000002152	-	0.672234296
27	RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000004510	-	4.854687166
28	RY*(15)O1 s(0.00%)p1.00(0.27%)d99.99(99.73%)	-0.000000000	-	4.704814229
29	RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	6.585974395
30	RY*(17)O1 s(99.99%)p0.00(0.01%)d0.00(0.00%)	-0.000000000	-	1.425838922
31	RY*(18)O1 s(0.00%)p1.00(0.21%)d99.99(99.79%)	-0.000000000	-	6.474734042
32	RY*(19)O1 s(53.96%)p0.26(13.82%)d0.60(32.22%)	0.000000001	-	48.939001534
33	RY*(20)O1 s(0.38%)p1.57(0.60%)d99.99(99.02%)	-0.000000000	-	6.912525894
34	RY*(21)O1 s(6.82%)p2.46(16.79%)d11.20(76.39%)	0.000001748	-	2.125923673
35	RY*(22)O1 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000000384	-	6.641403053
36	RY*(1)O2 s(49.96%)p0.89(44.66%)d0.11(5.39%)	0.000000001	-	1.311912656
37	RY*(2)O2 s(0.00%)p1.00(79.08%)d0.26(20.92%)	0.000000000	-	6.609558417
38	RY*(3)O2 s(52.11%)p0.74(38.75%)d0.18(9.15%)	0.005217314	-	0.606674531
39	RY*(4)O2 s(4.99%)p14.86(74.21%)d4.17(20.80%)	0.001778163	-	1.068896055
40	RY*(5)O2 s(21.89%)p3.19(69.76%)d0.38(8.35%)	0.001221973	-	0.842468024
41	RY*(6)O2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000235039	-	1.005161257
42	RY*(7)O2 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000037032	-	1.097095755
43	RY*(8)O2 s(60.23%)p0.66(39.76%)d0.00(0.01%)	-0.000000000	-	4.680677388
44	RY*(9)O2 s(0.14%)p99.99(99.80%)d0.38(0.05%)	0.000000007	-	49.519605512
45	RY*(10)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000260	-	1.382986717
46	RY*(11)O2 s(1.85%)p51.68(95.63%)d1.36(2.52%)	0.000001772	-	4.989623129
47	RY*(12)O2 s(0.89%)p99.99(98.73%)d0.42(0.37%)	-0.000000000	-	0.563906179
48	RY*(13)O2 s(0.00%)p1.00(16.42%)d5.09(83.58%)	0.000005980	-	0.662040752
49	RY*(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000941	-	4.803908535
50	RY*(15)O2 s(0.00%)p1.00(4.52%)d21.10(95.48%)	-0.000000000	-	2.131750500
51	RY*(16)O2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	-0.000000000	-	6.241915199
52	RY*(17)O2 s(1.10%)p8.58(9.43%)d81.36(89.47%)	-0.000000000	-	2.158075079
53	RY*(18)O2 s(0.28%)p5.54(1.53%)d99.99(98.20%)	-0.000000000	-	6.050988682
54	RY*(19)O2 s(1.59%)p8.05(12.79%)d53.87(85.62%)	0.000000960	-	2.411086306
55	RY*(20)O2 s(0.02%)p2.27(0.05%)d99.99(99.93%)	0.000000714	-	6.477730825
56	RY*(21)O2 s(2.83%)p3.10(8.78%)d31.21(88.38%)	0.000000003	-	2.228683490
57	RY*(22)O2 s(1.43%)p4.91(7.02%)d64.02(91.55%)	0.000000205	-	6.430835388
58	RY*(1)O3 s(49.96%)p0.89(44.66%)d0.11(5.39%)	0.000001440	-	2.213066306
59	RY*(2)O3 s(0.00%)p1.00(79.08%)d0.26(20.92%)	0.000001527	-	5.892026278
60	RY*(3)O3 s(52.11%)p0.74(38.75%)d0.18(9.15%)	0.005217314	-	0.606674531
61	RY*(4)O3 s(4.99%)p14.86(74.21%)d4.17(20.80%)	0.001778163	-	1.068896055
62	RY*(5)O3 s(21.89%)p3.19(69.76%)d0.38(8.35%)	0.001221973	-	0.842468024
63	RY*(6)O3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000235039	-	1.005161257
64	RY*(7)O3 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000037032	-	1.097095754
65	RY*(8)O3 s(60.23%)p0.66(39.76%)d0.00(0.01%)	-0.000000000	-	4.680677388
66	RY*(9)O3 s(0.14%)p99.99(99.80%)d0.38(0.05%)	0.000000007	-	49.519605512
67	RY*(10)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000260	-	1.382986716
68	RY*(11)O3 s(1.85%)p51.68(95.63%)d1.36(2.52%)	0.000001772	-	4.989623129
69	RY*(12)O3 s(0.89%)p99.99(98.73%)d0.42(0.37%)	-0.000000000	-	0.563906179
70	RY*(13)O3 s(0.00%)p1.00(16.42%)d5.09(83.58%)	0.000005980	-	0.662040752
71	RY*(14)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000941	-	4.803908535
72	RY*(15)O3 s(0.00%)p1.00(4.52%)d21.10(95.48%)	-0.000000000	-	2.131750500
73	RY*(16)O3 s(0.00%)p1.00(0.02%)d99.99(99.98%)	-0.000000000	-	6.241915199
74	RY*(17)O3 s(1.10%)p8.58(9.43%)d81.36(89.47%)	0.000000000	-	2.158075079
75	RY*(18)O3 s(0.28%)p5.54(1.53%)d99.99(98.20%)	-0.000000000	-	6.050988682
76	RY*(19)O3 s(1.59%)p8.05(12.79%)d53.87(85.62%)	0.000000960	-	2.411086305
77	RY*(20)O3 s(0.02%)p2.27(0.05%)d99.99(99.93%)	0.000000714	-	6.477730825
78	RY*(21)O3 s(2.83%)p3.10(8.78%)d31.21(88.38%)	0.000000003	-	2.228683490
79	RY*(22)O3 s(1.43%)p4.91(7.02%)d64.02(91.55%)	0.000000205	-	6.430835388
80	BD(1)O2(O3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.000001440	-	2.213066306
81	BD(1)O3(O2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.000001527	-	5.892026279

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1-O2	157, 158	1.996466525	-	-1.098330869
2	BD(1)O1-O3	159, 160	1.996466525	-	-1.098330869
3	BD*(1)O2-O3		1.994723892	-	-0.374836411
4	CR(1)O1	161	1.999835006	-	-19.290939823
5	CR(1)O2	162	1.999892908	-	-19.108143655
6	CR(1)O3	163	1.999892908	-	-19.108143655
7	LP(1)O1	164	1.994007260	-	-0.808588167
8	LP(2)O1	165	1.348601243	-	-0.476125175
9	LP(1)O2	166	1.997972088	-	-0.902841658
10	LP(2)O2	167	1.935235132	-	-0.405424642
11	LP(1)O3	168	1.997972088	-	-0.902841658
12	LP(2)O3	169	1.935235132	-	-0.405424642
13	RY*(1)O1	170	0.012425454	-	0.921563982
14	RY*(2)O1	171	0.007331151	-	0.854483305
15	RY*(3)O1	172	0.005276106	-	1.430107362
16	RY*(4)O1	173	0.001516119	-	1.901048755
17	RY*(5)O1	174	0.000813831	-	1.209184301
18	RY*(6)O1	175	0.000037979	-	0.872973664
19	RY*(7)O1	176	0.000014529	-	0.772212965
20	RY*(8)O1	177	-0.000000000	-	0.589028146
21	RY*(9)O1	178	0.000000000	-	5.327858624
22	RY*(10)O1	179	-0.000000000	-	0.580288253
23	RY*(11)O1	180	0.000002152	-	0.672234296
24	RY*(12)O1	181	0.000004510	-	4.854687166
25	RY*(13)O1	182	-0.000000000	-	4.704814229
26	RY*(14)O1	183	-0.000000000	-	6.585974395
27	RY*(15)O1	184	-0.000000000	-	1.425838922
28	RY*(16)O1	185	-0.000000000	-	6.474734042
29	RY*(17)O1	186	0.000000001	-	48.939001534
30	RY*(18)O1	187	-0.000000000	-	6.912525894
31	RY*(19)O1	188	0.000001748	-	2.125923673
32	RY*(20)O1	189	0.000000384	-	6.641403053
33	RY*(21)O1	190	0.000000001	-	1.311912656
34	RY*(22)O1	191	0.000000000	-	6.609558417
35	RY*(1)O2	192	0.005217314	-	0.606674531
36	RY*(2)O2	193	0.001778163	-	1.068896055
37	RY*(3)O2	194	0.001221973	-	0.842468024
38	RY*(4)O2	195	0.000235039	-	1.005161257
39	RY*(5)O2	196	0.000037032	-	1.097095755
40	RY*(6)O2	197	-0.000000000	-	4.680677388
41	RY*(7)O2	198	0.000000007	-	49.519605512
42	RY*(8)O2	199	0.000000260	-	1.382986717
43	RY*(9)O2	200	0.000001772	-	4.989623129
44	RY*(10)O2	201	0.000000000	-	0.563906179
45	RY*(11)O2	202	0.000005980	-	0.662040752
46	RY*(12)O2	203	0.000000941	-	4.803908535
47	RY*(13)O2	204	-0.000000000	-	2.131750500
48	RY*(14)O2	205	-0.000000000	-	6.241915199
49	RY*(15)O2	206	-0.000000000	-	2.158075079
50	RY*(16)O2	207	-0.000000000	-	6.050988682
51	RY*(17)O2	208	0.000000960	-	2.411086306
52	RY*(18)O2	209	0.000000714	-	6.477730825
53	RY*(19)O2	210	0.000000003	-	2.228683490
54	RY*(20)O2	211	0.000000205	-	6.430835388
55	RY*(21)O2	212	0.000001440	-	2.213066306
56	RY*(22)O2	213	0.000001527	-	5.892026278
57	RY*(1)O3	214	0.005217314	-	0.606674531
58	RY*(2)O3	215	0.001778163	-	1.068896055
59	RY*(3)O3	216	0.001221973	-	0.842468024
60	RY*(4)O3	217	0.000235039	-	1.005161257
61	RY*(5)O3	218	0.000037032	-	1.097095754
62	RY*(6)O3	219	0.000000000	-	4.680677388
63	RY*(7)O3	220	0.000000007	-	49.519605512
64	RY*(8)O3	221	0.000000260	-	1.382986716
65	RY*(9)O3	222	0.000001772	-	4.989623129
66	RY*(10)O3	223	-0.000000000	-	0.563906179
67	RY*(11)O3	224	0.000005980	-	0.662040752
68	RY*(12)O3	225	0.000000941	-	4.803908535
69	RY*(13)O3	226	0.000000000	-	2.131750500
70	RY*(14)O3	227	-0.000000000	-	6.241915199
71	RY*(15)O3	228	0.000000000	-	2.158075079
72	RY*(16)O3	229	-0.000000000	-	6.050988682
73	RY*(17)O3	230	0.000000960	-	2.411086305
74	RY*(18)O3	231	0.000000714	-	6.477730825
75	RY*(19)O3	232	0.000000003	-	2.228683490
76	RY*(20)O3	233	0.000000205	-	6.430835388
77	RY*(21)O3	234	0.000001440	-	2.213066306
78	RY*(22)O3	235	0.000001527	-	5.892026279
79	BD*(1)O1-O2		0.055713119	-	0.200770462
80	BD*(1)O1-O3		0.055713119	-	0.200770462
81	BD(1)O2-O3	236, 237	0.647842430	-	-0.333486870

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